REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2o5p_1_A DATA FIRST_RESID 44 DATA SEQUENCE QEVEFDIPPQ ALGSALQEFG RQADIQVLYR PEEVRNKRSS AIKGKLEPNQ DATA SEQUENCE AITELLRGTG ASVDFQGNAI TISVAEAADS SVDLGATMIT SNQLGTITED DATA SEQUENCE SGSYTPGTIA TATRLVLTPR ETPQSITVVT RQNMDDFGLN NIDDVMRHTP DATA SEQUENCE GITVSAYDTD RNNYYARGFS INNFQYDGIP STARNVGYSA GNTLSDMAIY DATA SEQUENCE DRVEVLKGAT GLLTGAGSLG ATINLIRKKP THEFKGHVEL GAGSWDNYRS DATA SEQUENCE ELDVSGPLTE SGNVRGRAVA AYQDKHSFMD HYERKTSVYY GILEFDLNPD DATA SEQUENCE TMLTVGADYQ DNDPKGSGWS GSFPLFDSQG NRNDVSRSFN NGAKWSSWEQ DATA SEQUENCE YTRTVFANLE HNFANGWVGK VQLDHKINGY HAPLGAIMGD WPAPDNSAKI DATA SEQUENCE VAQKYTGETK SNSLDIYLTG PFQFLGREHE LVVGTSASFS HWEGKSYWNL DATA SEQUENCE RNYDNTTDDF INWDGDIGKP DWGTPSQYID DKTRQLGSYM TARFNVTDDL DATA SEQUENCE NLFLGGRVVD YRVTGLNPTI RESGRFIPYV GAVYDLNDTY SVYASYTDIF DATA SEQUENCE MPQDSWYRDS SNKLLEPDEG QNYEIGIKGE YLDGRLNTSL AYFEIHEENR DATA SEQUENCE AEEDALYNSK PTNPAITYAY KGIKAKTKGY EAEISGELAP GWQVQAGYTH DATA SEQUENCE KIIRDDSGKK VSTWEPQDQL SLYTSYKFKG ALDKLTVGGG ARWQGKSWQM DATA SEQUENCE VYNNPRSRWE KFSQEDYWLV DLMARYQITD KLSASVNVNN VFDKTYYTNI DATA SEQUENCE GFYTSASYGD PRNLMFSTRW DF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 44 Q HA 0.000 nan 4.340 nan 0.000 0.214 44 Q C 0.000 176.039 176.000 0.065 0.000 1.003 44 Q CA 0.000 55.836 55.803 0.054 0.000 1.022 44 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 45 E N 1.121 121.360 120.200 0.065 0.000 2.498 45 E HA 0.194 4.539 4.350 -0.007 0.000 0.252 45 E C -1.207 175.421 176.600 0.048 0.000 1.025 45 E CA 0.081 56.528 56.400 0.077 0.000 0.938 45 E CB 0.506 30.246 29.700 0.067 0.000 0.947 45 E HN 0.235 nan 8.360 nan 0.000 0.478 46 V N 4.213 124.152 119.914 0.042 0.000 2.769 46 V HA 0.159 4.275 4.120 -0.007 0.000 0.312 46 V C -0.183 175.801 176.094 -0.183 0.000 1.058 46 V CA -0.794 61.416 62.300 -0.150 0.000 0.952 46 V CB 1.918 33.488 31.823 -0.422 0.000 1.019 46 V HN 0.685 nan 8.190 nan 0.000 0.445 47 E N 2.174 122.232 120.200 -0.238 0.000 2.166 47 E HA 0.339 4.685 4.350 -0.007 0.000 0.279 47 E C -1.334 175.073 176.600 -0.322 0.000 1.095 47 E CA 0.271 56.575 56.400 -0.159 0.000 0.888 47 E CB 0.160 29.809 29.700 -0.084 0.000 1.041 47 E HN 0.366 nan 8.360 nan 0.000 0.414 48 F N 2.373 122.308 119.950 -0.025 0.000 2.492 48 F HA 0.378 4.901 4.527 -0.007 0.000 0.327 48 F C 0.205 176.001 175.800 -0.006 0.000 1.079 48 F CA -0.693 57.284 58.000 -0.039 0.000 0.967 48 F CB 1.716 40.704 39.000 -0.021 0.000 1.169 48 F HN 0.273 nan 8.300 nan 0.000 0.472 49 D N 3.311 123.846 120.400 0.224 0.000 2.752 49 D HA 0.245 4.881 4.640 -0.007 0.000 0.242 49 D C -1.312 175.066 176.300 0.130 0.000 1.295 49 D CA 0.068 54.151 54.000 0.138 0.000 0.846 49 D CB 0.163 41.011 40.800 0.081 0.000 1.454 49 D HN 0.371 nan 8.370 nan 0.000 0.535 50 I N 3.571 124.228 120.570 0.144 0.000 2.390 50 I HA 0.337 4.502 4.170 -0.007 0.000 0.283 50 I C -2.120 174.040 176.117 0.072 0.000 1.016 50 I CA -1.750 59.618 61.300 0.112 0.000 1.151 50 I CB 1.852 39.940 38.000 0.147 0.000 1.293 50 I HN 0.002 nan 8.210 nan 0.000 0.458 51 P HA 0.303 nan 4.420 nan 0.000 0.276 51 P C -2.646 174.670 177.300 0.027 0.000 1.252 51 P CA -2.005 61.117 63.100 0.038 0.000 0.802 51 P CB -0.230 31.491 31.700 0.035 0.000 1.035 52 P HA 0.072 nan 4.420 nan 0.000 0.265 52 P C -0.388 176.917 177.300 0.008 0.000 1.193 52 P CA 0.661 63.765 63.100 0.007 0.000 0.765 52 P CB 0.120 31.823 31.700 0.005 0.000 0.823 53 Q N 1.305 121.106 119.800 0.000 0.000 2.841 53 Q HA 0.646 4.982 4.340 -0.007 0.000 0.309 53 Q C -1.266 174.728 176.000 -0.010 0.000 0.868 53 Q CA -1.398 54.406 55.803 0.003 0.000 0.760 53 Q CB 0.526 29.270 28.738 0.011 0.000 1.454 53 Q HN 0.301 nan 8.270 nan 0.000 0.449 54 A N 1.077 123.895 122.820 -0.004 0.000 2.583 54 A HA 0.037 4.353 4.320 -0.007 0.000 0.249 54 A C 0.837 178.389 177.584 -0.054 0.000 1.035 54 A CA -0.021 52.007 52.037 -0.014 0.000 0.777 54 A CB -0.112 18.895 19.000 0.011 0.000 0.942 54 A HN 0.705 nan 8.150 nan 0.000 0.516 55 L N 4.136 125.308 121.223 -0.085 0.000 2.129 55 L HA -0.121 4.215 4.340 -0.007 0.000 0.212 55 L C 2.243 178.953 176.870 -0.268 0.000 1.087 55 L CA 2.782 57.528 54.840 -0.156 0.000 0.757 55 L CB -1.054 40.907 42.059 -0.162 0.000 0.896 55 L HN 0.817 nan 8.230 nan 0.000 0.434 56 G N -1.848 106.806 108.800 -0.243 0.000 2.480 56 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.216 56 G HA3 -0.285 3.671 3.960 -0.007 0.000 0.216 56 G C 1.632 176.442 174.900 -0.149 0.000 1.200 56 G CA 0.873 45.781 45.100 -0.320 0.000 0.782 56 G HN 0.453 nan 8.290 nan 0.000 0.554 57 S N 0.867 116.546 115.700 -0.036 0.000 2.387 57 S HA -0.092 4.374 4.470 -0.007 0.000 0.230 57 S C 2.748 177.347 174.600 -0.000 0.000 1.035 57 S CA 1.428 59.632 58.200 0.005 0.000 1.014 57 S CB -0.391 62.817 63.200 0.013 0.000 0.836 57 S HN 0.617 nan 8.310 nan 0.000 0.466 58 A N 1.121 123.920 122.820 -0.035 0.000 1.898 58 A HA 0.023 4.338 4.320 -0.007 0.000 0.216 58 A C 2.099 179.704 177.584 0.035 0.000 1.181 58 A CA 1.084 53.122 52.037 0.001 0.000 0.620 58 A CB -0.655 18.324 19.000 -0.034 0.000 0.819 58 A HN 0.466 nan 8.150 nan 0.000 0.442 59 L N -1.301 119.876 121.223 -0.077 0.000 2.046 59 L HA -0.236 4.100 4.340 -0.007 0.000 0.208 59 L C 2.870 179.827 176.870 0.145 0.000 1.077 59 L CA 1.704 56.521 54.840 -0.037 0.000 0.747 59 L CB -0.495 41.380 42.059 -0.306 0.000 0.896 59 L HN 0.412 nan 8.230 nan 0.000 0.432 60 Q N 0.075 119.955 119.800 0.133 0.000 2.084 60 Q HA -0.239 4.097 4.340 -0.007 0.000 0.202 60 Q C 2.125 178.209 176.000 0.140 0.000 0.978 60 Q CA 1.639 57.545 55.803 0.171 0.000 0.844 60 Q CB 0.011 28.836 28.738 0.146 0.000 0.898 60 Q HN 0.362 nan 8.270 nan 0.000 0.426 61 E N -1.078 119.194 120.200 0.119 0.000 2.077 61 E HA -0.192 4.154 4.350 -0.007 0.000 0.193 61 E C 1.561 178.249 176.600 0.147 0.000 0.989 61 E CA 0.942 57.407 56.400 0.108 0.000 0.800 61 E CB -0.144 29.612 29.700 0.095 0.000 0.746 61 E HN 0.371 nan 8.360 nan 0.000 0.452 62 F N 0.578 120.568 119.950 0.067 0.000 2.102 62 F HA -0.101 4.422 4.527 -0.007 0.000 0.298 62 F C 2.053 177.927 175.800 0.123 0.000 1.105 62 F CA 1.877 59.948 58.000 0.118 0.000 1.239 62 F CB -0.667 38.362 39.000 0.047 0.000 0.991 62 F HN 0.037 nan 8.300 nan 0.000 0.474 63 G N 0.023 109.004 108.800 0.302 0.000 2.476 63 G HA2 -0.347 3.609 3.960 -0.007 0.000 0.218 63 G HA3 -0.347 3.609 3.960 -0.007 0.000 0.218 63 G C 1.812 176.739 174.900 0.045 0.000 1.164 63 G CA 1.012 46.228 45.100 0.193 0.000 0.768 63 G HN 0.354 nan 8.290 nan 0.000 0.560 64 R N -0.121 120.398 120.500 0.031 0.000 2.070 64 R HA -0.058 4.277 4.340 -0.007 0.000 0.232 64 R C 2.809 178.964 176.300 -0.240 0.000 1.138 64 R CA 1.833 57.934 56.100 0.001 0.000 0.936 64 R CB -0.323 30.008 30.300 0.051 0.000 0.839 64 R HN 0.416 nan 8.270 nan 0.000 0.429 65 Q N -1.064 118.497 119.800 -0.397 0.000 2.226 65 Q HA -0.072 4.264 4.340 -0.007 0.000 0.204 65 Q C 1.534 176.960 176.000 -0.956 0.000 0.975 65 Q CA 1.415 56.681 55.803 -0.895 0.000 0.866 65 Q CB 0.185 28.604 28.738 -0.532 0.000 0.915 65 Q HN 0.417 nan 8.270 nan 0.000 0.440 66 A N 0.202 122.685 122.820 -0.563 0.000 2.308 66 A HA 0.021 4.337 4.320 -0.007 0.000 0.217 66 A C -0.270 177.214 177.584 -0.166 0.000 1.216 66 A CA -0.002 51.794 52.037 -0.402 0.000 0.864 66 A CB 0.426 19.149 19.000 -0.462 0.000 0.902 66 A HN 0.270 nan 8.150 nan 0.000 0.499 67 D N -0.665 119.663 120.400 -0.120 0.000 2.697 67 D HA -0.164 4.471 4.640 -0.007 0.000 0.235 67 D C -0.368 175.966 176.300 0.058 0.000 1.167 67 D CA 1.145 55.160 54.000 0.024 0.000 0.656 67 D CB -1.156 39.682 40.800 0.063 0.000 1.025 67 D HN 0.535 nan 8.370 nan 0.000 0.419 68 I N -0.003 120.614 120.570 0.079 0.000 2.802 68 I HA 0.121 4.286 4.170 -0.007 0.000 0.298 68 I C 0.021 176.226 176.117 0.147 0.000 1.176 68 I CA -0.735 60.646 61.300 0.135 0.000 1.025 68 I CB 2.498 40.623 38.000 0.209 0.000 1.243 68 I HN -0.173 nan 8.210 nan 0.000 0.424 69 Q N 4.535 124.414 119.800 0.131 0.000 2.274 69 Q HA 0.468 4.804 4.340 -0.007 0.000 0.256 69 Q C -1.513 174.564 176.000 0.128 0.000 0.927 69 Q CA -0.558 55.316 55.803 0.119 0.000 0.939 69 Q CB 1.485 30.274 28.738 0.084 0.000 1.201 69 Q HN 0.441 nan 8.270 nan 0.000 0.426 70 V N 6.048 126.053 119.914 0.153 0.000 2.394 70 V HA 0.398 4.513 4.120 -0.007 0.000 0.282 70 V C -0.173 175.999 176.094 0.131 0.000 1.031 70 V CA -0.627 61.768 62.300 0.159 0.000 0.881 70 V CB 1.159 33.117 31.823 0.225 0.000 0.982 70 V HN 0.660 nan 8.190 nan 0.000 0.451 71 L N 6.584 127.854 121.223 0.079 0.000 2.333 71 L HA 0.734 5.069 4.340 -0.007 0.000 0.280 71 L C -0.760 176.149 176.870 0.064 0.000 1.004 71 L CA -0.683 54.157 54.840 0.000 0.000 0.820 71 L CB 1.338 43.376 42.059 -0.035 0.000 1.247 71 L HN 0.801 nan 8.230 nan 0.000 0.416 72 Y N 0.264 120.539 120.300 -0.042 0.000 2.615 72 Y HA 0.692 5.238 4.550 -0.007 0.000 0.341 72 Y C -0.889 174.981 175.900 -0.049 0.000 1.089 72 Y CA -1.556 56.513 58.100 -0.052 0.000 1.049 72 Y CB 1.351 39.780 38.460 -0.052 0.000 1.296 72 Y HN 0.358 nan 8.280 nan 0.000 0.470 73 R N 2.386 122.952 120.500 0.110 0.000 2.221 73 R HA 0.312 4.647 4.340 -0.007 0.000 0.327 73 R C -2.218 174.158 176.300 0.127 0.000 1.033 73 R CA -1.711 54.401 56.100 0.021 0.000 0.887 73 R CB 1.111 31.409 30.300 -0.003 0.000 1.057 73 R HN 0.471 nan 8.270 nan 0.000 0.455 74 P HA -0.265 nan 4.420 nan 0.000 0.214 74 P C 1.056 178.407 177.300 0.085 0.000 1.163 74 P CA 1.196 64.365 63.100 0.116 0.000 0.883 74 P CB 0.197 31.909 31.700 0.021 0.000 0.788 75 E N 0.736 120.951 120.200 0.026 0.000 2.265 75 E HA -0.229 4.117 4.350 -0.007 0.000 0.196 75 E C 1.507 178.120 176.600 0.023 0.000 0.996 75 E CA 1.428 57.838 56.400 0.016 0.000 0.832 75 E CB -0.757 28.932 29.700 -0.018 0.000 0.756 75 E HN 0.364 nan 8.360 nan 0.000 0.491 76 E N 0.384 120.603 120.200 0.033 0.000 2.230 76 E HA -0.051 4.295 4.350 -0.007 0.000 0.192 76 E C 1.995 178.606 176.600 0.018 0.000 0.987 76 E CA 1.128 57.541 56.400 0.022 0.000 0.841 76 E CB 0.460 30.172 29.700 0.020 0.000 0.783 76 E HN 0.323 nan 8.360 nan 0.000 0.481 77 V N -0.665 119.273 119.914 0.039 0.000 3.621 77 V HA 0.139 4.255 4.120 -0.007 0.000 0.285 77 V C 1.923 178.013 176.094 -0.006 0.000 1.346 77 V CA 0.366 62.657 62.300 -0.016 0.000 1.104 77 V CB -0.066 31.693 31.823 -0.106 0.000 0.913 77 V HN 0.091 nan 8.190 nan 0.000 0.432 78 R N 2.703 123.221 120.500 0.030 0.000 2.148 78 R HA -0.014 4.322 4.340 -0.007 0.000 0.223 78 R C 1.041 177.357 176.300 0.027 0.000 1.088 78 R CA 1.918 58.044 56.100 0.043 0.000 0.985 78 R CB -0.480 29.855 30.300 0.059 0.000 0.880 78 R HN 0.674 nan 8.270 nan 0.000 0.451 79 N N 0.394 119.102 118.700 0.013 0.000 2.401 79 N HA 0.187 4.923 4.740 -0.007 0.000 0.264 79 N C -1.200 174.309 175.510 -0.002 0.000 1.238 79 N CA -0.500 52.556 53.050 0.010 0.000 0.889 79 N CB 0.633 39.126 38.487 0.011 0.000 1.196 79 N HN 0.181 nan 8.380 nan 0.000 0.511 80 K N 0.072 120.464 120.400 -0.013 0.000 2.482 80 K HA 0.549 4.865 4.320 -0.007 0.000 0.257 80 K C -0.661 175.919 176.600 -0.034 0.000 0.969 80 K CA -0.696 55.575 56.287 -0.026 0.000 0.842 80 K CB 2.590 35.065 32.500 -0.041 0.000 1.359 80 K HN -0.013 nan 8.250 nan 0.000 0.441 81 R N 0.247 120.725 120.500 -0.036 0.000 2.795 81 R HA 0.354 4.689 4.340 -0.007 0.000 0.275 81 R C -0.546 175.725 176.300 -0.048 0.000 0.981 81 R CA -0.845 55.233 56.100 -0.037 0.000 0.917 81 R CB 2.095 32.384 30.300 -0.019 0.000 1.202 81 R HN 0.830 nan 8.270 nan 0.000 0.469 82 S N 0.195 115.865 115.700 -0.051 0.000 2.603 82 S HA 0.251 4.717 4.470 -0.007 0.000 0.268 82 S C 0.295 174.873 174.600 -0.036 0.000 1.317 82 S CA -0.762 57.404 58.200 -0.056 0.000 1.012 82 S CB 1.355 64.523 63.200 -0.054 0.000 0.926 82 S HN 0.611 nan 8.310 nan 0.000 0.539 83 S N 1.009 116.685 115.700 -0.040 0.000 2.617 83 S HA 0.690 5.156 4.470 -0.007 0.000 0.283 83 S C 0.158 174.748 174.600 -0.016 0.000 1.189 83 S CA -0.595 57.590 58.200 -0.025 0.000 1.036 83 S CB 0.752 63.937 63.200 -0.026 0.000 1.014 83 S HN 1.415 nan 8.310 nan 0.000 0.522 84 A N 2.472 125.290 122.820 -0.003 0.000 2.520 84 A HA 0.481 4.796 4.320 -0.007 0.000 0.245 84 A C 0.375 177.966 177.584 0.011 0.000 1.072 84 A CA -0.439 51.604 52.037 0.010 0.000 0.761 84 A CB -0.967 18.042 19.000 0.016 0.000 1.004 84 A HN 1.208 nan 8.150 nan 0.000 0.499 85 I N -0.521 120.064 120.570 0.025 0.000 2.509 85 I HA 0.879 5.045 4.170 -0.007 0.000 0.293 85 I C -0.617 175.545 176.117 0.075 0.000 1.020 85 I CA -1.011 60.306 61.300 0.029 0.000 1.088 85 I CB 2.210 40.199 38.000 -0.018 0.000 1.267 85 I HN 0.507 nan 8.210 nan 0.000 0.430 86 K N 3.938 124.386 120.400 0.081 0.000 2.550 86 K HA 0.785 5.101 4.320 -0.007 0.000 0.252 86 K C -0.530 176.132 176.600 0.105 0.000 0.943 86 K CA 0.191 56.538 56.287 0.099 0.000 0.806 86 K CB 1.992 34.532 32.500 0.067 0.000 1.289 86 K HN 1.346 nan 8.250 nan 0.000 0.435 87 G N 2.238 111.114 108.800 0.126 0.000 2.462 87 G HA2 -0.092 3.863 3.960 -0.007 0.000 0.685 87 G HA3 -0.092 3.863 3.960 -0.007 0.000 0.685 87 G C -1.536 173.449 174.900 0.142 0.000 1.295 87 G CA -0.991 44.173 45.100 0.107 0.000 0.941 87 G HN 0.542 nan 8.290 nan 0.000 0.554 88 K N 0.175 120.636 120.400 0.101 0.000 2.363 88 K HA 0.520 4.836 4.320 -0.007 0.000 0.289 88 K C -0.231 176.452 176.600 0.138 0.000 1.063 88 K CA 0.164 56.512 56.287 0.102 0.000 0.967 88 K CB -0.228 32.309 32.500 0.062 0.000 0.987 88 K HN 0.431 nan 8.250 nan 0.000 0.473 89 L N 2.854 124.207 121.223 0.217 0.000 2.424 89 L HA 0.335 4.670 4.340 -0.007 0.000 0.258 89 L C -0.440 176.577 176.870 0.245 0.000 0.995 89 L CA -0.998 53.971 54.840 0.215 0.000 0.821 89 L CB 2.249 44.434 42.059 0.211 0.000 1.383 89 L HN 0.544 nan 8.230 nan 0.000 0.410 90 E N 1.907 122.205 120.200 0.163 0.000 2.354 90 E HA 0.103 4.449 4.350 -0.007 0.000 0.269 90 E C -1.713 175.011 176.600 0.207 0.000 1.036 90 E CA -1.512 54.982 56.400 0.158 0.000 0.876 90 E CB 1.200 30.949 29.700 0.082 0.000 1.009 90 E HN 0.295 nan 8.360 nan 0.000 0.416 91 P HA -0.160 nan 4.420 nan 0.000 0.220 91 P C 0.620 178.130 177.300 0.350 0.000 1.148 91 P CA 1.068 64.395 63.100 0.377 0.000 0.803 91 P CB 0.170 32.115 31.700 0.410 0.000 0.782 92 N N -0.255 118.573 118.700 0.214 0.000 2.270 92 N HA -0.163 4.572 4.740 -0.007 0.000 0.181 92 N C 1.782 177.364 175.510 0.120 0.000 1.016 92 N CA 1.236 54.388 53.050 0.170 0.000 0.870 92 N CB -1.297 37.036 38.487 -0.256 0.000 0.979 92 N HN 0.191 nan 8.380 nan 0.000 0.431 93 Q N -0.023 119.817 119.800 0.067 0.000 2.046 93 Q HA 0.120 4.456 4.340 -0.007 0.000 0.200 93 Q C 2.025 178.033 176.000 0.012 0.000 0.975 93 Q CA 1.574 57.398 55.803 0.036 0.000 0.836 93 Q CB -0.197 28.561 28.738 0.035 0.000 0.896 93 Q HN 0.517 nan 8.270 nan 0.000 0.428 94 A N 0.482 123.299 122.820 -0.006 0.000 1.908 94 A HA -0.205 4.111 4.320 -0.007 0.000 0.218 94 A C 1.956 179.471 177.584 -0.115 0.000 1.181 94 A CA 1.443 53.395 52.037 -0.143 0.000 0.627 94 A CB -0.592 18.074 19.000 -0.556 0.000 0.818 94 A HN 0.497 nan 8.150 nan 0.000 0.445 95 I N 0.167 120.679 120.570 -0.096 0.000 2.333 95 I HA -0.155 4.010 4.170 -0.007 0.000 0.246 95 I C 2.663 178.649 176.117 -0.219 0.000 1.106 95 I CA 2.347 63.415 61.300 -0.387 0.000 1.411 95 I CB -0.424 37.231 38.000 -0.574 0.000 1.082 95 I HN 0.478 nan 8.210 nan 0.000 0.420 96 T N -2.341 112.168 114.554 -0.074 0.000 2.833 96 T HA -0.221 4.125 4.350 -0.007 0.000 0.269 96 T C 1.855 176.517 174.700 -0.064 0.000 1.054 96 T CA 1.618 63.689 62.100 -0.049 0.000 1.135 96 T CB -0.626 68.254 68.868 0.019 0.000 0.869 96 T HN 0.520 nan 8.240 nan 0.000 0.466 97 E N 0.532 120.695 120.200 -0.062 0.000 2.077 97 E HA -0.040 4.305 4.350 -0.007 0.000 0.193 97 E C 2.125 178.679 176.600 -0.075 0.000 0.989 97 E CA 0.875 57.242 56.400 -0.056 0.000 0.800 97 E CB -0.257 29.416 29.700 -0.045 0.000 0.746 97 E HN 0.552 nan 8.360 nan 0.000 0.452 98 L N 0.449 121.602 121.223 -0.117 0.000 2.093 98 L HA -0.116 4.220 4.340 -0.007 0.000 0.208 98 L C 1.931 178.725 176.870 -0.128 0.000 1.085 98 L CA 0.992 55.758 54.840 -0.125 0.000 0.755 98 L CB 0.062 42.008 42.059 -0.188 0.000 0.904 98 L HN 0.196 nan 8.230 nan 0.000 0.435 99 L N -0.443 120.692 121.223 -0.147 0.000 2.591 99 L HA 0.043 4.379 4.340 -0.007 0.000 0.228 99 L C 1.120 177.938 176.870 -0.087 0.000 1.133 99 L CA -0.246 54.515 54.840 -0.132 0.000 0.880 99 L CB -0.391 41.575 42.059 -0.155 0.000 1.033 99 L HN 0.168 nan 8.230 nan 0.000 0.450 100 R N 1.029 121.488 120.500 -0.069 0.000 2.504 100 R HA 0.041 4.377 4.340 -0.007 0.000 0.291 100 R C 1.072 177.346 176.300 -0.042 0.000 0.974 100 R CA 1.178 57.250 56.100 -0.047 0.000 1.077 100 R CB 0.185 30.464 30.300 -0.036 0.000 0.926 100 R HN 0.360 nan 8.270 nan 0.000 0.407 101 G N 2.429 111.208 108.800 -0.035 0.000 2.199 101 G HA2 -0.368 3.587 3.960 -0.007 0.000 0.254 101 G HA3 -0.368 3.587 3.960 -0.007 0.000 0.254 101 G C 0.735 175.615 174.900 -0.035 0.000 0.982 101 G CA 0.780 45.862 45.100 -0.030 0.000 0.632 101 G HN 0.728 nan 8.290 nan 0.000 0.529 102 T N -2.030 112.497 114.554 -0.046 0.000 3.057 102 T HA 0.420 4.765 4.350 -0.007 0.000 0.254 102 T C 2.403 177.075 174.700 -0.046 0.000 1.094 102 T CA 1.651 63.720 62.100 -0.051 0.000 1.088 102 T CB 0.146 68.970 68.868 -0.073 0.000 0.934 102 T HN 2.230 nan 8.240 nan 0.000 0.497 103 G N 1.298 110.072 108.800 -0.043 0.000 2.147 103 G HA2 0.024 3.980 3.960 -0.007 0.000 0.244 103 G HA3 0.024 3.980 3.960 -0.007 0.000 0.244 103 G C 0.151 175.025 174.900 -0.044 0.000 1.005 103 G CA -0.021 45.057 45.100 -0.037 0.000 0.713 103 G HN 1.206 nan 8.290 nan 0.000 0.515 104 A N -0.421 122.364 122.820 -0.059 0.000 2.312 104 A HA 0.897 5.213 4.320 -0.007 0.000 0.328 104 A C 0.484 178.023 177.584 -0.076 0.000 1.158 104 A CA 0.477 52.471 52.037 -0.072 0.000 0.821 104 A CB 1.259 20.201 19.000 -0.097 0.000 1.170 104 A HN 0.933 nan 8.150 nan 0.000 0.490 105 S N -0.320 115.333 115.700 -0.077 0.000 2.638 105 S HA 0.654 5.120 4.470 -0.007 0.000 0.298 105 S C -0.533 173.984 174.600 -0.138 0.000 1.111 105 S CA -0.546 57.605 58.200 -0.082 0.000 1.027 105 S CB 1.664 64.832 63.200 -0.054 0.000 1.064 105 S HN 0.609 nan 8.310 nan 0.000 0.525 106 V N 1.898 121.703 119.914 -0.182 0.000 2.448 106 V HA 0.373 4.489 4.120 -0.007 0.000 0.295 106 V C -0.782 175.101 176.094 -0.351 0.000 1.025 106 V CA -0.750 61.326 62.300 -0.373 0.000 0.859 106 V CB 1.776 33.210 31.823 -0.649 0.000 0.988 106 V HN 0.812 nan 8.190 nan 0.000 0.431 107 D N 3.832 124.041 120.400 -0.318 0.000 2.412 107 D HA 0.366 5.002 4.640 -0.007 0.000 0.224 107 D C -0.669 175.483 176.300 -0.246 0.000 1.093 107 D CA -0.301 53.588 54.000 -0.185 0.000 0.850 107 D CB 0.487 41.232 40.800 -0.092 0.000 1.046 107 D HN 0.261 nan 8.370 nan 0.000 0.507 108 F N 2.783 122.741 119.950 0.013 0.000 2.444 108 F HA 0.195 4.718 4.527 -0.007 0.000 0.360 108 F C 0.915 176.732 175.800 0.029 0.000 1.106 108 F CA -0.158 57.859 58.000 0.027 0.000 1.170 108 F CB 0.754 39.772 39.000 0.031 0.000 1.113 108 F HN 0.259 nan 8.300 nan 0.000 0.521 109 Q N 3.061 122.960 119.800 0.166 0.000 3.090 109 Q HA 0.543 4.879 4.340 -0.007 0.000 0.241 109 Q C 0.350 176.417 176.000 0.113 0.000 0.958 109 Q CA -0.472 55.401 55.803 0.117 0.000 0.715 109 Q CB 1.327 30.103 28.738 0.063 0.000 1.298 109 Q HN 0.857 nan 8.270 nan 0.000 0.468 110 G N 3.488 112.363 108.800 0.126 0.000 2.561 110 G HA2 -0.372 3.584 3.960 -0.007 0.000 0.289 110 G HA3 -0.372 3.584 3.960 -0.007 0.000 0.289 110 G C 0.253 175.225 174.900 0.120 0.000 1.169 110 G CA 0.329 45.492 45.100 0.105 0.000 0.980 110 G HN 0.584 nan 8.290 nan 0.000 0.550 111 N N 2.754 121.515 118.700 0.101 0.000 2.362 111 N HA 0.498 5.233 4.740 -0.007 0.000 0.204 111 N C 0.434 176.011 175.510 0.112 0.000 1.166 111 N CA 1.095 54.208 53.050 0.106 0.000 0.831 111 N CB 0.405 38.944 38.487 0.086 0.000 1.008 111 N HN 1.062 nan 8.380 nan 0.000 0.472 112 A N 0.630 123.516 122.820 0.111 0.000 2.435 112 A HA 0.766 5.082 4.320 -0.007 0.000 0.304 112 A C -0.539 177.094 177.584 0.082 0.000 1.064 112 A CA -0.828 51.265 52.037 0.094 0.000 0.727 112 A CB 1.311 20.348 19.000 0.062 0.000 1.284 112 A HN 0.220 nan 8.150 nan 0.000 0.415 113 I N -0.517 120.081 120.570 0.047 0.000 2.498 113 I HA 0.758 4.924 4.170 -0.007 0.000 0.290 113 I C -0.302 175.771 176.117 -0.073 0.000 1.032 113 I CA -0.392 60.865 61.300 -0.072 0.000 1.073 113 I CB 2.189 40.092 38.000 -0.162 0.000 1.251 113 I HN 0.539 nan 8.210 nan 0.000 0.426 114 T N 5.986 120.475 114.554 -0.109 0.000 2.771 114 T HA 0.614 4.960 4.350 -0.007 0.000 0.281 114 T C -0.537 174.094 174.700 -0.115 0.000 0.982 114 T CA -0.372 61.681 62.100 -0.077 0.000 0.978 114 T CB 0.837 69.674 68.868 -0.051 0.000 0.930 114 T HN 0.467 nan 8.240 nan 0.000 0.447 115 I N 5.071 125.601 120.570 -0.067 0.000 2.365 115 I HA 0.440 4.605 4.170 -0.007 0.000 0.291 115 I C 0.555 176.649 176.117 -0.039 0.000 1.004 115 I CA 0.393 61.645 61.300 -0.080 0.000 1.311 115 I CB 1.566 39.529 38.000 -0.061 0.000 1.401 115 I HN 0.866 nan 8.210 nan 0.000 0.491 116 S N 5.335 121.000 115.700 -0.059 0.000 2.570 116 S HA 0.788 5.254 4.470 -0.007 0.000 0.286 116 S C -0.945 173.630 174.600 -0.040 0.000 1.099 116 S CA -0.782 57.395 58.200 -0.038 0.000 0.913 116 S CB 1.887 65.063 63.200 -0.040 0.000 1.085 116 S HN 0.189 nan 8.310 nan 0.000 0.480 117 V N 2.218 122.115 119.914 -0.028 0.000 2.284 117 V HA 0.676 4.792 4.120 -0.007 0.000 0.274 117 V C 0.661 176.741 176.094 -0.023 0.000 1.023 117 V CA -0.501 61.782 62.300 -0.028 0.000 0.808 117 V CB 0.306 32.114 31.823 -0.025 0.000 1.035 117 V HN 1.167 nan 8.190 nan 0.000 0.445 118 A N 4.925 127.730 122.820 -0.024 0.000 2.407 118 A HA 0.654 4.970 4.320 -0.007 0.000 0.248 118 A C 0.246 177.821 177.584 -0.016 0.000 1.082 118 A CA -0.257 51.768 52.037 -0.020 0.000 0.785 118 A CB 0.376 19.365 19.000 -0.019 0.000 1.020 118 A HN 0.714 nan 8.150 nan 0.000 0.489 119 E N 0.629 120.821 120.200 -0.014 0.000 2.281 119 E HA 0.509 4.854 4.350 -0.007 0.000 0.262 119 E C 0.706 177.300 176.600 -0.010 0.000 0.933 119 E CA -0.245 56.148 56.400 -0.011 0.000 0.809 119 E CB 1.712 31.406 29.700 -0.011 0.000 1.242 119 E HN 0.596 nan 8.360 nan 0.000 0.418 120 A N 0.883 123.698 122.820 -0.008 0.000 2.121 120 A HA 0.027 4.343 4.320 -0.007 0.000 0.218 120 A C 1.541 179.122 177.584 -0.006 0.000 1.154 120 A CA 1.679 53.712 52.037 -0.006 0.000 0.679 120 A CB -0.375 18.622 19.000 -0.005 0.000 0.795 120 A HN 0.610 nan 8.150 nan 0.000 0.458 121 A N -0.411 122.405 122.820 -0.006 0.000 3.187 121 A HA 0.336 4.652 4.320 -0.007 0.000 0.172 121 A C 0.290 177.870 177.584 -0.007 0.000 1.530 121 A CA 0.658 52.691 52.037 -0.006 0.000 0.741 121 A CB -0.375 18.621 19.000 -0.006 0.000 1.079 121 A HN 0.490 nan 8.150 nan 0.000 0.486 122 D N -1.716 118.679 120.400 -0.008 0.000 7.547 122 D HA -0.109 4.527 4.640 -0.007 0.000 0.255 122 D C 0.260 176.555 176.300 -0.008 0.000 2.090 122 D CA 1.025 55.019 54.000 -0.010 0.000 1.914 122 D CB -0.821 39.972 40.800 -0.011 0.000 0.809 122 D HN 0.694 nan 8.370 nan 0.000 0.513 123 S N 0.052 115.747 115.700 -0.008 0.000 2.578 123 S HA 0.394 4.860 4.470 -0.007 0.000 0.231 123 S C 0.121 174.718 174.600 -0.006 0.000 0.994 123 S CA 1.012 59.209 58.200 -0.005 0.000 0.956 123 S CB 0.344 63.542 63.200 -0.003 0.000 0.870 123 S HN 1.464 nan 8.310 nan 0.000 0.494 124 S N -0.805 114.888 115.700 -0.011 0.000 3.079 124 S HA 0.055 4.521 4.470 -0.007 0.000 0.226 124 S C -1.045 173.542 174.600 -0.021 0.000 0.574 124 S CA -0.391 57.800 58.200 -0.015 0.000 0.814 124 S CB -0.632 62.559 63.200 -0.014 0.000 1.008 124 S HN 1.106 nan 8.310 nan 0.000 0.640 125 V N 2.237 122.135 119.914 -0.026 0.000 2.649 125 V HA 0.504 4.620 4.120 -0.007 0.000 0.292 125 V C 0.101 176.173 176.094 -0.037 0.000 1.055 125 V CA 0.112 62.394 62.300 -0.030 0.000 1.023 125 V CB 1.383 33.188 31.823 -0.030 0.000 0.992 125 V HN 0.996 nan 8.190 nan 0.000 0.480 126 D N 5.208 125.587 120.400 -0.035 0.000 2.517 126 D HA 0.163 4.799 4.640 -0.007 0.000 0.220 126 D C 1.125 177.400 176.300 -0.042 0.000 1.158 126 D CA 0.184 54.162 54.000 -0.037 0.000 0.992 126 D CB 0.391 41.171 40.800 -0.034 0.000 1.058 126 D HN 0.597 nan 8.370 nan 0.000 0.516 127 L N 1.637 122.831 121.223 -0.048 0.000 2.079 127 L HA -0.063 4.273 4.340 -0.007 0.000 0.210 127 L C 1.906 178.751 176.870 -0.041 0.000 1.081 127 L CA 1.284 56.094 54.840 -0.049 0.000 0.752 127 L CB -0.004 42.019 42.059 -0.060 0.000 0.896 127 L HN 0.397 nan 8.230 nan 0.000 0.433 128 G N -0.543 108.237 108.800 -0.032 0.000 3.591 128 G HA2 0.414 4.370 3.960 -0.007 0.000 0.282 128 G HA3 0.414 4.370 3.960 -0.007 0.000 0.282 128 G C 0.419 175.300 174.900 -0.031 0.000 1.238 128 G CA 0.104 45.193 45.100 -0.019 0.000 0.993 128 G HN 0.296 nan 8.290 nan 0.000 0.542 129 A N 0.474 123.267 122.820 -0.045 0.000 2.531 129 A HA 0.450 4.765 4.320 -0.007 0.000 0.236 129 A C 1.020 178.554 177.584 -0.084 0.000 1.062 129 A CA 0.130 52.131 52.037 -0.061 0.000 0.760 129 A CB 0.040 19.004 19.000 -0.060 0.000 0.995 129 A HN 0.259 nan 8.150 nan 0.000 0.501 130 T N 3.854 118.342 114.554 -0.111 0.000 2.800 130 T HA 0.221 4.567 4.350 -0.007 0.000 0.283 130 T C 0.115 174.724 174.700 -0.151 0.000 0.999 130 T CA 1.090 63.102 62.100 -0.147 0.000 1.176 130 T CB -0.536 68.219 68.868 -0.189 0.000 0.973 130 T HN 0.503 nan 8.240 nan 0.000 0.519 131 M N 4.198 123.699 119.600 -0.166 0.000 2.326 131 M HA 0.425 4.901 4.480 -0.007 0.000 0.306 131 M C -0.787 175.343 176.300 -0.284 0.000 1.054 131 M CA -1.044 54.131 55.300 -0.209 0.000 0.922 131 M CB 2.027 34.534 32.600 -0.155 0.000 1.632 131 M HN 0.283 nan 8.290 nan 0.000 0.436 132 I N 1.641 121.927 120.570 -0.473 0.000 2.577 132 I HA 0.452 4.617 4.170 -0.007 0.000 0.300 132 I C 0.461 176.256 176.117 -0.537 0.000 0.990 132 I CA -0.043 60.938 61.300 -0.532 0.000 1.283 132 I CB 1.769 39.388 38.000 -0.636 0.000 1.411 132 I HN 0.614 nan 8.210 nan 0.000 0.515 133 T N 3.060 117.453 114.554 -0.268 0.000 2.893 133 T HA 0.262 4.608 4.350 -0.007 0.000 0.291 133 T C 0.856 175.564 174.700 0.012 0.000 1.028 133 T CA -0.384 61.652 62.100 -0.107 0.000 0.995 133 T CB 1.560 70.391 68.868 -0.063 0.000 1.051 133 T HN 0.710 nan 8.240 nan 0.000 0.470 134 S N 1.986 117.737 115.700 0.085 0.000 2.478 134 S HA 0.099 4.565 4.470 -0.007 0.000 0.222 134 S C 0.696 175.359 174.600 0.105 0.000 1.008 134 S CA 0.072 58.348 58.200 0.127 0.000 0.928 134 S CB -0.010 63.291 63.200 0.168 0.000 0.781 134 S HN 0.556 nan 8.310 nan 0.000 0.518 135 N N 1.245 119.997 118.700 0.088 0.000 2.479 135 N HA 0.244 4.980 4.740 -0.007 0.000 0.261 135 N C 0.257 175.817 175.510 0.082 0.000 0.979 135 N CA -0.324 52.780 53.050 0.090 0.000 0.930 135 N CB 1.459 39.998 38.487 0.087 0.000 1.172 135 N HN 0.050 nan 8.380 nan 0.000 0.499 136 Q N 2.735 122.599 119.800 0.107 0.000 2.439 136 Q HA 0.011 4.347 4.340 -0.007 0.000 0.211 136 Q C 1.043 177.097 176.000 0.090 0.000 0.978 136 Q CA 0.894 56.772 55.803 0.126 0.000 0.897 136 Q CB 0.322 29.192 28.738 0.221 0.000 0.956 136 Q HN 0.682 nan 8.270 nan 0.000 0.483 137 L N -1.458 119.811 121.223 0.076 0.000 2.616 137 L HA 0.241 4.577 4.340 -0.007 0.000 0.229 137 L C 0.912 177.796 176.870 0.024 0.000 1.110 137 L CA 0.275 55.143 54.840 0.047 0.000 0.884 137 L CB 0.466 42.561 42.059 0.061 0.000 1.115 137 L HN 0.235 nan 8.230 nan 0.000 0.481 138 G N -0.362 108.457 108.800 0.032 0.000 2.396 138 G HA2 -0.167 3.789 3.960 -0.007 0.000 0.254 138 G HA3 -0.167 3.789 3.960 -0.007 0.000 0.254 138 G C -0.522 174.401 174.900 0.038 0.000 1.248 138 G CA -0.638 44.475 45.100 0.022 0.000 1.033 138 G HN -0.122 nan 8.290 nan 0.000 0.502 139 T N 1.045 115.620 114.554 0.035 0.000 2.832 139 T HA 0.531 4.877 4.350 -0.007 0.000 0.296 139 T C 1.025 175.756 174.700 0.051 0.000 0.968 139 T CA 0.007 62.136 62.100 0.048 0.000 1.107 139 T CB 0.857 69.752 68.868 0.045 0.000 0.916 139 T HN 0.566 nan 8.240 nan 0.000 0.517 140 I N 3.278 123.885 120.570 0.062 0.000 2.648 140 I HA 0.034 4.199 4.170 -0.007 0.000 0.284 140 I C 2.012 178.165 176.117 0.061 0.000 1.153 140 I CA -0.074 61.264 61.300 0.064 0.000 1.426 140 I CB 1.063 39.106 38.000 0.071 0.000 1.381 140 I HN 0.857 nan 8.210 nan 0.000 0.571 141 T N 0.953 115.542 114.554 0.058 0.000 3.031 141 T HA -0.026 4.319 4.350 -0.007 0.000 0.254 141 T C 0.818 175.555 174.700 0.062 0.000 1.060 141 T CA -0.266 61.870 62.100 0.061 0.000 1.135 141 T CB -0.195 68.707 68.868 0.057 0.000 0.896 141 T HN 0.647 nan 8.240 nan 0.000 0.472 142 E N 2.171 122.405 120.200 0.057 0.000 2.966 142 E HA -0.156 4.190 4.350 -0.007 0.000 0.254 142 E C -0.330 176.298 176.600 0.045 0.000 0.923 142 E CA 0.759 57.188 56.400 0.048 0.000 0.960 142 E CB -0.293 29.437 29.700 0.050 0.000 0.901 142 E HN 0.367 nan 8.360 nan 0.000 0.525 143 D N 1.662 122.084 120.400 0.037 0.000 2.911 143 D HA -0.255 4.380 4.640 -0.007 0.000 0.199 143 D C 1.037 177.364 176.300 0.046 0.000 1.041 143 D CA 1.401 55.421 54.000 0.034 0.000 1.013 143 D CB -1.709 39.110 40.800 0.031 0.000 1.093 143 D HN 0.533 nan 8.370 nan 0.000 0.431 144 S N -0.043 115.693 115.700 0.060 0.000 2.423 144 S HA 0.095 4.561 4.470 -0.007 0.000 0.231 144 S C 1.995 176.632 174.600 0.063 0.000 1.014 144 S CA 2.075 60.315 58.200 0.066 0.000 0.965 144 S CB -0.123 63.122 63.200 0.076 0.000 0.785 144 S HN 1.272 nan 8.310 nan 0.000 0.495 145 G N 0.347 109.188 108.800 0.069 0.000 2.166 145 G HA2 -0.262 3.693 3.960 -0.007 0.000 0.260 145 G HA3 -0.262 3.693 3.960 -0.007 0.000 0.260 145 G C 0.077 175.022 174.900 0.075 0.000 0.986 145 G CA 0.617 45.756 45.100 0.064 0.000 0.683 145 G HN 1.111 nan 8.290 nan 0.000 0.527 146 S N -1.730 114.046 115.700 0.128 0.000 2.600 146 S HA 0.737 5.203 4.470 -0.007 0.000 0.300 146 S C 0.534 175.353 174.600 0.366 0.000 1.087 146 S CA -0.688 57.595 58.200 0.139 0.000 0.965 146 S CB 0.999 64.256 63.200 0.096 0.000 1.089 146 S HN 0.277 nan 8.310 nan 0.000 0.496 147 Y N 1.244 121.585 120.300 0.067 0.000 2.485 147 Y HA 0.351 4.897 4.550 -0.007 0.000 0.260 147 Y C 1.252 177.177 175.900 0.043 0.000 1.173 147 Y CA -0.317 57.824 58.100 0.069 0.000 1.252 147 Y CB -0.155 38.362 38.460 0.095 0.000 1.123 147 Y HN 0.495 nan 8.280 nan 0.000 0.524 148 T N 3.148 117.814 114.554 0.186 0.000 2.855 148 T HA 0.453 4.799 4.350 -0.007 0.000 0.281 148 T C -2.576 172.169 174.700 0.075 0.000 1.007 148 T CA -2.009 60.155 62.100 0.106 0.000 1.009 148 T CB 1.666 70.583 68.868 0.082 0.000 0.983 148 T HN -0.153 nan 8.240 nan 0.000 0.455 149 P HA 0.369 nan 4.420 nan 0.000 0.279 149 P C 0.515 177.831 177.300 0.028 0.000 1.276 149 P CA -0.315 62.804 63.100 0.032 0.000 0.801 149 P CB 0.865 32.570 31.700 0.007 0.000 1.127 150 G N -0.220 108.595 108.800 0.025 0.000 2.688 150 G HA2 0.225 4.181 3.960 -0.007 0.000 0.214 150 G HA3 0.225 4.181 3.960 -0.007 0.000 0.214 150 G C -0.007 174.898 174.900 0.008 0.000 1.211 150 G CA 0.635 45.748 45.100 0.023 0.000 0.853 150 G HN 0.751 nan 8.290 nan 0.000 0.591 151 T N -1.865 112.692 114.554 0.005 0.000 2.896 151 T HA 0.724 5.069 4.350 -0.007 0.000 0.297 151 T C -1.402 173.290 174.700 -0.014 0.000 1.108 151 T CA -0.713 61.383 62.100 -0.007 0.000 1.004 151 T CB 2.774 71.638 68.868 -0.006 0.000 1.159 151 T HN 0.015 nan 8.240 nan 0.000 0.499 152 I N 0.537 121.090 120.570 -0.028 0.000 2.802 152 I HA 0.668 4.833 4.170 -0.007 0.000 0.298 152 I C 0.211 176.295 176.117 -0.054 0.000 1.176 152 I CA -1.267 60.007 61.300 -0.043 0.000 1.025 152 I CB 1.908 39.873 38.000 -0.059 0.000 1.243 152 I HN 1.051 nan 8.210 nan 0.000 0.424 153 A N 2.663 125.442 122.820 -0.068 0.000 2.609 153 A HA 0.249 4.565 4.320 -0.007 0.000 0.286 153 A C 1.149 178.653 177.584 -0.133 0.000 1.138 153 A CA 0.119 52.102 52.037 -0.090 0.000 0.960 153 A CB -0.301 18.653 19.000 -0.078 0.000 1.208 153 A HN 0.704 nan 8.150 nan 0.000 0.541 154 T N -0.302 114.172 114.554 -0.132 0.000 2.915 154 T HA 0.022 4.367 4.350 -0.007 0.000 0.269 154 T C 2.093 176.679 174.700 -0.191 0.000 1.071 154 T CA 1.397 63.399 62.100 -0.163 0.000 1.132 154 T CB -0.124 68.651 68.868 -0.156 0.000 0.878 154 T HN 0.523 nan 8.240 nan 0.000 0.479 155 A N 2.148 124.863 122.820 -0.176 0.000 1.840 155 A HA 0.004 4.319 4.320 -0.007 0.000 0.214 155 A C 2.460 179.868 177.584 -0.292 0.000 1.198 155 A CA 1.823 53.743 52.037 -0.196 0.000 0.608 155 A CB -0.708 18.195 19.000 -0.161 0.000 0.839 155 A HN 0.582 nan 8.150 nan 0.000 0.443 156 T N -7.137 107.260 114.554 -0.262 0.000 3.087 156 T HA 0.425 4.771 4.350 -0.007 0.000 0.283 156 T C 0.721 175.270 174.700 -0.253 0.000 0.956 156 T CA 0.625 62.537 62.100 -0.314 0.000 0.894 156 T CB 0.726 69.476 68.868 -0.196 0.000 1.160 156 T HN 0.361 nan 8.240 nan 0.000 0.532 157 R N -0.523 119.830 120.500 -0.245 0.000 3.405 157 R HA -0.089 4.247 4.340 -0.007 0.000 0.458 157 R C -0.538 175.662 176.300 -0.167 0.000 0.589 157 R CA 0.950 56.890 56.100 -0.267 0.000 1.480 157 R CB -2.333 27.743 30.300 -0.374 0.000 2.107 157 R HN 0.583 nan 8.270 nan 0.000 0.379 158 L N 1.341 122.501 121.223 -0.106 0.000 2.367 158 L HA 0.276 4.611 4.340 -0.007 0.000 0.275 158 L C 0.444 177.287 176.870 -0.046 0.000 1.129 158 L CA -0.611 54.191 54.840 -0.064 0.000 0.839 158 L CB 1.159 43.200 42.059 -0.029 0.000 1.133 158 L HN -0.170 nan 8.230 nan 0.000 0.453 159 V N 6.192 126.078 119.914 -0.047 0.000 2.403 159 V HA 0.131 4.247 4.120 -0.007 0.000 0.265 159 V C 0.332 176.407 176.094 -0.030 0.000 1.034 159 V CA 0.351 62.630 62.300 -0.036 0.000 1.036 159 V CB -0.010 31.796 31.823 -0.028 0.000 1.032 159 V HN 0.468 nan 8.190 nan 0.000 0.478 160 L N 4.354 125.566 121.223 -0.018 0.000 2.371 160 L HA 0.594 4.929 4.340 -0.007 0.000 0.262 160 L C 0.538 177.397 176.870 -0.017 0.000 1.006 160 L CA -0.726 54.112 54.840 -0.003 0.000 0.818 160 L CB 2.636 44.721 42.059 0.043 0.000 1.354 160 L HN 0.622 nan 8.230 nan 0.000 0.415 161 T N -2.225 112.319 114.554 -0.017 0.000 2.860 161 T HA 0.195 4.541 4.350 -0.007 0.000 0.299 161 T C -1.970 172.705 174.700 -0.042 0.000 1.045 161 T CA -1.402 60.682 62.100 -0.026 0.000 1.071 161 T CB 0.930 69.782 68.868 -0.027 0.000 0.985 161 T HN 0.348 nan 8.240 nan 0.000 0.537 162 P HA -0.145 nan 4.420 nan 0.000 0.217 162 P C 1.577 178.821 177.300 -0.094 0.000 1.151 162 P CA 1.097 64.152 63.100 -0.074 0.000 0.849 162 P CB 0.000 31.670 31.700 -0.050 0.000 0.787 163 R N 0.374 120.834 120.500 -0.066 0.000 2.152 163 R HA -0.123 4.213 4.340 -0.007 0.000 0.232 163 R C 1.557 177.828 176.300 -0.047 0.000 1.117 163 R CA 1.317 57.379 56.100 -0.063 0.000 0.981 163 R CB -0.236 30.027 30.300 -0.061 0.000 0.870 163 R HN 0.237 nan 8.270 nan 0.000 0.451 164 E N -0.548 119.637 120.200 -0.025 0.000 2.489 164 E HA 0.024 4.370 4.350 -0.007 0.000 0.193 164 E C -0.524 176.104 176.600 0.047 0.000 1.057 164 E CA 0.229 56.657 56.400 0.047 0.000 0.866 164 E CB 0.798 30.539 29.700 0.069 0.000 0.916 164 E HN 0.124 nan 8.360 nan 0.000 0.500 165 T N 3.023 117.512 114.554 -0.108 0.000 2.743 165 T HA 0.166 4.512 4.350 -0.007 0.000 0.292 165 T C -2.247 172.201 174.700 -0.419 0.000 0.972 165 T CA -1.590 60.372 62.100 -0.229 0.000 0.967 165 T CB 1.499 70.249 68.868 -0.197 0.000 0.926 165 T HN -0.052 nan 8.240 nan 0.000 0.459 166 P HA 0.197 nan 4.420 nan 0.000 0.235 166 P C -0.403 176.746 177.300 -0.252 0.000 1.725 166 P CA -0.085 62.801 63.100 -0.357 0.000 0.894 166 P CB 0.177 31.760 31.700 -0.195 0.000 1.704 167 Q N -0.900 118.669 119.800 -0.385 0.000 2.462 167 Q HA 0.380 4.716 4.340 -0.007 0.000 0.285 167 Q C -0.623 175.262 176.000 -0.193 0.000 1.035 167 Q CA -0.735 54.966 55.803 -0.169 0.000 0.799 167 Q CB 2.042 30.696 28.738 -0.140 0.000 1.452 167 Q HN -0.142 nan 8.270 nan 0.000 0.404 168 S N 1.453 117.108 115.700 -0.075 0.000 2.443 168 S HA 0.293 4.759 4.470 -0.007 0.000 0.284 168 S C -0.636 173.894 174.600 -0.117 0.000 1.206 168 S CA -0.087 58.071 58.200 -0.070 0.000 1.074 168 S CB -0.203 62.957 63.200 -0.066 0.000 0.963 168 S HN 0.359 nan 8.310 nan 0.000 0.501 169 I N 4.392 124.893 120.570 -0.114 0.000 2.411 169 I HA 0.330 4.496 4.170 -0.007 0.000 0.284 169 I C -0.266 175.800 176.117 -0.084 0.000 1.012 169 I CA 0.223 61.454 61.300 -0.114 0.000 1.119 169 I CB 1.366 39.291 38.000 -0.125 0.000 1.261 169 I HN 0.412 nan 8.210 nan 0.000 0.448 170 T N 5.863 120.365 114.554 -0.087 0.000 2.902 170 T HA 0.687 5.032 4.350 -0.007 0.000 0.283 170 T C -0.768 173.886 174.700 -0.077 0.000 1.009 170 T CA -0.494 61.567 62.100 -0.066 0.000 1.051 170 T CB 1.758 70.585 68.868 -0.068 0.000 0.999 170 T HN 0.297 nan 8.240 nan 0.000 0.474 171 V N 2.627 122.508 119.914 -0.056 0.000 2.638 171 V HA 0.388 4.504 4.120 -0.007 0.000 0.306 171 V C -0.509 175.549 176.094 -0.059 0.000 1.052 171 V CA -0.791 61.472 62.300 -0.062 0.000 0.885 171 V CB 2.295 34.094 31.823 -0.040 0.000 0.999 171 V HN 0.702 nan 8.190 nan 0.000 0.424 172 V N 4.621 124.484 119.914 -0.086 0.000 2.364 172 V HA 0.386 4.501 4.120 -0.007 0.000 0.272 172 V C 0.686 176.736 176.094 -0.072 0.000 1.036 172 V CA -0.208 62.032 62.300 -0.100 0.000 0.880 172 V CB 1.669 33.411 31.823 -0.136 0.000 0.991 172 V HN 1.056 nan 8.190 nan 0.000 0.460 173 T N 2.438 116.959 114.554 -0.055 0.000 2.899 173 T HA 0.352 4.698 4.350 -0.007 0.000 0.284 173 T C 1.126 175.820 174.700 -0.009 0.000 1.004 173 T CA -0.601 61.497 62.100 -0.004 0.000 1.043 173 T CB 1.373 70.277 68.868 0.060 0.000 1.013 173 T HN 0.407 nan 8.240 nan 0.000 0.518 174 R N 0.676 121.190 120.500 0.023 0.000 2.140 174 R HA -0.182 4.154 4.340 -0.007 0.000 0.250 174 R C 2.374 178.689 176.300 0.025 0.000 1.150 174 R CA 2.105 58.221 56.100 0.027 0.000 0.966 174 R CB -1.121 29.204 30.300 0.042 0.000 0.869 174 R HN 0.792 nan 8.270 nan 0.000 0.445 175 Q N -0.058 119.783 119.800 0.067 0.000 2.123 175 Q HA -0.055 4.281 4.340 -0.007 0.000 0.199 175 Q C 1.699 177.742 176.000 0.071 0.000 0.966 175 Q CA 1.719 57.595 55.803 0.121 0.000 0.845 175 Q CB -0.511 28.382 28.738 0.258 0.000 0.907 175 Q HN 0.352 nan 8.270 nan 0.000 0.439 176 N N -0.410 118.212 118.700 -0.130 0.000 2.104 176 N HA -0.153 4.582 4.740 -0.007 0.000 0.190 176 N C 1.636 177.098 175.510 -0.080 0.000 1.024 176 N CA 1.524 54.332 53.050 -0.404 0.000 0.853 176 N CB -0.139 38.017 38.487 -0.551 0.000 1.008 176 N HN 0.337 nan 8.380 nan 0.000 0.424 177 M N 0.315 119.865 119.600 -0.084 0.000 2.086 177 M HA -0.157 4.318 4.480 -0.007 0.000 0.261 177 M C 1.264 177.544 176.300 -0.033 0.000 1.067 177 M CA 1.529 56.790 55.300 -0.065 0.000 1.116 177 M CB -0.138 32.433 32.600 -0.049 0.000 1.348 177 M HN 0.014 nan 8.290 nan 0.000 0.407 178 D N 0.372 120.759 120.400 -0.022 0.000 2.097 178 D HA -0.164 4.472 4.640 -0.007 0.000 0.195 178 D C 1.602 177.870 176.300 -0.053 0.000 0.989 178 D CA 1.270 55.250 54.000 -0.033 0.000 0.827 178 D CB -0.525 40.254 40.800 -0.035 0.000 0.966 178 D HN 0.306 nan 8.370 nan 0.000 0.456 179 D N -0.493 119.874 120.400 -0.054 0.000 2.117 179 D HA -0.097 4.539 4.640 -0.007 0.000 0.198 179 D C 1.408 177.460 176.300 -0.413 0.000 0.982 179 D CA 0.720 54.593 54.000 -0.211 0.000 0.828 179 D CB -0.255 40.434 40.800 -0.184 0.000 0.967 179 D HN 0.271 nan 8.370 nan 0.000 0.464 180 F N -0.360 119.546 119.950 -0.074 0.000 2.693 180 F HA 0.305 4.828 4.527 -0.008 0.000 0.303 180 F C 1.599 177.308 175.800 -0.153 0.000 1.097 180 F CA 0.000 57.940 58.000 -0.100 0.000 1.330 180 F CB 0.216 39.112 39.000 -0.173 0.000 1.067 180 F HN -0.079 nan 8.300 nan 0.000 0.565 181 G N 1.685 110.470 108.800 -0.025 0.000 2.305 181 G HA2 -0.316 3.640 3.960 -0.007 0.000 0.287 181 G HA3 -0.316 3.640 3.960 -0.007 0.000 0.287 181 G C 0.107 174.972 174.900 -0.058 0.000 1.036 181 G CA -0.234 44.844 45.100 -0.036 0.000 0.887 181 G HN 0.361 nan 8.290 nan 0.000 0.505 182 L N -0.317 120.841 121.223 -0.109 0.000 2.536 182 L HA 0.216 4.552 4.340 -0.007 0.000 0.282 182 L C 1.306 178.136 176.870 -0.067 0.000 1.147 182 L CA 0.012 54.761 54.840 -0.152 0.000 0.936 182 L CB -0.003 41.904 42.059 -0.254 0.000 1.279 182 L HN 0.283 nan 8.230 nan 0.000 0.461 183 N N 1.670 120.352 118.700 -0.030 0.000 2.254 183 N HA 0.001 4.737 4.740 -0.007 0.000 0.190 183 N C -0.122 175.401 175.510 0.023 0.000 1.107 183 N CA -0.173 52.881 53.050 0.007 0.000 0.869 183 N CB 0.360 38.858 38.487 0.019 0.000 0.983 183 N HN 0.661 nan 8.380 nan 0.000 0.487 184 N N -0.696 118.011 118.700 0.012 0.000 2.902 184 N HA 0.128 4.864 4.740 -0.007 0.000 0.268 184 N C 0.222 175.731 175.510 -0.001 0.000 1.450 184 N CA -0.752 52.314 53.050 0.027 0.000 0.819 184 N CB 0.516 39.026 38.487 0.039 0.000 1.540 184 N HN -0.252 nan 8.380 nan 0.000 0.545 185 I N 0.274 120.851 120.570 0.011 0.000 2.361 185 I HA -0.130 4.036 4.170 -0.007 0.000 0.251 185 I C 0.879 176.952 176.117 -0.074 0.000 1.133 185 I CA 1.468 62.747 61.300 -0.035 0.000 1.413 185 I CB -0.537 37.476 38.000 0.022 0.000 1.073 185 I HN 0.507 nan 8.210 nan 0.000 0.424 186 D N 0.801 121.227 120.400 0.044 0.000 2.104 186 D HA -0.191 4.445 4.640 -0.007 0.000 0.194 186 D C 1.791 178.091 176.300 0.000 0.000 0.994 186 D CA 1.556 55.605 54.000 0.081 0.000 0.830 186 D CB -0.328 40.558 40.800 0.144 0.000 0.959 186 D HN 0.361 nan 8.370 nan 0.000 0.452 187 D N -0.018 120.375 120.400 -0.012 0.000 2.104 187 D HA -0.114 4.521 4.640 -0.007 0.000 0.194 187 D C 2.306 178.518 176.300 -0.147 0.000 0.994 187 D CA 0.500 54.463 54.000 -0.062 0.000 0.830 187 D CB -0.454 40.295 40.800 -0.085 0.000 0.959 187 D HN 0.086 nan 8.370 nan 0.000 0.452 188 V N 1.073 120.889 119.914 -0.163 0.000 2.295 188 V HA -0.251 3.865 4.120 -0.007 0.000 0.246 188 V C 2.493 178.475 176.094 -0.186 0.000 1.049 188 V CA 1.256 63.440 62.300 -0.192 0.000 1.024 188 V CB -0.349 31.367 31.823 -0.178 0.000 0.648 188 V HN 0.187 nan 8.190 nan 0.000 0.447 189 M N -0.286 119.156 119.600 -0.263 0.000 2.065 189 M HA -0.193 4.283 4.480 -0.007 0.000 0.259 189 M C 2.319 178.534 176.300 -0.142 0.000 1.069 189 M CA 1.811 56.912 55.300 -0.332 0.000 1.110 189 M CB -1.389 30.761 32.600 -0.751 0.000 1.328 189 M HN 0.283 nan 8.290 nan 0.000 0.405 190 R N -0.990 119.485 120.500 -0.042 0.000 2.154 190 R HA -0.204 4.131 4.340 -0.007 0.000 0.248 190 R C 1.341 177.692 176.300 0.085 0.000 1.155 190 R CA 1.349 57.493 56.100 0.074 0.000 0.979 190 R CB -0.556 29.844 30.300 0.166 0.000 0.869 190 R HN 0.506 nan 8.270 nan 0.000 0.452 191 H N -1.194 117.766 119.070 -0.184 0.000 2.517 191 H HA 0.169 4.721 4.556 -0.007 0.000 0.282 191 H C -0.396 174.811 175.328 -0.201 0.000 1.023 191 H CA 0.167 56.026 56.048 -0.314 0.000 1.169 191 H CB 0.700 30.087 29.762 -0.626 0.000 1.454 191 H HN -0.079 nan 8.280 nan 0.000 0.556 192 T N 4.231 118.752 114.554 -0.054 0.000 2.753 192 T HA 0.192 4.538 4.350 -0.007 0.000 0.297 192 T C -2.568 172.099 174.700 -0.055 0.000 0.981 192 T CA -1.677 60.377 62.100 -0.077 0.000 0.956 192 T CB 1.477 70.268 68.868 -0.129 0.000 0.936 192 T HN 0.069 nan 8.240 nan 0.000 0.463 193 P HA 0.160 nan 4.420 nan 0.000 0.262 193 P C 1.021 178.285 177.300 -0.060 0.000 1.182 193 P CA 0.650 63.734 63.100 -0.027 0.000 0.761 193 P CB 0.428 32.132 31.700 0.007 0.000 0.795 194 G N 2.426 111.175 108.800 -0.084 0.000 2.176 194 G HA2 -0.177 3.778 3.960 -0.007 0.000 0.232 194 G HA3 -0.177 3.778 3.960 -0.007 0.000 0.232 194 G C -0.009 174.832 174.900 -0.098 0.000 0.986 194 G CA -0.404 44.635 45.100 -0.103 0.000 0.643 194 G HN 0.466 nan 8.290 nan 0.000 0.522 195 I N 1.592 122.111 120.570 -0.083 0.000 2.525 195 I HA 0.597 4.763 4.170 -0.007 0.000 0.301 195 I C 0.250 176.351 176.117 -0.027 0.000 0.992 195 I CA -0.460 60.810 61.300 -0.050 0.000 1.162 195 I CB 1.413 39.363 38.000 -0.085 0.000 1.332 195 I HN 0.011 nan 8.210 nan 0.000 0.458 196 T N 4.597 119.184 114.554 0.056 0.000 2.824 196 T HA 0.571 4.917 4.350 -0.007 0.000 0.282 196 T C -0.292 174.532 174.700 0.207 0.000 0.993 196 T CA -0.512 61.641 62.100 0.087 0.000 0.967 196 T CB 2.190 71.094 68.868 0.061 0.000 0.960 196 T HN 0.222 nan 8.240 nan 0.000 0.441 197 V N 3.689 123.716 119.914 0.189 0.000 2.370 197 V HA 0.650 4.765 4.120 -0.007 0.000 0.283 197 V C 0.147 176.376 176.094 0.224 0.000 1.023 197 V CA -0.678 61.763 62.300 0.234 0.000 0.857 197 V CB 1.264 33.231 31.823 0.240 0.000 0.985 197 V HN 1.096 nan 8.190 nan 0.000 0.443 198 S N 3.534 119.315 115.700 0.135 0.000 2.600 198 S HA 0.915 5.380 4.470 -0.007 0.000 0.300 198 S C -0.321 174.197 174.600 -0.137 0.000 1.087 198 S CA -0.656 57.641 58.200 0.163 0.000 0.965 198 S CB 2.127 65.564 63.200 0.394 0.000 1.089 198 S HN 1.114 nan 8.310 nan 0.000 0.496 199 A N 1.045 123.799 122.820 -0.110 0.000 2.309 199 A HA 0.663 4.979 4.320 -0.007 0.000 0.298 199 A C -0.284 177.065 177.584 -0.392 0.000 1.165 199 A CA -0.616 51.305 52.037 -0.192 0.000 0.821 199 A CB -0.072 18.908 19.000 -0.033 0.000 1.102 199 A HN 0.855 nan 8.150 nan 0.000 0.500 200 Y N 1.166 121.260 120.300 -0.344 0.000 2.262 200 Y HA 0.141 4.687 4.550 -0.007 0.000 0.295 200 Y C 0.709 176.537 175.900 -0.120 0.000 1.121 200 Y CA 1.214 58.940 58.100 -0.624 0.000 1.144 200 Y CB 0.163 38.244 38.460 -0.631 0.000 1.043 200 Y HN 0.853 nan 8.280 nan 0.000 0.528 201 D N -4.542 115.945 120.400 0.144 0.000 2.779 201 D HA 0.077 4.713 4.640 -0.007 0.000 0.331 201 D C 0.655 176.990 176.300 0.057 0.000 1.331 201 D CA 0.114 54.215 54.000 0.169 0.000 0.866 201 D CB 0.153 41.127 40.800 0.290 0.000 1.409 201 D HN -0.058 nan 8.370 nan 0.000 0.486 202 T N -3.261 111.295 114.554 0.003 0.000 2.918 202 T HA -0.116 4.230 4.350 -0.007 0.000 0.271 202 T C 0.246 174.878 174.700 -0.113 0.000 1.104 202 T CA 1.478 63.459 62.100 -0.198 0.000 1.114 202 T CB -0.382 68.211 68.868 -0.459 0.000 0.855 202 T HN 0.500 nan 8.240 nan 0.000 0.518 203 D N 0.180 120.565 120.400 -0.025 0.000 2.620 203 D HA 0.215 4.851 4.640 -0.007 0.000 0.260 203 D C -0.027 176.038 176.300 -0.392 0.000 1.367 203 D CA -0.276 53.631 54.000 -0.155 0.000 0.805 203 D CB 0.800 41.523 40.800 -0.129 0.000 1.096 203 D HN 0.185 nan 8.370 nan 0.000 0.488 204 R N 0.957 121.336 120.500 -0.202 0.000 2.523 204 R HA 0.330 4.665 4.340 -0.007 0.000 0.278 204 R C -1.235 175.005 176.300 -0.099 0.000 1.150 204 R CA -0.323 55.665 56.100 -0.186 0.000 0.987 204 R CB 1.670 31.913 30.300 -0.095 0.000 1.232 204 R HN 0.026 nan 8.270 nan 0.000 0.424 205 N N 0.879 119.457 118.700 -0.202 0.000 2.432 205 N HA 0.360 5.095 4.740 -0.007 0.000 0.292 205 N C -0.948 174.200 175.510 -0.602 0.000 1.193 205 N CA -0.770 52.088 53.050 -0.320 0.000 0.878 205 N CB 1.416 39.837 38.487 -0.110 0.000 1.252 205 N HN 0.330 nan 8.380 nan 0.000 0.520 206 N N 0.124 118.403 118.700 -0.701 0.000 2.314 206 N HA 0.342 5.078 4.740 -0.007 0.000 0.304 206 N C -1.960 173.249 175.510 -0.502 0.000 1.073 206 N CA -0.417 52.175 53.050 -0.764 0.000 0.822 206 N CB 0.697 38.581 38.487 -1.005 0.000 1.280 206 N HN 0.343 nan 8.380 nan 0.000 0.489 207 Y N 2.269 122.406 120.300 -0.272 0.000 2.328 207 Y HA 0.385 4.931 4.550 -0.007 0.000 0.333 207 Y C -0.786 174.994 175.900 -0.200 0.000 0.958 207 Y CA -0.856 57.136 58.100 -0.180 0.000 1.167 207 Y CB 0.237 38.631 38.460 -0.111 0.000 1.151 207 Y HN 0.403 nan 8.280 nan 0.000 0.470 208 Y N 1.253 121.591 120.300 0.064 0.000 2.403 208 Y HA 0.758 5.304 4.550 -0.006 0.000 0.323 208 Y C 0.159 176.041 175.900 -0.031 0.000 1.226 208 Y CA -1.063 57.037 58.100 -0.001 0.000 1.235 208 Y CB 1.653 40.081 38.460 -0.053 0.000 1.248 208 Y HN 0.626 nan 8.280 nan 0.000 0.489 209 A N 1.801 124.721 122.820 0.166 0.000 2.465 209 A HA 0.612 4.928 4.320 -0.007 0.000 0.292 209 A C -0.199 177.424 177.584 0.065 0.000 1.041 209 A CA -1.062 50.995 52.037 0.034 0.000 0.718 209 A CB 0.758 19.735 19.000 -0.038 0.000 1.266 209 A HN 0.916 nan 8.150 nan 0.000 0.403 210 R N 1.368 121.861 120.500 -0.012 0.000 3.758 210 R HA -0.248 4.087 4.340 -0.007 0.000 0.299 210 R C 1.079 177.416 176.300 0.063 0.000 1.182 210 R CA 1.445 57.574 56.100 0.049 0.000 0.809 210 R CB -1.931 28.345 30.300 -0.040 0.000 1.249 210 R HN 2.543 nan 8.270 nan 0.000 0.497 211 G N -1.621 107.093 108.800 -0.142 0.000 2.184 211 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.206 211 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.206 211 G C -0.134 174.330 174.900 -0.726 0.000 0.995 211 G CA -0.058 44.728 45.100 -0.523 0.000 0.651 211 G HN 0.224 nan 8.290 nan 0.000 0.511 212 F N 1.459 121.483 119.950 0.124 0.000 2.556 212 F HA 0.659 5.182 4.527 -0.008 0.000 0.314 212 F C 0.641 176.513 175.800 0.119 0.000 1.106 212 F CA -0.869 57.199 58.000 0.113 0.000 0.911 212 F CB 2.138 41.143 39.000 0.008 0.000 1.190 212 F HN -0.015 nan 8.300 nan 0.000 0.448 213 S N 3.268 119.081 115.700 0.188 0.000 2.525 213 S HA 0.266 4.732 4.470 -0.007 0.000 0.285 213 S C 0.073 174.679 174.600 0.010 0.000 1.283 213 S CA -0.349 57.827 58.200 -0.039 0.000 1.072 213 S CB -0.177 62.982 63.200 -0.068 0.000 0.867 213 S HN 0.354 nan 8.310 nan 0.000 0.492 214 I N 3.417 123.960 120.570 -0.044 0.000 2.556 214 I HA 0.101 4.266 4.170 -0.007 0.000 0.284 214 I C 0.965 176.998 176.117 -0.139 0.000 1.114 214 I CA 0.253 61.484 61.300 -0.114 0.000 1.418 214 I CB 0.342 38.259 38.000 -0.139 0.000 1.394 214 I HN 0.667 nan 8.210 nan 0.000 0.552 215 N N 3.697 122.298 118.700 -0.164 0.000 2.301 215 N HA 0.164 4.900 4.740 -0.007 0.000 0.247 215 N C -1.097 174.347 175.510 -0.110 0.000 1.347 215 N CA -0.210 52.803 53.050 -0.061 0.000 0.844 215 N CB 0.396 38.875 38.487 -0.013 0.000 1.332 215 N HN 0.476 nan 8.380 nan 0.000 0.494 216 N N 0.690 119.191 118.700 -0.332 0.000 2.446 216 N HA 0.307 5.042 4.740 -0.007 0.000 0.265 216 N C -1.475 173.723 175.510 -0.520 0.000 0.975 216 N CA 0.009 52.882 53.050 -0.296 0.000 0.928 216 N CB 0.841 39.158 38.487 -0.284 0.000 1.160 216 N HN 0.018 nan 8.380 nan 0.000 0.495 217 F N 0.703 120.554 119.950 -0.164 0.000 2.507 217 F HA 0.399 4.923 4.527 -0.005 0.000 0.325 217 F C 0.478 176.054 175.800 -0.373 0.000 1.116 217 F CA -0.672 57.160 58.000 -0.280 0.000 0.930 217 F CB 1.956 40.845 39.000 -0.185 0.000 1.146 217 F HN 0.095 nan 8.300 nan 0.000 0.447 218 Q N 2.022 121.573 119.800 -0.415 0.000 2.387 218 Q HA 0.528 4.864 4.340 -0.007 0.000 0.273 218 Q C -1.803 173.716 176.000 -0.803 0.000 1.089 218 Q CA -1.094 54.465 55.803 -0.407 0.000 0.824 218 Q CB 2.945 31.530 28.738 -0.255 0.000 1.367 218 Q HN 0.549 nan 8.270 nan 0.000 0.443 219 Y N 0.542 120.828 120.300 -0.023 0.000 2.331 219 Y HA 0.180 4.727 4.550 -0.006 0.000 0.334 219 Y C -0.380 175.489 175.900 -0.051 0.000 0.960 219 Y CA -0.967 57.112 58.100 -0.035 0.000 1.130 219 Y CB 1.368 39.822 38.460 -0.010 0.000 1.164 219 Y HN 0.627 nan 8.280 nan 0.000 0.458 220 D N 2.943 123.368 120.400 0.042 0.000 2.701 220 D HA -0.188 4.448 4.640 -0.007 0.000 0.235 220 D C 1.264 177.567 176.300 0.006 0.000 1.155 220 D CA 1.936 55.947 54.000 0.018 0.000 0.649 220 D CB -0.961 39.841 40.800 0.004 0.000 1.050 220 D HN 1.141 nan 8.370 nan 0.000 0.425 221 G N -0.849 107.924 108.800 -0.046 0.000 2.153 221 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.252 221 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.252 221 G C 0.213 175.088 174.900 -0.043 0.000 0.994 221 G CA 0.259 45.316 45.100 -0.071 0.000 0.698 221 G HN 0.482 nan 8.290 nan 0.000 0.521 222 I N 1.908 122.477 120.570 -0.001 0.000 2.355 222 I HA 0.326 4.491 4.170 -0.007 0.000 0.288 222 I C -1.963 174.179 176.117 0.041 0.000 0.999 222 I CA -3.277 58.050 61.300 0.044 0.000 1.163 222 I CB 1.199 39.260 38.000 0.101 0.000 1.316 222 I HN -0.118 nan 8.210 nan 0.000 0.454 223 P HA 0.084 nan 4.420 nan 0.000 0.268 223 P C -0.084 177.268 177.300 0.088 0.000 1.204 223 P CA 0.020 63.124 63.100 0.007 0.000 0.768 223 P CB 0.670 32.347 31.700 -0.039 0.000 0.842 224 S N 1.551 117.333 115.700 0.138 0.000 2.693 224 S HA 0.418 4.884 4.470 -0.007 0.000 0.276 224 S C -0.018 174.634 174.600 0.088 0.000 1.192 224 S CA -0.548 57.747 58.200 0.159 0.000 0.994 224 S CB 0.085 63.442 63.200 0.261 0.000 1.012 224 S HN 0.352 nan 8.310 nan 0.000 0.550 225 T N 1.556 116.152 114.554 0.069 0.000 2.729 225 T HA 0.583 4.928 4.350 -0.007 0.000 0.296 225 T C 0.520 175.204 174.700 -0.027 0.000 0.928 225 T CA -0.237 61.853 62.100 -0.017 0.000 1.045 225 T CB 0.954 69.783 68.868 -0.065 0.000 0.902 225 T HN 0.890 nan 8.240 nan 0.000 0.500 226 A N 3.681 126.467 122.820 -0.057 0.000 2.631 226 A HA 0.277 4.593 4.320 -0.007 0.000 0.294 226 A C 1.903 179.441 177.584 -0.076 0.000 1.156 226 A CA -0.430 51.598 52.037 -0.015 0.000 0.963 226 A CB -0.093 18.967 19.000 0.101 0.000 1.202 226 A HN 0.812 nan 8.150 nan 0.000 0.523 227 R N 0.641 121.006 120.500 -0.226 0.000 2.178 227 R HA -0.241 4.095 4.340 -0.007 0.000 0.257 227 R C 0.153 176.436 176.300 -0.029 0.000 1.163 227 R CA 2.048 58.038 56.100 -0.183 0.000 0.981 227 R CB -0.251 29.813 30.300 -0.393 0.000 0.878 227 R HN 0.912 nan 8.270 nan 0.000 0.454 228 N N -4.699 114.009 118.700 0.013 0.000 3.355 228 N HA -0.054 4.682 4.740 -0.007 0.000 0.238 228 N C 0.383 175.831 175.510 -0.104 0.000 1.466 228 N CA -0.027 53.026 53.050 0.005 0.000 0.882 228 N CB 0.799 39.338 38.487 0.087 0.000 1.406 228 N HN -0.212 nan 8.380 nan 0.000 0.500 229 V N -2.764 117.061 119.914 -0.148 0.000 2.828 229 V HA 0.047 4.162 4.120 -0.007 0.000 0.260 229 V C 1.882 177.740 176.094 -0.393 0.000 1.101 229 V CA 1.996 64.182 62.300 -0.189 0.000 1.123 229 V CB -1.540 30.232 31.823 -0.085 0.000 0.704 229 V HN 0.825 nan 8.190 nan 0.000 0.493 230 G N -0.300 108.081 108.800 -0.698 0.000 2.480 230 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.216 230 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.216 230 G C 1.317 175.591 174.900 -1.044 0.000 1.200 230 G CA 1.378 45.660 45.100 -1.364 0.000 0.782 230 G HN 0.608 nan 8.290 nan 0.000 0.554 231 Y N 0.226 120.046 120.300 -0.800 0.000 2.509 231 Y HA 0.146 4.693 4.550 -0.005 0.000 0.293 231 Y C 2.926 178.677 175.900 -0.249 0.000 1.133 231 Y CA 1.078 58.933 58.100 -0.408 0.000 1.283 231 Y CB 0.197 38.507 38.460 -0.249 0.000 1.001 231 Y HN 0.302 nan 8.280 nan 0.000 0.555 232 S N -0.263 115.369 115.700 -0.114 0.000 2.539 232 S HA 0.372 4.838 4.470 -0.007 0.000 0.221 232 S C 0.883 175.378 174.600 -0.176 0.000 0.987 232 S CA -0.109 58.022 58.200 -0.116 0.000 0.929 232 S CB -0.526 62.618 63.200 -0.095 0.000 0.832 232 S HN 0.252 nan 8.310 nan 0.000 0.492 233 A N 0.590 123.319 122.820 -0.151 0.000 2.600 233 A HA 0.383 4.699 4.320 -0.007 0.000 0.244 233 A C 1.608 179.069 177.584 -0.206 0.000 1.016 233 A CA 0.896 52.850 52.037 -0.138 0.000 0.778 233 A CB -1.123 17.869 19.000 -0.013 0.000 0.920 233 A HN 1.492 nan 8.150 nan 0.000 0.513 234 G N 2.394 111.041 108.800 -0.255 0.000 2.225 234 G HA2 -0.314 3.642 3.960 -0.007 0.000 0.254 234 G HA3 -0.314 3.642 3.960 -0.007 0.000 0.254 234 G C 0.855 175.600 174.900 -0.258 0.000 0.988 234 G CA 0.769 45.727 45.100 -0.236 0.000 0.625 234 G HN 0.767 nan 8.290 nan 0.000 0.527 235 N N 0.240 118.727 118.700 -0.354 0.000 2.223 235 N HA -0.033 4.703 4.740 -0.007 0.000 0.185 235 N C 2.157 177.373 175.510 -0.489 0.000 1.016 235 N CA 1.870 54.574 53.050 -0.576 0.000 0.863 235 N CB -0.423 37.441 38.487 -1.037 0.000 0.983 235 N HN 0.583 nan 8.380 nan 0.000 0.429 236 T N -0.818 113.554 114.554 -0.303 0.000 3.118 236 T HA 0.143 4.489 4.350 -0.007 0.000 0.260 236 T C 1.212 175.910 174.700 -0.003 0.000 1.139 236 T CA 0.373 62.422 62.100 -0.085 0.000 1.085 236 T CB 0.046 68.789 68.868 -0.208 0.000 0.934 236 T HN 0.113 nan 8.240 nan 0.000 0.518 237 L N 0.761 121.938 121.223 -0.077 0.000 2.966 237 L HA 0.355 4.691 4.340 -0.007 0.000 0.262 237 L C 0.405 177.270 176.870 -0.009 0.000 1.165 237 L CA -0.336 54.476 54.840 -0.047 0.000 0.978 237 L CB 0.542 42.540 42.059 -0.102 0.000 1.337 237 L HN 0.081 nan 8.230 nan 0.000 0.563 238 S N 1.087 116.794 115.700 0.011 0.000 2.575 238 S HA -0.053 4.413 4.470 -0.007 0.000 0.295 238 S C 0.072 174.744 174.600 0.120 0.000 1.267 238 S CA 0.062 58.314 58.200 0.086 0.000 1.074 238 S CB 0.537 63.839 63.200 0.170 0.000 0.829 238 S HN 0.162 nan 8.310 nan 0.000 0.497 239 D N 1.805 122.270 120.400 0.109 0.000 2.345 239 D HA 0.057 4.693 4.640 -0.007 0.000 0.247 239 D C 0.706 177.108 176.300 0.170 0.000 1.108 239 D CA -0.333 53.722 54.000 0.092 0.000 0.894 239 D CB 0.583 41.402 40.800 0.032 0.000 1.203 239 D HN 0.325 nan 8.370 nan 0.000 0.430 240 M N 2.814 122.501 119.600 0.145 0.000 2.619 240 M HA -0.007 4.469 4.480 -0.007 0.000 0.251 240 M C 1.827 178.188 176.300 0.101 0.000 1.106 240 M CA 0.221 55.643 55.300 0.204 0.000 1.086 240 M CB -1.004 31.660 32.600 0.108 0.000 1.465 240 M HN 0.488 nan 8.290 nan 0.000 0.506 241 A N 1.227 124.064 122.820 0.029 0.000 2.032 241 A HA -0.150 4.166 4.320 -0.007 0.000 0.221 241 A C 1.951 179.484 177.584 -0.084 0.000 1.165 241 A CA 1.507 53.544 52.037 0.002 0.000 0.645 241 A CB -0.838 18.168 19.000 0.010 0.000 0.807 241 A HN 0.668 nan 8.150 nan 0.000 0.453 242 I N -5.304 115.078 120.570 -0.314 0.000 3.956 242 I HA 0.299 4.465 4.170 -0.007 0.000 0.333 242 I C -0.293 175.436 176.117 -0.646 0.000 1.302 242 I CA -0.543 60.407 61.300 -0.584 0.000 1.122 242 I CB 0.078 37.470 38.000 -1.014 0.000 1.013 242 I HN 0.100 nan 8.210 nan 0.000 0.405 243 Y N 1.161 121.418 120.300 -0.071 0.000 2.420 243 Y HA 0.324 4.870 4.550 -0.008 0.000 0.334 243 Y C 0.930 176.825 175.900 -0.008 0.000 1.094 243 Y CA -0.836 57.238 58.100 -0.045 0.000 1.126 243 Y CB 1.440 39.879 38.460 -0.035 0.000 1.217 243 Y HN -0.082 nan 8.280 nan 0.000 0.462 244 D N 0.946 121.451 120.400 0.175 0.000 2.183 244 D HA 0.040 4.676 4.640 -0.007 0.000 0.205 244 D C -0.115 176.233 176.300 0.080 0.000 0.962 244 D CA 0.742 54.807 54.000 0.108 0.000 0.849 244 D CB 0.463 41.320 40.800 0.094 0.000 0.978 244 D HN 0.640 nan 8.370 nan 0.000 0.488 245 R N -1.300 119.241 120.500 0.069 0.000 2.739 245 R HA 0.398 4.734 4.340 -0.007 0.000 0.266 245 R C -1.834 174.434 176.300 -0.053 0.000 1.044 245 R CA -1.042 55.061 56.100 0.004 0.000 0.885 245 R CB 1.010 31.309 30.300 -0.002 0.000 1.260 245 R HN -0.091 nan 8.270 nan 0.000 0.477 246 V N 0.706 120.559 119.914 -0.101 0.000 2.459 246 V HA 0.534 4.650 4.120 -0.007 0.000 0.295 246 V C -0.554 175.453 176.094 -0.145 0.000 1.029 246 V CA -0.314 61.888 62.300 -0.163 0.000 0.874 246 V CB 1.583 33.279 31.823 -0.211 0.000 0.985 246 V HN 0.897 nan 8.190 nan 0.000 0.438 247 E N 5.515 125.621 120.200 -0.157 0.000 2.158 247 E HA 0.562 4.908 4.350 -0.007 0.000 0.271 247 E C -0.911 175.583 176.600 -0.177 0.000 0.911 247 E CA -0.827 55.487 56.400 -0.144 0.000 0.767 247 E CB 2.245 31.872 29.700 -0.120 0.000 1.120 247 E HN 0.783 nan 8.360 nan 0.000 0.405 248 V N 4.001 123.814 119.914 -0.169 0.000 2.357 248 V HA 0.369 4.484 4.120 -0.007 0.000 0.284 248 V C -1.070 174.919 176.094 -0.176 0.000 1.018 248 V CA -0.893 61.292 62.300 -0.192 0.000 0.841 248 V CB 1.052 32.754 31.823 -0.203 0.000 0.991 248 V HN 0.661 nan 8.190 nan 0.000 0.437 249 L N 7.777 128.885 121.223 -0.192 0.000 2.255 249 L HA 0.542 4.878 4.340 -0.007 0.000 0.289 249 L C 0.226 176.980 176.870 -0.194 0.000 1.046 249 L CA 0.154 54.885 54.840 -0.182 0.000 0.816 249 L CB 0.690 42.638 42.059 -0.184 0.000 1.197 249 L HN 0.686 nan 8.230 nan 0.000 0.427 250 K N 4.031 124.317 120.400 -0.191 0.000 2.143 250 K HA 0.798 5.114 4.320 -0.007 0.000 0.272 250 K C 0.317 176.776 176.600 -0.235 0.000 1.001 250 K CA -0.048 56.107 56.287 -0.220 0.000 0.915 250 K CB 1.527 33.881 32.500 -0.245 0.000 1.047 250 K HN 0.849 nan 8.250 nan 0.000 0.458 251 G N 0.952 109.602 108.800 -0.251 0.000 2.390 251 G HA2 0.040 3.996 3.960 -0.007 0.000 0.202 251 G HA3 0.040 3.996 3.960 -0.007 0.000 0.202 251 G C -1.559 173.192 174.900 -0.248 0.000 1.210 251 G CA -0.310 44.644 45.100 -0.244 0.000 1.271 251 G HN 0.737 nan 8.290 nan 0.000 0.543 252 A N 0.400 123.072 122.820 -0.247 0.000 2.310 252 A HA 0.776 5.092 4.320 -0.007 0.000 0.304 252 A C 0.468 177.912 177.584 -0.232 0.000 1.231 252 A CA 0.903 52.779 52.037 -0.269 0.000 0.799 252 A CB 0.903 19.724 19.000 -0.299 0.000 1.162 252 A HN 2.131 nan 8.150 nan 0.000 0.486 253 T N -0.353 114.063 114.554 -0.230 0.000 3.308 253 T HA 0.324 4.669 4.350 -0.007 0.000 0.270 253 T C 1.275 175.845 174.700 -0.216 0.000 0.992 253 T CA 0.526 62.504 62.100 -0.203 0.000 0.931 253 T CB 0.285 69.024 68.868 -0.214 0.000 1.142 253 T HN 0.760 nan 8.240 nan 0.000 0.525 254 G N 1.880 110.550 108.800 -0.216 0.000 2.442 254 G HA2 -0.158 3.797 3.960 -0.007 0.000 0.219 254 G HA3 -0.158 3.797 3.960 -0.007 0.000 0.219 254 G C 1.265 176.034 174.900 -0.218 0.000 1.141 254 G CA 0.993 45.957 45.100 -0.227 0.000 0.763 254 G HN 0.538 nan 8.290 nan 0.000 0.554 255 L N 0.122 121.229 121.223 -0.193 0.000 2.010 255 L HA -0.109 4.227 4.340 -0.007 0.000 0.219 255 L C 2.449 179.101 176.870 -0.363 0.000 1.077 255 L CA 1.890 56.587 54.840 -0.240 0.000 0.773 255 L CB -0.299 41.596 42.059 -0.274 0.000 0.892 255 L HN 0.259 nan 8.230 nan 0.000 0.436 256 L N -2.583 118.412 121.223 -0.380 0.000 2.515 256 L HA 0.052 4.388 4.340 -0.007 0.000 0.223 256 L C 2.020 178.699 176.870 -0.319 0.000 1.079 256 L CA 0.572 55.138 54.840 -0.457 0.000 0.857 256 L CB -0.322 41.468 42.059 -0.449 0.000 1.050 256 L HN 0.148 nan 8.230 nan 0.000 0.476 257 T N -0.264 114.131 114.554 -0.265 0.000 2.942 257 T HA 0.155 4.501 4.350 -0.007 0.000 0.265 257 T C 1.200 175.774 174.700 -0.209 0.000 1.062 257 T CA 0.950 62.916 62.100 -0.224 0.000 1.139 257 T CB -0.025 68.702 68.868 -0.235 0.000 0.883 257 T HN 0.570 nan 8.240 nan 0.000 0.468 258 G N 1.344 110.005 108.800 -0.232 0.000 2.539 258 G HA2 -0.035 3.921 3.960 -0.007 0.000 0.256 258 G HA3 -0.035 3.921 3.960 -0.007 0.000 0.256 258 G C 0.192 174.837 174.900 -0.425 0.000 1.233 258 G CA -0.400 44.550 45.100 -0.250 0.000 0.936 258 G HN 0.956 nan 8.290 nan 0.000 0.571 259 A N 0.164 122.646 122.820 -0.563 0.000 2.580 259 A HA 0.596 4.912 4.320 -0.007 0.000 0.244 259 A C 1.237 178.519 177.584 -0.503 0.000 1.045 259 A CA 1.980 53.527 52.037 -0.815 0.000 0.761 259 A CB -0.481 17.945 19.000 -0.957 0.000 0.962 259 A HN 2.666 nan 8.150 nan 0.000 0.512 260 G N 0.634 109.145 108.800 -0.483 0.000 2.495 260 G HA2 0.596 4.551 3.960 -0.007 0.000 0.294 260 G HA3 0.596 4.551 3.960 -0.007 0.000 0.294 260 G C -0.379 174.352 174.900 -0.281 0.000 1.397 260 G CA 0.070 44.977 45.100 -0.322 0.000 0.790 260 G HN 1.615 nan 8.290 nan 0.000 0.486 261 S N -0.930 114.634 115.700 -0.226 0.000 2.632 261 S HA 0.704 5.170 4.470 -0.007 0.000 0.267 261 S C 0.487 174.919 174.600 -0.279 0.000 1.276 261 S CA -0.588 57.489 58.200 -0.205 0.000 0.998 261 S CB 1.028 64.150 63.200 -0.130 0.000 0.953 261 S HN 0.620 nan 8.310 nan 0.000 0.547 262 L N 1.315 122.303 121.223 -0.393 0.000 2.479 262 L HA 0.545 4.881 4.340 -0.007 0.000 0.248 262 L C 1.772 178.412 176.870 -0.383 0.000 1.205 262 L CA 0.835 55.313 54.840 -0.603 0.000 0.817 262 L CB -0.142 41.098 42.059 -1.365 0.000 1.162 262 L HN 1.143 nan 8.230 nan 0.000 0.486 263 G N 0.086 108.701 108.800 -0.308 0.000 3.211 263 G HA2 0.001 3.957 3.960 -0.007 0.000 0.206 263 G HA3 0.001 3.957 3.960 -0.007 0.000 0.206 263 G C -0.084 174.724 174.900 -0.153 0.000 1.418 263 G CA 0.142 45.197 45.100 -0.074 0.000 0.958 263 G HN 1.343 nan 8.290 nan 0.000 0.567 264 A N -2.120 120.586 122.820 -0.189 0.000 2.522 264 A HA 0.756 5.072 4.320 -0.007 0.000 0.291 264 A C -0.722 176.703 177.584 -0.264 0.000 1.039 264 A CA 0.866 52.772 52.037 -0.218 0.000 0.643 264 A CB 0.547 19.428 19.000 -0.198 0.000 1.310 264 A HN 1.314 nan 8.150 nan 0.000 0.436 265 T N 0.953 115.342 114.554 -0.275 0.000 2.841 265 T HA 0.623 4.969 4.350 -0.007 0.000 0.283 265 T C -0.596 173.899 174.700 -0.342 0.000 1.000 265 T CA -0.098 61.809 62.100 -0.322 0.000 0.977 265 T CB 0.812 69.513 68.868 -0.278 0.000 0.979 265 T HN 0.471 nan 8.240 nan 0.000 0.446 266 I N 3.778 124.081 120.570 -0.445 0.000 2.312 266 I HA 0.366 4.531 4.170 -0.007 0.000 0.290 266 I C -0.005 175.894 176.117 -0.363 0.000 1.008 266 I CA -0.659 60.402 61.300 -0.398 0.000 1.226 266 I CB 0.956 38.679 38.000 -0.463 0.000 1.371 266 I HN 0.420 nan 8.210 nan 0.000 0.468 267 N N 7.437 125.951 118.700 -0.308 0.000 2.479 267 N HA 0.458 5.193 4.740 -0.007 0.000 0.261 267 N C -1.457 173.875 175.510 -0.297 0.000 0.979 267 N CA -0.440 52.426 53.050 -0.306 0.000 0.930 267 N CB 1.034 39.384 38.487 -0.229 0.000 1.172 267 N HN 0.372 nan 8.380 nan 0.000 0.499 268 L N 4.352 125.342 121.223 -0.389 0.000 2.257 268 L HA 0.472 4.808 4.340 -0.007 0.000 0.290 268 L C -0.200 176.604 176.870 -0.111 0.000 1.044 268 L CA -0.444 54.158 54.840 -0.396 0.000 0.810 268 L CB 0.911 42.510 42.059 -0.767 0.000 1.193 268 L HN 0.433 nan 8.230 nan 0.000 0.425 269 I N 3.656 124.228 120.570 0.004 0.000 2.331 269 I HA 0.348 4.514 4.170 -0.007 0.000 0.292 269 I C 0.650 176.932 176.117 0.274 0.000 0.998 269 I CA -0.404 60.962 61.300 0.109 0.000 1.267 269 I CB 1.027 39.063 38.000 0.059 0.000 1.386 269 I HN 0.582 nan 8.210 nan 0.000 0.476 270 R N 4.202 124.841 120.500 0.231 0.000 2.582 270 R HA 0.244 4.580 4.340 -0.007 0.000 0.271 270 R C 0.140 176.513 176.300 0.122 0.000 1.078 270 R CA -0.667 55.502 56.100 0.115 0.000 1.127 270 R CB 1.031 31.339 30.300 0.012 0.000 1.038 270 R HN 0.462 nan 8.270 nan 0.000 0.500 271 K N 2.017 122.464 120.400 0.079 0.000 2.414 271 K HA 0.015 4.331 4.320 -0.007 0.000 0.272 271 K C -0.049 176.703 176.600 0.253 0.000 0.993 271 K CA 0.648 57.031 56.287 0.160 0.000 0.964 271 K CB 0.536 33.127 32.500 0.153 0.000 0.925 271 K HN 0.299 nan 8.250 nan 0.000 0.487 272 K N 1.999 122.501 120.400 0.169 0.000 2.350 272 K HA 0.406 4.722 4.320 -0.007 0.000 0.241 272 K C -2.595 174.044 176.600 0.064 0.000 0.994 272 K CA -2.214 54.157 56.287 0.140 0.000 0.839 272 K CB 1.709 34.284 32.500 0.124 0.000 1.244 272 K HN 0.281 nan 8.250 nan 0.000 0.443 273 P HA 0.058 nan 4.420 nan 0.000 0.274 273 P C -0.885 176.383 177.300 -0.054 0.000 1.231 273 P CA -0.290 62.776 63.100 -0.056 0.000 0.790 273 P CB 0.700 32.332 31.700 -0.113 0.000 0.951 274 T N -2.295 112.210 114.554 -0.082 0.000 2.942 274 T HA 0.376 4.722 4.350 -0.007 0.000 0.289 274 T C 0.495 175.132 174.700 -0.105 0.000 1.044 274 T CA -0.350 61.728 62.100 -0.037 0.000 1.023 274 T CB 0.910 69.763 68.868 -0.025 0.000 1.123 274 T HN 0.275 nan 8.240 nan 0.000 0.512 275 H N -0.187 118.837 119.070 -0.078 0.000 2.551 275 H HA 0.231 4.783 4.556 -0.007 0.000 0.266 275 H C 0.454 175.737 175.328 -0.074 0.000 0.964 275 H CA 0.329 56.318 56.048 -0.099 0.000 1.180 275 H CB 0.337 30.000 29.762 -0.166 0.000 1.408 275 H HN 0.747 nan 8.280 nan 0.000 0.563 276 E N -0.038 120.190 120.200 0.047 0.000 2.195 276 E HA 0.191 4.536 4.350 -0.007 0.000 0.271 276 E C -0.929 175.708 176.600 0.062 0.000 0.923 276 E CA -1.151 55.283 56.400 0.056 0.000 0.790 276 E CB 1.475 31.201 29.700 0.044 0.000 1.155 276 E HN 0.055 nan 8.360 nan 0.000 0.402 277 F N 3.112 123.055 119.950 -0.012 0.000 2.578 277 F HA 0.169 4.691 4.527 -0.007 0.000 0.376 277 F C -0.102 175.712 175.800 0.024 0.000 1.085 277 F CA 0.587 58.586 58.000 -0.002 0.000 1.260 277 F CB 0.379 39.378 39.000 -0.002 0.000 1.095 277 F HN 0.617 nan 8.300 nan 0.000 0.573 278 K N 4.413 124.258 120.400 -0.925 0.000 2.597 278 K HA 0.853 5.169 4.320 -0.007 0.000 0.282 278 K C -1.269 174.891 176.600 -0.733 0.000 0.975 278 K CA -0.893 54.980 56.287 -0.690 0.000 0.867 278 K CB 1.618 33.970 32.500 -0.247 0.000 1.465 278 K HN 0.921 nan 8.250 nan 0.000 0.417 279 G N 0.798 109.297 108.800 -0.501 0.000 2.495 279 G HA2 0.573 4.529 3.960 -0.007 0.000 0.294 279 G HA3 0.573 4.529 3.960 -0.007 0.000 0.294 279 G C -1.974 172.268 174.900 -1.097 0.000 1.397 279 G CA -0.645 44.139 45.100 -0.528 0.000 0.790 279 G HN 1.071 nan 8.290 nan 0.000 0.486 280 H N -2.418 116.044 119.070 -1.013 0.000 3.042 280 H HA 0.694 5.246 4.556 -0.007 0.000 0.346 280 H C -1.836 173.214 175.328 -0.462 0.000 1.294 280 H CA -0.831 54.586 56.048 -1.052 0.000 1.141 280 H CB 1.330 30.779 29.762 -0.523 0.000 1.872 280 H HN 0.565 nan 8.280 nan 0.000 0.541 281 V N 1.140 120.968 119.914 -0.144 0.000 2.581 281 V HA 0.388 4.504 4.120 -0.007 0.000 0.303 281 V C 0.024 176.271 176.094 0.256 0.000 1.041 281 V CA -0.652 61.742 62.300 0.158 0.000 0.907 281 V CB 1.811 33.854 31.823 0.367 0.000 0.994 281 V HN 0.828 nan 8.190 nan 0.000 0.442 282 E N 2.586 122.931 120.200 0.241 0.000 2.293 282 E HA 0.756 5.102 4.350 -0.007 0.000 0.270 282 E C -1.833 174.880 176.600 0.188 0.000 0.879 282 E CA -0.605 55.922 56.400 0.211 0.000 0.756 282 E CB 2.193 32.009 29.700 0.194 0.000 1.208 282 E HN 0.569 nan 8.360 nan 0.000 0.428 283 L N 2.034 123.361 121.223 0.173 0.000 2.401 283 L HA 0.821 5.157 4.340 -0.007 0.000 0.266 283 L C -0.215 176.746 176.870 0.151 0.000 0.991 283 L CA -0.812 54.129 54.840 0.168 0.000 0.818 283 L CB 2.372 44.533 42.059 0.169 0.000 1.321 283 L HN 0.682 nan 8.230 nan 0.000 0.413 284 G N 1.210 110.103 108.800 0.155 0.000 2.718 284 G HA2 0.770 4.725 3.960 -0.007 0.000 0.295 284 G HA3 0.770 4.725 3.960 -0.007 0.000 0.295 284 G C -2.005 172.980 174.900 0.141 0.000 1.421 284 G CA -0.390 44.792 45.100 0.138 0.000 0.902 284 G HN 0.724 nan 8.290 nan 0.000 0.501 285 A N 0.081 122.976 122.820 0.124 0.000 2.381 285 A HA 0.958 5.273 4.320 -0.007 0.000 0.299 285 A C 0.130 177.721 177.584 0.012 0.000 1.049 285 A CA 0.045 52.095 52.037 0.022 0.000 0.715 285 A CB 1.672 20.709 19.000 0.061 0.000 1.222 285 A HN 1.805 nan 8.150 nan 0.000 0.428 286 G N 0.176 108.898 108.800 -0.130 0.000 2.816 286 G HA2 0.579 4.534 3.960 -0.007 0.000 0.288 286 G HA3 0.579 4.534 3.960 -0.007 0.000 0.288 286 G C -0.195 174.556 174.900 -0.248 0.000 1.334 286 G CA -0.472 44.554 45.100 -0.124 0.000 0.978 286 G HN 0.909 nan 8.290 nan 0.000 0.493 287 S N 0.328 115.791 115.700 -0.396 0.000 2.554 287 S HA 0.079 4.545 4.470 -0.007 0.000 0.290 287 S C -0.117 174.178 174.600 -0.508 0.000 1.309 287 S CA 0.746 58.486 58.200 -0.767 0.000 1.047 287 S CB -0.159 62.063 63.200 -1.630 0.000 0.828 287 S HN 0.705 nan 8.310 nan 0.000 0.509 288 W N 1.450 122.757 121.300 0.010 0.000 5.721 288 W HA -0.175 4.481 4.660 -0.007 0.000 0.406 288 W C -0.251 176.231 176.519 -0.062 0.000 1.576 288 W CA 0.301 57.660 57.345 0.024 0.000 0.977 288 W CB -2.962 26.569 29.460 0.118 0.000 2.771 288 W HN 0.964 nan 8.180 nan 0.000 1.435 289 D N -0.744 119.596 120.400 -0.100 0.000 2.689 289 D HA -0.224 4.412 4.640 -0.007 0.000 0.237 289 D C 0.214 176.299 176.300 -0.359 0.000 1.148 289 D CA 1.327 55.145 54.000 -0.303 0.000 0.656 289 D CB -1.136 39.498 40.800 -0.276 0.000 1.050 289 D HN 0.328 nan 8.370 nan 0.000 0.426 290 N N 0.787 119.251 118.700 -0.393 0.000 2.437 290 N HA 0.166 4.902 4.740 -0.007 0.000 0.243 290 N C -1.323 173.955 175.510 -0.387 0.000 1.041 290 N CA -0.019 52.902 53.050 -0.215 0.000 0.940 290 N CB 0.200 38.653 38.487 -0.057 0.000 1.133 290 N HN 0.074 nan 8.380 nan 0.000 0.506 291 Y N 1.867 122.192 120.300 0.041 0.000 2.364 291 Y HA 0.440 4.985 4.550 -0.008 0.000 0.340 291 Y C 0.609 176.516 175.900 0.011 0.000 0.975 291 Y CA -0.921 57.202 58.100 0.039 0.000 1.089 291 Y CB 1.546 40.038 38.460 0.053 0.000 1.192 291 Y HN 0.335 nan 8.280 nan 0.000 0.454 292 R N 1.866 122.482 120.500 0.193 0.000 2.628 292 R HA 0.795 5.131 4.340 -0.007 0.000 0.288 292 R C -1.373 175.028 176.300 0.168 0.000 0.980 292 R CA -0.563 55.612 56.100 0.125 0.000 0.891 292 R CB 1.616 31.963 30.300 0.079 0.000 1.188 292 R HN 0.780 nan 8.270 nan 0.000 0.450 293 S N 1.833 117.641 115.700 0.181 0.000 2.599 293 S HA 0.573 5.038 4.470 -0.007 0.000 0.294 293 S C -0.992 173.706 174.600 0.162 0.000 1.094 293 S CA -0.775 57.537 58.200 0.188 0.000 0.931 293 S CB 2.186 65.513 63.200 0.213 0.000 1.093 293 S HN 0.762 nan 8.310 nan 0.000 0.488 294 E N 0.419 120.709 120.200 0.150 0.000 2.352 294 E HA 0.560 4.905 4.350 -0.007 0.000 0.280 294 E C -2.331 174.324 176.600 0.092 0.000 0.930 294 E CA -0.785 55.685 56.400 0.117 0.000 0.765 294 E CB 1.884 31.657 29.700 0.123 0.000 1.219 294 E HN 0.597 nan 8.360 nan 0.000 0.434 295 L N 3.167 124.415 121.223 0.041 0.000 2.401 295 L HA 0.659 4.995 4.340 -0.007 0.000 0.266 295 L C -1.837 174.963 176.870 -0.117 0.000 0.991 295 L CA -0.301 54.530 54.840 -0.015 0.000 0.818 295 L CB 1.979 44.073 42.059 0.059 0.000 1.321 295 L HN 0.547 nan 8.230 nan 0.000 0.413 296 D N 3.209 123.438 120.400 -0.284 0.000 2.763 296 D HA 0.552 5.188 4.640 -0.007 0.000 0.235 296 D C -1.879 174.269 176.300 -0.255 0.000 1.334 296 D CA -0.001 53.803 54.000 -0.327 0.000 0.950 296 D CB 1.900 42.314 40.800 -0.643 0.000 1.433 296 D HN 0.316 nan 8.370 nan 0.000 0.580 297 V N 1.861 121.696 119.914 -0.132 0.000 2.638 297 V HA 0.792 4.907 4.120 -0.007 0.000 0.306 297 V C -0.183 175.818 176.094 -0.156 0.000 1.052 297 V CA -0.716 61.510 62.300 -0.123 0.000 0.885 297 V CB 1.797 33.614 31.823 -0.009 0.000 0.999 297 V HN 0.527 nan 8.190 nan 0.000 0.424 298 S N 1.610 117.152 115.700 -0.264 0.000 2.541 298 S HA 0.969 5.435 4.470 -0.007 0.000 0.271 298 S C -0.312 174.165 174.600 -0.204 0.000 1.133 298 S CA 0.316 58.396 58.200 -0.200 0.000 0.876 298 S CB 1.930 65.027 63.200 -0.170 0.000 1.105 298 S HN 1.797 nan 8.310 nan 0.000 0.470 299 G N 2.762 111.502 108.800 -0.100 0.000 2.337 299 G HA2 0.347 4.303 3.960 -0.007 0.000 0.298 299 G HA3 0.347 4.303 3.960 -0.007 0.000 0.298 299 G C -3.601 171.258 174.900 -0.069 0.000 1.335 299 G CA -0.695 44.388 45.100 -0.028 0.000 0.875 299 G HN 0.533 nan 8.290 nan 0.000 0.579 300 P HA 0.354 nan 4.420 nan 0.000 0.271 300 P C 0.324 177.580 177.300 -0.073 0.000 1.218 300 P CA -0.189 62.846 63.100 -0.109 0.000 0.780 300 P CB 1.423 33.077 31.700 -0.077 0.000 0.901 301 L N 0.974 122.130 121.223 -0.112 0.000 2.693 301 L HA 0.170 4.505 4.340 -0.007 0.000 0.235 301 L C 1.004 177.826 176.870 -0.080 0.000 1.127 301 L CA 0.433 55.215 54.840 -0.097 0.000 0.914 301 L CB 0.184 42.161 42.059 -0.137 0.000 1.193 301 L HN 0.493 nan 8.230 nan 0.000 0.502 302 T N -5.056 109.453 114.554 -0.075 0.000 2.906 302 T HA 0.197 4.543 4.350 -0.007 0.000 0.295 302 T C 0.916 175.594 174.700 -0.037 0.000 1.061 302 T CA -0.587 61.483 62.100 -0.050 0.000 1.000 302 T CB 1.792 70.635 68.868 -0.042 0.000 1.103 302 T HN 0.256 nan 8.240 nan 0.000 0.486 303 E N 1.863 122.047 120.200 -0.026 0.000 2.164 303 E HA -0.309 4.037 4.350 -0.007 0.000 0.206 303 E C 1.773 178.366 176.600 -0.012 0.000 1.032 303 E CA 2.203 58.592 56.400 -0.018 0.000 0.832 303 E CB -0.818 28.874 29.700 -0.013 0.000 0.742 303 E HN 0.690 nan 8.360 nan 0.000 0.460 304 S N 0.038 115.733 115.700 -0.009 0.000 2.371 304 S HA 0.130 4.596 4.470 -0.007 0.000 0.224 304 S C 1.866 176.467 174.600 0.001 0.000 1.029 304 S CA 0.665 58.865 58.200 0.001 0.000 0.978 304 S CB -0.158 63.047 63.200 0.008 0.000 0.833 304 S HN 0.762 nan 8.310 nan 0.000 0.466 305 G N 2.424 111.212 108.800 -0.021 0.000 2.148 305 G HA2 -0.250 3.705 3.960 -0.007 0.000 0.203 305 G HA3 -0.250 3.705 3.960 -0.007 0.000 0.203 305 G C 0.557 175.419 174.900 -0.063 0.000 0.993 305 G CA 0.212 45.285 45.100 -0.044 0.000 0.661 305 G HN 0.603 nan 8.290 nan 0.000 0.518 306 N N -0.027 118.651 118.700 -0.037 0.000 2.446 306 N HA 0.108 4.844 4.740 -0.007 0.000 0.179 306 N C 0.926 176.388 175.510 -0.079 0.000 1.054 306 N CA 1.069 54.107 53.050 -0.020 0.000 0.905 306 N CB 0.349 38.849 38.487 0.022 0.000 0.973 306 N HN 1.196 nan 8.380 nan 0.000 0.448 307 V N -0.375 119.449 119.914 -0.150 0.000 2.495 307 V HA 0.631 4.747 4.120 -0.007 0.000 0.298 307 V C -0.973 174.935 176.094 -0.311 0.000 1.031 307 V CA -0.911 61.198 62.300 -0.319 0.000 0.871 307 V CB 1.695 33.250 31.823 -0.447 0.000 0.988 307 V HN 0.083 nan 8.190 nan 0.000 0.432 308 R N 3.625 123.905 120.500 -0.366 0.000 2.673 308 R HA 0.815 5.151 4.340 -0.007 0.000 0.281 308 R C -0.391 175.741 176.300 -0.280 0.000 0.991 308 R CA -0.224 55.694 56.100 -0.302 0.000 0.896 308 R CB 2.515 32.608 30.300 -0.345 0.000 1.201 308 R HN 1.080 nan 8.270 nan 0.000 0.457 309 G N 1.073 109.747 108.800 -0.211 0.000 2.660 309 G HA2 0.636 4.591 3.960 -0.007 0.000 0.294 309 G HA3 0.636 4.591 3.960 -0.007 0.000 0.294 309 G C -1.693 173.117 174.900 -0.151 0.000 1.369 309 G CA -0.582 44.404 45.100 -0.190 0.000 0.912 309 G HN 0.436 nan 8.290 nan 0.000 0.479 310 R N -0.158 120.242 120.500 -0.167 0.000 2.604 310 R HA 0.711 5.047 4.340 -0.007 0.000 0.281 310 R C -1.097 175.083 176.300 -0.200 0.000 1.020 310 R CA -0.522 55.490 56.100 -0.147 0.000 0.899 310 R CB 2.017 32.263 30.300 -0.091 0.000 1.205 310 R HN 0.919 nan 8.270 nan 0.000 0.450 311 A N 3.141 125.889 122.820 -0.120 0.000 2.393 311 A HA 0.668 4.984 4.320 -0.007 0.000 0.306 311 A C -1.388 176.197 177.584 0.001 0.000 1.050 311 A CA -0.631 51.357 52.037 -0.082 0.000 0.724 311 A CB 1.866 20.835 19.000 -0.052 0.000 1.248 311 A HN 0.662 nan 8.150 nan 0.000 0.424 312 V N 0.323 120.291 119.914 0.090 0.000 2.808 312 V HA 0.952 5.068 4.120 -0.007 0.000 0.308 312 V C -0.548 175.631 176.094 0.141 0.000 1.099 312 V CA 0.074 62.437 62.300 0.104 0.000 0.920 312 V CB 1.475 33.372 31.823 0.122 0.000 1.014 312 V HN 2.149 nan 8.190 nan 0.000 0.425 313 A N 4.381 127.259 122.820 0.097 0.000 2.393 313 A HA 1.074 5.390 4.320 -0.007 0.000 0.306 313 A C -0.274 177.334 177.584 0.041 0.000 1.050 313 A CA -0.179 51.907 52.037 0.082 0.000 0.724 313 A CB 1.812 20.919 19.000 0.179 0.000 1.248 313 A HN 2.556 nan 8.150 nan 0.000 0.424 314 A N 1.040 123.853 122.820 -0.011 0.000 2.488 314 A HA 0.731 5.047 4.320 -0.007 0.000 0.298 314 A C -1.738 175.894 177.584 0.081 0.000 1.044 314 A CA -0.371 51.693 52.037 0.046 0.000 0.693 314 A CB 1.153 20.169 19.000 0.028 0.000 1.272 314 A HN 1.767 nan 8.150 nan 0.000 0.402 315 Y N 0.957 121.254 120.300 -0.005 0.000 2.470 315 Y HA 0.671 5.215 4.550 -0.010 0.000 0.341 315 Y C -0.706 175.230 175.900 0.060 0.000 1.021 315 Y CA -0.404 57.703 58.100 0.012 0.000 1.025 315 Y CB 2.058 40.533 38.460 0.026 0.000 1.266 315 Y HN 0.840 nan 8.280 nan 0.000 0.448 316 Q N 4.544 123.985 119.800 -0.598 0.000 2.271 316 Q HA 0.400 4.736 4.340 -0.007 0.000 0.268 316 Q C -2.405 173.275 176.000 -0.533 0.000 1.021 316 Q CA -0.712 54.853 55.803 -0.397 0.000 0.802 316 Q CB 1.792 30.449 28.738 -0.136 0.000 1.282 316 Q HN 0.708 nan 8.270 nan 0.000 0.431 317 D N 3.075 123.287 120.400 -0.314 0.000 2.549 317 D HA 0.385 5.021 4.640 -0.007 0.000 0.251 317 D C -1.745 174.620 176.300 0.108 0.000 1.153 317 D CA -0.395 53.535 54.000 -0.117 0.000 0.861 317 D CB 0.946 41.730 40.800 -0.026 0.000 1.207 317 D HN 0.538 nan 8.370 nan 0.000 0.543 318 K N 2.096 122.569 120.400 0.121 0.000 2.464 318 K HA 0.511 4.827 4.320 -0.007 0.000 0.253 318 K C -0.352 176.429 176.600 0.301 0.000 0.933 318 K CA -0.780 55.627 56.287 0.199 0.000 0.801 318 K CB 2.033 34.626 32.500 0.154 0.000 1.271 318 K HN 0.332 nan 8.250 nan 0.000 0.430 319 H N 0.251 119.396 119.070 0.126 0.000 2.839 319 H HA 0.461 5.013 4.556 -0.005 0.000 0.211 319 H C -0.326 175.122 175.328 0.200 0.000 1.535 319 H CA -0.892 55.227 56.048 0.120 0.000 1.621 319 H CB 1.349 31.192 29.762 0.135 0.000 1.522 319 H HN 0.621 nan 8.280 nan 0.000 0.873 320 S N -0.899 114.972 115.700 0.285 0.000 2.595 320 S HA 0.048 4.514 4.470 -0.007 0.000 0.270 320 S C 0.180 174.395 174.600 -0.642 0.000 1.145 320 S CA -0.575 57.597 58.200 -0.047 0.000 0.825 320 S CB 0.244 63.386 63.200 -0.096 0.000 1.107 320 S HN 0.546 nan 8.310 nan 0.000 0.461 321 F N 1.961 120.974 119.950 -1.561 0.000 2.269 321 F HA 0.311 4.835 4.527 -0.005 0.000 0.301 321 F C 0.866 176.306 175.800 -0.601 0.000 1.082 321 F CA 0.491 57.589 58.000 -1.504 0.000 1.360 321 F CB -0.442 37.641 39.000 -1.528 0.000 1.041 321 F HN 0.391 nan 8.300 nan 0.000 0.512 322 M N 1.849 120.636 119.600 -1.354 0.000 2.238 322 M HA 0.045 4.521 4.480 -0.007 0.000 0.347 322 M C -0.101 175.922 176.300 -0.462 0.000 1.173 322 M CA -0.084 54.700 55.300 -0.861 0.000 1.147 322 M CB 0.378 32.437 32.600 -0.901 0.000 1.547 322 M HN 0.078 nan 8.290 nan 0.000 0.455 323 D N 1.949 122.134 120.400 -0.358 0.000 2.382 323 D HA -0.045 4.591 4.640 -0.007 0.000 0.240 323 D C 0.658 176.684 176.300 -0.457 0.000 1.146 323 D CA 0.585 54.439 54.000 -0.243 0.000 0.897 323 D CB 0.489 41.230 40.800 -0.100 0.000 1.197 323 D HN 0.774 nan 8.370 nan 0.000 0.432 324 H N 1.132 120.122 119.070 -0.133 0.000 2.635 324 H HA -0.315 4.236 4.556 -0.008 0.000 0.314 324 H C -1.286 173.983 175.328 -0.098 0.000 1.071 324 H CA 0.607 56.569 56.048 -0.144 0.000 1.144 324 H CB -2.641 27.001 29.762 -0.201 0.000 1.405 324 H HN 0.421 nan 8.280 nan 0.000 0.398 325 Y N 1.756 121.849 120.300 -0.346 0.000 2.331 325 Y HA 0.445 4.992 4.550 -0.006 0.000 0.338 325 Y C 0.056 175.822 175.900 -0.222 0.000 0.976 325 Y CA -0.552 57.385 58.100 -0.271 0.000 1.137 325 Y CB 1.119 39.394 38.460 -0.309 0.000 1.172 325 Y HN 0.543 nan 8.280 nan 0.000 0.478 326 E N 5.085 124.820 120.200 -0.775 0.000 2.369 326 E HA 0.668 5.013 4.350 -0.007 0.000 0.270 326 E C -1.599 174.577 176.600 -0.705 0.000 0.909 326 E CA -1.452 54.565 56.400 -0.638 0.000 0.775 326 E CB 2.484 31.851 29.700 -0.555 0.000 1.270 326 E HN 0.613 nan 8.360 nan 0.000 0.445 327 R N 1.185 121.467 120.500 -0.362 0.000 2.510 327 R HA 0.287 4.623 4.340 -0.007 0.000 0.287 327 R C -1.372 174.875 176.300 -0.087 0.000 1.084 327 R CA -0.659 55.310 56.100 -0.219 0.000 0.934 327 R CB 1.372 31.587 30.300 -0.141 0.000 1.201 327 R HN 0.530 nan 8.270 nan 0.000 0.431 328 K N 2.797 123.166 120.400 -0.051 0.000 2.234 328 K HA 0.232 4.547 4.320 -0.007 0.000 0.277 328 K C -0.407 176.176 176.600 -0.027 0.000 1.038 328 K CA -0.503 55.756 56.287 -0.047 0.000 0.888 328 K CB 1.904 34.454 32.500 0.083 0.000 1.091 328 K HN 0.620 nan 8.250 nan 0.000 0.467 329 T N -0.797 113.698 114.554 -0.099 0.000 2.885 329 T HA 0.489 4.835 4.350 -0.007 0.000 0.285 329 T C -0.440 174.271 174.700 0.019 0.000 1.019 329 T CA -0.608 61.475 62.100 -0.029 0.000 1.010 329 T CB 1.379 70.227 68.868 -0.034 0.000 1.022 329 T HN 0.299 nan 8.240 nan 0.000 0.466 330 S N 1.663 117.408 115.700 0.076 0.000 2.557 330 S HA 0.714 5.179 4.470 -0.007 0.000 0.291 330 S C -0.818 173.744 174.600 -0.063 0.000 1.116 330 S CA -0.766 57.477 58.200 0.072 0.000 0.992 330 S CB 1.523 64.832 63.200 0.182 0.000 1.028 330 S HN 1.188 nan 8.310 nan 0.000 0.484 331 V N 3.377 123.161 119.914 -0.217 0.000 2.789 331 V HA 0.831 4.947 4.120 -0.007 0.000 0.311 331 V C -2.274 173.586 176.094 -0.390 0.000 1.073 331 V CA -0.453 61.744 62.300 -0.171 0.000 0.921 331 V CB 1.385 33.172 31.823 -0.061 0.000 1.009 331 V HN 0.845 nan 8.190 nan 0.000 0.426 332 Y N 5.047 125.515 120.300 0.281 0.000 2.545 332 Y HA 0.819 5.364 4.550 -0.009 0.000 0.348 332 Y C -0.898 175.167 175.900 0.276 0.000 1.002 332 Y CA -0.873 57.355 58.100 0.213 0.000 1.039 332 Y CB 2.225 40.766 38.460 0.134 0.000 1.271 332 Y HN 0.837 nan 8.280 nan 0.000 0.467 333 Y N 0.372 120.800 120.300 0.212 0.000 2.436 333 Y HA 0.695 5.240 4.550 -0.008 0.000 0.327 333 Y C -1.071 174.881 175.900 0.087 0.000 1.138 333 Y CA -1.268 56.909 58.100 0.129 0.000 1.042 333 Y CB 1.842 40.336 38.460 0.057 0.000 1.302 333 Y HN 0.747 nan 8.280 nan 0.000 0.439 334 G N 5.481 114.071 108.800 -0.350 0.000 2.591 334 G HA2 0.654 4.610 3.960 -0.007 0.000 0.306 334 G HA3 0.654 4.610 3.960 -0.007 0.000 0.306 334 G C -2.213 172.344 174.900 -0.572 0.000 1.334 334 G CA -0.856 43.995 45.100 -0.415 0.000 0.981 334 G HN 0.862 nan 8.290 nan 0.000 0.491 335 I N 1.249 121.520 120.570 -0.498 0.000 2.656 335 I HA 0.629 4.794 4.170 -0.007 0.000 0.292 335 I C -1.546 174.446 176.117 -0.207 0.000 1.144 335 I CA -1.141 59.969 61.300 -0.317 0.000 1.038 335 I CB 1.910 39.783 38.000 -0.211 0.000 1.244 335 I HN 0.350 nan 8.210 nan 0.000 0.420 336 L N 6.599 127.735 121.223 -0.145 0.000 2.365 336 L HA 0.581 4.917 4.340 -0.007 0.000 0.273 336 L C -0.767 176.026 176.870 -0.128 0.000 1.000 336 L CA -0.621 54.092 54.840 -0.212 0.000 0.819 336 L CB 2.034 43.935 42.059 -0.262 0.000 1.284 336 L HN 0.545 nan 8.230 nan 0.000 0.418 337 E N 2.477 122.535 120.200 -0.237 0.000 2.158 337 E HA 0.498 4.844 4.350 -0.007 0.000 0.271 337 E C -1.593 174.875 176.600 -0.221 0.000 0.911 337 E CA -0.543 55.809 56.400 -0.079 0.000 0.767 337 E CB 1.814 31.485 29.700 -0.048 0.000 1.120 337 E HN 0.217 nan 8.360 nan 0.000 0.405 338 F N 1.659 121.600 119.950 -0.015 0.000 2.444 338 F HA 0.263 4.786 4.527 -0.008 0.000 0.342 338 F C 0.212 176.015 175.800 0.005 0.000 1.121 338 F CA -1.157 56.835 58.000 -0.013 0.000 0.997 338 F CB 1.107 40.099 39.000 -0.014 0.000 1.130 338 F HN 0.210 nan 8.300 nan 0.000 0.454 339 D N 4.650 125.146 120.400 0.160 0.000 2.393 339 D HA 0.216 4.852 4.640 -0.007 0.000 0.232 339 D C 1.271 177.640 176.300 0.114 0.000 1.192 339 D CA 0.116 54.187 54.000 0.118 0.000 0.882 339 D CB 1.262 42.113 40.800 0.085 0.000 1.038 339 D HN 0.510 nan 8.370 nan 0.000 0.499 340 L N 2.355 123.640 121.223 0.102 0.000 2.093 340 L HA -0.148 4.188 4.340 -0.007 0.000 0.208 340 L C 0.709 177.615 176.870 0.060 0.000 1.085 340 L CA 1.029 55.912 54.840 0.072 0.000 0.755 340 L CB -0.384 41.705 42.059 0.051 0.000 0.904 340 L HN 0.405 nan 8.230 nan 0.000 0.435 341 N N -4.431 114.307 118.700 0.062 0.000 3.179 341 N HA 0.238 4.974 4.740 -0.007 0.000 0.250 341 N C -2.471 173.067 175.510 0.047 0.000 1.507 341 N CA -1.442 51.640 53.050 0.053 0.000 0.883 341 N CB 0.232 38.749 38.487 0.050 0.000 1.435 341 N HN -0.432 nan 8.380 nan 0.000 0.532 342 P HA -0.167 nan 4.420 nan 0.000 0.219 342 P C -0.562 176.743 177.300 0.008 0.000 1.151 342 P CA 2.102 65.220 63.100 0.031 0.000 0.850 342 P CB -0.148 31.569 31.700 0.028 0.000 0.784 343 D N -4.362 116.024 120.400 -0.023 0.000 2.650 343 D HA 0.117 4.752 4.640 -0.007 0.000 0.265 343 D C -0.677 175.537 176.300 -0.144 0.000 1.339 343 D CA -0.287 53.642 54.000 -0.118 0.000 0.816 343 D CB -0.367 40.297 40.800 -0.227 0.000 1.091 343 D HN -0.117 nan 8.370 nan 0.000 0.483 344 T N 0.526 115.088 114.554 0.012 0.000 3.031 344 T HA 0.384 4.729 4.350 -0.007 0.000 0.305 344 T C -0.965 173.783 174.700 0.079 0.000 0.985 344 T CA -0.548 61.606 62.100 0.089 0.000 1.008 344 T CB 1.548 70.522 68.868 0.176 0.000 1.005 344 T HN 0.142 nan 8.240 nan 0.000 0.444 345 M N 4.113 123.762 119.600 0.082 0.000 2.383 345 M HA 0.682 5.158 4.480 -0.007 0.000 0.325 345 M C -1.756 174.612 176.300 0.115 0.000 1.092 345 M CA -1.233 54.129 55.300 0.104 0.000 0.961 345 M CB 1.649 34.310 32.600 0.103 0.000 1.672 345 M HN 0.582 nan 8.290 nan 0.000 0.438 346 L N 4.253 125.563 121.223 0.145 0.000 2.307 346 L HA 0.642 4.978 4.340 -0.007 0.000 0.284 346 L C -1.129 175.880 176.870 0.231 0.000 1.023 346 L CA 0.344 55.266 54.840 0.138 0.000 0.810 346 L CB 2.063 44.150 42.059 0.046 0.000 1.231 346 L HN 0.677 nan 8.230 nan 0.000 0.423 347 T N 5.024 119.694 114.554 0.194 0.000 2.809 347 T HA 0.585 4.930 4.350 -0.007 0.000 0.284 347 T C -0.837 173.948 174.700 0.141 0.000 0.992 347 T CA -0.398 61.830 62.100 0.213 0.000 0.957 347 T CB 1.326 70.338 68.868 0.239 0.000 0.942 347 T HN 0.603 nan 8.240 nan 0.000 0.439 348 V N 1.118 121.092 119.914 0.100 0.000 2.555 348 V HA 1.072 5.188 4.120 -0.007 0.000 0.302 348 V C -0.041 175.849 176.094 -0.339 0.000 1.038 348 V CA -0.452 61.785 62.300 -0.106 0.000 0.887 348 V CB 1.369 33.166 31.823 -0.044 0.000 0.991 348 V HN 0.984 nan 8.190 nan 0.000 0.434 349 G N 2.461 110.726 108.800 -0.891 0.000 2.660 349 G HA2 0.936 4.892 3.960 -0.007 0.000 0.294 349 G HA3 0.936 4.892 3.960 -0.007 0.000 0.294 349 G C -1.080 173.343 174.900 -0.795 0.000 1.369 349 G CA -0.396 44.082 45.100 -1.036 0.000 0.912 349 G HN 1.685 nan 8.290 nan 0.000 0.479 350 A N 0.697 123.381 122.820 -0.227 0.000 2.449 350 A HA 0.851 5.167 4.320 -0.007 0.000 0.302 350 A C -1.237 176.558 177.584 0.352 0.000 1.048 350 A CA -0.533 51.554 52.037 0.085 0.000 0.708 350 A CB 2.128 21.156 19.000 0.046 0.000 1.274 350 A HN 1.061 nan 8.150 nan 0.000 0.410 351 D N -0.716 119.936 120.400 0.420 0.000 2.523 351 D HA 0.662 5.298 4.640 -0.007 0.000 0.236 351 D C -1.155 175.373 176.300 0.380 0.000 1.094 351 D CA -0.527 53.727 54.000 0.423 0.000 0.942 351 D CB 1.270 42.267 40.800 0.328 0.000 1.447 351 D HN 0.631 nan 8.370 nan 0.000 0.479 352 Y N -0.351 120.070 120.300 0.202 0.000 2.390 352 Y HA 0.393 4.937 4.550 -0.010 0.000 0.324 352 Y C -1.990 173.994 175.900 0.141 0.000 1.151 352 Y CA -0.480 57.742 58.100 0.203 0.000 1.053 352 Y CB 1.734 40.373 38.460 0.299 0.000 1.277 352 Y HN 0.627 nan 8.280 nan 0.000 0.432 353 Q N 4.682 124.212 119.800 -0.450 0.000 2.289 353 Q HA 0.380 4.716 4.340 -0.007 0.000 0.270 353 Q C -2.290 173.436 176.000 -0.457 0.000 1.038 353 Q CA -0.805 54.802 55.803 -0.327 0.000 0.812 353 Q CB 1.939 30.596 28.738 -0.134 0.000 1.300 353 Q HN 0.723 nan 8.270 nan 0.000 0.427 354 D N 2.317 122.556 120.400 -0.269 0.000 2.505 354 D HA 0.367 5.003 4.640 -0.007 0.000 0.249 354 D C -1.327 174.974 176.300 0.001 0.000 1.082 354 D CA -0.329 53.615 54.000 -0.094 0.000 0.839 354 D CB 1.169 41.989 40.800 0.033 0.000 1.317 354 D HN 0.518 nan 8.370 nan 0.000 0.497 355 N N 3.103 121.819 118.700 0.027 0.000 2.442 355 N HA 0.242 4.977 4.740 -0.007 0.000 0.274 355 N C -1.527 174.020 175.510 0.062 0.000 1.002 355 N CA -0.550 52.511 53.050 0.019 0.000 0.910 355 N CB 1.896 40.366 38.487 -0.029 0.000 1.244 355 N HN 0.360 nan 8.380 nan 0.000 0.492 356 D N 2.705 123.140 120.400 0.058 0.000 2.346 356 D HA 0.326 4.962 4.640 -0.007 0.000 0.255 356 D C -2.703 173.618 176.300 0.034 0.000 1.276 356 D CA -1.508 52.542 54.000 0.084 0.000 0.941 356 D CB 1.928 42.784 40.800 0.094 0.000 1.199 356 D HN 0.207 nan 8.370 nan 0.000 0.537 357 P HA 0.568 nan 4.420 nan 0.000 0.287 357 P C -0.972 176.303 177.300 -0.041 0.000 1.292 357 P CA -0.859 62.190 63.100 -0.085 0.000 0.879 357 P CB 1.874 33.586 31.700 0.020 0.000 1.214 358 K N -0.846 119.445 120.400 -0.182 0.000 2.426 358 K HA 0.610 4.926 4.320 -0.007 0.000 0.251 358 K C 0.161 176.733 176.600 -0.048 0.000 0.941 358 K CA 0.043 56.298 56.287 -0.055 0.000 0.808 358 K CB 1.033 33.491 32.500 -0.069 0.000 1.265 358 K HN 0.722 nan 8.250 nan 0.000 0.432 359 G N 1.154 110.003 108.800 0.082 0.000 2.225 359 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.264 359 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.264 359 G C -0.251 174.815 174.900 0.276 0.000 1.060 359 G CA 0.368 45.567 45.100 0.165 0.000 0.833 359 G HN 0.436 nan 8.290 nan 0.000 0.498 360 S N -0.150 115.717 115.700 0.278 0.000 2.562 360 S HA 0.541 5.006 4.470 -0.007 0.000 0.281 360 S C 1.123 175.868 174.600 0.241 0.000 1.333 360 S CA 0.309 58.706 58.200 0.328 0.000 1.052 360 S CB 1.313 64.730 63.200 0.360 0.000 0.884 360 S HN 1.242 nan 8.310 nan 0.000 0.506 361 G N 0.557 109.488 108.800 0.219 0.000 2.477 361 G HA2 0.374 4.329 3.960 -0.007 0.000 0.304 361 G HA3 0.374 4.329 3.960 -0.007 0.000 0.304 361 G C -0.003 175.085 174.900 0.314 0.000 1.175 361 G CA -0.709 44.536 45.100 0.242 0.000 0.907 361 G HN 0.905 nan 8.290 nan 0.000 0.509 362 W N 0.700 122.070 121.300 0.117 0.000 2.539 362 W HA 0.198 4.851 4.660 -0.012 0.000 0.299 362 W C 1.331 177.920 176.519 0.117 0.000 1.165 362 W CA 1.216 58.600 57.345 0.066 0.000 1.400 362 W CB 0.443 29.904 29.460 0.001 0.000 1.123 362 W HN 0.605 nan 8.180 nan 0.000 0.533 363 S N 0.587 116.629 115.700 0.570 0.000 2.620 363 S HA 0.607 5.073 4.470 -0.007 0.000 0.244 363 S C -0.282 174.549 174.600 0.384 0.000 1.192 363 S CA -0.204 58.332 58.200 0.559 0.000 1.148 363 S CB 0.611 64.044 63.200 0.389 0.000 1.106 363 S HN 0.916 nan 8.310 nan 0.000 0.474 364 G N 2.606 111.614 108.800 0.346 0.000 2.860 364 G HA2 -0.164 3.792 3.960 -0.007 0.000 0.553 364 G HA3 -0.164 3.792 3.960 -0.007 0.000 0.553 364 G C 0.484 175.476 174.900 0.153 0.000 1.439 364 G CA -0.269 44.933 45.100 0.171 0.000 0.879 364 G HN 1.194 nan 8.290 nan 0.000 0.545 365 S N -0.473 115.312 115.700 0.141 0.000 2.458 365 S HA 0.435 4.900 4.470 -0.007 0.000 0.223 365 S C 0.390 175.336 174.600 0.576 0.000 1.019 365 S CA 1.769 60.171 58.200 0.337 0.000 0.937 365 S CB -0.181 63.287 63.200 0.447 0.000 0.788 365 S HN 1.465 nan 8.310 nan 0.000 0.511 366 F N -0.666 119.422 119.950 0.230 0.000 2.678 366 F HA 0.639 5.161 4.527 -0.008 0.000 0.308 366 F C -3.498 172.342 175.800 0.067 0.000 1.118 366 F CA -2.875 55.246 58.000 0.202 0.000 0.959 366 F CB 0.577 39.604 39.000 0.045 0.000 1.305 366 F HN -0.310 nan 8.300 nan 0.000 0.443 367 P HA 0.242 nan 4.420 nan 0.000 0.276 367 P C 0.585 177.823 177.300 -0.104 0.000 1.230 367 P CA -0.264 62.823 63.100 -0.021 0.000 0.776 367 P CB 1.686 33.427 31.700 0.067 0.000 0.888 368 L N 1.667 122.647 121.223 -0.403 0.000 2.017 368 L HA -0.090 4.245 4.340 -0.007 0.000 0.208 368 L C 0.809 177.342 176.870 -0.562 0.000 1.073 368 L CA 1.666 56.116 54.840 -0.650 0.000 0.745 368 L CB -0.479 40.846 42.059 -1.223 0.000 0.894 368 L HN 0.288 nan 8.230 nan 0.000 0.432 369 F N -0.261 119.650 119.950 -0.067 0.000 2.480 369 F HA 0.257 4.779 4.527 -0.007 0.000 0.329 369 F C 0.398 176.114 175.800 -0.140 0.000 1.091 369 F CA -2.045 55.913 58.000 -0.071 0.000 0.972 369 F CB 0.703 39.641 39.000 -0.103 0.000 1.150 369 F HN -0.037 nan 8.300 nan 0.000 0.467 370 D N -0.238 120.192 120.400 0.050 0.000 2.414 370 D HA 0.071 4.707 4.640 -0.007 0.000 0.259 370 D C 1.343 177.557 176.300 -0.143 0.000 1.269 370 D CA 0.051 53.991 54.000 -0.099 0.000 1.028 370 D CB 0.154 40.895 40.800 -0.098 0.000 1.093 370 D HN 0.455 nan 8.370 nan 0.000 0.545 371 S N -0.636 114.950 115.700 -0.190 0.000 2.383 371 S HA -0.280 4.186 4.470 -0.007 0.000 0.229 371 S C 1.361 175.846 174.600 -0.192 0.000 1.030 371 S CA 1.517 59.555 58.200 -0.269 0.000 1.002 371 S CB -0.845 62.238 63.200 -0.195 0.000 0.829 371 S HN 0.717 nan 8.310 nan 0.000 0.467 372 Q N 0.103 119.830 119.800 -0.121 0.000 2.201 372 Q HA 0.558 4.894 4.340 -0.007 0.000 0.217 372 Q C 1.138 177.074 176.000 -0.107 0.000 0.860 372 Q CA 0.127 55.866 55.803 -0.106 0.000 0.984 372 Q CB 0.055 28.751 28.738 -0.070 0.000 1.095 372 Q HN 0.642 nan 8.270 nan 0.000 0.477 373 G N 0.856 109.587 108.800 -0.114 0.000 2.194 373 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.236 373 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.236 373 G C -0.216 174.679 174.900 -0.009 0.000 0.987 373 G CA -0.156 44.852 45.100 -0.154 0.000 0.635 373 G HN 0.392 nan 8.290 nan 0.000 0.520 374 N N 0.451 119.191 118.700 0.067 0.000 2.467 374 N HA 0.449 5.185 4.740 -0.007 0.000 0.262 374 N C 0.532 176.201 175.510 0.267 0.000 1.234 374 N CA -0.233 52.897 53.050 0.134 0.000 0.952 374 N CB 0.440 38.966 38.487 0.064 0.000 1.158 374 N HN 0.292 nan 8.380 nan 0.000 0.463 375 R N 1.038 121.686 120.500 0.247 0.000 2.489 375 R HA 0.102 4.437 4.340 -0.007 0.000 0.287 375 R C -0.009 176.361 176.300 0.117 0.000 1.053 375 R CA -0.105 56.105 56.100 0.183 0.000 1.036 375 R CB 0.045 30.444 30.300 0.165 0.000 0.966 375 R HN 0.403 nan 8.270 nan 0.000 0.432 376 N N 1.757 120.513 118.700 0.094 0.000 2.497 376 N HA -0.021 4.715 4.740 -0.007 0.000 0.268 376 N C -0.920 174.640 175.510 0.084 0.000 1.171 376 N CA 0.261 53.360 53.050 0.082 0.000 0.948 376 N CB 0.911 39.465 38.487 0.111 0.000 1.069 376 N HN 0.425 nan 8.380 nan 0.000 0.460 377 D N 2.063 122.484 120.400 0.034 0.000 2.460 377 D HA 0.289 4.925 4.640 -0.007 0.000 0.232 377 D C -0.831 175.429 176.300 -0.066 0.000 1.079 377 D CA -0.521 53.492 54.000 0.021 0.000 0.864 377 D CB 0.505 41.345 40.800 0.066 0.000 1.048 377 D HN 0.216 nan 8.370 nan 0.000 0.523 378 V N 0.744 120.523 119.914 -0.225 0.000 2.864 378 V HA 0.695 4.811 4.120 -0.007 0.000 0.314 378 V C 0.522 176.544 176.094 -0.120 0.000 1.073 378 V CA -0.859 61.286 62.300 -0.259 0.000 0.956 378 V CB 1.624 33.043 31.823 -0.674 0.000 1.023 378 V HN 0.355 nan 8.190 nan 0.000 0.435 379 S N 1.556 117.236 115.700 -0.033 0.000 2.563 379 S HA 0.179 4.645 4.470 -0.007 0.000 0.269 379 S C 1.240 175.772 174.600 -0.112 0.000 1.364 379 S CA -0.084 58.086 58.200 -0.050 0.000 1.010 379 S CB 0.244 63.453 63.200 0.015 0.000 0.877 379 S HN 0.826 nan 8.310 nan 0.000 0.549 380 R N 0.852 121.166 120.500 -0.311 0.000 2.235 380 R HA -0.047 4.289 4.340 -0.007 0.000 0.213 380 R C 2.148 178.504 176.300 0.092 0.000 1.059 380 R CA 1.093 56.928 56.100 -0.442 0.000 0.997 380 R CB -0.260 29.654 30.300 -0.644 0.000 0.884 380 R HN 0.729 nan 8.270 nan 0.000 0.462 381 S N -0.110 115.624 115.700 0.056 0.000 2.561 381 S HA -0.027 4.439 4.470 -0.007 0.000 0.225 381 S C 0.480 175.085 174.600 0.008 0.000 0.977 381 S CA -0.281 57.921 58.200 0.004 0.000 0.926 381 S CB -0.276 62.918 63.200 -0.010 0.000 0.769 381 S HN 0.151 nan 8.310 nan 0.000 0.533 382 F N 3.596 123.541 119.950 -0.009 0.000 2.578 382 F HA 0.417 4.941 4.527 -0.005 0.000 0.376 382 F C 0.310 176.159 175.800 0.082 0.000 1.085 382 F CA -0.051 57.971 58.000 0.037 0.000 1.260 382 F CB 0.385 39.384 39.000 -0.001 0.000 1.095 382 F HN 0.176 nan 8.300 nan 0.000 0.573 383 N N 4.365 122.862 118.700 -0.340 0.000 2.581 383 N HA 0.122 4.858 4.740 -0.007 0.000 0.279 383 N C -0.140 175.410 175.510 0.067 0.000 1.124 383 N CA -0.723 52.255 53.050 -0.120 0.000 0.833 383 N CB 0.349 38.568 38.487 -0.446 0.000 1.338 383 N HN 0.546 nan 8.380 nan 0.000 0.533 384 N N 1.466 120.316 118.700 0.251 0.000 2.550 384 N HA 0.014 4.750 4.740 -0.007 0.000 0.186 384 N C 0.778 176.514 175.510 0.378 0.000 1.110 384 N CA 0.187 53.380 53.050 0.239 0.000 0.912 384 N CB -0.407 38.245 38.487 0.276 0.000 0.968 384 N HN 0.477 nan 8.380 nan 0.000 0.448 385 G N -0.278 108.743 108.800 0.368 0.000 2.414 385 G HA2 0.395 4.351 3.960 -0.007 0.000 0.236 385 G HA3 0.395 4.351 3.960 -0.007 0.000 0.236 385 G C 0.029 175.190 174.900 0.435 0.000 1.293 385 G CA 0.098 45.387 45.100 0.316 0.000 0.869 385 G HN 0.534 nan 8.290 nan 0.000 0.556 386 A N 2.204 125.070 122.820 0.076 0.000 2.386 386 A HA 0.377 4.692 4.320 -0.007 0.000 0.248 386 A C 1.560 178.909 177.584 -0.392 0.000 1.082 386 A CA -0.116 51.741 52.037 -0.300 0.000 0.789 386 A CB 0.516 18.927 19.000 -0.983 0.000 1.025 386 A HN 0.792 nan 8.150 nan 0.000 0.490 387 K N 0.756 120.889 120.400 -0.445 0.000 2.044 387 K HA -0.163 4.152 4.320 -0.007 0.000 0.210 387 K C 1.531 178.095 176.600 -0.060 0.000 1.049 387 K CA 2.358 58.529 56.287 -0.194 0.000 0.927 387 K CB -0.189 32.211 32.500 -0.166 0.000 0.713 387 K HN 0.977 nan 8.250 nan 0.000 0.443 388 W N 0.455 121.809 121.300 0.091 0.000 3.047 388 W HA 0.206 4.881 4.660 0.026 0.000 0.250 388 W C 0.349 176.971 176.519 0.172 0.000 1.314 388 W CA -0.423 56.992 57.345 0.117 0.000 1.540 388 W CB -0.658 28.869 29.460 0.111 0.000 1.127 388 W HN -0.140 nan 8.180 nan 0.000 0.679 389 S N 2.122 117.756 115.700 -0.109 0.000 2.537 389 S HA 0.202 4.667 4.470 -0.007 0.000 0.286 389 S C -0.125 174.607 174.600 0.220 0.000 1.299 389 S CA 0.305 58.532 58.200 0.045 0.000 1.067 389 S CB 0.635 63.736 63.200 -0.165 0.000 0.864 389 S HN 0.214 nan 8.310 nan 0.000 0.494 390 S N 5.385 121.265 115.700 0.301 0.000 2.649 390 S HA 0.392 4.858 4.470 -0.007 0.000 0.274 390 S C -1.586 173.234 174.600 0.365 0.000 1.176 390 S CA -0.626 57.754 58.200 0.301 0.000 0.988 390 S CB 0.629 64.004 63.200 0.292 0.000 1.071 390 S HN 0.825 nan 8.310 nan 0.000 0.478 391 W N 6.708 128.101 121.300 0.154 0.000 1.928 391 W HA 0.403 5.057 4.660 -0.010 0.000 0.341 391 W C -0.040 176.567 176.519 0.147 0.000 0.789 391 W CA -1.405 56.018 57.345 0.129 0.000 1.680 391 W CB -0.222 29.280 29.460 0.071 0.000 1.882 391 W HN 0.815 nan 8.180 nan 0.000 0.315 392 E N 2.068 122.556 120.200 0.481 0.000 2.316 392 E HA 0.249 4.594 4.350 -0.007 0.000 0.275 392 E C -0.882 175.937 176.600 0.364 0.000 1.029 392 E CA 0.226 56.830 56.400 0.340 0.000 0.871 392 E CB 1.040 30.929 29.700 0.314 0.000 1.022 392 E HN 0.430 nan 8.360 nan 0.000 0.418 393 Q N 2.607 122.517 119.800 0.182 0.000 2.347 393 Q HA 0.417 4.753 4.340 -0.007 0.000 0.271 393 Q C -1.435 174.638 176.000 0.121 0.000 1.064 393 Q CA -1.077 54.794 55.803 0.114 0.000 0.800 393 Q CB 1.831 30.487 28.738 -0.136 0.000 1.304 393 Q HN 0.760 nan 8.270 nan 0.000 0.438 394 Y N -1.668 118.628 120.300 -0.007 0.000 2.581 394 Y HA 0.880 5.425 4.550 -0.007 0.000 0.345 394 Y C -0.962 174.866 175.900 -0.120 0.000 1.036 394 Y CA -1.023 57.014 58.100 -0.106 0.000 1.042 394 Y CB 1.842 40.239 38.460 -0.104 0.000 1.289 394 Y HN 0.509 nan 8.280 nan 0.000 0.471 395 T N 0.610 115.117 114.554 -0.079 0.000 2.952 395 T HA 0.769 5.115 4.350 -0.007 0.000 0.305 395 T C -1.265 173.417 174.700 -0.030 0.000 1.064 395 T CA -1.130 60.898 62.100 -0.121 0.000 1.008 395 T CB 1.825 70.590 68.868 -0.172 0.000 1.078 395 T HN 1.123 nan 8.240 nan 0.000 0.459 396 R N 0.473 121.011 120.500 0.063 0.000 2.673 396 R HA 0.801 5.137 4.340 -0.007 0.000 0.281 396 R C -1.410 174.965 176.300 0.127 0.000 0.991 396 R CA -0.889 55.309 56.100 0.164 0.000 0.896 396 R CB 1.731 32.241 30.300 0.350 0.000 1.201 396 R HN 0.572 nan 8.270 nan 0.000 0.457 397 T N 1.301 115.968 114.554 0.187 0.000 2.863 397 T HA 0.481 4.827 4.350 -0.007 0.000 0.285 397 T C -0.692 174.196 174.700 0.313 0.000 1.009 397 T CA -0.744 61.497 62.100 0.234 0.000 0.989 397 T CB 2.026 71.054 68.868 0.267 0.000 1.004 397 T HN 0.345 nan 8.240 nan 0.000 0.455 398 V N 4.050 124.151 119.914 0.312 0.000 2.487 398 V HA 0.787 4.902 4.120 -0.007 0.000 0.298 398 V C -0.944 175.336 176.094 0.310 0.000 1.028 398 V CA -0.923 61.513 62.300 0.227 0.000 0.860 398 V CB 0.888 32.824 31.823 0.188 0.000 0.991 398 V HN 0.908 nan 8.190 nan 0.000 0.427 399 F N 2.401 122.440 119.950 0.149 0.000 2.619 399 F HA 0.993 5.515 4.527 -0.008 0.000 0.308 399 F C -0.433 175.442 175.800 0.125 0.000 1.097 399 F CA -1.199 56.888 58.000 0.145 0.000 0.953 399 F CB 1.762 40.857 39.000 0.159 0.000 1.287 399 F HN 0.607 nan 8.300 nan 0.000 0.446 400 A N 2.539 125.533 122.820 0.290 0.000 2.422 400 A HA 0.779 5.094 4.320 -0.007 0.000 0.302 400 A C -1.681 176.050 177.584 0.245 0.000 1.041 400 A CA -0.935 51.214 52.037 0.187 0.000 0.708 400 A CB 1.203 20.249 19.000 0.077 0.000 1.257 400 A HN 0.937 nan 8.150 nan 0.000 0.414 401 N N 0.238 119.077 118.700 0.232 0.000 2.292 401 N HA 0.689 5.425 4.740 -0.007 0.000 0.303 401 N C -1.415 174.170 175.510 0.125 0.000 1.140 401 N CA -0.680 52.480 53.050 0.183 0.000 0.788 401 N CB 2.323 40.933 38.487 0.205 0.000 1.361 401 N HN 0.471 nan 8.380 nan 0.000 0.489 402 L N 0.697 121.976 121.223 0.092 0.000 2.381 402 L HA 0.451 4.787 4.340 -0.007 0.000 0.274 402 L C -1.057 175.850 176.870 0.062 0.000 0.988 402 L CA -0.343 54.539 54.840 0.070 0.000 0.824 402 L CB 1.611 43.697 42.059 0.045 0.000 1.263 402 L HN 0.651 nan 8.230 nan 0.000 0.410 403 E N 2.967 123.210 120.200 0.071 0.000 2.234 403 E HA 0.389 4.735 4.350 -0.007 0.000 0.266 403 E C -1.773 174.868 176.600 0.068 0.000 0.877 403 E CA -0.709 55.727 56.400 0.059 0.000 0.758 403 E CB 1.217 30.957 29.700 0.066 0.000 1.170 403 E HN 0.758 nan 8.360 nan 0.000 0.415 404 H N 3.218 122.236 119.070 -0.087 0.000 2.689 404 H HA 0.383 4.935 4.556 -0.007 0.000 0.346 404 H C -1.190 173.981 175.328 -0.262 0.000 1.037 404 H CA -0.789 55.125 56.048 -0.223 0.000 1.234 404 H CB 0.871 30.401 29.762 -0.388 0.000 1.572 404 H HN 0.370 nan 8.280 nan 0.000 0.524 405 N N 5.059 123.354 118.700 -0.676 0.000 2.434 405 N HA 0.131 4.867 4.740 -0.007 0.000 0.272 405 N C -1.036 174.114 175.510 -0.601 0.000 1.040 405 N CA -0.121 52.698 53.050 -0.386 0.000 0.956 405 N CB 0.771 39.160 38.487 -0.164 0.000 1.108 405 N HN 0.318 nan 8.380 nan 0.000 0.481 406 F N 0.535 120.492 119.950 0.011 0.000 2.394 406 F HA 0.308 4.831 4.527 -0.007 0.000 0.340 406 F C 1.616 177.487 175.800 0.117 0.000 1.105 406 F CA -0.851 57.223 58.000 0.123 0.000 1.124 406 F CB 0.989 40.124 39.000 0.225 0.000 1.145 406 F HN 0.549 nan 8.300 nan 0.000 0.505 407 A N 2.458 125.431 122.820 0.254 0.000 2.245 407 A HA -0.231 4.085 4.320 -0.007 0.000 0.217 407 A C 1.871 179.585 177.584 0.215 0.000 1.171 407 A CA 1.582 53.728 52.037 0.181 0.000 0.688 407 A CB -1.061 18.020 19.000 0.134 0.000 0.781 407 A HN 0.953 nan 8.150 nan 0.000 0.479 408 N N -0.984 117.894 118.700 0.296 0.000 2.443 408 N HA -0.002 4.734 4.740 -0.007 0.000 0.184 408 N C 1.277 177.025 175.510 0.396 0.000 1.037 408 N CA 0.679 53.928 53.050 0.331 0.000 0.896 408 N CB -0.111 38.589 38.487 0.355 0.000 0.959 408 N HN 0.616 nan 8.380 nan 0.000 0.442 409 G N -0.336 108.673 108.800 0.348 0.000 2.179 409 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.260 409 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.260 409 G C -0.293 174.772 174.900 0.274 0.000 0.977 409 G CA 0.097 45.373 45.100 0.294 0.000 0.641 409 G HN 0.258 nan 8.290 nan 0.000 0.533 410 W N -0.712 120.711 121.300 0.206 0.000 2.237 410 W HA 0.648 5.304 4.660 -0.007 0.000 0.335 410 W C 0.367 177.105 176.519 0.365 0.000 1.230 410 W CA -0.123 57.356 57.345 0.224 0.000 1.253 410 W CB 1.265 30.797 29.460 0.119 0.000 1.129 410 W HN 0.269 nan 8.180 nan 0.000 0.590 411 V N 2.454 122.675 119.914 0.511 0.000 2.789 411 V HA 0.902 5.018 4.120 -0.007 0.000 0.311 411 V C -0.249 176.124 176.094 0.465 0.000 1.073 411 V CA -0.724 61.835 62.300 0.431 0.000 0.921 411 V CB 1.647 33.596 31.823 0.211 0.000 1.009 411 V HN 0.589 nan 8.190 nan 0.000 0.426 412 G N 3.752 112.828 108.800 0.461 0.000 2.453 412 G HA2 0.716 4.672 3.960 -0.007 0.000 0.323 412 G HA3 0.716 4.672 3.960 -0.007 0.000 0.323 412 G C -1.426 173.477 174.900 0.006 0.000 1.198 412 G CA -0.723 44.550 45.100 0.289 0.000 0.959 412 G HN 0.826 nan 8.290 nan 0.000 0.482 413 K N 0.904 121.158 120.400 -0.243 0.000 2.553 413 K HA 0.514 4.829 4.320 -0.007 0.000 0.250 413 K C -1.536 174.947 176.600 -0.194 0.000 0.953 413 K CA -0.561 55.559 56.287 -0.278 0.000 0.800 413 K CB 2.438 34.628 32.500 -0.517 0.000 1.243 413 K HN 0.324 nan 8.250 nan 0.000 0.435 414 V N 4.232 124.126 119.914 -0.033 0.000 2.398 414 V HA 0.360 4.476 4.120 -0.007 0.000 0.286 414 V C -0.636 175.512 176.094 0.089 0.000 1.026 414 V CA -0.593 61.729 62.300 0.037 0.000 0.868 414 V CB 1.500 33.353 31.823 0.050 0.000 0.982 414 V HN 0.762 nan 8.190 nan 0.000 0.443 415 Q N 4.411 124.290 119.800 0.131 0.000 2.327 415 Q HA 0.617 4.953 4.340 -0.007 0.000 0.270 415 Q C -1.327 174.783 176.000 0.183 0.000 1.022 415 Q CA -0.345 55.563 55.803 0.174 0.000 0.773 415 Q CB 2.353 31.207 28.738 0.193 0.000 1.251 415 Q HN 0.638 nan 8.270 nan 0.000 0.457 416 L N 3.128 124.471 121.223 0.200 0.000 2.305 416 L HA 0.499 4.835 4.340 -0.007 0.000 0.284 416 L C -1.210 175.811 176.870 0.251 0.000 1.013 416 L CA -0.493 54.466 54.840 0.197 0.000 0.819 416 L CB 1.523 43.675 42.059 0.155 0.000 1.227 416 L HN 0.573 nan 8.230 nan 0.000 0.417 417 D N 0.423 120.971 120.400 0.246 0.000 2.787 417 D HA 0.333 4.969 4.640 -0.007 0.000 0.246 417 D C -1.165 175.305 176.300 0.284 0.000 1.150 417 D CA -0.394 53.772 54.000 0.277 0.000 0.864 417 D CB 1.627 42.562 40.800 0.224 0.000 1.481 417 D HN 0.321 nan 8.370 nan 0.000 0.509 418 H N 1.241 120.421 119.070 0.184 0.000 2.638 418 H HA 0.450 5.001 4.556 -0.008 0.000 0.317 418 H C -1.067 174.354 175.328 0.154 0.000 1.006 418 H CA -0.567 55.572 56.048 0.153 0.000 1.222 418 H CB 0.752 30.590 29.762 0.126 0.000 1.419 418 H HN 0.150 nan 8.280 nan 0.000 0.489 419 K N 5.184 125.466 120.400 -0.197 0.000 2.259 419 K HA 0.542 4.857 4.320 -0.007 0.000 0.249 419 K C -1.264 175.199 176.600 -0.229 0.000 0.942 419 K CA -0.852 55.351 56.287 -0.141 0.000 0.816 419 K CB 1.276 33.752 32.500 -0.040 0.000 1.155 419 K HN 0.625 nan 8.250 nan 0.000 0.428 420 I N 2.875 123.366 120.570 -0.130 0.000 2.499 420 I HA 0.236 4.402 4.170 -0.007 0.000 0.288 420 I C -1.269 174.756 176.117 -0.154 0.000 1.048 420 I CA -0.951 60.287 61.300 -0.103 0.000 1.062 420 I CB 2.054 40.058 38.000 0.006 0.000 1.238 420 I HN 0.564 nan 8.210 nan 0.000 0.426 421 N N 4.362 122.945 118.700 -0.196 0.000 2.564 421 N HA 0.523 5.258 4.740 -0.007 0.000 0.248 421 N C -0.299 174.977 175.510 -0.390 0.000 0.986 421 N CA -0.314 52.570 53.050 -0.277 0.000 0.921 421 N CB 1.926 40.317 38.487 -0.160 0.000 1.136 421 N HN 0.722 nan 8.380 nan 0.000 0.509 422 G N 0.838 109.063 108.800 -0.958 0.000 2.417 422 G HA2 0.592 4.548 3.960 -0.007 0.000 0.334 422 G HA3 0.592 4.548 3.960 -0.007 0.000 0.334 422 G C -1.319 173.348 174.900 -0.389 0.000 1.150 422 G CA -0.466 44.017 45.100 -1.027 0.000 0.923 422 G HN 0.439 nan 8.290 nan 0.000 0.485 423 Y N -1.016 119.296 120.300 0.020 0.000 2.524 423 Y HA 0.749 5.295 4.550 -0.007 0.000 0.347 423 Y C -1.003 175.110 175.900 0.355 0.000 1.005 423 Y CA -1.727 56.521 58.100 0.247 0.000 1.025 423 Y CB 1.904 40.538 38.460 0.289 0.000 1.275 423 Y HN 0.678 nan 8.280 nan 0.000 0.460 424 H N 1.965 121.271 119.070 0.392 0.000 3.092 424 H HA 0.778 5.318 4.556 -0.026 0.000 0.308 424 H C -1.701 173.794 175.328 0.278 0.000 1.047 424 H CA -0.499 55.691 56.048 0.238 0.000 1.466 424 H CB 1.028 30.895 29.762 0.175 0.000 1.597 424 H HN 1.056 nan 8.280 nan 0.000 0.512 425 A N 6.401 129.221 122.820 -0.000 0.000 2.978 425 A HA 0.354 4.670 4.320 -0.007 0.000 0.341 425 A C -2.935 174.546 177.584 -0.171 0.000 1.105 425 A CA -1.525 50.525 52.037 0.023 0.000 0.819 425 A CB 0.335 19.317 19.000 -0.031 0.000 1.080 425 A HN 0.474 nan 8.150 nan 0.000 0.476 426 P HA 0.368 nan 4.420 nan 0.000 0.280 426 P C -0.602 176.887 177.300 0.316 0.000 1.386 426 P CA 0.208 63.200 63.100 -0.181 0.000 0.899 426 P CB 0.658 32.330 31.700 -0.045 0.000 1.098 427 L N 2.877 124.284 121.223 0.306 0.000 2.344 427 L HA 0.881 5.216 4.340 -0.007 0.000 0.272 427 L C 0.903 178.121 176.870 0.580 0.000 1.035 427 L CA -0.461 54.617 54.840 0.397 0.000 0.807 427 L CB 1.902 44.141 42.059 0.301 0.000 1.237 427 L HN 0.395 nan 8.230 nan 0.000 0.442 428 G N 1.151 110.120 108.800 0.280 0.000 2.659 428 G HA2 0.678 4.634 3.960 -0.007 0.000 0.291 428 G HA3 0.678 4.634 3.960 -0.007 0.000 0.291 428 G C -1.798 173.134 174.900 0.054 0.000 1.379 428 G CA -0.073 45.128 45.100 0.167 0.000 1.254 428 G HN 0.800 nan 8.290 nan 0.000 0.590 429 A N 2.395 125.296 122.820 0.134 0.000 2.574 429 A HA 0.764 5.080 4.320 -0.007 0.000 0.297 429 A C -0.422 177.160 177.584 -0.003 0.000 1.062 429 A CA -0.723 51.381 52.037 0.112 0.000 0.686 429 A CB 1.026 20.145 19.000 0.198 0.000 1.285 429 A HN 0.829 nan 8.150 nan 0.000 0.403 430 I N 2.304 122.795 120.570 -0.131 0.000 2.668 430 I HA 0.286 4.452 4.170 -0.007 0.000 0.285 430 I C 0.404 176.529 176.117 0.013 0.000 1.168 430 I CA 0.867 62.052 61.300 -0.192 0.000 1.424 430 I CB 0.348 38.162 38.000 -0.311 0.000 1.377 430 I HN 0.830 nan 8.210 nan 0.000 0.560 431 M N 5.984 125.621 119.600 0.061 0.000 2.520 431 M HA 0.795 5.271 4.480 -0.007 0.000 0.280 431 M C -0.514 175.938 176.300 0.254 0.000 1.232 431 M CA -0.183 55.175 55.300 0.096 0.000 0.892 431 M CB 2.505 35.038 32.600 -0.112 0.000 1.728 431 M HN 0.694 nan 8.290 nan 0.000 0.475 432 G N 1.390 110.255 108.800 0.108 0.000 2.498 432 G HA2 -0.027 3.929 3.960 -0.007 0.000 0.651 432 G HA3 -0.027 3.929 3.960 -0.007 0.000 0.651 432 G C -1.870 172.829 174.900 -0.336 0.000 1.284 432 G CA -0.526 44.524 45.100 -0.084 0.000 0.950 432 G HN 0.884 nan 8.290 nan 0.000 0.511 433 D N 0.884 120.853 120.400 -0.719 0.000 2.435 433 D HA 0.442 5.078 4.640 -0.007 0.000 0.230 433 D C -0.402 175.340 176.300 -0.929 0.000 1.215 433 D CA 0.837 54.467 54.000 -0.617 0.000 0.947 433 D CB -0.131 40.391 40.800 -0.465 0.000 1.048 433 D HN 0.399 nan 8.370 nan 0.000 0.512 434 W N 2.060 123.253 121.300 -0.178 0.000 3.083 434 W HA 0.284 4.941 4.660 -0.005 0.000 0.333 434 W C -2.136 173.967 176.519 -0.694 0.000 1.217 434 W CA -1.988 55.169 57.345 -0.314 0.000 1.170 434 W CB 1.355 30.679 29.460 -0.226 0.000 1.437 434 W HN 0.024 nan 8.180 nan 0.000 0.557 435 P HA 0.280 nan 4.420 nan 0.000 0.274 435 P C -0.489 176.872 177.300 0.101 0.000 1.256 435 P CA -0.032 62.964 63.100 -0.174 0.000 0.795 435 P CB 0.732 32.280 31.700 -0.252 0.000 1.038 436 A N 1.224 124.201 122.820 0.261 0.000 2.246 436 A HA 0.431 4.747 4.320 -0.007 0.000 0.291 436 A C -1.463 176.172 177.584 0.085 0.000 1.103 436 A CA -1.411 50.737 52.037 0.184 0.000 0.844 436 A CB -1.104 18.059 19.000 0.271 0.000 1.136 436 A HN 0.324 nan 8.150 nan 0.000 0.500 437 P HA -0.149 nan 4.420 nan 0.000 0.216 437 P C 0.354 177.687 177.300 0.055 0.000 1.150 437 P CA 1.646 64.771 63.100 0.042 0.000 0.843 437 P CB -0.050 31.667 31.700 0.029 0.000 0.787 438 D N -1.562 118.876 120.400 0.063 0.000 2.344 438 D HA -0.082 4.553 4.640 -0.007 0.000 0.242 438 D C 0.363 176.710 176.300 0.078 0.000 1.159 438 D CA -0.325 53.712 54.000 0.062 0.000 0.859 438 D CB -1.779 39.052 40.800 0.051 0.000 0.925 438 D HN 0.118 nan 8.370 nan 0.000 0.510 439 N N -0.178 118.580 118.700 0.097 0.000 2.714 439 N HA -0.228 4.508 4.740 -0.007 0.000 0.250 439 N C -0.747 174.852 175.510 0.149 0.000 1.117 439 N CA 0.773 53.907 53.050 0.141 0.000 0.719 439 N CB -1.000 37.580 38.487 0.154 0.000 1.081 439 N HN 0.531 nan 8.380 nan 0.000 0.557 440 S N -0.766 114.988 115.700 0.091 0.000 2.713 440 S HA 0.915 5.381 4.470 -0.007 0.000 0.283 440 S C 0.009 174.543 174.600 -0.110 0.000 1.161 440 S CA 0.018 58.220 58.200 0.004 0.000 0.999 440 S CB 2.734 65.906 63.200 -0.046 0.000 1.039 440 S HN 0.564 nan 8.310 nan 0.000 0.548 441 A N 0.739 123.334 122.820 -0.375 0.000 2.602 441 A HA 0.794 5.110 4.320 -0.007 0.000 0.290 441 A C -1.371 175.531 177.584 -1.138 0.000 1.114 441 A CA -1.051 50.444 52.037 -0.904 0.000 0.683 441 A CB 1.289 20.081 19.000 -0.346 0.000 1.281 441 A HN 0.795 nan 8.150 nan 0.000 0.416 442 K N 0.600 120.014 120.400 -1.642 0.000 2.316 442 K HA 0.617 4.932 4.320 -0.007 0.000 0.251 442 K C -1.248 175.108 176.600 -0.406 0.000 0.934 442 K CA -0.759 55.054 56.287 -0.790 0.000 0.802 442 K CB 1.882 34.059 32.500 -0.539 0.000 1.171 442 K HN 0.466 nan 8.250 nan 0.000 0.426 443 I N 2.612 123.068 120.570 -0.191 0.000 2.385 443 I HA 0.251 4.416 4.170 -0.007 0.000 0.294 443 I C 0.073 176.226 176.117 0.060 0.000 0.988 443 I CA -0.923 60.355 61.300 -0.037 0.000 1.265 443 I CB 1.357 39.430 38.000 0.122 0.000 1.388 443 I HN 0.273 nan 8.210 nan 0.000 0.480 444 V N 5.341 125.271 119.914 0.027 0.000 2.439 444 V HA 0.749 4.864 4.120 -0.007 0.000 0.282 444 V C 0.269 176.458 176.094 0.159 0.000 1.039 444 V CA -0.532 61.777 62.300 0.015 0.000 0.913 444 V CB 1.505 33.190 31.823 -0.230 0.000 0.983 444 V HN 0.908 nan 8.190 nan 0.000 0.460 445 A N 5.222 128.195 122.820 0.255 0.000 2.375 445 A HA 0.856 5.171 4.320 -0.007 0.000 0.295 445 A C -0.802 177.073 177.584 0.485 0.000 1.066 445 A CA -0.576 51.721 52.037 0.434 0.000 0.722 445 A CB 1.408 20.610 19.000 0.336 0.000 1.206 445 A HN 0.798 nan 8.150 nan 0.000 0.435 446 Q N 0.622 120.730 119.800 0.514 0.000 2.462 446 Q HA 0.575 4.911 4.340 -0.007 0.000 0.285 446 Q C -1.138 174.711 176.000 -0.252 0.000 1.035 446 Q CA -0.794 55.147 55.803 0.229 0.000 0.799 446 Q CB 3.002 31.856 28.738 0.194 0.000 1.452 446 Q HN 0.652 nan 8.270 nan 0.000 0.404 447 K N 1.545 121.502 120.400 -0.738 0.000 2.463 447 K HA 0.491 4.807 4.320 -0.007 0.000 0.255 447 K C -1.861 174.274 176.600 -0.776 0.000 0.942 447 K CA -0.457 55.260 56.287 -0.951 0.000 0.814 447 K CB 1.016 32.530 32.500 -1.643 0.000 1.122 447 K HN 0.553 nan 8.250 nan 0.000 0.425 448 Y N 1.684 121.905 120.300 -0.132 0.000 2.331 448 Y HA 0.268 4.818 4.550 -0.001 0.000 0.334 448 Y C 0.406 176.389 175.900 0.138 0.000 0.960 448 Y CA -0.707 57.434 58.100 0.068 0.000 1.130 448 Y CB 2.107 40.610 38.460 0.071 0.000 1.164 448 Y HN 0.563 nan 8.280 nan 0.000 0.458 449 T N -0.151 114.504 114.554 0.167 0.000 2.932 449 T HA 0.988 5.334 4.350 -0.007 0.000 0.289 449 T C -0.003 174.474 174.700 -0.372 0.000 1.039 449 T CA -0.572 61.492 62.100 -0.059 0.000 1.024 449 T CB 2.070 70.932 68.868 -0.011 0.000 1.090 449 T HN 1.096 nan 8.240 nan 0.000 0.496 450 G N 0.078 108.364 108.800 -0.856 0.000 2.325 450 G HA2 0.476 4.432 3.960 -0.007 0.000 0.297 450 G HA3 0.476 4.432 3.960 -0.007 0.000 0.297 450 G C -2.125 172.433 174.900 -0.569 0.000 1.448 450 G CA -0.817 43.863 45.100 -0.700 0.000 0.838 450 G HN 0.904 nan 8.290 nan 0.000 0.579 451 E N -0.873 119.239 120.200 -0.147 0.000 2.331 451 E HA 0.654 5.000 4.350 -0.007 0.000 0.275 451 E C -1.232 175.401 176.600 0.055 0.000 0.895 451 E CA -0.629 55.735 56.400 -0.060 0.000 0.753 451 E CB 2.280 31.979 29.700 -0.002 0.000 1.216 451 E HN 0.378 nan 8.360 nan 0.000 0.434 452 T N 3.490 118.043 114.554 -0.001 0.000 2.786 452 T HA 0.358 4.704 4.350 -0.007 0.000 0.283 452 T C -0.749 173.953 174.700 0.003 0.000 0.992 452 T CA -0.680 61.424 62.100 0.007 0.000 0.954 452 T CB 0.872 69.691 68.868 -0.082 0.000 0.934 452 T HN 0.215 nan 8.240 nan 0.000 0.440 453 K N 2.187 122.616 120.400 0.048 0.000 2.185 453 K HA 0.657 4.973 4.320 -0.007 0.000 0.269 453 K C -0.401 176.268 176.600 0.115 0.000 0.987 453 K CA -0.593 55.722 56.287 0.047 0.000 0.865 453 K CB 1.455 34.033 32.500 0.129 0.000 1.090 453 K HN 0.396 nan 8.250 nan 0.000 0.450 454 S N 1.784 117.498 115.700 0.023 0.000 2.526 454 S HA 0.382 4.848 4.470 -0.007 0.000 0.293 454 S C -1.033 173.662 174.600 0.159 0.000 1.092 454 S CA -0.898 57.377 58.200 0.125 0.000 0.980 454 S CB 1.177 64.438 63.200 0.102 0.000 1.048 454 S HN 0.564 nan 8.310 nan 0.000 0.483 455 N N 0.580 119.440 118.700 0.265 0.000 2.296 455 N HA 0.573 5.308 4.740 -0.007 0.000 0.294 455 N C -1.511 174.185 175.510 0.310 0.000 1.033 455 N CA -0.407 52.818 53.050 0.292 0.000 0.839 455 N CB 1.841 40.487 38.487 0.264 0.000 1.395 455 N HN 0.332 nan 8.380 nan 0.000 0.479 456 S N 1.533 117.387 115.700 0.257 0.000 2.538 456 S HA 0.548 5.014 4.470 -0.007 0.000 0.288 456 S C -1.617 173.114 174.600 0.219 0.000 1.108 456 S CA -0.517 57.823 58.200 0.234 0.000 0.971 456 S CB 1.279 64.593 63.200 0.190 0.000 1.041 456 S HN 0.384 nan 8.310 nan 0.000 0.483 457 L N 3.297 124.649 121.223 0.216 0.000 2.356 457 L HA 0.659 4.995 4.340 -0.007 0.000 0.277 457 L C -1.321 175.658 176.870 0.182 0.000 0.996 457 L CA -0.101 54.851 54.840 0.188 0.000 0.822 457 L CB 1.623 43.791 42.059 0.182 0.000 1.256 457 L HN 0.555 nan 8.230 nan 0.000 0.413 458 D N 5.280 125.791 120.400 0.186 0.000 2.593 458 D HA 0.416 5.052 4.640 -0.007 0.000 0.251 458 D C -1.214 175.209 176.300 0.204 0.000 1.140 458 D CA -0.204 53.929 54.000 0.222 0.000 0.855 458 D CB 1.914 42.873 40.800 0.265 0.000 1.267 458 D HN 0.654 nan 8.370 nan 0.000 0.532 459 I N 2.635 123.315 120.570 0.184 0.000 2.465 459 I HA 0.659 4.825 4.170 -0.007 0.000 0.291 459 I C -1.818 174.409 176.117 0.183 0.000 1.014 459 I CA -0.656 60.717 61.300 0.123 0.000 1.093 459 I CB 1.591 39.634 38.000 0.072 0.000 1.267 459 I HN 0.231 nan 8.210 nan 0.000 0.431 460 Y N 4.575 124.936 120.300 0.103 0.000 2.588 460 Y HA 0.838 5.383 4.550 -0.007 0.000 0.343 460 Y C -2.172 173.816 175.900 0.147 0.000 1.065 460 Y CA -1.576 56.575 58.100 0.084 0.000 1.038 460 Y CB 1.365 39.909 38.460 0.141 0.000 1.297 460 Y HN 0.600 nan 8.280 nan 0.000 0.467 461 L N 2.260 123.701 121.223 0.363 0.000 2.385 461 L HA 0.716 5.052 4.340 -0.007 0.000 0.273 461 L C -0.514 176.630 176.870 0.457 0.000 0.990 461 L CA -0.577 54.502 54.840 0.398 0.000 0.821 461 L CB 2.562 44.828 42.059 0.345 0.000 1.279 461 L HN 0.928 nan 8.230 nan 0.000 0.412 462 T N 1.501 116.265 114.554 0.351 0.000 2.893 462 T HA 0.880 5.226 4.350 -0.007 0.000 0.293 462 T C -0.575 173.761 174.700 -0.608 0.000 1.027 462 T CA -0.331 61.736 62.100 -0.054 0.000 0.988 462 T CB 1.684 70.597 68.868 0.074 0.000 1.043 462 T HN 0.840 nan 8.240 nan 0.000 0.461 463 G N 3.814 111.748 108.800 -1.444 0.000 2.466 463 G HA2 0.627 4.583 3.960 -0.007 0.000 0.291 463 G HA3 0.627 4.583 3.960 -0.007 0.000 0.291 463 G C -3.453 170.731 174.900 -1.193 0.000 1.460 463 G CA -0.882 43.042 45.100 -1.960 0.000 0.791 463 G HN 0.548 nan 8.290 nan 0.000 0.505 464 P HA 0.733 nan 4.420 nan 0.000 0.281 464 P C -1.273 176.212 177.300 0.308 0.000 1.264 464 P CA -0.580 62.443 63.100 -0.128 0.000 0.824 464 P CB 1.224 32.851 31.700 -0.122 0.000 1.092 465 F N -2.902 117.096 119.950 0.080 0.000 2.654 465 F HA 0.397 4.920 4.527 -0.007 0.000 0.314 465 F C -0.872 175.003 175.800 0.125 0.000 1.116 465 F CA -1.129 56.977 58.000 0.178 0.000 1.017 465 F CB 0.739 39.889 39.000 0.251 0.000 1.285 465 F HN 0.150 nan 8.300 nan 0.000 0.448 466 Q N 2.494 122.388 119.800 0.156 0.000 2.373 466 Q HA 0.273 4.609 4.340 -0.007 0.000 0.255 466 Q C -1.008 175.220 176.000 0.380 0.000 0.980 466 Q CA 0.038 55.895 55.803 0.089 0.000 0.882 466 Q CB 1.428 30.238 28.738 0.120 0.000 1.249 466 Q HN 0.818 nan 8.270 nan 0.000 0.438 467 F N 1.230 121.275 119.950 0.159 0.000 1.948 467 F HA 0.234 4.757 4.527 -0.007 0.000 0.221 467 F C -0.080 175.852 175.800 0.220 0.000 1.234 467 F CA -0.199 58.004 58.000 0.338 0.000 1.301 467 F CB 0.152 39.493 39.000 0.569 0.000 1.848 467 F HN 0.382 nan 8.300 nan 0.000 0.260 468 L N 1.525 122.710 121.223 -0.064 0.000 2.990 468 L HA 0.377 4.712 4.340 -0.007 0.000 0.231 468 L C 0.886 177.721 176.870 -0.058 0.000 1.341 468 L CA 0.534 55.228 54.840 -0.243 0.000 1.208 468 L CB -0.111 41.731 42.059 -0.361 0.000 1.571 468 L HN 0.744 nan 8.230 nan 0.000 0.453 469 G N 0.093 108.884 108.800 -0.015 0.000 2.159 469 G HA2 -0.258 3.697 3.960 -0.007 0.000 0.256 469 G HA3 -0.258 3.697 3.960 -0.007 0.000 0.256 469 G C 0.346 175.219 174.900 -0.044 0.000 0.977 469 G CA -0.097 44.992 45.100 -0.017 0.000 0.652 469 G HN 0.462 nan 8.290 nan 0.000 0.531 470 R N -0.299 120.152 120.500 -0.081 0.000 2.854 470 R HA 0.611 4.946 4.340 -0.007 0.000 0.271 470 R C -0.989 174.943 176.300 -0.614 0.000 0.994 470 R CA -1.067 54.897 56.100 -0.227 0.000 0.945 470 R CB 1.354 31.598 30.300 -0.094 0.000 1.194 470 R HN 0.083 nan 8.270 nan 0.000 0.476 471 E N 2.819 122.694 120.200 -0.543 0.000 2.167 471 E HA 0.219 4.565 4.350 -0.007 0.000 0.284 471 E C -0.338 175.804 176.600 -0.765 0.000 1.016 471 E CA -0.095 55.956 56.400 -0.581 0.000 0.817 471 E CB 0.948 30.475 29.700 -0.288 0.000 1.080 471 E HN 0.452 nan 8.360 nan 0.000 0.397 472 H N 0.855 119.596 119.070 -0.548 0.000 2.824 472 H HA 0.509 5.061 4.556 -0.007 0.000 0.345 472 H C 0.179 175.125 175.328 -0.635 0.000 1.252 472 H CA -0.792 54.846 56.048 -0.684 0.000 1.246 472 H CB 1.617 30.768 29.762 -1.019 0.000 1.908 472 H HN 0.485 nan 8.280 nan 0.000 0.601 473 E N 0.351 120.379 120.200 -0.286 0.000 2.429 473 E HA 0.639 4.985 4.350 -0.007 0.000 0.276 473 E C -1.585 175.017 176.600 0.003 0.000 0.953 473 E CA -1.114 55.211 56.400 -0.124 0.000 0.787 473 E CB 2.858 32.425 29.700 -0.221 0.000 1.307 473 E HN 0.284 nan 8.360 nan 0.000 0.458 474 L N 0.783 121.974 121.223 -0.054 0.000 2.472 474 L HA 0.545 4.881 4.340 -0.007 0.000 0.260 474 L C -1.931 174.886 176.870 -0.087 0.000 0.963 474 L CA -0.680 54.140 54.840 -0.033 0.000 0.829 474 L CB 2.375 44.456 42.059 0.036 0.000 1.348 474 L HN 0.586 nan 8.230 nan 0.000 0.408 475 V N 4.036 123.947 119.914 -0.005 0.000 2.495 475 V HA 0.686 4.802 4.120 -0.007 0.000 0.298 475 V C -0.643 175.508 176.094 0.095 0.000 1.031 475 V CA -0.795 61.545 62.300 0.067 0.000 0.871 475 V CB 1.575 33.437 31.823 0.065 0.000 0.988 475 V HN 0.553 nan 8.190 nan 0.000 0.432 476 V N 3.935 123.916 119.914 0.112 0.000 2.487 476 V HA 1.015 5.131 4.120 -0.007 0.000 0.298 476 V C 0.170 176.193 176.094 -0.119 0.000 1.028 476 V CA 0.513 62.809 62.300 -0.008 0.000 0.860 476 V CB 1.458 33.300 31.823 0.030 0.000 0.991 476 V HN 1.159 nan 8.190 nan 0.000 0.427 477 G N 3.068 111.534 108.800 -0.557 0.000 2.690 477 G HA2 0.675 4.631 3.960 -0.007 0.000 0.291 477 G HA3 0.675 4.631 3.960 -0.007 0.000 0.291 477 G C -1.142 173.293 174.900 -0.775 0.000 1.403 477 G CA -0.277 44.374 45.100 -0.749 0.000 0.864 477 G HN 0.893 nan 8.290 nan 0.000 0.480 478 T N -1.200 113.167 114.554 -0.313 0.000 2.894 478 T HA 0.749 5.094 4.350 -0.007 0.000 0.309 478 T C -0.828 173.924 174.700 0.086 0.000 1.208 478 T CA 0.097 62.139 62.100 -0.096 0.000 1.016 478 T CB 1.574 70.420 68.868 -0.037 0.000 1.192 478 T HN 1.725 nan 8.240 nan 0.000 0.491 479 S N 1.663 117.444 115.700 0.135 0.000 2.537 479 S HA 0.866 5.331 4.470 -0.007 0.000 0.270 479 S C -1.402 173.263 174.600 0.109 0.000 1.142 479 S CA -0.507 57.792 58.200 0.164 0.000 0.870 479 S CB 1.578 64.912 63.200 0.224 0.000 1.112 479 S HN 1.312 nan 8.310 nan 0.000 0.466 480 A N 1.828 124.716 122.820 0.113 0.000 2.408 480 A HA 0.857 5.172 4.320 -0.007 0.000 0.295 480 A C -0.392 177.235 177.584 0.070 0.000 1.040 480 A CA -0.457 51.612 52.037 0.053 0.000 0.707 480 A CB 1.385 20.482 19.000 0.162 0.000 1.235 480 A HN 1.902 nan 8.150 nan 0.000 0.418 481 S N 0.942 116.574 115.700 -0.112 0.000 2.538 481 S HA 0.869 5.335 4.470 -0.007 0.000 0.288 481 S C -1.135 173.343 174.600 -0.203 0.000 1.108 481 S CA -0.553 57.650 58.200 0.006 0.000 0.971 481 S CB 0.879 64.111 63.200 0.052 0.000 1.041 481 S HN 0.478 nan 8.310 nan 0.000 0.483 482 F N 1.768 121.764 119.950 0.077 0.000 2.493 482 F HA 0.728 5.251 4.527 -0.008 0.000 0.329 482 F C 0.526 176.404 175.800 0.129 0.000 1.126 482 F CA -0.513 57.536 58.000 0.080 0.000 0.937 482 F CB 2.264 41.312 39.000 0.080 0.000 1.146 482 F HN 0.803 nan 8.300 nan 0.000 0.442 483 S N 1.760 117.644 115.700 0.307 0.000 2.547 483 S HA 0.515 4.981 4.470 -0.007 0.000 0.281 483 S C -1.580 173.298 174.600 0.463 0.000 1.118 483 S CA -0.661 57.753 58.200 0.357 0.000 0.947 483 S CB 1.583 64.988 63.200 0.341 0.000 1.053 483 S HN 0.872 nan 8.310 nan 0.000 0.482 484 H N 2.207 121.444 119.070 0.278 0.000 2.906 484 H HA 0.383 4.936 4.556 -0.005 0.000 0.324 484 H C -1.800 173.650 175.328 0.203 0.000 0.973 484 H CA -0.621 55.567 56.048 0.235 0.000 1.321 484 H CB 0.661 30.534 29.762 0.184 0.000 1.535 484 H HN 0.756 nan 8.280 nan 0.000 0.518 485 W N 6.236 127.529 121.300 -0.012 0.000 2.390 485 W HA 0.346 5.000 4.660 -0.010 0.000 0.312 485 W C -1.248 175.158 176.519 -0.189 0.000 1.123 485 W CA -0.755 56.433 57.345 -0.262 0.000 1.202 485 W CB 0.786 29.898 29.460 -0.580 0.000 1.251 485 W HN 0.629 nan 8.180 nan 0.000 0.511 486 E N 3.796 123.928 120.200 -0.113 0.000 2.260 486 E HA 0.599 4.945 4.350 -0.007 0.000 0.266 486 E C -0.338 176.143 176.600 -0.199 0.000 0.887 486 E CA -0.636 55.614 56.400 -0.250 0.000 0.777 486 E CB 1.837 31.393 29.700 -0.240 0.000 1.205 486 E HN 0.581 nan 8.360 nan 0.000 0.414 487 G N 2.136 110.773 108.800 -0.272 0.000 2.692 487 G HA2 0.545 4.501 3.960 -0.007 0.000 0.291 487 G HA3 0.545 4.501 3.960 -0.007 0.000 0.291 487 G C -1.267 173.510 174.900 -0.205 0.000 1.423 487 G CA -0.709 44.287 45.100 -0.173 0.000 0.843 487 G HN 0.217 nan 8.290 nan 0.000 0.486 488 K N 0.217 120.490 120.400 -0.211 0.000 2.259 488 K HA 0.718 5.033 4.320 -0.007 0.000 0.252 488 K C -0.596 175.793 176.600 -0.351 0.000 0.936 488 K CA -0.554 55.457 56.287 -0.460 0.000 0.810 488 K CB 2.199 34.397 32.500 -0.503 0.000 1.143 488 K HN 0.418 nan 8.250 nan 0.000 0.427 489 S N 1.162 116.523 115.700 -0.564 0.000 2.607 489 S HA 0.566 5.032 4.470 -0.007 0.000 0.303 489 S C -1.421 172.613 174.600 -0.944 0.000 1.086 489 S CA -0.780 57.157 58.200 -0.439 0.000 0.995 489 S CB 0.661 63.873 63.200 0.021 0.000 1.084 489 S HN 0.399 nan 8.310 nan 0.000 0.507 490 Y N 0.948 120.913 120.300 -0.557 0.000 2.331 490 Y HA 0.415 4.978 4.550 0.022 0.000 0.326 490 Y C -0.244 175.536 175.900 -0.199 0.000 1.020 490 Y CA -1.000 56.822 58.100 -0.462 0.000 1.136 490 Y CB 1.134 39.402 38.460 -0.320 0.000 1.157 490 Y HN 0.972 nan 8.280 nan 0.000 0.444 491 W N 0.280 121.619 121.300 0.064 0.000 1.807 491 W HA 0.408 5.067 4.660 -0.002 0.000 0.251 491 W C -0.946 175.624 176.519 0.085 0.000 0.848 491 W CA -0.531 56.863 57.345 0.081 0.000 1.157 491 W CB -0.032 29.453 29.460 0.043 0.000 0.992 491 W HN 0.155 nan 8.180 nan 0.000 0.506 492 N N 2.975 121.729 118.700 0.090 0.000 3.322 492 N HA 0.224 4.959 4.740 -0.007 0.000 0.290 492 N C -0.360 175.206 175.510 0.093 0.000 1.297 492 N CA -0.022 53.100 53.050 0.119 0.000 1.167 492 N CB 0.164 38.660 38.487 0.015 0.000 1.434 492 N HN 0.163 nan 8.380 nan 0.000 0.526 493 L N 1.254 122.543 121.223 0.109 0.000 2.513 493 L HA 0.155 4.490 4.340 -0.007 0.000 0.272 493 L C 0.881 177.759 176.870 0.013 0.000 1.187 493 L CA -0.069 54.776 54.840 0.009 0.000 0.895 493 L CB 0.317 42.346 42.059 -0.050 0.000 1.147 493 L HN -0.016 nan 8.230 nan 0.000 0.483 494 R N 3.396 123.877 120.500 -0.032 0.000 2.202 494 R HA 0.177 4.512 4.340 -0.007 0.000 0.334 494 R C -0.025 176.272 176.300 -0.005 0.000 1.036 494 R CA -0.617 55.477 56.100 -0.011 0.000 0.878 494 R CB 0.418 30.704 30.300 -0.024 0.000 1.067 494 R HN 0.617 nan 8.270 nan 0.000 0.457 495 N N 1.055 119.771 118.700 0.028 0.000 2.740 495 N HA -0.277 4.459 4.740 -0.007 0.000 0.248 495 N C -1.235 174.321 175.510 0.077 0.000 1.062 495 N CA 0.704 53.774 53.050 0.034 0.000 0.704 495 N CB -1.373 37.119 38.487 0.007 0.000 0.968 495 N HN 0.548 nan 8.380 nan 0.000 0.547 496 Y N 1.046 121.303 120.300 -0.071 0.000 2.323 496 Y HA 0.398 4.947 4.550 -0.000 0.000 0.331 496 Y C -0.050 175.821 175.900 -0.048 0.000 1.092 496 Y CA -1.567 56.483 58.100 -0.083 0.000 1.150 496 Y CB 0.988 39.383 38.460 -0.108 0.000 1.200 496 Y HN 0.106 nan 8.280 nan 0.000 0.472 497 D N 4.689 124.810 120.400 -0.464 0.000 2.467 497 D HA 0.050 4.685 4.640 -0.007 0.000 0.220 497 D C 0.206 176.072 176.300 -0.723 0.000 1.103 497 D CA -0.328 53.419 54.000 -0.422 0.000 0.886 497 D CB -0.015 40.630 40.800 -0.258 0.000 1.025 497 D HN 0.686 nan 8.370 nan 0.000 0.514 498 N N 2.132 120.507 118.700 -0.541 0.000 2.434 498 N HA -0.068 4.668 4.740 -0.007 0.000 0.196 498 N C 0.006 175.353 175.510 -0.270 0.000 1.183 498 N CA -0.223 52.558 53.050 -0.448 0.000 0.849 498 N CB -0.220 38.233 38.487 -0.057 0.000 0.992 498 N HN 0.320 nan 8.380 nan 0.000 0.460 499 T N -2.372 112.024 114.554 -0.264 0.000 2.845 499 T HA 0.297 4.643 4.350 -0.007 0.000 0.288 499 T C -0.204 174.403 174.700 -0.154 0.000 0.980 499 T CA -0.514 61.443 62.100 -0.239 0.000 1.071 499 T CB 1.561 70.306 68.868 -0.204 0.000 0.941 499 T HN 0.052 nan 8.240 nan 0.000 0.487 500 T N 1.738 116.210 114.554 -0.135 0.000 2.855 500 T HA 0.312 4.658 4.350 -0.007 0.000 0.281 500 T C 1.069 175.778 174.700 0.014 0.000 1.007 500 T CA -0.665 61.449 62.100 0.023 0.000 1.009 500 T CB 0.962 69.956 68.868 0.210 0.000 0.983 500 T HN 0.819 nan 8.240 nan 0.000 0.455 501 D N 2.503 122.938 120.400 0.059 0.000 2.323 501 D HA -0.001 4.635 4.640 -0.007 0.000 0.209 501 D C 0.148 176.505 176.300 0.095 0.000 0.973 501 D CA 0.297 54.327 54.000 0.049 0.000 0.874 501 D CB 0.356 41.178 40.800 0.036 0.000 0.930 501 D HN 0.471 nan 8.370 nan 0.000 0.521 502 D N -0.582 119.911 120.400 0.156 0.000 2.402 502 D HA 0.063 4.699 4.640 -0.007 0.000 0.252 502 D C -0.240 176.246 176.300 0.309 0.000 1.294 502 D CA -0.856 53.263 54.000 0.199 0.000 0.948 502 D CB 0.496 41.382 40.800 0.144 0.000 1.202 502 D HN -0.111 nan 8.370 nan 0.000 0.561 503 F N 3.783 123.842 119.950 0.180 0.000 2.128 503 F HA 0.098 4.620 4.527 -0.007 0.000 0.295 503 F C 1.731 177.751 175.800 0.367 0.000 1.100 503 F CA 1.049 59.196 58.000 0.246 0.000 1.260 503 F CB 0.045 39.137 39.000 0.154 0.000 1.009 503 F HN 0.403 nan 8.300 nan 0.000 0.476 504 I N 0.578 121.385 120.570 0.395 0.000 2.361 504 I HA -0.316 3.850 4.170 -0.007 0.000 0.251 504 I C 0.892 177.126 176.117 0.195 0.000 1.133 504 I CA 1.720 63.192 61.300 0.287 0.000 1.413 504 I CB -0.474 37.686 38.000 0.266 0.000 1.073 504 I HN 0.236 nan 8.210 nan 0.000 0.424 505 N N -0.311 118.491 118.700 0.170 0.000 2.273 505 N HA -0.012 4.724 4.740 -0.007 0.000 0.231 505 N C -0.098 175.455 175.510 0.071 0.000 1.134 505 N CA -0.363 52.748 53.050 0.103 0.000 0.856 505 N CB 0.183 38.711 38.487 0.068 0.000 1.068 505 N HN 0.311 nan 8.380 nan 0.000 0.510 506 W N 1.992 123.218 121.300 -0.123 0.000 2.484 506 W HA -0.147 4.507 4.660 -0.010 0.000 0.337 506 W C -0.066 176.280 176.519 -0.289 0.000 1.214 506 W CA 0.806 58.014 57.345 -0.229 0.000 1.296 506 W CB 0.584 29.833 29.460 -0.352 0.000 1.174 506 W HN 0.218 nan 8.180 nan 0.000 0.564 507 D N 2.285 122.068 120.400 -1.028 0.000 2.479 507 D HA 0.141 4.777 4.640 -0.007 0.000 0.221 507 D C 1.725 176.958 176.300 -1.780 0.000 1.104 507 D CA 1.021 54.416 54.000 -1.008 0.000 0.849 507 D CB 0.440 40.866 40.800 -0.622 0.000 1.072 507 D HN 0.723 nan 8.370 nan 0.000 0.502 508 G N 1.470 108.726 108.800 -2.573 0.000 2.195 508 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.246 508 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.246 508 G C 0.279 174.507 174.900 -1.121 0.000 0.984 508 G CA 0.239 44.208 45.100 -1.886 0.000 0.633 508 G HN 0.354 nan 8.290 nan 0.000 0.525 509 D N 0.825 120.639 120.400 -0.977 0.000 2.600 509 D HA 0.472 5.107 4.640 -0.007 0.000 0.226 509 D C 0.356 176.515 176.300 -0.234 0.000 1.119 509 D CA -0.028 53.706 54.000 -0.444 0.000 1.051 509 D CB -0.417 40.177 40.800 -0.343 0.000 1.106 509 D HN 0.530 nan 8.370 nan 0.000 0.491 510 I N 0.746 121.280 120.570 -0.061 0.000 2.689 510 I HA 0.567 4.733 4.170 -0.007 0.000 0.299 510 I C 0.788 177.138 176.117 0.388 0.000 1.059 510 I CA -0.985 60.433 61.300 0.198 0.000 1.055 510 I CB 1.655 39.889 38.000 0.391 0.000 1.243 510 I HN 0.264 nan 8.210 nan 0.000 0.425 511 G N 4.475 113.449 108.800 0.290 0.000 2.760 511 G HA2 0.013 3.969 3.960 -0.007 0.000 0.236 511 G HA3 0.013 3.969 3.960 -0.007 0.000 0.236 511 G C -0.689 174.428 174.900 0.362 0.000 1.243 511 G CA -0.241 45.015 45.100 0.261 0.000 0.850 511 G HN 0.765 nan 8.290 nan 0.000 0.595 512 K N 1.084 121.370 120.400 -0.190 0.000 2.221 512 K HA 0.536 4.852 4.320 -0.007 0.000 0.258 512 K C -2.320 173.730 176.600 -0.917 0.000 0.944 512 K CA -1.703 53.981 56.287 -1.004 0.000 0.823 512 K CB 1.901 33.601 32.500 -1.332 0.000 1.113 512 K HN 0.256 nan 8.250 nan 0.000 0.431 513 P HA 0.113 nan 4.420 nan 0.000 0.278 513 P C -1.239 175.336 177.300 -1.209 0.000 1.258 513 P CA -0.475 61.744 63.100 -1.468 0.000 0.811 513 P CB 0.564 31.097 31.700 -1.945 0.000 1.063 514 D N 0.231 120.212 120.400 -0.698 0.000 2.344 514 D HA 0.026 4.662 4.640 -0.007 0.000 0.253 514 D C 0.477 176.495 176.300 -0.470 0.000 1.255 514 D CA -0.113 53.594 54.000 -0.489 0.000 0.894 514 D CB 0.015 40.674 40.800 -0.234 0.000 1.067 514 D HN 0.292 nan 8.370 nan 0.000 0.492 515 W N 3.732 124.866 121.300 -0.277 0.000 2.392 515 W HA 0.042 4.668 4.660 -0.057 0.000 0.279 515 W C 1.838 178.296 176.519 -0.102 0.000 1.225 515 W CA 0.499 57.688 57.345 -0.261 0.000 1.233 515 W CB -0.140 29.012 29.460 -0.513 0.000 1.122 515 W HN 0.711 nan 8.180 nan 0.000 0.561 516 G N 0.118 108.973 108.800 0.091 0.000 2.584 516 G HA2 -0.250 3.705 3.960 -0.007 0.000 0.229 516 G HA3 -0.250 3.705 3.960 -0.007 0.000 0.229 516 G C 0.107 175.114 174.900 0.178 0.000 1.320 516 G CA -0.152 45.002 45.100 0.090 0.000 0.891 516 G HN 0.280 nan 8.290 nan 0.000 0.573 517 T N -0.530 114.087 114.554 0.105 0.000 2.881 517 T HA 0.677 5.022 4.350 -0.007 0.000 0.278 517 T C -2.578 172.054 174.700 -0.114 0.000 0.982 517 T CA -0.921 61.225 62.100 0.078 0.000 0.989 517 T CB 1.729 70.603 68.868 0.010 0.000 1.058 517 T HN 0.545 nan 8.240 nan 0.000 0.529 518 P HA 0.260 nan 4.420 nan 0.000 0.268 518 P C 0.264 177.119 177.300 -0.740 0.000 1.204 518 P CA -0.212 62.295 63.100 -0.988 0.000 0.768 518 P CB 0.514 31.540 31.700 -1.122 0.000 0.842 519 S N 0.846 115.956 115.700 -0.985 0.000 2.496 519 S HA -0.028 4.438 4.470 -0.007 0.000 0.224 519 S C 0.575 174.733 174.600 -0.737 0.000 0.996 519 S CA 0.524 58.126 58.200 -0.998 0.000 0.927 519 S CB -0.130 61.791 63.200 -2.132 0.000 0.774 519 S HN 0.595 nan 8.310 nan 0.000 0.524 520 Q N -0.734 118.626 119.800 -0.732 0.000 2.426 520 Q HA 0.385 4.721 4.340 -0.007 0.000 0.278 520 Q C -2.317 173.397 176.000 -0.476 0.000 1.007 520 Q CA -0.649 54.929 55.803 -0.375 0.000 0.850 520 Q CB 1.101 29.724 28.738 -0.191 0.000 1.427 520 Q HN 0.246 nan 8.270 nan 0.000 0.391 521 Y N 2.721 122.907 120.300 -0.191 0.000 2.326 521 Y HA 0.410 4.957 4.550 -0.006 0.000 0.331 521 Y C -0.005 175.773 175.900 -0.202 0.000 0.962 521 Y CA -0.888 57.096 58.100 -0.194 0.000 1.167 521 Y CB 1.284 39.653 38.460 -0.152 0.000 1.148 521 Y HN 0.449 nan 8.280 nan 0.000 0.463 522 I N 2.859 123.313 120.570 -0.194 0.000 2.529 522 I HA 0.110 4.275 4.170 -0.007 0.000 0.284 522 I C -0.194 175.752 176.117 -0.285 0.000 1.082 522 I CA 0.038 61.093 61.300 -0.409 0.000 1.406 522 I CB 1.060 38.476 38.000 -0.974 0.000 1.405 522 I HN 0.686 nan 8.210 nan 0.000 0.548 523 D N 3.854 124.143 120.400 -0.185 0.000 2.586 523 D HA 0.270 4.906 4.640 -0.007 0.000 0.254 523 D C -0.910 175.441 176.300 0.084 0.000 1.248 523 D CA -0.269 53.726 54.000 -0.008 0.000 0.843 523 D CB 0.564 41.406 40.800 0.070 0.000 1.332 523 D HN 0.388 nan 8.370 nan 0.000 0.523 524 D N 1.240 121.720 120.400 0.133 0.000 2.225 524 D HA 0.468 5.104 4.640 -0.007 0.000 0.249 524 D C -0.487 176.064 176.300 0.419 0.000 1.052 524 D CA -0.135 54.061 54.000 0.326 0.000 0.909 524 D CB 1.029 42.176 40.800 0.579 0.000 1.186 524 D HN 0.032 nan 8.370 nan 0.000 0.431 525 K N 1.175 121.777 120.400 0.338 0.000 2.578 525 K HA 0.402 4.717 4.320 -0.007 0.000 0.250 525 K C -1.290 175.427 176.600 0.194 0.000 0.955 525 K CA -0.654 55.792 56.287 0.266 0.000 0.825 525 K CB 1.971 34.528 32.500 0.096 0.000 1.151 525 K HN 0.292 nan 8.250 nan 0.000 0.432 526 T N 2.555 117.221 114.554 0.188 0.000 2.797 526 T HA 0.371 4.716 4.350 -0.007 0.000 0.279 526 T C -0.654 173.945 174.700 -0.169 0.000 0.991 526 T CA -0.667 61.384 62.100 -0.082 0.000 0.979 526 T CB 1.103 69.855 68.868 -0.194 0.000 0.943 526 T HN 0.263 nan 8.240 nan 0.000 0.444 527 R N 2.749 123.039 120.500 -0.351 0.000 2.451 527 R HA 0.273 4.609 4.340 -0.007 0.000 0.307 527 R C -1.149 174.875 176.300 -0.461 0.000 0.965 527 R CA -0.526 55.324 56.100 -0.417 0.000 0.865 527 R CB 1.299 31.393 30.300 -0.344 0.000 1.174 527 R HN 0.590 nan 8.270 nan 0.000 0.455 528 Q N 4.692 124.267 119.800 -0.375 0.000 2.293 528 Q HA 0.457 4.792 4.340 -0.007 0.000 0.261 528 Q C -0.931 174.970 176.000 -0.164 0.000 0.960 528 Q CA -0.682 55.013 55.803 -0.181 0.000 0.882 528 Q CB 2.079 30.785 28.738 -0.053 0.000 1.275 528 Q HN 0.547 nan 8.270 nan 0.000 0.445 529 L N 1.229 122.413 121.223 -0.064 0.000 2.365 529 L HA 0.783 5.119 4.340 -0.007 0.000 0.273 529 L C 0.117 177.019 176.870 0.054 0.000 1.000 529 L CA -0.860 53.968 54.840 -0.020 0.000 0.819 529 L CB 2.298 44.346 42.059 -0.017 0.000 1.284 529 L HN 0.636 nan 8.230 nan 0.000 0.418 530 G N 0.718 109.567 108.800 0.082 0.000 2.620 530 G HA2 0.703 4.659 3.960 -0.007 0.000 0.301 530 G HA3 0.703 4.659 3.960 -0.007 0.000 0.301 530 G C -1.465 173.517 174.900 0.137 0.000 1.347 530 G CA -0.360 44.818 45.100 0.130 0.000 0.971 530 G HN 0.430 nan 8.290 nan 0.000 0.488 531 S N -0.197 115.588 115.700 0.141 0.000 2.571 531 S HA 0.749 5.215 4.470 -0.007 0.000 0.284 531 S C -1.303 173.380 174.600 0.137 0.000 1.128 531 S CA -0.563 57.672 58.200 0.059 0.000 0.970 531 S CB 1.198 64.422 63.200 0.040 0.000 1.039 531 S HN 0.812 nan 8.310 nan 0.000 0.485 532 Y N -0.263 120.061 120.300 0.041 0.000 2.615 532 Y HA 0.864 5.410 4.550 -0.007 0.000 0.341 532 Y C -0.845 175.073 175.900 0.029 0.000 1.089 532 Y CA -1.456 56.655 58.100 0.018 0.000 1.049 532 Y CB 1.507 39.945 38.460 -0.037 0.000 1.296 532 Y HN 0.599 nan 8.280 nan 0.000 0.470 533 M N 2.011 121.735 119.600 0.207 0.000 2.325 533 M HA 0.531 5.006 4.480 -0.007 0.000 0.285 533 M C -2.149 174.229 176.300 0.129 0.000 1.119 533 M CA -0.097 55.279 55.300 0.126 0.000 0.959 533 M CB 2.487 35.144 32.600 0.095 0.000 1.737 533 M HN 0.960 nan 8.290 nan 0.000 0.486 534 T N 2.726 117.331 114.554 0.085 0.000 2.921 534 T HA 0.798 5.144 4.350 -0.007 0.000 0.297 534 T C -1.170 173.534 174.700 0.007 0.000 1.013 534 T CA -0.618 61.516 62.100 0.056 0.000 0.990 534 T CB 1.752 70.608 68.868 -0.020 0.000 1.023 534 T HN 0.695 nan 8.240 nan 0.000 0.447 535 A N 2.604 125.415 122.820 -0.014 0.000 2.337 535 A HA 0.839 5.154 4.320 -0.007 0.000 0.329 535 A C -0.223 177.154 177.584 -0.346 0.000 1.146 535 A CA -0.863 51.038 52.037 -0.227 0.000 0.800 535 A CB 1.109 19.856 19.000 -0.420 0.000 1.220 535 A HN 0.763 nan 8.150 nan 0.000 0.472 536 R N 2.423 122.628 120.500 -0.492 0.000 2.312 536 R HA 0.447 4.783 4.340 -0.007 0.000 0.310 536 R C -1.757 174.267 176.300 -0.459 0.000 1.064 536 R CA -0.313 55.419 56.100 -0.613 0.000 0.983 536 R CB 0.135 30.019 30.300 -0.693 0.000 1.139 536 R HN 0.592 nan 8.270 nan 0.000 0.536 537 F N 2.332 122.172 119.950 -0.183 0.000 2.445 537 F HA 0.153 4.675 4.527 -0.007 0.000 0.359 537 F C 1.272 177.087 175.800 0.026 0.000 1.101 537 F CA -0.331 57.570 58.000 -0.165 0.000 1.177 537 F CB 0.762 39.604 39.000 -0.263 0.000 1.110 537 F HN 0.348 nan 8.300 nan 0.000 0.522 538 N N 3.950 122.921 118.700 0.452 0.000 2.739 538 N HA 0.069 4.805 4.740 -0.007 0.000 0.266 538 N C 0.827 176.494 175.510 0.261 0.000 1.168 538 N CA -0.081 53.109 53.050 0.233 0.000 1.055 538 N CB 0.612 39.149 38.487 0.085 0.000 1.393 538 N HN 0.455 nan 8.380 nan 0.000 0.514 539 V N 1.737 121.772 119.914 0.202 0.000 2.255 539 V HA -0.111 4.005 4.120 -0.007 0.000 0.243 539 V C 1.591 177.758 176.094 0.123 0.000 1.038 539 V CA 1.814 64.212 62.300 0.163 0.000 1.008 539 V CB -0.685 31.213 31.823 0.125 0.000 0.645 539 V HN 0.723 nan 8.190 nan 0.000 0.449 540 T N -3.599 111.021 114.554 0.109 0.000 2.804 540 T HA 0.275 4.620 4.350 -0.007 0.000 0.272 540 T C 0.585 175.317 174.700 0.054 0.000 0.986 540 T CA -0.359 61.789 62.100 0.080 0.000 0.999 540 T CB 1.364 70.289 68.868 0.094 0.000 1.307 540 T HN 0.116 nan 8.240 nan 0.000 0.586 541 D N 0.646 121.062 120.400 0.027 0.000 2.310 541 D HA -0.028 4.607 4.640 -0.007 0.000 0.212 541 D C 0.687 176.968 176.300 -0.032 0.000 0.965 541 D CA 1.017 55.014 54.000 -0.004 0.000 0.879 541 D CB 0.074 40.867 40.800 -0.012 0.000 0.921 541 D HN 0.620 nan 8.370 nan 0.000 0.510 542 D N -0.295 120.078 120.400 -0.043 0.000 2.469 542 D HA 0.048 4.684 4.640 -0.007 0.000 0.213 542 D C 0.433 176.692 176.300 -0.069 0.000 1.135 542 D CA -0.279 53.627 54.000 -0.156 0.000 0.834 542 D CB 0.891 41.439 40.800 -0.420 0.000 1.009 542 D HN 0.076 nan 8.370 nan 0.000 0.507 543 L N 1.646 122.924 121.223 0.091 0.000 2.313 543 L HA 0.424 4.760 4.340 -0.007 0.000 0.283 543 L C -1.173 175.795 176.870 0.164 0.000 1.013 543 L CA -0.397 54.565 54.840 0.202 0.000 0.816 543 L CB 1.455 43.683 42.059 0.282 0.000 1.236 543 L HN -0.232 nan 8.230 nan 0.000 0.419 544 N N 5.142 123.955 118.700 0.189 0.000 2.399 544 N HA 0.404 5.140 4.740 -0.007 0.000 0.280 544 N C -1.605 174.043 175.510 0.230 0.000 1.008 544 N CA -0.483 52.662 53.050 0.159 0.000 0.894 544 N CB 2.562 41.121 38.487 0.119 0.000 1.273 544 N HN 0.427 nan 8.380 nan 0.000 0.486 545 L N 2.900 124.240 121.223 0.196 0.000 2.307 545 L HA 0.606 4.942 4.340 -0.007 0.000 0.284 545 L C -1.439 175.589 176.870 0.263 0.000 1.023 545 L CA -0.381 54.630 54.840 0.285 0.000 0.810 545 L CB 0.548 42.753 42.059 0.243 0.000 1.231 545 L HN 0.285 nan 8.230 nan 0.000 0.423 546 F N 5.975 126.079 119.950 0.256 0.000 2.411 546 F HA 0.587 5.110 4.527 -0.007 0.000 0.352 546 F C -0.402 175.594 175.800 0.326 0.000 1.123 546 F CA -0.363 57.811 58.000 0.289 0.000 1.044 546 F CB 1.254 40.476 39.000 0.369 0.000 1.135 546 F HN 0.224 nan 8.300 nan 0.000 0.461 547 L N 3.376 124.882 121.223 0.472 0.000 2.406 547 L HA 0.894 5.230 4.340 -0.007 0.000 0.272 547 L C 0.004 177.092 176.870 0.363 0.000 0.980 547 L CA -0.454 54.637 54.840 0.418 0.000 0.831 547 L CB 1.920 44.215 42.059 0.393 0.000 1.253 547 L HN 0.777 nan 8.230 nan 0.000 0.406 548 G N 1.301 110.324 108.800 0.371 0.000 2.548 548 G HA2 0.763 4.718 3.960 -0.007 0.000 0.301 548 G HA3 0.763 4.718 3.960 -0.007 0.000 0.301 548 G C -1.439 173.615 174.900 0.256 0.000 1.349 548 G CA -0.052 45.211 45.100 0.272 0.000 0.792 548 G HN 0.830 nan 8.290 nan 0.000 0.481 549 G N -1.194 107.704 108.800 0.164 0.000 2.523 549 G HA2 0.613 4.569 3.960 -0.007 0.000 0.291 549 G HA3 0.613 4.569 3.960 -0.007 0.000 0.291 549 G C -1.756 173.132 174.900 -0.019 0.000 1.450 549 G CA -0.754 44.313 45.100 -0.056 0.000 0.790 549 G HN 0.572 nan 8.290 nan 0.000 0.496 550 R N -0.200 120.189 120.500 -0.185 0.000 2.437 550 R HA 0.619 4.955 4.340 -0.007 0.000 0.310 550 R C -0.812 175.502 176.300 0.023 0.000 0.955 550 R CA -0.653 55.446 56.100 -0.002 0.000 0.851 550 R CB 1.938 32.221 30.300 -0.029 0.000 1.161 550 R HN 0.730 nan 8.270 nan 0.000 0.446 551 V N 5.061 125.076 119.914 0.168 0.000 2.427 551 V HA 0.586 4.702 4.120 -0.007 0.000 0.286 551 V C -1.024 175.172 176.094 0.169 0.000 1.034 551 V CA -0.228 62.198 62.300 0.210 0.000 0.893 551 V CB 1.645 33.620 31.823 0.254 0.000 0.982 551 V HN 0.501 nan 8.190 nan 0.000 0.452 552 V N 5.957 125.988 119.914 0.194 0.000 2.604 552 V HA 0.553 4.668 4.120 -0.007 0.000 0.305 552 V C -0.631 175.589 176.094 0.209 0.000 1.043 552 V CA -0.528 61.895 62.300 0.205 0.000 0.888 552 V CB 1.805 33.796 31.823 0.280 0.000 0.995 552 V HN 1.011 nan 8.190 nan 0.000 0.429 553 D N 2.643 123.143 120.400 0.166 0.000 2.492 553 D HA 0.314 4.950 4.640 -0.007 0.000 0.248 553 D C -1.897 174.504 176.300 0.168 0.000 1.101 553 D CA -0.270 53.819 54.000 0.148 0.000 0.840 553 D CB 1.752 42.600 40.800 0.079 0.000 1.209 553 D HN 0.510 nan 8.370 nan 0.000 0.524 554 Y N 3.541 123.878 120.300 0.062 0.000 2.338 554 Y HA 0.372 4.918 4.550 -0.007 0.000 0.333 554 Y C -0.786 175.129 175.900 0.025 0.000 0.968 554 Y CA -0.910 57.208 58.100 0.029 0.000 1.123 554 Y CB 1.206 39.710 38.460 0.072 0.000 1.165 554 Y HN 0.380 nan 8.280 nan 0.000 0.452 555 R N 5.368 125.694 120.500 -0.290 0.000 2.561 555 R HA 0.742 5.077 4.340 -0.007 0.000 0.297 555 R C -2.285 173.863 176.300 -0.254 0.000 0.969 555 R CA -0.814 55.192 56.100 -0.157 0.000 0.879 555 R CB 1.777 32.029 30.300 -0.080 0.000 1.178 555 R HN 0.532 nan 8.270 nan 0.000 0.445 556 V N 3.720 123.583 119.914 -0.084 0.000 2.487 556 V HA 0.626 4.741 4.120 -0.007 0.000 0.298 556 V C -1.333 174.794 176.094 0.056 0.000 1.028 556 V CA 0.027 62.316 62.300 -0.019 0.000 0.860 556 V CB 1.966 33.812 31.823 0.037 0.000 0.991 556 V HN 0.920 nan 8.190 nan 0.000 0.427 557 T N 4.832 119.431 114.554 0.076 0.000 2.907 557 T HA 0.960 5.306 4.350 -0.007 0.000 0.292 557 T C 0.163 174.927 174.700 0.108 0.000 1.043 557 T CA 0.439 62.585 62.100 0.077 0.000 1.003 557 T CB 1.545 70.443 68.868 0.050 0.000 1.084 557 T HN 1.681 nan 8.240 nan 0.000 0.483 558 G N 0.768 109.623 108.800 0.090 0.000 2.286 558 G HA2 -0.015 3.941 3.960 -0.007 0.000 0.118 558 G HA3 -0.015 3.941 3.960 -0.007 0.000 0.118 558 G C 0.187 175.134 174.900 0.079 0.000 1.267 558 G CA -0.394 44.762 45.100 0.093 0.000 1.171 558 G HN 0.622 nan 8.290 nan 0.000 0.465 559 L N 1.416 122.688 121.223 0.082 0.000 2.341 559 L HA 0.220 4.556 4.340 -0.007 0.000 0.214 559 L C 0.534 177.458 176.870 0.089 0.000 1.115 559 L CA 0.491 55.373 54.840 0.071 0.000 0.820 559 L CB -0.463 41.627 42.059 0.053 0.000 0.944 559 L HN 0.295 nan 8.230 nan 0.000 0.452 560 N N 0.426 119.194 118.700 0.114 0.000 2.509 560 N HA 0.275 5.010 4.740 -0.007 0.000 0.287 560 N C -2.311 173.261 175.510 0.103 0.000 1.121 560 N CA -1.548 51.576 53.050 0.124 0.000 0.977 560 N CB 0.310 38.895 38.487 0.163 0.000 1.167 560 N HN -0.199 nan 8.380 nan 0.000 0.476 561 P HA -0.048 nan 4.420 nan 0.000 0.259 561 P C -0.272 177.075 177.300 0.079 0.000 1.163 561 P CA 0.553 63.700 63.100 0.078 0.000 0.760 561 P CB 0.060 31.806 31.700 0.076 0.000 0.762 562 T N 4.478 119.073 114.554 0.069 0.000 2.905 562 T HA 0.055 4.400 4.350 -0.007 0.000 0.299 562 T C 0.689 175.431 174.700 0.071 0.000 1.024 562 T CA 0.603 62.743 62.100 0.067 0.000 1.151 562 T CB -0.311 68.590 68.868 0.054 0.000 0.987 562 T HN 0.184 nan 8.240 nan 0.000 0.535 563 I N 3.815 124.434 120.570 0.082 0.000 2.404 563 I HA 0.510 4.676 4.170 -0.007 0.000 0.293 563 I C 0.410 176.593 176.117 0.109 0.000 0.992 563 I CA -0.740 60.620 61.300 0.100 0.000 1.149 563 I CB 1.230 39.307 38.000 0.129 0.000 1.315 563 I HN 0.244 nan 8.210 nan 0.000 0.446 564 R N 5.226 125.791 120.500 0.108 0.000 2.621 564 R HA 0.480 4.816 4.340 -0.007 0.000 0.284 564 R C -1.534 174.840 176.300 0.122 0.000 0.998 564 R CA -0.669 55.495 56.100 0.108 0.000 0.895 564 R CB 2.214 32.556 30.300 0.069 0.000 1.195 564 R HN 0.526 nan 8.270 nan 0.000 0.450 565 E N 1.785 122.084 120.200 0.164 0.000 2.260 565 E HA 0.345 4.691 4.350 -0.007 0.000 0.266 565 E C -0.967 175.710 176.600 0.128 0.000 0.887 565 E CA -0.510 55.968 56.400 0.130 0.000 0.777 565 E CB 2.317 32.121 29.700 0.172 0.000 1.205 565 E HN 0.391 nan 8.360 nan 0.000 0.414 566 S N -0.031 115.714 115.700 0.074 0.000 2.549 566 S HA 0.572 5.038 4.470 -0.007 0.000 0.297 566 S C 0.799 175.438 174.600 0.064 0.000 1.115 566 S CA -0.178 58.066 58.200 0.074 0.000 1.059 566 S CB 1.605 64.837 63.200 0.053 0.000 1.046 566 S HN 0.774 nan 8.310 nan 0.000 0.506 567 G N 2.301 111.151 108.800 0.084 0.000 2.379 567 G HA2 -0.249 3.706 3.960 -0.007 0.000 0.297 567 G HA3 -0.249 3.706 3.960 -0.007 0.000 0.297 567 G C -0.017 174.938 174.900 0.093 0.000 1.004 567 G CA 0.095 45.249 45.100 0.089 0.000 0.921 567 G HN 0.541 nan 8.290 nan 0.000 0.511 568 R N -0.870 119.682 120.500 0.087 0.000 2.347 568 R HA 0.329 4.665 4.340 -0.007 0.000 0.304 568 R C -0.215 176.185 176.300 0.167 0.000 1.072 568 R CA -0.511 55.601 56.100 0.020 0.000 0.980 568 R CB 0.550 30.710 30.300 -0.233 0.000 0.986 568 R HN 0.209 nan 8.270 nan 0.000 0.448 569 F N 4.463 124.417 119.950 0.006 0.000 2.410 569 F HA 0.374 4.897 4.527 -0.007 0.000 0.349 569 F C -0.068 175.778 175.800 0.077 0.000 1.117 569 F CA -0.822 57.212 58.000 0.057 0.000 1.104 569 F CB 0.675 39.701 39.000 0.044 0.000 1.122 569 F HN 0.350 nan 8.300 nan 0.000 0.483 570 I N 8.971 129.177 120.570 -0.607 0.000 2.359 570 I HA 0.287 4.452 4.170 -0.007 0.000 0.284 570 I C -2.292 173.393 176.117 -0.721 0.000 1.018 570 I CA -2.019 59.022 61.300 -0.431 0.000 1.173 570 I CB 1.388 39.282 38.000 -0.176 0.000 1.326 570 I HN 0.404 nan 8.210 nan 0.000 0.462 571 P HA 0.174 nan 4.420 nan 0.000 0.279 571 P C -1.525 175.764 177.300 -0.017 0.000 1.252 571 P CA -0.325 62.652 63.100 -0.205 0.000 0.811 571 P CB 1.160 33.004 31.700 0.239 0.000 1.035 572 Y N 1.216 121.507 120.300 -0.014 0.000 2.315 572 Y HA 0.460 5.005 4.550 -0.007 0.000 0.324 572 Y C -1.688 174.291 175.900 0.132 0.000 1.062 572 Y CA -0.635 57.466 58.100 0.001 0.000 1.159 572 Y CB 1.379 39.819 38.460 -0.033 0.000 1.145 572 Y HN 0.071 nan 8.280 nan 0.000 0.442 573 V N 5.534 125.372 119.914 -0.126 0.000 2.525 573 V HA 0.893 5.009 4.120 -0.007 0.000 0.299 573 V C -0.133 175.892 176.094 -0.115 0.000 1.034 573 V CA -0.268 62.062 62.300 0.049 0.000 0.863 573 V CB 1.574 33.491 31.823 0.157 0.000 0.999 573 V HN 0.951 nan 8.190 nan 0.000 0.423 574 G N 2.833 111.666 108.800 0.054 0.000 2.659 574 G HA2 0.875 4.830 3.960 -0.007 0.000 0.296 574 G HA3 0.875 4.830 3.960 -0.007 0.000 0.296 574 G C -1.314 173.755 174.900 0.282 0.000 1.369 574 G CA -0.216 44.908 45.100 0.040 0.000 0.937 574 G HN 1.142 nan 8.290 nan 0.000 0.485 575 A N 0.139 123.108 122.820 0.248 0.000 2.486 575 A HA 0.810 5.126 4.320 -0.007 0.000 0.300 575 A C -1.327 176.449 177.584 0.320 0.000 1.048 575 A CA -0.578 51.646 52.037 0.312 0.000 0.696 575 A CB 2.120 21.254 19.000 0.223 0.000 1.278 575 A HN 1.330 nan 8.150 nan 0.000 0.405 576 V N 2.089 122.215 119.914 0.353 0.000 2.531 576 V HA 0.439 4.555 4.120 -0.007 0.000 0.301 576 V C -1.387 174.896 176.094 0.314 0.000 1.034 576 V CA -0.438 62.057 62.300 0.325 0.000 0.865 576 V CB 1.495 33.494 31.823 0.294 0.000 0.995 576 V HN 0.828 nan 8.190 nan 0.000 0.424 577 Y N 3.360 123.754 120.300 0.156 0.000 2.328 577 Y HA 0.537 5.083 4.550 -0.007 0.000 0.336 577 Y C -0.065 175.897 175.900 0.104 0.000 0.960 577 Y CA -1.068 57.101 58.100 0.114 0.000 1.134 577 Y CB 1.278 39.794 38.460 0.093 0.000 1.166 577 Y HN 0.676 nan 8.280 nan 0.000 0.464 578 D N 6.447 126.592 120.400 -0.425 0.000 2.350 578 D HA 0.182 4.817 4.640 -0.007 0.000 0.249 578 D C 0.529 176.555 176.300 -0.456 0.000 1.119 578 D CA 0.199 54.006 54.000 -0.322 0.000 0.886 578 D CB 1.871 42.531 40.800 -0.233 0.000 1.195 578 D HN 0.714 nan 8.370 nan 0.000 0.437 579 L N 1.341 122.489 121.223 -0.126 0.000 2.519 579 L HA 0.118 4.454 4.340 -0.007 0.000 0.194 579 L C 0.733 177.609 176.870 0.009 0.000 1.072 579 L CA 0.295 55.130 54.840 -0.008 0.000 0.845 579 L CB 0.155 42.291 42.059 0.129 0.000 1.138 579 L HN 0.267 nan 8.230 nan 0.000 0.487 580 N N -1.193 117.530 118.700 0.038 0.000 3.091 580 N HA 0.128 4.864 4.740 -0.007 0.000 0.329 580 N C -0.221 175.270 175.510 -0.032 0.000 1.430 580 N CA -0.604 52.461 53.050 0.024 0.000 0.755 580 N CB 0.424 38.963 38.487 0.087 0.000 1.626 580 N HN -0.158 nan 8.380 nan 0.000 0.614 581 D N 0.167 120.543 120.400 -0.040 0.000 2.311 581 D HA -0.064 4.572 4.640 -0.007 0.000 0.212 581 D C 0.752 176.965 176.300 -0.144 0.000 0.972 581 D CA 1.540 55.495 54.000 -0.074 0.000 0.887 581 D CB 0.218 40.986 40.800 -0.053 0.000 0.915 581 D HN 0.446 nan 8.370 nan 0.000 0.497 582 T N -1.369 113.072 114.554 -0.187 0.000 3.085 582 T HA 0.056 4.402 4.350 -0.007 0.000 0.241 582 T C 0.227 174.587 174.700 -0.566 0.000 0.988 582 T CA 0.056 61.872 62.100 -0.473 0.000 1.117 582 T CB 0.425 68.913 68.868 -0.634 0.000 0.978 582 T HN -0.063 nan 8.240 nan 0.000 0.454 583 Y N 1.374 121.606 120.300 -0.113 0.000 2.387 583 Y HA 0.675 5.220 4.550 -0.007 0.000 0.336 583 Y C 0.178 176.065 175.900 -0.023 0.000 1.067 583 Y CA -0.870 57.194 58.100 -0.060 0.000 1.114 583 Y CB 1.656 40.110 38.460 -0.010 0.000 1.208 583 Y HN -0.036 nan 8.280 nan 0.000 0.458 584 S N 1.534 117.345 115.700 0.185 0.000 2.536 584 S HA 0.668 5.134 4.470 -0.007 0.000 0.287 584 S C -0.952 173.800 174.600 0.254 0.000 1.101 584 S CA -0.918 57.384 58.200 0.169 0.000 0.950 584 S CB 1.509 64.777 63.200 0.113 0.000 1.056 584 S HN 0.489 nan 8.310 nan 0.000 0.481 585 V N 1.561 121.637 119.914 0.269 0.000 2.713 585 V HA 0.902 5.018 4.120 -0.007 0.000 0.307 585 V C -0.986 175.301 176.094 0.321 0.000 1.052 585 V CA -0.701 61.752 62.300 0.255 0.000 0.967 585 V CB 0.659 32.589 31.823 0.177 0.000 1.019 585 V HN 0.931 nan 8.190 nan 0.000 0.459 586 Y N 0.939 121.316 120.300 0.128 0.000 2.571 586 Y HA 0.955 5.501 4.550 -0.007 0.000 0.341 586 Y C -0.628 175.326 175.900 0.090 0.000 1.076 586 Y CA -0.843 57.322 58.100 0.108 0.000 1.029 586 Y CB 1.416 39.921 38.460 0.076 0.000 1.308 586 Y HN 1.125 nan 8.280 nan 0.000 0.461 587 A N 2.054 124.943 122.820 0.115 0.000 2.515 587 A HA 0.905 5.221 4.320 -0.007 0.000 0.298 587 A C -1.070 176.578 177.584 0.107 0.000 1.059 587 A CA -0.166 51.891 52.037 0.033 0.000 0.698 587 A CB 1.447 20.472 19.000 0.041 0.000 1.289 587 A HN 1.709 nan 8.150 nan 0.000 0.404 588 S N 0.292 116.034 115.700 0.070 0.000 2.550 588 S HA 0.672 5.138 4.470 -0.007 0.000 0.270 588 S C -1.465 173.120 174.600 -0.024 0.000 1.145 588 S CA -0.559 57.627 58.200 -0.024 0.000 0.852 588 S CB 1.290 64.421 63.200 -0.116 0.000 1.119 588 S HN 1.669 nan 8.310 nan 0.000 0.465 589 Y N 2.082 122.220 120.300 -0.270 0.000 2.326 589 Y HA 0.643 5.189 4.550 -0.007 0.000 0.329 589 Y C -0.367 175.293 175.900 -0.400 0.000 0.973 589 Y CA 0.066 57.959 58.100 -0.346 0.000 1.162 589 Y CB 1.586 39.897 38.460 -0.248 0.000 1.147 589 Y HN 1.164 nan 8.280 nan 0.000 0.456 590 T N 1.802 115.867 114.554 -0.815 0.000 2.887 590 T HA 0.685 5.030 4.350 -0.007 0.000 0.292 590 T C -1.479 172.791 174.700 -0.715 0.000 1.087 590 T CA -0.701 60.999 62.100 -0.666 0.000 1.009 590 T CB 2.462 71.090 68.868 -0.399 0.000 1.203 590 T HN 0.639 nan 8.240 nan 0.000 0.518 591 D N -0.847 119.273 120.400 -0.467 0.000 2.596 591 D HA 0.783 5.419 4.640 -0.007 0.000 0.262 591 D C -1.497 174.662 176.300 -0.235 0.000 1.210 591 D CA -0.705 53.072 54.000 -0.372 0.000 0.873 591 D CB 2.198 42.797 40.800 -0.335 0.000 1.408 591 D HN 0.877 nan 8.370 nan 0.000 0.441 592 I N 0.998 121.469 120.570 -0.164 0.000 2.897 592 I HA 0.530 4.695 4.170 -0.007 0.000 0.299 592 I C -1.821 174.291 176.117 -0.007 0.000 1.527 592 I CA -0.760 60.454 61.300 -0.143 0.000 0.979 592 I CB 1.356 39.210 38.000 -0.245 0.000 1.360 592 I HN 0.503 nan 8.210 nan 0.000 0.495 593 F N 4.406 124.229 119.950 -0.211 0.000 2.662 593 F HA 0.863 5.386 4.527 -0.007 0.000 0.312 593 F C -1.437 174.212 175.800 -0.252 0.000 1.113 593 F CA -1.129 56.747 58.000 -0.206 0.000 0.951 593 F CB 1.644 40.542 39.000 -0.170 0.000 1.344 593 F HN 0.339 nan 8.300 nan 0.000 0.462 594 M N 3.294 122.798 119.600 -0.160 0.000 2.124 594 M HA 0.587 5.062 4.480 -0.007 0.000 0.280 594 M C -3.055 173.158 176.300 -0.146 0.000 0.954 594 M CA -2.647 52.465 55.300 -0.314 0.000 0.958 594 M CB 1.911 34.355 32.600 -0.259 0.000 1.611 594 M HN 0.315 nan 8.290 nan 0.000 0.449 595 P HA 0.053 nan 4.420 nan 0.000 0.264 595 P C -1.095 176.168 177.300 -0.061 0.000 1.183 595 P CA 0.151 63.214 63.100 -0.062 0.000 0.763 595 P CB 0.421 32.099 31.700 -0.037 0.000 0.807 596 Q N 2.377 122.161 119.800 -0.026 0.000 2.454 596 Q HA 0.065 4.401 4.340 -0.007 0.000 0.247 596 Q C -0.119 175.812 176.000 -0.115 0.000 1.028 596 Q CA 0.308 56.092 55.803 -0.032 0.000 0.910 596 Q CB 0.147 28.885 28.738 -0.000 0.000 1.276 596 Q HN 0.384 nan 8.270 nan 0.000 0.489 597 D N 0.368 120.596 120.400 -0.286 0.000 2.443 597 D HA -0.062 4.574 4.640 -0.007 0.000 0.239 597 D C 0.615 176.508 176.300 -0.679 0.000 1.136 597 D CA 0.407 53.938 54.000 -0.782 0.000 0.879 597 D CB 0.930 40.526 40.800 -2.007 0.000 1.195 597 D HN 0.653 nan 8.370 nan 0.000 0.443 598 S N 1.669 117.158 115.700 -0.352 0.000 2.555 598 S HA -0.122 4.344 4.470 -0.007 0.000 0.230 598 S C 1.458 176.062 174.600 0.006 0.000 0.978 598 S CA 0.090 58.247 58.200 -0.072 0.000 0.934 598 S CB -0.521 62.732 63.200 0.088 0.000 0.766 598 S HN 0.714 nan 8.310 nan 0.000 0.533 599 W N -0.548 120.665 121.300 -0.146 0.000 2.770 599 W HA 0.395 5.052 4.660 -0.006 0.000 0.256 599 W C -0.094 176.345 176.519 -0.133 0.000 1.291 599 W CA -0.687 56.575 57.345 -0.138 0.000 1.396 599 W CB -0.643 28.710 29.460 -0.178 0.000 1.114 599 W HN 0.089 nan 8.180 nan 0.000 0.637 600 Y N 4.001 124.063 120.300 -0.398 0.000 2.734 600 Y HA 0.255 4.801 4.550 -0.006 0.000 0.353 600 Y C 0.787 176.632 175.900 -0.091 0.000 1.244 600 Y CA -1.052 56.801 58.100 -0.411 0.000 1.950 600 Y CB -1.126 37.013 38.460 -0.534 0.000 2.028 600 Y HN 0.003 nan 8.280 nan 0.000 0.421 601 R N 0.306 120.934 120.500 0.213 0.000 2.607 601 R HA 0.413 4.749 4.340 -0.007 0.000 0.261 601 R C -0.290 176.105 176.300 0.158 0.000 1.051 601 R CA -0.913 55.279 56.100 0.154 0.000 1.110 601 R CB 0.811 31.189 30.300 0.131 0.000 1.158 601 R HN 0.264 nan 8.270 nan 0.000 0.543 602 D N -0.958 119.472 120.400 0.049 0.000 2.616 602 D HA 0.124 4.760 4.640 -0.007 0.000 0.260 602 D C 0.541 176.735 176.300 -0.178 0.000 1.158 602 D CA -0.838 53.142 54.000 -0.033 0.000 1.085 602 D CB 0.380 41.163 40.800 -0.028 0.000 1.222 602 D HN 0.232 nan 8.370 nan 0.000 0.626 603 S N -1.199 114.332 115.700 -0.282 0.000 2.422 603 S HA -0.188 4.278 4.470 -0.007 0.000 0.241 603 S C 1.344 175.764 174.600 -0.300 0.000 1.076 603 S CA 2.025 59.958 58.200 -0.446 0.000 1.066 603 S CB -0.412 62.652 63.200 -0.226 0.000 0.890 603 S HN 0.535 nan 8.310 nan 0.000 0.465 604 S N 0.379 115.992 115.700 -0.144 0.000 2.593 604 S HA 0.274 4.740 4.470 -0.007 0.000 0.236 604 S C 0.375 174.957 174.600 -0.031 0.000 0.991 604 S CA -0.221 57.940 58.200 -0.065 0.000 0.963 604 S CB 0.255 63.435 63.200 -0.033 0.000 0.865 604 S HN 0.549 nan 8.310 nan 0.000 0.488 605 N N 1.968 120.646 118.700 -0.037 0.000 2.758 605 N HA -0.168 4.568 4.740 -0.007 0.000 0.248 605 N C -0.856 174.669 175.510 0.025 0.000 1.076 605 N CA 0.755 53.813 53.050 0.014 0.000 0.696 605 N CB -1.206 37.302 38.487 0.035 0.000 0.979 605 N HN 0.480 nan 8.380 nan 0.000 0.550 606 K N 0.150 120.558 120.400 0.014 0.000 2.221 606 K HA 0.445 4.760 4.320 -0.007 0.000 0.258 606 K C -0.219 176.399 176.600 0.031 0.000 0.944 606 K CA -0.982 55.318 56.287 0.021 0.000 0.823 606 K CB 1.455 33.961 32.500 0.009 0.000 1.113 606 K HN 0.157 nan 8.250 nan 0.000 0.431 607 L N 4.077 125.322 121.223 0.036 0.000 2.453 607 L HA 0.136 4.472 4.340 -0.007 0.000 0.272 607 L C -0.487 176.398 176.870 0.026 0.000 1.182 607 L CA 0.207 55.071 54.840 0.039 0.000 0.858 607 L CB 0.258 42.339 42.059 0.038 0.000 1.120 607 L HN 0.517 nan 8.230 nan 0.000 0.474 608 L N 3.755 124.994 121.223 0.027 0.000 2.506 608 L HA -0.003 4.333 4.340 -0.007 0.000 0.281 608 L C 0.788 177.655 176.870 -0.005 0.000 1.228 608 L CA -0.008 54.835 54.840 0.005 0.000 0.850 608 L CB 0.172 42.222 42.059 -0.014 0.000 1.110 608 L HN 0.691 nan 8.230 nan 0.000 0.496 609 E N 3.380 123.572 120.200 -0.013 0.000 2.436 609 E HA 0.030 4.375 4.350 -0.007 0.000 0.262 609 E C -2.216 174.369 176.600 -0.024 0.000 1.063 609 E CA -0.880 55.507 56.400 -0.023 0.000 0.944 609 E CB 0.315 29.996 29.700 -0.031 0.000 0.950 609 E HN 0.274 nan 8.360 nan 0.000 0.444 610 P HA -0.083 nan 4.420 nan 0.000 0.266 610 P C -0.784 176.519 177.300 0.005 0.000 1.195 610 P CA 0.166 63.275 63.100 0.015 0.000 0.768 610 P CB 0.420 32.176 31.700 0.092 0.000 0.838 611 D N 2.653 123.047 120.400 -0.009 0.000 2.382 611 D HA 0.038 4.673 4.640 -0.007 0.000 0.259 611 D C -0.237 176.056 176.300 -0.011 0.000 1.224 611 D CA 0.733 54.715 54.000 -0.029 0.000 0.894 611 D CB 0.217 40.982 40.800 -0.059 0.000 1.127 611 D HN 0.294 nan 8.370 nan 0.000 0.487 612 E N 1.004 121.196 120.200 -0.013 0.000 2.343 612 E HA 0.757 5.103 4.350 -0.007 0.000 0.270 612 E C -0.804 175.765 176.600 -0.050 0.000 0.895 612 E CA -1.080 55.317 56.400 -0.004 0.000 0.767 612 E CB 1.942 31.647 29.700 0.007 0.000 1.248 612 E HN 0.455 nan 8.360 nan 0.000 0.440 613 G N 1.483 110.230 108.800 -0.089 0.000 2.732 613 G HA2 0.429 4.384 3.960 -0.007 0.000 0.296 613 G HA3 0.429 4.384 3.960 -0.007 0.000 0.296 613 G C -1.721 173.084 174.900 -0.159 0.000 1.448 613 G CA -0.655 44.380 45.100 -0.108 0.000 0.911 613 G HN 0.260 nan 8.290 nan 0.000 0.528 614 Q N 0.044 119.766 119.800 -0.130 0.000 2.309 614 Q HA 0.517 4.853 4.340 -0.007 0.000 0.264 614 Q C -0.323 175.504 176.000 -0.288 0.000 1.008 614 Q CA -0.834 54.758 55.803 -0.351 0.000 0.853 614 Q CB 2.252 30.734 28.738 -0.426 0.000 1.314 614 Q HN 0.632 nan 8.270 nan 0.000 0.448 615 N N 0.845 119.290 118.700 -0.425 0.000 2.408 615 N HA 0.380 5.116 4.740 -0.007 0.000 0.280 615 N C -1.722 173.589 175.510 -0.333 0.000 1.002 615 N CA -0.336 52.579 53.050 -0.224 0.000 0.907 615 N CB 0.633 39.001 38.487 -0.198 0.000 1.161 615 N HN 0.425 nan 8.380 nan 0.000 0.488 616 Y N 1.417 121.762 120.300 0.075 0.000 2.331 616 Y HA 0.377 4.923 4.550 -0.007 0.000 0.338 616 Y C 0.037 176.005 175.900 0.114 0.000 0.976 616 Y CA -0.654 57.511 58.100 0.109 0.000 1.137 616 Y CB 1.428 39.962 38.460 0.122 0.000 1.172 616 Y HN 0.485 nan 8.280 nan 0.000 0.478 617 E N 3.963 124.285 120.200 0.203 0.000 2.292 617 E HA 0.619 4.964 4.350 -0.007 0.000 0.272 617 E C -1.777 174.847 176.600 0.041 0.000 0.881 617 E CA -0.733 55.761 56.400 0.157 0.000 0.754 617 E CB 2.210 32.004 29.700 0.158 0.000 1.201 617 E HN 0.691 nan 8.360 nan 0.000 0.425 618 I N 2.919 123.480 120.570 -0.015 0.000 2.686 618 I HA 0.819 4.984 4.170 -0.007 0.000 0.295 618 I C -0.793 175.129 176.117 -0.325 0.000 1.114 618 I CA -0.319 60.864 61.300 -0.195 0.000 1.038 618 I CB 1.817 39.800 38.000 -0.029 0.000 1.238 618 I HN 0.690 nan 8.210 nan 0.000 0.420 619 G N 6.492 114.909 108.800 -0.638 0.000 2.506 619 G HA2 0.416 4.371 3.960 -0.007 0.000 0.292 619 G HA3 0.416 4.371 3.960 -0.007 0.000 0.292 619 G C -2.349 172.469 174.900 -0.136 0.000 1.425 619 G CA -0.608 44.253 45.100 -0.398 0.000 0.788 619 G HN 0.688 nan 8.290 nan 0.000 0.490 620 I N -0.263 120.404 120.570 0.162 0.000 2.509 620 I HA 0.715 4.881 4.170 -0.007 0.000 0.293 620 I C -0.939 175.390 176.117 0.353 0.000 1.020 620 I CA -1.000 60.454 61.300 0.258 0.000 1.088 620 I CB 1.761 39.855 38.000 0.157 0.000 1.267 620 I HN 0.397 nan 8.210 nan 0.000 0.430 621 K N 5.192 125.793 120.400 0.335 0.000 2.345 621 K HA 0.638 4.954 4.320 -0.007 0.000 0.255 621 K C -0.595 176.087 176.600 0.135 0.000 0.934 621 K CA -0.701 55.718 56.287 0.220 0.000 0.801 621 K CB 2.169 34.736 32.500 0.113 0.000 1.137 621 K HN 0.755 nan 8.250 nan 0.000 0.424 622 G N 1.418 110.236 108.800 0.031 0.000 2.420 622 G HA2 0.385 4.340 3.960 -0.007 0.000 0.331 622 G HA3 0.385 4.340 3.960 -0.007 0.000 0.331 622 G C -1.313 173.276 174.900 -0.519 0.000 1.168 622 G CA -0.269 44.561 45.100 -0.450 0.000 0.936 622 G HN 0.548 nan 8.290 nan 0.000 0.479 623 E N 0.536 120.248 120.200 -0.813 0.000 2.246 623 E HA 0.515 4.860 4.350 -0.007 0.000 0.266 623 E C -1.437 174.751 176.600 -0.687 0.000 0.880 623 E CA -0.598 55.498 56.400 -0.507 0.000 0.762 623 E CB 1.609 31.144 29.700 -0.274 0.000 1.180 623 E HN 0.471 nan 8.360 nan 0.000 0.416 624 Y N 2.224 122.460 120.300 -0.108 0.000 2.570 624 Y HA 0.388 4.934 4.550 -0.007 0.000 0.345 624 Y C 0.411 176.279 175.900 -0.052 0.000 1.014 624 Y CA -1.227 56.820 58.100 -0.089 0.000 1.063 624 Y CB 1.235 39.644 38.460 -0.085 0.000 1.272 624 Y HN 0.485 nan 8.280 nan 0.000 0.477 625 L N 1.657 122.954 121.223 0.125 0.000 3.660 625 L HA -0.297 4.039 4.340 -0.007 0.000 0.440 625 L C -0.299 176.598 176.870 0.045 0.000 1.262 625 L CA 0.995 55.879 54.840 0.073 0.000 0.837 625 L CB -1.390 40.711 42.059 0.070 0.000 1.689 625 L HN 0.898 nan 8.230 nan 0.000 0.890 626 D N 0.423 120.836 120.400 0.021 0.000 2.699 626 D HA -0.146 4.490 4.640 -0.007 0.000 0.239 626 D C 1.272 177.578 176.300 0.010 0.000 1.136 626 D CA 2.110 56.115 54.000 0.007 0.000 0.668 626 D CB -0.954 39.858 40.800 0.020 0.000 1.060 626 D HN 1.034 nan 8.370 nan 0.000 0.429 627 G N -0.111 108.690 108.800 0.002 0.000 2.179 627 G HA2 -0.437 3.518 3.960 -0.007 0.000 0.260 627 G HA3 -0.437 3.518 3.960 -0.007 0.000 0.260 627 G C 1.162 176.081 174.900 0.032 0.000 0.977 627 G CA 0.729 45.833 45.100 0.006 0.000 0.641 627 G HN 0.566 nan 8.290 nan 0.000 0.533 628 R N -1.025 119.502 120.500 0.044 0.000 2.235 628 R HA 0.345 4.681 4.340 -0.007 0.000 0.213 628 R C 0.695 177.026 176.300 0.051 0.000 1.059 628 R CA 1.172 57.300 56.100 0.046 0.000 0.997 628 R CB 0.049 30.374 30.300 0.043 0.000 0.884 628 R HN 0.490 nan 8.270 nan 0.000 0.462 629 L N 0.166 121.439 121.223 0.084 0.000 2.470 629 L HA 0.379 4.715 4.340 -0.007 0.000 0.268 629 L C -1.774 175.212 176.870 0.193 0.000 0.964 629 L CA -0.536 54.368 54.840 0.108 0.000 0.839 629 L CB 2.125 44.228 42.059 0.073 0.000 1.276 629 L HN -0.124 nan 8.230 nan 0.000 0.403 630 N N 1.647 120.432 118.700 0.142 0.000 2.321 630 N HA 0.830 5.566 4.740 -0.007 0.000 0.299 630 N C -1.235 174.379 175.510 0.173 0.000 1.048 630 N CA -0.538 52.592 53.050 0.134 0.000 0.836 630 N CB 2.083 40.607 38.487 0.062 0.000 1.269 630 N HN 0.714 nan 8.380 nan 0.000 0.486 631 T N -1.726 112.967 114.554 0.231 0.000 2.893 631 T HA 0.817 5.163 4.350 -0.007 0.000 0.291 631 T C -0.653 174.164 174.700 0.196 0.000 1.028 631 T CA -0.866 61.370 62.100 0.225 0.000 0.995 631 T CB 1.376 70.439 68.868 0.324 0.000 1.051 631 T HN 0.409 nan 8.240 nan 0.000 0.470 632 S N 1.705 117.518 115.700 0.187 0.000 2.540 632 S HA 0.730 5.196 4.470 -0.007 0.000 0.275 632 S C -1.534 173.201 174.600 0.226 0.000 1.123 632 S CA -0.969 57.357 58.200 0.210 0.000 0.907 632 S CB 1.766 65.068 63.200 0.170 0.000 1.081 632 S HN 0.980 nan 8.310 nan 0.000 0.476 633 L N 1.984 123.357 121.223 0.251 0.000 2.409 633 L HA 0.930 5.266 4.340 -0.007 0.000 0.272 633 L C -0.775 176.248 176.870 0.255 0.000 0.980 633 L CA -0.566 54.415 54.840 0.235 0.000 0.826 633 L CB 1.252 43.415 42.059 0.172 0.000 1.268 633 L HN 1.222 nan 8.230 nan 0.000 0.407 634 A N 4.243 127.243 122.820 0.301 0.000 2.422 634 A HA 0.635 4.951 4.320 -0.007 0.000 0.302 634 A C -2.080 175.733 177.584 0.382 0.000 1.041 634 A CA -0.476 51.746 52.037 0.309 0.000 0.708 634 A CB 1.023 20.247 19.000 0.375 0.000 1.257 634 A HN 0.698 nan 8.150 nan 0.000 0.414 635 Y N 2.348 122.748 120.300 0.167 0.000 2.361 635 Y HA 0.701 5.247 4.550 -0.007 0.000 0.332 635 Y C -0.878 175.138 175.900 0.194 0.000 1.101 635 Y CA -1.040 57.135 58.100 0.124 0.000 1.137 635 Y CB 1.132 39.611 38.460 0.032 0.000 1.207 635 Y HN 0.757 nan 8.280 nan 0.000 0.463 636 F N 1.974 121.577 119.950 -0.578 0.000 2.631 636 F HA 0.704 5.227 4.527 -0.007 0.000 0.308 636 F C -1.648 173.902 175.800 -0.417 0.000 1.097 636 F CA -1.213 56.595 58.000 -0.320 0.000 0.952 636 F CB 1.776 40.706 39.000 -0.118 0.000 1.307 636 F HN 0.443 nan 8.300 nan 0.000 0.450 637 E N 2.709 122.994 120.200 0.141 0.000 2.260 637 E HA 0.551 4.897 4.350 -0.007 0.000 0.266 637 E C -1.633 175.231 176.600 0.441 0.000 0.887 637 E CA -0.640 55.886 56.400 0.209 0.000 0.777 637 E CB 2.198 32.047 29.700 0.247 0.000 1.205 637 E HN 0.725 nan 8.360 nan 0.000 0.414 638 I N 4.009 124.808 120.570 0.382 0.000 2.321 638 I HA 0.229 4.394 4.170 -0.007 0.000 0.291 638 I C -0.199 176.140 176.117 0.370 0.000 0.998 638 I CA -0.498 61.007 61.300 0.341 0.000 1.227 638 I CB 0.856 39.020 38.000 0.272 0.000 1.368 638 I HN 0.402 nan 8.210 nan 0.000 0.466 639 H N 6.131 125.331 119.070 0.216 0.000 2.597 639 H HA 0.259 4.811 4.556 -0.007 0.000 0.303 639 H C -0.498 174.900 175.328 0.117 0.000 1.057 639 H CA -0.469 55.693 56.048 0.189 0.000 1.261 639 H CB 1.490 31.403 29.762 0.253 0.000 1.397 639 H HN 0.582 nan 8.280 nan 0.000 0.461 640 E N 3.891 124.211 120.200 0.200 0.000 2.277 640 E HA 0.106 4.451 4.350 -0.007 0.000 0.274 640 E C -0.570 176.094 176.600 0.107 0.000 1.022 640 E CA -0.768 55.709 56.400 0.128 0.000 0.853 640 E CB 0.980 30.798 29.700 0.197 0.000 1.086 640 E HN 0.670 nan 8.360 nan 0.000 0.397 641 E N 3.414 123.653 120.200 0.066 0.000 2.393 641 E HA 0.250 4.595 4.350 -0.007 0.000 0.273 641 E C -0.590 176.021 176.600 0.018 0.000 0.918 641 E CA -0.956 55.473 56.400 0.048 0.000 0.773 641 E CB 0.897 30.629 29.700 0.054 0.000 1.275 641 E HN 0.639 nan 8.360 nan 0.000 0.451 642 N N 0.503 119.207 118.700 0.006 0.000 2.747 642 N HA -0.212 4.523 4.740 -0.007 0.000 0.249 642 N C -0.269 175.217 175.510 -0.040 0.000 1.107 642 N CA 1.049 54.088 53.050 -0.018 0.000 0.707 642 N CB -1.194 37.279 38.487 -0.023 0.000 1.054 642 N HN 0.677 nan 8.380 nan 0.000 0.555 643 R N 0.781 121.269 120.500 -0.020 0.000 2.421 643 R HA 0.394 4.730 4.340 -0.007 0.000 0.305 643 R C 0.433 176.677 176.300 -0.093 0.000 1.039 643 R CA 0.150 56.230 56.100 -0.035 0.000 1.003 643 R CB 0.351 30.668 30.300 0.029 0.000 0.959 643 R HN 0.205 nan 8.270 nan 0.000 0.427 644 A N 4.330 127.013 122.820 -0.229 0.000 2.498 644 A HA 0.117 4.433 4.320 -0.007 0.000 0.239 644 A C -0.208 177.307 177.584 -0.115 0.000 1.068 644 A CA 0.236 52.065 52.037 -0.347 0.000 0.766 644 A CB 0.429 18.762 19.000 -1.112 0.000 1.003 644 A HN 0.867 nan 8.150 nan 0.000 0.497 645 E N 0.720 120.963 120.200 0.072 0.000 2.335 645 E HA 0.080 4.426 4.350 -0.007 0.000 0.280 645 E C 0.507 177.171 176.600 0.106 0.000 0.918 645 E CA -0.425 56.048 56.400 0.121 0.000 0.765 645 E CB 1.443 31.162 29.700 0.031 0.000 1.218 645 E HN 0.906 nan 8.360 nan 0.000 0.425 646 E N 2.352 122.549 120.200 -0.006 0.000 2.149 646 E HA -0.323 4.022 4.350 -0.007 0.000 0.215 646 E C -0.291 176.030 176.600 -0.465 0.000 1.055 646 E CA 2.248 58.414 56.400 -0.389 0.000 0.870 646 E CB -0.014 29.602 29.700 -0.139 0.000 0.764 646 E HN 0.658 nan 8.360 nan 0.000 0.463 647 D N -1.837 118.435 120.400 -0.213 0.000 3.335 647 D HA -0.148 4.488 4.640 -0.007 0.000 0.254 647 D C 0.130 176.344 176.300 -0.143 0.000 1.055 647 D CA 0.785 54.692 54.000 -0.154 0.000 0.971 647 D CB -1.142 39.567 40.800 -0.152 0.000 0.990 647 D HN 0.341 nan 8.370 nan 0.000 0.423 648 A N 2.355 125.121 122.820 -0.090 0.000 1.968 648 A HA 0.014 4.329 4.320 -0.007 0.000 0.217 648 A C 2.512 180.072 177.584 -0.040 0.000 1.169 648 A CA 1.115 53.113 52.037 -0.064 0.000 0.638 648 A CB -0.150 18.829 19.000 -0.035 0.000 0.812 648 A HN 0.530 nan 8.150 nan 0.000 0.446 649 L N -2.138 119.074 121.223 -0.019 0.000 2.027 649 L HA -0.171 4.165 4.340 -0.007 0.000 0.206 649 L C 2.568 179.439 176.870 0.000 0.000 1.074 649 L CA 1.777 56.613 54.840 -0.006 0.000 0.745 649 L CB -0.619 41.444 42.059 0.007 0.000 0.898 649 L HN 0.585 nan 8.230 nan 0.000 0.433 650 Y N 1.383 121.636 120.300 -0.079 0.000 2.114 650 Y HA -0.247 4.298 4.550 -0.008 0.000 0.284 650 Y C 2.333 178.182 175.900 -0.087 0.000 1.143 650 Y CA 1.701 59.755 58.100 -0.078 0.000 1.135 650 Y CB -0.237 38.167 38.460 -0.093 0.000 0.980 650 Y HN 0.205 nan 8.280 nan 0.000 0.499 651 N N -0.263 118.396 118.700 -0.069 0.000 2.635 651 N HA -0.117 4.619 4.740 -0.007 0.000 0.191 651 N C 1.561 177.010 175.510 -0.101 0.000 1.155 651 N CA 1.138 54.113 53.050 -0.125 0.000 0.927 651 N CB -0.248 38.109 38.487 -0.217 0.000 0.976 651 N HN 0.273 nan 8.380 nan 0.000 0.448 652 S N -0.190 115.438 115.700 -0.119 0.000 2.496 652 S HA 0.051 4.516 4.470 -0.007 0.000 0.224 652 S C 0.624 175.157 174.600 -0.113 0.000 0.996 652 S CA 0.337 58.487 58.200 -0.084 0.000 0.927 652 S CB 0.342 63.505 63.200 -0.061 0.000 0.774 652 S HN 0.341 nan 8.310 nan 0.000 0.524 653 K N 1.261 121.540 120.400 -0.201 0.000 2.633 653 K HA 0.214 4.530 4.320 -0.007 0.000 0.320 653 K C -3.413 172.954 176.600 -0.389 0.000 1.312 653 K CA -1.006 55.158 56.287 -0.205 0.000 1.081 653 K CB 0.847 33.268 32.500 -0.131 0.000 1.406 653 K HN -0.153 nan 8.250 nan 0.000 0.519 654 P HA 0.137 nan 4.420 nan 0.000 0.269 654 P C -0.411 176.693 177.300 -0.327 0.000 1.209 654 P CA -0.229 62.432 63.100 -0.732 0.000 0.776 654 P CB 1.126 32.673 31.700 -0.255 0.000 0.876 655 T N -1.116 113.334 114.554 -0.173 0.000 3.041 655 T HA 0.111 4.456 4.350 -0.007 0.000 0.276 655 T C 0.287 175.076 174.700 0.148 0.000 0.948 655 T CA 0.074 62.190 62.100 0.026 0.000 0.885 655 T CB -0.157 68.731 68.868 0.033 0.000 1.175 655 T HN 0.279 nan 8.240 nan 0.000 0.529 656 N N 2.390 121.262 118.700 0.288 0.000 2.425 656 N HA 0.335 5.070 4.740 -0.007 0.000 0.268 656 N C -2.165 173.449 175.510 0.172 0.000 0.991 656 N CA -2.247 50.928 53.050 0.209 0.000 0.931 656 N CB 2.059 40.663 38.487 0.195 0.000 1.130 656 N HN -0.135 nan 8.380 nan 0.000 0.493 657 P HA -0.027 nan 4.420 nan 0.000 0.220 657 P C 0.760 178.121 177.300 0.102 0.000 1.148 657 P CA 0.782 63.938 63.100 0.093 0.000 0.803 657 P CB 0.251 31.991 31.700 0.067 0.000 0.782 658 A N -0.319 122.559 122.820 0.097 0.000 1.873 658 A HA -0.123 4.193 4.320 -0.007 0.000 0.218 658 A C 1.129 178.779 177.584 0.110 0.000 1.193 658 A CA 1.454 53.544 52.037 0.089 0.000 0.629 658 A CB -1.364 17.678 19.000 0.069 0.000 0.826 658 A HN 0.254 nan 8.150 nan 0.000 0.447 659 I N -4.138 116.514 120.570 0.137 0.000 2.530 659 I HA 0.492 4.657 4.170 -0.007 0.000 0.297 659 I C 0.765 177.041 176.117 0.265 0.000 1.011 659 I CA -0.207 61.194 61.300 0.169 0.000 1.107 659 I CB 2.084 40.140 38.000 0.095 0.000 1.285 659 I HN -0.066 nan 8.210 nan 0.000 0.436 660 T N 2.216 116.931 114.554 0.268 0.000 2.990 660 T HA 0.195 4.540 4.350 -0.007 0.000 0.250 660 T C -0.656 174.278 174.700 0.389 0.000 1.041 660 T CA 0.603 62.870 62.100 0.279 0.000 1.010 660 T CB 0.069 69.048 68.868 0.185 0.000 1.003 660 T HN 0.548 nan 8.240 nan 0.000 0.499 661 Y N 1.842 122.284 120.300 0.236 0.000 2.517 661 Y HA 0.652 5.198 4.550 -0.006 0.000 0.346 661 Y C -0.146 175.875 175.900 0.202 0.000 1.113 661 Y CA -1.429 56.793 58.100 0.203 0.000 1.295 661 Y CB 0.163 38.715 38.460 0.153 0.000 1.094 661 Y HN 0.185 nan 8.280 nan 0.000 0.608 662 A N 2.933 125.733 122.820 -0.033 0.000 2.327 662 A HA 0.563 4.879 4.320 -0.007 0.000 0.255 662 A C -1.565 175.881 177.584 -0.229 0.000 1.099 662 A CA 0.160 52.144 52.037 -0.089 0.000 0.801 662 A CB 0.363 19.120 19.000 -0.404 0.000 1.062 662 A HN 0.662 nan 8.150 nan 0.000 0.496 663 Y N -0.777 119.495 120.300 -0.045 0.000 2.536 663 Y HA 0.564 5.110 4.550 -0.007 0.000 0.347 663 Y C 0.224 176.088 175.900 -0.060 0.000 1.000 663 Y CA -0.537 57.551 58.100 -0.021 0.000 1.051 663 Y CB 2.162 40.682 38.460 0.100 0.000 1.259 663 Y HN 0.711 nan 8.280 nan 0.000 0.468 664 K N 0.463 120.906 120.400 0.071 0.000 2.221 664 K HA 0.695 5.011 4.320 -0.007 0.000 0.258 664 K C -0.392 176.215 176.600 0.012 0.000 0.944 664 K CA -0.692 55.602 56.287 0.012 0.000 0.823 664 K CB 1.250 33.739 32.500 -0.019 0.000 1.113 664 K HN 0.893 nan 8.250 nan 0.000 0.431 665 G N 5.742 114.539 108.800 -0.005 0.000 2.655 665 G HA2 0.378 4.334 3.960 -0.007 0.000 0.334 665 G HA3 0.378 4.334 3.960 -0.007 0.000 0.334 665 G C -0.133 174.761 174.900 -0.011 0.000 1.099 665 G CA -0.622 44.466 45.100 -0.019 0.000 1.075 665 G HN 0.677 nan 8.290 nan 0.000 0.463 666 I N -1.607 118.958 120.570 -0.009 0.000 2.793 666 I HA 0.667 4.833 4.170 -0.007 0.000 0.313 666 I C -0.118 176.007 176.117 0.013 0.000 0.998 666 I CA -1.340 59.961 61.300 0.001 0.000 1.140 666 I CB 1.766 39.766 38.000 -0.001 0.000 1.327 666 I HN 0.027 nan 8.210 nan 0.000 0.491 667 K N 2.092 122.505 120.400 0.020 0.000 2.154 667 K HA 0.729 5.044 4.320 -0.007 0.000 0.264 667 K C -0.606 176.013 176.600 0.031 0.000 1.008 667 K CA -0.545 55.764 56.287 0.035 0.000 0.937 667 K CB 1.542 34.064 32.500 0.037 0.000 1.002 667 K HN 0.820 nan 8.250 nan 0.000 0.469 668 A N 2.035 124.886 122.820 0.052 0.000 2.556 668 A HA 0.570 4.886 4.320 -0.007 0.000 0.294 668 A C -1.462 176.143 177.584 0.035 0.000 1.091 668 A CA -0.714 51.347 52.037 0.040 0.000 0.704 668 A CB 1.596 20.635 19.000 0.064 0.000 1.300 668 A HN 0.627 nan 8.150 nan 0.000 0.406 669 K N 0.332 120.721 120.400 -0.017 0.000 2.422 669 K HA 0.656 4.972 4.320 -0.007 0.000 0.251 669 K C -1.412 175.180 176.600 -0.014 0.000 0.933 669 K CA -0.292 55.959 56.287 -0.060 0.000 0.798 669 K CB 2.131 34.514 32.500 -0.196 0.000 1.238 669 K HN 0.679 nan 8.250 nan 0.000 0.428 670 T N 3.625 118.215 114.554 0.061 0.000 2.770 670 T HA 0.355 4.701 4.350 -0.007 0.000 0.283 670 T C -0.894 173.809 174.700 0.004 0.000 0.988 670 T CA -0.665 61.467 62.100 0.053 0.000 0.957 670 T CB 0.977 69.971 68.868 0.209 0.000 0.930 670 T HN 0.383 nan 8.240 nan 0.000 0.443 671 K N 1.667 122.008 120.400 -0.099 0.000 2.156 671 K HA 0.807 5.123 4.320 -0.007 0.000 0.254 671 K C 0.106 176.454 176.600 -0.420 0.000 0.950 671 K CA -0.855 55.304 56.287 -0.214 0.000 0.849 671 K CB 2.036 34.519 32.500 -0.028 0.000 1.100 671 K HN 0.804 nan 8.250 nan 0.000 0.434 672 G N 1.195 109.465 108.800 -0.884 0.000 2.338 672 G HA2 0.349 4.305 3.960 -0.007 0.000 0.295 672 G HA3 0.349 4.305 3.960 -0.007 0.000 0.295 672 G C -2.190 172.015 174.900 -1.159 0.000 1.461 672 G CA -0.911 43.621 45.100 -0.947 0.000 0.817 672 G HN 0.545 nan 8.290 nan 0.000 0.556 673 Y N -1.412 118.700 120.300 -0.314 0.000 2.581 673 Y HA 0.899 5.445 4.550 -0.007 0.000 0.345 673 Y C -0.575 175.515 175.900 0.316 0.000 1.036 673 Y CA -1.415 56.712 58.100 0.044 0.000 1.042 673 Y CB 2.311 40.896 38.460 0.209 0.000 1.289 673 Y HN 0.723 nan 8.280 nan 0.000 0.471 674 E N 1.190 121.713 120.200 0.537 0.000 2.304 674 E HA 0.766 5.112 4.350 -0.007 0.000 0.277 674 E C -1.902 174.921 176.600 0.371 0.000 0.898 674 E CA -0.989 55.652 56.400 0.402 0.000 0.764 674 E CB 1.967 31.865 29.700 0.330 0.000 1.216 674 E HN 1.045 nan 8.360 nan 0.000 0.419 675 A N 4.200 127.224 122.820 0.340 0.000 2.356 675 A HA 0.673 4.989 4.320 -0.007 0.000 0.310 675 A C -1.067 176.642 177.584 0.209 0.000 1.075 675 A CA -0.647 51.554 52.037 0.273 0.000 0.746 675 A CB 1.059 20.223 19.000 0.274 0.000 1.221 675 A HN 0.624 nan 8.150 nan 0.000 0.443 676 E N 1.658 121.958 120.200 0.167 0.000 2.408 676 E HA 0.738 5.083 4.350 -0.007 0.000 0.275 676 E C -1.467 175.199 176.600 0.110 0.000 0.935 676 E CA -0.702 55.773 56.400 0.125 0.000 0.775 676 E CB 2.543 32.300 29.700 0.096 0.000 1.277 676 E HN 0.568 nan 8.360 nan 0.000 0.455 677 I N 0.991 121.611 120.570 0.083 0.000 2.656 677 I HA 0.429 4.595 4.170 -0.007 0.000 0.292 677 I C -1.738 174.413 176.117 0.055 0.000 1.144 677 I CA -0.263 61.074 61.300 0.061 0.000 1.038 677 I CB 1.851 39.861 38.000 0.018 0.000 1.244 677 I HN 0.799 nan 8.210 nan 0.000 0.420 678 S N 4.867 120.601 115.700 0.058 0.000 2.533 678 S HA 0.997 5.463 4.470 -0.007 0.000 0.271 678 S C -0.422 174.213 174.600 0.058 0.000 1.143 678 S CA 0.015 58.261 58.200 0.078 0.000 0.891 678 S CB 1.709 64.969 63.200 0.101 0.000 1.105 678 S HN 1.684 nan 8.310 nan 0.000 0.468 679 G N 1.548 110.378 108.800 0.049 0.000 2.295 679 G HA2 0.081 4.037 3.960 -0.007 0.000 0.195 679 G HA3 0.081 4.037 3.960 -0.007 0.000 0.195 679 G C -1.140 173.718 174.900 -0.071 0.000 1.269 679 G CA -0.333 44.773 45.100 0.010 0.000 1.170 679 G HN 1.060 nan 8.290 nan 0.000 0.511 680 E N 0.139 120.305 120.200 -0.057 0.000 2.229 680 E HA 0.556 4.902 4.350 -0.007 0.000 0.283 680 E C 0.894 177.417 176.600 -0.130 0.000 1.030 680 E CA -0.548 55.809 56.400 -0.072 0.000 0.836 680 E CB 0.741 30.432 29.700 -0.015 0.000 1.068 680 E HN 0.409 nan 8.360 nan 0.000 0.401 681 L N 3.120 124.216 121.223 -0.213 0.000 2.408 681 L HA 0.386 4.721 4.340 -0.007 0.000 0.215 681 L C 0.476 177.299 176.870 -0.079 0.000 1.081 681 L CA 0.317 54.967 54.840 -0.316 0.000 0.840 681 L CB 0.419 41.974 42.059 -0.841 0.000 1.002 681 L HN 0.583 nan 8.230 nan 0.000 0.468 682 A N -1.873 121.014 122.820 0.113 0.000 2.601 682 A HA 0.479 4.795 4.320 -0.007 0.000 0.291 682 A C -2.322 175.382 177.584 0.201 0.000 1.075 682 A CA -0.816 51.338 52.037 0.195 0.000 0.671 682 A CB 0.359 19.554 19.000 0.324 0.000 1.277 682 A HN -0.218 nan 8.150 nan 0.000 0.417 683 P HA -0.230 nan 4.420 nan 0.000 0.219 683 P C 1.362 178.716 177.300 0.090 0.000 1.159 683 P CA 2.879 66.036 63.100 0.096 0.000 0.944 683 P CB 0.167 31.912 31.700 0.075 0.000 0.792 684 G N -3.893 104.970 108.800 0.105 0.000 3.262 684 G HA2 0.006 3.962 3.960 -0.007 0.000 0.228 684 G HA3 0.006 3.962 3.960 -0.007 0.000 0.228 684 G C -0.763 174.210 174.900 0.122 0.000 1.197 684 G CA -0.172 44.906 45.100 -0.038 0.000 0.819 684 G HN 0.172 nan 8.290 nan 0.000 0.531 685 W N 1.348 122.673 121.300 0.041 0.000 2.499 685 W HA 0.572 5.227 4.660 -0.007 0.000 0.320 685 W C -0.904 175.585 176.519 -0.049 0.000 1.010 685 W CA -1.539 55.858 57.345 0.087 0.000 1.267 685 W CB 1.212 30.740 29.460 0.113 0.000 1.316 685 W HN -0.126 nan 8.180 nan 0.000 0.431 686 Q N 4.021 123.870 119.800 0.082 0.000 2.345 686 Q HA 0.697 5.033 4.340 -0.007 0.000 0.268 686 Q C -0.537 175.330 176.000 -0.222 0.000 1.054 686 Q CA -0.776 54.859 55.803 -0.280 0.000 0.835 686 Q CB 2.779 31.062 28.738 -0.759 0.000 1.339 686 Q HN 0.427 nan 8.270 nan 0.000 0.447 687 V N -1.114 118.719 119.914 -0.136 0.000 3.114 687 V HA 0.664 4.780 4.120 -0.007 0.000 0.308 687 V C -1.134 175.128 176.094 0.279 0.000 1.168 687 V CA -0.982 61.386 62.300 0.113 0.000 1.015 687 V CB 2.307 34.099 31.823 -0.051 0.000 1.050 687 V HN 0.769 nan 8.190 nan 0.000 0.433 688 Q N 1.065 121.066 119.800 0.335 0.000 2.304 688 Q HA 0.844 5.180 4.340 -0.007 0.000 0.270 688 Q C -0.973 175.114 176.000 0.145 0.000 1.035 688 Q CA -0.314 55.613 55.803 0.206 0.000 0.781 688 Q CB 2.063 30.905 28.738 0.174 0.000 1.261 688 Q HN 1.549 nan 8.270 nan 0.000 0.444 689 A N 2.132 125.007 122.820 0.093 0.000 2.587 689 A HA 0.990 5.305 4.320 -0.007 0.000 0.293 689 A C -1.028 176.603 177.584 0.079 0.000 1.087 689 A CA -0.145 51.934 52.037 0.070 0.000 0.692 689 A CB 2.068 21.095 19.000 0.046 0.000 1.291 689 A HN 0.775 nan 8.150 nan 0.000 0.407 690 G N -0.927 107.926 108.800 0.088 0.000 2.720 690 G HA2 0.566 4.522 3.960 -0.007 0.000 0.295 690 G HA3 0.566 4.522 3.960 -0.007 0.000 0.295 690 G C -2.188 172.811 174.900 0.164 0.000 1.437 690 G CA -0.359 44.805 45.100 0.108 0.000 0.886 690 G HN 1.209 nan 8.290 nan 0.000 0.509 691 Y N 0.819 121.162 120.300 0.073 0.000 2.373 691 Y HA 0.685 5.231 4.550 -0.007 0.000 0.336 691 Y C -0.487 175.464 175.900 0.085 0.000 0.979 691 Y CA -0.479 57.671 58.100 0.082 0.000 1.080 691 Y CB 2.462 40.988 38.460 0.110 0.000 1.190 691 Y HN 0.547 nan 8.280 nan 0.000 0.446 692 T N 5.189 119.435 114.554 -0.514 0.000 2.841 692 T HA 0.226 4.571 4.350 -0.007 0.000 0.285 692 T C -1.773 172.635 174.700 -0.485 0.000 0.991 692 T CA -0.532 61.383 62.100 -0.308 0.000 0.966 692 T CB 0.577 69.334 68.868 -0.184 0.000 0.962 692 T HN 0.650 nan 8.240 nan 0.000 0.438 693 H N 2.623 121.381 119.070 -0.520 0.000 2.466 693 H HA 0.687 5.239 4.556 -0.007 0.000 0.338 693 H C -0.516 174.595 175.328 -0.362 0.000 1.091 693 H CA -0.648 55.089 56.048 -0.519 0.000 1.207 693 H CB 0.809 30.087 29.762 -0.808 0.000 1.466 693 H HN 0.583 nan 8.280 nan 0.000 0.493 694 K N 4.154 124.062 120.400 -0.820 0.000 2.508 694 K HA 0.555 4.871 4.320 -0.007 0.000 0.260 694 K C -1.970 174.269 176.600 -0.602 0.000 0.949 694 K CA -0.695 55.237 56.287 -0.591 0.000 0.834 694 K CB 1.449 33.799 32.500 -0.250 0.000 1.365 694 K HN 0.532 nan 8.250 nan 0.000 0.437 695 I N 2.882 123.228 120.570 -0.373 0.000 2.571 695 I HA 0.419 4.585 4.170 -0.007 0.000 0.289 695 I C -1.193 174.821 176.117 -0.172 0.000 1.115 695 I CA -0.959 60.202 61.300 -0.232 0.000 1.045 695 I CB 1.954 39.879 38.000 -0.124 0.000 1.238 695 I HN 0.732 nan 8.210 nan 0.000 0.424 696 I N 6.694 127.153 120.570 -0.187 0.000 2.389 696 I HA 0.506 4.672 4.170 -0.007 0.000 0.288 696 I C -0.746 175.292 176.117 -0.133 0.000 0.999 696 I CA -0.333 60.864 61.300 -0.172 0.000 1.129 696 I CB 0.673 38.505 38.000 -0.280 0.000 1.288 696 I HN 0.610 nan 8.210 nan 0.000 0.444 697 R N 5.069 125.516 120.500 -0.089 0.000 2.711 697 R HA 0.452 4.788 4.340 -0.007 0.000 0.284 697 R C -1.137 175.132 176.300 -0.051 0.000 0.968 697 R CA -0.828 55.236 56.100 -0.061 0.000 0.924 697 R CB 1.636 31.912 30.300 -0.039 0.000 1.162 697 R HN 0.645 nan 8.270 nan 0.000 0.465 698 D N -0.577 119.800 120.400 -0.039 0.000 2.569 698 D HA 0.064 4.700 4.640 -0.007 0.000 0.266 698 D C 0.084 176.373 176.300 -0.019 0.000 1.164 698 D CA -0.654 53.332 54.000 -0.024 0.000 1.071 698 D CB 0.458 41.245 40.800 -0.020 0.000 1.183 698 D HN 0.249 nan 8.370 nan 0.000 0.613 699 D N -1.332 119.062 120.400 -0.011 0.000 2.403 699 D HA -0.088 4.548 4.640 -0.007 0.000 0.227 699 D C 1.373 177.666 176.300 -0.013 0.000 0.995 699 D CA 0.792 54.787 54.000 -0.009 0.000 0.928 699 D CB -0.159 40.639 40.800 -0.003 0.000 0.887 699 D HN 0.396 nan 8.370 nan 0.000 0.529 700 S N -1.811 113.879 115.700 -0.017 0.000 2.524 700 S HA 0.227 4.693 4.470 -0.007 0.000 0.216 700 S C 1.804 176.393 174.600 -0.017 0.000 0.987 700 S CA 0.707 58.895 58.200 -0.019 0.000 0.909 700 S CB 0.610 63.794 63.200 -0.026 0.000 0.781 700 S HN 0.227 nan 8.310 nan 0.000 0.521 701 G N 2.141 110.931 108.800 -0.017 0.000 2.205 701 G HA2 -0.329 3.627 3.960 -0.007 0.000 0.261 701 G HA3 -0.329 3.627 3.960 -0.007 0.000 0.261 701 G C 0.016 174.911 174.900 -0.009 0.000 0.980 701 G CA 0.396 45.488 45.100 -0.013 0.000 0.632 701 G HN 0.971 nan 8.290 nan 0.000 0.533 702 K N 1.214 121.608 120.400 -0.011 0.000 2.270 702 K HA 0.512 4.827 4.320 -0.007 0.000 0.276 702 K C 0.361 176.962 176.600 0.001 0.000 1.023 702 K CA -0.500 55.787 56.287 0.000 0.000 0.955 702 K CB 1.000 33.492 32.500 -0.012 0.000 0.975 702 K HN 0.201 nan 8.250 nan 0.000 0.471 703 K N 1.410 121.830 120.400 0.035 0.000 2.380 703 K HA 0.140 4.455 4.320 -0.007 0.000 0.267 703 K C -0.384 176.196 176.600 -0.033 0.000 0.990 703 K CA -0.365 55.932 56.287 0.016 0.000 0.946 703 K CB 1.082 33.652 32.500 0.115 0.000 0.937 703 K HN 0.397 nan 8.250 nan 0.000 0.491 704 V N 0.339 120.185 119.914 -0.114 0.000 3.182 704 V HA 0.098 4.213 4.120 -0.007 0.000 0.308 704 V C -0.762 175.189 176.094 -0.238 0.000 1.240 704 V CA -0.634 61.581 62.300 -0.140 0.000 1.063 704 V CB 2.225 33.981 31.823 -0.112 0.000 1.076 704 V HN 0.955 nan 8.190 nan 0.000 0.446 705 S N 0.862 116.433 115.700 -0.214 0.000 3.491 705 S HA -0.182 4.283 4.470 -0.007 0.000 0.371 705 S C 1.050 175.378 174.600 -0.452 0.000 0.980 705 S CA 1.156 59.181 58.200 -0.291 0.000 1.204 705 S CB -1.229 61.742 63.200 -0.380 0.000 0.915 705 S HN 1.339 nan 8.310 nan 0.000 0.482 706 T N -2.976 111.306 114.554 -0.454 0.000 3.194 706 T HA 0.018 4.364 4.350 -0.007 0.000 0.251 706 T C 0.938 175.198 174.700 -0.734 0.000 1.132 706 T CA 0.199 61.788 62.100 -0.852 0.000 1.028 706 T CB -0.260 67.854 68.868 -1.257 0.000 0.976 706 T HN 0.762 nan 8.240 nan 0.000 0.535 707 W N 1.604 122.564 121.300 -0.566 0.000 2.863 707 W HA 0.304 4.960 4.660 -0.006 0.000 0.258 707 W C 0.363 176.608 176.519 -0.456 0.000 1.298 707 W CA -0.278 56.840 57.345 -0.378 0.000 1.451 707 W CB 0.234 29.608 29.460 -0.145 0.000 1.107 707 W HN 0.336 nan 8.180 nan 0.000 0.641 708 E N 3.055 122.787 120.200 -0.779 0.000 2.223 708 E HA 0.114 4.460 4.350 -0.007 0.000 0.282 708 E C -2.143 174.054 176.600 -0.672 0.000 1.046 708 E CA -2.172 53.705 56.400 -0.872 0.000 0.857 708 E CB 1.128 30.152 29.700 -1.127 0.000 1.055 708 E HN -0.205 nan 8.360 nan 0.000 0.409 709 P HA -0.017 nan 4.420 nan 0.000 0.272 709 P C -0.225 176.818 177.300 -0.428 0.000 1.223 709 P CA 0.192 62.986 63.100 -0.511 0.000 0.784 709 P CB 0.803 32.171 31.700 -0.553 0.000 0.923 710 Q N 0.019 119.626 119.800 -0.322 0.000 2.311 710 Q HA 0.026 4.361 4.340 -0.007 0.000 0.203 710 Q C -0.104 175.742 176.000 -0.257 0.000 0.954 710 Q CA 1.034 56.666 55.803 -0.286 0.000 0.885 710 Q CB 0.203 28.864 28.738 -0.129 0.000 0.963 710 Q HN 0.555 nan 8.270 nan 0.000 0.471 711 D N 0.716 120.973 120.400 -0.238 0.000 2.896 711 D HA 0.194 4.830 4.640 -0.007 0.000 0.241 711 D C -0.770 175.281 176.300 -0.415 0.000 1.188 711 D CA -0.218 53.662 54.000 -0.199 0.000 0.879 711 D CB 1.759 42.676 40.800 0.194 0.000 1.553 711 D HN 0.067 nan 8.370 nan 0.000 0.515 712 Q N 0.515 120.018 119.800 -0.495 0.000 2.416 712 Q HA 0.728 5.063 4.340 -0.007 0.000 0.281 712 Q C -1.824 173.975 176.000 -0.335 0.000 1.067 712 Q CA -1.154 54.395 55.803 -0.424 0.000 0.809 712 Q CB 2.784 31.281 28.738 -0.402 0.000 1.418 712 Q HN 0.293 nan 8.270 nan 0.000 0.411 713 L N 0.625 121.795 121.223 -0.090 0.000 2.436 713 L HA 0.724 5.059 4.340 -0.007 0.000 0.268 713 L C -1.656 175.202 176.870 -0.021 0.000 0.974 713 L CA -0.013 54.860 54.840 0.056 0.000 0.826 713 L CB 2.736 44.943 42.059 0.245 0.000 1.291 713 L HN 0.796 nan 8.230 nan 0.000 0.406 714 S N 5.016 120.709 115.700 -0.011 0.000 2.538 714 S HA 0.811 5.277 4.470 -0.007 0.000 0.288 714 S C -1.350 173.201 174.600 -0.082 0.000 1.108 714 S CA -0.478 57.680 58.200 -0.070 0.000 0.971 714 S CB 1.723 64.931 63.200 0.014 0.000 1.041 714 S HN 0.709 nan 8.310 nan 0.000 0.483 715 L N 3.693 124.744 121.223 -0.286 0.000 2.491 715 L HA 0.581 4.917 4.340 -0.007 0.000 0.267 715 L C -2.188 174.393 176.870 -0.481 0.000 0.971 715 L CA -0.467 54.253 54.840 -0.200 0.000 0.857 715 L CB 0.861 42.886 42.059 -0.057 0.000 1.226 715 L HN 0.690 nan 8.230 nan 0.000 0.408 716 Y N 2.762 123.054 120.300 -0.013 0.000 2.376 716 Y HA 0.710 5.256 4.550 -0.007 0.000 0.340 716 Y C 0.225 176.294 175.900 0.280 0.000 0.965 716 Y CA -0.524 57.559 58.100 -0.029 0.000 1.078 716 Y CB 2.504 40.664 38.460 -0.499 0.000 1.193 716 Y HN 0.448 nan 8.280 nan 0.000 0.452 717 T N 1.996 116.930 114.554 0.633 0.000 2.900 717 T HA 0.712 5.058 4.350 -0.007 0.000 0.303 717 T C -1.268 173.838 174.700 0.678 0.000 1.142 717 T CA -0.644 61.823 62.100 0.611 0.000 1.007 717 T CB 0.941 70.093 68.868 0.473 0.000 1.156 717 T HN 0.704 nan 8.240 nan 0.000 0.490 718 S N 2.525 118.533 115.700 0.512 0.000 2.588 718 S HA 0.771 5.237 4.470 -0.007 0.000 0.275 718 S C -1.886 172.902 174.600 0.313 0.000 1.130 718 S CA -0.790 57.614 58.200 0.341 0.000 0.855 718 S CB 1.855 65.211 63.200 0.260 0.000 1.116 718 S HN 0.758 nan 8.310 nan 0.000 0.472 719 Y N 1.212 121.496 120.300 -0.026 0.000 2.346 719 Y HA 0.568 5.114 4.550 -0.007 0.000 0.332 719 Y C -0.797 174.938 175.900 -0.276 0.000 0.985 719 Y CA -0.833 57.130 58.100 -0.230 0.000 1.112 719 Y CB 1.553 39.685 38.460 -0.547 0.000 1.170 719 Y HN 0.799 nan 8.280 nan 0.000 0.447 720 K N 6.548 126.469 120.400 -0.799 0.000 2.234 720 K HA 0.274 4.590 4.320 -0.007 0.000 0.277 720 K C -1.082 174.947 176.600 -0.951 0.000 1.038 720 K CA -0.301 55.618 56.287 -0.612 0.000 0.888 720 K CB 0.358 32.667 32.500 -0.318 0.000 1.091 720 K HN 0.618 nan 8.250 nan 0.000 0.467 721 F N 2.060 121.684 119.950 -0.544 0.000 2.403 721 F HA 0.191 4.713 4.527 -0.007 0.000 0.320 721 F C 0.947 176.617 175.800 -0.218 0.000 1.176 721 F CA 0.169 57.943 58.000 -0.376 0.000 1.206 721 F CB 0.556 39.473 39.000 -0.139 0.000 1.235 721 F HN 0.324 nan 8.300 nan 0.000 0.565 722 K N -0.011 120.462 120.400 0.121 0.000 2.400 722 K HA 0.700 5.016 4.320 -0.007 0.000 0.246 722 K C 0.115 176.760 176.600 0.075 0.000 0.995 722 K CA 0.170 56.493 56.287 0.059 0.000 0.840 722 K CB 1.627 34.145 32.500 0.030 0.000 1.293 722 K HN 0.740 nan 8.250 nan 0.000 0.445 723 G N 1.192 110.015 108.800 0.039 0.000 2.509 723 G HA2 -0.306 3.650 3.960 -0.007 0.000 0.259 723 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.259 723 G C 0.938 175.851 174.900 0.022 0.000 1.169 723 G CA 0.774 45.892 45.100 0.031 0.000 0.953 723 G HN 1.058 nan 8.290 nan 0.000 0.563 724 A N -0.410 122.420 122.820 0.016 0.000 1.940 724 A HA 0.028 4.343 4.320 -0.007 0.000 0.221 724 A C 2.184 179.776 177.584 0.013 0.000 1.190 724 A CA 3.125 55.167 52.037 0.009 0.000 0.647 724 A CB -0.765 18.233 19.000 -0.004 0.000 0.821 724 A HN 1.656 nan 8.150 nan 0.000 0.457 725 L N -1.751 119.472 121.223 -0.000 0.000 3.108 725 L HA 0.359 4.695 4.340 -0.007 0.000 0.251 725 L C 0.260 177.145 176.870 0.025 0.000 1.315 725 L CA 0.309 55.150 54.840 0.002 0.000 1.048 725 L CB -0.076 41.916 42.059 -0.112 0.000 1.432 725 L HN 0.270 nan 8.230 nan 0.000 0.543 726 D N -0.691 119.711 120.400 0.004 0.000 2.378 726 D HA -0.151 4.485 4.640 -0.007 0.000 0.227 726 D C 1.310 177.549 176.300 -0.101 0.000 1.012 726 D CA 0.684 54.672 54.000 -0.021 0.000 0.905 726 D CB 0.142 40.927 40.800 -0.025 0.000 0.895 726 D HN 0.374 nan 8.370 nan 0.000 0.532 727 K N -0.675 119.604 120.400 -0.202 0.000 2.358 727 K HA 0.205 4.521 4.320 -0.007 0.000 0.197 727 K C -0.248 176.024 176.600 -0.545 0.000 1.025 727 K CA -0.396 55.621 56.287 -0.450 0.000 1.104 727 K CB 0.554 32.623 32.500 -0.717 0.000 0.855 727 K HN 0.148 nan 8.250 nan 0.000 0.531 728 L N 1.103 122.214 121.223 -0.187 0.000 2.280 728 L HA 0.273 4.609 4.340 -0.007 0.000 0.287 728 L C -0.930 176.015 176.870 0.125 0.000 1.023 728 L CA 0.092 54.966 54.840 0.057 0.000 0.819 728 L CB 1.666 43.862 42.059 0.229 0.000 1.212 728 L HN -0.169 nan 8.230 nan 0.000 0.420 729 T N 4.659 119.252 114.554 0.064 0.000 2.749 729 T HA 0.529 4.875 4.350 -0.007 0.000 0.287 729 T C -0.482 174.273 174.700 0.091 0.000 0.970 729 T CA -0.251 61.868 62.100 0.032 0.000 0.980 729 T CB 1.304 70.159 68.868 -0.022 0.000 0.924 729 T HN 0.380 nan 8.240 nan 0.000 0.456 730 V N 2.672 122.660 119.914 0.123 0.000 2.667 730 V HA 0.944 5.059 4.120 -0.007 0.000 0.308 730 V C 0.334 176.500 176.094 0.120 0.000 1.048 730 V CA -0.221 62.172 62.300 0.155 0.000 0.928 730 V CB 2.013 34.011 31.823 0.291 0.000 1.004 730 V HN 1.053 nan 8.190 nan 0.000 0.444 731 G N 2.075 110.941 108.800 0.111 0.000 2.742 731 G HA2 0.707 4.662 3.960 -0.007 0.000 0.296 731 G HA3 0.707 4.662 3.960 -0.007 0.000 0.296 731 G C -0.810 174.226 174.900 0.227 0.000 1.436 731 G CA 0.025 45.221 45.100 0.160 0.000 0.928 731 G HN 1.118 nan 8.290 nan 0.000 0.520 732 G N -1.384 107.642 108.800 0.378 0.000 2.694 732 G HA2 0.978 4.933 3.960 -0.007 0.000 0.290 732 G HA3 0.978 4.933 3.960 -0.007 0.000 0.290 732 G C -0.546 174.646 174.900 0.485 0.000 1.386 732 G CA -0.156 45.167 45.100 0.371 0.000 0.872 732 G HN 1.536 nan 8.290 nan 0.000 0.475 733 G N -1.691 107.294 108.800 0.308 0.000 2.703 733 G HA2 0.822 4.778 3.960 -0.007 0.000 0.294 733 G HA3 0.822 4.778 3.960 -0.007 0.000 0.294 733 G C -1.273 173.533 174.900 -0.157 0.000 1.451 733 G CA 0.331 45.399 45.100 -0.054 0.000 0.869 733 G HN 1.677 nan 8.290 nan 0.000 0.516 734 A N 0.608 123.165 122.820 -0.438 0.000 2.486 734 A HA 0.919 5.234 4.320 -0.007 0.000 0.300 734 A C -0.701 176.767 177.584 -0.194 0.000 1.048 734 A CA -0.834 51.151 52.037 -0.086 0.000 0.696 734 A CB 2.246 21.356 19.000 0.184 0.000 1.278 734 A HN 1.220 nan 8.150 nan 0.000 0.405 735 R N 1.172 121.673 120.500 0.002 0.000 2.476 735 R HA 0.578 4.913 4.340 -0.007 0.000 0.305 735 R C -1.925 174.301 176.300 -0.124 0.000 0.965 735 R CA -0.317 55.735 56.100 -0.081 0.000 0.867 735 R CB 0.824 31.071 30.300 -0.087 0.000 1.176 735 R HN 0.843 nan 8.270 nan 0.000 0.447 736 W N 5.886 126.868 121.300 -0.530 0.000 2.573 736 W HA 0.441 5.097 4.660 -0.007 0.000 0.326 736 W C -1.251 174.822 176.519 -0.744 0.000 1.049 736 W CA -0.348 56.421 57.345 -0.960 0.000 1.220 736 W CB 1.510 30.003 29.460 -1.612 0.000 1.373 736 W HN 0.725 nan 8.180 nan 0.000 0.507 737 Q N 4.848 123.542 119.800 -1.843 0.000 2.359 737 Q HA 0.714 5.049 4.340 -0.007 0.000 0.274 737 Q C -0.088 174.672 176.000 -2.066 0.000 1.074 737 Q CA -1.036 53.688 55.803 -1.800 0.000 0.810 737 Q CB 1.969 30.054 28.738 -1.089 0.000 1.342 737 Q HN 0.617 nan 8.270 nan 0.000 0.427 738 G N 1.764 109.524 108.800 -1.732 0.000 2.516 738 G HA2 0.224 4.179 3.960 -0.007 0.000 0.276 738 G HA3 0.224 4.179 3.960 -0.007 0.000 0.276 738 G C -0.601 174.046 174.900 -0.422 0.000 1.390 738 G CA -0.824 43.751 45.100 -0.876 0.000 1.050 738 G HN 0.535 nan 8.290 nan 0.000 0.519 739 K N -0.140 120.189 120.400 -0.118 0.000 2.543 739 K HA 0.213 4.529 4.320 -0.007 0.000 0.279 739 K C 0.245 176.866 176.600 0.035 0.000 1.001 739 K CA 0.689 57.007 56.287 0.052 0.000 1.088 739 K CB 0.355 32.964 32.500 0.182 0.000 0.863 739 K HN 0.594 nan 8.250 nan 0.000 0.488 740 S N 1.796 117.518 115.700 0.036 0.000 2.549 740 S HA 0.815 5.280 4.470 -0.007 0.000 0.280 740 S C -1.388 173.358 174.600 0.244 0.000 1.109 740 S CA -1.243 56.874 58.200 -0.138 0.000 0.905 740 S CB 0.961 63.743 63.200 -0.697 0.000 1.081 740 S HN 0.716 nan 8.310 nan 0.000 0.477 741 W N 0.211 121.581 121.300 0.118 0.000 3.042 741 W HA 0.792 5.448 4.660 -0.007 0.000 0.342 741 W C -1.743 175.021 176.519 0.408 0.000 1.240 741 W CA -0.804 56.723 57.345 0.303 0.000 1.166 741 W CB 1.003 30.566 29.460 0.171 0.000 1.469 741 W HN 0.592 nan 8.180 nan 0.000 0.579 742 Q N 2.208 122.344 119.800 0.560 0.000 2.331 742 Q HA 0.342 4.678 4.340 -0.007 0.000 0.272 742 Q C -0.832 175.444 176.000 0.460 0.000 1.062 742 Q CA -1.063 54.957 55.803 0.361 0.000 0.806 742 Q CB 2.616 31.445 28.738 0.153 0.000 1.312 742 Q HN 0.518 nan 8.270 nan 0.000 0.431 743 M N 2.790 122.639 119.600 0.416 0.000 2.105 743 M HA 0.276 4.752 4.480 -0.007 0.000 0.350 743 M C 0.051 176.728 176.300 0.627 0.000 1.308 743 M CA -0.380 55.219 55.300 0.498 0.000 1.108 743 M CB 0.098 32.890 32.600 0.320 0.000 1.622 743 M HN 0.436 nan 8.290 nan 0.000 0.468 744 V N 3.871 124.164 119.914 0.631 0.000 2.864 744 V HA 0.568 4.683 4.120 -0.007 0.000 0.314 744 V C -1.685 174.541 176.094 0.219 0.000 1.073 744 V CA -0.857 61.700 62.300 0.429 0.000 0.956 744 V CB 2.366 34.294 31.823 0.175 0.000 1.023 744 V HN 0.724 nan 8.190 nan 0.000 0.435 745 Y N 4.353 124.398 120.300 -0.425 0.000 2.350 745 Y HA 0.475 5.021 4.550 -0.008 0.000 0.340 745 Y C 0.492 176.128 175.900 -0.441 0.000 1.006 745 Y CA -0.285 57.312 58.100 -0.839 0.000 1.166 745 Y CB 1.020 38.707 38.460 -1.288 0.000 1.168 745 Y HN 0.902 nan 8.280 nan 0.000 0.502 746 N N 5.585 123.699 118.700 -0.975 0.000 2.521 746 N HA -0.032 4.704 4.740 -0.007 0.000 0.236 746 N C 0.560 175.483 175.510 -0.979 0.000 1.067 746 N CA 0.214 52.571 53.050 -1.154 0.000 0.939 746 N CB 0.148 37.805 38.487 -1.383 0.000 1.201 746 N HN 0.900 nan 8.380 nan 0.000 0.511 747 N N 4.774 123.143 118.700 -0.552 0.000 2.043 747 N HA -0.062 4.674 4.740 -0.007 0.000 0.193 747 N C -1.163 174.167 175.510 -0.301 0.000 1.037 747 N CA 1.416 54.303 53.050 -0.272 0.000 0.851 747 N CB -0.692 37.732 38.487 -0.105 0.000 1.027 747 N HN 0.438 nan 8.380 nan 0.000 0.422 748 P HA -0.038 nan 4.420 nan 0.000 0.221 748 P C 0.653 177.795 177.300 -0.264 0.000 1.145 748 P CA 1.339 64.281 63.100 -0.264 0.000 0.795 748 P CB 0.073 31.617 31.700 -0.259 0.000 0.775 749 R N -2.081 118.200 120.500 -0.364 0.000 2.397 749 R HA 0.251 4.586 4.340 -0.007 0.000 0.241 749 R C 0.214 176.308 176.300 -0.344 0.000 0.914 749 R CA 0.074 55.982 56.100 -0.321 0.000 1.071 749 R CB 0.067 30.165 30.300 -0.338 0.000 1.116 749 R HN -0.135 nan 8.270 nan 0.000 0.524 750 S N 1.385 116.823 115.700 -0.437 0.000 3.631 750 S HA -0.204 4.262 4.470 -0.007 0.000 0.366 750 S C -0.497 173.815 174.600 -0.479 0.000 0.993 750 S CA 1.335 59.310 58.200 -0.376 0.000 1.167 750 S CB -1.124 62.025 63.200 -0.086 0.000 0.909 750 S HN 0.614 nan 8.310 nan 0.000 0.478 751 R N -1.593 118.354 120.500 -0.921 0.000 2.680 751 R HA 0.568 4.903 4.340 -0.007 0.000 0.269 751 R C -1.326 174.603 176.300 -0.619 0.000 1.026 751 R CA -1.132 54.659 56.100 -0.515 0.000 0.889 751 R CB 0.603 30.751 30.300 -0.254 0.000 1.241 751 R HN 0.146 nan 8.270 nan 0.000 0.463 752 W N 1.728 122.965 121.300 -0.106 0.000 2.272 752 W HA 0.321 4.977 4.660 -0.007 0.000 0.318 752 W C 0.200 176.727 176.519 0.014 0.000 1.255 752 W CA 0.135 57.502 57.345 0.037 0.000 1.200 752 W CB 1.057 30.604 29.460 0.145 0.000 1.170 752 W HN 0.439 nan 8.180 nan 0.000 0.549 753 E N 1.640 122.040 120.200 0.333 0.000 2.336 753 E HA 0.314 4.660 4.350 -0.007 0.000 0.267 753 E C -1.125 175.680 176.600 0.342 0.000 0.906 753 E CA -1.389 55.160 56.400 0.248 0.000 0.781 753 E CB 2.364 32.205 29.700 0.235 0.000 1.261 753 E HN 0.206 nan 8.360 nan 0.000 0.436 754 K N 1.865 122.371 120.400 0.175 0.000 2.213 754 K HA 0.337 4.652 4.320 -0.007 0.000 0.270 754 K C -1.435 175.237 176.600 0.119 0.000 1.002 754 K CA -0.409 56.008 56.287 0.217 0.000 0.868 754 K CB 0.547 33.099 32.500 0.088 0.000 1.093 754 K HN 0.284 nan 8.250 nan 0.000 0.454 755 F N 2.138 122.220 119.950 0.220 0.000 2.361 755 F HA 0.267 4.790 4.527 -0.006 0.000 0.364 755 F C 0.087 176.054 175.800 0.278 0.000 1.117 755 F CA -0.251 57.847 58.000 0.164 0.000 1.071 755 F CB 1.849 40.876 39.000 0.045 0.000 1.188 755 F HN 0.342 nan 8.300 nan 0.000 0.464 756 S N 2.434 118.323 115.700 0.315 0.000 2.541 756 S HA 0.428 4.894 4.470 -0.007 0.000 0.283 756 S C -0.611 174.188 174.600 0.332 0.000 1.196 756 S CA -0.661 57.738 58.200 0.332 0.000 1.062 756 S CB 1.536 64.844 63.200 0.181 0.000 1.009 756 S HN 0.517 nan 8.310 nan 0.000 0.502 757 Q N 2.537 122.535 119.800 0.330 0.000 2.381 757 Q HA 0.258 4.593 4.340 -0.007 0.000 0.263 757 Q C -0.477 175.647 176.000 0.207 0.000 1.030 757 Q CA -0.324 55.652 55.803 0.288 0.000 0.772 757 Q CB 0.549 29.428 28.738 0.234 0.000 1.232 757 Q HN 0.520 nan 8.270 nan 0.000 0.476 758 E N 2.263 122.588 120.200 0.208 0.000 2.438 758 E HA -0.024 4.322 4.350 -0.007 0.000 0.261 758 E C -0.373 176.339 176.600 0.186 0.000 1.103 758 E CA 0.262 56.766 56.400 0.173 0.000 0.959 758 E CB 0.527 30.329 29.700 0.171 0.000 0.958 758 E HN 0.823 nan 8.360 nan 0.000 0.447 759 D N 1.293 121.752 120.400 0.098 0.000 2.423 759 D HA -0.004 4.632 4.640 -0.007 0.000 0.238 759 D C -0.286 176.065 176.300 0.084 0.000 1.142 759 D CA 0.348 54.300 54.000 -0.081 0.000 0.884 759 D CB 0.225 41.010 40.800 -0.025 0.000 1.199 759 D HN 0.342 nan 8.370 nan 0.000 0.438 760 Y N -2.468 117.660 120.300 -0.288 0.000 2.609 760 Y HA 0.612 5.157 4.550 -0.007 0.000 0.336 760 Y C -1.744 174.054 175.900 -0.171 0.000 1.129 760 Y CA -1.797 56.250 58.100 -0.087 0.000 1.040 760 Y CB 0.606 39.033 38.460 -0.055 0.000 1.310 760 Y HN 0.304 nan 8.280 nan 0.000 0.460 761 W N 2.401 123.794 121.300 0.154 0.000 2.516 761 W HA 0.782 5.438 4.660 -0.007 0.000 0.343 761 W C -1.137 175.461 176.519 0.131 0.000 1.094 761 W CA -0.807 56.601 57.345 0.105 0.000 1.250 761 W CB 1.568 31.116 29.460 0.146 0.000 1.308 761 W HN 0.455 nan 8.180 nan 0.000 0.588 762 L N 2.583 123.995 121.223 0.316 0.000 2.385 762 L HA 0.613 4.949 4.340 -0.007 0.000 0.273 762 L C -0.794 176.259 176.870 0.305 0.000 0.990 762 L CA -1.191 53.815 54.840 0.276 0.000 0.821 762 L CB 1.552 43.696 42.059 0.142 0.000 1.279 762 L HN 0.027 nan 8.230 nan 0.000 0.412 763 V N 1.711 121.823 119.914 0.330 0.000 2.495 763 V HA 0.452 4.568 4.120 -0.007 0.000 0.298 763 V C -0.827 175.397 176.094 0.217 0.000 1.031 763 V CA -0.674 61.794 62.300 0.280 0.000 0.871 763 V CB 2.047 34.094 31.823 0.373 0.000 0.988 763 V HN 0.603 nan 8.190 nan 0.000 0.432 764 D N 3.820 124.366 120.400 0.243 0.000 2.252 764 D HA 0.784 5.420 4.640 -0.007 0.000 0.245 764 D C -0.615 175.847 176.300 0.270 0.000 1.009 764 D CA -0.189 53.990 54.000 0.298 0.000 0.870 764 D CB 2.386 43.490 40.800 0.506 0.000 1.251 764 D HN 0.298 nan 8.370 nan 0.000 0.460 765 L N 1.232 122.572 121.223 0.196 0.000 2.376 765 L HA 0.628 4.963 4.340 -0.007 0.000 0.258 765 L C -0.835 176.082 176.870 0.079 0.000 1.013 765 L CA -0.798 54.125 54.840 0.139 0.000 0.822 765 L CB 2.472 44.562 42.059 0.052 0.000 1.388 765 L HN 0.182 nan 8.230 nan 0.000 0.413 766 M N 2.319 121.940 119.600 0.035 0.000 2.414 766 M HA 0.789 5.264 4.480 -0.007 0.000 0.287 766 M C -2.338 173.941 176.300 -0.036 0.000 1.181 766 M CA -0.258 55.005 55.300 -0.062 0.000 0.933 766 M CB 2.246 34.712 32.600 -0.223 0.000 1.732 766 M HN 0.705 nan 8.290 nan 0.000 0.486 767 A N 4.197 126.991 122.820 -0.044 0.000 2.547 767 A HA 0.869 5.184 4.320 -0.007 0.000 0.297 767 A C -1.631 175.963 177.584 0.017 0.000 1.056 767 A CA -0.758 51.288 52.037 0.015 0.000 0.688 767 A CB 1.952 20.981 19.000 0.048 0.000 1.282 767 A HN 0.934 nan 8.150 nan 0.000 0.400 768 R N 0.991 121.521 120.500 0.050 0.000 2.686 768 R HA 0.629 4.965 4.340 -0.007 0.000 0.283 768 R C -2.266 174.112 176.300 0.130 0.000 0.978 768 R CA -0.506 55.631 56.100 0.063 0.000 0.897 768 R CB 1.629 31.932 30.300 0.006 0.000 1.192 768 R HN 0.796 nan 8.270 nan 0.000 0.457 769 Y N 2.132 122.444 120.300 0.019 0.000 2.331 769 Y HA 0.234 4.780 4.550 -0.007 0.000 0.334 769 Y C -0.721 175.191 175.900 0.020 0.000 0.960 769 Y CA -0.612 57.500 58.100 0.021 0.000 1.130 769 Y CB 1.991 40.463 38.460 0.020 0.000 1.164 769 Y HN 0.541 nan 8.280 nan 0.000 0.458 770 Q N 5.935 125.530 119.800 -0.342 0.000 2.553 770 Q HA 0.297 4.632 4.340 -0.007 0.000 0.221 770 Q C 0.182 176.089 176.000 -0.154 0.000 1.219 770 Q CA 0.381 56.076 55.803 -0.181 0.000 0.955 770 Q CB -0.143 28.484 28.738 -0.184 0.000 1.399 770 Q HN 0.898 nan 8.270 nan 0.000 0.551 771 I N 0.105 120.766 120.570 0.152 0.000 2.493 771 I HA -0.080 4.085 4.170 -0.007 0.000 0.254 771 I C 0.604 176.801 176.117 0.134 0.000 1.160 771 I CA 0.628 62.100 61.300 0.286 0.000 1.445 771 I CB 0.023 38.162 38.000 0.231 0.000 1.086 771 I HN 0.339 nan 8.210 nan 0.000 0.433 772 T N -0.765 113.835 114.554 0.077 0.000 2.889 772 T HA 0.119 4.464 4.350 -0.007 0.000 0.315 772 T C 0.036 174.769 174.700 0.055 0.000 1.291 772 T CA -0.652 61.487 62.100 0.065 0.000 1.028 772 T CB 2.192 71.103 68.868 0.072 0.000 1.235 772 T HN -0.095 nan 8.240 nan 0.000 0.491 773 D N 1.144 121.577 120.400 0.055 0.000 2.191 773 D HA -0.117 4.519 4.640 -0.007 0.000 0.195 773 D C 1.520 177.873 176.300 0.087 0.000 1.003 773 D CA 1.588 55.623 54.000 0.058 0.000 0.867 773 D CB 0.306 41.145 40.800 0.065 0.000 0.926 773 D HN 0.424 nan 8.370 nan 0.000 0.450 774 K N -1.169 119.312 120.400 0.134 0.000 2.380 774 K HA 0.227 4.543 4.320 -0.007 0.000 0.198 774 K C 0.349 177.108 176.600 0.264 0.000 1.070 774 K CA -0.174 56.249 56.287 0.226 0.000 1.040 774 K CB 1.619 34.328 32.500 0.349 0.000 0.903 774 K HN 0.051 nan 8.250 nan 0.000 0.549 775 L N 1.296 122.617 121.223 0.164 0.000 2.410 775 L HA 0.284 4.620 4.340 -0.007 0.000 0.270 775 L C -1.095 175.839 176.870 0.106 0.000 0.983 775 L CA -0.344 54.585 54.840 0.149 0.000 0.822 775 L CB 2.044 44.159 42.059 0.094 0.000 1.285 775 L HN 0.012 nan 8.230 nan 0.000 0.409 776 S N 3.182 118.944 115.700 0.103 0.000 2.595 776 S HA 0.983 5.448 4.470 -0.007 0.000 0.281 776 S C -0.962 173.699 174.600 0.102 0.000 1.117 776 S CA -0.459 57.795 58.200 0.090 0.000 0.873 776 S CB 2.060 65.287 63.200 0.045 0.000 1.108 776 S HN 0.877 nan 8.310 nan 0.000 0.477 777 A N 1.014 123.906 122.820 0.120 0.000 2.401 777 A HA 0.907 5.222 4.320 -0.007 0.000 0.310 777 A C -0.472 177.177 177.584 0.108 0.000 1.075 777 A CA -0.742 51.368 52.037 0.121 0.000 0.746 777 A CB 1.732 20.812 19.000 0.133 0.000 1.277 777 A HN 0.901 nan 8.150 nan 0.000 0.425 778 S N -0.370 115.382 115.700 0.088 0.000 2.549 778 S HA 0.669 5.135 4.470 -0.007 0.000 0.280 778 S C -1.279 173.311 174.600 -0.017 0.000 1.109 778 S CA -0.542 57.675 58.200 0.030 0.000 0.905 778 S CB 1.817 65.011 63.200 -0.010 0.000 1.081 778 S HN 1.382 nan 8.310 nan 0.000 0.477 779 V N 2.769 122.616 119.914 -0.112 0.000 2.540 779 V HA 0.598 4.713 4.120 -0.007 0.000 0.302 779 V C -1.517 174.415 176.094 -0.271 0.000 1.035 779 V CA -0.650 61.440 62.300 -0.350 0.000 0.873 779 V CB 1.702 33.283 31.823 -0.403 0.000 0.992 779 V HN 0.936 nan 8.190 nan 0.000 0.428 780 N N 4.227 122.740 118.700 -0.313 0.000 2.407 780 N HA 0.629 5.364 4.740 -0.007 0.000 0.277 780 N C -1.164 174.237 175.510 -0.182 0.000 0.995 780 N CA -0.406 52.540 53.050 -0.174 0.000 0.903 780 N CB 2.153 40.583 38.487 -0.095 0.000 1.218 780 N HN 0.510 nan 8.380 nan 0.000 0.487 781 V N 2.375 122.228 119.914 -0.103 0.000 2.370 781 V HA 0.434 4.550 4.120 -0.007 0.000 0.283 781 V C -0.264 175.845 176.094 0.025 0.000 1.023 781 V CA -0.835 61.420 62.300 -0.075 0.000 0.857 781 V CB 1.025 32.796 31.823 -0.087 0.000 0.985 781 V HN 0.640 nan 8.190 nan 0.000 0.443 782 N N 3.780 122.506 118.700 0.044 0.000 2.361 782 N HA 0.311 5.047 4.740 -0.007 0.000 0.302 782 N C -0.008 175.581 175.510 0.130 0.000 1.074 782 N CA -0.459 52.670 53.050 0.131 0.000 0.850 782 N CB 1.420 40.002 38.487 0.158 0.000 1.228 782 N HN 0.750 nan 8.380 nan 0.000 0.491 783 N N 1.114 119.920 118.700 0.178 0.000 2.641 783 N HA -0.151 4.585 4.740 -0.007 0.000 0.267 783 N C 0.534 176.104 175.510 0.101 0.000 1.087 783 N CA 0.152 53.318 53.050 0.193 0.000 0.731 783 N CB -0.950 37.681 38.487 0.239 0.000 0.886 783 N HN 0.359 nan 8.380 nan 0.000 0.547 784 V N 0.525 120.439 119.914 -0.000 0.000 2.392 784 V HA -0.212 3.904 4.120 -0.007 0.000 0.249 784 V C 1.720 177.604 176.094 -0.349 0.000 1.059 784 V CA 2.131 64.276 62.300 -0.258 0.000 1.051 784 V CB -0.542 30.979 31.823 -0.502 0.000 0.658 784 V HN 0.494 nan 8.190 nan 0.000 0.455 785 F N -0.362 119.648 119.950 0.100 0.000 2.692 785 F HA 0.273 4.796 4.527 -0.007 0.000 0.303 785 F C 1.080 176.942 175.800 0.103 0.000 1.114 785 F CA 0.023 58.079 58.000 0.093 0.000 1.361 785 F CB -0.531 38.526 39.000 0.095 0.000 1.063 785 F HN 0.135 nan 8.300 nan 0.000 0.550 786 D N 1.579 122.100 120.400 0.202 0.000 2.701 786 D HA -0.268 4.368 4.640 -0.007 0.000 0.235 786 D C 0.273 176.688 176.300 0.191 0.000 1.155 786 D CA 0.412 54.510 54.000 0.164 0.000 0.649 786 D CB -0.774 40.094 40.800 0.114 0.000 1.050 786 D HN 0.170 nan 8.370 nan 0.000 0.425 787 K N 0.531 121.089 120.400 0.264 0.000 2.472 787 K HA 0.167 4.483 4.320 -0.007 0.000 0.280 787 K C -0.027 176.723 176.600 0.250 0.000 1.028 787 K CA 0.306 56.753 56.287 0.268 0.000 1.045 787 K CB 0.538 33.226 32.500 0.313 0.000 0.902 787 K HN 0.203 nan 8.250 nan 0.000 0.478 788 T N 4.274 118.915 114.554 0.145 0.000 2.744 788 T HA 0.511 4.856 4.350 -0.007 0.000 0.291 788 T C -0.739 173.986 174.700 0.042 0.000 0.957 788 T CA -0.431 61.689 62.100 0.033 0.000 1.002 788 T CB 0.056 68.894 68.868 -0.050 0.000 0.919 788 T HN 0.528 nan 8.240 nan 0.000 0.468 789 Y N 1.700 121.870 120.300 -0.217 0.000 2.728 789 Y HA 0.754 5.300 4.550 -0.006 0.000 0.330 789 Y C -2.067 173.617 175.900 -0.359 0.000 1.234 789 Y CA -2.183 55.681 58.100 -0.393 0.000 1.070 789 Y CB 0.871 38.864 38.460 -0.778 0.000 1.300 789 Y HN 0.533 nan 8.280 nan 0.000 0.467 790 Y N -0.020 120.330 120.300 0.084 0.000 2.377 790 Y HA 0.456 5.002 4.550 -0.008 0.000 0.339 790 Y C 0.978 177.109 175.900 0.384 0.000 1.011 790 Y CA -0.318 57.843 58.100 0.103 0.000 1.093 790 Y CB 2.498 41.068 38.460 0.183 0.000 1.201 790 Y HN 0.775 nan 8.280 nan 0.000 0.455 791 T N -2.363 112.440 114.554 0.415 0.000 3.069 791 T HA 0.201 4.547 4.350 -0.007 0.000 0.252 791 T C -0.054 174.907 174.700 0.435 0.000 1.053 791 T CA -0.021 62.377 62.100 0.497 0.000 0.964 791 T CB -0.251 68.787 68.868 0.282 0.000 1.005 791 T HN 0.503 nan 8.240 nan 0.000 0.532 792 N N 0.449 119.236 118.700 0.146 0.000 2.648 792 N HA 0.365 5.101 4.740 -0.007 0.000 0.272 792 N C -1.983 173.131 175.510 -0.660 0.000 1.118 792 N CA -0.681 52.122 53.050 -0.411 0.000 0.973 792 N CB 1.060 39.419 38.487 -0.213 0.000 1.565 792 N HN 0.279 nan 8.380 nan 0.000 0.542 793 I N 2.903 122.709 120.570 -1.273 0.000 2.439 793 I HA 0.599 4.764 4.170 -0.007 0.000 0.285 793 I C 0.989 176.669 176.117 -0.729 0.000 1.021 793 I CA -0.500 60.243 61.300 -0.928 0.000 1.091 793 I CB 1.738 39.289 38.000 -0.748 0.000 1.242 793 I HN 0.910 nan 8.210 nan 0.000 0.439 794 G N 5.128 113.603 108.800 -0.541 0.000 2.238 794 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.217 794 G HA3 -0.285 3.671 3.960 -0.007 0.000 0.217 794 G C 0.187 175.004 174.900 -0.139 0.000 0.996 794 G CA -0.578 44.326 45.100 -0.327 0.000 0.632 794 G HN 0.508 nan 8.290 nan 0.000 0.503 795 F N 2.955 122.770 119.950 -0.224 0.000 2.495 795 F HA 0.434 4.956 4.527 -0.009 0.000 0.370 795 F C 1.097 176.978 175.800 0.135 0.000 1.117 795 F CA 0.204 58.198 58.000 -0.011 0.000 1.060 795 F CB -0.820 38.234 39.000 0.089 0.000 1.065 795 F HN 0.356 nan 8.300 nan 0.000 0.571 796 Y N 3.611 123.635 120.300 -0.460 0.000 3.037 796 Y HA -0.325 4.222 4.550 -0.004 0.000 0.204 796 Y C 1.122 176.877 175.900 -0.241 0.000 1.275 796 Y CA 0.888 58.769 58.100 -0.366 0.000 1.066 796 Y CB -2.361 35.828 38.460 -0.452 0.000 1.305 796 Y HN 0.787 nan 8.280 nan 0.000 0.499 797 T N -1.138 113.336 114.554 -0.133 0.000 4.039 797 T HA -0.153 4.193 4.350 -0.007 0.000 0.352 797 T C 0.180 174.724 174.700 -0.260 0.000 0.756 797 T CA 0.894 62.887 62.100 -0.179 0.000 1.923 797 T CB -1.543 67.281 68.868 -0.074 0.000 1.848 797 T HN 1.083 nan 8.240 nan 0.000 0.835 798 S N -1.312 114.212 115.700 -0.294 0.000 2.697 798 S HA 0.951 5.417 4.470 -0.007 0.000 0.289 798 S C -0.677 173.582 174.600 -0.568 0.000 1.149 798 S CA -0.488 57.490 58.200 -0.370 0.000 0.850 798 S CB 2.656 65.774 63.200 -0.136 0.000 1.151 798 S HN 1.376 nan 8.310 nan 0.000 0.491 799 A N 0.380 122.712 122.820 -0.813 0.000 2.539 799 A HA 0.867 5.183 4.320 -0.007 0.000 0.296 799 A C -0.756 176.516 177.584 -0.520 0.000 1.073 799 A CA -0.718 50.825 52.037 -0.823 0.000 0.700 799 A CB 1.699 19.999 19.000 -1.167 0.000 1.296 799 A HN 0.875 nan 8.150 nan 0.000 0.405 800 S N -0.003 115.593 115.700 -0.173 0.000 2.538 800 S HA 0.655 5.120 4.470 -0.007 0.000 0.288 800 S C -1.384 173.280 174.600 0.106 0.000 1.108 800 S CA -0.238 58.000 58.200 0.063 0.000 0.971 800 S CB 0.783 64.021 63.200 0.063 0.000 1.041 800 S HN 0.486 nan 8.310 nan 0.000 0.483 801 Y N 1.074 121.513 120.300 0.231 0.000 2.307 801 Y HA 0.553 5.098 4.550 -0.008 0.000 0.324 801 Y C 1.224 177.024 175.900 -0.166 0.000 1.238 801 Y CA -0.015 58.055 58.100 -0.051 0.000 1.280 801 Y CB 0.677 39.106 38.460 -0.051 0.000 1.248 801 Y HN 0.779 nan 8.280 nan 0.000 0.508 802 G N 0.623 109.132 108.800 -0.485 0.000 2.504 802 G HA2 0.132 4.088 3.960 -0.007 0.000 0.288 802 G HA3 0.132 4.088 3.960 -0.007 0.000 0.288 802 G C -0.915 173.654 174.900 -0.552 0.000 1.182 802 G CA -0.772 43.969 45.100 -0.598 0.000 0.894 802 G HN 0.547 nan 8.290 nan 0.000 0.521 803 D N 1.577 121.839 120.400 -0.229 0.000 2.520 803 D HA 0.130 4.766 4.640 -0.007 0.000 0.243 803 D C -1.591 174.568 176.300 -0.235 0.000 1.160 803 D CA -0.213 53.601 54.000 -0.310 0.000 0.877 803 D CB 1.070 41.962 40.800 0.154 0.000 1.150 803 D HN 0.023 nan 8.370 nan 0.000 0.494 804 P HA -0.005 nan 4.420 nan 0.000 0.274 804 P C 0.202 177.612 177.300 0.183 0.000 1.264 804 P CA -0.451 62.608 63.100 -0.067 0.000 0.795 804 P CB 0.495 32.156 31.700 -0.065 0.000 1.064 805 R N 1.712 122.305 120.500 0.154 0.000 2.480 805 R HA -0.011 4.325 4.340 -0.007 0.000 0.303 805 R C -0.331 175.999 176.300 0.050 0.000 0.985 805 R CA 0.560 56.724 56.100 0.105 0.000 1.051 805 R CB -1.062 29.273 30.300 0.058 0.000 0.935 805 R HN 0.630 nan 8.270 nan 0.000 0.410 806 N N 2.854 121.540 118.700 -0.024 0.000 2.229 806 N HA 0.418 5.153 4.740 -0.007 0.000 0.298 806 N C -1.630 173.765 175.510 -0.192 0.000 1.114 806 N CA -0.912 51.980 53.050 -0.263 0.000 0.776 806 N CB 1.499 39.807 38.487 -0.298 0.000 1.501 806 N HN 0.203 nan 8.380 nan 0.000 0.474 807 L N 0.478 121.549 121.223 -0.253 0.000 2.322 807 L HA 0.702 5.037 4.340 -0.007 0.000 0.269 807 L C -0.587 176.151 176.870 -0.220 0.000 1.012 807 L CA -0.727 53.974 54.840 -0.230 0.000 0.815 807 L CB 1.782 43.727 42.059 -0.190 0.000 1.295 807 L HN 0.759 nan 8.230 nan 0.000 0.438 808 M N 1.983 121.399 119.600 -0.306 0.000 2.267 808 M HA 0.592 5.068 4.480 -0.007 0.000 0.289 808 M C -1.888 174.197 176.300 -0.359 0.000 1.043 808 M CA -0.105 55.074 55.300 -0.200 0.000 0.928 808 M CB 1.408 33.944 32.600 -0.107 0.000 1.613 808 M HN 0.228 nan 8.290 nan 0.000 0.450 809 F N 2.158 122.087 119.950 -0.035 0.000 2.480 809 F HA 0.827 5.350 4.527 -0.008 0.000 0.329 809 F C -0.093 175.712 175.800 0.008 0.000 1.091 809 F CA -0.323 57.670 58.000 -0.012 0.000 0.972 809 F CB 2.252 41.244 39.000 -0.014 0.000 1.150 809 F HN 0.590 nan 8.300 nan 0.000 0.467 810 S N 0.166 115.974 115.700 0.180 0.000 2.536 810 S HA 0.693 5.159 4.470 -0.007 0.000 0.271 810 S C -1.007 173.669 174.600 0.126 0.000 1.134 810 S CA -1.097 57.181 58.200 0.130 0.000 0.897 810 S CB 1.863 65.108 63.200 0.074 0.000 1.094 810 S HN 0.552 nan 8.310 nan 0.000 0.473 811 T N 0.380 115.010 114.554 0.127 0.000 2.856 811 T HA 0.704 5.050 4.350 -0.007 0.000 0.283 811 T C -0.538 174.241 174.700 0.133 0.000 1.008 811 T CA -0.911 61.263 62.100 0.123 0.000 0.997 811 T CB 1.651 70.594 68.868 0.125 0.000 0.992 811 T HN 0.614 nan 8.240 nan 0.000 0.454 812 R N 1.368 121.940 120.500 0.121 0.000 2.534 812 R HA 0.447 4.783 4.340 -0.007 0.000 0.301 812 R C -1.923 174.498 176.300 0.201 0.000 0.961 812 R CA -0.806 55.364 56.100 0.117 0.000 0.871 812 R CB 1.335 31.634 30.300 -0.001 0.000 1.170 812 R HN 0.777 nan 8.270 nan 0.000 0.446 813 W N 5.731 127.042 121.300 0.019 0.000 2.362 813 W HA 0.349 5.004 4.660 -0.008 0.000 0.316 813 W C -1.489 174.958 176.519 -0.119 0.000 1.024 813 W CA -1.292 56.061 57.345 0.013 0.000 1.270 813 W CB 0.877 30.397 29.460 0.101 0.000 1.273 813 W HN 0.570 nan 8.180 nan 0.000 0.424 814 D N 6.060 126.425 120.400 -0.058 0.000 2.280 814 D HA 0.288 4.924 4.640 -0.007 0.000 0.243 814 D C -0.104 175.981 176.300 -0.357 0.000 1.129 814 D CA 0.117 53.895 54.000 -0.370 0.000 0.848 814 D CB 0.690 41.410 40.800 -0.134 0.000 1.107 814 D HN 0.021 nan 8.370 nan 0.000 0.471 815 F N 0.000 119.776 119.950 -0.290 0.000 2.286 815 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 815 F CA 0.000 57.958 58.000 -0.070 0.000 1.383 815 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 815 F HN 0.000 nan 8.300 nan 0.000 0.574