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 3m3n_1_A DATA FIRST_RESID 3 DATA SEQUENCE DETTALVCDN GSGLVKAGFA GDDAPRAVFP SIVGRPRHQX XXXXXXXKDS DATA SEQUENCE YVGDEAQSKR GILTLKYPIE XGIITNWDDM EKIWHHTFYN ELRVAPEEHP DATA SEQUENCE TLLTEAPLNP KANREKMTQI MFETFNVPAM YVAIQAVLSL YASGRTTGIV DATA SEQUENCE LDSGDGVTHN VPIYEGYALP HAIMRLDLAG RDLTDYLMKI LTERGYSFVT DATA SEQUENCE TAEREIVRDI KEKLCYVALD FENEMATAAS SSSLEKSYEL PDGQVITIGN DATA SEQUENCE ERFRCPETLF QPSFIGMESA GIHETTYNSI MKCDIDIRKD LYANNVMSGG DATA SEQUENCE TTMYPGIADR MQKEITALAP STMKIKIIAP PERKYSVWIG GSILASLSTF DATA SEQUENCE QQMWITKQEY DEAGPSIVHR KC 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.323 176.300 0.038 0.000 2.045 3 D CA 0.000 53.888 54.000 -0.186 0.000 0.868 3 D CB 0.000 40.429 40.800 -0.618 0.000 0.688 4 E N -0.108 120.151 120.200 0.099 0.000 2.356 4 E HA 0.477 4.828 4.350 0.001 0.000 0.275 4 E C 0.411 177.017 176.600 0.010 0.000 0.904 4 E CA -0.591 55.892 56.400 0.139 0.000 0.757 4 E CB 1.414 31.149 29.700 0.060 0.000 1.232 4 E HN 0.320 nan 8.360 nan 0.000 0.442 5 T N -0.626 113.808 114.554 -0.198 0.000 6.387 5 T HA -0.237 4.114 4.350 0.001 0.000 0.290 5 T C 0.269 174.938 174.700 -0.052 0.000 1.901 5 T CA 1.913 63.891 62.100 -0.204 0.000 3.035 5 T CB -2.840 65.960 68.868 -0.113 0.000 1.917 5 T HN 1.002 nan 8.240 nan 0.000 1.121 6 T N -0.852 113.772 114.554 0.116 0.000 2.897 6 T HA 0.821 5.172 4.350 0.001 0.000 0.278 6 T C 0.540 175.415 174.700 0.293 0.000 0.981 6 T CA -0.560 61.668 62.100 0.212 0.000 0.973 6 T CB 1.696 70.720 68.868 0.261 0.000 1.092 6 T HN 1.285 nan 8.240 nan 0.000 0.543 7 A N 0.824 123.792 122.820 0.247 0.000 2.316 7 A HA 0.688 5.008 4.320 0.001 0.000 0.284 7 A C -0.235 177.473 177.584 0.207 0.000 1.115 7 A CA -0.872 51.291 52.037 0.209 0.000 0.812 7 A CB -0.055 19.132 19.000 0.311 0.000 1.064 7 A HN 0.821 nan 8.150 nan 0.000 0.489 8 L N 1.595 122.891 121.223 0.121 0.000 2.331 8 L HA 0.596 4.936 4.340 0.001 0.000 0.275 8 L C -0.803 176.108 176.870 0.069 0.000 1.022 8 L CA -0.840 54.016 54.840 0.027 0.000 0.812 8 L CB 1.933 43.975 42.059 -0.027 0.000 1.257 8 L HN 0.414 nan 8.230 nan 0.000 0.435 9 V N 1.390 121.329 119.914 0.041 0.000 2.487 9 V HA 0.356 4.477 4.120 0.001 0.000 0.298 9 V C -0.814 175.373 176.094 0.154 0.000 1.028 9 V CA -0.567 61.716 62.300 -0.029 0.000 0.860 9 V CB 1.846 33.382 31.823 -0.478 0.000 0.991 9 V HN 0.865 nan 8.190 nan 0.000 0.427 10 C N 4.312 123.681 119.300 0.115 0.000 2.478 10 C HA 0.586 5.047 4.460 0.001 0.000 0.334 10 C C -0.845 174.250 174.990 0.174 0.000 1.106 10 C CA -0.558 58.563 59.018 0.172 0.000 1.363 10 C CB 0.193 27.990 27.740 0.096 0.000 1.941 10 C HN 0.985 nan 8.230 nan 0.000 0.436 11 D N 4.376 124.915 120.400 0.231 0.000 2.392 11 D HA 0.304 4.945 4.640 0.001 0.000 0.228 11 D C -0.355 175.999 176.300 0.090 0.000 1.074 11 D CA 0.065 54.165 54.000 0.167 0.000 0.838 11 D CB 0.648 41.584 40.800 0.227 0.000 1.067 11 D HN 0.591 nan 8.370 nan 0.000 0.511 12 N N 3.343 122.086 118.700 0.071 0.000 2.558 12 N HA 0.334 5.074 4.740 0.001 0.000 0.233 12 N C 0.339 175.835 175.510 -0.023 0.000 1.038 12 N CA -0.394 52.654 53.050 -0.003 0.000 0.934 12 N CB 1.599 40.087 38.487 0.003 0.000 1.175 12 N HN 0.461 nan 8.380 nan 0.000 0.512 13 G N 0.341 109.114 108.800 -0.045 0.000 2.562 13 G HA2 0.127 4.088 3.960 0.001 0.000 0.275 13 G HA3 0.127 4.088 3.960 0.001 0.000 0.275 13 G C 0.801 175.678 174.900 -0.039 0.000 1.196 13 G CA -0.430 44.648 45.100 -0.036 0.000 0.908 13 G HN 0.364 nan 8.290 nan 0.000 0.524 14 S N -0.079 115.606 115.700 -0.025 0.000 2.382 14 S HA -0.084 4.387 4.470 0.001 0.000 0.228 14 S C 2.238 176.865 174.600 0.045 0.000 1.027 14 S CA 1.486 59.679 58.200 -0.011 0.000 0.991 14 S CB -0.094 63.083 63.200 -0.039 0.000 0.823 14 S HN 0.812 nan 8.310 nan 0.000 0.469 15 G N -0.316 108.497 108.800 0.021 0.000 2.720 15 G HA2 0.385 4.346 3.960 0.001 0.000 0.204 15 G HA3 0.385 4.346 3.960 0.001 0.000 0.204 15 G C -0.012 174.895 174.900 0.012 0.000 1.113 15 G CA 0.038 45.181 45.100 0.071 0.000 0.805 15 G HN 0.240 nan 8.290 nan 0.000 0.536 16 L N 0.977 122.167 121.223 -0.055 0.000 2.365 16 L HA 0.623 4.964 4.340 0.001 0.000 0.273 16 L C -0.565 176.185 176.870 -0.199 0.000 1.000 16 L CA -1.212 53.554 54.840 -0.123 0.000 0.819 16 L CB 2.210 44.206 42.059 -0.105 0.000 1.284 16 L HN -0.151 nan 8.230 nan 0.000 0.418 17 V N 3.526 123.200 119.914 -0.400 0.000 2.439 17 V HA 0.483 4.604 4.120 0.001 0.000 0.282 17 V C -0.305 175.513 176.094 -0.459 0.000 1.039 17 V CA -0.702 61.292 62.300 -0.510 0.000 0.913 17 V CB 1.666 32.926 31.823 -0.939 0.000 0.983 17 V HN 0.601 nan 8.190 nan 0.000 0.460 18 K N 3.884 124.164 120.400 -0.200 0.000 2.323 18 K HA 0.850 5.171 4.320 0.001 0.000 0.259 18 K C -0.564 176.004 176.600 -0.053 0.000 0.947 18 K CA -0.041 56.159 56.287 -0.145 0.000 0.819 18 K CB 1.974 34.480 32.500 0.010 0.000 1.109 18 K HN 0.840 nan 8.250 nan 0.000 0.429 19 A N 1.450 124.171 122.820 -0.165 0.000 2.515 19 A HA 0.928 5.249 4.320 0.001 0.000 0.298 19 A C -0.480 177.091 177.584 -0.022 0.000 1.059 19 A CA -0.115 51.964 52.037 0.071 0.000 0.698 19 A CB 1.763 20.786 19.000 0.039 0.000 1.289 19 A HN 0.710 nan 8.150 nan 0.000 0.404 20 G N -0.468 108.492 108.800 0.267 0.000 2.450 20 G HA2 0.561 4.522 3.960 0.001 0.000 0.273 20 G HA3 0.561 4.522 3.960 0.001 0.000 0.273 20 G C -1.761 173.187 174.900 0.080 0.000 1.221 20 G CA -0.519 44.684 45.100 0.172 0.000 0.900 20 G HN 0.651 nan 8.290 nan 0.000 0.483 21 F N 1.346 121.549 119.950 0.421 0.000 2.469 21 F HA 0.719 5.246 4.527 0.001 0.000 0.332 21 F C 0.893 176.826 175.800 0.221 0.000 1.103 21 F CA -0.353 57.800 58.000 0.255 0.000 0.979 21 F CB 2.142 41.241 39.000 0.165 0.000 1.137 21 F HN 0.635 nan 8.300 nan 0.000 0.463 22 A N 1.578 124.552 122.820 0.257 0.000 2.511 22 A HA 0.452 4.772 4.320 0.001 0.000 0.242 22 A C 1.196 178.865 177.584 0.142 0.000 1.069 22 A CA 0.783 52.877 52.037 0.094 0.000 0.763 22 A CB -0.638 18.417 19.000 0.092 0.000 1.001 22 A HN 1.604 nan 8.150 nan 0.000 0.498 23 G N 1.923 110.768 108.800 0.075 0.000 2.232 23 G HA2 -0.178 3.783 3.960 0.001 0.000 0.226 23 G HA3 -0.178 3.783 3.960 0.001 0.000 0.226 23 G C -0.080 174.896 174.900 0.128 0.000 0.996 23 G CA 0.311 45.462 45.100 0.086 0.000 0.626 23 G HN 0.806 nan 8.290 nan 0.000 0.509 24 D N 1.156 121.693 120.400 0.229 0.000 2.264 24 D HA 0.453 5.094 4.640 0.001 0.000 0.249 24 D C 1.188 177.676 176.300 0.314 0.000 1.070 24 D CA 0.103 54.265 54.000 0.270 0.000 0.912 24 D CB 1.014 42.031 40.800 0.362 0.000 1.193 24 D HN 0.292 nan 8.370 nan 0.000 0.427 25 D N -0.106 120.410 120.400 0.194 0.000 2.349 25 D HA 0.149 4.789 4.640 0.001 0.000 0.224 25 D C -0.132 176.268 176.300 0.166 0.000 1.029 25 D CA -0.183 53.918 54.000 0.167 0.000 0.879 25 D CB 0.158 41.007 40.800 0.081 0.000 0.906 25 D HN 0.281 nan 8.370 nan 0.000 0.528 26 A N -0.043 122.839 122.820 0.104 0.000 2.599 26 A HA 0.534 4.855 4.320 0.001 0.000 0.294 26 A C -3.038 174.007 177.584 -0.899 0.000 1.055 26 A CA -1.388 50.454 52.037 -0.325 0.000 0.683 26 A CB 0.838 19.630 19.000 -0.346 0.000 1.278 26 A HN -0.139 nan 8.150 nan 0.000 0.412 27 P HA 0.226 nan 4.420 nan 0.000 0.266 27 P C 0.401 177.305 177.300 -0.660 0.000 1.215 27 P CA 0.142 62.364 63.100 -1.463 0.000 0.763 27 P CB 0.408 31.367 31.700 -1.234 0.000 0.806 28 R N 2.463 122.739 120.500 -0.373 0.000 2.235 28 R HA 0.158 4.499 4.340 0.001 0.000 0.213 28 R C 0.397 176.631 176.300 -0.110 0.000 1.059 28 R CA 0.619 56.633 56.100 -0.144 0.000 0.997 28 R CB 0.234 30.558 30.300 0.041 0.000 0.884 28 R HN 0.478 nan 8.270 nan 0.000 0.462 29 A N 0.593 123.329 122.820 -0.140 0.000 2.385 29 A HA 0.503 4.824 4.320 0.001 0.000 0.290 29 A C -1.080 176.488 177.584 -0.027 0.000 1.094 29 A CA -0.528 51.514 52.037 0.009 0.000 0.729 29 A CB 1.739 20.821 19.000 0.136 0.000 1.194 29 A HN -0.035 nan 8.150 nan 0.000 0.442 30 V N 3.810 123.746 119.914 0.035 0.000 2.419 30 V HA 0.666 4.786 4.120 0.001 0.000 0.287 30 V C -0.964 175.177 176.094 0.079 0.000 1.017 30 V CA -0.335 61.944 62.300 -0.035 0.000 0.844 30 V CB 0.342 32.179 31.823 0.023 0.000 1.011 30 V HN 0.873 nan 8.190 nan 0.000 0.429 31 F N 3.680 123.630 119.950 0.001 0.000 2.613 31 F HA 0.899 5.426 4.527 0.001 0.000 0.310 31 F C -3.089 172.699 175.800 -0.020 0.000 1.085 31 F CA -3.348 54.652 58.000 0.001 0.000 0.945 31 F CB 1.454 40.472 39.000 0.029 0.000 1.298 31 F HN 0.192 nan 8.300 nan 0.000 0.455 32 P HA 0.009 nan 4.420 nan 0.000 0.265 32 P C -0.153 177.164 177.300 0.028 0.000 1.193 32 P CA 0.128 63.253 63.100 0.043 0.000 0.765 32 P CB 0.951 32.668 31.700 0.028 0.000 0.823 33 S N 3.763 119.425 115.700 -0.064 0.000 4.183 33 S HA 0.321 4.792 4.470 0.001 0.000 0.195 33 S C 0.130 174.599 174.600 -0.218 0.000 1.421 33 S CA -0.544 57.596 58.200 -0.099 0.000 0.920 33 S CB -1.766 61.387 63.200 -0.078 0.000 1.525 33 S HN 0.366 nan 8.310 nan 0.000 0.447 34 I N -0.248 120.171 120.570 -0.253 0.000 2.802 34 I HA 0.760 4.931 4.170 0.001 0.000 0.298 34 I C -1.584 174.384 176.117 -0.248 0.000 1.176 34 I CA -1.026 60.012 61.300 -0.436 0.000 1.025 34 I CB 2.328 39.921 38.000 -0.678 0.000 1.243 34 I HN -0.066 nan 8.210 nan 0.000 0.424 35 V N 4.308 124.089 119.914 -0.222 0.000 2.588 35 V HA 0.812 4.933 4.120 0.001 0.000 0.304 35 V C 0.370 176.406 176.094 -0.096 0.000 1.042 35 V CA -0.336 61.888 62.300 -0.127 0.000 0.877 35 V CB 1.586 33.354 31.823 -0.092 0.000 0.996 35 V HN 0.986 nan 8.190 nan 0.000 0.425 36 G N 4.067 112.841 108.800 -0.043 0.000 2.470 36 G HA2 0.710 4.670 3.960 0.001 0.000 0.320 36 G HA3 0.710 4.670 3.960 0.001 0.000 0.320 36 G C -0.719 174.200 174.900 0.032 0.000 1.245 36 G CA -0.773 44.309 45.100 -0.029 0.000 0.935 36 G HN 0.625 nan 8.290 nan 0.000 0.476 37 R N 2.326 122.829 120.500 0.005 0.000 2.732 37 R HA 0.434 4.775 4.340 0.001 0.000 0.278 37 R C -2.762 173.538 176.300 -0.000 0.000 0.976 37 R CA -1.999 54.118 56.100 0.029 0.000 0.963 37 R CB 1.796 32.103 30.300 0.012 0.000 1.150 37 R HN 0.260 nan 8.270 nan 0.000 0.478 38 P HA -0.057 nan 4.420 nan 0.000 0.261 38 P C 0.142 177.406 177.300 -0.060 0.000 1.183 38 P CA 0.348 63.447 63.100 -0.002 0.000 0.761 38 P CB 0.470 32.192 31.700 0.038 0.000 0.785 39 R N 3.188 123.615 120.500 -0.123 0.000 2.115 39 R HA -0.089 4.251 4.340 0.001 0.000 0.230 39 R C 0.441 176.459 176.300 -0.470 0.000 1.111 39 R CA 1.301 57.226 56.100 -0.292 0.000 0.976 39 R CB 0.125 30.221 30.300 -0.340 0.000 0.870 39 R HN 0.627 nan 8.270 nan 0.000 0.445 40 H N -1.566 117.505 119.070 0.001 0.000 2.949 40 H HA 0.267 4.824 4.556 0.001 0.000 0.356 40 H C -0.777 174.557 175.328 0.009 0.000 1.212 40 H CA -0.696 55.355 56.048 0.004 0.000 1.136 40 H CB 1.679 31.442 29.762 0.002 0.000 1.869 40 H HN 0.177 nan 8.280 nan 0.000 0.556 51 D N 0.121 120.514 120.400 -0.011 0.000 2.354 51 D HA 0.053 4.694 4.640 0.001 0.000 0.209 51 D C 0.094 176.415 176.300 0.034 0.000 1.015 51 D CA 0.731 54.742 54.000 0.019 0.000 0.867 51 D CB 0.285 41.083 40.800 -0.004 0.000 0.933 51 D HN 0.584 nan 8.370 nan 0.000 0.520 52 S N -1.384 114.305 115.700 -0.018 0.000 2.537 52 S HA 0.570 5.040 4.470 0.001 0.000 0.271 52 S C -1.650 172.886 174.600 -0.107 0.000 1.148 52 S CA -0.935 57.277 58.200 0.020 0.000 0.868 52 S CB 0.848 64.037 63.200 -0.018 0.000 1.115 52 S HN 0.084 nan 8.310 nan 0.000 0.461 53 Y N 0.617 120.879 120.300 -0.063 0.000 2.524 53 Y HA 0.792 5.343 4.550 0.001 0.000 0.344 53 Y C -0.242 175.560 175.900 -0.163 0.000 1.012 53 Y CA -1.021 57.021 58.100 -0.096 0.000 1.068 53 Y CB 2.417 40.826 38.460 -0.085 0.000 1.249 53 Y HN 0.680 nan 8.280 nan 0.000 0.468 54 V N 1.082 120.906 119.914 -0.151 0.000 2.925 54 V HA 0.827 4.948 4.120 0.001 0.000 0.311 54 V C 0.295 176.152 176.094 -0.396 0.000 1.104 54 V CA -0.311 61.797 62.300 -0.320 0.000 0.954 54 V CB 1.240 32.757 31.823 -0.509 0.000 1.022 54 V HN 1.112 nan 8.190 nan 0.000 0.427 55 G N 2.801 111.470 108.800 -0.220 0.000 2.512 55 G HA2 -0.223 3.738 3.960 0.001 0.000 0.254 55 G HA3 -0.223 3.738 3.960 0.001 0.000 0.254 55 G C 0.397 175.269 174.900 -0.048 0.000 1.199 55 G CA 0.539 45.585 45.100 -0.090 0.000 0.941 55 G HN 0.648 nan 8.290 nan 0.000 0.569 56 D N 0.429 120.827 120.400 -0.003 0.000 2.182 56 D HA -0.064 4.577 4.640 0.001 0.000 0.201 56 D C 2.084 178.384 176.300 -0.000 0.000 0.986 56 D CA 1.529 55.536 54.000 0.012 0.000 0.847 56 D CB -0.104 40.717 40.800 0.035 0.000 0.942 56 D HN 0.615 nan 8.370 nan 0.000 0.467 57 E N 0.252 120.455 120.200 0.004 0.000 2.216 57 E HA -0.054 4.297 4.350 0.001 0.000 0.192 57 E C 1.925 178.535 176.600 0.017 0.000 0.988 57 E CA 0.527 56.956 56.400 0.048 0.000 0.834 57 E CB 0.159 29.937 29.700 0.129 0.000 0.772 57 E HN 0.135 nan 8.360 nan 0.000 0.479 58 A N 1.415 124.232 122.820 -0.005 0.000 1.930 58 A HA -0.220 4.101 4.320 0.001 0.000 0.217 58 A C 2.084 179.608 177.584 -0.100 0.000 1.175 58 A CA 1.535 53.539 52.037 -0.055 0.000 0.627 58 A CB -0.423 18.546 19.000 -0.052 0.000 0.815 58 A HN 0.449 nan 8.150 nan 0.000 0.443 59 Q N -1.223 118.534 119.800 -0.070 0.000 2.331 59 Q HA 0.045 4.385 4.340 0.001 0.000 0.203 59 Q C 1.860 177.829 176.000 -0.052 0.000 0.944 59 Q CA 1.209 56.977 55.803 -0.059 0.000 0.892 59 Q CB -0.339 28.377 28.738 -0.036 0.000 0.983 59 Q HN 0.408 nan 8.270 nan 0.000 0.482 60 S N 1.678 117.350 115.700 -0.047 0.000 2.383 60 S HA -0.076 4.394 4.470 0.001 0.000 0.229 60 S C 1.164 175.721 174.600 -0.071 0.000 1.030 60 S CA 1.378 59.554 58.200 -0.040 0.000 1.002 60 S CB 0.001 63.188 63.200 -0.021 0.000 0.829 60 S HN 0.386 nan 8.310 nan 0.000 0.467 61 K N 0.897 121.220 120.400 -0.128 0.000 2.593 61 K HA 0.178 4.499 4.320 0.001 0.000 0.208 61 K C 1.376 177.875 176.600 -0.168 0.000 1.051 61 K CA -0.242 55.938 56.287 -0.179 0.000 1.111 61 K CB 0.391 32.689 32.500 -0.337 0.000 0.849 61 K HN 0.334 nan 8.250 nan 0.000 0.479 62 R N 0.335 120.767 120.500 -0.113 0.000 2.154 62 R HA -0.146 4.194 4.340 0.001 0.000 0.248 62 R C 1.843 178.096 176.300 -0.079 0.000 1.155 62 R CA 1.864 57.910 56.100 -0.090 0.000 0.979 62 R CB -0.963 29.305 30.300 -0.053 0.000 0.869 62 R HN 0.184 nan 8.270 nan 0.000 0.452 63 G N 2.295 111.055 108.800 -0.068 0.000 2.462 63 G HA2 -0.195 3.766 3.960 0.001 0.000 0.220 63 G HA3 -0.195 3.766 3.960 0.001 0.000 0.220 63 G C 1.460 176.331 174.900 -0.047 0.000 1.121 63 G CA 0.973 46.045 45.100 -0.045 0.000 0.758 63 G HN 0.629 nan 8.290 nan 0.000 0.559 64 I N -2.635 117.888 120.570 -0.078 0.000 3.856 64 I HA 0.582 4.752 4.170 0.001 0.000 0.330 64 I C -0.554 175.504 176.117 -0.099 0.000 1.546 64 I CA -0.496 60.763 61.300 -0.067 0.000 1.132 64 I CB 0.259 38.221 38.000 -0.063 0.000 1.157 64 I HN -0.154 nan 8.210 nan 0.000 0.440 65 L N -0.031 121.124 121.223 -0.113 0.000 2.327 65 L HA 0.568 4.908 4.340 0.001 0.000 0.258 65 L C -0.341 176.471 176.870 -0.097 0.000 1.024 65 L CA -0.742 54.030 54.840 -0.114 0.000 0.825 65 L CB 2.302 44.279 42.059 -0.137 0.000 1.386 65 L HN -0.108 nan 8.230 nan 0.000 0.417 66 T N 2.728 117.230 114.554 -0.087 0.000 2.762 66 T HA 0.489 4.839 4.350 0.001 0.000 0.303 66 T C -0.064 174.603 174.700 -0.055 0.000 0.977 66 T CA -0.379 61.680 62.100 -0.069 0.000 0.961 66 T CB 0.053 68.880 68.868 -0.067 0.000 0.944 66 T HN 0.212 nan 8.240 nan 0.000 0.481 67 L N 3.821 125.014 121.223 -0.051 0.000 2.371 67 L HA 0.532 4.873 4.340 0.001 0.000 0.272 67 L C 0.623 177.468 176.870 -0.041 0.000 1.124 67 L CA -0.340 54.459 54.840 -0.069 0.000 0.816 67 L CB 0.638 42.652 42.059 -0.076 0.000 1.129 67 L HN 0.421 nan 8.230 nan 0.000 0.448 68 K N 2.126 122.469 120.400 -0.095 0.000 2.512 68 K HA 0.466 4.786 4.320 0.001 0.000 0.263 68 K C -1.791 174.731 176.600 -0.130 0.000 0.966 68 K CA -0.843 55.428 56.287 -0.027 0.000 0.851 68 K CB 2.562 35.051 32.500 -0.018 0.000 1.395 68 K HN 0.232 nan 8.250 nan 0.000 0.440 69 Y N 1.024 121.284 120.300 -0.068 0.000 2.388 69 Y HA 0.215 4.765 4.550 0.001 0.000 0.328 69 Y C -1.860 173.970 175.900 -0.117 0.000 0.963 69 Y CA -1.983 56.066 58.100 -0.086 0.000 1.240 69 Y CB 1.416 39.830 38.460 -0.077 0.000 1.118 69 Y HN 0.459 nan 8.280 nan 0.000 0.484 70 P HA -0.119 nan 4.420 nan 0.000 0.218 70 P C -0.043 177.159 177.300 -0.165 0.000 1.149 70 P CA 1.440 64.448 63.100 -0.154 0.000 0.817 70 P CB 0.549 32.102 31.700 -0.246 0.000 0.785 71 I N 0.711 121.226 120.570 -0.091 0.000 2.307 71 I HA 0.206 4.377 4.170 0.001 0.000 0.289 71 I C 0.603 176.694 176.117 -0.044 0.000 1.021 71 I CA -0.206 61.039 61.300 -0.093 0.000 1.224 71 I CB 0.677 38.628 38.000 -0.082 0.000 1.376 71 I HN 0.031 nan 8.210 nan 0.000 0.470 75 I N 2.508 123.069 120.570 -0.014 0.000 2.392 75 I HA 0.450 4.620 4.170 0.001 0.000 0.295 75 I C 0.306 176.355 176.117 -0.113 0.000 0.985 75 I CA -1.062 60.219 61.300 -0.030 0.000 1.221 75 I CB 1.546 39.545 38.000 -0.001 0.000 1.366 75 I HN -0.053 nan 8.210 nan 0.000 0.467 76 I N 5.190 125.642 120.570 -0.196 0.000 2.517 76 I HA 0.046 4.217 4.170 0.001 0.000 0.285 76 I C 1.329 177.149 176.117 -0.495 0.000 1.106 76 I CA 0.212 61.235 61.300 -0.462 0.000 1.402 76 I CB 0.684 38.177 38.000 -0.844 0.000 1.399 76 I HN 0.738 nan 8.210 nan 0.000 0.535 77 T N 0.446 114.749 114.554 -0.420 0.000 2.955 77 T HA 0.094 4.444 4.350 0.001 0.000 0.251 77 T C 0.630 175.165 174.700 -0.274 0.000 1.002 77 T CA -0.185 61.758 62.100 -0.262 0.000 0.970 77 T CB 0.185 68.986 68.868 -0.111 0.000 1.091 77 T HN 0.469 nan 8.240 nan 0.000 0.495 78 N N -0.056 118.431 118.700 -0.356 0.000 2.569 78 N HA 0.257 4.998 4.740 0.001 0.000 0.254 78 N C -0.581 174.780 175.510 -0.249 0.000 1.004 78 N CA -0.656 52.274 53.050 -0.200 0.000 0.904 78 N CB 0.881 39.305 38.487 -0.104 0.000 1.165 78 N HN 0.325 nan 8.380 nan 0.000 0.513 79 W N 1.762 123.080 121.300 0.029 0.000 2.418 79 W HA 0.006 4.667 4.660 0.001 0.000 0.292 79 W C 1.600 178.157 176.519 0.063 0.000 1.213 79 W CA 0.131 57.510 57.345 0.055 0.000 1.283 79 W CB 0.285 29.804 29.460 0.099 0.000 1.119 79 W HN 0.457 nan 8.180 nan 0.000 0.542 80 D N 0.271 120.813 120.400 0.236 0.000 2.097 80 D HA -0.179 4.462 4.640 0.001 0.000 0.195 80 D C 1.592 177.950 176.300 0.097 0.000 0.989 80 D CA 1.598 55.695 54.000 0.161 0.000 0.827 80 D CB -0.545 40.323 40.800 0.112 0.000 0.966 80 D HN 0.052 nan 8.370 nan 0.000 0.456 81 D N -0.238 120.176 120.400 0.024 0.000 2.144 81 D HA -0.122 4.519 4.640 0.001 0.000 0.200 81 D C 1.972 178.219 176.300 -0.087 0.000 0.978 81 D CA 0.487 54.468 54.000 -0.032 0.000 0.833 81 D CB -0.217 40.541 40.800 -0.069 0.000 0.961 81 D HN 0.096 nan 8.370 nan 0.000 0.470 82 M N 1.133 120.630 119.600 -0.172 0.000 2.149 82 M HA -0.133 4.348 4.480 0.001 0.000 0.261 82 M C 1.691 177.816 176.300 -0.292 0.000 1.064 82 M CA 1.421 56.470 55.300 -0.417 0.000 1.102 82 M CB -0.226 32.010 32.600 -0.607 0.000 1.369 82 M HN -0.054 nan 8.290 nan 0.000 0.408 83 E N -0.544 119.741 120.200 0.141 0.000 2.085 83 E HA -0.215 4.135 4.350 0.001 0.000 0.194 83 E C 1.878 178.779 176.600 0.502 0.000 0.994 83 E CA 1.074 57.787 56.400 0.521 0.000 0.801 83 E CB -0.064 29.920 29.700 0.474 0.000 0.743 83 E HN 0.396 nan 8.360 nan 0.000 0.453 84 K N 0.520 121.071 120.400 0.251 0.000 2.147 84 K HA -0.096 4.225 4.320 0.001 0.000 0.205 84 K C 2.077 178.806 176.600 0.216 0.000 1.049 84 K CA 0.688 57.102 56.287 0.212 0.000 0.936 84 K CB -0.265 32.279 32.500 0.073 0.000 0.722 84 K HN 0.251 nan 8.250 nan 0.000 0.446 85 I N -0.633 119.986 120.570 0.083 0.000 2.163 85 I HA -0.255 3.916 4.170 0.001 0.000 0.240 85 I C 2.199 178.400 176.117 0.139 0.000 1.081 85 I CA 0.945 62.273 61.300 0.047 0.000 1.353 85 I CB -0.231 37.665 38.000 -0.174 0.000 1.054 85 I HN 0.194 nan 8.210 nan 0.000 0.407 86 W N 0.740 122.091 121.300 0.085 0.000 2.338 86 W HA -0.188 4.473 4.660 0.001 0.000 0.304 86 W C 2.739 179.161 176.519 -0.163 0.000 1.212 86 W CA 1.036 58.248 57.345 -0.223 0.000 1.264 86 W CB -1.396 27.900 29.460 -0.274 0.000 1.142 86 W HN 0.313 nan 8.180 nan 0.000 0.512 87 H N -1.449 117.921 119.070 0.501 0.000 2.290 87 H HA -0.195 4.362 4.556 0.001 0.000 0.298 87 H C 2.017 177.540 175.328 0.325 0.000 1.087 87 H CA 2.365 58.736 56.048 0.537 0.000 1.291 87 H CB -0.709 29.326 29.762 0.454 0.000 1.369 87 H HN 0.224 nan 8.280 nan 0.000 0.492 88 H N 0.264 119.489 119.070 0.258 0.000 2.422 88 H HA -0.097 4.459 4.556 0.001 0.000 0.298 88 H C 1.958 177.242 175.328 -0.074 0.000 1.098 88 H CA 2.023 58.102 56.048 0.052 0.000 1.315 88 H CB 0.147 29.851 29.762 -0.098 0.000 1.382 88 H HN 0.182 nan 8.280 nan 0.000 0.523 89 T N 0.065 114.605 114.554 -0.023 0.000 2.643 89 T HA -0.123 4.228 4.350 0.001 0.000 0.264 89 T C 1.519 176.094 174.700 -0.209 0.000 1.045 89 T CA 1.611 63.640 62.100 -0.118 0.000 1.155 89 T CB -0.453 68.311 68.868 -0.173 0.000 0.863 89 T HN 0.185 nan 8.240 nan 0.000 0.420 90 F N 0.293 120.252 119.950 0.016 0.000 2.039 90 F HA 0.039 4.566 4.527 0.001 0.000 0.294 90 F C 2.346 178.155 175.800 0.015 0.000 1.130 90 F CA 0.558 58.541 58.000 -0.027 0.000 1.189 90 F CB -1.342 37.637 39.000 -0.036 0.000 0.983 90 F HN 0.111 nan 8.300 nan 0.000 0.471 91 Y N 0.699 121.112 120.300 0.188 0.000 2.200 91 Y HA -0.140 4.411 4.550 0.001 0.000 0.290 91 Y C 1.852 177.737 175.900 -0.025 0.000 1.137 91 Y CA 1.961 60.125 58.100 0.107 0.000 1.163 91 Y CB -0.814 37.747 38.460 0.168 0.000 0.988 91 Y HN 0.122 nan 8.280 nan 0.000 0.518 92 N N -1.277 117.238 118.700 -0.309 0.000 2.368 92 N HA -0.041 4.700 4.740 0.001 0.000 0.178 92 N C 1.360 176.556 175.510 -0.524 0.000 1.076 92 N CA 0.340 53.054 53.050 -0.559 0.000 0.889 92 N CB 0.353 38.430 38.487 -0.683 0.000 1.040 92 N HN 0.248 nan 8.380 nan 0.000 0.463 93 E N 0.556 120.496 120.200 -0.434 0.000 2.192 93 E HA 0.149 4.500 4.350 0.001 0.000 0.196 93 E C 1.752 178.279 176.600 -0.121 0.000 0.922 93 E CA 0.349 56.582 56.400 -0.278 0.000 0.924 93 E CB 0.117 29.683 29.700 -0.224 0.000 0.911 93 E HN 0.219 nan 8.360 nan 0.000 0.478 94 L N 0.565 121.738 121.223 -0.084 0.000 2.341 94 L HA 0.143 4.483 4.340 0.001 0.000 0.214 94 L C 0.186 177.080 176.870 0.040 0.000 1.115 94 L CA 0.178 55.010 54.840 -0.014 0.000 0.820 94 L CB -0.178 41.814 42.059 -0.111 0.000 0.944 94 L HN 0.056 nan 8.230 nan 0.000 0.452 95 R N 0.447 120.928 120.500 -0.033 0.000 3.205 95 R HA -0.129 4.211 4.340 0.001 0.000 0.249 95 R C -0.615 175.723 176.300 0.063 0.000 0.937 95 R CA 0.576 56.656 56.100 -0.034 0.000 0.641 95 R CB -2.238 28.030 30.300 -0.055 0.000 1.114 95 R HN 0.354 nan 8.270 nan 0.000 0.451 96 V N -3.736 116.231 119.914 0.089 0.000 3.141 96 V HA 0.959 5.080 4.120 0.001 0.000 0.312 96 V C -0.196 175.970 176.094 0.121 0.000 1.157 96 V CA -0.623 61.729 62.300 0.087 0.000 1.041 96 V CB 2.483 34.237 31.823 -0.116 0.000 1.071 96 V HN 0.295 nan 8.190 nan 0.000 0.441 97 A N 1.970 124.876 122.820 0.144 0.000 2.271 97 A HA 0.827 5.148 4.320 0.001 0.000 0.317 97 A C -1.750 175.856 177.584 0.035 0.000 1.245 97 A CA -1.750 50.347 52.037 0.099 0.000 0.857 97 A CB 1.039 20.105 19.000 0.111 0.000 1.175 97 A HN 0.757 nan 8.150 nan 0.000 0.512 98 P HA -0.206 nan 4.420 nan 0.000 0.218 98 P C 1.167 178.352 177.300 -0.191 0.000 1.148 98 P CA 1.448 64.255 63.100 -0.489 0.000 0.822 98 P CB 0.244 31.477 31.700 -0.778 0.000 0.784 99 E N 0.788 120.934 120.200 -0.090 0.000 2.516 99 E HA -0.157 4.193 4.350 0.001 0.000 0.199 99 E C 0.788 177.345 176.600 -0.071 0.000 1.069 99 E CA 0.802 57.166 56.400 -0.061 0.000 0.876 99 E CB -0.568 29.114 29.700 -0.030 0.000 0.843 99 E HN 0.516 nan 8.360 nan 0.000 0.530 100 E N 0.350 120.504 120.200 -0.076 0.000 2.734 100 E HA 0.135 4.486 4.350 0.001 0.000 0.211 100 E C -0.443 175.877 176.600 -0.467 0.000 0.991 100 E CA -0.469 55.799 56.400 -0.220 0.000 1.065 100 E CB 0.035 29.602 29.700 -0.222 0.000 1.047 100 E HN 0.189 nan 8.360 nan 0.000 0.470 101 H N 1.268 120.261 119.070 -0.130 0.000 2.924 101 H HA 0.294 4.851 4.556 0.001 0.000 0.333 101 H C -2.749 172.438 175.328 -0.234 0.000 0.979 101 H CA -2.032 53.934 56.048 -0.137 0.000 1.326 101 H CB 1.941 31.653 29.762 -0.083 0.000 1.600 101 H HN 0.035 nan 8.280 nan 0.000 0.520 102 P HA -0.013 nan 4.420 nan 0.000 0.264 102 P C -0.287 176.816 177.300 -0.328 0.000 1.183 102 P CA 0.406 63.169 63.100 -0.561 0.000 0.763 102 P CB 0.618 31.622 31.700 -1.160 0.000 0.807 103 T N 3.986 118.407 114.554 -0.221 0.000 2.847 103 T HA 0.413 4.763 4.350 0.001 0.000 0.291 103 T C -0.321 174.516 174.700 0.227 0.000 0.998 103 T CA -0.513 61.593 62.100 0.010 0.000 0.967 103 T CB 0.422 69.249 68.868 -0.067 0.000 0.954 103 T HN 0.245 nan 8.240 nan 0.000 0.441 104 L N 5.194 126.626 121.223 0.348 0.000 2.292 104 L HA 0.694 5.034 4.340 0.001 0.000 0.284 104 L C -1.294 175.665 176.870 0.148 0.000 1.065 104 L CA -0.572 54.478 54.840 0.350 0.000 0.806 104 L CB 0.433 42.662 42.059 0.283 0.000 1.175 104 L HN 0.578 nan 8.230 nan 0.000 0.431 105 L N 3.433 124.726 121.223 0.117 0.000 2.323 105 L HA 0.664 5.004 4.340 0.001 0.000 0.265 105 L C -0.129 176.782 176.870 0.069 0.000 1.012 105 L CA -0.616 54.266 54.840 0.071 0.000 0.820 105 L CB 2.411 44.484 42.059 0.022 0.000 1.334 105 L HN 0.639 nan 8.230 nan 0.000 0.427 106 T N -1.826 112.777 114.554 0.082 0.000 2.912 106 T HA 0.736 5.087 4.350 0.001 0.000 0.288 106 T C -0.814 173.925 174.700 0.064 0.000 1.030 106 T CA -0.699 61.434 62.100 0.054 0.000 1.020 106 T CB 2.080 70.976 68.868 0.047 0.000 1.056 106 T HN 0.758 nan 8.240 nan 0.000 0.480 107 E N 1.096 121.313 120.200 0.029 0.000 2.416 107 E HA 0.684 5.034 4.350 0.001 0.000 0.273 107 E C -0.842 175.750 176.600 -0.014 0.000 0.935 107 E CA -1.630 54.788 56.400 0.031 0.000 0.784 107 E CB 1.742 31.468 29.700 0.044 0.000 1.301 107 E HN 0.865 nan 8.360 nan 0.000 0.454 108 A N 1.822 124.629 122.820 -0.021 0.000 2.351 108 A HA 0.478 4.799 4.320 0.001 0.000 0.257 108 A C -2.251 175.235 177.584 -0.162 0.000 1.087 108 A CA -1.339 50.644 52.037 -0.091 0.000 0.798 108 A CB -0.366 18.612 19.000 -0.037 0.000 1.033 108 A HN 0.492 nan 8.150 nan 0.000 0.488 109 P HA 0.106 nan 4.420 nan 0.000 0.266 109 P C 0.244 177.415 177.300 -0.215 0.000 1.186 109 P CA 0.476 63.389 63.100 -0.311 0.000 0.767 109 P CB 0.137 31.514 31.700 -0.539 0.000 0.820 110 L N -2.144 119.014 121.223 -0.108 0.000 4.089 110 L HA -0.264 4.077 4.340 0.001 0.000 0.408 110 L C 0.405 177.267 176.870 -0.014 0.000 1.184 110 L CA 0.022 54.834 54.840 -0.046 0.000 0.947 110 L CB -1.893 40.147 42.059 -0.031 0.000 2.066 110 L HN 0.511 nan 8.230 nan 0.000 0.851 111 N N 1.837 120.531 118.700 -0.010 0.000 2.452 111 N HA 0.305 5.046 4.740 0.001 0.000 0.266 111 N C -2.049 173.490 175.510 0.047 0.000 1.175 111 N CA -0.980 52.090 53.050 0.034 0.000 0.945 111 N CB 0.807 39.324 38.487 0.050 0.000 1.063 111 N HN -0.017 nan 8.380 nan 0.000 0.472 112 P HA 0.010 nan 4.420 nan 0.000 0.266 112 P C 0.200 177.537 177.300 0.063 0.000 1.193 112 P CA 0.073 63.207 63.100 0.057 0.000 0.770 112 P CB 0.593 32.342 31.700 0.081 0.000 0.836 113 K N 1.906 122.308 120.400 0.003 0.000 2.147 113 K HA -0.126 4.195 4.320 0.001 0.000 0.205 113 K C 1.916 178.569 176.600 0.089 0.000 1.049 113 K CA 1.621 57.882 56.287 -0.043 0.000 0.936 113 K CB -0.431 31.933 32.500 -0.228 0.000 0.722 113 K HN 0.458 nan 8.250 nan 0.000 0.446 114 A N 1.614 124.482 122.820 0.079 0.000 1.972 114 A HA -0.183 4.137 4.320 0.001 0.000 0.219 114 A C 1.709 179.355 177.584 0.103 0.000 1.169 114 A CA 1.640 53.728 52.037 0.085 0.000 0.635 114 A CB -0.433 18.606 19.000 0.065 0.000 0.810 114 A HN 0.223 nan 8.150 nan 0.000 0.446 115 N N -0.479 118.333 118.700 0.187 0.000 2.080 115 N HA -0.112 4.628 4.740 0.001 0.000 0.189 115 N C 1.849 177.538 175.510 0.298 0.000 1.036 115 N CA 1.428 54.681 53.050 0.339 0.000 0.846 115 N CB -0.379 38.346 38.487 0.398 0.000 1.015 115 N HN 0.539 nan 8.380 nan 0.000 0.423 116 R N 1.080 121.728 120.500 0.248 0.000 2.091 116 R HA -0.118 4.223 4.340 0.001 0.000 0.238 116 R C 1.546 177.942 176.300 0.159 0.000 1.136 116 R CA 1.586 57.821 56.100 0.224 0.000 0.959 116 R CB -0.060 30.410 30.300 0.285 0.000 0.856 116 R HN 0.371 nan 8.270 nan 0.000 0.437 117 E N -0.239 120.063 120.200 0.170 0.000 2.107 117 E HA -0.197 4.153 4.350 0.001 0.000 0.191 117 E C 1.897 178.514 176.600 0.029 0.000 0.982 117 E CA 1.050 57.518 56.400 0.114 0.000 0.809 117 E CB 0.066 29.867 29.700 0.168 0.000 0.756 117 E HN 0.107 nan 8.360 nan 0.000 0.459 118 K N 1.195 121.550 120.400 -0.076 0.000 2.097 118 K HA -0.139 4.181 4.320 0.001 0.000 0.206 118 K C 2.058 178.515 176.600 -0.238 0.000 1.049 118 K CA 1.212 57.306 56.287 -0.321 0.000 0.933 118 K CB -0.089 31.909 32.500 -0.836 0.000 0.717 118 K HN 0.121 nan 8.250 nan 0.000 0.442 119 M N -0.671 118.919 119.600 -0.016 0.000 2.123 119 M HA -0.132 4.348 4.480 0.001 0.000 0.263 119 M C 1.606 177.893 176.300 -0.021 0.000 1.069 119 M CA 1.953 57.373 55.300 0.200 0.000 1.133 119 M CB -0.389 32.452 32.600 0.402 0.000 1.356 119 M HN 0.032 nan 8.290 nan 0.000 0.415 120 T N 0.818 115.338 114.554 -0.057 0.000 2.759 120 T HA -0.212 4.139 4.350 0.001 0.000 0.269 120 T C 1.821 176.387 174.700 -0.223 0.000 1.042 120 T CA 1.746 63.737 62.100 -0.182 0.000 1.140 120 T CB -0.312 68.522 68.868 -0.056 0.000 0.864 120 T HN 0.533 nan 8.240 nan 0.000 0.455 121 Q N 0.137 119.910 119.800 -0.046 0.000 2.119 121 Q HA -0.022 4.319 4.340 0.001 0.000 0.201 121 Q C 2.302 178.314 176.000 0.019 0.000 0.972 121 Q CA 1.072 56.906 55.803 0.052 0.000 0.847 121 Q CB -0.183 28.633 28.738 0.129 0.000 0.903 121 Q HN 0.541 nan 8.270 nan 0.000 0.433 122 I N 0.154 120.733 120.570 0.014 0.000 2.233 122 I HA -0.259 3.911 4.170 0.001 0.000 0.243 122 I C 2.396 178.563 176.117 0.084 0.000 1.093 122 I CA 0.544 61.904 61.300 0.099 0.000 1.380 122 I CB -0.216 37.947 38.000 0.272 0.000 1.067 122 I HN 0.224 nan 8.210 nan 0.000 0.413 123 M N -0.088 119.461 119.600 -0.085 0.000 2.144 123 M HA -0.232 4.248 4.480 0.001 0.000 0.260 123 M C 2.252 178.416 176.300 -0.228 0.000 1.067 123 M CA 2.090 57.258 55.300 -0.220 0.000 1.095 123 M CB -0.982 31.276 32.600 -0.570 0.000 1.365 123 M HN 0.141 nan 8.290 nan 0.000 0.406 124 F N 0.226 120.053 119.950 -0.205 0.000 2.104 124 F HA -0.040 4.487 4.527 0.001 0.000 0.288 124 F C 2.485 178.228 175.800 -0.095 0.000 1.107 124 F CA 1.021 58.872 58.000 -0.249 0.000 1.208 124 F CB -0.988 37.614 39.000 -0.662 0.000 1.033 124 F HN 0.177 nan 8.300 nan 0.000 0.478 125 E N -0.626 119.664 120.200 0.150 0.000 2.077 125 E HA -0.142 4.208 4.350 0.001 0.000 0.193 125 E C 2.010 178.631 176.600 0.035 0.000 0.989 125 E CA 1.944 58.416 56.400 0.120 0.000 0.800 125 E CB -0.188 29.594 29.700 0.137 0.000 0.746 125 E HN 0.276 nan 8.360 nan 0.000 0.452 126 T N -0.446 114.096 114.554 -0.020 0.000 2.939 126 T HA 0.022 4.373 4.350 0.001 0.000 0.254 126 T C 1.163 175.663 174.700 -0.333 0.000 1.041 126 T CA 0.643 62.630 62.100 -0.188 0.000 1.142 126 T CB -0.050 68.653 68.868 -0.275 0.000 0.874 126 T HN 0.051 nan 8.240 nan 0.000 0.452 127 F N 1.196 121.119 119.950 -0.046 0.000 2.656 127 F HA 0.359 4.887 4.527 0.001 0.000 0.291 127 F C 1.038 176.754 175.800 -0.141 0.000 1.122 127 F CA -0.368 57.547 58.000 -0.140 0.000 1.427 127 F CB -0.207 38.648 39.000 -0.243 0.000 1.125 127 F HN 0.015 nan 8.300 nan 0.000 0.583 128 N N 0.976 119.722 118.700 0.077 0.000 2.735 128 N HA -0.147 4.594 4.740 0.001 0.000 0.248 128 N C -0.258 175.276 175.510 0.039 0.000 1.083 128 N CA 0.752 53.846 53.050 0.072 0.000 0.703 128 N CB -1.713 36.794 38.487 0.034 0.000 1.005 128 N HN 0.219 nan 8.380 nan 0.000 0.550 129 V N -2.035 117.875 119.914 -0.006 0.000 2.843 129 V HA 0.198 4.319 4.120 0.001 0.000 0.305 129 V C -0.943 175.181 176.094 0.051 0.000 1.065 129 V CA -0.924 61.327 62.300 -0.081 0.000 1.116 129 V CB 0.854 32.537 31.823 -0.233 0.000 0.968 129 V HN -0.111 nan 8.190 nan 0.000 0.487 130 P HA 0.178 nan 4.420 nan 0.000 0.217 130 P C 0.284 177.623 177.300 0.065 0.000 1.151 130 P CA 1.837 64.934 63.100 -0.005 0.000 0.828 130 P CB 0.194 31.831 31.700 -0.104 0.000 0.788 131 A N -1.021 121.783 122.820 -0.026 0.000 2.594 131 A HA 0.810 5.130 4.320 0.001 0.000 0.295 131 A C -0.948 176.587 177.584 -0.082 0.000 1.071 131 A CA -0.596 51.442 52.037 0.002 0.000 0.685 131 A CB 1.137 19.964 19.000 -0.288 0.000 1.285 131 A HN 0.063 nan 8.150 nan 0.000 0.405 132 M N 0.363 120.074 119.600 0.185 0.000 2.644 132 M HA 0.863 5.343 4.480 0.001 0.000 0.273 132 M C -2.149 174.498 176.300 0.578 0.000 1.253 132 M CA -0.611 54.824 55.300 0.225 0.000 0.852 132 M CB 2.099 34.549 32.600 -0.250 0.000 1.708 132 M HN 1.018 nan 8.290 nan 0.000 0.471 133 Y N 0.550 121.066 120.300 0.360 0.000 2.513 133 Y HA 0.706 5.256 4.550 0.001 0.000 0.340 133 Y C -2.146 173.819 175.900 0.108 0.000 1.055 133 Y CA -0.723 57.502 58.100 0.209 0.000 1.020 133 Y CB 2.203 40.748 38.460 0.142 0.000 1.301 133 Y HN 0.645 nan 8.280 nan 0.000 0.453 134 V N 5.161 124.769 119.914 -0.510 0.000 2.417 134 V HA 0.884 5.004 4.120 0.001 0.000 0.291 134 V C -0.396 175.432 176.094 -0.442 0.000 1.024 134 V CA -0.295 61.820 62.300 -0.308 0.000 0.861 134 V CB 1.067 32.784 31.823 -0.176 0.000 0.985 134 V HN 0.890 nan 8.190 nan 0.000 0.436 135 A N 5.436 128.194 122.820 -0.104 0.000 2.374 135 A HA 0.842 5.162 4.320 0.001 0.000 0.317 135 A C -0.601 176.962 177.584 -0.034 0.000 1.094 135 A CA -0.730 51.304 52.037 -0.005 0.000 0.765 135 A CB 1.003 20.106 19.000 0.172 0.000 1.268 135 A HN 0.769 nan 8.150 nan 0.000 0.438 136 I N 2.464 122.997 120.570 -0.060 0.000 2.452 136 I HA -0.010 4.161 4.170 0.001 0.000 0.287 136 I C 1.404 177.462 176.117 -0.098 0.000 1.079 136 I CA 0.054 61.305 61.300 -0.081 0.000 1.387 136 I CB 1.014 38.953 38.000 -0.101 0.000 1.404 136 I HN 0.916 nan 8.210 nan 0.000 0.522 137 Q N 4.787 124.543 119.800 -0.072 0.000 2.082 137 Q HA -0.298 4.042 4.340 0.001 0.000 0.211 137 Q C 2.325 178.274 176.000 -0.085 0.000 1.002 137 Q CA 2.565 58.334 55.803 -0.057 0.000 0.868 137 Q CB -0.203 28.521 28.738 -0.024 0.000 0.931 137 Q HN 0.918 nan 8.270 nan 0.000 0.414 138 A N 0.155 122.915 122.820 -0.099 0.000 1.892 138 A HA -0.212 4.109 4.320 0.001 0.000 0.218 138 A C 2.361 179.842 177.584 -0.171 0.000 1.188 138 A CA 1.844 53.818 52.037 -0.104 0.000 0.631 138 A CB -0.984 17.958 19.000 -0.097 0.000 0.822 138 A HN 0.250 nan 8.150 nan 0.000 0.447 139 V N 0.413 120.181 119.914 -0.245 0.000 2.282 139 V HA -0.311 3.809 4.120 0.001 0.000 0.249 139 V C 2.574 178.293 176.094 -0.626 0.000 1.057 139 V CA 2.081 64.104 62.300 -0.462 0.000 1.032 139 V CB -0.925 30.599 31.823 -0.499 0.000 0.645 139 V HN 0.589 nan 8.190 nan 0.000 0.447 140 L N -0.150 120.848 121.223 -0.374 0.000 2.042 140 L HA -0.196 4.145 4.340 0.001 0.000 0.210 140 L C 2.665 179.467 176.870 -0.113 0.000 1.076 140 L CA 1.858 56.571 54.840 -0.212 0.000 0.749 140 L CB -0.921 41.079 42.059 -0.097 0.000 0.893 140 L HN 0.332 nan 8.230 nan 0.000 0.432 141 S N 0.338 115.980 115.700 -0.096 0.000 2.359 141 S HA -0.227 4.244 4.470 0.001 0.000 0.223 141 S C 1.883 176.466 174.600 -0.029 0.000 1.039 141 S CA 1.677 59.858 58.200 -0.033 0.000 1.042 141 S CB -0.462 62.721 63.200 -0.029 0.000 0.915 141 S HN 0.272 nan 8.310 nan 0.000 0.439 142 L N 0.988 122.156 121.223 -0.092 0.000 1.989 142 L HA -0.137 4.204 4.340 0.001 0.000 0.211 142 L C 1.975 178.885 176.870 0.066 0.000 1.071 142 L CA 1.786 56.596 54.840 -0.050 0.000 0.749 142 L CB -0.878 41.106 42.059 -0.124 0.000 0.890 142 L HN 0.425 nan 8.230 nan 0.000 0.431 143 Y N -0.528 119.745 120.300 -0.045 0.000 2.114 143 Y HA -0.373 4.178 4.550 0.001 0.000 0.282 143 Y C 2.556 178.427 175.900 -0.047 0.000 1.165 143 Y CA 0.583 58.647 58.100 -0.061 0.000 1.148 143 Y CB -0.612 37.789 38.460 -0.098 0.000 0.972 143 Y HN 0.422 nan 8.280 nan 0.000 0.504 144 A N 0.128 123.027 122.820 0.132 0.000 1.986 144 A HA -0.269 4.052 4.320 0.001 0.000 0.220 144 A C 2.281 179.904 177.584 0.064 0.000 1.171 144 A CA 2.150 54.234 52.037 0.077 0.000 0.640 144 A CB -0.948 18.095 19.000 0.071 0.000 0.811 144 A HN 0.535 nan 8.150 nan 0.000 0.451 145 S N -2.118 113.621 115.700 0.065 0.000 2.527 145 S HA 0.363 4.833 4.470 0.001 0.000 0.222 145 S C 1.344 175.973 174.600 0.047 0.000 0.985 145 S CA 1.106 59.337 58.200 0.052 0.000 0.921 145 S CB -0.269 62.960 63.200 0.047 0.000 0.772 145 S HN 2.010 nan 8.310 nan 0.000 0.529 146 G N 0.880 109.712 108.800 0.054 0.000 2.130 146 G HA2 -0.194 3.767 3.960 0.001 0.000 0.216 146 G HA3 -0.194 3.767 3.960 0.001 0.000 0.216 146 G C -0.087 174.834 174.900 0.035 0.000 0.999 146 G CA -0.218 44.900 45.100 0.030 0.000 0.686 146 G HN 0.642 nan 8.290 nan 0.000 0.515 147 R N -0.944 119.599 120.500 0.071 0.000 2.854 147 R HA 0.760 5.101 4.340 0.001 0.000 0.271 147 R C 1.065 177.442 176.300 0.128 0.000 0.996 147 R CA -0.198 55.943 56.100 0.067 0.000 0.961 147 R CB 1.364 31.697 30.300 0.054 0.000 1.182 147 R HN 0.319 nan 8.270 nan 0.000 0.479 148 T N -3.474 111.130 114.554 0.084 0.000 3.043 148 T HA 0.201 4.552 4.350 0.001 0.000 0.272 148 T C 0.015 174.738 174.700 0.039 0.000 0.990 148 T CA -0.138 62.038 62.100 0.126 0.000 0.897 148 T CB 0.481 69.388 68.868 0.064 0.000 1.111 148 T HN 0.415 nan 8.240 nan 0.000 0.529 149 T N 0.840 115.403 114.554 0.015 0.000 2.971 149 T HA 0.735 5.086 4.350 0.001 0.000 0.304 149 T C -0.223 174.499 174.700 0.037 0.000 1.038 149 T CA -0.206 61.899 62.100 0.009 0.000 1.007 149 T CB 1.597 70.443 68.868 -0.038 0.000 1.055 149 T HN 0.761 nan 8.240 nan 0.000 0.451 150 G N 1.524 110.350 108.800 0.045 0.000 2.341 150 G HA2 0.427 4.388 3.960 0.001 0.000 0.293 150 G HA3 0.427 4.388 3.960 0.001 0.000 0.293 150 G C -2.177 172.731 174.900 0.012 0.000 1.298 150 G CA -0.823 44.297 45.100 0.033 0.000 0.868 150 G HN 0.880 nan 8.290 nan 0.000 0.540 151 I N 0.616 121.188 120.570 0.004 0.000 2.418 151 I HA 0.671 4.841 4.170 0.001 0.000 0.287 151 I C -0.563 175.551 176.117 -0.005 0.000 1.008 151 I CA -1.002 60.290 61.300 -0.014 0.000 1.104 151 I CB 1.536 39.517 38.000 -0.032 0.000 1.264 151 I HN 0.387 nan 8.210 nan 0.000 0.438 152 V N 7.690 127.594 119.914 -0.016 0.000 2.567 152 V HA 0.314 4.435 4.120 0.001 0.000 0.289 152 V C -0.271 175.822 176.094 -0.001 0.000 1.049 152 V CA -0.630 61.663 62.300 -0.011 0.000 0.969 152 V CB 1.631 33.436 31.823 -0.031 0.000 0.995 152 V HN 0.579 nan 8.190 nan 0.000 0.471 153 L N 4.135 125.362 121.223 0.006 0.000 2.313 153 L HA 0.574 4.914 4.340 0.001 0.000 0.273 153 L C -0.650 176.222 176.870 0.003 0.000 1.028 153 L CA 0.062 54.904 54.840 0.003 0.000 0.871 153 L CB 0.979 43.038 42.059 0.001 0.000 1.242 153 L HN 0.605 nan 8.230 nan 0.000 0.434 154 D N 2.394 122.803 120.400 0.015 0.000 2.280 154 D HA 0.427 5.068 4.640 0.001 0.000 0.236 154 D C -1.104 175.197 176.300 0.002 0.000 1.082 154 D CA 0.248 54.258 54.000 0.016 0.000 0.834 154 D CB 1.560 42.384 40.800 0.040 0.000 1.100 154 D HN 0.401 nan 8.370 nan 0.000 0.486 155 S N 2.524 118.212 115.700 -0.019 0.000 2.789 155 S HA 0.686 5.157 4.470 0.001 0.000 0.286 155 S C 0.146 174.721 174.600 -0.042 0.000 1.153 155 S CA -0.486 57.690 58.200 -0.040 0.000 1.084 155 S CB 0.599 63.773 63.200 -0.044 0.000 1.036 155 S HN 0.479 nan 8.310 nan 0.000 0.484 156 G N 2.673 111.446 108.800 -0.046 0.000 3.134 156 G HA2 0.247 4.207 3.960 0.001 0.000 0.158 156 G HA3 0.247 4.207 3.960 0.001 0.000 0.158 156 G C 0.294 175.158 174.900 -0.059 0.000 1.334 156 G CA 0.120 45.187 45.100 -0.054 0.000 1.001 156 G HN 0.635 nan 8.290 nan 0.000 0.600 157 D N -1.572 118.793 120.400 -0.059 0.000 2.240 157 D HA 0.132 4.772 4.640 0.001 0.000 0.206 157 D C 2.170 178.426 176.300 -0.075 0.000 0.963 157 D CA 1.481 55.444 54.000 -0.061 0.000 0.863 157 D CB -0.026 40.743 40.800 -0.052 0.000 0.973 157 D HN 0.360 nan 8.370 nan 0.000 0.501 158 G N -0.469 108.285 108.800 -0.077 0.000 2.724 158 G HA2 0.295 4.255 3.960 0.001 0.000 0.205 158 G HA3 0.295 4.255 3.960 0.001 0.000 0.205 158 G C 0.095 174.934 174.900 -0.102 0.000 1.112 158 G CA 0.272 45.316 45.100 -0.094 0.000 0.793 158 G HN 0.218 nan 8.290 nan 0.000 0.526 159 V N -0.287 119.563 119.914 -0.105 0.000 3.188 159 V HA 0.740 4.861 4.120 0.001 0.000 0.305 159 V C -1.414 174.553 176.094 -0.211 0.000 1.232 159 V CA -0.469 61.725 62.300 -0.176 0.000 1.043 159 V CB 2.427 34.131 31.823 -0.198 0.000 1.068 159 V HN 0.057 nan 8.190 nan 0.000 0.439 160 T N 2.823 117.181 114.554 -0.327 0.000 2.841 160 T HA 0.677 5.028 4.350 0.001 0.000 0.285 160 T C -1.373 173.071 174.700 -0.426 0.000 0.991 160 T CA -0.246 61.691 62.100 -0.272 0.000 0.966 160 T CB 0.951 69.707 68.868 -0.186 0.000 0.962 160 T HN 0.796 nan 8.240 nan 0.000 0.438 161 H N 1.315 120.351 119.070 -0.057 0.000 2.622 161 H HA 0.496 5.053 4.556 0.001 0.000 0.363 161 H C -0.396 174.898 175.328 -0.057 0.000 1.151 161 H CA -0.794 55.220 56.048 -0.056 0.000 1.184 161 H CB 1.232 30.963 29.762 -0.052 0.000 1.643 161 H HN 0.473 nan 8.280 nan 0.000 0.531 162 N N 0.980 119.724 118.700 0.072 0.000 2.425 162 N HA 0.410 5.151 4.740 0.001 0.000 0.268 162 N C -1.419 174.092 175.510 0.003 0.000 0.991 162 N CA -0.488 52.572 53.050 0.017 0.000 0.931 162 N CB 1.697 40.174 38.487 -0.016 0.000 1.130 162 N HN 0.153 nan 8.380 nan 0.000 0.493 163 V N 3.693 123.596 119.914 -0.018 0.000 2.349 163 V HA 0.417 4.538 4.120 0.001 0.000 0.284 163 V C -2.344 173.717 176.094 -0.055 0.000 1.014 163 V CA -1.831 60.439 62.300 -0.050 0.000 0.826 163 V CB 1.372 33.156 31.823 -0.066 0.000 1.009 163 V HN 0.565 nan 8.190 nan 0.000 0.431 164 P HA 0.518 nan 4.420 nan 0.000 0.281 164 P C -0.773 176.516 177.300 -0.017 0.000 1.252 164 P CA -0.021 63.046 63.100 -0.056 0.000 0.778 164 P CB 0.771 32.410 31.700 -0.101 0.000 0.895 165 I N 3.452 124.037 120.570 0.025 0.000 2.533 165 I HA 0.404 4.574 4.170 0.001 0.000 0.290 165 I C -1.047 175.165 176.117 0.158 0.000 1.056 165 I CA -0.900 60.441 61.300 0.067 0.000 1.057 165 I CB 2.154 40.152 38.000 -0.003 0.000 1.240 165 I HN 0.273 nan 8.210 nan 0.000 0.423 166 Y N 5.112 125.451 120.300 0.065 0.000 2.327 166 Y HA 0.322 4.873 4.550 0.001 0.000 0.325 166 Y C -0.109 175.866 175.900 0.125 0.000 0.999 166 Y CA -0.604 57.543 58.100 0.078 0.000 1.195 166 Y CB 1.041 39.540 38.460 0.065 0.000 1.132 166 Y HN 0.713 nan 8.280 nan 0.000 0.455 167 E N 4.358 124.399 120.200 -0.265 0.000 2.271 167 E HA -0.257 4.094 4.350 0.001 0.000 0.223 167 E C 1.047 177.712 176.600 0.108 0.000 1.223 167 E CA 0.889 57.199 56.400 -0.150 0.000 0.704 167 E CB -1.317 28.232 29.700 -0.252 0.000 1.194 167 E HN 1.277 nan 8.360 nan 0.000 0.375 168 G N -0.902 107.974 108.800 0.127 0.000 2.245 168 G HA2 -0.379 3.581 3.960 0.001 0.000 0.264 168 G HA3 -0.379 3.581 3.960 0.001 0.000 0.264 168 G C -0.147 174.756 174.900 0.005 0.000 0.985 168 G CA 0.712 45.906 45.100 0.156 0.000 0.625 168 G HN 0.377 nan 8.290 nan 0.000 0.536 169 Y N 1.395 121.751 120.300 0.092 0.000 2.341 169 Y HA 0.663 5.214 4.550 0.001 0.000 0.337 169 Y C 0.789 176.729 175.900 0.066 0.000 1.014 169 Y CA -0.123 58.029 58.100 0.086 0.000 1.111 169 Y CB 1.746 40.270 38.460 0.107 0.000 1.194 169 Y HN 0.447 nan 8.280 nan 0.000 0.462 170 A N 3.908 126.812 122.820 0.140 0.000 2.313 170 A HA 0.608 4.928 4.320 0.001 0.000 0.261 170 A C -0.857 176.791 177.584 0.106 0.000 1.090 170 A CA -0.466 51.613 52.037 0.071 0.000 0.807 170 A CB 0.220 19.217 19.000 -0.005 0.000 1.055 170 A HN 0.803 nan 8.150 nan 0.000 0.492 171 L N 1.505 122.741 121.223 0.022 0.000 2.337 171 L HA 0.305 4.645 4.340 0.001 0.000 0.269 171 L C -1.937 174.852 176.870 -0.135 0.000 1.018 171 L CA -1.548 53.281 54.840 -0.018 0.000 0.876 171 L CB 1.768 43.763 42.059 -0.105 0.000 1.236 171 L HN 0.500 nan 8.230 nan 0.000 0.436 172 P HA -0.170 nan 4.420 nan 0.000 0.218 172 P C 1.370 178.651 177.300 -0.030 0.000 1.149 172 P CA 1.180 64.274 63.100 -0.010 0.000 0.817 172 P CB -0.082 31.648 31.700 0.049 0.000 0.785 173 H N -0.660 118.401 119.070 -0.015 0.000 2.491 173 H HA 0.182 4.739 4.556 0.001 0.000 0.290 173 H C 1.152 176.463 175.328 -0.029 0.000 1.050 173 H CA 1.424 57.459 56.048 -0.023 0.000 1.309 173 H CB -0.624 29.122 29.762 -0.028 0.000 1.392 173 H HN 0.078 nan 8.280 nan 0.000 0.554 174 A N 1.334 123.808 122.820 -0.576 0.000 2.430 174 A HA 0.310 4.630 4.320 0.001 0.000 0.243 174 A C 0.906 178.363 177.584 -0.211 0.000 1.254 174 A CA -0.517 51.274 52.037 -0.410 0.000 0.914 174 A CB 0.018 18.683 19.000 -0.557 0.000 0.998 174 A HN 0.212 nan 8.150 nan 0.000 0.515 175 I N 1.790 122.269 120.570 -0.152 0.000 2.496 175 I HA 0.140 4.311 4.170 0.001 0.000 0.285 175 I C -0.250 175.849 176.117 -0.031 0.000 1.080 175 I CA 0.249 61.503 61.300 -0.077 0.000 1.404 175 I CB 0.931 38.893 38.000 -0.063 0.000 1.403 175 I HN 0.200 nan 8.210 nan 0.000 0.539 176 M N 7.178 126.774 119.600 -0.007 0.000 2.167 176 M HA 0.384 4.865 4.480 0.001 0.000 0.333 176 M C -0.304 176.019 176.300 0.039 0.000 1.030 176 M CA -0.356 54.943 55.300 -0.002 0.000 0.963 176 M CB 1.448 34.027 32.600 -0.035 0.000 1.589 176 M HN 0.535 nan 8.290 nan 0.000 0.431 177 R N 3.036 123.552 120.500 0.027 0.000 2.532 177 R HA 0.778 5.119 4.340 0.001 0.000 0.295 177 R C -1.791 174.429 176.300 -0.134 0.000 0.968 177 R CA -0.574 55.493 56.100 -0.054 0.000 0.916 177 R CB 1.392 31.716 30.300 0.041 0.000 1.124 177 R HN 0.774 nan 8.270 nan 0.000 0.463 178 L N 3.885 124.968 121.223 -0.233 0.000 2.457 178 L HA 0.284 4.624 4.340 0.001 0.000 0.266 178 L C -1.027 175.727 176.870 -0.193 0.000 0.979 178 L CA -0.499 54.234 54.840 -0.178 0.000 0.857 178 L CB 1.874 43.834 42.059 -0.165 0.000 1.213 178 L HN 0.709 nan 8.230 nan 0.000 0.418 179 D N 5.007 125.321 120.400 -0.145 0.000 2.977 179 D HA 0.182 4.823 4.640 0.001 0.000 0.241 179 D C -0.495 175.734 176.300 -0.118 0.000 1.206 179 D CA 0.754 54.677 54.000 -0.129 0.000 0.902 179 D CB -0.045 40.698 40.800 -0.095 0.000 1.131 179 D HN 0.245 nan 8.370 nan 0.000 0.447 180 L N 0.353 121.497 121.223 -0.132 0.000 2.446 180 L HA 0.624 4.965 4.340 0.001 0.000 0.268 180 L C -0.853 175.948 176.870 -0.114 0.000 0.975 180 L CA -0.330 54.440 54.840 -0.117 0.000 0.848 180 L CB 1.187 43.170 42.059 -0.126 0.000 1.225 180 L HN 0.055 nan 8.230 nan 0.000 0.410 181 A N 2.752 125.517 122.820 -0.091 0.000 3.005 181 A HA 0.683 5.004 4.320 0.001 0.000 0.282 181 A C 0.883 178.444 177.584 -0.037 0.000 1.218 181 A CA 0.174 52.170 52.037 -0.070 0.000 0.703 181 A CB 0.300 19.252 19.000 -0.079 0.000 1.387 181 A HN 0.696 nan 8.150 nan 0.000 0.592 182 G N -0.594 108.194 108.800 -0.021 0.000 2.432 182 G HA2 -0.164 3.797 3.960 0.001 0.000 0.219 182 G HA3 -0.164 3.797 3.960 0.001 0.000 0.219 182 G C 1.383 176.275 174.900 -0.014 0.000 1.135 182 G CA 1.197 46.301 45.100 0.006 0.000 0.767 182 G HN 0.653 nan 8.290 nan 0.000 0.550 183 R N 0.077 120.550 120.500 -0.045 0.000 2.152 183 R HA -0.070 4.270 4.340 0.001 0.000 0.232 183 R C 1.270 177.542 176.300 -0.047 0.000 1.117 183 R CA 1.479 57.542 56.100 -0.062 0.000 0.981 183 R CB 0.005 30.241 30.300 -0.107 0.000 0.870 183 R HN 0.200 nan 8.270 nan 0.000 0.451 184 D N -0.372 120.006 120.400 -0.036 0.000 2.366 184 D HA 0.009 4.650 4.640 0.001 0.000 0.205 184 D C 1.684 178.002 176.300 0.029 0.000 1.022 184 D CA 0.315 54.305 54.000 -0.016 0.000 0.868 184 D CB 0.323 41.100 40.800 -0.038 0.000 0.953 184 D HN 0.228 nan 8.370 nan 0.000 0.514 185 L N 0.244 121.487 121.223 0.033 0.000 2.127 185 L HA -0.052 4.288 4.340 0.001 0.000 0.203 185 L C 2.215 179.141 176.870 0.094 0.000 1.080 185 L CA 0.919 55.807 54.840 0.081 0.000 0.768 185 L CB -0.373 41.737 42.059 0.085 0.000 0.924 185 L HN -0.033 nan 8.230 nan 0.000 0.444 186 T N -0.689 113.889 114.554 0.039 0.000 2.788 186 T HA -0.176 4.175 4.350 0.001 0.000 0.268 186 T C 1.398 176.084 174.700 -0.022 0.000 1.044 186 T CA 1.370 63.464 62.100 -0.010 0.000 1.139 186 T CB -0.165 68.681 68.868 -0.037 0.000 0.867 186 T HN 0.276 nan 8.240 nan 0.000 0.454 187 D N 0.027 120.431 120.400 0.007 0.000 2.084 187 D HA -0.080 4.561 4.640 0.001 0.000 0.194 187 D C 1.739 178.066 176.300 0.045 0.000 0.990 187 D CA 1.002 55.008 54.000 0.011 0.000 0.826 187 D CB -0.513 40.298 40.800 0.018 0.000 0.971 187 D HN 0.371 nan 8.370 nan 0.000 0.453 188 Y N 1.210 121.488 120.300 -0.037 0.000 2.114 188 Y HA -0.226 4.324 4.550 0.001 0.000 0.282 188 Y C 2.187 178.064 175.900 -0.039 0.000 1.165 188 Y CA 1.164 59.247 58.100 -0.028 0.000 1.148 188 Y CB -0.547 37.905 38.460 -0.013 0.000 0.972 188 Y HN -0.043 nan 8.280 nan 0.000 0.504 189 L N 0.141 121.319 121.223 -0.076 0.000 2.056 189 L HA -0.196 4.144 4.340 0.001 0.000 0.207 189 L C 2.574 179.334 176.870 -0.184 0.000 1.078 189 L CA 2.216 56.953 54.840 -0.172 0.000 0.749 189 L CB -0.865 41.138 42.059 -0.093 0.000 0.901 189 L HN 0.454 nan 8.230 nan 0.000 0.433 190 M N -0.707 118.798 119.600 -0.157 0.000 2.108 190 M HA -0.291 4.189 4.480 0.001 0.000 0.261 190 M C 2.327 178.591 176.300 -0.060 0.000 1.066 190 M CA 2.228 57.439 55.300 -0.148 0.000 1.107 190 M CB -0.221 32.298 32.600 -0.135 0.000 1.356 190 M HN 0.333 nan 8.290 nan 0.000 0.406 191 K N 0.991 121.332 120.400 -0.098 0.000 1.973 191 K HA -0.213 4.108 4.320 0.001 0.000 0.212 191 K C 1.952 178.480 176.600 -0.119 0.000 1.047 191 K CA 2.375 58.607 56.287 -0.091 0.000 0.937 191 K CB -0.709 31.725 32.500 -0.110 0.000 0.721 191 K HN 0.654 nan 8.250 nan 0.000 0.440 192 I N -0.571 119.844 120.570 -0.259 0.000 2.069 192 I HA -0.328 3.843 4.170 0.001 0.000 0.237 192 I C 2.248 178.326 176.117 -0.064 0.000 1.053 192 I CA 1.637 62.800 61.300 -0.228 0.000 1.311 192 I CB -0.938 36.840 38.000 -0.370 0.000 1.030 192 I HN 0.213 nan 8.210 nan 0.000 0.398 193 L N 0.749 121.967 121.223 -0.009 0.000 2.085 193 L HA -0.271 4.069 4.340 0.001 0.000 0.218 193 L C 2.792 179.831 176.870 0.281 0.000 1.080 193 L CA 2.633 57.586 54.840 0.188 0.000 0.776 193 L CB -1.082 41.108 42.059 0.218 0.000 0.891 193 L HN 0.509 nan 8.230 nan 0.000 0.437 194 T N -1.736 112.935 114.554 0.194 0.000 2.857 194 T HA -0.157 4.193 4.350 0.001 0.000 0.266 194 T C 1.544 176.267 174.700 0.038 0.000 1.048 194 T CA 0.732 62.922 62.100 0.150 0.000 1.139 194 T CB -0.136 68.809 68.868 0.129 0.000 0.874 194 T HN 0.338 nan 8.240 nan 0.000 0.455 195 E N 0.704 120.906 120.200 0.004 0.000 2.510 195 E HA -0.023 4.328 4.350 0.001 0.000 0.202 195 E C 1.339 177.908 176.600 -0.053 0.000 1.072 195 E CA 0.379 56.759 56.400 -0.034 0.000 0.883 195 E CB 0.117 29.786 29.700 -0.053 0.000 0.818 195 E HN 0.263 nan 8.360 nan 0.000 0.548 196 R N -0.923 119.543 120.500 -0.058 0.000 2.629 196 R HA 0.127 4.468 4.340 0.001 0.000 0.386 196 R C 0.488 176.613 176.300 -0.291 0.000 1.071 196 R CA 0.416 56.438 56.100 -0.129 0.000 1.104 196 R CB 1.274 31.523 30.300 -0.086 0.000 1.370 196 R HN 0.183 nan 8.270 nan 0.000 0.574 197 G N 0.809 109.473 108.800 -0.227 0.000 2.141 197 G HA2 -0.292 3.669 3.960 0.001 0.000 0.242 197 G HA3 -0.292 3.669 3.960 0.001 0.000 0.242 197 G C -0.511 174.184 174.900 -0.342 0.000 0.982 197 G CA -0.195 44.733 45.100 -0.286 0.000 0.662 197 G HN 0.262 nan 8.290 nan 0.000 0.527 198 Y N 2.085 122.329 120.300 -0.093 0.000 2.504 198 Y HA 0.514 5.065 4.550 0.001 0.000 0.339 198 Y C 1.129 176.850 175.900 -0.298 0.000 0.974 198 Y CA -1.039 56.931 58.100 -0.216 0.000 1.232 198 Y CB 1.002 39.365 38.460 -0.162 0.000 1.108 198 Y HN 0.386 nan 8.280 nan 0.000 0.509 199 S N 3.792 119.393 115.700 -0.164 0.000 2.507 199 S HA 0.299 4.770 4.470 0.001 0.000 0.299 199 S C -0.685 173.755 174.600 -0.267 0.000 1.214 199 S CA -0.149 57.964 58.200 -0.146 0.000 1.137 199 S CB -0.688 62.450 63.200 -0.104 0.000 1.009 199 S HN 0.449 nan 8.310 nan 0.000 0.512 200 F N 2.612 122.589 119.950 0.045 0.000 2.529 200 F HA 0.627 5.154 4.527 0.001 0.000 0.320 200 F C 0.204 176.011 175.800 0.013 0.000 1.118 200 F CA -0.911 57.104 58.000 0.025 0.000 0.915 200 F CB 2.088 41.097 39.000 0.015 0.000 1.161 200 F HN 0.386 nan 8.300 nan 0.000 0.445 201 V N 1.048 121.114 119.914 0.253 0.000 3.204 201 V HA 0.321 4.442 4.120 0.001 0.000 0.308 201 V C 0.465 176.621 176.094 0.104 0.000 1.324 201 V CA -0.371 62.007 62.300 0.131 0.000 1.042 201 V CB 1.881 33.757 31.823 0.089 0.000 1.167 201 V HN 0.749 nan 8.190 nan 0.000 0.478 202 T N -1.535 113.057 114.554 0.064 0.000 3.015 202 T HA -0.034 4.317 4.350 0.001 0.000 0.250 202 T C 1.705 176.429 174.700 0.041 0.000 1.057 202 T CA 1.544 63.669 62.100 0.042 0.000 1.066 202 T CB -0.047 68.838 68.868 0.029 0.000 0.959 202 T HN 0.694 nan 8.240 nan 0.000 0.488 203 T N 1.215 115.796 114.554 0.045 0.000 2.602 203 T HA -0.202 4.149 4.350 0.001 0.000 0.264 203 T C 1.521 176.244 174.700 0.038 0.000 1.085 203 T CA 2.274 64.396 62.100 0.037 0.000 1.164 203 T CB -0.369 68.526 68.868 0.044 0.000 0.860 203 T HN 0.554 nan 8.240 nan 0.000 0.442 204 A N -1.292 121.562 122.820 0.057 0.000 2.480 204 A HA 0.398 4.718 4.320 0.001 0.000 0.191 204 A C 1.650 179.279 177.584 0.074 0.000 1.503 204 A CA 0.509 52.579 52.037 0.056 0.000 1.110 204 A CB 0.138 19.172 19.000 0.057 0.000 1.401 204 A HN 0.346 nan 8.150 nan 0.000 0.533 205 E N 1.175 121.447 120.200 0.119 0.000 2.023 205 E HA -0.162 4.188 4.350 0.001 0.000 0.196 205 E C 1.835 178.402 176.600 -0.054 0.000 1.003 205 E CA 1.654 58.152 56.400 0.164 0.000 0.809 205 E CB -0.318 29.639 29.700 0.427 0.000 0.755 205 E HN 0.537 nan 8.360 nan 0.000 0.449 206 R N 0.578 121.050 120.500 -0.047 0.000 2.178 206 R HA -0.238 4.102 4.340 0.001 0.000 0.257 206 R C 2.086 178.328 176.300 -0.097 0.000 1.163 206 R CA 1.490 57.534 56.100 -0.093 0.000 0.981 206 R CB -0.281 29.998 30.300 -0.035 0.000 0.878 206 R HN 0.148 nan 8.270 nan 0.000 0.454 207 E N 0.323 120.494 120.200 -0.048 0.000 2.047 207 E HA -0.116 4.235 4.350 0.001 0.000 0.191 207 E C 2.025 178.593 176.600 -0.054 0.000 0.987 207 E CA 0.958 57.339 56.400 -0.031 0.000 0.799 207 E CB -0.157 29.547 29.700 0.007 0.000 0.752 207 E HN 0.286 nan 8.360 nan 0.000 0.449 208 I N 0.600 121.138 120.570 -0.053 0.000 2.179 208 I HA -0.197 3.973 4.170 0.001 0.000 0.242 208 I C 2.385 178.358 176.117 -0.240 0.000 1.088 208 I CA 0.851 62.118 61.300 -0.055 0.000 1.357 208 I CB -1.576 36.464 38.000 0.067 0.000 1.051 208 I HN -0.068 nan 8.210 nan 0.000 0.409 209 V N 1.191 120.865 119.914 -0.399 0.000 2.453 209 V HA -0.250 3.871 4.120 0.001 0.000 0.252 209 V C 2.771 178.702 176.094 -0.271 0.000 1.068 209 V CA 1.752 63.773 62.300 -0.464 0.000 1.070 209 V CB -0.980 30.525 31.823 -0.530 0.000 0.664 209 V HN 0.419 nan 8.190 nan 0.000 0.461 210 R N -0.160 120.229 120.500 -0.185 0.000 2.090 210 R HA -0.150 4.191 4.340 0.001 0.000 0.228 210 R C 2.096 178.332 176.300 -0.107 0.000 1.110 210 R CA 1.744 57.775 56.100 -0.116 0.000 0.973 210 R CB -0.305 29.949 30.300 -0.076 0.000 0.869 210 R HN 0.569 nan 8.270 nan 0.000 0.440 211 D N 0.324 120.658 120.400 -0.110 0.000 2.117 211 D HA -0.084 4.557 4.640 0.001 0.000 0.198 211 D C 1.938 178.141 176.300 -0.162 0.000 0.982 211 D CA 0.987 54.944 54.000 -0.072 0.000 0.828 211 D CB 0.007 40.824 40.800 0.029 0.000 0.967 211 D HN 0.183 nan 8.370 nan 0.000 0.464 212 I N 0.341 120.685 120.570 -0.376 0.000 2.208 212 I HA -0.273 3.898 4.170 0.001 0.000 0.245 212 I C 2.474 178.474 176.117 -0.194 0.000 1.097 212 I CA 1.056 62.064 61.300 -0.487 0.000 1.363 212 I CB -0.326 37.310 38.000 -0.608 0.000 1.051 212 I HN 0.055 nan 8.210 nan 0.000 0.413 213 K N 1.399 121.721 120.400 -0.130 0.000 2.009 213 K HA -0.231 4.089 4.320 0.001 0.000 0.210 213 K C 1.838 178.465 176.600 0.044 0.000 1.049 213 K CA 2.014 58.300 56.287 -0.002 0.000 0.929 213 K CB -0.045 32.463 32.500 0.013 0.000 0.714 213 K HN 0.406 nan 8.250 nan 0.000 0.440 214 E N -0.403 119.779 120.200 -0.030 0.000 2.358 214 E HA -0.099 4.252 4.350 0.001 0.000 0.195 214 E C 1.658 178.255 176.600 -0.004 0.000 1.010 214 E CA 0.568 56.932 56.400 -0.060 0.000 0.856 214 E CB 0.253 29.902 29.700 -0.086 0.000 0.795 214 E HN 0.111 nan 8.360 nan 0.000 0.504 215 K N 0.114 120.526 120.400 0.020 0.000 2.242 215 K HA 0.178 4.499 4.320 0.001 0.000 0.200 215 K C 1.587 178.245 176.600 0.097 0.000 1.050 215 K CA 0.564 56.889 56.287 0.063 0.000 0.981 215 K CB 0.487 33.047 32.500 0.101 0.000 0.795 215 K HN 0.045 nan 8.250 nan 0.000 0.477 216 L N -0.802 120.478 121.223 0.094 0.000 2.685 216 L HA 0.231 4.572 4.340 0.001 0.000 0.235 216 L C 0.141 177.148 176.870 0.228 0.000 1.070 216 L CA -0.274 54.650 54.840 0.141 0.000 0.888 216 L CB 0.512 42.619 42.059 0.080 0.000 1.203 216 L HN -0.055 nan 8.230 nan 0.000 0.499 217 C N 1.032 120.467 119.300 0.224 0.000 2.657 217 C HA 0.358 4.818 4.460 0.001 0.000 0.404 217 C C 0.103 175.354 174.990 0.434 0.000 1.291 217 C CA -0.355 58.820 59.018 0.261 0.000 2.218 217 C CB -0.592 27.311 27.740 0.272 0.000 2.687 217 C HN 0.402 nan 8.230 nan 0.000 0.634 218 Y N -0.996 119.437 120.300 0.221 0.000 2.725 218 Y HA 0.703 5.255 4.550 0.003 0.000 0.333 218 Y C -1.270 174.714 175.900 0.139 0.000 1.242 218 Y CA -1.382 56.847 58.100 0.215 0.000 1.059 218 Y CB 0.332 38.900 38.460 0.179 0.000 1.306 218 Y HN 0.318 nan 8.280 nan 0.000 0.454 219 V N 2.024 122.097 119.914 0.266 0.000 2.472 219 V HA 0.812 4.932 4.120 0.001 0.000 0.290 219 V C 0.376 176.566 176.094 0.160 0.000 1.037 219 V CA -0.430 61.922 62.300 0.086 0.000 0.908 219 V CB 0.891 32.770 31.823 0.094 0.000 0.985 219 V HN 1.064 nan 8.190 nan 0.000 0.454 220 A N 3.662 126.477 122.820 -0.009 0.000 2.354 220 A HA 0.526 4.846 4.320 0.001 0.000 0.269 220 A C 0.957 178.482 177.584 -0.098 0.000 1.109 220 A CA -0.378 51.628 52.037 -0.052 0.000 0.800 220 A CB 0.468 19.326 19.000 -0.237 0.000 1.045 220 A HN 0.986 nan 8.150 nan 0.000 0.489 221 L N 0.345 121.521 121.223 -0.078 0.000 2.156 221 L HA 0.029 4.369 4.340 0.001 0.000 0.208 221 L C -0.033 176.764 176.870 -0.122 0.000 1.095 221 L CA 1.284 56.063 54.840 -0.101 0.000 0.770 221 L CB 0.241 42.261 42.059 -0.065 0.000 0.914 221 L HN 0.771 nan 8.230 nan 0.000 0.439 222 D N -1.593 118.742 120.400 -0.110 0.000 2.358 222 D HA 0.028 4.669 4.640 0.001 0.000 0.253 222 D C 0.415 176.673 176.300 -0.069 0.000 1.288 222 D CA -0.473 53.477 54.000 -0.082 0.000 0.950 222 D CB 0.901 41.655 40.800 -0.077 0.000 1.197 222 D HN 0.019 nan 8.370 nan 0.000 0.550 223 F N 3.373 123.231 119.950 -0.153 0.000 2.069 223 F HA -0.138 4.390 4.527 0.001 0.000 0.298 223 F C 1.860 177.649 175.800 -0.018 0.000 1.113 223 F CA 1.813 59.763 58.000 -0.083 0.000 1.214 223 F CB 0.222 39.216 39.000 -0.011 0.000 0.978 223 F HN 0.421 nan 8.300 nan 0.000 0.474 224 E N -0.109 120.063 120.200 -0.047 0.000 2.058 224 E HA -0.293 4.058 4.350 0.001 0.000 0.194 224 E C 2.218 178.721 176.600 -0.163 0.000 0.997 224 E CA 1.348 57.672 56.400 -0.125 0.000 0.801 224 E CB -0.478 29.226 29.700 0.008 0.000 0.746 224 E HN 0.504 nan 8.360 nan 0.000 0.450 225 N N 0.429 119.054 118.700 -0.125 0.000 2.188 225 N HA -0.202 4.539 4.740 0.001 0.000 0.184 225 N C 1.820 177.225 175.510 -0.176 0.000 1.018 225 N CA 0.976 53.953 53.050 -0.121 0.000 0.858 225 N CB 0.121 38.552 38.487 -0.093 0.000 0.989 225 N HN 0.037 nan 8.380 nan 0.000 0.426 226 E N 0.353 120.382 120.200 -0.285 0.000 2.150 226 E HA -0.044 4.307 4.350 0.001 0.000 0.193 226 E C 2.055 178.460 176.600 -0.325 0.000 0.985 226 E CA 0.808 56.938 56.400 -0.450 0.000 0.814 226 E CB -0.007 29.153 29.700 -0.900 0.000 0.752 226 E HN 0.280 nan 8.360 nan 0.000 0.466 227 M N -0.188 119.263 119.600 -0.249 0.000 2.086 227 M HA -0.096 4.385 4.480 0.001 0.000 0.261 227 M C 2.297 178.583 176.300 -0.024 0.000 1.067 227 M CA 1.609 56.880 55.300 -0.050 0.000 1.116 227 M CB -1.070 31.380 32.600 -0.249 0.000 1.348 227 M HN 0.253 nan 8.290 nan 0.000 0.407 228 A N -0.310 122.467 122.820 -0.072 0.000 1.972 228 A HA -0.137 4.183 4.320 0.001 0.000 0.219 228 A C 2.259 179.831 177.584 -0.019 0.000 1.169 228 A CA 2.171 54.184 52.037 -0.041 0.000 0.635 228 A CB -1.020 17.951 19.000 -0.049 0.000 0.810 228 A HN 0.504 nan 8.150 nan 0.000 0.446 229 T N 0.284 114.821 114.554 -0.027 0.000 2.737 229 T HA 0.015 4.365 4.350 0.001 0.000 0.265 229 T C 2.063 176.787 174.700 0.039 0.000 1.038 229 T CA 1.461 63.558 62.100 -0.006 0.000 1.144 229 T CB -0.392 68.459 68.868 -0.028 0.000 0.866 229 T HN 0.572 nan 8.240 nan 0.000 0.434 230 A N 0.574 123.449 122.820 0.092 0.000 2.239 230 A HA 0.485 4.805 4.320 0.001 0.000 0.209 230 A C 2.200 179.828 177.584 0.074 0.000 1.171 230 A CA 1.125 53.242 52.037 0.132 0.000 0.768 230 A CB -0.544 18.614 19.000 0.264 0.000 0.790 230 A HN 0.484 nan 8.150 nan 0.000 0.478 231 A N -0.512 122.334 122.820 0.044 0.000 2.140 231 A HA 0.210 4.531 4.320 0.001 0.000 0.209 231 A C 2.125 179.718 177.584 0.014 0.000 1.181 231 A CA 1.290 53.340 52.037 0.021 0.000 0.824 231 A CB -0.227 18.777 19.000 0.006 0.000 0.879 231 A HN 0.859 nan 8.150 nan 0.000 0.480 232 S N -0.892 114.816 115.700 0.014 0.000 2.512 232 S HA 0.279 4.750 4.470 0.001 0.000 0.216 232 S C 0.718 175.326 174.600 0.013 0.000 1.006 232 S CA 0.772 58.977 58.200 0.009 0.000 0.915 232 S CB -0.269 62.932 63.200 0.002 0.000 0.824 232 S HN 0.985 nan 8.310 nan 0.000 0.497 233 S N 0.717 116.430 115.700 0.021 0.000 2.776 233 S HA 0.617 5.088 4.470 0.001 0.000 0.292 233 S C -0.002 174.620 174.600 0.036 0.000 1.187 233 S CA 0.040 58.254 58.200 0.024 0.000 0.834 233 S CB 0.998 64.209 63.200 0.019 0.000 1.199 233 S HN 0.514 nan 8.310 nan 0.000 0.514 234 S N -0.462 115.260 115.700 0.036 0.000 2.602 234 S HA 0.257 4.727 4.470 0.001 0.000 0.240 234 S C 1.439 176.070 174.600 0.052 0.000 0.992 234 S CA 0.351 58.579 58.200 0.047 0.000 0.971 234 S CB 0.035 63.258 63.200 0.039 0.000 0.855 234 S HN 0.742 nan 8.310 nan 0.000 0.481 235 S N 2.041 117.768 115.700 0.045 0.000 2.408 235 S HA -0.157 4.314 4.470 0.001 0.000 0.241 235 S C 1.289 175.927 174.600 0.063 0.000 1.080 235 S CA 1.866 60.091 58.200 0.042 0.000 1.109 235 S CB -0.476 62.743 63.200 0.033 0.000 0.966 235 S HN 0.718 nan 8.310 nan 0.000 0.449 236 L N 0.923 122.207 121.223 0.103 0.000 2.693 236 L HA 0.289 4.630 4.340 0.001 0.000 0.235 236 L C 0.330 177.300 176.870 0.166 0.000 1.127 236 L CA -0.291 54.648 54.840 0.164 0.000 0.914 236 L CB -0.037 42.188 42.059 0.277 0.000 1.193 236 L HN 0.126 nan 8.230 nan 0.000 0.502 237 E N 2.178 122.447 120.200 0.116 0.000 2.415 237 E HA 0.203 4.554 4.350 0.001 0.000 0.262 237 E C -0.233 176.428 176.600 0.101 0.000 1.038 237 E CA 0.447 56.908 56.400 0.101 0.000 0.921 237 E CB 1.223 30.969 29.700 0.076 0.000 0.950 237 E HN 0.020 nan 8.360 nan 0.000 0.438 238 K N 0.637 121.100 120.400 0.104 0.000 2.512 238 K HA 0.445 4.766 4.320 0.001 0.000 0.263 238 K C -0.851 175.812 176.600 0.105 0.000 0.966 238 K CA -0.726 55.623 56.287 0.103 0.000 0.851 238 K CB 2.390 34.962 32.500 0.121 0.000 1.395 238 K HN 0.318 nan 8.250 nan 0.000 0.440 239 S N 0.420 116.185 115.700 0.108 0.000 2.566 239 S HA 0.574 5.045 4.470 0.001 0.000 0.298 239 S C -1.704 172.999 174.600 0.173 0.000 1.083 239 S CA -0.566 57.704 58.200 0.116 0.000 0.978 239 S CB 1.131 64.378 63.200 0.077 0.000 1.073 239 S HN 0.504 nan 8.310 nan 0.000 0.491 240 Y N 1.597 121.901 120.300 0.006 0.000 2.315 240 Y HA 0.313 4.863 4.550 0.001 0.000 0.324 240 Y C -0.538 175.358 175.900 -0.006 0.000 1.062 240 Y CA -0.398 57.701 58.100 -0.001 0.000 1.159 240 Y CB 0.975 39.429 38.460 -0.011 0.000 1.145 240 Y HN 0.658 nan 8.280 nan 0.000 0.442 241 E N 7.116 127.145 120.200 -0.286 0.000 2.152 241 E HA 0.286 4.637 4.350 0.001 0.000 0.285 241 E C -0.573 175.873 176.600 -0.256 0.000 1.043 241 E CA -0.365 55.920 56.400 -0.192 0.000 0.839 241 E CB 0.642 30.252 29.700 -0.150 0.000 1.069 241 E HN 0.706 nan 8.360 nan 0.000 0.399 242 L N 4.986 126.178 121.223 -0.050 0.000 2.468 242 L HA 0.126 4.466 4.340 0.001 0.000 0.253 242 L C -1.580 175.277 176.870 -0.022 0.000 1.237 242 L CA -1.405 53.450 54.840 0.026 0.000 0.823 242 L CB -0.357 41.755 42.059 0.088 0.000 1.124 242 L HN 0.503 nan 8.230 nan 0.000 0.504 243 P HA -0.058 nan 4.420 nan 0.000 0.220 243 P C 0.852 178.154 177.300 0.003 0.000 1.154 243 P CA 0.643 63.741 63.100 -0.002 0.000 0.830 243 P CB 0.001 31.713 31.700 0.020 0.000 0.803 244 D N -0.174 120.235 120.400 0.016 0.000 2.170 244 D HA -0.181 4.460 4.640 0.001 0.000 0.193 244 D C 1.661 177.962 176.300 0.001 0.000 1.004 244 D CA 2.543 56.549 54.000 0.010 0.000 0.860 244 D CB -1.132 39.675 40.800 0.011 0.000 0.931 244 D HN 0.331 nan 8.370 nan 0.000 0.448 245 G N -0.151 108.648 108.800 -0.002 0.000 3.465 245 G HA2 -0.242 3.718 3.960 0.001 0.000 0.196 245 G HA3 -0.242 3.718 3.960 0.001 0.000 0.196 245 G C 0.059 174.958 174.900 -0.002 0.000 1.170 245 G CA 0.187 45.282 45.100 -0.007 0.000 0.887 245 G HN 0.638 nan 8.290 nan 0.000 0.444 246 Q N 1.990 121.796 119.800 0.009 0.000 2.362 246 Q HA 0.346 4.686 4.340 0.001 0.000 0.305 246 Q C 0.287 176.305 176.000 0.031 0.000 1.120 246 Q CA 0.085 55.904 55.803 0.025 0.000 1.011 246 Q CB 0.350 29.107 28.738 0.033 0.000 1.048 246 Q HN 0.349 nan 8.270 nan 0.000 0.386 247 V N 6.736 126.672 119.914 0.036 0.000 2.732 247 V HA 0.367 4.488 4.120 0.001 0.000 0.297 247 V C 0.474 176.617 176.094 0.081 0.000 1.060 247 V CA -0.248 62.077 62.300 0.041 0.000 1.038 247 V CB 0.963 32.804 31.823 0.030 0.000 1.003 247 V HN 0.813 nan 8.190 nan 0.000 0.481 248 I N 0.579 121.193 120.570 0.073 0.000 2.865 248 I HA 0.752 4.923 4.170 0.001 0.000 0.302 248 I C -0.595 175.582 176.117 0.101 0.000 1.140 248 I CA -0.361 60.988 61.300 0.082 0.000 1.021 248 I CB 2.796 40.628 38.000 -0.279 0.000 1.233 248 I HN 0.527 nan 8.210 nan 0.000 0.427 249 T N 5.988 120.632 114.554 0.150 0.000 2.855 249 T HA 0.687 5.037 4.350 0.001 0.000 0.281 249 T C -0.156 174.612 174.700 0.114 0.000 1.007 249 T CA -0.462 61.710 62.100 0.120 0.000 1.009 249 T CB 1.803 70.736 68.868 0.108 0.000 0.983 249 T HN 0.453 nan 8.240 nan 0.000 0.455 250 I N 0.841 121.462 120.570 0.085 0.000 2.646 250 I HA 0.685 4.855 4.170 0.001 0.000 0.299 250 I C 0.798 176.952 176.117 0.063 0.000 1.036 250 I CA -0.937 60.399 61.300 0.060 0.000 1.074 250 I CB 2.272 40.291 38.000 0.032 0.000 1.258 250 I HN 0.836 nan 8.210 nan 0.000 0.430 251 G N 2.575 111.392 108.800 0.028 0.000 2.665 251 G HA2 0.005 3.966 3.960 0.001 0.000 0.204 251 G HA3 0.005 3.966 3.960 0.001 0.000 0.204 251 G C 0.650 175.523 174.900 -0.045 0.000 1.883 251 G CA 0.109 45.236 45.100 0.044 0.000 0.734 251 G HN 0.633 nan 8.290 nan 0.000 0.811 252 N N 1.162 119.758 118.700 -0.174 0.000 2.520 252 N HA 0.000 4.741 4.740 0.001 0.000 0.185 252 N C 1.380 176.361 175.510 -0.882 0.000 1.068 252 N CA 1.483 54.120 53.050 -0.688 0.000 0.911 252 N CB -0.159 38.078 38.487 -0.416 0.000 0.961 252 N HN 0.440 nan 8.380 nan 0.000 0.446 253 E N 0.427 120.387 120.200 -0.400 0.000 2.268 253 E HA -0.020 4.331 4.350 0.001 0.000 0.195 253 E C 1.764 178.203 176.600 -0.268 0.000 0.995 253 E CA 0.685 56.913 56.400 -0.287 0.000 0.836 253 E CB -0.046 29.563 29.700 -0.152 0.000 0.763 253 E HN 0.470 nan 8.360 nan 0.000 0.491 254 R N -0.227 120.125 120.500 -0.247 0.000 2.096 254 R HA -0.115 4.226 4.340 0.001 0.000 0.235 254 R C 1.686 177.825 176.300 -0.269 0.000 1.127 254 R CA 1.610 57.640 56.100 -0.117 0.000 0.968 254 R CB -0.299 30.079 30.300 0.130 0.000 0.861 254 R HN 0.371 nan 8.270 nan 0.000 0.440 255 F N -1.711 118.023 119.950 -0.361 0.000 2.720 255 F HA 0.397 4.924 4.527 0.001 0.000 0.301 255 F C 1.724 177.487 175.800 -0.063 0.000 1.103 255 F CA -0.617 57.113 58.000 -0.450 0.000 1.291 255 F CB -0.030 38.559 39.000 -0.685 0.000 1.086 255 F HN -0.332 nan 8.300 nan 0.000 0.592 256 R N 0.075 120.465 120.500 -0.185 0.000 2.148 256 R HA -0.061 4.280 4.340 0.001 0.000 0.223 256 R C 2.302 178.739 176.300 0.228 0.000 1.088 256 R CA 1.207 57.402 56.100 0.159 0.000 0.985 256 R CB -0.762 29.556 30.300 0.030 0.000 0.880 256 R HN 0.586 nan 8.270 nan 0.000 0.451 257 C N 1.207 120.572 119.300 0.108 0.000 2.462 257 C HA 0.075 4.536 4.460 0.001 0.000 0.278 257 C C -0.681 174.315 174.990 0.010 0.000 1.253 257 C CA 0.433 59.564 59.018 0.187 0.000 1.713 257 C CB -0.890 26.902 27.740 0.088 0.000 2.049 257 C HN 0.226 nan 8.230 nan 0.000 0.477 258 P HA -0.052 nan 4.420 nan 0.000 0.223 258 P C 1.284 178.507 177.300 -0.130 0.000 1.151 258 P CA 1.393 64.272 63.100 -0.369 0.000 0.787 258 P CB -0.261 31.027 31.700 -0.686 0.000 0.788 259 E N -0.356 119.815 120.200 -0.049 0.000 2.273 259 E HA -0.157 4.194 4.350 0.001 0.000 0.198 259 E C 1.437 177.882 176.600 -0.259 0.000 1.002 259 E CA 1.465 57.798 56.400 -0.112 0.000 0.828 259 E CB -1.306 28.250 29.700 -0.239 0.000 0.747 259 E HN 0.125 nan 8.360 nan 0.000 0.491 260 T N 0.456 114.875 114.554 -0.225 0.000 2.897 260 T HA -0.116 4.235 4.350 0.001 0.000 0.271 260 T C 1.595 176.120 174.700 -0.291 0.000 1.084 260 T CA 0.994 62.892 62.100 -0.336 0.000 1.123 260 T CB -0.142 68.542 68.868 -0.307 0.000 0.865 260 T HN 0.203 nan 8.240 nan 0.000 0.496 261 L N -0.706 120.375 121.223 -0.237 0.000 2.217 261 L HA 0.054 4.395 4.340 0.001 0.000 0.211 261 L C 1.795 178.378 176.870 -0.478 0.000 1.107 261 L CA 1.225 55.853 54.840 -0.352 0.000 0.783 261 L CB -0.361 41.432 42.059 -0.444 0.000 0.919 261 L HN 0.301 nan 8.230 nan 0.000 0.442 262 F N -1.068 118.720 119.950 -0.270 0.000 2.622 262 F HA 0.113 4.641 4.527 0.001 0.000 0.288 262 F C 1.000 176.648 175.800 -0.254 0.000 1.120 262 F CA -0.014 57.832 58.000 -0.257 0.000 1.423 262 F CB 0.364 39.095 39.000 -0.447 0.000 1.127 262 F HN -0.050 nan 8.300 nan 0.000 0.588 263 Q N 0.722 120.330 119.800 -0.320 0.000 2.798 263 Q HA 0.210 4.550 4.340 0.001 0.000 0.250 263 Q C -2.163 173.518 176.000 -0.532 0.000 1.006 263 Q CA -1.660 53.834 55.803 -0.515 0.000 0.759 263 Q CB 1.386 29.523 28.738 -1.002 0.000 1.201 263 Q HN -0.020 nan 8.270 nan 0.000 0.486 264 P HA -0.200 nan 4.420 nan 0.000 0.221 264 P C 1.231 178.447 177.300 -0.140 0.000 1.145 264 P CA 1.250 64.226 63.100 -0.207 0.000 0.795 264 P CB 0.175 31.789 31.700 -0.143 0.000 0.775 265 S N -2.386 113.244 115.700 -0.115 0.000 2.641 265 S HA -0.087 4.384 4.470 0.001 0.000 0.239 265 S C 1.431 176.134 174.600 0.172 0.000 0.972 265 S CA 0.506 58.712 58.200 0.008 0.000 0.954 265 S CB -1.367 61.848 63.200 0.025 0.000 0.767 265 S HN -0.060 nan 8.310 nan 0.000 0.539 266 F N 2.139 121.977 119.950 -0.186 0.000 2.335 266 F HA 0.335 4.863 4.527 0.001 0.000 0.296 266 F C 1.785 177.419 175.800 -0.276 0.000 1.091 266 F CA -0.516 57.328 58.000 -0.259 0.000 1.399 266 F CB -0.335 38.379 39.000 -0.477 0.000 1.067 266 F HN 0.392 nan 8.300 nan 0.000 0.520 267 I N -3.155 117.369 120.570 -0.076 0.000 3.914 267 I HA 0.504 4.675 4.170 0.001 0.000 0.333 267 I C 1.194 177.311 176.117 0.000 0.000 1.449 267 I CA 0.440 61.716 61.300 -0.040 0.000 1.135 267 I CB -0.332 37.621 38.000 -0.079 0.000 1.073 267 I HN 0.150 nan 8.210 nan 0.000 0.401 268 G N 2.129 110.938 108.800 0.015 0.000 2.176 268 G HA2 -0.267 3.694 3.960 0.001 0.000 0.252 268 G HA3 -0.267 3.694 3.960 0.001 0.000 0.252 268 G C -0.020 174.876 174.900 -0.007 0.000 1.024 268 G CA 0.082 45.191 45.100 0.016 0.000 0.755 268 G HN 0.483 nan 8.290 nan 0.000 0.507 269 M N 0.391 119.974 119.600 -0.028 0.000 2.080 269 M HA 0.259 4.739 4.480 0.001 0.000 0.350 269 M C 0.892 177.169 176.300 -0.039 0.000 1.173 269 M CA -0.158 55.118 55.300 -0.040 0.000 1.052 269 M CB 0.827 33.390 32.600 -0.062 0.000 1.577 269 M HN 0.181 nan 8.290 nan 0.000 0.455 270 E N 1.361 121.543 120.200 -0.029 0.000 2.322 270 E HA 0.037 4.387 4.350 0.001 0.000 0.195 270 E C 0.211 176.790 176.600 -0.036 0.000 1.198 270 E CA -0.196 56.188 56.400 -0.026 0.000 1.132 270 E CB 0.238 29.928 29.700 -0.016 0.000 1.213 270 E HN 0.486 nan 8.360 nan 0.000 0.450 271 S N 0.055 115.725 115.700 -0.049 0.000 2.713 271 S HA 0.633 5.103 4.470 0.001 0.000 0.277 271 S C -0.190 174.371 174.600 -0.064 0.000 1.168 271 S CA -0.540 57.626 58.200 -0.057 0.000 0.994 271 S CB 1.114 64.273 63.200 -0.069 0.000 1.054 271 S HN 0.229 nan 8.310 nan 0.000 0.555 272 A N 0.502 123.280 122.820 -0.069 0.000 2.311 272 A HA 0.766 5.087 4.320 0.001 0.000 0.334 272 A C 0.500 178.035 177.584 -0.082 0.000 1.139 272 A CA -0.307 51.685 52.037 -0.074 0.000 0.830 272 A CB 0.481 19.434 19.000 -0.079 0.000 1.234 272 A HN 1.028 nan 8.150 nan 0.000 0.483 273 G N -0.442 108.327 108.800 -0.051 0.000 2.634 273 G HA2 0.399 4.360 3.960 0.001 0.000 0.255 273 G HA3 0.399 4.360 3.960 0.001 0.000 0.255 273 G C 1.015 175.912 174.900 -0.006 0.000 1.205 273 G CA 0.015 45.123 45.100 0.013 0.000 0.884 273 G HN 1.215 nan 8.290 nan 0.000 0.549 274 I N -1.201 119.310 120.570 -0.097 0.000 2.567 274 I HA -0.183 3.987 4.170 0.001 0.000 0.257 274 I C 2.175 178.304 176.117 0.021 0.000 1.184 274 I CA 1.609 62.834 61.300 -0.125 0.000 1.451 274 I CB -0.599 37.229 38.000 -0.287 0.000 1.089 274 I HN 0.624 nan 8.210 nan 0.000 0.441 275 H N 1.418 120.435 119.070 -0.088 0.000 2.363 275 H HA -0.011 4.545 4.556 0.001 0.000 0.301 275 H C 1.675 177.058 175.328 0.092 0.000 1.074 275 H CA 1.565 57.651 56.048 0.063 0.000 1.354 275 H CB -1.064 28.804 29.762 0.176 0.000 1.397 275 H HN 0.483 nan 8.280 nan 0.000 0.516 276 E N 0.497 120.451 120.200 -0.410 0.000 2.051 276 E HA -0.130 4.220 4.350 0.001 0.000 0.192 276 E C 2.395 178.974 176.600 -0.035 0.000 0.991 276 E CA 2.246 58.509 56.400 -0.229 0.000 0.799 276 E CB 0.025 29.535 29.700 -0.317 0.000 0.748 276 E HN 0.740 nan 8.360 nan 0.000 0.449 277 T N -1.577 112.942 114.554 -0.059 0.000 2.833 277 T HA -0.123 4.228 4.350 0.001 0.000 0.269 277 T C 2.002 176.690 174.700 -0.020 0.000 1.054 277 T CA 1.573 63.647 62.100 -0.044 0.000 1.135 277 T CB -0.497 68.335 68.868 -0.060 0.000 0.869 277 T HN -0.026 nan 8.240 nan 0.000 0.466 278 T N 0.752 115.319 114.554 0.021 0.000 2.777 278 T HA -0.022 4.329 4.350 0.001 0.000 0.266 278 T C 1.455 176.202 174.700 0.079 0.000 1.040 278 T CA 1.319 63.447 62.100 0.046 0.000 1.141 278 T CB -0.525 68.397 68.868 0.091 0.000 0.868 278 T HN 0.565 nan 8.240 nan 0.000 0.444 279 Y N 2.285 122.590 120.300 0.008 0.000 2.200 279 Y HA -0.033 4.518 4.550 0.001 0.000 0.290 279 Y C 2.012 177.908 175.900 -0.008 0.000 1.137 279 Y CA 1.080 59.204 58.100 0.039 0.000 1.163 279 Y CB -0.783 37.711 38.460 0.057 0.000 0.988 279 Y HN 0.253 nan 8.280 nan 0.000 0.518 280 N N -0.875 117.720 118.700 -0.176 0.000 2.166 280 N HA -0.222 4.518 4.740 0.001 0.000 0.186 280 N C 2.060 177.441 175.510 -0.215 0.000 1.019 280 N CA 1.177 54.075 53.050 -0.252 0.000 0.856 280 N CB -0.317 38.100 38.487 -0.116 0.000 0.993 280 N HN 0.295 nan 8.380 nan 0.000 0.426 281 S N 0.943 116.553 115.700 -0.150 0.000 2.368 281 S HA -0.045 4.426 4.470 0.001 0.000 0.225 281 S C 1.895 176.386 174.600 -0.181 0.000 1.030 281 S CA 0.774 58.889 58.200 -0.142 0.000 0.999 281 S CB -0.186 62.953 63.200 -0.101 0.000 0.844 281 S HN 0.207 nan 8.310 nan 0.000 0.459 282 I N 1.276 121.717 120.570 -0.214 0.000 2.179 282 I HA -0.168 4.002 4.170 0.001 0.000 0.242 282 I C 2.477 178.436 176.117 -0.263 0.000 1.088 282 I CA 1.063 62.196 61.300 -0.278 0.000 1.357 282 I CB -0.408 37.325 38.000 -0.445 0.000 1.051 282 I HN 0.331 nan 8.210 nan 0.000 0.409 283 M N 0.422 119.827 119.600 -0.324 0.000 2.337 283 M HA -0.200 4.280 4.480 0.001 0.000 0.261 283 M C 1.906 178.108 176.300 -0.162 0.000 1.067 283 M CA 1.501 56.635 55.300 -0.277 0.000 1.074 283 M CB -0.962 31.378 32.600 -0.434 0.000 1.395 283 M HN 0.148 nan 8.290 nan 0.000 0.431 284 K N -0.631 119.680 120.400 -0.148 0.000 2.487 284 K HA 0.048 4.369 4.320 0.001 0.000 0.192 284 K C 0.297 176.895 176.600 -0.002 0.000 1.027 284 K CA 0.121 56.366 56.287 -0.069 0.000 1.054 284 K CB -0.011 32.434 32.500 -0.091 0.000 0.824 284 K HN 0.332 nan 8.250 nan 0.000 0.510 285 C N 0.574 119.845 119.300 -0.048 0.000 2.407 285 C HA 0.257 4.718 4.460 0.001 0.000 0.366 285 C C 0.416 175.398 174.990 -0.014 0.000 1.213 285 C CA -1.123 57.896 59.018 0.000 0.000 2.011 285 C CB 1.153 28.850 27.740 -0.071 0.000 2.306 285 C HN 0.356 nan 8.230 nan 0.000 0.527 286 D N 0.733 121.121 120.400 -0.020 0.000 2.583 286 D HA -0.031 4.609 4.640 0.001 0.000 0.232 286 D C 0.952 177.220 176.300 -0.053 0.000 1.128 286 D CA 0.447 54.411 54.000 -0.058 0.000 0.859 286 D CB 0.351 41.081 40.800 -0.116 0.000 1.169 286 D HN 0.507 nan 8.370 nan 0.000 0.481 287 I N 1.988 122.538 120.570 -0.034 0.000 2.700 287 I HA -0.256 3.915 4.170 0.001 0.000 0.261 287 I C 0.520 176.638 176.117 0.001 0.000 1.219 287 I CA 1.256 62.550 61.300 -0.009 0.000 1.463 287 I CB 0.149 38.151 38.000 0.004 0.000 1.092 287 I HN 0.359 nan 8.210 nan 0.000 0.452 288 D N 0.707 121.095 120.400 -0.019 0.000 2.333 288 D HA -0.034 4.607 4.640 0.001 0.000 0.208 288 D C 1.829 178.134 176.300 0.008 0.000 0.984 288 D CA 0.969 54.967 54.000 -0.004 0.000 0.873 288 D CB 0.054 40.843 40.800 -0.019 0.000 0.935 288 D HN 0.597 nan 8.370 nan 0.000 0.521 289 I N -2.455 118.102 120.570 -0.022 0.000 4.018 289 I HA 0.254 4.425 4.170 0.001 0.000 0.337 289 I C 1.431 177.561 176.117 0.020 0.000 1.327 289 I CA -0.290 61.020 61.300 0.017 0.000 1.100 289 I CB 0.331 38.295 38.000 -0.061 0.000 1.025 289 I HN -0.226 nan 8.210 nan 0.000 0.396 290 R N 1.796 122.293 120.500 -0.005 0.000 2.081 290 R HA -0.125 4.215 4.340 0.001 0.000 0.235 290 R C 2.088 178.426 176.300 0.063 0.000 1.131 290 R CA 1.522 57.587 56.100 -0.057 0.000 0.960 290 R CB -0.373 29.911 30.300 -0.026 0.000 0.856 290 R HN 0.381 nan 8.270 nan 0.000 0.436 291 K N 1.013 121.501 120.400 0.148 0.000 2.015 291 K HA -0.210 4.110 4.320 0.001 0.000 0.216 291 K C 1.668 178.361 176.600 0.156 0.000 1.052 291 K CA 2.130 58.529 56.287 0.186 0.000 0.937 291 K CB -0.082 32.495 32.500 0.129 0.000 0.719 291 K HN 0.101 nan 8.250 nan 0.000 0.446 292 D N 0.483 120.954 120.400 0.117 0.000 2.149 292 D HA -0.186 4.455 4.640 0.001 0.000 0.198 292 D C 2.012 178.367 176.300 0.091 0.000 0.990 292 D CA 1.175 55.240 54.000 0.108 0.000 0.839 292 D CB -0.084 40.793 40.800 0.129 0.000 0.948 292 D HN 0.267 nan 8.370 nan 0.000 0.460 293 L N -0.335 120.919 121.223 0.051 0.000 2.023 293 L HA -0.181 4.160 4.340 0.001 0.000 0.205 293 L C 2.532 179.420 176.870 0.030 0.000 1.073 293 L CA 0.846 55.682 54.840 -0.006 0.000 0.745 293 L CB -0.548 41.441 42.059 -0.116 0.000 0.900 293 L HN -0.003 nan 8.230 nan 0.000 0.435 294 Y N 0.293 120.631 120.300 0.063 0.000 2.241 294 Y HA -0.232 4.319 4.550 0.001 0.000 0.286 294 Y C 2.380 178.314 175.900 0.057 0.000 1.166 294 Y CA 1.061 59.200 58.100 0.066 0.000 1.203 294 Y CB -0.580 37.922 38.460 0.069 0.000 0.977 294 Y HN 0.145 nan 8.280 nan 0.000 0.529 295 A N -0.938 122.008 122.820 0.209 0.000 2.337 295 A HA 0.151 4.471 4.320 0.001 0.000 0.227 295 A C 0.548 178.191 177.584 0.099 0.000 1.259 295 A CA 0.052 52.170 52.037 0.135 0.000 0.870 295 A CB -0.360 18.707 19.000 0.111 0.000 0.927 295 A HN 0.388 nan 8.150 nan 0.000 0.497 296 N N 0.966 119.724 118.700 0.096 0.000 2.636 296 N HA 0.049 4.789 4.740 0.001 0.000 0.287 296 N C -1.366 174.180 175.510 0.060 0.000 1.817 296 N CA -0.209 52.882 53.050 0.069 0.000 0.842 296 N CB 0.393 38.914 38.487 0.057 0.000 1.353 296 N HN 0.234 nan 8.380 nan 0.000 0.500 297 N N 1.451 120.195 118.700 0.073 0.000 2.399 297 N HA 0.117 4.857 4.740 0.001 0.000 0.259 297 N C -0.418 175.123 175.510 0.052 0.000 1.160 297 N CA 0.258 53.347 53.050 0.064 0.000 0.946 297 N CB 1.428 39.967 38.487 0.086 0.000 1.156 297 N HN 0.011 nan 8.380 nan 0.000 0.489 298 V N 4.619 124.555 119.914 0.036 0.000 2.394 298 V HA 0.359 4.479 4.120 0.001 0.000 0.282 298 V C 0.519 176.628 176.094 0.026 0.000 1.031 298 V CA -0.464 61.855 62.300 0.031 0.000 0.881 298 V CB 1.382 33.218 31.823 0.022 0.000 0.982 298 V HN 0.498 nan 8.190 nan 0.000 0.451 299 M N 4.727 124.345 119.600 0.031 0.000 2.238 299 M HA 0.582 5.062 4.480 0.001 0.000 0.350 299 M C -0.011 176.300 176.300 0.017 0.000 1.138 299 M CA -0.003 55.312 55.300 0.025 0.000 1.040 299 M CB 1.912 34.534 32.600 0.037 0.000 1.639 299 M HN 0.812 nan 8.290 nan 0.000 0.451 300 S N 1.746 117.450 115.700 0.007 0.000 2.627 300 S HA 1.022 5.493 4.470 0.001 0.000 0.283 300 S C -0.320 174.270 174.600 -0.017 0.000 1.127 300 S CA -0.185 58.014 58.200 -0.001 0.000 0.863 300 S CB 2.147 65.349 63.200 0.003 0.000 1.121 300 S HN 1.311 nan 8.310 nan 0.000 0.479 301 G N -0.323 108.453 108.800 -0.039 0.000 2.619 301 G HA2 0.324 4.285 3.960 0.001 0.000 0.686 301 G HA3 0.324 4.285 3.960 0.001 0.000 0.686 301 G C 0.484 175.321 174.900 -0.105 0.000 1.256 301 G CA -0.134 44.926 45.100 -0.066 0.000 0.826 301 G HN 1.713 nan 8.290 nan 0.000 0.619 302 G N -1.397 107.320 108.800 -0.138 0.000 2.623 302 G HA2 0.255 4.215 3.960 0.001 0.000 0.214 302 G HA3 0.255 4.215 3.960 0.001 0.000 0.214 302 G C 1.454 176.244 174.900 -0.183 0.000 1.138 302 G CA 1.968 46.959 45.100 -0.181 0.000 0.794 302 G HN 1.167 nan 8.290 nan 0.000 0.535 303 T N 0.744 115.232 114.554 -0.110 0.000 3.129 303 T HA 0.010 4.361 4.350 0.001 0.000 0.251 303 T C 2.379 177.101 174.700 0.037 0.000 1.117 303 T CA 1.298 63.370 62.100 -0.047 0.000 1.034 303 T CB 0.014 68.901 68.868 0.031 0.000 0.968 303 T HN 0.468 nan 8.240 nan 0.000 0.526 304 T N -0.768 113.779 114.554 -0.012 0.000 3.107 304 T HA 0.213 4.564 4.350 0.001 0.000 0.249 304 T C 1.628 176.345 174.700 0.029 0.000 1.096 304 T CA -0.150 61.981 62.100 0.051 0.000 1.012 304 T CB -0.214 68.670 68.868 0.027 0.000 0.977 304 T HN 0.052 nan 8.240 nan 0.000 0.527 305 M N 0.981 120.515 119.600 -0.110 0.000 2.659 305 M HA 0.249 4.730 4.480 0.001 0.000 0.243 305 M C -0.451 175.798 176.300 -0.085 0.000 1.111 305 M CA -0.250 54.974 55.300 -0.127 0.000 1.070 305 M CB -1.192 31.284 32.600 -0.206 0.000 1.525 305 M HN 0.310 nan 8.290 nan 0.000 0.517 306 Y N 1.472 121.807 120.300 0.059 0.000 2.526 306 Y HA 0.115 4.666 4.550 0.001 0.000 0.330 306 Y C -1.687 174.282 175.900 0.115 0.000 1.156 306 Y CA -2.099 56.060 58.100 0.098 0.000 1.419 306 Y CB -0.657 37.873 38.460 0.117 0.000 1.250 306 Y HN 0.093 nan 8.280 nan 0.000 0.540 307 P HA 0.070 nan 4.420 nan 0.000 0.265 307 P C 0.805 178.245 177.300 0.234 0.000 1.193 307 P CA 1.419 64.639 63.100 0.199 0.000 0.765 307 P CB 0.660 32.455 31.700 0.159 0.000 0.823 308 G N 2.784 111.678 108.800 0.157 0.000 2.225 308 G HA2 -0.338 3.622 3.960 0.001 0.000 0.254 308 G HA3 -0.338 3.622 3.960 0.001 0.000 0.254 308 G C 0.914 175.897 174.900 0.139 0.000 0.988 308 G CA 0.226 45.410 45.100 0.140 0.000 0.625 308 G HN 0.568 nan 8.290 nan 0.000 0.527 309 I N 0.950 121.633 120.570 0.189 0.000 2.394 309 I HA 0.132 4.303 4.170 0.001 0.000 0.251 309 I C 2.833 179.058 176.117 0.181 0.000 1.136 309 I CA 1.924 63.359 61.300 0.224 0.000 1.425 309 I CB -0.226 37.937 38.000 0.272 0.000 1.079 309 I HN 0.359 nan 8.210 nan 0.000 0.425 310 A N 0.670 123.569 122.820 0.131 0.000 1.877 310 A HA -0.258 4.063 4.320 0.001 0.000 0.216 310 A C 1.734 179.370 177.584 0.087 0.000 1.186 310 A CA 2.308 54.407 52.037 0.103 0.000 0.620 310 A CB -0.754 18.294 19.000 0.080 0.000 0.822 310 A HN 0.517 nan 8.150 nan 0.000 0.443 311 D N -1.354 119.086 120.400 0.066 0.000 2.234 311 D HA -0.026 4.615 4.640 0.001 0.000 0.205 311 D C 2.020 178.331 176.300 0.018 0.000 0.962 311 D CA 1.057 55.079 54.000 0.037 0.000 0.855 311 D CB -0.107 40.706 40.800 0.021 0.000 0.951 311 D HN 0.370 nan 8.370 nan 0.000 0.500 312 R N 0.616 121.121 120.500 0.009 0.000 2.073 312 R HA -0.068 4.273 4.340 0.001 0.000 0.234 312 R C 1.884 178.187 176.300 0.004 0.000 1.134 312 R CA 1.142 57.194 56.100 -0.081 0.000 0.952 312 R CB -0.549 29.611 30.300 -0.234 0.000 0.850 312 R HN 0.108 nan 8.270 nan 0.000 0.433 313 M N 0.499 120.183 119.600 0.140 0.000 2.086 313 M HA -0.131 4.349 4.480 0.001 0.000 0.261 313 M C 2.165 178.540 176.300 0.125 0.000 1.067 313 M CA 2.098 57.517 55.300 0.200 0.000 1.116 313 M CB -0.546 32.173 32.600 0.198 0.000 1.348 313 M HN 0.319 nan 8.290 nan 0.000 0.407 314 Q N 0.306 120.158 119.800 0.086 0.000 2.061 314 Q HA -0.246 4.095 4.340 0.001 0.000 0.204 314 Q C 2.088 178.109 176.000 0.035 0.000 0.984 314 Q CA 2.538 58.377 55.803 0.060 0.000 0.846 314 Q CB -0.421 28.344 28.738 0.044 0.000 0.902 314 Q HN 0.617 nan 8.270 nan 0.000 0.421 315 K N -0.466 119.944 120.400 0.016 0.000 2.001 315 K HA -0.188 4.133 4.320 0.001 0.000 0.208 315 K C 1.853 178.454 176.600 0.001 0.000 1.048 315 K CA 1.495 57.777 56.287 -0.008 0.000 0.932 315 K CB -0.097 32.381 32.500 -0.036 0.000 0.715 315 K HN 0.181 nan 8.250 nan 0.000 0.437 316 E N 0.991 121.205 120.200 0.023 0.000 2.085 316 E HA -0.186 4.165 4.350 0.001 0.000 0.194 316 E C 2.070 178.723 176.600 0.088 0.000 0.994 316 E CA 0.972 57.418 56.400 0.077 0.000 0.801 316 E CB -0.155 29.630 29.700 0.141 0.000 0.743 316 E HN 0.402 nan 8.360 nan 0.000 0.453 317 I N 1.039 121.665 120.570 0.094 0.000 2.353 317 I HA -0.149 4.022 4.170 0.001 0.000 0.248 317 I C 2.038 178.134 176.117 -0.035 0.000 1.119 317 I CA 1.046 62.388 61.300 0.070 0.000 1.417 317 I CB -1.350 36.736 38.000 0.143 0.000 1.078 317 I HN 0.043 nan 8.210 nan 0.000 0.421 318 T N 1.332 115.864 114.554 -0.036 0.000 2.881 318 T HA -0.059 4.291 4.350 0.001 0.000 0.270 318 T C 1.941 176.583 174.700 -0.097 0.000 1.068 318 T CA 1.314 63.367 62.100 -0.079 0.000 1.131 318 T CB -0.097 68.741 68.868 -0.050 0.000 0.871 318 T HN 0.454 nan 8.240 nan 0.000 0.479 319 A N 0.573 123.345 122.820 -0.080 0.000 2.030 319 A HA 0.301 4.621 4.320 0.001 0.000 0.215 319 A C 2.136 179.629 177.584 -0.152 0.000 1.164 319 A CA 0.486 52.470 52.037 -0.087 0.000 0.697 319 A CB -0.369 18.602 19.000 -0.049 0.000 0.827 319 A HN 0.449 nan 8.150 nan 0.000 0.457 320 L N -0.758 120.324 121.223 -0.236 0.000 2.209 320 L HA 0.152 4.493 4.340 0.001 0.000 0.207 320 L C 1.634 178.171 176.870 -0.555 0.000 1.094 320 L CA 0.398 54.932 54.840 -0.510 0.000 0.790 320 L CB -0.347 41.243 42.059 -0.782 0.000 0.932 320 L HN 0.383 nan 8.230 nan 0.000 0.447 321 A N -0.342 122.279 122.820 -0.331 0.000 2.242 321 A HA 0.524 4.845 4.320 0.001 0.000 0.304 321 A C -2.195 175.299 177.584 -0.150 0.000 1.100 321 A CA -1.246 50.669 52.037 -0.205 0.000 0.860 321 A CB -0.439 18.279 19.000 -0.472 0.000 1.168 321 A HN -0.073 nan 8.150 nan 0.000 0.503 322 P HA 0.080 nan 4.420 nan 0.000 0.266 322 P C 0.534 177.774 177.300 -0.099 0.000 1.193 322 P CA 0.297 63.358 63.100 -0.064 0.000 0.770 322 P CB 0.552 32.238 31.700 -0.024 0.000 0.836 323 S N 0.226 115.888 115.700 -0.062 0.000 2.453 323 S HA -0.107 4.364 4.470 0.001 0.000 0.231 323 S C 1.460 176.029 174.600 -0.053 0.000 1.005 323 S CA 1.568 59.733 58.200 -0.058 0.000 0.949 323 S CB -0.835 62.342 63.200 -0.037 0.000 0.774 323 S HN 0.661 nan 8.310 nan 0.000 0.510 324 T N -0.495 114.032 114.554 -0.044 0.000 3.054 324 T HA 0.285 4.636 4.350 0.001 0.000 0.259 324 T C 0.564 175.243 174.700 -0.035 0.000 1.092 324 T CA 0.009 62.092 62.100 -0.028 0.000 1.121 324 T CB -0.297 68.566 68.868 -0.009 0.000 0.912 324 T HN 0.171 nan 8.240 nan 0.000 0.489 325 M N 2.601 122.157 119.600 -0.072 0.000 2.228 325 M HA 0.211 4.691 4.480 0.001 0.000 0.351 325 M C 0.183 176.432 176.300 -0.084 0.000 1.233 325 M CA -0.113 55.137 55.300 -0.085 0.000 1.129 325 M CB 0.620 33.090 32.600 -0.216 0.000 1.604 325 M HN -0.014 nan 8.290 nan 0.000 0.457 326 K N 4.460 124.848 120.400 -0.020 0.000 2.312 326 K HA 0.308 4.629 4.320 0.001 0.000 0.287 326 K C -1.279 175.332 176.600 0.018 0.000 1.062 326 K CA -0.332 55.954 56.287 -0.001 0.000 0.934 326 K CB 0.416 32.931 32.500 0.026 0.000 1.027 326 K HN 0.590 nan 8.250 nan 0.000 0.478 327 I N 3.587 124.160 120.570 0.004 0.000 2.566 327 I HA 0.344 4.515 4.170 0.001 0.000 0.303 327 I C -0.319 175.838 176.117 0.067 0.000 0.983 327 I CA -0.114 61.215 61.300 0.049 0.000 1.235 327 I CB 1.591 39.600 38.000 0.016 0.000 1.386 327 I HN 0.574 nan 8.210 nan 0.000 0.494 328 K N 5.266 125.724 120.400 0.095 0.000 2.561 328 K HA 0.506 4.827 4.320 0.001 0.000 0.254 328 K C -2.008 174.642 176.600 0.084 0.000 0.942 328 K CA -0.562 55.771 56.287 0.077 0.000 0.818 328 K CB 1.284 33.825 32.500 0.068 0.000 1.306 328 K HN 0.349 nan 8.250 nan 0.000 0.435 329 I N 5.030 125.643 120.570 0.072 0.000 2.377 329 I HA 0.366 4.537 4.170 0.001 0.000 0.293 329 I C -0.389 175.764 176.117 0.061 0.000 0.987 329 I CA -0.977 60.367 61.300 0.073 0.000 1.185 329 I CB 1.101 39.147 38.000 0.077 0.000 1.341 329 I HN 0.509 nan 8.210 nan 0.000 0.455 330 I N 5.379 125.983 120.570 0.057 0.000 2.354 330 I HA 0.457 4.627 4.170 0.001 0.000 0.286 330 I C 0.449 176.595 176.117 0.049 0.000 1.007 330 I CA -0.248 61.082 61.300 0.050 0.000 1.167 330 I CB 1.643 39.670 38.000 0.046 0.000 1.320 330 I HN 0.647 nan 8.210 nan 0.000 0.458 331 A N 7.869 130.718 122.820 0.048 0.000 2.801 331 A HA 0.724 5.045 4.320 0.001 0.000 0.344 331 A C -2.419 175.192 177.584 0.043 0.000 1.322 331 A CA -1.379 50.686 52.037 0.048 0.000 0.913 331 A CB -0.566 18.467 19.000 0.055 0.000 1.140 331 A HN 0.415 nan 8.150 nan 0.000 0.487 332 P HA 0.104 nan 4.420 nan 0.000 0.262 332 P C -2.007 175.320 177.300 0.045 0.000 1.182 332 P CA -0.687 62.440 63.100 0.046 0.000 0.761 332 P CB 0.502 32.233 31.700 0.051 0.000 0.795 333 P HA -0.103 nan 4.420 nan 0.000 0.228 333 P C 0.629 177.963 177.300 0.057 0.000 1.151 333 P CA 1.298 64.424 63.100 0.044 0.000 0.770 333 P CB 0.168 31.894 31.700 0.043 0.000 0.786 334 E N -0.733 119.512 120.200 0.074 0.000 2.451 334 E HA 0.063 4.414 4.350 0.001 0.000 0.194 334 E C 1.532 178.199 176.600 0.111 0.000 1.027 334 E CA -0.029 56.441 56.400 0.118 0.000 0.914 334 E CB -0.081 29.699 29.700 0.133 0.000 1.054 334 E HN 0.462 nan 8.360 nan 0.000 0.461 335 R N 0.625 121.157 120.500 0.052 0.000 2.235 335 R HA 0.026 4.367 4.340 0.001 0.000 0.213 335 R C 1.899 178.182 176.300 -0.029 0.000 1.059 335 R CA 0.756 56.873 56.100 0.028 0.000 0.997 335 R CB -0.217 30.093 30.300 0.017 0.000 0.884 335 R HN -0.091 nan 8.270 nan 0.000 0.462 336 K N 0.623 120.964 120.400 -0.100 0.000 2.160 336 K HA -0.183 4.138 4.320 0.001 0.000 0.206 336 K C 0.262 176.611 176.600 -0.419 0.000 1.047 336 K CA 1.467 57.570 56.287 -0.307 0.000 0.930 336 K CB 0.016 32.255 32.500 -0.435 0.000 0.720 336 K HN 0.351 nan 8.250 nan 0.000 0.450 337 Y N -0.353 119.965 120.300 0.030 0.000 2.612 337 Y HA 0.248 4.798 4.550 0.001 0.000 0.250 337 Y C 1.779 177.759 175.900 0.133 0.000 1.175 337 Y CA -0.391 57.754 58.100 0.075 0.000 1.205 337 Y CB 0.627 39.121 38.460 0.056 0.000 1.201 337 Y HN -0.015 nan 8.280 nan 0.000 0.532 338 S N 0.131 115.942 115.700 0.185 0.000 2.380 338 S HA -0.238 4.233 4.470 0.001 0.000 0.229 338 S C 2.220 176.905 174.600 0.141 0.000 1.050 338 S CA 2.078 60.363 58.200 0.141 0.000 1.100 338 S CB -0.637 62.606 63.200 0.072 0.000 0.984 338 S HN 0.280 nan 8.310 nan 0.000 0.434 339 V N 0.155 120.139 119.914 0.116 0.000 2.231 339 V HA -0.270 3.850 4.120 0.001 0.000 0.250 339 V C 1.844 178.011 176.094 0.122 0.000 1.058 339 V CA 2.324 64.675 62.300 0.085 0.000 1.022 339 V CB -0.901 30.967 31.823 0.075 0.000 0.640 339 V HN 0.713 nan 8.190 nan 0.000 0.445 340 W N 0.228 121.563 121.300 0.058 0.000 2.321 340 W HA -0.222 4.438 4.660 0.001 0.000 0.306 340 W C 2.297 178.842 176.519 0.044 0.000 1.217 340 W CA 2.116 59.495 57.345 0.057 0.000 1.257 340 W CB -0.241 29.272 29.460 0.088 0.000 1.145 340 W HN 0.193 nan 8.180 nan 0.000 0.509 341 I N 0.293 121.080 120.570 0.362 0.000 2.179 341 I HA -0.239 3.932 4.170 0.001 0.000 0.242 341 I C 2.709 178.802 176.117 -0.039 0.000 1.088 341 I CA 1.585 63.003 61.300 0.196 0.000 1.357 341 I CB -1.320 36.827 38.000 0.245 0.000 1.051 341 I HN 0.168 nan 8.210 nan 0.000 0.409 342 G N 0.491 109.289 108.800 -0.002 0.000 2.505 342 G HA2 -0.254 3.706 3.960 0.001 0.000 0.220 342 G HA3 -0.254 3.706 3.960 0.001 0.000 0.220 342 G C 1.669 176.498 174.900 -0.119 0.000 1.145 342 G CA 1.046 46.136 45.100 -0.018 0.000 0.761 342 G HN 0.519 nan 8.290 nan 0.000 0.571 343 G N 0.113 108.771 108.800 -0.238 0.000 2.394 343 G HA2 -0.144 3.817 3.960 0.001 0.000 0.214 343 G HA3 -0.144 3.817 3.960 0.001 0.000 0.214 343 G C 2.043 176.661 174.900 -0.470 0.000 1.176 343 G CA 1.502 46.392 45.100 -0.350 0.000 0.786 343 G HN 0.500 nan 8.290 nan 0.000 0.533 344 S N 0.278 115.555 115.700 -0.704 0.000 2.381 344 S HA -0.181 4.290 4.470 0.001 0.000 0.230 344 S C 2.367 176.787 174.600 -0.300 0.000 1.052 344 S CA 1.551 59.381 58.200 -0.616 0.000 1.068 344 S CB -0.323 62.440 63.200 -0.728 0.000 0.918 344 S HN 0.370 nan 8.310 nan 0.000 0.448 345 I N 0.519 120.947 120.570 -0.237 0.000 2.090 345 I HA -0.161 4.009 4.170 0.001 0.000 0.236 345 I C 2.369 178.323 176.117 -0.272 0.000 1.064 345 I CA 1.164 62.355 61.300 -0.182 0.000 1.324 345 I CB -0.567 37.354 38.000 -0.132 0.000 1.044 345 I HN 0.327 nan 8.210 nan 0.000 0.399 346 L N 1.566 122.569 121.223 -0.366 0.000 1.987 346 L HA -0.318 4.023 4.340 0.001 0.000 0.230 346 L C 2.573 178.956 176.870 -0.811 0.000 1.089 346 L CA 2.563 57.023 54.840 -0.633 0.000 0.802 346 L CB -1.003 40.622 42.059 -0.724 0.000 0.905 346 L HN 0.301 nan 8.230 nan 0.000 0.441 347 A N -1.562 120.819 122.820 -0.731 0.000 2.093 347 A HA -0.248 4.072 4.320 0.001 0.000 0.222 347 A C 2.298 179.866 177.584 -0.027 0.000 1.162 347 A CA 2.330 54.115 52.037 -0.420 0.000 0.655 347 A CB -0.988 17.976 19.000 -0.060 0.000 0.805 347 A HN 0.753 nan 8.150 nan 0.000 0.461 348 S N -1.138 114.507 115.700 -0.091 0.000 2.503 348 S HA 0.309 4.779 4.470 0.001 0.000 0.217 348 S C 0.614 175.225 174.600 0.018 0.000 0.999 348 S CA -0.387 57.823 58.200 0.018 0.000 0.914 348 S CB -0.446 62.752 63.200 -0.003 0.000 0.782 348 S HN 0.380 nan 8.310 nan 0.000 0.520 349 L N 3.007 124.200 121.223 -0.049 0.000 2.456 349 L HA 0.187 4.528 4.340 0.001 0.000 0.272 349 L C 1.840 178.742 176.870 0.054 0.000 1.189 349 L CA -0.044 54.779 54.840 -0.028 0.000 0.846 349 L CB 0.624 42.622 42.059 -0.102 0.000 1.111 349 L HN 0.400 nan 8.230 nan 0.000 0.475 350 S N -0.824 114.896 115.700 0.033 0.000 2.414 350 S HA -0.131 4.340 4.470 0.001 0.000 0.227 350 S C 1.631 176.247 174.600 0.026 0.000 1.022 350 S CA 0.800 59.026 58.200 0.044 0.000 0.958 350 S CB -0.500 62.715 63.200 0.025 0.000 0.797 350 S HN 0.844 nan 8.310 nan 0.000 0.493 351 T N -1.591 112.967 114.554 0.007 0.000 3.155 351 T HA 0.087 4.438 4.350 0.001 0.000 0.264 351 T C 1.097 175.785 174.700 -0.019 0.000 1.160 351 T CA 0.458 62.550 62.100 -0.014 0.000 1.075 351 T CB -0.649 68.202 68.868 -0.029 0.000 0.921 351 T HN 0.426 nan 8.240 nan 0.000 0.533 352 F N 1.419 121.261 119.950 -0.181 0.000 2.582 352 F HA 0.287 4.815 4.527 0.002 0.000 0.290 352 F C 2.140 177.751 175.800 -0.315 0.000 1.115 352 F CA -0.072 57.745 58.000 -0.304 0.000 1.445 352 F CB -0.027 38.738 39.000 -0.392 0.000 1.126 352 F HN -0.058 nan 8.300 nan 0.000 0.574 353 Q N 1.020 120.715 119.800 -0.175 0.000 2.368 353 Q HA -0.218 4.123 4.340 0.001 0.000 0.210 353 Q C 1.645 177.584 176.000 -0.102 0.000 0.982 353 Q CA 1.562 57.326 55.803 -0.065 0.000 0.884 353 Q CB -0.637 28.174 28.738 0.123 0.000 0.933 353 Q HN 0.720 nan 8.270 nan 0.000 0.460 354 Q N -1.499 118.178 119.800 -0.205 0.000 2.392 354 Q HA 0.145 4.485 4.340 0.001 0.000 0.203 354 Q C 1.473 177.338 176.000 -0.225 0.000 0.917 354 Q CA 0.160 55.881 55.803 -0.138 0.000 0.939 354 Q CB 0.115 28.801 28.738 -0.086 0.000 1.063 354 Q HN 0.230 nan 8.270 nan 0.000 0.516 355 M N -0.573 118.700 119.600 -0.544 0.000 2.556 355 M HA 0.110 4.591 4.480 0.001 0.000 0.245 355 M C -0.273 175.734 176.300 -0.488 0.000 1.128 355 M CA 0.190 55.128 55.300 -0.604 0.000 1.069 355 M CB -0.256 31.729 32.600 -1.025 0.000 1.469 355 M HN 0.201 nan 8.290 nan 0.000 0.494 356 W N 1.768 122.819 121.300 -0.416 0.000 2.181 356 W HA 0.136 4.796 4.660 0.001 0.000 0.335 356 W C 0.302 176.830 176.519 0.015 0.000 1.310 356 W CA -0.643 56.607 57.345 -0.157 0.000 1.226 356 W CB 0.557 29.943 29.460 -0.123 0.000 1.155 356 W HN -0.060 nan 8.180 nan 0.000 0.565 357 I N 3.613 124.455 120.570 0.453 0.000 2.312 357 I HA 0.092 4.263 4.170 0.001 0.000 0.291 357 I C 0.630 176.966 176.117 0.366 0.000 1.031 357 I CA -0.458 61.053 61.300 0.353 0.000 1.293 357 I CB -0.238 37.990 38.000 0.380 0.000 1.403 357 I HN 0.348 nan 8.210 nan 0.000 0.484 358 T N 3.509 118.178 114.554 0.191 0.000 2.913 358 T HA 0.251 4.602 4.350 0.001 0.000 0.287 358 T C 1.171 175.789 174.700 -0.136 0.000 1.008 358 T CA -0.818 61.329 62.100 0.079 0.000 1.067 358 T CB 2.101 70.984 68.868 0.025 0.000 0.996 358 T HN 0.441 nan 8.240 nan 0.000 0.513 359 K N 0.640 120.893 120.400 -0.246 0.000 2.113 359 K HA -0.204 4.117 4.320 0.001 0.000 0.208 359 K C 2.104 178.524 176.600 -0.300 0.000 1.047 359 K CA 1.654 57.605 56.287 -0.561 0.000 0.928 359 K CB -0.211 32.147 32.500 -0.236 0.000 0.716 359 K HN 0.612 nan 8.250 nan 0.000 0.446 360 Q N 0.638 120.347 119.800 -0.153 0.000 2.030 360 Q HA -0.151 4.189 4.340 0.001 0.000 0.204 360 Q C 1.933 177.879 176.000 -0.091 0.000 0.986 360 Q CA 1.822 57.567 55.803 -0.097 0.000 0.843 360 Q CB -0.148 28.554 28.738 -0.059 0.000 0.904 360 Q HN 0.392 nan 8.270 nan 0.000 0.420 361 E N -0.888 119.271 120.200 -0.069 0.000 2.118 361 E HA -0.227 4.124 4.350 0.001 0.000 0.195 361 E C 1.727 178.302 176.600 -0.042 0.000 0.992 361 E CA 1.139 57.519 56.400 -0.032 0.000 0.804 361 E CB -0.216 29.495 29.700 0.018 0.000 0.741 361 E HN 0.402 nan 8.360 nan 0.000 0.458 362 Y N 1.837 121.985 120.300 -0.253 0.000 2.242 362 Y HA -0.171 4.380 4.550 0.001 0.000 0.291 362 Y C 1.653 177.433 175.900 -0.200 0.000 1.137 362 Y CA 1.463 59.401 58.100 -0.271 0.000 1.181 362 Y CB 0.088 38.162 38.460 -0.642 0.000 0.989 362 Y HN -0.080 nan 8.280 nan 0.000 0.527 363 D N 0.016 120.282 120.400 -0.223 0.000 2.219 363 D HA -0.112 4.528 4.640 0.001 0.000 0.205 363 D C 1.778 177.959 176.300 -0.198 0.000 0.970 363 D CA 1.324 55.188 54.000 -0.225 0.000 0.851 363 D CB 0.044 40.773 40.800 -0.119 0.000 0.943 363 D HN 0.598 nan 8.370 nan 0.000 0.488 364 E N 0.199 120.306 120.200 -0.155 0.000 2.030 364 E HA 0.067 4.418 4.350 0.001 0.000 0.189 364 E C 2.004 178.531 176.600 -0.123 0.000 0.974 364 E CA 0.761 57.093 56.400 -0.113 0.000 0.807 364 E CB 0.061 29.716 29.700 -0.074 0.000 0.771 364 E HN 0.124 nan 8.360 nan 0.000 0.451 365 A N 0.837 123.582 122.820 -0.124 0.000 1.850 365 A HA 0.384 4.704 4.320 0.001 0.000 0.212 365 A C 1.184 178.676 177.584 -0.152 0.000 1.208 365 A CA 1.361 53.337 52.037 -0.102 0.000 0.609 365 A CB -0.287 18.681 19.000 -0.053 0.000 0.860 365 A HN 0.361 nan 8.150 nan 0.000 0.448 366 G N -2.692 105.952 108.800 -0.259 0.000 2.354 366 G HA2 0.137 4.098 3.960 0.001 0.000 0.582 366 G HA3 0.137 4.098 3.960 0.001 0.000 0.582 366 G C -2.390 172.398 174.900 -0.187 0.000 1.316 366 G CA -0.163 44.730 45.100 -0.345 0.000 0.995 366 G HN 0.050 nan 8.290 nan 0.000 0.573 367 P HA -0.057 nan 4.420 nan 0.000 0.220 367 P C 1.526 178.907 177.300 0.135 0.000 1.144 367 P CA 1.879 65.160 63.100 0.300 0.000 0.800 367 P CB -0.086 31.755 31.700 0.235 0.000 0.772 368 S N -0.146 115.597 115.700 0.071 0.000 2.561 368 S HA -0.028 4.443 4.470 0.001 0.000 0.225 368 S C 1.489 176.094 174.600 0.008 0.000 0.977 368 S CA 0.035 58.279 58.200 0.073 0.000 0.926 368 S CB -0.957 62.303 63.200 0.100 0.000 0.769 368 S HN 0.146 nan 8.310 nan 0.000 0.533 369 I N 1.399 121.981 120.570 0.021 0.000 3.609 369 I HA 0.182 4.353 4.170 0.001 0.000 0.305 369 I C 0.299 176.412 176.117 -0.007 0.000 1.239 369 I CA 0.377 61.695 61.300 0.030 0.000 1.191 369 I CB 0.039 38.079 38.000 0.066 0.000 1.020 369 I HN 0.036 nan 8.210 nan 0.000 0.471 370 V N 2.287 122.086 119.914 -0.191 0.000 2.656 370 V HA 0.396 4.517 4.120 0.001 0.000 0.312 370 V C -1.288 174.484 176.094 -0.537 0.000 1.181 370 V CA -0.367 61.757 62.300 -0.294 0.000 1.250 370 V CB -0.361 31.293 31.823 -0.282 0.000 1.468 370 V HN 0.379 nan 8.190 nan 0.000 0.651 371 H N 2.412 121.520 119.070 0.062 0.000 3.275 371 H HA 0.568 5.125 4.556 0.001 0.000 0.326 371 H C -0.574 174.798 175.328 0.074 0.000 1.096 371 H CA -0.490 55.593 56.048 0.059 0.000 1.579 371 H CB 1.146 30.940 29.762 0.053 0.000 1.834 371 H HN 0.278 nan 8.280 nan 0.000 0.510 372 R N 1.750 122.375 120.500 0.209 0.000 2.803 372 R HA 0.434 4.775 4.340 0.001 0.000 0.276 372 R C 0.593 177.017 176.300 0.206 0.000 0.978 372 R CA -0.746 55.464 56.100 0.183 0.000 0.939 372 R CB 2.871 33.281 30.300 0.184 0.000 1.179 372 R HN 0.631 nan 8.270 nan 0.000 0.472 373 K N -0.417 120.068 120.400 0.142 0.000 2.359 373 K HA 0.723 5.043 4.320 0.001 0.000 0.261 373 K C -0.460 176.115 176.600 -0.042 0.000 1.050 373 K CA -0.494 55.840 56.287 0.078 0.000 1.053 373 K CB 0.441 32.954 32.500 0.023 0.000 1.492 373 K HN 0.569 nan 8.250 nan 0.000 0.640 374 C N 0.000 119.172 119.300 -0.213 0.000 2.653 374 C HA 0.000 4.461 4.460 0.001 0.000 0.325 374 C CA 0.000 58.805 59.018 -0.355 0.000 1.963 374 C CB 0.000 27.620 27.740 -0.200 0.000 2.134 374 C HN 0.000 nan 8.230 nan 0.000 0.568