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 2hcj_1_B DATA FIRST_RESID 59 DATA SEQUENCE GITINTSHVE YDTPTRHYAH VDXPGHADYV KNMITGAAQM DGAILVVAAT DATA SEQUENCE DGPMPQTREH ILLGRQVGVP YIIVFLNKCD MVDDEELLEL VEMEVRELLS DATA SEQUENCE QYDFPGDDTP IVRGSALKAL EGDAEWEAKI LELAGFLDSY IPEPERAIDK DATA SEQUENCE PFLLPIEDVF SISGRGTVVT GRVERGIIKV GEEVEIVGIK ETQKSTCTGV DATA SEQUENCE EMFRKLLDEG RAGENVGVLL RGIKREEIER GQVLAKPGTI KPHTKFESEV DATA SEQUENCE YILSKDEGGR HTPFFKGYRP QFYFRTTDVT GTIELPEGVE MVMPGDNIKM DATA SEQUENCE VVTLIHPIAM DDGLRFAIRE GGRTVGAGVV AKVLG 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 59 G HA2 0.000 nan 3.960 nan 0.000 0.244 59 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 59 G C 0.000 174.914 174.900 0.023 0.000 0.946 59 G CA 0.000 45.105 45.100 0.009 0.000 0.502 60 I N 1.576 122.161 120.570 0.024 0.000 2.683 60 I HA 0.289 4.459 4.170 -0.000 0.000 0.286 60 I C 0.470 176.586 176.117 -0.001 0.000 1.175 60 I CA 0.329 61.650 61.300 0.035 0.000 1.429 60 I CB 0.746 38.761 38.000 0.024 0.000 1.371 60 I HN 0.392 nan 8.210 nan 0.000 0.569 61 T N 8.589 123.140 114.554 -0.005 0.000 2.728 61 T HA 0.396 4.746 4.350 -0.000 0.000 0.296 61 T C 0.017 174.678 174.700 -0.064 0.000 0.940 61 T CA -0.320 61.764 62.100 -0.027 0.000 1.013 61 T CB 0.376 69.235 68.868 -0.016 0.000 0.912 61 T HN 0.215 nan 8.240 nan 0.000 0.484 62 I N 4.729 125.262 120.570 -0.062 0.000 2.306 62 I HA 0.282 4.452 4.170 -0.000 0.000 0.288 62 I C -0.048 176.022 176.117 -0.078 0.000 1.036 62 I CA -0.803 60.447 61.300 -0.084 0.000 1.221 62 I CB 0.463 38.426 38.000 -0.061 0.000 1.385 62 I HN 0.483 nan 8.210 nan 0.000 0.472 63 N N 5.728 124.360 118.700 -0.113 0.000 2.457 63 N HA 0.484 5.224 4.740 -0.000 0.000 0.250 63 N C 0.098 175.514 175.510 -0.158 0.000 0.982 63 N CA -0.214 52.770 53.050 -0.110 0.000 0.941 63 N CB 1.990 40.413 38.487 -0.106 0.000 1.120 63 N HN 0.624 nan 8.380 nan 0.000 0.505 64 T N -2.226 112.248 114.554 -0.134 0.000 2.841 64 T HA 0.606 4.956 4.350 -0.000 0.000 0.296 64 T C -0.649 173.939 174.700 -0.186 0.000 1.166 64 T CA -0.896 61.073 62.100 -0.219 0.000 1.007 64 T CB 1.880 70.570 68.868 -0.296 0.000 1.253 64 T HN 0.144 nan 8.240 nan 0.000 0.511 65 S N 0.446 115.986 115.700 -0.267 0.000 2.707 65 S HA 0.452 4.922 4.470 -0.000 0.000 0.303 65 S C -1.433 173.028 174.600 -0.232 0.000 1.132 65 S CA -0.699 57.412 58.200 -0.150 0.000 1.046 65 S CB 0.286 63.442 63.200 -0.072 0.000 1.004 65 S HN 0.745 nan 8.310 nan 0.000 0.483 66 H N 3.094 122.177 119.070 0.022 0.000 2.466 66 H HA 0.645 5.200 4.556 -0.000 0.000 0.338 66 H C 0.003 175.351 175.328 0.034 0.000 1.091 66 H CA -0.373 55.695 56.048 0.034 0.000 1.207 66 H CB 1.712 31.482 29.762 0.012 0.000 1.466 66 H HN 0.637 nan 8.280 nan 0.000 0.493 67 V N 0.571 120.578 119.914 0.155 0.000 3.078 67 V HA 0.624 4.743 4.120 -0.000 0.000 0.311 67 V C -0.521 175.591 176.094 0.030 0.000 1.138 67 V CA -0.954 61.399 62.300 0.088 0.000 1.007 67 V CB 3.099 34.956 31.823 0.056 0.000 1.045 67 V HN 0.710 nan 8.190 nan 0.000 0.432 68 E N 1.433 121.633 120.200 0.000 0.000 2.317 68 E HA 0.726 5.076 4.350 -0.000 0.000 0.270 68 E C -1.990 174.579 176.600 -0.052 0.000 0.885 68 E CA -0.545 55.757 56.400 -0.164 0.000 0.760 68 E CB 2.837 32.509 29.700 -0.047 0.000 1.227 68 E HN 0.902 nan 8.360 nan 0.000 0.434 69 Y N -1.454 118.813 120.300 -0.054 0.000 2.656 69 Y HA 0.612 5.162 4.550 -0.000 0.000 0.334 69 Y C -1.546 174.400 175.900 0.078 0.000 1.179 69 Y CA -1.433 56.682 58.100 0.025 0.000 1.050 69 Y CB 1.114 39.580 38.460 0.010 0.000 1.308 69 Y HN 0.277 nan 8.280 nan 0.000 0.456 70 D N 0.438 121.068 120.400 0.383 0.000 2.575 70 D HA 0.622 5.262 4.640 -0.000 0.000 0.236 70 D C -0.754 175.724 176.300 0.297 0.000 1.075 70 D CA -0.610 53.588 54.000 0.330 0.000 0.860 70 D CB 2.280 43.237 40.800 0.261 0.000 1.475 70 D HN 0.823 nan 8.370 nan 0.000 0.474 71 T N -1.832 112.899 114.554 0.295 0.000 2.949 71 T HA 0.452 4.801 4.350 -0.000 0.000 0.287 71 T C -1.954 172.832 174.700 0.142 0.000 1.034 71 T CA -1.889 60.342 62.100 0.217 0.000 1.018 71 T CB 1.520 70.551 68.868 0.272 0.000 1.135 71 T HN -0.026 nan 8.240 nan 0.000 0.532 72 P HA -0.068 nan 4.420 nan 0.000 0.217 72 P C 1.443 178.779 177.300 0.059 0.000 1.148 72 P CA 1.371 64.512 63.100 0.068 0.000 0.828 72 P CB -0.069 31.661 31.700 0.050 0.000 0.783 73 T N -5.783 108.809 114.554 0.064 0.000 3.023 73 T HA 0.289 4.639 4.350 -0.000 0.000 0.253 73 T C 0.672 175.379 174.700 0.011 0.000 1.038 73 T CA -0.237 61.886 62.100 0.038 0.000 0.962 73 T CB 0.265 69.154 68.868 0.035 0.000 1.018 73 T HN -0.045 nan 8.240 nan 0.000 0.521 74 R N 0.006 120.514 120.500 0.013 0.000 2.740 74 R HA 0.530 4.869 4.340 -0.000 0.000 0.273 74 R C -1.943 174.283 176.300 -0.124 0.000 0.998 74 R CA -0.845 55.175 56.100 -0.134 0.000 0.900 74 R CB 1.405 31.482 30.300 -0.373 0.000 1.223 74 R HN 0.283 nan 8.270 nan 0.000 0.466 75 H N 1.324 120.215 119.070 -0.298 0.000 2.504 75 H HA 0.379 4.935 4.556 -0.000 0.000 0.322 75 H C -1.416 173.697 175.328 -0.360 0.000 1.055 75 H CA -0.347 55.585 56.048 -0.194 0.000 1.231 75 H CB 0.518 30.213 29.762 -0.111 0.000 1.417 75 H HN 0.393 nan 8.280 nan 0.000 0.472 76 Y N 2.656 122.613 120.300 -0.571 0.000 2.377 76 Y HA 0.567 5.117 4.550 -0.000 0.000 0.339 76 Y C -0.069 175.416 175.900 -0.692 0.000 1.011 76 Y CA -0.883 56.893 58.100 -0.540 0.000 1.093 76 Y CB 1.886 40.016 38.460 -0.550 0.000 1.201 76 Y HN 0.796 nan 8.280 nan 0.000 0.455 77 A N 2.905 125.600 122.820 -0.209 0.000 2.273 77 A HA 0.396 4.716 4.320 -0.000 0.000 0.320 77 A C -1.359 176.212 177.584 -0.022 0.000 1.358 77 A CA -0.484 51.481 52.037 -0.119 0.000 0.910 77 A CB -0.313 18.673 19.000 -0.023 0.000 1.159 77 A HN 0.930 nan 8.150 nan 0.000 0.526 78 H N 1.543 120.521 119.070 -0.153 0.000 2.467 78 H HA 0.621 5.176 4.556 -0.000 0.000 0.326 78 H C -0.930 174.401 175.328 0.005 0.000 1.094 78 H CA -0.451 55.564 56.048 -0.055 0.000 1.253 78 H CB 1.445 31.186 29.762 -0.035 0.000 1.439 78 H HN 0.517 nan 8.280 nan 0.000 0.479 79 V N 4.797 124.672 119.914 -0.066 0.000 2.604 79 V HA 0.355 4.474 4.120 -0.000 0.000 0.305 79 V C -1.028 175.009 176.094 -0.095 0.000 1.043 79 V CA -0.344 61.880 62.300 -0.126 0.000 0.888 79 V CB 1.835 33.537 31.823 -0.201 0.000 0.995 79 V HN 1.045 nan 8.190 nan 0.000 0.429 83 G N -1.242 107.600 108.800 0.069 0.000 2.644 83 G HA2 0.426 4.385 3.960 -0.000 0.000 0.307 83 G HA3 0.426 4.385 3.960 -0.000 0.000 0.307 83 G C 0.287 175.361 174.900 0.291 0.000 1.250 83 G CA 0.249 45.450 45.100 0.170 0.000 0.996 83 G HN 0.323 nan 8.290 nan 0.000 0.489 84 H N 0.472 119.686 119.070 0.240 0.000 2.390 84 H HA -0.117 4.439 4.556 -0.000 0.000 0.298 84 H C 2.526 177.978 175.328 0.206 0.000 1.106 84 H CA 2.749 58.986 56.048 0.313 0.000 1.297 84 H CB -0.039 29.838 29.762 0.191 0.000 1.375 84 H HN 0.446 nan 8.280 nan 0.000 0.509 85 A N 0.369 123.160 122.820 -0.049 0.000 1.972 85 A HA -0.164 4.155 4.320 -0.000 0.000 0.219 85 A C 2.082 179.508 177.584 -0.264 0.000 1.169 85 A CA 1.706 53.637 52.037 -0.176 0.000 0.635 85 A CB -0.312 18.665 19.000 -0.038 0.000 0.810 85 A HN 0.592 nan 8.150 nan 0.000 0.446 86 D N -1.351 118.924 120.400 -0.208 0.000 2.144 86 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 86 D C 1.592 177.645 176.300 -0.410 0.000 0.978 86 D CA 1.273 55.083 54.000 -0.316 0.000 0.833 86 D CB -0.297 40.308 40.800 -0.325 0.000 0.961 86 D HN 0.596 nan 8.370 nan 0.000 0.470 87 Y N 1.270 121.417 120.300 -0.256 0.000 2.200 87 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 87 Y C 2.587 178.285 175.900 -0.337 0.000 1.137 87 Y CA 0.436 58.337 58.100 -0.332 0.000 1.163 87 Y CB -0.667 37.492 38.460 -0.501 0.000 0.988 87 Y HN -0.204 nan 8.280 nan 0.000 0.518 88 V N 0.304 120.068 119.914 -0.250 0.000 2.220 88 V HA -0.357 3.763 4.120 -0.000 0.000 0.246 88 V C 2.235 178.156 176.094 -0.288 0.000 1.049 88 V CA 2.139 64.293 62.300 -0.243 0.000 1.003 88 V CB -0.651 31.005 31.823 -0.279 0.000 0.634 88 V HN 0.339 nan 8.190 nan 0.000 0.444 89 K N 0.293 120.395 120.400 -0.497 0.000 1.987 89 K HA -0.295 4.025 4.320 -0.000 0.000 0.216 89 K C 2.052 178.467 176.600 -0.308 0.000 1.051 89 K CA 2.278 58.225 56.287 -0.567 0.000 0.942 89 K CB -0.539 31.567 32.500 -0.657 0.000 0.722 89 K HN 0.543 nan 8.250 nan 0.000 0.444 90 N N 0.450 118.984 118.700 -0.277 0.000 2.272 90 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 90 N C 1.666 177.092 175.510 -0.140 0.000 1.014 90 N CA 1.238 54.168 53.050 -0.200 0.000 0.870 90 N CB 0.055 38.397 38.487 -0.241 0.000 0.975 90 N HN 0.167 nan 8.380 nan 0.000 0.433 91 M N -0.741 118.780 119.600 -0.132 0.000 2.287 91 M HA 0.073 4.553 4.480 -0.000 0.000 0.266 91 M C 1.713 177.978 176.300 -0.058 0.000 1.079 91 M CA 0.842 56.098 55.300 -0.073 0.000 1.146 91 M CB 0.035 32.603 32.600 -0.053 0.000 1.374 91 M HN 0.198 nan 8.290 nan 0.000 0.435 92 I N -0.068 120.455 120.570 -0.079 0.000 2.277 92 I HA -0.209 3.961 4.170 -0.000 0.000 0.243 92 I C 2.552 178.619 176.117 -0.084 0.000 1.094 92 I CA 1.603 62.863 61.300 -0.066 0.000 1.393 92 I CB -0.426 37.543 38.000 -0.052 0.000 1.078 92 I HN 0.367 nan 8.210 nan 0.000 0.417 93 T N -1.523 112.973 114.554 -0.096 0.000 3.007 93 T HA 0.038 4.388 4.350 -0.000 0.000 0.270 93 T C 1.625 176.289 174.700 -0.059 0.000 1.107 93 T CA 0.718 62.767 62.100 -0.086 0.000 1.118 93 T CB -0.241 68.575 68.868 -0.086 0.000 0.889 93 T HN 0.572 nan 8.240 nan 0.000 0.506 94 G N 0.753 109.522 108.800 -0.051 0.000 2.136 94 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.242 94 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.242 94 G C 0.964 175.850 174.900 -0.024 0.000 0.989 94 G CA 0.164 45.248 45.100 -0.027 0.000 0.682 94 G HN 1.090 nan 8.290 nan 0.000 0.522 95 A N -0.882 121.914 122.820 -0.040 0.000 2.125 95 A HA 0.572 4.891 4.320 -0.000 0.000 0.219 95 A C 1.555 179.143 177.584 0.007 0.000 1.156 95 A CA 2.030 54.052 52.037 -0.026 0.000 0.671 95 A CB 0.012 18.981 19.000 -0.052 0.000 0.794 95 A HN 2.220 nan 8.150 nan 0.000 0.459 96 A N 0.685 123.502 122.820 -0.005 0.000 2.569 96 A HA 0.503 4.823 4.320 -0.000 0.000 0.282 96 A C -0.288 177.301 177.584 0.007 0.000 1.165 96 A CA -0.660 51.391 52.037 0.023 0.000 0.747 96 A CB 0.548 19.531 19.000 -0.029 0.000 1.215 96 A HN 0.315 nan 8.150 nan 0.000 0.431 97 Q N 3.501 123.316 119.800 0.024 0.000 3.159 97 Q HA 0.172 4.512 4.340 -0.000 0.000 0.280 97 Q C -0.328 175.694 176.000 0.037 0.000 1.403 97 Q CA 0.213 56.031 55.803 0.025 0.000 0.957 97 Q CB -0.535 28.218 28.738 0.025 0.000 1.729 97 Q HN 0.770 nan 8.270 nan 0.000 0.551 98 M N 1.895 121.516 119.600 0.035 0.000 2.269 98 M HA -0.011 4.469 4.480 -0.000 0.000 0.350 98 M C 0.424 176.777 176.300 0.089 0.000 1.429 98 M CA 0.362 55.694 55.300 0.053 0.000 1.063 98 M CB 0.502 33.126 32.600 0.040 0.000 1.841 98 M HN 0.225 nan 8.290 nan 0.000 0.455 99 D N 1.865 122.335 120.400 0.117 0.000 2.327 99 D HA 0.176 4.815 4.640 -0.000 0.000 0.205 99 D C 0.707 177.151 176.300 0.239 0.000 0.989 99 D CA 0.613 54.711 54.000 0.162 0.000 0.873 99 D CB 0.676 41.566 40.800 0.149 0.000 0.955 99 D HN 0.785 nan 8.370 nan 0.000 0.515 100 G N -0.280 108.639 108.800 0.199 0.000 2.755 100 G HA2 0.564 4.524 3.960 -0.000 0.000 0.297 100 G HA3 0.564 4.524 3.960 -0.000 0.000 0.297 100 G C -1.648 173.330 174.900 0.130 0.000 1.441 100 G CA -0.304 44.935 45.100 0.231 0.000 0.964 100 G HN 0.130 nan 8.290 nan 0.000 0.540 101 A N 1.093 123.975 122.820 0.103 0.000 2.355 101 A HA 0.842 5.162 4.320 -0.000 0.000 0.324 101 A C -0.499 177.096 177.584 0.019 0.000 1.117 101 A CA -0.686 51.365 52.037 0.023 0.000 0.785 101 A CB 1.051 20.042 19.000 -0.016 0.000 1.254 101 A HN 0.691 nan 8.150 nan 0.000 0.453 102 I N 2.501 123.069 120.570 -0.003 0.000 2.306 102 I HA 0.175 4.345 4.170 -0.000 0.000 0.288 102 I C -0.560 175.560 176.117 0.005 0.000 1.036 102 I CA -0.502 60.810 61.300 0.019 0.000 1.221 102 I CB 1.241 39.263 38.000 0.036 0.000 1.385 102 I HN 0.555 nan 8.210 nan 0.000 0.472 103 L N 9.071 130.288 121.223 -0.009 0.000 2.325 103 L HA 0.320 4.660 4.340 -0.000 0.000 0.284 103 L C -0.319 176.566 176.870 0.025 0.000 1.089 103 L CA 0.136 54.962 54.840 -0.024 0.000 0.836 103 L CB 0.821 42.840 42.059 -0.068 0.000 1.184 103 L HN 0.262 nan 8.230 nan 0.000 0.444 104 V N 6.361 126.293 119.914 0.030 0.000 2.432 104 V HA 0.449 4.569 4.120 -0.000 0.000 0.275 104 V C -0.152 175.958 176.094 0.026 0.000 1.043 104 V CA -0.499 61.848 62.300 0.079 0.000 0.925 104 V CB 1.443 33.309 31.823 0.072 0.000 0.985 104 V HN 0.535 nan 8.190 nan 0.000 0.466 105 V N 4.181 124.112 119.914 0.028 0.000 2.525 105 V HA 0.645 4.765 4.120 -0.000 0.000 0.299 105 V C 0.354 176.439 176.094 -0.016 0.000 1.034 105 V CA -0.809 61.480 62.300 -0.017 0.000 0.863 105 V CB 1.775 33.576 31.823 -0.038 0.000 0.999 105 V HN 0.963 nan 8.190 nan 0.000 0.423 106 A N 3.431 126.237 122.820 -0.023 0.000 2.454 106 A HA 0.639 4.958 4.320 -0.000 0.000 0.260 106 A C 1.431 178.990 177.584 -0.042 0.000 1.106 106 A CA 0.390 52.410 52.037 -0.028 0.000 0.780 106 A CB 0.749 19.731 19.000 -0.030 0.000 1.044 106 A HN 1.430 nan 8.150 nan 0.000 0.498 107 A N 2.291 125.080 122.820 -0.051 0.000 2.067 107 A HA -0.032 4.287 4.320 -0.000 0.000 0.219 107 A C 2.121 179.680 177.584 -0.041 0.000 1.158 107 A CA 2.124 54.131 52.037 -0.051 0.000 0.661 107 A CB -0.906 18.060 19.000 -0.057 0.000 0.801 107 A HN 1.167 nan 8.150 nan 0.000 0.452 108 T N -3.107 111.422 114.554 -0.041 0.000 2.942 108 T HA -0.059 4.291 4.350 -0.000 0.000 0.265 108 T C 1.225 175.906 174.700 -0.033 0.000 1.062 108 T CA 1.480 63.559 62.100 -0.035 0.000 1.139 108 T CB -0.169 68.677 68.868 -0.037 0.000 0.883 108 T HN 0.289 nan 8.240 nan 0.000 0.468 109 D N 0.868 121.246 120.400 -0.036 0.000 2.324 109 D HA 0.366 5.006 4.640 -0.000 0.000 0.212 109 D C 1.366 177.643 176.300 -0.038 0.000 0.984 109 D CA 1.213 55.192 54.000 -0.036 0.000 0.885 109 D CB 0.222 40.997 40.800 -0.041 0.000 0.996 109 D HN 0.671 nan 8.370 nan 0.000 0.505 110 G N 0.697 109.473 108.800 -0.039 0.000 2.725 110 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.220 110 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.220 110 G C -2.510 172.363 174.900 -0.045 0.000 1.357 110 G CA -0.921 44.156 45.100 -0.039 0.000 0.866 110 G HN 0.026 nan 8.290 nan 0.000 0.548 111 P HA 0.410 nan 4.420 nan 0.000 0.266 111 P C 0.161 177.425 177.300 -0.061 0.000 1.195 111 P CA 0.236 63.306 63.100 -0.051 0.000 0.768 111 P CB 0.478 32.157 31.700 -0.035 0.000 0.838 112 M N 3.531 123.079 119.600 -0.087 0.000 2.755 112 M HA 0.323 4.803 4.480 -0.000 0.000 0.298 112 M C -1.733 174.487 176.300 -0.133 0.000 1.251 112 M CA -2.589 52.652 55.300 -0.099 0.000 0.817 112 M CB 0.684 33.222 32.600 -0.104 0.000 1.760 112 M HN 0.043 nan 8.290 nan 0.000 0.473 113 P HA -0.169 nan 4.420 nan 0.000 0.216 113 P C 0.860 177.991 177.300 -0.282 0.000 1.157 113 P CA 1.805 64.802 63.100 -0.173 0.000 0.880 113 P CB 0.162 31.766 31.700 -0.161 0.000 0.791 114 Q N -1.811 117.753 119.800 -0.393 0.000 2.369 114 Q HA -0.048 4.291 4.340 -0.000 0.000 0.206 114 Q C 1.898 177.490 176.000 -0.680 0.000 0.963 114 Q CA 1.201 56.599 55.803 -0.674 0.000 0.894 114 Q CB -0.601 27.701 28.738 -0.728 0.000 0.965 114 Q HN 0.283 nan 8.270 nan 0.000 0.475 115 T N 0.665 114.994 114.554 -0.375 0.000 2.701 115 T HA -0.192 4.158 4.350 -0.000 0.000 0.263 115 T C 1.680 176.270 174.700 -0.183 0.000 1.040 115 T CA 1.442 63.395 62.100 -0.246 0.000 1.147 115 T CB -0.155 68.628 68.868 -0.142 0.000 0.865 115 T HN 0.340 nan 8.240 nan 0.000 0.426 116 R N 1.175 121.588 120.500 -0.145 0.000 2.073 116 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 116 R C 2.396 178.585 176.300 -0.185 0.000 1.134 116 R CA 1.950 57.999 56.100 -0.085 0.000 0.952 116 R CB -0.290 30.009 30.300 -0.003 0.000 0.850 116 R HN 0.291 nan 8.270 nan 0.000 0.433 117 E N 0.150 120.240 120.200 -0.183 0.000 2.110 117 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 117 E C 1.621 178.243 176.600 0.038 0.000 0.988 117 E CA 1.972 58.315 56.400 -0.095 0.000 0.804 117 E CB -0.219 29.450 29.700 -0.052 0.000 0.745 117 E HN 0.658 nan 8.360 nan 0.000 0.458 118 H N -0.726 118.294 119.070 -0.084 0.000 2.423 118 H HA 0.013 4.569 4.556 -0.000 0.000 0.297 118 H C 2.044 177.305 175.328 -0.111 0.000 1.075 118 H CA 0.931 56.931 56.048 -0.080 0.000 1.342 118 H CB 0.131 29.804 29.762 -0.148 0.000 1.395 118 H HN 0.210 nan 8.280 nan 0.000 0.530 119 I N 0.419 120.963 120.570 -0.044 0.000 2.202 119 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 119 I C 2.402 178.476 176.117 -0.072 0.000 1.091 119 I CA 0.507 61.754 61.300 -0.088 0.000 1.368 119 I CB -0.060 37.906 38.000 -0.056 0.000 1.058 119 I HN 0.205 nan 8.210 nan 0.000 0.410 120 L N 1.064 122.067 121.223 -0.367 0.000 1.994 120 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 120 L C 2.284 179.105 176.870 -0.081 0.000 1.071 120 L CA 1.885 56.449 54.840 -0.460 0.000 0.745 120 L CB -0.760 40.920 42.059 -0.631 0.000 0.892 120 L HN 0.132 nan 8.230 nan 0.000 0.431 121 L N -0.488 120.728 121.223 -0.012 0.000 2.042 121 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 121 L C 2.529 179.447 176.870 0.080 0.000 1.076 121 L CA 1.376 56.247 54.840 0.051 0.000 0.749 121 L CB -1.319 40.785 42.059 0.074 0.000 0.893 121 L HN 0.511 nan 8.230 nan 0.000 0.432 122 G N -0.519 108.343 108.800 0.103 0.000 2.469 122 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.219 122 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.219 122 G C 1.772 176.851 174.900 0.298 0.000 1.150 122 G CA 0.658 45.863 45.100 0.175 0.000 0.763 122 G HN 0.219 nan 8.290 nan 0.000 0.561 123 R N -0.213 120.495 120.500 0.347 0.000 2.066 123 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 123 R C 2.626 178.967 176.300 0.069 0.000 1.131 123 R CA 1.350 57.539 56.100 0.149 0.000 0.955 123 R CB -0.414 29.936 30.300 0.083 0.000 0.851 123 R HN 0.274 nan 8.270 nan 0.000 0.432 124 Q N 0.355 120.205 119.800 0.083 0.000 2.135 124 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 124 Q C 2.027 178.068 176.000 0.069 0.000 0.981 124 Q CA 1.812 57.659 55.803 0.072 0.000 0.856 124 Q CB -0.270 28.516 28.738 0.079 0.000 0.902 124 Q HN 0.439 nan 8.270 nan 0.000 0.425 125 V N -3.523 116.432 119.914 0.069 0.000 3.623 125 V HA 0.393 4.513 4.120 -0.000 0.000 0.271 125 V C 1.120 177.245 176.094 0.051 0.000 1.248 125 V CA 1.015 63.348 62.300 0.055 0.000 1.156 125 V CB -0.123 31.724 31.823 0.040 0.000 0.870 125 V HN 0.384 nan 8.190 nan 0.000 0.453 126 G N -0.083 108.750 108.800 0.056 0.000 2.141 126 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.231 126 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.231 126 G C 0.029 174.966 174.900 0.062 0.000 0.984 126 G CA -0.085 45.038 45.100 0.038 0.000 0.660 126 G HN 0.847 nan 8.290 nan 0.000 0.525 127 V N 1.875 121.864 119.914 0.126 0.000 2.434 127 V HA 0.147 4.267 4.120 -0.000 0.000 0.281 127 V C 0.123 176.334 176.094 0.196 0.000 1.005 127 V CA 0.072 62.466 62.300 0.158 0.000 1.089 127 V CB 0.992 32.917 31.823 0.171 0.000 0.978 127 V HN 0.245 nan 8.190 nan 0.000 0.474 128 P HA -0.027 nan 4.420 nan 0.000 0.219 128 P C -0.380 176.657 177.300 -0.438 0.000 1.150 128 P CA 1.121 64.078 63.100 -0.238 0.000 0.814 128 P CB 0.177 31.676 31.700 -0.335 0.000 0.787 129 Y N -1.483 118.982 120.300 0.275 0.000 2.504 129 Y HA 0.537 5.087 4.550 -0.000 0.000 0.344 129 Y C 0.045 176.065 175.900 0.200 0.000 1.023 129 Y CA -1.052 57.224 58.100 0.294 0.000 1.020 129 Y CB 1.829 40.402 38.460 0.188 0.000 1.282 129 Y HN -0.332 nan 8.280 nan 0.000 0.454 130 I N 4.346 125.101 120.570 0.309 0.000 2.499 130 I HA 0.471 4.641 4.170 -0.000 0.000 0.288 130 I C -0.986 175.167 176.117 0.059 0.000 1.048 130 I CA -0.593 60.723 61.300 0.026 0.000 1.062 130 I CB 1.850 39.629 38.000 -0.367 0.000 1.238 130 I HN 0.477 nan 8.210 nan 0.000 0.426 131 I N 6.038 126.619 120.570 0.018 0.000 2.562 131 I HA 0.463 4.633 4.170 -0.000 0.000 0.301 131 I C -0.511 175.569 176.117 -0.062 0.000 1.003 131 I CA -0.971 60.275 61.300 -0.089 0.000 1.127 131 I CB 2.372 40.360 38.000 -0.019 0.000 1.304 131 I HN 0.152 nan 8.210 nan 0.000 0.446 132 V N 5.396 125.249 119.914 -0.103 0.000 2.483 132 V HA 0.328 4.448 4.120 -0.000 0.000 0.295 132 V C -0.865 175.244 176.094 0.026 0.000 1.035 132 V CA -0.601 61.672 62.300 -0.045 0.000 0.896 132 V CB 1.735 33.503 31.823 -0.093 0.000 0.986 132 V HN 0.446 nan 8.190 nan 0.000 0.447 133 F N 5.827 125.743 119.950 -0.056 0.000 2.366 133 F HA 0.550 5.076 4.527 -0.000 0.000 0.366 133 F C -0.456 175.323 175.800 -0.034 0.000 1.096 133 F CA -0.882 57.100 58.000 -0.030 0.000 1.060 133 F CB 1.293 40.285 39.000 -0.012 0.000 1.282 133 F HN 0.394 nan 8.300 nan 0.000 0.450 134 L N 6.791 127.791 121.223 -0.371 0.000 2.433 134 L HA 0.285 4.625 4.340 -0.000 0.000 0.284 134 L C -0.296 176.362 176.870 -0.353 0.000 1.120 134 L CA 0.282 54.968 54.840 -0.256 0.000 0.879 134 L CB -0.663 41.268 42.059 -0.214 0.000 1.232 134 L HN 0.643 nan 8.230 nan 0.000 0.454 135 N N 3.362 122.002 118.700 -0.100 0.000 2.458 135 N HA 0.294 5.033 4.740 -0.000 0.000 0.271 135 N C -0.173 175.296 175.510 -0.069 0.000 1.210 135 N CA -0.180 52.874 53.050 0.007 0.000 0.978 135 N CB 0.697 39.306 38.487 0.203 0.000 1.206 135 N HN 0.474 nan 8.380 nan 0.000 0.536 136 K N -0.430 119.914 120.400 -0.092 0.000 3.160 136 K HA -0.205 4.115 4.320 -0.000 0.000 0.280 136 K C 0.355 176.848 176.600 -0.178 0.000 1.154 136 K CA 0.392 56.590 56.287 -0.148 0.000 0.822 136 K CB -2.355 30.092 32.500 -0.088 0.000 1.239 136 K HN 0.446 nan 8.250 nan 0.000 0.489 137 C N 1.662 120.827 119.300 -0.224 0.000 2.449 137 C HA -0.078 4.382 4.460 -0.000 0.000 0.283 137 C C 2.260 177.180 174.990 -0.118 0.000 1.453 137 C CA 0.987 59.933 59.018 -0.121 0.000 1.779 137 C CB -0.817 26.925 27.740 0.004 0.000 1.779 137 C HN 0.626 nan 8.230 nan 0.000 0.546 138 D N 0.080 120.249 120.400 -0.386 0.000 2.312 138 D HA -0.116 4.524 4.640 -0.000 0.000 0.211 138 D C 1.686 177.942 176.300 -0.073 0.000 0.964 138 D CA 0.925 54.776 54.000 -0.248 0.000 0.877 138 D CB -0.233 40.285 40.800 -0.470 0.000 0.924 138 D HN 0.327 nan 8.370 nan 0.000 0.515 139 M N 0.559 120.106 119.600 -0.089 0.000 2.510 139 M HA 0.131 4.610 4.480 -0.000 0.000 0.256 139 M C 0.343 176.633 176.300 -0.017 0.000 1.132 139 M CA 0.158 55.431 55.300 -0.045 0.000 1.105 139 M CB 0.734 33.300 32.600 -0.057 0.000 1.375 139 M HN -0.196 nan 8.290 nan 0.000 0.477 140 V N 1.326 121.235 119.914 -0.008 0.000 2.284 140 V HA 0.252 4.372 4.120 -0.000 0.000 0.274 140 V C -0.464 175.650 176.094 0.034 0.000 1.023 140 V CA -0.896 61.408 62.300 0.006 0.000 0.808 140 V CB 1.400 33.218 31.823 -0.008 0.000 1.035 140 V HN 0.108 nan 8.190 nan 0.000 0.445 141 D N 4.375 124.796 120.400 0.035 0.000 2.499 141 D HA 0.322 4.961 4.640 -0.000 0.000 0.225 141 D C -0.957 175.356 176.300 0.022 0.000 1.124 141 D CA 0.084 54.109 54.000 0.042 0.000 0.938 141 D CB 0.962 41.790 40.800 0.047 0.000 1.014 141 D HN 0.606 nan 8.370 nan 0.000 0.517 142 D N 2.556 122.966 120.400 0.017 0.000 2.362 142 D HA -0.046 4.594 4.640 -0.000 0.000 0.228 142 D C 0.920 177.222 176.300 0.004 0.000 1.326 142 D CA -0.369 53.636 54.000 0.007 0.000 0.927 142 D CB 0.770 41.572 40.800 0.002 0.000 1.501 142 D HN 0.167 nan 8.370 nan 0.000 0.519 143 E N 2.181 122.382 120.200 0.003 0.000 2.147 143 E HA -0.242 4.108 4.350 -0.000 0.000 0.199 143 E C 1.194 177.790 176.600 -0.006 0.000 1.005 143 E CA 1.949 58.349 56.400 -0.001 0.000 0.810 143 E CB 0.218 29.916 29.700 -0.003 0.000 0.736 143 E HN 0.618 nan 8.360 nan 0.000 0.460 144 E N -1.016 119.181 120.200 -0.006 0.000 2.107 144 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 144 E C 1.799 178.392 176.600 -0.011 0.000 0.982 144 E CA 0.851 57.246 56.400 -0.008 0.000 0.809 144 E CB -0.148 29.547 29.700 -0.007 0.000 0.756 144 E HN 0.274 nan 8.360 nan 0.000 0.459 145 L N 0.646 121.863 121.223 -0.010 0.000 2.056 145 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 145 L C 1.805 178.664 176.870 -0.018 0.000 1.078 145 L CA 1.563 56.395 54.840 -0.013 0.000 0.749 145 L CB -0.463 41.589 42.059 -0.011 0.000 0.901 145 L HN 0.181 nan 8.230 nan 0.000 0.433 146 L N -0.751 120.462 121.223 -0.016 0.000 2.046 146 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 146 L C 2.485 179.338 176.870 -0.029 0.000 1.077 146 L CA 1.473 56.298 54.840 -0.024 0.000 0.747 146 L CB -0.626 41.422 42.059 -0.018 0.000 0.896 146 L HN 0.341 nan 8.230 nan 0.000 0.432 147 E N -0.083 120.103 120.200 -0.023 0.000 2.150 147 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 147 E C 2.054 178.640 176.600 -0.024 0.000 0.985 147 E CA 0.766 57.151 56.400 -0.024 0.000 0.814 147 E CB -0.038 29.651 29.700 -0.018 0.000 0.752 147 E HN 0.259 nan 8.360 nan 0.000 0.466 148 L N 0.720 121.930 121.223 -0.021 0.000 1.976 148 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 148 L C 2.237 179.092 176.870 -0.024 0.000 1.071 148 L CA 1.566 56.394 54.840 -0.020 0.000 0.746 148 L CB -0.656 41.392 42.059 -0.018 0.000 0.890 148 L HN -0.082 nan 8.230 nan 0.000 0.432 149 V N 0.219 120.116 119.914 -0.028 0.000 2.324 149 V HA -0.330 3.790 4.120 -0.000 0.000 0.250 149 V C 2.557 178.629 176.094 -0.037 0.000 1.060 149 V CA 2.212 64.492 62.300 -0.033 0.000 1.042 149 V CB -0.881 30.919 31.823 -0.039 0.000 0.650 149 V HN 0.543 nan 8.190 nan 0.000 0.450 150 E N -0.401 119.774 120.200 -0.042 0.000 2.085 150 E HA -0.282 4.067 4.350 -0.000 0.000 0.194 150 E C 2.178 178.755 176.600 -0.038 0.000 0.994 150 E CA 1.712 58.083 56.400 -0.049 0.000 0.801 150 E CB -0.265 29.403 29.700 -0.054 0.000 0.743 150 E HN 0.589 nan 8.360 nan 0.000 0.453 151 M N 0.907 120.489 119.600 -0.029 0.000 2.117 151 M HA -0.190 4.290 4.480 -0.000 0.000 0.262 151 M C 1.865 178.154 176.300 -0.017 0.000 1.065 151 M CA 1.488 56.775 55.300 -0.021 0.000 1.114 151 M CB 0.107 32.696 32.600 -0.018 0.000 1.361 151 M HN -0.073 nan 8.290 nan 0.000 0.408 152 E N 0.050 120.239 120.200 -0.019 0.000 2.085 152 E HA -0.167 4.182 4.350 -0.000 0.000 0.194 152 E C 2.094 178.688 176.600 -0.010 0.000 0.994 152 E CA 1.510 57.901 56.400 -0.014 0.000 0.801 152 E CB -0.663 29.026 29.700 -0.018 0.000 0.743 152 E HN 0.449 nan 8.360 nan 0.000 0.453 153 V N 1.261 121.164 119.914 -0.018 0.000 2.343 153 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 153 V C 2.407 178.500 176.094 -0.003 0.000 1.051 153 V CA 1.796 64.086 62.300 -0.016 0.000 1.036 153 V CB -0.440 31.361 31.823 -0.037 0.000 0.654 153 V HN 0.193 nan 8.190 nan 0.000 0.451 154 R N -0.123 120.371 120.500 -0.009 0.000 2.096 154 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 154 R C 2.308 178.621 176.300 0.023 0.000 1.127 154 R CA 1.654 57.757 56.100 0.005 0.000 0.968 154 R CB -0.305 29.991 30.300 -0.007 0.000 0.861 154 R HN 0.613 nan 8.270 nan 0.000 0.440 155 E N 0.517 120.724 120.200 0.011 0.000 2.077 155 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 155 E C 1.909 178.519 176.600 0.017 0.000 0.989 155 E CA 0.859 57.263 56.400 0.007 0.000 0.800 155 E CB -0.060 29.637 29.700 -0.006 0.000 0.746 155 E HN 0.085 nan 8.360 nan 0.000 0.452 156 L N 0.940 122.186 121.223 0.039 0.000 2.017 156 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 156 L C 2.078 179.052 176.870 0.173 0.000 1.073 156 L CA 1.493 56.388 54.840 0.092 0.000 0.745 156 L CB -0.379 41.737 42.059 0.095 0.000 0.894 156 L HN 0.124 nan 8.230 nan 0.000 0.432 157 L N -1.346 119.965 121.223 0.147 0.000 2.012 157 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 157 L C 2.483 179.512 176.870 0.265 0.000 1.073 157 L CA 1.578 56.554 54.840 0.226 0.000 0.748 157 L CB -0.669 41.475 42.059 0.142 0.000 0.891 157 L HN 0.225 nan 8.230 nan 0.000 0.431 158 S N -0.895 114.888 115.700 0.139 0.000 2.382 158 S HA -0.282 4.188 4.470 -0.000 0.000 0.228 158 S C 1.880 176.487 174.600 0.011 0.000 1.027 158 S CA 1.356 59.606 58.200 0.083 0.000 0.991 158 S CB -0.280 62.943 63.200 0.039 0.000 0.823 158 S HN 0.444 nan 8.310 nan 0.000 0.469 159 Q N -0.181 119.578 119.800 -0.068 0.000 2.248 159 Q HA -0.167 4.172 4.340 -0.000 0.000 0.208 159 Q C 0.211 175.937 176.000 -0.458 0.000 0.984 159 Q CA 1.410 57.032 55.803 -0.301 0.000 0.875 159 Q CB -0.080 28.383 28.738 -0.458 0.000 0.910 159 Q HN 0.650 nan 8.270 nan 0.000 0.433 160 Y N 0.322 120.682 120.300 0.099 0.000 2.720 160 Y HA 0.192 4.742 4.550 -0.000 0.000 0.277 160 Y C -0.455 175.460 175.900 0.024 0.000 1.144 160 Y CA -0.400 57.761 58.100 0.102 0.000 1.221 160 Y CB 0.633 39.207 38.460 0.191 0.000 1.163 160 Y HN 0.141 nan 8.280 nan 0.000 0.537 161 D N -1.452 118.985 120.400 0.061 0.000 3.079 161 D HA -0.245 4.395 4.640 -0.000 0.000 0.214 161 D C -0.415 175.803 176.300 -0.138 0.000 1.145 161 D CA 0.872 54.840 54.000 -0.055 0.000 0.958 161 D CB -1.588 39.143 40.800 -0.115 0.000 1.117 161 D HN 0.242 nan 8.370 nan 0.000 0.416 162 F N 0.696 120.694 119.950 0.079 0.000 2.371 162 F HA 0.319 4.846 4.527 -0.000 0.000 0.329 162 F C -1.380 174.463 175.800 0.073 0.000 1.107 162 F CA -1.976 56.070 58.000 0.077 0.000 1.137 162 F CB 0.619 39.677 39.000 0.096 0.000 1.214 162 F HN -0.287 nan 8.300 nan 0.000 0.536 163 P HA 0.087 nan 4.420 nan 0.000 0.237 163 P C 0.740 178.139 177.300 0.164 0.000 1.788 163 P CA 0.216 63.427 63.100 0.185 0.000 1.061 163 P CB 0.121 31.940 31.700 0.198 0.000 1.967 164 G N 2.946 111.827 108.800 0.134 0.000 2.505 164 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.220 164 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.220 164 G C 1.106 176.029 174.900 0.039 0.000 1.145 164 G CA 0.663 45.810 45.100 0.079 0.000 0.761 164 G HN 0.290 nan 8.290 nan 0.000 0.571 165 D N 1.045 121.471 120.400 0.044 0.000 2.144 165 D HA -0.070 4.570 4.640 -0.000 0.000 0.199 165 D C 1.355 177.670 176.300 0.025 0.000 0.984 165 D CA 1.049 55.065 54.000 0.027 0.000 0.834 165 D CB -0.178 40.641 40.800 0.032 0.000 0.955 165 D HN 0.276 nan 8.370 nan 0.000 0.465 166 D N 0.334 120.771 120.400 0.061 0.000 2.328 166 D HA 0.010 4.649 4.640 -0.000 0.000 0.221 166 D C 0.075 176.382 176.300 0.012 0.000 1.072 166 D CA 0.235 54.284 54.000 0.081 0.000 0.850 166 D CB 0.185 41.088 40.800 0.172 0.000 0.922 166 D HN -0.011 nan 8.370 nan 0.000 0.516 167 T N 2.903 117.417 114.554 -0.065 0.000 2.761 167 T HA 0.274 4.624 4.350 -0.000 0.000 0.296 167 T C -2.383 172.071 174.700 -0.410 0.000 0.934 167 T CA -1.236 60.715 62.100 -0.248 0.000 1.091 167 T CB 1.540 70.334 68.868 -0.124 0.000 0.896 167 T HN -0.107 nan 8.240 nan 0.000 0.515 168 P HA 0.323 nan 4.420 nan 0.000 0.271 168 P C -0.691 176.255 177.300 -0.590 0.000 1.220 168 P CA -0.136 62.424 63.100 -0.901 0.000 0.768 168 P CB 0.402 31.160 31.700 -1.571 0.000 0.848 169 I N 3.087 123.391 120.570 -0.443 0.000 2.439 169 I HA 0.252 4.422 4.170 -0.000 0.000 0.285 169 I C -0.584 175.409 176.117 -0.207 0.000 1.021 169 I CA -0.995 60.147 61.300 -0.263 0.000 1.091 169 I CB 2.074 39.964 38.000 -0.183 0.000 1.242 169 I HN -0.043 nan 8.210 nan 0.000 0.439 170 V N 6.713 126.526 119.914 -0.168 0.000 2.427 170 V HA 0.424 4.544 4.120 -0.000 0.000 0.286 170 V C 0.191 176.073 176.094 -0.353 0.000 1.034 170 V CA -0.701 61.521 62.300 -0.131 0.000 0.893 170 V CB 1.609 33.459 31.823 0.045 0.000 0.982 170 V HN 0.640 nan 8.190 nan 0.000 0.452 171 R N 3.275 123.638 120.500 -0.229 0.000 2.207 171 R HA 0.669 5.009 4.340 -0.000 0.000 0.334 171 R C 0.340 176.531 176.300 -0.181 0.000 1.013 171 R CA -0.095 55.867 56.100 -0.230 0.000 0.858 171 R CB 1.442 31.704 30.300 -0.063 0.000 1.094 171 R HN 0.933 nan 8.270 nan 0.000 0.457 172 G N -0.099 108.447 108.800 -0.424 0.000 2.827 172 G HA2 0.402 4.362 3.960 -0.000 0.000 0.296 172 G HA3 0.402 4.362 3.960 -0.000 0.000 0.296 172 G C -1.411 173.409 174.900 -0.133 0.000 1.362 172 G CA -0.420 44.648 45.100 -0.052 0.000 0.809 172 G HN 0.334 nan 8.290 nan 0.000 0.522 173 S N -1.114 114.549 115.700 -0.061 0.000 2.775 173 S HA 0.540 5.010 4.470 -0.000 0.000 0.277 173 S C 0.970 175.539 174.600 -0.051 0.000 1.156 173 S CA 0.553 58.534 58.200 -0.365 0.000 1.081 173 S CB 0.901 63.331 63.200 -1.284 0.000 1.054 173 S HN 1.466 nan 8.310 nan 0.000 0.482 174 A N 4.479 127.339 122.820 0.067 0.000 1.933 174 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 174 A C 1.869 179.410 177.584 -0.072 0.000 1.175 174 A CA 1.411 53.430 52.037 -0.029 0.000 0.628 174 A CB -0.614 18.333 19.000 -0.089 0.000 0.814 174 A HN 0.820 nan 8.150 nan 0.000 0.444 175 L N -0.117 121.043 121.223 -0.105 0.000 1.994 175 L HA -0.110 4.229 4.340 -0.000 0.000 0.208 175 L C 2.204 179.012 176.870 -0.102 0.000 1.071 175 L CA 2.213 56.991 54.840 -0.103 0.000 0.745 175 L CB -0.430 41.562 42.059 -0.113 0.000 0.892 175 L HN 0.301 nan 8.230 nan 0.000 0.431 176 K N -0.735 119.551 120.400 -0.190 0.000 2.283 176 K HA -0.015 4.304 4.320 -0.000 0.000 0.202 176 K C 1.977 178.609 176.600 0.052 0.000 1.048 176 K CA 0.897 57.118 56.287 -0.110 0.000 0.948 176 K CB -0.199 32.125 32.500 -0.293 0.000 0.742 176 K HN 0.473 nan 8.250 nan 0.000 0.458 177 A N 1.326 124.181 122.820 0.058 0.000 1.897 177 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 177 A C 2.023 179.637 177.584 0.049 0.000 1.181 177 A CA 0.904 53.019 52.037 0.129 0.000 0.620 177 A CB -0.378 18.700 19.000 0.130 0.000 0.821 177 A HN 0.204 nan 8.150 nan 0.000 0.443 178 L N 0.271 121.494 121.223 0.002 0.000 2.191 178 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 178 L C 1.865 178.734 176.870 -0.002 0.000 1.103 178 L CA 1.995 56.825 54.840 -0.017 0.000 0.769 178 L CB -0.515 41.521 42.059 -0.039 0.000 0.908 178 L HN 0.504 nan 8.230 nan 0.000 0.438 179 E N -0.932 119.275 120.200 0.011 0.000 2.427 179 E HA 0.123 4.473 4.350 -0.000 0.000 0.196 179 E C 1.304 177.925 176.600 0.034 0.000 1.028 179 E CA 0.565 56.976 56.400 0.019 0.000 0.864 179 E CB -0.029 29.683 29.700 0.020 0.000 0.813 179 E HN 0.601 nan 8.360 nan 0.000 0.514 180 G N 1.832 110.660 108.800 0.048 0.000 2.163 180 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.213 180 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.213 180 G C -0.216 174.727 174.900 0.071 0.000 0.991 180 G CA -0.097 45.033 45.100 0.049 0.000 0.653 180 G HN 0.249 nan 8.290 nan 0.000 0.518 181 D N 0.982 121.453 120.400 0.118 0.000 2.346 181 D HA 0.531 5.171 4.640 -0.000 0.000 0.260 181 D C 1.654 178.029 176.300 0.126 0.000 1.252 181 D CA 0.585 54.678 54.000 0.155 0.000 0.895 181 D CB 1.062 42.053 40.800 0.318 0.000 1.097 181 D HN 0.361 nan 8.370 nan 0.000 0.489 182 A N 4.639 127.490 122.820 0.051 0.000 1.940 182 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 182 A C 1.869 179.434 177.584 -0.032 0.000 1.176 182 A CA 1.445 53.490 52.037 0.014 0.000 0.631 182 A CB -0.272 18.724 19.000 -0.007 0.000 0.814 182 A HN 0.696 nan 8.150 nan 0.000 0.446 183 E N -1.090 119.037 120.200 -0.121 0.000 2.085 183 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 183 E C 1.743 178.154 176.600 -0.314 0.000 0.994 183 E CA 1.730 57.948 56.400 -0.303 0.000 0.801 183 E CB -0.294 29.084 29.700 -0.538 0.000 0.743 183 E HN 0.900 nan 8.360 nan 0.000 0.453 184 W N 1.136 122.447 121.300 0.019 0.000 2.453 184 W HA 0.008 4.668 4.660 -0.000 0.000 0.289 184 W C 2.088 178.635 176.519 0.047 0.000 1.215 184 W CA 0.226 57.594 57.345 0.038 0.000 1.297 184 W CB 0.042 29.528 29.460 0.042 0.000 1.113 184 W HN 0.025 nan 8.180 nan 0.000 0.551 185 E N 0.636 120.967 120.200 0.218 0.000 2.160 185 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 185 E C 2.303 178.960 176.600 0.095 0.000 0.991 185 E CA 1.306 57.782 56.400 0.127 0.000 0.810 185 E CB -0.419 29.323 29.700 0.071 0.000 0.742 185 E HN 0.272 nan 8.360 nan 0.000 0.466 186 A N 1.630 124.489 122.820 0.064 0.000 1.978 186 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 186 A C 1.895 179.525 177.584 0.076 0.000 1.170 186 A CA 1.295 53.352 52.037 0.034 0.000 0.636 186 A CB -0.173 18.817 19.000 -0.016 0.000 0.810 186 A HN -0.018 nan 8.150 nan 0.000 0.448 187 K N -0.079 120.409 120.400 0.146 0.000 2.148 187 K HA -0.007 4.313 4.320 -0.000 0.000 0.204 187 K C 1.752 178.521 176.600 0.282 0.000 1.050 187 K CA 0.761 57.179 56.287 0.218 0.000 0.942 187 K CB -0.579 32.107 32.500 0.311 0.000 0.724 187 K HN 0.474 nan 8.250 nan 0.000 0.446 188 I N 1.240 121.948 120.570 0.231 0.000 2.179 188 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 188 I C 2.331 178.479 176.117 0.053 0.000 1.088 188 I CA 1.076 62.447 61.300 0.118 0.000 1.357 188 I CB -1.114 36.891 38.000 0.009 0.000 1.051 188 I HN 0.046 nan 8.210 nan 0.000 0.409 189 L N 0.320 121.566 121.223 0.038 0.000 2.079 189 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 189 L C 2.575 179.446 176.870 0.003 0.000 1.081 189 L CA 1.372 56.214 54.840 0.004 0.000 0.752 189 L CB -0.533 41.525 42.059 -0.001 0.000 0.896 189 L HN 0.337 nan 8.230 nan 0.000 0.433 190 E N 0.451 120.675 120.200 0.040 0.000 2.077 190 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 190 E C 2.217 178.877 176.600 0.100 0.000 0.989 190 E CA 1.131 57.542 56.400 0.018 0.000 0.800 190 E CB -0.007 29.753 29.700 0.100 0.000 0.746 190 E HN 0.308 nan 8.360 nan 0.000 0.452 191 L N 0.775 122.128 121.223 0.216 0.000 2.046 191 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 191 L C 2.229 179.182 176.870 0.139 0.000 1.077 191 L CA 2.205 57.211 54.840 0.277 0.000 0.747 191 L CB -0.625 41.592 42.059 0.264 0.000 0.896 191 L HN 0.143 nan 8.230 nan 0.000 0.432 192 A N -0.572 122.263 122.820 0.025 0.000 1.972 192 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 192 A C 2.307 179.899 177.584 0.013 0.000 1.169 192 A CA 1.331 53.350 52.037 -0.029 0.000 0.635 192 A CB -1.484 17.480 19.000 -0.059 0.000 0.810 192 A HN 0.546 nan 8.150 nan 0.000 0.446 193 G N -1.125 107.649 108.800 -0.043 0.000 2.402 193 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.216 193 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.216 193 G C 1.268 176.101 174.900 -0.111 0.000 1.162 193 G CA 1.032 46.054 45.100 -0.130 0.000 0.777 193 G HN 0.417 nan 8.290 nan 0.000 0.539 194 F N 0.776 120.763 119.950 0.061 0.000 2.234 194 F HA 0.158 4.684 4.527 -0.000 0.000 0.299 194 F C 2.568 178.439 175.800 0.118 0.000 1.087 194 F CA 0.342 58.389 58.000 0.078 0.000 1.340 194 F CB -0.329 38.686 39.000 0.025 0.000 1.031 194 F HN 0.026 nan 8.300 nan 0.000 0.500 195 L N -0.495 120.869 121.223 0.235 0.000 2.017 195 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 195 L C 2.166 179.198 176.870 0.270 0.000 1.073 195 L CA 1.354 56.300 54.840 0.177 0.000 0.745 195 L CB -0.687 41.311 42.059 -0.102 0.000 0.894 195 L HN 0.034 nan 8.230 nan 0.000 0.432 196 D N -0.312 120.237 120.400 0.249 0.000 2.097 196 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 196 D C 2.398 178.788 176.300 0.149 0.000 0.989 196 D CA 1.885 56.021 54.000 0.227 0.000 0.827 196 D CB -0.071 40.824 40.800 0.157 0.000 0.966 196 D HN 0.360 nan 8.370 nan 0.000 0.456 197 S N -0.871 114.915 115.700 0.142 0.000 2.421 197 S HA -0.110 4.359 4.470 -0.000 0.000 0.224 197 S C 2.141 176.848 174.600 0.179 0.000 1.035 197 S CA 0.153 58.434 58.200 0.136 0.000 0.953 197 S CB -0.614 62.653 63.200 0.112 0.000 0.810 197 S HN 0.246 nan 8.310 nan 0.000 0.497 198 Y N 2.161 122.523 120.300 0.104 0.000 2.337 198 Y HA 0.412 4.962 4.550 -0.000 0.000 0.293 198 Y C 0.501 176.268 175.900 -0.222 0.000 1.123 198 Y CA -0.131 57.980 58.100 0.018 0.000 1.201 198 Y CB -0.052 38.469 38.460 0.102 0.000 1.011 198 Y HN 0.189 nan 8.280 nan 0.000 0.545 199 I N 3.209 123.690 120.570 -0.149 0.000 2.312 199 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 199 I C -2.223 173.756 176.117 -0.229 0.000 1.031 199 I CA -2.098 58.984 61.300 -0.365 0.000 1.293 199 I CB 0.934 38.923 38.000 -0.017 0.000 1.403 199 I HN 0.009 nan 8.210 nan 0.000 0.484 200 P HA 0.097 nan 4.420 nan 0.000 0.274 200 P C -0.501 176.781 177.300 -0.029 0.000 1.237 200 P CA -0.603 62.425 63.100 -0.120 0.000 0.793 200 P CB 0.503 32.149 31.700 -0.090 0.000 0.977 201 E N 1.909 122.104 120.200 -0.008 0.000 2.493 201 E HA 0.036 4.386 4.350 -0.000 0.000 0.255 201 E C -1.824 174.791 176.600 0.024 0.000 0.999 201 E CA -1.184 55.219 56.400 0.005 0.000 0.934 201 E CB -0.392 29.309 29.700 0.002 0.000 0.940 201 E HN 0.290 nan 8.360 nan 0.000 0.473 202 P HA -0.054 nan 4.420 nan 0.000 0.269 202 P C -0.906 176.418 177.300 0.041 0.000 1.209 202 P CA 0.034 63.167 63.100 0.055 0.000 0.776 202 P CB 0.470 32.204 31.700 0.057 0.000 0.876 203 E N 2.988 123.216 120.200 0.047 0.000 2.265 203 E HA 0.018 4.368 4.350 -0.000 0.000 0.272 203 E C -0.158 176.461 176.600 0.032 0.000 1.067 203 E CA -0.527 55.895 56.400 0.037 0.000 0.900 203 E CB 0.336 30.059 29.700 0.039 0.000 1.017 203 E HN 0.247 nan 8.360 nan 0.000 0.431 204 R N 3.362 123.877 120.500 0.026 0.000 2.643 204 R HA 0.213 4.553 4.340 -0.000 0.000 0.270 204 R C 1.080 177.396 176.300 0.026 0.000 1.061 204 R CA 0.125 56.239 56.100 0.023 0.000 1.107 204 R CB 0.403 30.714 30.300 0.018 0.000 0.999 204 R HN 0.572 nan 8.270 nan 0.000 0.460 205 A N 3.900 126.736 122.820 0.026 0.000 1.903 205 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 205 A C 2.104 179.710 177.584 0.037 0.000 1.191 205 A CA 1.973 54.028 52.037 0.030 0.000 0.638 205 A CB -0.855 18.162 19.000 0.028 0.000 0.823 205 A HN 0.864 nan 8.150 nan 0.000 0.451 206 I N -2.104 118.487 120.570 0.034 0.000 2.567 206 I HA -0.168 4.002 4.170 -0.000 0.000 0.257 206 I C 0.567 176.707 176.117 0.039 0.000 1.184 206 I CA 1.988 63.311 61.300 0.038 0.000 1.451 206 I CB -1.346 36.670 38.000 0.027 0.000 1.089 206 I HN 0.131 nan 8.210 nan 0.000 0.441 207 D N 1.477 121.896 120.400 0.033 0.000 2.355 207 D HA 0.071 4.711 4.640 -0.000 0.000 0.218 207 D C 0.700 177.021 176.300 0.036 0.000 1.004 207 D CA 0.512 54.531 54.000 0.031 0.000 0.880 207 D CB 0.287 41.103 40.800 0.026 0.000 0.911 207 D HN 0.488 nan 8.370 nan 0.000 0.528 208 K N 0.968 121.393 120.400 0.040 0.000 2.090 208 K HA 0.317 4.637 4.320 -0.000 0.000 0.250 208 K C -2.474 174.159 176.600 0.055 0.000 1.004 208 K CA -1.662 54.649 56.287 0.039 0.000 0.919 208 K CB 0.425 32.944 32.500 0.031 0.000 1.045 208 K HN -0.180 nan 8.250 nan 0.000 0.471 209 P HA -0.075 nan 4.420 nan 0.000 0.268 209 P C -0.668 176.694 177.300 0.103 0.000 1.205 209 P CA -0.145 63.000 63.100 0.074 0.000 0.771 209 P CB 0.256 31.983 31.700 0.045 0.000 0.858 210 F N 4.679 124.625 119.950 -0.006 0.000 2.602 210 F HA 0.315 4.841 4.527 -0.000 0.000 0.367 210 F C -0.442 175.352 175.800 -0.009 0.000 1.126 210 F CA 0.231 58.227 58.000 -0.008 0.000 1.321 210 F CB -0.003 38.990 39.000 -0.012 0.000 1.094 210 F HN 0.196 nan 8.300 nan 0.000 0.594 211 L N 7.505 128.181 121.223 -0.912 0.000 2.611 211 L HA 0.588 4.928 4.340 -0.000 0.000 0.260 211 L C -2.349 174.040 176.870 -0.802 0.000 0.924 211 L CA -0.559 53.775 54.840 -0.844 0.000 0.901 211 L CB 1.767 43.622 42.059 -0.340 0.000 1.369 211 L HN 0.814 nan 8.230 nan 0.000 0.415 212 L N 6.123 126.931 121.223 -0.692 0.000 2.476 212 L HA 0.756 5.096 4.340 -0.000 0.000 0.269 212 L C -2.674 174.086 176.870 -0.182 0.000 0.965 212 L CA -1.282 53.367 54.840 -0.318 0.000 0.845 212 L CB 2.655 44.622 42.059 -0.154 0.000 1.259 212 L HN 0.436 nan 8.230 nan 0.000 0.403 213 P HA 0.282 nan 4.420 nan 0.000 0.276 213 P C -0.640 176.627 177.300 -0.054 0.000 1.253 213 P CA 0.138 63.197 63.100 -0.069 0.000 0.766 213 P CB 0.631 32.313 31.700 -0.031 0.000 0.845 214 I N 3.440 123.973 120.570 -0.062 0.000 2.471 214 I HA 0.039 4.208 4.170 -0.000 0.000 0.286 214 I C 1.355 177.437 176.117 -0.059 0.000 1.079 214 I CA 0.476 61.737 61.300 -0.065 0.000 1.398 214 I CB 0.621 38.578 38.000 -0.072 0.000 1.403 214 I HN 0.458 nan 8.210 nan 0.000 0.530 215 E N 3.475 123.635 120.200 -0.067 0.000 2.110 215 E HA 0.062 4.411 4.350 -0.000 0.000 0.194 215 E C -0.275 176.273 176.600 -0.087 0.000 0.944 215 E CA 0.142 56.513 56.400 -0.048 0.000 0.899 215 E CB 0.413 30.101 29.700 -0.019 0.000 0.907 215 E HN 0.597 nan 8.360 nan 0.000 0.473 216 D N 0.233 120.524 120.400 -0.183 0.000 2.326 216 D HA 0.361 5.001 4.640 -0.000 0.000 0.251 216 D C -0.842 175.170 176.300 -0.479 0.000 1.023 216 D CA -0.409 53.406 54.000 -0.309 0.000 0.966 216 D CB 2.469 43.003 40.800 -0.442 0.000 1.156 216 D HN -0.166 nan 8.370 nan 0.000 0.494 217 V N 1.829 121.488 119.914 -0.426 0.000 2.462 217 V HA 0.320 4.440 4.120 -0.000 0.000 0.288 217 V C -1.018 175.003 176.094 -0.121 0.000 1.020 217 V CA -0.760 61.357 62.300 -0.306 0.000 0.857 217 V CB 0.536 32.292 31.823 -0.111 0.000 1.013 217 V HN 0.294 nan 8.190 nan 0.000 0.431 218 F N 1.361 121.318 119.950 0.011 0.000 2.470 218 F HA 0.708 5.235 4.527 -0.000 0.000 0.329 218 F C 0.684 176.488 175.800 0.007 0.000 1.072 218 F CA -1.364 56.642 58.000 0.010 0.000 0.989 218 F CB 1.944 40.951 39.000 0.012 0.000 1.193 218 F HN 0.341 nan 8.300 nan 0.000 0.481 219 S N 2.339 118.172 115.700 0.221 0.000 2.437 219 S HA 0.712 5.181 4.470 -0.000 0.000 0.305 219 S C -0.926 173.735 174.600 0.102 0.000 1.109 219 S CA -0.478 57.792 58.200 0.118 0.000 1.099 219 S CB 0.136 63.381 63.200 0.075 0.000 1.004 219 S HN 0.370 nan 8.310 nan 0.000 0.475 220 I N 4.088 124.707 120.570 0.082 0.000 2.433 220 I HA 0.267 4.437 4.170 -0.000 0.000 0.292 220 I C 0.469 176.605 176.117 0.032 0.000 1.001 220 I CA -0.656 60.677 61.300 0.054 0.000 1.119 220 I CB 1.640 39.681 38.000 0.068 0.000 1.289 220 I HN 0.816 nan 8.210 nan 0.000 0.438 221 S N 4.368 120.078 115.700 0.017 0.000 3.712 221 S HA -0.021 4.449 4.470 -0.000 0.000 0.442 221 S C 1.443 176.050 174.600 0.012 0.000 1.086 221 S CA 0.272 58.478 58.200 0.010 0.000 1.356 221 S CB -0.748 62.454 63.200 0.002 0.000 0.876 221 S HN 1.290 nan 8.310 nan 0.000 0.547 222 G N 4.515 113.322 108.800 0.012 0.000 2.494 222 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.252 222 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.252 222 G C 1.198 176.106 174.900 0.013 0.000 1.025 222 G CA 0.853 45.959 45.100 0.011 0.000 0.638 222 G HN 0.698 nan 8.290 nan 0.000 0.544 223 R N 0.459 120.968 120.500 0.016 0.000 2.057 223 R HA 0.404 4.744 4.340 -0.000 0.000 0.229 223 R C 1.653 177.965 176.300 0.020 0.000 1.136 223 R CA 1.449 57.560 56.100 0.018 0.000 0.952 223 R CB -0.182 30.131 30.300 0.023 0.000 0.848 223 R HN 1.304 nan 8.270 nan 0.000 0.430 224 G N -1.276 107.540 108.800 0.028 0.000 2.350 224 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.282 224 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.282 224 G C -1.152 173.773 174.900 0.042 0.000 1.314 224 G CA -0.925 44.192 45.100 0.028 0.000 0.915 224 G HN 0.008 nan 8.290 nan 0.000 0.499 225 T N 0.182 114.758 114.554 0.036 0.000 2.869 225 T HA 0.545 4.895 4.350 -0.000 0.000 0.295 225 T C -0.066 174.660 174.700 0.043 0.000 0.987 225 T CA -0.009 62.117 62.100 0.043 0.000 1.109 225 T CB 1.293 70.175 68.868 0.023 0.000 0.932 225 T HN 0.875 nan 8.240 nan 0.000 0.518 226 V N 4.415 124.366 119.914 0.061 0.000 2.531 226 V HA 0.552 4.672 4.120 -0.000 0.000 0.301 226 V C -0.110 175.928 176.094 -0.094 0.000 1.034 226 V CA -0.924 61.400 62.300 0.040 0.000 0.865 226 V CB 1.732 33.649 31.823 0.157 0.000 0.995 226 V HN 0.794 nan 8.190 nan 0.000 0.424 227 V N 1.903 121.755 119.914 -0.104 0.000 2.581 227 V HA 0.961 5.081 4.120 -0.000 0.000 0.303 227 V C 0.051 176.048 176.094 -0.162 0.000 1.041 227 V CA -0.273 61.917 62.300 -0.185 0.000 0.907 227 V CB 1.665 33.426 31.823 -0.102 0.000 0.994 227 V HN 0.949 nan 8.190 nan 0.000 0.442 228 T N 0.879 115.289 114.554 -0.240 0.000 2.940 228 T HA 1.008 5.358 4.350 -0.000 0.000 0.288 228 T C 0.181 174.836 174.700 -0.074 0.000 1.033 228 T CA -0.157 61.864 62.100 -0.132 0.000 1.033 228 T CB 1.536 70.321 68.868 -0.139 0.000 1.079 228 T HN 2.197 nan 8.240 nan 0.000 0.496 229 G N 0.307 109.094 108.800 -0.022 0.000 2.324 229 G HA2 0.398 4.358 3.960 -0.000 0.000 0.293 229 G HA3 0.398 4.358 3.960 -0.000 0.000 0.293 229 G C -1.812 173.096 174.900 0.014 0.000 1.297 229 G CA -1.183 43.914 45.100 -0.005 0.000 0.853 229 G HN 0.794 nan 8.290 nan 0.000 0.535 230 R N 0.046 120.556 120.500 0.017 0.000 2.294 230 R HA 0.552 4.892 4.340 -0.000 0.000 0.319 230 R C -0.044 176.272 176.300 0.028 0.000 0.984 230 R CA -0.558 55.557 56.100 0.024 0.000 0.861 230 R CB 1.430 31.746 30.300 0.026 0.000 1.104 230 R HN 0.396 nan 8.270 nan 0.000 0.451 231 V N 4.896 124.846 119.914 0.060 0.000 2.434 231 V HA -0.077 4.043 4.120 -0.000 0.000 0.281 231 V C 1.600 177.715 176.094 0.036 0.000 1.005 231 V CA 0.641 62.997 62.300 0.093 0.000 1.089 231 V CB 0.772 32.700 31.823 0.175 0.000 0.978 231 V HN 0.914 nan 8.190 nan 0.000 0.474 232 E N 5.425 125.614 120.200 -0.019 0.000 2.216 232 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 232 E C 0.750 177.349 176.600 -0.003 0.000 0.988 232 E CA 0.504 56.893 56.400 -0.018 0.000 0.834 232 E CB 0.381 30.053 29.700 -0.046 0.000 0.772 232 E HN 0.853 nan 8.360 nan 0.000 0.479 233 R N -2.719 117.784 120.500 0.003 0.000 2.753 233 R HA 0.470 4.810 4.340 -0.000 0.000 0.272 233 R C 0.028 176.389 176.300 0.102 0.000 1.034 233 R CA -0.659 55.463 56.100 0.036 0.000 0.869 233 R CB 0.321 30.627 30.300 0.010 0.000 1.264 233 R HN 0.087 nan 8.270 nan 0.000 0.481 234 G N 0.908 109.774 108.800 0.110 0.000 2.542 234 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.235 234 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.235 234 G C -0.876 174.125 174.900 0.168 0.000 1.286 234 G CA -0.062 45.132 45.100 0.156 0.000 0.904 234 G HN 1.059 nan 8.290 nan 0.000 0.577 235 I N -0.960 119.708 120.570 0.163 0.000 2.787 235 I HA 0.637 4.807 4.170 -0.000 0.000 0.294 235 I C -1.658 174.328 176.117 -0.219 0.000 1.365 235 I CA -1.051 60.255 61.300 0.010 0.000 1.029 235 I CB 1.739 39.732 38.000 -0.011 0.000 1.313 235 I HN 0.928 nan 8.210 nan 0.000 0.431 236 I N 7.184 127.482 120.570 -0.453 0.000 2.436 236 I HA 0.496 4.666 4.170 -0.000 0.000 0.289 236 I C -1.265 174.636 176.117 -0.360 0.000 1.010 236 I CA -0.190 60.678 61.300 -0.721 0.000 1.098 236 I CB 1.429 38.572 38.000 -1.428 0.000 1.266 236 I HN 0.448 nan 8.210 nan 0.000 0.434 237 K N 5.754 125.998 120.400 -0.259 0.000 2.259 237 K HA 0.603 4.923 4.320 -0.000 0.000 0.249 237 K C -1.056 175.466 176.600 -0.131 0.000 0.942 237 K CA -1.084 55.109 56.287 -0.157 0.000 0.816 237 K CB 2.218 34.654 32.500 -0.107 0.000 1.155 237 K HN 0.325 nan 8.250 nan 0.000 0.428 238 V N 2.136 121.993 119.914 -0.095 0.000 2.557 238 V HA 0.059 4.179 4.120 -0.000 0.000 0.301 238 V C 1.356 177.414 176.094 -0.059 0.000 1.026 238 V CA 1.952 64.210 62.300 -0.071 0.000 1.137 238 V CB 0.149 31.942 31.823 -0.051 0.000 0.917 238 V HN 1.182 nan 8.190 nan 0.000 0.484 239 G N 3.627 112.395 108.800 -0.052 0.000 2.259 239 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 239 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 239 G C 0.093 174.968 174.900 -0.042 0.000 1.001 239 G CA 0.013 45.089 45.100 -0.040 0.000 0.627 239 G HN 0.638 nan 8.290 nan 0.000 0.501 240 E N 1.273 121.436 120.200 -0.061 0.000 2.373 240 E HA 0.412 4.762 4.350 -0.000 0.000 0.263 240 E C -0.050 176.526 176.600 -0.039 0.000 1.073 240 E CA -0.307 56.059 56.400 -0.056 0.000 0.894 240 E CB 0.666 30.311 29.700 -0.092 0.000 1.008 240 E HN 0.336 nan 8.360 nan 0.000 0.420 241 E N 0.864 121.054 120.200 -0.016 0.000 2.318 241 E HA 0.348 4.698 4.350 -0.000 0.000 0.265 241 E C -0.387 176.230 176.600 0.028 0.000 1.069 241 E CA -0.500 55.901 56.400 0.002 0.000 0.893 241 E CB 1.628 31.331 29.700 0.006 0.000 1.076 241 E HN 0.313 nan 8.360 nan 0.000 0.414 242 V N -1.949 117.991 119.914 0.042 0.000 2.969 242 V HA 0.486 4.606 4.120 -0.000 0.000 0.304 242 V C -0.605 175.521 176.094 0.053 0.000 1.192 242 V CA -0.995 61.357 62.300 0.087 0.000 0.962 242 V CB 1.930 33.839 31.823 0.143 0.000 1.045 242 V HN 0.531 nan 8.190 nan 0.000 0.428 243 E N 3.281 123.509 120.200 0.046 0.000 2.204 243 E HA 0.653 5.002 4.350 -0.000 0.000 0.276 243 E C -1.095 175.505 176.600 -0.001 0.000 0.974 243 E CA -0.780 55.626 56.400 0.010 0.000 0.815 243 E CB 2.667 32.363 29.700 -0.006 0.000 1.119 243 E HN 0.729 nan 8.360 nan 0.000 0.393 244 I N 3.115 123.676 120.570 -0.015 0.000 2.307 244 I HA 0.176 4.346 4.170 -0.000 0.000 0.287 244 I C -0.709 175.380 176.117 -0.047 0.000 1.054 244 I CA -0.594 60.688 61.300 -0.029 0.000 1.218 244 I CB 0.803 38.789 38.000 -0.024 0.000 1.398 244 I HN 0.122 nan 8.210 nan 0.000 0.475 245 V N 4.986 124.863 119.914 -0.062 0.000 2.547 245 V HA 0.950 5.069 4.120 -0.000 0.000 0.299 245 V C 0.528 176.571 176.094 -0.085 0.000 1.040 245 V CA -0.582 61.671 62.300 -0.078 0.000 0.913 245 V CB 1.202 32.971 31.823 -0.091 0.000 0.992 245 V HN 1.009 nan 8.190 nan 0.000 0.449 246 G N 2.400 111.147 108.800 -0.088 0.000 2.629 246 G HA2 0.071 4.031 3.960 -0.000 0.000 0.686 246 G HA3 0.071 4.031 3.960 -0.000 0.000 0.686 246 G C -0.051 174.820 174.900 -0.048 0.000 1.232 246 G CA -0.304 44.748 45.100 -0.079 0.000 0.803 246 G HN 1.310 nan 8.290 nan 0.000 0.638 247 I N -1.913 118.657 120.570 0.000 0.000 4.135 247 I HA -0.349 3.821 4.170 -0.000 0.000 0.105 247 I C 1.257 177.338 176.117 -0.059 0.000 0.503 247 I CA 2.537 63.839 61.300 0.004 0.000 1.179 247 I CB -1.166 36.781 38.000 -0.090 0.000 1.044 247 I HN 0.792 nan 8.210 nan 0.000 0.188 248 K N 0.804 121.167 120.400 -0.061 0.000 2.263 248 K HA 0.524 4.843 4.320 -0.000 0.000 0.249 248 K C -0.496 176.073 176.600 -0.052 0.000 1.076 248 K CA -0.753 55.499 56.287 -0.058 0.000 0.884 248 K CB 1.104 33.566 32.500 -0.062 0.000 1.394 248 K HN 0.210 nan 8.250 nan 0.000 0.476 249 E N 0.680 120.853 120.200 -0.046 0.000 2.413 249 E HA 0.054 4.403 4.350 -0.000 0.000 0.263 249 E C -0.793 175.779 176.600 -0.046 0.000 1.015 249 E CA -0.158 56.215 56.400 -0.044 0.000 0.916 249 E CB 0.075 29.753 29.700 -0.036 0.000 0.947 249 E HN 0.202 nan 8.360 nan 0.000 0.440 250 T N 3.289 117.813 114.554 -0.050 0.000 2.867 250 T HA 0.004 4.354 4.350 -0.000 0.000 0.297 250 T C -0.079 174.600 174.700 -0.035 0.000 0.989 250 T CA -0.013 62.058 62.100 -0.048 0.000 1.159 250 T CB 0.307 69.144 68.868 -0.053 0.000 0.928 250 T HN 0.420 nan 8.240 nan 0.000 0.538 251 Q N 1.829 121.611 119.800 -0.031 0.000 2.252 251 Q HA 0.636 4.976 4.340 -0.000 0.000 0.256 251 Q C -0.204 175.787 176.000 -0.016 0.000 1.020 251 Q CA -1.046 54.744 55.803 -0.022 0.000 0.913 251 Q CB 1.789 30.515 28.738 -0.021 0.000 1.286 251 Q HN 0.441 nan 8.270 nan 0.000 0.480 252 K N -0.054 120.340 120.400 -0.010 0.000 2.482 252 K HA 0.666 4.986 4.320 -0.000 0.000 0.257 252 K C -1.391 175.209 176.600 -0.000 0.000 0.969 252 K CA -0.309 55.976 56.287 -0.003 0.000 0.842 252 K CB 2.292 34.789 32.500 -0.004 0.000 1.359 252 K HN 0.584 nan 8.250 nan 0.000 0.441 253 S N -0.074 115.629 115.700 0.005 0.000 2.724 253 S HA 0.548 5.017 4.470 -0.000 0.000 0.278 253 S C -1.821 172.782 174.600 0.005 0.000 1.190 253 S CA -0.504 57.699 58.200 0.004 0.000 0.860 253 S CB 1.630 64.833 63.200 0.006 0.000 1.206 253 S HN 0.596 nan 8.310 nan 0.000 0.507 254 T N 1.095 115.650 114.554 0.000 0.000 2.893 254 T HA 0.428 4.778 4.350 -0.000 0.000 0.293 254 T C -0.737 173.956 174.700 -0.013 0.000 1.027 254 T CA -0.401 61.695 62.100 -0.007 0.000 0.988 254 T CB 1.164 70.026 68.868 -0.010 0.000 1.043 254 T HN 0.776 nan 8.240 nan 0.000 0.461 255 C N 4.248 123.532 119.300 -0.028 0.000 2.442 255 C HA 0.443 4.903 4.460 -0.000 0.000 0.362 255 C C 1.778 176.745 174.990 -0.038 0.000 1.242 255 C CA -0.045 58.947 59.018 -0.043 0.000 1.741 255 C CB -1.656 26.031 27.740 -0.088 0.000 2.378 255 C HN 1.032 nan 8.230 nan 0.000 0.549 256 T N 1.987 116.526 114.554 -0.026 0.000 3.176 256 T HA 0.516 4.866 4.350 -0.000 0.000 0.263 256 T C 0.458 175.146 174.700 -0.021 0.000 1.021 256 T CA 0.332 62.419 62.100 -0.020 0.000 0.905 256 T CB -0.059 68.802 68.868 -0.010 0.000 1.057 256 T HN 1.562 nan 8.240 nan 0.000 0.558 257 G N 0.151 108.933 108.800 -0.030 0.000 2.351 257 G HA2 0.424 4.384 3.960 -0.000 0.000 0.296 257 G HA3 0.424 4.384 3.960 -0.000 0.000 0.296 257 G C -1.786 173.094 174.900 -0.034 0.000 1.685 257 G CA -0.762 44.321 45.100 -0.027 0.000 0.936 257 G HN 0.302 nan 8.290 nan 0.000 0.714 258 V N 2.008 121.897 119.914 -0.042 0.000 2.540 258 V HA 0.770 4.890 4.120 -0.000 0.000 0.302 258 V C -0.116 175.956 176.094 -0.036 0.000 1.035 258 V CA -0.730 61.541 62.300 -0.049 0.000 0.873 258 V CB 1.765 33.541 31.823 -0.078 0.000 0.992 258 V HN 0.899 nan 8.190 nan 0.000 0.428 259 E N 5.787 125.970 120.200 -0.028 0.000 2.238 259 E HA 0.694 5.044 4.350 -0.000 0.000 0.267 259 E C -1.665 174.899 176.600 -0.060 0.000 0.887 259 E CA -0.805 55.583 56.400 -0.021 0.000 0.769 259 E CB 2.498 32.209 29.700 0.018 0.000 1.187 259 E HN 0.731 nan 8.360 nan 0.000 0.416 260 M N 4.280 123.823 119.600 -0.094 0.000 2.322 260 M HA 0.286 4.766 4.480 -0.000 0.000 0.286 260 M C -1.373 174.848 176.300 -0.131 0.000 1.111 260 M CA -0.392 54.749 55.300 -0.264 0.000 0.941 260 M CB 0.902 33.223 32.600 -0.465 0.000 1.671 260 M HN 0.574 nan 8.290 nan 0.000 0.470 261 F N 3.738 123.708 119.950 0.033 0.000 3.039 261 F HA -0.309 4.218 4.527 -0.000 0.000 0.287 261 F C 0.838 176.651 175.800 0.021 0.000 0.956 261 F CA 1.497 59.512 58.000 0.026 0.000 0.971 261 F CB -2.287 36.724 39.000 0.019 0.000 0.943 261 F HN 0.967 nan 8.300 nan 0.000 0.766 262 R N -3.177 117.428 120.500 0.175 0.000 3.928 262 R HA -0.254 4.086 4.340 -0.000 0.000 0.417 262 R C 0.385 176.732 176.300 0.079 0.000 0.647 262 R CA 1.979 58.143 56.100 0.106 0.000 1.610 262 R CB -0.913 29.443 30.300 0.093 0.000 2.164 262 R HN 0.414 nan 8.270 nan 0.000 0.406 263 K N 1.887 122.342 120.400 0.093 0.000 2.156 263 K HA 0.341 4.661 4.320 -0.000 0.000 0.271 263 K C 0.096 176.714 176.600 0.029 0.000 0.995 263 K CA -0.532 55.791 56.287 0.060 0.000 0.890 263 K CB 1.158 33.703 32.500 0.076 0.000 1.073 263 K HN 0.002 nan 8.250 nan 0.000 0.454 264 L N 4.734 125.969 121.223 0.019 0.000 2.534 264 L HA 0.087 4.427 4.340 -0.000 0.000 0.271 264 L C 0.173 177.040 176.870 -0.005 0.000 1.178 264 L CA 0.188 55.030 54.840 0.004 0.000 0.907 264 L CB -0.094 41.967 42.059 0.004 0.000 1.164 264 L HN 0.356 nan 8.230 nan 0.000 0.482 265 L N 2.579 123.789 121.223 -0.021 0.000 2.298 265 L HA 0.375 4.715 4.340 -0.000 0.000 0.268 265 L C 0.579 177.428 176.870 -0.035 0.000 1.010 265 L CA -0.854 53.968 54.840 -0.029 0.000 0.812 265 L CB 1.446 43.477 42.059 -0.047 0.000 1.331 265 L HN 0.517 nan 8.230 nan 0.000 0.450 266 D N -0.211 120.167 120.400 -0.037 0.000 2.216 266 D HA 0.004 4.644 4.640 -0.000 0.000 0.208 266 D C 0.112 176.374 176.300 -0.063 0.000 0.960 266 D CA 0.898 54.872 54.000 -0.042 0.000 0.861 266 D CB 0.604 41.384 40.800 -0.034 0.000 0.985 266 D HN 0.625 nan 8.370 nan 0.000 0.493 267 E N -0.773 119.386 120.200 -0.068 0.000 2.413 267 E HA 0.619 4.969 4.350 -0.000 0.000 0.277 267 E C -0.595 175.950 176.600 -0.091 0.000 0.958 267 E CA -1.200 55.144 56.400 -0.094 0.000 0.779 267 E CB 1.705 31.354 29.700 -0.085 0.000 1.278 267 E HN -0.082 nan 8.360 nan 0.000 0.456 268 G N 0.847 109.578 108.800 -0.115 0.000 2.420 268 G HA2 0.642 4.601 3.960 -0.000 0.000 0.331 268 G HA3 0.642 4.601 3.960 -0.000 0.000 0.331 268 G C -0.852 174.022 174.900 -0.044 0.000 1.168 268 G CA -0.758 44.295 45.100 -0.079 0.000 0.936 268 G HN 0.339 nan 8.290 nan 0.000 0.479 269 R N 0.048 120.543 120.500 -0.007 0.000 2.837 269 R HA 0.619 4.958 4.340 -0.000 0.000 0.271 269 R C 0.029 176.360 176.300 0.050 0.000 0.993 269 R CA -0.812 55.301 56.100 0.023 0.000 0.931 269 R CB 2.187 32.490 30.300 0.006 0.000 1.206 269 R HN 0.728 nan 8.270 nan 0.000 0.474 270 A N 0.605 123.465 122.820 0.067 0.000 2.584 270 A HA 0.305 4.625 4.320 -0.000 0.000 0.239 270 A C 1.220 178.827 177.584 0.038 0.000 1.043 270 A CA 1.450 53.523 52.037 0.061 0.000 0.756 270 A CB -0.647 18.384 19.000 0.052 0.000 0.963 270 A HN 0.995 nan 8.150 nan 0.000 0.511 271 G N 1.721 110.542 108.800 0.035 0.000 2.195 271 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.246 271 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.246 271 G C -0.022 174.892 174.900 0.022 0.000 0.984 271 G CA 0.492 45.608 45.100 0.027 0.000 0.633 271 G HN 0.925 nan 8.290 nan 0.000 0.525 272 E N 0.281 120.489 120.200 0.014 0.000 2.214 272 E HA 0.508 4.858 4.350 -0.000 0.000 0.274 272 E C -0.546 176.042 176.600 -0.020 0.000 0.977 272 E CA -0.742 55.648 56.400 -0.016 0.000 0.827 272 E CB 0.800 30.471 29.700 -0.048 0.000 1.130 272 E HN 0.371 nan 8.360 nan 0.000 0.394 273 N N 1.109 119.780 118.700 -0.050 0.000 2.422 273 N HA 0.306 5.045 4.740 -0.000 0.000 0.266 273 N C -0.789 174.664 175.510 -0.096 0.000 1.007 273 N CA -0.414 52.615 53.050 -0.035 0.000 0.941 273 N CB 1.370 39.862 38.487 0.009 0.000 1.115 273 N HN 0.283 nan 8.380 nan 0.000 0.492 274 V N -1.105 118.781 119.914 -0.048 0.000 3.156 274 V HA 0.951 5.071 4.120 -0.000 0.000 0.310 274 V C 0.003 176.090 176.094 -0.011 0.000 1.234 274 V CA -1.022 61.243 62.300 -0.059 0.000 1.065 274 V CB 1.519 33.310 31.823 -0.054 0.000 1.088 274 V HN 0.526 nan 8.190 nan 0.000 0.451 275 G N -0.294 108.504 108.800 -0.003 0.000 2.513 275 G HA2 0.639 4.599 3.960 -0.000 0.000 0.317 275 G HA3 0.639 4.599 3.960 -0.000 0.000 0.317 275 G C -1.440 173.466 174.900 0.010 0.000 1.277 275 G CA -0.700 44.413 45.100 0.022 0.000 0.955 275 G HN 1.065 nan 8.290 nan 0.000 0.484 276 V N 3.357 123.276 119.914 0.009 0.000 2.350 276 V HA 0.295 4.415 4.120 -0.000 0.000 0.285 276 V C -0.156 175.943 176.094 0.008 0.000 1.014 276 V CA -0.804 61.499 62.300 0.005 0.000 0.831 276 V CB 1.255 33.094 31.823 0.028 0.000 1.000 276 V HN 0.724 nan 8.190 nan 0.000 0.433 277 L N 7.196 128.423 121.223 0.007 0.000 2.360 277 L HA 0.473 4.813 4.340 -0.000 0.000 0.276 277 L C -0.541 176.332 176.870 0.004 0.000 1.121 277 L CA 0.669 55.517 54.840 0.013 0.000 0.845 277 L CB 0.379 42.446 42.059 0.013 0.000 1.143 277 L HN 0.512 nan 8.230 nan 0.000 0.452 278 L N 5.108 126.336 121.223 0.008 0.000 2.346 278 L HA 0.568 4.907 4.340 -0.000 0.000 0.274 278 L C 0.001 176.873 176.870 0.005 0.000 1.007 278 L CA -0.933 53.910 54.840 0.005 0.000 0.818 278 L CB 1.738 43.801 42.059 0.006 0.000 1.284 278 L HN 0.615 nan 8.230 nan 0.000 0.424 279 R N 1.066 121.567 120.500 0.001 0.000 2.389 279 R HA 0.391 4.730 4.340 -0.000 0.000 0.295 279 R C 1.110 177.411 176.300 0.001 0.000 1.075 279 R CA 1.021 57.122 56.100 0.001 0.000 1.005 279 R CB 0.762 31.060 30.300 -0.002 0.000 0.987 279 R HN 0.841 nan 8.270 nan 0.000 0.452 280 G N 4.517 113.319 108.800 0.002 0.000 2.451 280 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.253 280 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.253 280 G C 0.341 175.241 174.900 0.001 0.000 1.033 280 G CA 0.510 45.610 45.100 0.001 0.000 0.633 280 G HN 0.528 nan 8.290 nan 0.000 0.537 281 I N 1.386 121.956 120.570 0.001 0.000 2.634 281 I HA 0.298 4.468 4.170 -0.000 0.000 0.284 281 I C 0.539 176.657 176.117 0.002 0.000 1.124 281 I CA -0.058 61.241 61.300 -0.001 0.000 1.417 281 I CB 0.904 38.902 38.000 -0.004 0.000 1.396 281 I HN 0.044 nan 8.210 nan 0.000 0.571 282 K N 5.280 125.680 120.400 0.001 0.000 2.156 282 K HA 0.325 4.645 4.320 -0.000 0.000 0.250 282 K C 1.027 177.630 176.600 0.004 0.000 0.955 282 K CA -0.913 55.377 56.287 0.005 0.000 0.855 282 K CB 1.608 34.110 32.500 0.004 0.000 1.101 282 K HN 0.381 nan 8.250 nan 0.000 0.434 283 R N 1.581 122.089 120.500 0.014 0.000 2.133 283 R HA -0.215 4.125 4.340 -0.000 0.000 0.247 283 R C 0.730 177.032 176.300 0.003 0.000 1.151 283 R CA 1.993 58.103 56.100 0.015 0.000 0.971 283 R CB 0.171 30.493 30.300 0.036 0.000 0.866 283 R HN 0.586 nan 8.270 nan 0.000 0.447 284 E N -0.160 120.041 120.200 0.001 0.000 2.274 284 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 284 E C 1.454 178.044 176.600 -0.016 0.000 0.996 284 E CA 0.902 57.298 56.400 -0.007 0.000 0.840 284 E CB 0.055 29.752 29.700 -0.005 0.000 0.772 284 E HN 0.508 nan 8.360 nan 0.000 0.491 285 E N 0.056 120.246 120.200 -0.016 0.000 2.481 285 E HA 0.087 4.437 4.350 -0.000 0.000 0.195 285 E C 0.167 176.750 176.600 -0.030 0.000 1.047 285 E CA 0.255 56.642 56.400 -0.023 0.000 0.867 285 E CB 0.355 30.044 29.700 -0.018 0.000 0.858 285 E HN 0.252 nan 8.360 nan 0.000 0.513 286 I N 1.234 121.786 120.570 -0.030 0.000 2.740 286 I HA 0.304 4.474 4.170 -0.000 0.000 0.303 286 I C -0.209 175.880 176.117 -0.045 0.000 1.044 286 I CA -0.896 60.380 61.300 -0.039 0.000 1.064 286 I CB 1.992 39.968 38.000 -0.039 0.000 1.249 286 I HN -0.052 nan 8.210 nan 0.000 0.433 287 E N 4.112 124.280 120.200 -0.053 0.000 2.423 287 E HA 0.402 4.752 4.350 -0.000 0.000 0.280 287 E C -1.174 175.393 176.600 -0.055 0.000 1.030 287 E CA -1.149 55.219 56.400 -0.054 0.000 0.812 287 E CB 1.756 31.422 29.700 -0.057 0.000 1.313 287 E HN 0.462 nan 8.360 nan 0.000 0.456 288 R N -0.218 120.254 120.500 -0.048 0.000 2.585 288 R HA 0.261 4.601 4.340 -0.000 0.000 0.275 288 R C 0.795 177.072 176.300 -0.039 0.000 1.018 288 R CA 2.076 58.151 56.100 -0.042 0.000 1.072 288 R CB 0.026 30.312 30.300 -0.024 0.000 0.953 288 R HN 0.906 nan 8.270 nan 0.000 0.419 289 G N 2.111 110.884 108.800 -0.045 0.000 2.259 289 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 289 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 289 G C -0.027 174.847 174.900 -0.044 0.000 1.001 289 G CA -0.225 44.851 45.100 -0.040 0.000 0.627 289 G HN 0.586 nan 8.290 nan 0.000 0.501 290 Q N 0.267 120.036 119.800 -0.051 0.000 2.317 290 Q HA 0.594 4.934 4.340 -0.000 0.000 0.229 290 Q C 0.296 176.254 176.000 -0.071 0.000 0.984 290 Q CA 0.086 55.853 55.803 -0.061 0.000 0.911 290 Q CB 2.323 31.026 28.738 -0.059 0.000 1.217 290 Q HN 0.936 nan 8.270 nan 0.000 0.501 291 V N -1.524 118.340 119.914 -0.084 0.000 2.914 291 V HA 0.606 4.725 4.120 -0.000 0.000 0.314 291 V C -0.890 175.138 176.094 -0.110 0.000 1.084 291 V CA -1.097 61.137 62.300 -0.110 0.000 0.963 291 V CB 1.580 33.324 31.823 -0.132 0.000 1.025 291 V HN 0.601 nan 8.190 nan 0.000 0.432 292 L N 3.080 124.215 121.223 -0.147 0.000 2.309 292 L HA 0.927 5.267 4.340 -0.000 0.000 0.282 292 L C 0.235 176.941 176.870 -0.273 0.000 1.036 292 L CA -0.330 54.458 54.840 -0.087 0.000 0.806 292 L CB 1.502 43.608 42.059 0.078 0.000 1.220 292 L HN 1.100 nan 8.230 nan 0.000 0.429 293 A N 3.267 126.030 122.820 -0.095 0.000 2.572 293 A HA 0.410 4.730 4.320 -0.000 0.000 0.295 293 A C -0.975 176.677 177.584 0.113 0.000 1.072 293 A CA -0.767 51.201 52.037 -0.114 0.000 0.691 293 A CB 1.675 20.601 19.000 -0.123 0.000 1.291 293 A HN 0.638 nan 8.150 nan 0.000 0.404 294 K N 1.387 121.892 120.400 0.175 0.000 2.484 294 K HA 0.194 4.514 4.320 -0.000 0.000 0.280 294 K C -2.357 174.286 176.600 0.073 0.000 1.013 294 K CA -1.108 55.276 56.287 0.162 0.000 1.029 294 K CB 0.102 32.684 32.500 0.138 0.000 0.902 294 K HN 0.325 nan 8.250 nan 0.000 0.481 295 P HA -0.092 nan 4.420 nan 0.000 0.264 295 P C 0.177 177.486 177.300 0.015 0.000 1.179 295 P CA 0.914 64.029 63.100 0.026 0.000 0.763 295 P CB 0.408 32.121 31.700 0.021 0.000 0.806 296 G N 2.003 110.804 108.800 0.001 0.000 2.166 296 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 296 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 296 G C 0.778 175.678 174.900 -0.000 0.000 0.986 296 G CA 0.813 45.912 45.100 -0.002 0.000 0.683 296 G HN 0.661 nan 8.290 nan 0.000 0.527 297 T N -2.810 111.743 114.554 -0.002 0.000 3.014 297 T HA 0.625 4.975 4.350 -0.000 0.000 0.250 297 T C 0.776 175.469 174.700 -0.011 0.000 1.060 297 T CA 0.752 62.851 62.100 -0.001 0.000 1.040 297 T CB 0.774 69.646 68.868 0.007 0.000 0.971 297 T HN 1.004 nan 8.240 nan 0.000 0.497 298 I N 0.644 121.198 120.570 -0.028 0.000 2.692 298 I HA 0.505 4.674 4.170 -0.000 0.000 0.293 298 I C -1.779 174.295 176.117 -0.072 0.000 1.200 298 I CA -0.990 60.287 61.300 -0.038 0.000 1.036 298 I CB 1.993 39.960 38.000 -0.055 0.000 1.258 298 I HN -0.150 nan 8.210 nan 0.000 0.421 299 K N 7.276 127.612 120.400 -0.106 0.000 2.281 299 K HA 0.629 4.948 4.320 -0.000 0.000 0.242 299 K C -2.724 173.627 176.600 -0.415 0.000 0.971 299 K CA -1.817 54.328 56.287 -0.236 0.000 0.834 299 K CB 1.880 34.224 32.500 -0.260 0.000 1.181 299 K HN 0.321 nan 8.250 nan 0.000 0.435 300 P HA 0.323 nan 4.420 nan 0.000 0.282 300 P C -1.114 175.832 177.300 -0.589 0.000 1.249 300 P CA -0.171 62.705 63.100 -0.374 0.000 0.806 300 P CB 0.843 32.414 31.700 -0.216 0.000 0.984 301 H N -0.647 118.355 119.070 -0.113 0.000 2.961 301 H HA 0.380 4.936 4.556 -0.000 0.000 0.371 301 H C 0.514 175.784 175.328 -0.095 0.000 1.190 301 H CA -0.456 55.541 56.048 -0.084 0.000 1.138 301 H CB 2.133 31.856 29.762 -0.066 0.000 1.816 301 H HN 0.206 nan 8.280 nan 0.000 0.551 302 T N 0.226 114.829 114.554 0.081 0.000 2.999 302 T HA 0.135 4.485 4.350 -0.000 0.000 0.247 302 T C 0.123 174.809 174.700 -0.023 0.000 1.012 302 T CA 0.318 62.414 62.100 -0.007 0.000 1.048 302 T CB 0.384 69.234 68.868 -0.029 0.000 1.020 302 T HN 0.288 nan 8.240 nan 0.000 0.478 303 K N 1.006 121.410 120.400 0.006 0.000 2.316 303 K HA 0.597 4.917 4.320 -0.000 0.000 0.251 303 K C -1.664 174.927 176.600 -0.015 0.000 0.934 303 K CA -0.909 55.307 56.287 -0.118 0.000 0.802 303 K CB 1.274 33.708 32.500 -0.111 0.000 1.171 303 K HN 0.182 nan 8.250 nan 0.000 0.426 304 F N -0.395 119.481 119.950 -0.123 0.000 2.741 304 F HA 0.376 4.903 4.527 -0.000 0.000 0.311 304 F C -1.250 174.524 175.800 -0.043 0.000 1.149 304 F CA -1.145 56.798 58.000 -0.095 0.000 0.930 304 F CB 0.994 39.934 39.000 -0.099 0.000 1.312 304 F HN 0.462 nan 8.300 nan 0.000 0.450 305 E N 1.604 121.917 120.200 0.189 0.000 2.216 305 E HA 0.685 5.035 4.350 -0.000 0.000 0.279 305 E C -1.224 175.590 176.600 0.356 0.000 0.997 305 E CA -0.506 55.985 56.400 0.151 0.000 0.817 305 E CB 1.724 31.485 29.700 0.101 0.000 1.096 305 E HN 0.938 nan 8.360 nan 0.000 0.393 306 S N 2.807 118.710 115.700 0.337 0.000 2.638 306 S HA 0.471 4.941 4.470 -0.000 0.000 0.274 306 S C -1.047 173.734 174.600 0.302 0.000 1.157 306 S CA -1.078 57.381 58.200 0.433 0.000 0.826 306 S CB 1.697 65.374 63.200 0.796 0.000 1.139 306 S HN 0.484 nan 8.310 nan 0.000 0.474 307 E N 0.639 120.990 120.200 0.253 0.000 2.145 307 E HA 0.610 4.960 4.350 -0.000 0.000 0.270 307 E C -0.770 175.922 176.600 0.152 0.000 0.906 307 E CA -0.632 55.872 56.400 0.173 0.000 0.761 307 E CB 1.644 31.416 29.700 0.121 0.000 1.116 307 E HN 0.900 nan 8.360 nan 0.000 0.408 308 V N 1.956 121.973 119.914 0.171 0.000 2.914 308 V HA 0.672 4.792 4.120 -0.000 0.000 0.314 308 V C -1.472 174.719 176.094 0.162 0.000 1.084 308 V CA -0.943 61.445 62.300 0.146 0.000 0.963 308 V CB 1.667 33.632 31.823 0.237 0.000 1.025 308 V HN 0.638 nan 8.190 nan 0.000 0.432 309 Y N 4.966 125.272 120.300 0.011 0.000 2.341 309 Y HA 0.750 5.300 4.550 -0.000 0.000 0.338 309 Y C -0.631 175.287 175.900 0.030 0.000 0.965 309 Y CA -1.435 56.668 58.100 0.006 0.000 1.108 309 Y CB 1.534 39.973 38.460 -0.036 0.000 1.180 309 Y HN 0.687 nan 8.280 nan 0.000 0.458 310 I N 7.430 127.621 120.570 -0.631 0.000 2.342 310 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 310 I C 0.104 175.734 176.117 -0.811 0.000 1.010 310 I CA -0.637 60.391 61.300 -0.454 0.000 1.308 310 I CB 0.889 38.778 38.000 -0.185 0.000 1.400 310 I HN 0.639 nan 8.210 nan 0.000 0.488 311 L N 5.044 126.031 121.223 -0.393 0.000 2.483 311 L HA 0.048 4.387 4.340 -0.000 0.000 0.276 311 L C 1.174 177.957 176.870 -0.144 0.000 1.213 311 L CA 0.082 54.806 54.840 -0.193 0.000 0.843 311 L CB 0.264 42.325 42.059 0.004 0.000 1.107 311 L HN 0.765 nan 8.230 nan 0.000 0.487 312 S N 1.760 117.439 115.700 -0.035 0.000 2.645 312 S HA 0.128 4.598 4.470 -0.000 0.000 0.266 312 S C 0.859 175.456 174.600 -0.004 0.000 1.258 312 S CA -0.649 57.539 58.200 -0.020 0.000 0.990 312 S CB 1.588 64.806 63.200 0.030 0.000 0.967 312 S HN 0.709 nan 8.310 nan 0.000 0.556 313 K N 0.275 120.652 120.400 -0.039 0.000 2.026 313 K HA -0.174 4.145 4.320 -0.000 0.000 0.208 313 K C 0.972 177.543 176.600 -0.048 0.000 1.048 313 K CA 1.941 58.175 56.287 -0.088 0.000 0.929 313 K CB -0.551 31.791 32.500 -0.263 0.000 0.713 313 K HN 0.648 nan 8.250 nan 0.000 0.439 314 D N 0.905 121.282 120.400 -0.038 0.000 2.263 314 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 314 D C 0.853 177.161 176.300 0.014 0.000 0.971 314 D CA 1.040 55.031 54.000 -0.014 0.000 0.867 314 D CB 0.061 40.855 40.800 -0.010 0.000 0.929 314 D HN 0.417 nan 8.370 nan 0.000 0.492 315 E N -0.729 119.489 120.200 0.030 0.000 2.465 315 E HA 0.241 4.590 4.350 -0.000 0.000 0.191 315 E C 0.961 177.588 176.600 0.045 0.000 1.053 315 E CA 0.141 56.567 56.400 0.043 0.000 0.869 315 E CB 0.398 30.142 29.700 0.073 0.000 0.977 315 E HN 0.218 nan 8.360 nan 0.000 0.483 316 G N 1.046 109.878 108.800 0.054 0.000 2.137 316 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.237 316 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.237 316 G C 0.441 175.391 174.900 0.083 0.000 1.002 316 G CA -0.135 45.009 45.100 0.073 0.000 0.702 316 G HN 0.473 nan 8.290 nan 0.000 0.515 317 G N -0.864 107.989 108.800 0.088 0.000 2.531 317 G HA2 0.641 4.601 3.960 -0.000 0.000 0.281 317 G HA3 0.641 4.601 3.960 -0.000 0.000 0.281 317 G C 0.445 175.436 174.900 0.151 0.000 1.382 317 G CA -0.723 44.425 45.100 0.080 0.000 1.045 317 G HN 0.545 nan 8.290 nan 0.000 0.533 318 R N -1.318 119.251 120.500 0.115 0.000 2.861 318 R HA 0.131 4.471 4.340 -0.000 0.000 0.268 318 R C 0.682 177.147 176.300 0.275 0.000 1.027 318 R CA 0.277 56.462 56.100 0.143 0.000 1.163 318 R CB 0.281 30.640 30.300 0.098 0.000 1.060 318 R HN 0.696 nan 8.270 nan 0.000 0.483 319 H N -1.205 117.873 119.070 0.013 0.000 2.705 319 H HA 0.078 4.633 4.556 -0.000 0.000 0.269 319 H C 0.213 175.545 175.328 0.006 0.000 0.998 319 H CA 0.166 56.218 56.048 0.006 0.000 1.193 319 H CB 0.961 30.730 29.762 0.012 0.000 1.485 319 H HN 0.614 nan 8.280 nan 0.000 0.521 320 T N -0.895 113.740 114.554 0.134 0.000 2.901 320 T HA 0.363 4.713 4.350 -0.000 0.000 0.293 320 T C -2.978 171.747 174.700 0.042 0.000 1.084 320 T CA -2.247 59.904 62.100 0.085 0.000 1.008 320 T CB 3.025 71.956 68.868 0.104 0.000 1.170 320 T HN -0.171 nan 8.240 nan 0.000 0.509 321 P HA 0.414 nan 4.420 nan 0.000 0.276 321 P C -0.985 176.312 177.300 -0.005 0.000 1.252 321 P CA -0.514 62.500 63.100 -0.143 0.000 0.802 321 P CB 0.366 31.922 31.700 -0.240 0.000 1.035 322 F N -0.683 119.165 119.950 -0.172 0.000 2.538 322 F HA 0.727 5.254 4.527 -0.000 0.000 0.325 322 F C -0.733 175.050 175.800 -0.028 0.000 1.066 322 F CA -1.284 56.662 58.000 -0.091 0.000 0.946 322 F CB 0.579 39.189 39.000 -0.649 0.000 1.199 322 F HN 0.049 nan 8.300 nan 0.000 0.473 323 F N 0.398 120.471 119.950 0.204 0.000 2.629 323 F HA 0.520 5.047 4.527 -0.000 0.000 0.386 323 F C 0.164 176.121 175.800 0.262 0.000 1.135 323 F CA -1.438 56.647 58.000 0.142 0.000 1.116 323 F CB 0.920 39.970 39.000 0.084 0.000 1.426 323 F HN 0.596 nan 8.300 nan 0.000 0.501 324 K N -0.004 120.624 120.400 0.379 0.000 2.319 324 K HA 0.466 4.785 4.320 -0.000 0.000 0.265 324 K C 0.560 177.327 176.600 0.278 0.000 1.000 324 K CA 0.437 56.897 56.287 0.288 0.000 0.943 324 K CB 0.317 32.932 32.500 0.191 0.000 0.950 324 K HN 0.897 nan 8.250 nan 0.000 0.485 325 G N 0.834 109.772 108.800 0.230 0.000 2.179 325 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 325 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 325 G C -0.590 174.433 174.900 0.205 0.000 0.990 325 G CA 0.155 45.361 45.100 0.177 0.000 0.646 325 G HN 0.751 nan 8.290 nan 0.000 0.517 326 Y N 2.650 123.014 120.300 0.107 0.000 2.465 326 Y HA 0.612 5.161 4.550 -0.000 0.000 0.331 326 Y C 0.648 176.528 175.900 -0.033 0.000 1.102 326 Y CA -0.736 57.366 58.100 0.004 0.000 1.358 326 Y CB 0.543 38.919 38.460 -0.141 0.000 1.213 326 Y HN 0.111 nan 8.280 nan 0.000 0.525 327 R N 8.515 128.777 120.500 -0.396 0.000 2.443 327 R HA 0.299 4.638 4.340 -0.000 0.000 0.287 327 R C -2.682 173.293 176.300 -0.542 0.000 1.425 327 R CA -1.483 54.415 56.100 -0.337 0.000 1.300 327 R CB 1.045 31.267 30.300 -0.128 0.000 1.129 327 R HN 0.584 nan 8.270 nan 0.000 0.577 328 P HA 0.362 nan 4.420 nan 0.000 0.314 328 P C -0.920 176.093 177.300 -0.477 0.000 1.306 328 P CA -0.737 61.922 63.100 -0.735 0.000 0.782 328 P CB 1.205 32.282 31.700 -1.038 0.000 1.337 329 Q N -0.885 118.668 119.800 -0.412 0.000 2.245 329 Q HA 0.537 4.877 4.340 -0.000 0.000 0.256 329 Q C -1.181 174.599 176.000 -0.367 0.000 0.942 329 Q CA -0.015 55.660 55.803 -0.213 0.000 0.896 329 Q CB 0.959 29.664 28.738 -0.056 0.000 1.272 329 Q HN 0.277 nan 8.270 nan 0.000 0.442 330 F N 1.694 121.667 119.950 0.039 0.000 2.375 330 F HA 0.263 4.790 4.527 -0.000 0.000 0.361 330 F C -0.760 175.046 175.800 0.009 0.000 1.117 330 F CA -0.849 57.151 58.000 0.001 0.000 1.037 330 F CB 0.711 39.712 39.000 0.000 0.000 1.192 330 F HN 0.464 nan 8.300 nan 0.000 0.452 331 Y N 4.549 124.838 120.300 -0.017 0.000 2.477 331 Y HA 0.442 4.992 4.550 -0.000 0.000 0.349 331 Y C -1.274 174.572 175.900 -0.091 0.000 0.977 331 Y CA -0.936 57.170 58.100 0.011 0.000 1.214 331 Y CB 0.116 38.581 38.460 0.009 0.000 1.124 331 Y HN 0.410 nan 8.280 nan 0.000 0.521 332 F N 6.745 126.621 119.950 -0.123 0.000 2.361 332 F HA 0.439 4.966 4.527 -0.000 0.000 0.364 332 F C 0.891 176.573 175.800 -0.196 0.000 1.117 332 F CA -0.651 57.316 58.000 -0.055 0.000 1.071 332 F CB 1.191 40.139 39.000 -0.086 0.000 1.188 332 F HN 0.660 nan 8.300 nan 0.000 0.464 333 R N -0.145 120.423 120.500 0.113 0.000 1.215 333 R HA -0.300 4.039 4.340 -0.000 0.000 0.022 333 R C 1.394 177.716 176.300 0.036 0.000 0.960 333 R CA 2.512 58.665 56.100 0.088 0.000 1.900 333 R CB -1.601 28.727 30.300 0.046 0.000 0.218 333 R HN 0.706 nan 8.270 nan 0.000 0.703 334 T N -3.492 110.930 114.554 -0.220 0.000 2.969 334 T HA 0.175 4.525 4.350 -0.000 0.000 0.258 334 T C 0.422 174.867 174.700 -0.425 0.000 0.962 334 T CA 0.547 62.539 62.100 -0.180 0.000 0.903 334 T CB 0.914 69.752 68.868 -0.049 0.000 1.177 334 T HN 0.591 nan 8.240 nan 0.000 0.511 335 T N -0.710 113.422 114.554 -0.703 0.000 2.868 335 T HA 0.579 4.929 4.350 -0.000 0.000 0.306 335 T C -1.982 172.515 174.700 -0.338 0.000 1.224 335 T CA -0.767 61.089 62.100 -0.408 0.000 1.012 335 T CB 2.074 70.888 68.868 -0.090 0.000 1.221 335 T HN -0.106 nan 8.240 nan 0.000 0.499 336 D N 0.722 121.118 120.400 -0.007 0.000 2.302 336 D HA 0.546 5.186 4.640 -0.000 0.000 0.248 336 D C -0.580 175.793 176.300 0.121 0.000 1.094 336 D CA -0.045 54.027 54.000 0.121 0.000 0.897 336 D CB 1.621 42.516 40.800 0.159 0.000 1.200 336 D HN 0.475 nan 8.370 nan 0.000 0.429 337 V N 2.087 122.089 119.914 0.147 0.000 2.567 337 V HA 0.196 4.316 4.120 -0.000 0.000 0.298 337 V C 0.454 176.645 176.094 0.161 0.000 1.047 337 V CA -1.006 61.325 62.300 0.051 0.000 0.880 337 V CB 1.799 33.513 31.823 -0.182 0.000 1.009 337 V HN 0.690 nan 8.190 nan 0.000 0.429 338 T N 1.858 116.473 114.554 0.101 0.000 2.900 338 T HA 0.681 5.031 4.350 -0.000 0.000 0.307 338 T C 0.316 175.114 174.700 0.163 0.000 1.065 338 T CA 0.387 62.569 62.100 0.137 0.000 1.105 338 T CB 1.532 70.432 68.868 0.052 0.000 0.979 338 T HN 1.282 nan 8.240 nan 0.000 0.544 339 G N 0.771 109.728 108.800 0.262 0.000 2.660 339 G HA2 0.621 4.581 3.960 -0.000 0.000 0.290 339 G HA3 0.621 4.581 3.960 -0.000 0.000 0.290 339 G C -0.652 174.317 174.900 0.115 0.000 1.432 339 G CA -0.548 44.607 45.100 0.091 0.000 0.807 339 G HN 1.070 nan 8.290 nan 0.000 0.485 340 T N -1.436 113.108 114.554 -0.015 0.000 2.895 340 T HA 0.722 5.072 4.350 -0.000 0.000 0.283 340 T C 0.183 174.880 174.700 -0.006 0.000 1.014 340 T CA -0.648 61.458 62.100 0.011 0.000 1.037 340 T CB 1.507 70.369 68.868 -0.010 0.000 1.006 340 T HN 1.107 nan 8.240 nan 0.000 0.468 341 I N -1.233 119.382 120.570 0.076 0.000 2.693 341 I HA 0.748 4.918 4.170 -0.000 0.000 0.303 341 I C -0.818 175.352 176.117 0.088 0.000 1.025 341 I CA -1.104 60.252 61.300 0.095 0.000 1.086 341 I CB 2.171 40.315 38.000 0.240 0.000 1.268 341 I HN 0.624 nan 8.210 nan 0.000 0.440 342 E N 5.604 125.839 120.200 0.058 0.000 2.185 342 E HA 0.497 4.847 4.350 -0.000 0.000 0.261 342 E C -1.139 175.508 176.600 0.078 0.000 0.879 342 E CA -0.688 55.745 56.400 0.055 0.000 0.756 342 E CB 2.423 32.128 29.700 0.009 0.000 1.152 342 E HN 0.534 nan 8.360 nan 0.000 0.416 343 L N 3.741 125.019 121.223 0.092 0.000 2.439 343 L HA 0.385 4.724 4.340 -0.000 0.000 0.261 343 L C -1.934 174.965 176.870 0.049 0.000 1.153 343 L CA -1.987 52.900 54.840 0.079 0.000 0.808 343 L CB -0.041 42.055 42.059 0.061 0.000 1.126 343 L HN 0.280 nan 8.230 nan 0.000 0.460 344 P HA 0.041 nan 4.420 nan 0.000 0.270 344 P C -0.624 176.689 177.300 0.022 0.000 1.223 344 P CA -0.423 62.697 63.100 0.033 0.000 0.785 344 P CB 0.372 32.094 31.700 0.036 0.000 0.923 345 E N 0.621 120.834 120.200 0.022 0.000 2.608 345 E HA 0.062 4.412 4.350 -0.000 0.000 0.259 345 E C 1.269 177.876 176.600 0.011 0.000 0.951 345 E CA 1.432 57.842 56.400 0.017 0.000 0.945 345 E CB -0.253 29.457 29.700 0.017 0.000 0.916 345 E HN 0.797 nan 8.360 nan 0.000 0.477 346 G N 2.252 111.056 108.800 0.008 0.000 2.304 346 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.252 346 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.252 346 G C 0.312 175.203 174.900 -0.014 0.000 1.014 346 G CA 0.200 45.300 45.100 0.000 0.000 0.619 346 G HN 0.484 nan 8.290 nan 0.000 0.525 347 V N 1.572 121.474 119.914 -0.020 0.000 2.427 347 V HA 0.402 4.522 4.120 -0.000 0.000 0.268 347 V C 1.308 177.359 176.094 -0.071 0.000 1.046 347 V CA 0.953 63.220 62.300 -0.054 0.000 0.970 347 V CB 1.441 33.232 31.823 -0.052 0.000 1.001 347 V HN 0.513 nan 8.190 nan 0.000 0.476 348 E N 4.710 124.840 120.200 -0.117 0.000 2.166 348 E HA 0.122 4.472 4.350 -0.000 0.000 0.192 348 E C 0.592 176.953 176.600 -0.399 0.000 0.967 348 E CA 0.449 56.767 56.400 -0.136 0.000 0.840 348 E CB 0.446 30.102 29.700 -0.073 0.000 0.795 348 E HN 0.824 nan 8.360 nan 0.000 0.470 349 M N -1.043 118.233 119.600 -0.539 0.000 2.618 349 M HA 0.529 5.009 4.480 -0.000 0.000 0.281 349 M C -1.409 174.500 176.300 -0.651 0.000 1.267 349 M CA -1.078 53.700 55.300 -0.870 0.000 0.845 349 M CB 2.632 34.486 32.600 -1.243 0.000 1.732 349 M HN -0.333 nan 8.290 nan 0.000 0.461 350 V N 2.796 122.188 119.914 -0.870 0.000 2.409 350 V HA 0.438 4.558 4.120 -0.000 0.000 0.290 350 V C -0.194 175.468 176.094 -0.720 0.000 1.017 350 V CA -0.616 61.175 62.300 -0.848 0.000 0.841 350 V CB 1.604 32.649 31.823 -1.297 0.000 1.003 350 V HN 0.856 nan 8.190 nan 0.000 0.426 351 M N 5.257 124.608 119.600 -0.415 0.000 2.247 351 M HA 0.431 4.910 4.480 -0.000 0.000 0.326 351 M C -2.501 173.668 176.300 -0.219 0.000 1.134 351 M CA -2.307 52.833 55.300 -0.267 0.000 1.136 351 M CB 0.573 33.065 32.600 -0.179 0.000 1.454 351 M HN 0.217 nan 8.290 nan 0.000 0.467 352 P HA 0.189 nan 4.420 nan 0.000 0.268 352 P C 0.725 177.937 177.300 -0.146 0.000 1.204 352 P CA 0.871 63.895 63.100 -0.126 0.000 0.768 352 P CB 0.534 32.197 31.700 -0.060 0.000 0.842 353 G N 1.873 110.530 108.800 -0.237 0.000 2.234 353 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.235 353 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.235 353 G C 0.066 174.896 174.900 -0.116 0.000 0.997 353 G CA -0.279 44.727 45.100 -0.157 0.000 0.623 353 G HN 0.490 nan 8.290 nan 0.000 0.514 354 D N 1.569 121.870 120.400 -0.165 0.000 2.344 354 D HA 0.489 5.128 4.640 -0.000 0.000 0.244 354 D C 0.473 176.739 176.300 -0.056 0.000 1.134 354 D CA 0.154 54.103 54.000 -0.086 0.000 0.930 354 D CB 0.604 41.322 40.800 -0.136 0.000 1.175 354 D HN 0.607 nan 8.370 nan 0.000 0.437 355 N N 0.756 119.486 118.700 0.051 0.000 2.249 355 N HA 0.534 5.274 4.740 -0.000 0.000 0.296 355 N C -0.888 174.670 175.510 0.079 0.000 1.051 355 N CA -0.593 52.521 53.050 0.107 0.000 0.815 355 N CB 2.004 40.610 38.487 0.199 0.000 1.487 355 N HN 0.494 nan 8.380 nan 0.000 0.475 356 I N -3.118 117.506 120.570 0.090 0.000 3.195 356 I HA 0.552 4.722 4.170 -0.000 0.000 0.313 356 I C -0.884 175.305 176.117 0.120 0.000 1.237 356 I CA -1.202 60.149 61.300 0.084 0.000 0.963 356 I CB 2.270 40.303 38.000 0.054 0.000 1.278 356 I HN 0.372 nan 8.210 nan 0.000 0.460 357 K N 2.783 123.248 120.400 0.109 0.000 2.234 357 K HA 0.595 4.915 4.320 -0.000 0.000 0.282 357 K C -1.242 175.438 176.600 0.132 0.000 1.039 357 K CA -0.468 55.894 56.287 0.124 0.000 0.928 357 K CB 1.004 33.564 32.500 0.100 0.000 1.039 357 K HN 0.793 nan 8.250 nan 0.000 0.470 358 M N 4.869 124.568 119.600 0.165 0.000 2.326 358 M HA 0.261 4.741 4.480 -0.000 0.000 0.292 358 M C -1.635 174.706 176.300 0.068 0.000 1.081 358 M CA -0.921 54.471 55.300 0.155 0.000 0.919 358 M CB 1.947 34.701 32.600 0.257 0.000 1.634 358 M HN 0.325 nan 8.290 nan 0.000 0.451 359 V N 5.364 125.273 119.914 -0.009 0.000 2.383 359 V HA 0.458 4.578 4.120 -0.000 0.000 0.275 359 V C -0.416 175.514 176.094 -0.274 0.000 1.036 359 V CA -0.560 61.654 62.300 -0.143 0.000 0.889 359 V CB 1.344 33.112 31.823 -0.091 0.000 0.985 359 V HN 0.646 nan 8.190 nan 0.000 0.459 360 V N 4.039 123.566 119.914 -0.644 0.000 2.581 360 V HA 0.572 4.692 4.120 -0.000 0.000 0.303 360 V C 0.134 175.769 176.094 -0.765 0.000 1.041 360 V CA -0.358 61.449 62.300 -0.821 0.000 0.907 360 V CB 2.373 33.373 31.823 -1.372 0.000 0.994 360 V HN 0.910 nan 8.190 nan 0.000 0.442 361 T N 5.556 119.816 114.554 -0.492 0.000 2.930 361 T HA 0.532 4.882 4.350 -0.000 0.000 0.313 361 T C -0.378 174.163 174.700 -0.265 0.000 1.019 361 T CA -0.316 61.593 62.100 -0.319 0.000 1.004 361 T CB 0.569 69.326 68.868 -0.185 0.000 0.987 361 T HN 0.343 nan 8.240 nan 0.000 0.456 362 L N 3.443 124.519 121.223 -0.245 0.000 2.436 362 L HA 0.435 4.775 4.340 -0.000 0.000 0.265 362 L C 1.726 178.518 176.870 -0.130 0.000 1.168 362 L CA -0.643 54.080 54.840 -0.195 0.000 0.815 362 L CB 0.581 42.511 42.059 -0.215 0.000 1.109 362 L HN 0.629 nan 8.230 nan 0.000 0.462 363 I N 0.146 120.653 120.570 -0.104 0.000 2.286 363 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 363 I C 0.608 176.737 176.117 0.020 0.000 1.104 363 I CA 0.804 62.087 61.300 -0.029 0.000 1.397 363 I CB -0.197 37.816 38.000 0.022 0.000 1.072 363 I HN 0.731 nan 8.210 nan 0.000 0.417 364 H N -1.111 117.941 119.070 -0.031 0.000 2.690 364 H HA 0.535 5.091 4.556 -0.000 0.000 0.368 364 H C -2.854 172.430 175.328 -0.073 0.000 1.150 364 H CA -2.842 53.179 56.048 -0.046 0.000 1.174 364 H CB 0.572 30.311 29.762 -0.038 0.000 1.684 364 H HN -0.253 nan 8.280 nan 0.000 0.538 365 P HA 0.182 nan 4.420 nan 0.000 0.270 365 P C -0.668 176.585 177.300 -0.079 0.000 1.227 365 P CA -0.034 63.036 63.100 -0.050 0.000 0.788 365 P CB 0.674 32.347 31.700 -0.045 0.000 0.926 366 I N -0.305 120.149 120.570 -0.194 0.000 2.775 366 I HA 0.404 4.574 4.170 -0.000 0.000 0.295 366 I C -0.532 175.433 176.117 -0.252 0.000 1.287 366 I CA -1.075 60.066 61.300 -0.265 0.000 1.029 366 I CB 2.071 39.742 38.000 -0.549 0.000 1.282 366 I HN 0.254 nan 8.210 nan 0.000 0.426 367 A N 7.718 130.421 122.820 -0.195 0.000 2.492 367 A HA 0.719 5.039 4.320 -0.000 0.000 0.254 367 A C -0.244 177.249 177.584 -0.152 0.000 1.091 367 A CA 0.257 52.198 52.037 -0.161 0.000 0.768 367 A CB 0.037 18.961 19.000 -0.126 0.000 1.028 367 A HN 0.749 nan 8.150 nan 0.000 0.498 368 M N 1.161 120.713 119.600 -0.080 0.000 2.643 368 M HA 0.725 5.205 4.480 -0.000 0.000 0.276 368 M C -1.941 174.380 176.300 0.035 0.000 1.200 368 M CA -0.800 54.464 55.300 -0.060 0.000 0.863 368 M CB 1.958 34.438 32.600 -0.201 0.000 1.711 368 M HN 0.452 nan 8.290 nan 0.000 0.492 369 D N 0.157 120.553 120.400 -0.007 0.000 2.583 369 D HA 0.369 5.009 4.640 -0.000 0.000 0.248 369 D C -1.654 174.637 176.300 -0.015 0.000 1.209 369 D CA -0.012 53.988 54.000 -0.000 0.000 0.848 369 D CB 2.384 43.191 40.800 0.011 0.000 1.431 369 D HN 0.773 nan 8.370 nan 0.000 0.436 370 D N -0.188 120.203 120.400 -0.014 0.000 2.571 370 D HA 0.359 4.999 4.640 -0.000 0.000 0.231 370 D C 1.354 177.665 176.300 0.018 0.000 1.133 370 D CA 1.849 55.851 54.000 0.003 0.000 0.862 370 D CB 0.495 41.295 40.800 -0.001 0.000 1.179 370 D HN 0.658 nan 8.370 nan 0.000 0.474 371 G N 0.981 109.804 108.800 0.038 0.000 2.194 371 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.236 371 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.236 371 G C 0.210 175.143 174.900 0.056 0.000 0.987 371 G CA 0.004 45.130 45.100 0.042 0.000 0.635 371 G HN 0.526 nan 8.290 nan 0.000 0.520 372 L N 1.814 123.081 121.223 0.073 0.000 2.477 372 L HA 0.753 5.092 4.340 -0.000 0.000 0.272 372 L C 0.739 177.719 176.870 0.183 0.000 1.157 372 L CA -0.572 54.339 54.840 0.118 0.000 0.889 372 L CB 0.351 42.485 42.059 0.124 0.000 1.158 372 L HN 0.232 nan 8.230 nan 0.000 0.473 373 R N 4.586 125.162 120.500 0.128 0.000 2.531 373 R HA 0.689 5.029 4.340 -0.000 0.000 0.273 373 R C -0.960 175.414 176.300 0.123 0.000 1.070 373 R CA 0.136 56.265 56.100 0.049 0.000 1.112 373 R CB 0.791 31.089 30.300 -0.004 0.000 1.049 373 R HN 0.624 nan 8.270 nan 0.000 0.508 374 F N -1.575 118.314 119.950 -0.103 0.000 2.693 374 F HA 0.800 5.327 4.527 -0.000 0.000 0.309 374 F C -1.263 174.472 175.800 -0.110 0.000 1.129 374 F CA -1.572 56.274 58.000 -0.256 0.000 0.948 374 F CB 1.163 39.648 39.000 -0.857 0.000 1.315 374 F HN 0.521 nan 8.300 nan 0.000 0.447 375 A N 2.192 125.092 122.820 0.133 0.000 2.320 375 A HA 0.859 5.179 4.320 -0.000 0.000 0.334 375 A C -0.977 176.690 177.584 0.138 0.000 1.147 375 A CA -0.915 51.155 52.037 0.055 0.000 0.820 375 A CB 0.909 19.904 19.000 -0.008 0.000 1.218 375 A HN 0.763 nan 8.150 nan 0.000 0.482 376 I N 1.658 122.251 120.570 0.038 0.000 2.377 376 I HA 0.466 4.636 4.170 -0.000 0.000 0.293 376 I C 0.109 176.161 176.117 -0.109 0.000 0.987 376 I CA -0.375 60.862 61.300 -0.105 0.000 1.185 376 I CB 1.432 39.376 38.000 -0.093 0.000 1.341 376 I HN 0.704 nan 8.210 nan 0.000 0.455 377 R N 4.755 125.157 120.500 -0.164 0.000 2.837 377 R HA 0.584 4.924 4.340 -0.000 0.000 0.271 377 R C -1.163 175.064 176.300 -0.121 0.000 0.993 377 R CA -1.006 55.033 56.100 -0.101 0.000 0.931 377 R CB 2.372 32.639 30.300 -0.054 0.000 1.206 377 R HN 0.529 nan 8.270 nan 0.000 0.474 378 E N 0.618 120.777 120.200 -0.068 0.000 2.207 378 E HA 0.248 4.598 4.350 -0.000 0.000 0.250 378 E C -0.190 176.388 176.600 -0.037 0.000 0.890 378 E CA -0.372 55.992 56.400 -0.059 0.000 0.749 378 E CB 1.686 31.378 29.700 -0.014 0.000 1.193 378 E HN 0.929 nan 8.360 nan 0.000 0.423 379 G N 2.325 111.104 108.800 -0.035 0.000 2.295 379 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.287 379 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.287 379 G C 0.897 175.790 174.900 -0.011 0.000 1.055 379 G CA 0.474 45.563 45.100 -0.017 0.000 0.922 379 G HN 1.088 nan 8.290 nan 0.000 0.503 380 G N -1.112 107.682 108.800 -0.010 0.000 2.234 380 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.260 380 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.260 380 G C 0.520 175.397 174.900 -0.039 0.000 0.987 380 G CA 1.228 46.320 45.100 -0.013 0.000 0.625 380 G HN 1.484 nan 8.290 nan 0.000 0.532 381 R N 1.242 121.722 120.500 -0.033 0.000 2.265 381 R HA 0.523 4.862 4.340 -0.000 0.000 0.319 381 R C -0.228 176.049 176.300 -0.039 0.000 1.006 381 R CA -0.090 55.989 56.100 -0.034 0.000 0.880 381 R CB 0.478 30.765 30.300 -0.020 0.000 1.077 381 R HN 0.083 nan 8.270 nan 0.000 0.454 382 T N 4.036 118.562 114.554 -0.047 0.000 2.888 382 T HA 0.100 4.449 4.350 -0.000 0.000 0.301 382 T C 1.011 175.703 174.700 -0.014 0.000 1.001 382 T CA -0.223 61.851 62.100 -0.042 0.000 1.147 382 T CB 1.031 69.868 68.868 -0.052 0.000 0.931 382 T HN 0.604 nan 8.240 nan 0.000 0.541 383 V N 0.437 120.347 119.914 -0.008 0.000 3.398 383 V HA 0.684 4.804 4.120 -0.000 0.000 0.298 383 V C 0.551 176.649 176.094 0.006 0.000 1.496 383 V CA 0.266 62.573 62.300 0.013 0.000 1.044 383 V CB 0.088 31.935 31.823 0.040 0.000 0.880 383 V HN 0.935 nan 8.190 nan 0.000 0.443 384 G N -0.561 108.242 108.800 0.005 0.000 2.646 384 G HA2 0.795 4.755 3.960 -0.000 0.000 0.291 384 G HA3 0.795 4.755 3.960 -0.000 0.000 0.291 384 G C -1.481 173.424 174.900 0.009 0.000 1.445 384 G CA -0.125 44.983 45.100 0.013 0.000 0.814 384 G HN 0.980 nan 8.290 nan 0.000 0.495 385 A N -0.771 122.057 122.820 0.013 0.000 2.414 385 A HA 1.020 5.340 4.320 -0.000 0.000 0.306 385 A C 0.109 177.540 177.584 -0.255 0.000 1.054 385 A CA -0.006 51.968 52.037 -0.105 0.000 0.724 385 A CB 1.979 20.965 19.000 -0.023 0.000 1.267 385 A HN 2.120 nan 8.150 nan 0.000 0.418 386 G N -1.012 107.346 108.800 -0.736 0.000 2.708 386 G HA2 0.709 4.669 3.960 -0.000 0.000 0.289 386 G HA3 0.709 4.669 3.960 -0.000 0.000 0.289 386 G C -1.697 172.638 174.900 -0.941 0.000 1.416 386 G CA -0.177 44.345 45.100 -0.963 0.000 0.829 386 G HN 1.863 nan 8.290 nan 0.000 0.480 387 V N 0.038 119.752 119.914 -0.333 0.000 2.808 387 V HA 0.592 4.712 4.120 -0.000 0.000 0.308 387 V C -0.659 175.593 176.094 0.264 0.000 1.099 387 V CA -0.678 61.619 62.300 -0.005 0.000 0.920 387 V CB 1.861 33.682 31.823 -0.004 0.000 1.014 387 V HN 0.738 nan 8.190 nan 0.000 0.425 388 V N 7.200 127.286 119.914 0.287 0.000 2.479 388 V HA 0.350 4.470 4.120 -0.000 0.000 0.281 388 V C 1.350 177.537 176.094 0.155 0.000 1.031 388 V CA 0.994 63.418 62.300 0.207 0.000 1.038 388 V CB 0.603 32.404 31.823 -0.038 0.000 0.981 388 V HN 1.167 nan 8.190 nan 0.000 0.478 389 A N 5.047 127.983 122.820 0.193 0.000 1.956 389 A HA 0.245 4.564 4.320 -0.000 0.000 0.212 389 A C 0.974 178.609 177.584 0.084 0.000 1.188 389 A CA 0.551 52.663 52.037 0.124 0.000 0.675 389 A CB 0.260 19.340 19.000 0.134 0.000 0.845 389 A HN 0.656 nan 8.150 nan 0.000 0.455 390 K N 0.243 120.706 120.400 0.104 0.000 2.589 390 K HA 0.421 4.741 4.320 -0.000 0.000 0.253 390 K C -1.212 175.414 176.600 0.042 0.000 0.974 390 K CA -0.479 55.836 56.287 0.047 0.000 0.835 390 K CB 1.964 34.486 32.500 0.038 0.000 1.272 390 K HN 0.166 nan 8.250 nan 0.000 0.444 391 V N 3.031 122.908 119.914 -0.062 0.000 2.614 391 V HA 0.252 4.372 4.120 -0.000 0.000 0.291 391 V C 0.872 176.873 176.094 -0.155 0.000 1.049 391 V CA -0.278 61.911 62.300 -0.184 0.000 1.038 391 V CB 0.874 32.366 31.823 -0.552 0.000 0.980 391 V HN 0.826 nan 8.190 nan 0.000 0.481 392 L N 3.067 124.223 121.223 -0.113 0.000 2.500 392 L HA 0.665 5.005 4.340 -0.000 0.000 0.219 392 L C 1.136 177.975 176.870 -0.051 0.000 1.057 392 L CA 0.842 55.642 54.840 -0.067 0.000 0.854 392 L CB 0.425 42.461 42.059 -0.039 0.000 1.078 392 L HN 1.083 nan 8.230 nan 0.000 0.480 393 G N 0.000 108.781 108.800 -0.032 0.000 5.446 393 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 393 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 393 G CA 0.000 45.165 45.100 0.108 0.000 0.502 393 G HN 0.000 nan 8.290 nan 0.000 0.925