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 2cxx_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATIIFAGRSN VGKSTLIYRL TGKKVRXXXX XXXXRKIIEI EWKNHKIIDX DATA SEQUENCE PGFGFXXGLP KEVQERIKDE IVHFIEDNAK NIDVAVLVVD GKAAPEIIKR DATA SEQUENCE WEKRGEIPID VEFYQFLREL DIPTIVAVNK LDKIKNVQEV INFLAEKFEV DATA SEQUENCE PLSEIDKVFI PISAKFGDNI ERLKNRIFEV IRER 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.712 177.584 0.214 0.000 1.274 2 A CA 0.000 52.179 52.037 0.236 0.000 0.836 2 A CB 0.000 19.041 19.000 0.069 0.000 0.831 3 T N 1.265 115.901 114.554 0.136 0.000 2.779 3 T HA 0.638 4.987 4.350 -0.001 0.000 0.280 3 T C -0.508 174.270 174.700 0.129 0.000 0.987 3 T CA 0.085 62.277 62.100 0.153 0.000 0.966 3 T CB 0.218 69.165 68.868 0.131 0.000 0.933 3 T HN 0.436 nan 8.240 nan 0.000 0.442 4 I N 4.998 125.675 120.570 0.178 0.000 2.406 4 I HA 0.527 4.696 4.170 -0.001 0.000 0.290 4 I C 0.040 176.261 176.117 0.174 0.000 0.999 4 I CA -1.078 60.306 61.300 0.139 0.000 1.124 4 I CB 1.549 39.686 38.000 0.228 0.000 1.289 4 I HN 0.578 nan 8.210 nan 0.000 0.441 5 I N 1.647 122.273 120.570 0.094 0.000 2.607 5 I HA 0.632 4.802 4.170 -0.001 0.000 0.305 5 I C -1.419 174.738 176.117 0.068 0.000 0.995 5 I CA -0.505 60.897 61.300 0.171 0.000 1.148 5 I CB 1.786 39.903 38.000 0.195 0.000 1.323 5 I HN 0.237 nan 8.210 nan 0.000 0.461 6 F N 3.100 123.066 119.950 0.027 0.000 2.520 6 F HA 0.852 5.379 4.527 -0.001 0.000 0.322 6 F C 0.244 176.013 175.800 -0.052 0.000 1.103 6 F CA -0.361 57.635 58.000 -0.007 0.000 0.926 6 F CB 2.140 41.105 39.000 -0.059 0.000 1.154 6 F HN 0.790 nan 8.300 nan 0.000 0.453 7 A N 1.567 124.447 122.820 0.099 0.000 2.594 7 A HA 0.987 5.307 4.320 -0.001 0.000 0.291 7 A C -0.689 176.812 177.584 -0.139 0.000 1.105 7 A CA -0.252 51.687 52.037 -0.164 0.000 0.694 7 A CB 1.846 20.746 19.000 -0.167 0.000 1.291 7 A HN 1.304 nan 8.150 nan 0.000 0.410 8 G N -0.124 108.436 108.800 -0.399 0.000 2.338 8 G HA2 0.497 4.457 3.960 -0.001 0.000 0.295 8 G HA3 0.497 4.457 3.960 -0.001 0.000 0.295 8 G C -1.197 173.625 174.900 -0.131 0.000 1.461 8 G CA -1.042 44.000 45.100 -0.097 0.000 0.817 8 G HN 0.801 nan 8.290 nan 0.000 0.556 9 R N -0.042 120.514 120.500 0.093 0.000 2.738 9 R HA 0.476 4.816 4.340 -0.001 0.000 0.268 9 R C 1.037 177.332 176.300 -0.009 0.000 1.062 9 R CA 0.117 56.272 56.100 0.092 0.000 1.158 9 R CB 0.698 31.053 30.300 0.090 0.000 1.046 9 R HN 0.501 nan 8.270 nan 0.000 0.493 10 S N 1.019 116.711 115.700 -0.013 0.000 2.560 10 S HA -0.047 4.422 4.470 -0.001 0.000 0.284 10 S C 0.683 175.274 174.600 -0.016 0.000 1.327 10 S CA 0.372 58.545 58.200 -0.046 0.000 1.055 10 S CB 0.097 63.260 63.200 -0.062 0.000 0.868 10 S HN 0.797 nan 8.310 nan 0.000 0.506 11 N N 1.072 119.753 118.700 -0.031 0.000 2.878 11 N HA -0.177 4.563 4.740 -0.001 0.000 0.247 11 N C 0.496 176.008 175.510 0.004 0.000 1.021 11 N CA 1.280 54.322 53.050 -0.013 0.000 0.873 11 N CB -1.855 36.636 38.487 0.008 0.000 1.128 11 N HN 0.703 nan 8.380 nan 0.000 0.571 12 V N -3.628 116.290 119.914 0.006 0.000 3.306 12 V HA 0.546 4.666 4.120 -0.001 0.000 0.264 12 V C 1.704 177.810 176.094 0.021 0.000 1.149 12 V CA 1.241 63.558 62.300 0.028 0.000 1.143 12 V CB -0.012 31.840 31.823 0.049 0.000 0.767 12 V HN 0.796 nan 8.190 nan 0.000 0.476 13 G N 0.622 109.421 108.800 -0.003 0.000 2.143 13 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.175 13 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.175 13 G C 0.709 175.598 174.900 -0.018 0.000 1.004 13 G CA 0.415 45.508 45.100 -0.011 0.000 0.671 13 G HN 0.579 nan 8.290 nan 0.000 0.512 14 K N 1.106 121.491 120.400 -0.026 0.000 2.057 14 K HA -0.082 4.237 4.320 -0.001 0.000 0.207 14 K C 2.830 179.365 176.600 -0.109 0.000 1.049 14 K CA 2.313 58.578 56.287 -0.035 0.000 0.931 14 K CB -0.239 32.237 32.500 -0.040 0.000 0.714 14 K HN 0.627 nan 8.250 nan 0.000 0.440 15 S N -0.486 115.147 115.700 -0.113 0.000 2.383 15 S HA -0.105 4.364 4.470 -0.001 0.000 0.227 15 S C 1.939 176.482 174.600 -0.094 0.000 1.026 15 S CA 1.556 59.676 58.200 -0.133 0.000 0.981 15 S CB -0.620 62.505 63.200 -0.126 0.000 0.818 15 S HN 0.306 nan 8.310 nan 0.000 0.472 16 T N 2.981 117.496 114.554 -0.064 0.000 2.708 16 T HA 0.022 4.372 4.350 -0.001 0.000 0.266 16 T C 1.687 176.382 174.700 -0.009 0.000 1.037 16 T CA 1.363 63.455 62.100 -0.013 0.000 1.146 16 T CB -0.629 68.220 68.868 -0.031 0.000 0.865 16 T HN 0.317 nan 8.240 nan 0.000 0.435 17 L N 1.097 122.290 121.223 -0.050 0.000 2.042 17 L HA 0.006 4.345 4.340 -0.001 0.000 0.210 17 L C 2.135 178.894 176.870 -0.186 0.000 1.076 17 L CA 1.561 56.362 54.840 -0.064 0.000 0.749 17 L CB -0.645 41.418 42.059 0.006 0.000 0.893 17 L HN 0.276 nan 8.230 nan 0.000 0.432 18 I N -1.727 118.655 120.570 -0.314 0.000 2.226 18 I HA -0.323 3.846 4.170 -0.001 0.000 0.245 18 I C 2.385 178.319 176.117 -0.304 0.000 1.100 18 I CA 1.519 62.509 61.300 -0.516 0.000 1.374 18 I CB -0.503 37.139 38.000 -0.597 0.000 1.057 18 I HN 0.356 nan 8.210 nan 0.000 0.413 19 Y N 2.081 122.224 120.300 -0.263 0.000 2.128 19 Y HA -0.244 4.306 4.550 -0.001 0.000 0.284 19 Y C 2.613 178.424 175.900 -0.150 0.000 1.154 19 Y CA 1.561 59.550 58.100 -0.184 0.000 1.149 19 Y CB -0.210 38.167 38.460 -0.139 0.000 0.976 19 Y HN -0.020 nan 8.280 nan 0.000 0.505 20 R N 0.213 120.575 120.500 -0.229 0.000 2.152 20 R HA -0.091 4.248 4.340 -0.001 0.000 0.232 20 R C 2.248 178.416 176.300 -0.221 0.000 1.117 20 R CA 1.310 57.261 56.100 -0.249 0.000 0.981 20 R CB -0.946 29.293 30.300 -0.101 0.000 0.870 20 R HN 0.450 nan 8.270 nan 0.000 0.451 21 L N -0.286 120.785 121.223 -0.254 0.000 2.249 21 L HA -0.017 4.323 4.340 -0.001 0.000 0.207 21 L C 2.001 178.736 176.870 -0.226 0.000 1.090 21 L CA 1.522 56.220 54.840 -0.237 0.000 0.802 21 L CB -0.107 41.665 42.059 -0.479 0.000 0.947 21 L HN 0.249 nan 8.230 nan 0.000 0.453 22 T N -5.508 108.824 114.554 -0.370 0.000 2.975 22 T HA 0.258 4.607 4.350 -0.001 0.000 0.261 22 T C 1.398 176.027 174.700 -0.118 0.000 0.984 22 T CA 0.496 62.446 62.100 -0.250 0.000 0.911 22 T CB 0.970 69.558 68.868 -0.467 0.000 1.127 22 T HN 0.311 nan 8.240 nan 0.000 0.514 23 G N 1.703 110.334 108.800 -0.283 0.000 2.162 23 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.260 23 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.260 23 G C -0.134 174.781 174.900 0.026 0.000 0.976 23 G CA 0.408 45.351 45.100 -0.261 0.000 0.655 23 G HN 0.701 nan 8.290 nan 0.000 0.533 24 K N 0.333 120.763 120.400 0.051 0.000 2.221 24 K HA 0.483 4.803 4.320 -0.001 0.000 0.258 24 K C -0.137 176.554 176.600 0.151 0.000 0.944 24 K CA -0.717 55.630 56.287 0.100 0.000 0.823 24 K CB 1.480 33.982 32.500 0.004 0.000 1.113 24 K HN 0.136 nan 8.250 nan 0.000 0.431 25 K N 2.269 122.717 120.400 0.080 0.000 2.263 25 K HA 0.317 4.636 4.320 -0.001 0.000 0.272 25 K C -0.691 175.868 176.600 -0.068 0.000 1.033 25 K CA -0.681 55.584 56.287 -0.038 0.000 0.884 25 K CB 1.479 33.881 32.500 -0.163 0.000 1.107 25 K HN 0.185 nan 8.250 nan 0.000 0.460 26 V N 4.911 124.769 119.914 -0.094 0.000 2.435 26 V HA 0.516 4.636 4.120 -0.001 0.000 0.290 26 V C 0.106 176.133 176.094 -0.112 0.000 1.030 26 V CA -0.714 61.524 62.300 -0.104 0.000 0.881 26 V CB 0.967 32.711 31.823 -0.133 0.000 0.983 26 V HN 0.817 nan 8.190 nan 0.000 0.445 37 K N 1.156 121.505 120.400 -0.083 0.000 2.267 37 K HA 0.530 4.850 4.320 -0.001 0.000 0.246 37 K C -0.286 176.238 176.600 -0.127 0.000 0.954 37 K CA -0.771 55.462 56.287 -0.089 0.000 0.824 37 K CB 2.206 34.665 32.500 -0.068 0.000 1.167 37 K HN -0.104 nan 8.250 nan 0.000 0.431 38 I N 3.365 123.838 120.570 -0.163 0.000 2.471 38 I HA 0.156 4.326 4.170 -0.001 0.000 0.286 38 I C -0.104 175.910 176.117 -0.172 0.000 1.079 38 I CA -0.047 61.108 61.300 -0.242 0.000 1.398 38 I CB 0.279 38.012 38.000 -0.444 0.000 1.403 38 I HN 0.312 nan 8.210 nan 0.000 0.530 39 I N 6.345 126.830 120.570 -0.141 0.000 2.474 39 I HA 0.333 4.503 4.170 -0.001 0.000 0.294 39 I C -0.090 175.993 176.117 -0.056 0.000 1.005 39 I CA -0.554 60.694 61.300 -0.087 0.000 1.113 39 I CB 2.046 39.995 38.000 -0.085 0.000 1.289 39 I HN 0.598 nan 8.210 nan 0.000 0.436 40 E N 7.022 127.211 120.200 -0.018 0.000 2.195 40 E HA 0.722 5.072 4.350 -0.001 0.000 0.271 40 E C -1.388 175.229 176.600 0.028 0.000 0.923 40 E CA -0.685 55.730 56.400 0.025 0.000 0.790 40 E CB 2.250 31.984 29.700 0.056 0.000 1.155 40 E HN 0.582 nan 8.360 nan 0.000 0.402 41 I N -0.536 120.064 120.570 0.050 0.000 2.994 41 I HA 0.527 4.696 4.170 -0.001 0.000 0.306 41 I C -0.738 175.451 176.117 0.120 0.000 1.195 41 I CA -0.981 60.353 61.300 0.057 0.000 1.001 41 I CB 2.173 40.182 38.000 0.015 0.000 1.244 41 I HN 0.331 nan 8.210 nan 0.000 0.437 42 E N 2.228 122.506 120.200 0.131 0.000 2.277 42 E HA 0.286 4.636 4.350 -0.001 0.000 0.274 42 E C -1.994 174.784 176.600 0.297 0.000 1.022 42 E CA -0.323 56.186 56.400 0.181 0.000 0.853 42 E CB 2.394 32.165 29.700 0.119 0.000 1.086 42 E HN 0.676 nan 8.360 nan 0.000 0.397 43 W N 4.125 125.481 121.300 0.093 0.000 2.957 43 W HA 0.195 4.855 4.660 -0.000 0.000 0.327 43 W C -0.250 176.341 176.519 0.119 0.000 1.039 43 W CA -0.571 56.845 57.345 0.118 0.000 1.257 43 W CB 0.193 29.756 29.460 0.172 0.000 1.238 43 W HN 0.582 nan 8.180 nan 0.000 0.406 44 K N 1.891 122.195 120.400 -0.159 0.000 1.941 44 K HA -0.315 4.005 4.320 -0.001 0.000 0.187 44 K C 0.490 176.912 176.600 -0.297 0.000 1.490 44 K CA 1.768 57.847 56.287 -0.347 0.000 0.446 44 K CB -1.024 31.080 32.500 -0.659 0.000 0.688 44 K HN 0.517 nan 8.250 nan 0.000 0.803 45 N N 1.905 120.280 118.700 -0.540 0.000 2.313 45 N HA 0.052 4.792 4.740 -0.001 0.000 0.207 45 N C -0.258 174.961 175.510 -0.485 0.000 1.141 45 N CA 0.493 53.255 53.050 -0.480 0.000 0.830 45 N CB -0.033 38.158 38.487 -0.493 0.000 1.008 45 N HN 0.264 nan 8.380 nan 0.000 0.481 46 H N 0.319 119.396 119.070 0.011 0.000 2.713 46 H HA 0.396 4.952 4.556 -0.000 0.000 0.340 46 H C -0.142 175.294 175.328 0.180 0.000 1.271 46 H CA -0.396 55.718 56.048 0.110 0.000 1.306 46 H CB 1.725 31.593 29.762 0.176 0.000 1.839 46 H HN -0.165 nan 8.280 nan 0.000 0.627 47 K N 1.185 121.793 120.400 0.347 0.000 2.345 47 K HA 0.452 4.772 4.320 -0.001 0.000 0.255 47 K C -1.050 175.732 176.600 0.302 0.000 0.934 47 K CA -0.458 55.989 56.287 0.268 0.000 0.801 47 K CB 1.094 33.712 32.500 0.196 0.000 1.137 47 K HN 0.420 nan 8.250 nan 0.000 0.424 48 I N 5.855 126.589 120.570 0.274 0.000 2.377 48 I HA 0.340 4.509 4.170 -0.001 0.000 0.293 48 I C -0.431 175.792 176.117 0.177 0.000 0.987 48 I CA -0.868 60.591 61.300 0.265 0.000 1.185 48 I CB 1.486 39.598 38.000 0.187 0.000 1.341 48 I HN 0.494 nan 8.210 nan 0.000 0.455 49 I N 5.315 126.005 120.570 0.199 0.000 2.382 49 I HA 0.291 4.461 4.170 -0.001 0.000 0.286 49 I C -0.474 175.702 176.117 0.097 0.000 1.002 49 I CA -0.458 60.913 61.300 0.118 0.000 1.135 49 I CB 1.543 39.639 38.000 0.160 0.000 1.288 49 I HN 0.505 nan 8.210 nan 0.000 0.448 53 G N 0.581 109.199 108.800 -0.302 0.000 2.432 53 G HA2 0.434 4.393 3.960 -0.001 0.000 0.239 53 G HA3 0.434 4.393 3.960 -0.001 0.000 0.239 53 G C -0.289 174.449 174.900 -0.270 0.000 1.291 53 G CA -0.095 44.802 45.100 -0.339 0.000 0.863 53 G HN 0.199 nan 8.290 nan 0.000 0.560 54 F N 1.013 120.877 119.950 -0.143 0.000 2.378 54 F HA 0.586 5.112 4.527 -0.001 0.000 0.319 54 F C 1.273 177.034 175.800 -0.066 0.000 1.155 54 F CA 0.398 58.318 58.000 -0.132 0.000 1.157 54 F CB 0.607 39.495 39.000 -0.186 0.000 1.252 54 F HN 1.052 nan 8.300 nan 0.000 0.550 55 G N 0.626 109.556 108.800 0.218 0.000 2.741 55 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.222 55 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.222 55 G C -0.583 174.423 174.900 0.177 0.000 1.364 55 G CA -0.393 44.823 45.100 0.194 0.000 0.866 55 G HN 0.809 nan 8.290 nan 0.000 0.555 60 L N 3.168 124.335 121.223 -0.093 0.000 2.264 60 L HA 0.694 5.034 4.340 -0.001 0.000 0.287 60 L C -2.266 174.599 176.870 -0.008 0.000 1.039 60 L CA -2.036 52.764 54.840 -0.067 0.000 0.829 60 L CB 0.699 42.688 42.059 -0.115 0.000 1.211 60 L HN -0.187 nan 8.230 nan 0.000 0.427 61 P HA 0.024 nan 4.420 nan 0.000 0.267 61 P C 0.335 177.669 177.300 0.056 0.000 1.200 61 P CA -0.094 63.031 63.100 0.042 0.000 0.772 61 P CB 0.591 32.307 31.700 0.027 0.000 0.855 62 K N 2.146 122.593 120.400 0.079 0.000 2.113 62 K HA -0.259 4.061 4.320 -0.001 0.000 0.208 62 K C 1.128 177.763 176.600 0.058 0.000 1.047 62 K CA 1.817 58.155 56.287 0.085 0.000 0.928 62 K CB -0.015 32.531 32.500 0.077 0.000 0.716 62 K HN 0.322 nan 8.250 nan 0.000 0.446 63 E N 0.312 120.538 120.200 0.043 0.000 2.106 63 E HA -0.123 4.227 4.350 -0.001 0.000 0.192 63 E C 1.953 178.571 176.600 0.030 0.000 0.984 63 E CA 1.221 57.641 56.400 0.033 0.000 0.806 63 E CB -0.087 29.629 29.700 0.027 0.000 0.750 63 E HN 0.123 nan 8.360 nan 0.000 0.458 64 V N 0.880 120.810 119.914 0.026 0.000 2.379 64 V HA -0.259 3.861 4.120 -0.001 0.000 0.245 64 V C 2.480 178.586 176.094 0.019 0.000 1.044 64 V CA 1.905 64.215 62.300 0.017 0.000 1.036 64 V CB -0.585 31.241 31.823 0.006 0.000 0.664 64 V HN 0.290 nan 8.190 nan 0.000 0.453 65 Q N 0.336 120.153 119.800 0.028 0.000 2.077 65 Q HA -0.293 4.046 4.340 -0.001 0.000 0.206 65 Q C 2.243 178.269 176.000 0.044 0.000 0.989 65 Q CA 2.348 58.174 55.803 0.039 0.000 0.853 65 Q CB -0.134 28.644 28.738 0.067 0.000 0.907 65 Q HN 0.734 nan 8.270 nan 0.000 0.418 66 E N -0.018 120.208 120.200 0.043 0.000 2.077 66 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 66 E C 2.162 178.776 176.600 0.025 0.000 0.989 66 E CA 0.990 57.410 56.400 0.034 0.000 0.800 66 E CB -0.172 29.548 29.700 0.033 0.000 0.746 66 E HN 0.280 nan 8.360 nan 0.000 0.452 67 R N 0.957 121.474 120.500 0.028 0.000 2.075 67 R HA -0.130 4.210 4.340 -0.001 0.000 0.232 67 R C 2.235 178.552 176.300 0.028 0.000 1.126 67 R CA 1.148 57.266 56.100 0.031 0.000 0.963 67 R CB -0.200 30.118 30.300 0.031 0.000 0.858 67 R HN 0.158 nan 8.270 nan 0.000 0.435 68 I N 1.095 121.678 120.570 0.022 0.000 2.315 68 I HA -0.261 3.908 4.170 -0.001 0.000 0.248 68 I C 2.608 178.744 176.117 0.030 0.000 1.117 68 I CA 1.252 62.563 61.300 0.017 0.000 1.404 68 I CB -0.246 37.755 38.000 0.001 0.000 1.071 68 I HN 0.224 nan 8.210 nan 0.000 0.419 69 K N 1.004 121.426 120.400 0.037 0.000 2.009 69 K HA -0.253 4.067 4.320 -0.001 0.000 0.210 69 K C 1.709 178.276 176.600 -0.054 0.000 1.049 69 K CA 2.105 58.410 56.287 0.030 0.000 0.929 69 K CB -0.064 32.429 32.500 -0.012 0.000 0.714 69 K HN 0.208 nan 8.250 nan 0.000 0.440 70 D N 0.477 120.825 120.400 -0.087 0.000 2.178 70 D HA -0.121 4.519 4.640 -0.001 0.000 0.202 70 D C 1.714 177.891 176.300 -0.205 0.000 0.974 70 D CA 1.047 54.911 54.000 -0.225 0.000 0.841 70 D CB 0.002 40.741 40.800 -0.101 0.000 0.953 70 D HN 0.406 nan 8.370 nan 0.000 0.478 71 E N 0.251 120.451 120.200 0.001 0.000 2.077 71 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 71 E C 2.290 178.965 176.600 0.125 0.000 0.989 71 E CA 0.492 56.953 56.400 0.101 0.000 0.800 71 E CB 0.036 29.786 29.700 0.083 0.000 0.746 71 E HN 0.311 nan 8.360 nan 0.000 0.452 72 I N 0.510 121.130 120.570 0.083 0.000 2.202 72 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 72 I C 2.344 178.608 176.117 0.245 0.000 1.091 72 I CA 0.701 62.101 61.300 0.168 0.000 1.368 72 I CB -0.184 37.920 38.000 0.175 0.000 1.058 72 I HN -0.012 nan 8.210 nan 0.000 0.410 73 V N 0.612 120.544 119.914 0.030 0.000 2.287 73 V HA -0.346 3.774 4.120 -0.001 0.000 0.248 73 V C 2.305 178.473 176.094 0.122 0.000 1.053 73 V CA 2.252 64.487 62.300 -0.109 0.000 1.027 73 V CB -0.995 30.514 31.823 -0.523 0.000 0.646 73 V HN 0.468 nan 8.190 nan 0.000 0.447 74 H N -1.774 117.404 119.070 0.180 0.000 2.357 74 H HA -0.170 4.386 4.556 -0.001 0.000 0.301 74 H C 2.092 177.543 175.328 0.205 0.000 1.082 74 H CA 1.782 57.934 56.048 0.174 0.000 1.342 74 H CB -0.167 29.669 29.762 0.125 0.000 1.389 74 H HN 0.440 nan 8.280 nan 0.000 0.511 75 F N 1.305 121.390 119.950 0.225 0.000 2.095 75 F HA -0.219 4.308 4.527 -0.001 0.000 0.298 75 F C 2.085 177.993 175.800 0.180 0.000 1.104 75 F CA 1.458 59.562 58.000 0.172 0.000 1.232 75 F CB -0.274 38.809 39.000 0.138 0.000 0.987 75 F HN 0.025 nan 8.300 nan 0.000 0.475 76 I N 0.075 120.904 120.570 0.431 0.000 2.252 76 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 76 I C 2.295 178.494 176.117 0.136 0.000 1.102 76 I CA 1.484 62.972 61.300 0.313 0.000 1.385 76 I CB -0.603 37.701 38.000 0.506 0.000 1.064 76 I HN 0.211 nan 8.210 nan 0.000 0.414 77 E N 0.908 121.253 120.200 0.242 0.000 2.038 77 E HA -0.253 4.097 4.350 -0.001 0.000 0.195 77 E C 1.708 178.322 176.600 0.024 0.000 1.000 77 E CA 1.601 58.085 56.400 0.140 0.000 0.803 77 E CB -0.096 29.753 29.700 0.247 0.000 0.750 77 E HN 0.450 nan 8.360 nan 0.000 0.448 78 D N 0.228 120.628 120.400 -0.000 0.000 2.218 78 D HA -0.101 4.539 4.640 -0.001 0.000 0.204 78 D C 1.112 177.322 176.300 -0.151 0.000 0.976 78 D CA 0.839 54.793 54.000 -0.076 0.000 0.853 78 D CB -0.204 40.542 40.800 -0.091 0.000 0.939 78 D HN 0.131 nan 8.370 nan 0.000 0.481 79 N N -0.004 118.557 118.700 -0.231 0.000 2.235 79 N HA 0.161 4.901 4.740 -0.001 0.000 0.209 79 N C 1.327 176.764 175.510 -0.122 0.000 1.122 79 N CA 0.034 52.944 53.050 -0.234 0.000 0.845 79 N CB 0.885 39.112 38.487 -0.433 0.000 1.004 79 N HN 0.014 nan 8.380 nan 0.000 0.499 80 A N 1.644 124.406 122.820 -0.096 0.000 1.948 80 A HA -0.159 4.161 4.320 -0.001 0.000 0.220 80 A C 2.038 179.574 177.584 -0.079 0.000 1.177 80 A CA 1.325 53.306 52.037 -0.094 0.000 0.636 80 A CB -0.066 18.866 19.000 -0.113 0.000 0.815 80 A HN 0.066 nan 8.150 nan 0.000 0.449 81 K N 0.374 120.734 120.400 -0.067 0.000 2.459 81 K HA -0.022 4.297 4.320 -0.001 0.000 0.193 81 K C 0.444 177.021 176.600 -0.037 0.000 1.030 81 K CA 0.886 57.142 56.287 -0.052 0.000 1.026 81 K CB -0.145 32.328 32.500 -0.045 0.000 0.809 81 K HN 0.869 nan 8.250 nan 0.000 0.504 82 N N 0.118 118.796 118.700 -0.037 0.000 2.197 82 N HA 0.086 4.825 4.740 -0.001 0.000 0.228 82 N C -0.021 175.492 175.510 0.006 0.000 1.212 82 N CA -0.198 52.844 53.050 -0.014 0.000 0.883 82 N CB 0.620 39.100 38.487 -0.012 0.000 1.107 82 N HN 0.012 nan 8.380 nan 0.000 0.519 83 I N 1.557 122.124 120.570 -0.005 0.000 2.312 83 I HA 0.148 4.318 4.170 -0.001 0.000 0.290 83 I C 0.405 176.521 176.117 -0.002 0.000 1.008 83 I CA -0.496 60.816 61.300 0.019 0.000 1.226 83 I CB 1.451 39.465 38.000 0.023 0.000 1.371 83 I HN -0.124 nan 8.210 nan 0.000 0.468 84 D N 4.642 125.049 120.400 0.012 0.000 2.213 84 D HA 0.045 4.684 4.640 -0.001 0.000 0.205 84 D C 0.316 176.601 176.300 -0.025 0.000 0.961 84 D CA 1.211 55.207 54.000 -0.006 0.000 0.853 84 D CB 1.131 41.935 40.800 0.007 0.000 0.967 84 D HN 0.263 nan 8.370 nan 0.000 0.496 85 V N -0.470 119.429 119.914 -0.025 0.000 3.077 85 V HA 0.602 4.721 4.120 -0.001 0.000 0.299 85 V C -1.945 174.107 176.094 -0.070 0.000 1.276 85 V CA -0.739 61.528 62.300 -0.055 0.000 0.993 85 V CB 2.109 33.898 31.823 -0.057 0.000 1.076 85 V HN 0.058 nan 8.190 nan 0.000 0.434 86 A N 4.551 127.312 122.820 -0.098 0.000 2.365 86 A HA 0.886 5.206 4.320 -0.001 0.000 0.318 86 A C -1.248 176.232 177.584 -0.173 0.000 1.091 86 A CA -0.567 51.407 52.037 -0.104 0.000 0.763 86 A CB 2.023 20.995 19.000 -0.046 0.000 1.248 86 A HN 1.264 nan 8.150 nan 0.000 0.442 87 V N 3.287 123.013 119.914 -0.313 0.000 2.326 87 V HA 0.314 4.434 4.120 -0.001 0.000 0.281 87 V C -0.626 175.392 176.094 -0.127 0.000 1.015 87 V CA -0.388 61.700 62.300 -0.353 0.000 0.823 87 V CB 0.965 32.259 31.823 -0.880 0.000 1.009 87 V HN 0.778 nan 8.190 nan 0.000 0.436 88 L N 7.778 129.031 121.223 0.049 0.000 2.260 88 L HA 0.554 4.893 4.340 -0.001 0.000 0.289 88 L C -0.176 176.795 176.870 0.168 0.000 1.057 88 L CA 0.294 55.251 54.840 0.195 0.000 0.811 88 L CB 1.317 43.571 42.059 0.324 0.000 1.184 88 L HN 0.407 nan 8.230 nan 0.000 0.429 89 V N 6.322 126.331 119.914 0.158 0.000 2.432 89 V HA 0.526 4.645 4.120 -0.001 0.000 0.275 89 V C 0.155 176.348 176.094 0.164 0.000 1.043 89 V CA -0.312 62.079 62.300 0.151 0.000 0.925 89 V CB 1.206 33.114 31.823 0.141 0.000 0.985 89 V HN 0.687 nan 8.190 nan 0.000 0.466 90 V N 0.968 120.988 119.914 0.177 0.000 2.864 90 V HA 0.659 4.779 4.120 -0.001 0.000 0.314 90 V C -0.543 175.630 176.094 0.131 0.000 1.073 90 V CA -0.853 61.557 62.300 0.183 0.000 0.956 90 V CB 2.174 34.156 31.823 0.265 0.000 1.023 90 V HN 0.732 nan 8.190 nan 0.000 0.435 91 D N 2.610 123.075 120.400 0.109 0.000 2.393 91 D HA 0.348 4.987 4.640 -0.001 0.000 0.232 91 D C 1.316 177.661 176.300 0.075 0.000 1.192 91 D CA 0.611 54.659 54.000 0.080 0.000 0.882 91 D CB 1.267 42.106 40.800 0.066 0.000 1.038 91 D HN 0.869 nan 8.370 nan 0.000 0.499 92 G N 4.016 112.856 108.800 0.068 0.000 2.462 92 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.220 92 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.220 92 G C 1.326 176.239 174.900 0.020 0.000 1.121 92 G CA 0.753 45.880 45.100 0.045 0.000 0.758 92 G HN 0.515 nan 8.290 nan 0.000 0.559 93 K N 0.004 120.419 120.400 0.025 0.000 2.166 93 K HA 0.348 4.668 4.320 -0.001 0.000 0.201 93 K C 2.635 179.239 176.600 0.007 0.000 1.052 93 K CA 0.848 57.139 56.287 0.007 0.000 0.969 93 K CB -0.102 32.407 32.500 0.016 0.000 0.761 93 K HN 0.155 nan 8.250 nan 0.000 0.459 94 A N 0.941 123.777 122.820 0.027 0.000 1.935 94 A HA 0.154 4.474 4.320 -0.001 0.000 0.214 94 A C 2.256 179.860 177.584 0.034 0.000 1.178 94 A CA 1.105 53.161 52.037 0.031 0.000 0.640 94 A CB -0.523 18.504 19.000 0.045 0.000 0.825 94 A HN 0.393 nan 8.150 nan 0.000 0.447 95 A N 0.864 123.715 122.820 0.051 0.000 1.873 95 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 95 A C 0.204 177.849 177.584 0.102 0.000 1.193 95 A CA 2.129 54.215 52.037 0.081 0.000 0.629 95 A CB -1.773 17.303 19.000 0.128 0.000 0.826 95 A HN 0.444 nan 8.150 nan 0.000 0.447 96 P HA -0.120 nan 4.420 nan 0.000 0.217 96 P C 1.186 178.459 177.300 -0.045 0.000 1.150 96 P CA 1.193 64.303 63.100 0.016 0.000 0.832 96 P CB -0.008 31.504 31.700 -0.314 0.000 0.787 97 E N -0.506 119.666 120.200 -0.047 0.000 2.072 97 E HA -0.079 4.271 4.350 -0.001 0.000 0.190 97 E C 2.141 178.784 176.600 0.071 0.000 0.982 97 E CA 0.881 57.273 56.400 -0.012 0.000 0.803 97 E CB -0.826 28.867 29.700 -0.012 0.000 0.755 97 E HN 0.327 nan 8.360 nan 0.000 0.453 98 I N 0.886 121.500 120.570 0.073 0.000 2.226 98 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 98 I C 2.404 178.581 176.117 0.099 0.000 1.100 98 I CA 0.864 62.214 61.300 0.083 0.000 1.374 98 I CB -0.238 37.737 38.000 -0.041 0.000 1.057 98 I HN 0.021 nan 8.210 nan 0.000 0.413 99 I N 0.762 121.400 120.570 0.114 0.000 2.208 99 I HA -0.313 3.857 4.170 -0.001 0.000 0.245 99 I C 2.436 178.715 176.117 0.271 0.000 1.097 99 I CA 1.577 62.992 61.300 0.193 0.000 1.363 99 I CB -0.335 37.848 38.000 0.306 0.000 1.051 99 I HN 0.176 nan 8.210 nan 0.000 0.413 100 K N 0.402 120.953 120.400 0.251 0.000 2.097 100 K HA -0.130 4.190 4.320 -0.001 0.000 0.206 100 K C 2.222 178.941 176.600 0.199 0.000 1.049 100 K CA 1.137 57.551 56.287 0.213 0.000 0.933 100 K CB -0.187 32.384 32.500 0.118 0.000 0.717 100 K HN 0.303 nan 8.250 nan 0.000 0.442 101 R N -0.374 120.262 120.500 0.226 0.000 2.115 101 R HA -0.101 4.238 4.340 -0.001 0.000 0.226 101 R C 1.960 178.416 176.300 0.259 0.000 1.100 101 R CA 1.231 57.461 56.100 0.216 0.000 0.980 101 R CB -0.138 30.297 30.300 0.226 0.000 0.875 101 R HN 0.276 nan 8.270 nan 0.000 0.445 102 W N 1.565 122.899 121.300 0.057 0.000 2.409 102 W HA -0.031 4.629 4.660 -0.001 0.000 0.299 102 W C 1.982 178.531 176.519 0.050 0.000 1.203 102 W CA 0.675 58.050 57.345 0.051 0.000 1.298 102 W CB -0.399 29.098 29.460 0.061 0.000 1.127 102 W HN 0.100 nan 8.180 nan 0.000 0.528 103 E N 0.211 120.589 120.200 0.297 0.000 2.153 103 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 103 E C 1.981 178.653 176.600 0.120 0.000 0.988 103 E CA 1.206 57.716 56.400 0.184 0.000 0.811 103 E CB -0.279 29.521 29.700 0.168 0.000 0.746 103 E HN 0.255 nan 8.360 nan 0.000 0.466 104 K N 1.134 121.601 120.400 0.111 0.000 2.148 104 K HA -0.117 4.203 4.320 -0.001 0.000 0.204 104 K C 1.725 178.342 176.600 0.029 0.000 1.050 104 K CA 0.942 57.267 56.287 0.063 0.000 0.942 104 K CB 0.137 32.670 32.500 0.056 0.000 0.724 104 K HN -0.031 nan 8.250 nan 0.000 0.446 105 R N -0.750 119.756 120.500 0.010 0.000 2.317 105 R HA 0.065 4.404 4.340 -0.001 0.000 0.208 105 R C 0.594 176.880 176.300 -0.023 0.000 0.914 105 R CA 0.533 56.609 56.100 -0.039 0.000 1.060 105 R CB 0.501 30.727 30.300 -0.123 0.000 1.015 105 R HN 0.430 nan 8.270 nan 0.000 0.498 106 G N 1.910 110.723 108.800 0.022 0.000 2.176 106 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.252 106 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.252 106 G C -0.335 174.589 174.900 0.040 0.000 1.024 106 G CA 0.141 45.261 45.100 0.033 0.000 0.755 106 G HN 0.394 nan 8.290 nan 0.000 0.507 107 E N -0.571 119.669 120.200 0.067 0.000 2.212 107 E HA 0.563 4.912 4.350 -0.001 0.000 0.270 107 E C 0.243 177.013 176.600 0.283 0.000 0.956 107 E CA -1.156 55.309 56.400 0.109 0.000 0.825 107 E CB 1.370 31.030 29.700 -0.067 0.000 1.167 107 E HN 0.098 nan 8.360 nan 0.000 0.400 108 I N 3.418 124.165 120.570 0.294 0.000 2.312 108 I HA 0.213 4.382 4.170 -0.001 0.000 0.291 108 I C -2.156 174.143 176.117 0.302 0.000 1.031 108 I CA -2.602 58.843 61.300 0.241 0.000 1.293 108 I CB 0.058 38.141 38.000 0.138 0.000 1.403 108 I HN 0.159 nan 8.210 nan 0.000 0.484 109 P HA 0.189 nan 4.420 nan 0.000 0.267 109 P C 1.284 178.445 177.300 -0.232 0.000 1.200 109 P CA -0.097 62.887 63.100 -0.193 0.000 0.772 109 P CB 1.080 32.706 31.700 -0.123 0.000 0.855 110 I N 1.077 121.377 120.570 -0.450 0.000 2.208 110 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 110 I C 1.487 177.494 176.117 -0.184 0.000 1.097 110 I CA 1.612 62.736 61.300 -0.294 0.000 1.363 110 I CB -0.346 37.461 38.000 -0.321 0.000 1.051 110 I HN 0.376 nan 8.210 nan 0.000 0.413 111 D N 0.324 120.649 120.400 -0.125 0.000 2.117 111 D HA -0.123 4.516 4.640 -0.001 0.000 0.197 111 D C 2.368 178.515 176.300 -0.256 0.000 0.987 111 D CA 1.107 55.083 54.000 -0.039 0.000 0.829 111 D CB -0.216 40.689 40.800 0.175 0.000 0.961 111 D HN 0.140 nan 8.370 nan 0.000 0.460 112 V N 0.976 120.798 119.914 -0.154 0.000 2.270 112 V HA -0.210 3.909 4.120 -0.001 0.000 0.245 112 V C 2.487 178.507 176.094 -0.124 0.000 1.043 112 V CA 1.812 64.010 62.300 -0.171 0.000 1.014 112 V CB -0.424 31.428 31.823 0.048 0.000 0.645 112 V HN 0.204 nan 8.190 nan 0.000 0.447 113 E N -0.440 119.722 120.200 -0.062 0.000 2.058 113 E HA -0.280 4.070 4.350 -0.001 0.000 0.194 113 E C 2.107 178.692 176.600 -0.025 0.000 0.997 113 E CA 1.800 58.180 56.400 -0.034 0.000 0.801 113 E CB -0.233 29.440 29.700 -0.044 0.000 0.746 113 E HN 0.514 nan 8.360 nan 0.000 0.450 114 F N 0.118 119.956 119.950 -0.187 0.000 2.146 114 F HA -0.161 4.365 4.527 -0.001 0.000 0.298 114 F C 2.106 177.893 175.800 -0.021 0.000 1.096 114 F CA 1.583 59.515 58.000 -0.113 0.000 1.275 114 F CB -0.624 38.244 39.000 -0.220 0.000 1.008 114 F HN 0.138 nan 8.300 nan 0.000 0.480 115 Y N 1.160 121.280 120.300 -0.300 0.000 2.165 115 Y HA -0.307 4.243 4.550 -0.001 0.000 0.286 115 Y C 2.437 178.152 175.900 -0.309 0.000 1.155 115 Y CA 2.302 60.163 58.100 -0.398 0.000 1.164 115 Y CB -0.560 37.474 38.460 -0.709 0.000 0.978 115 Y HN 0.195 nan 8.280 nan 0.000 0.513 116 Q N -1.130 118.580 119.800 -0.151 0.000 2.224 116 Q HA -0.170 4.169 4.340 -0.001 0.000 0.203 116 Q C 2.036 177.925 176.000 -0.185 0.000 0.970 116 Q CA 1.507 57.232 55.803 -0.130 0.000 0.865 116 Q CB -0.396 28.343 28.738 0.002 0.000 0.922 116 Q HN 0.630 nan 8.270 nan 0.000 0.445 117 F N 1.030 120.766 119.950 -0.356 0.000 2.146 117 F HA -0.127 4.399 4.527 -0.001 0.000 0.298 117 F C 1.579 177.126 175.800 -0.422 0.000 1.096 117 F CA 1.148 58.940 58.000 -0.347 0.000 1.275 117 F CB -0.137 38.643 39.000 -0.367 0.000 1.008 117 F HN -0.065 nan 8.300 nan 0.000 0.480 118 L N 0.068 120.800 121.223 -0.818 0.000 2.141 118 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 118 L C 2.614 179.099 176.870 -0.642 0.000 1.094 118 L CA 1.408 55.737 54.840 -0.853 0.000 0.763 118 L CB -0.648 40.979 42.059 -0.721 0.000 0.908 118 L HN 0.111 nan 8.230 nan 0.000 0.437 119 R N 0.672 120.815 120.500 -0.595 0.000 2.092 119 R HA -0.157 4.183 4.340 -0.001 0.000 0.231 119 R C 2.073 178.189 176.300 -0.307 0.000 1.119 119 R CA 1.293 57.138 56.100 -0.425 0.000 0.970 119 R CB -0.118 29.964 30.300 -0.363 0.000 0.864 119 R HN 0.342 nan 8.270 nan 0.000 0.440 120 E N 0.005 120.022 120.200 -0.306 0.000 2.209 120 E HA -0.166 4.184 4.350 -0.001 0.000 0.196 120 E C 1.336 177.780 176.600 -0.260 0.000 0.993 120 E CA 1.152 57.416 56.400 -0.227 0.000 0.819 120 E CB -0.023 29.573 29.700 -0.175 0.000 0.745 120 E HN 0.413 nan 8.360 nan 0.000 0.477 121 L N 0.546 121.536 121.223 -0.389 0.000 2.592 121 L HA 0.036 4.375 4.340 -0.001 0.000 0.227 121 L C -0.189 176.533 176.870 -0.247 0.000 1.127 121 L CA -0.132 54.508 54.840 -0.335 0.000 0.884 121 L CB -0.018 41.762 42.059 -0.464 0.000 1.065 121 L HN -0.019 nan 8.230 nan 0.000 0.457 122 D N 0.599 120.860 120.400 -0.233 0.000 2.870 122 D HA -0.178 4.461 4.640 -0.001 0.000 0.228 122 D C 0.011 176.208 176.300 -0.172 0.000 1.147 122 D CA 0.940 54.836 54.000 -0.174 0.000 0.757 122 D CB -1.283 39.442 40.800 -0.124 0.000 1.091 122 D HN 0.301 nan 8.370 nan 0.000 0.429 123 I N 0.909 121.344 120.570 -0.224 0.000 2.325 123 I HA 0.187 4.357 4.170 -0.001 0.000 0.291 123 I C -1.880 174.128 176.117 -0.182 0.000 1.019 123 I CA -1.775 59.411 61.300 -0.189 0.000 1.302 123 I CB 0.955 38.828 38.000 -0.212 0.000 1.401 123 I HN -0.341 nan 8.210 nan 0.000 0.485 124 P HA 0.043 nan 4.420 nan 0.000 0.263 124 P C -0.832 176.399 177.300 -0.116 0.000 1.195 124 P CA 0.233 63.271 63.100 -0.104 0.000 0.762 124 P CB 0.399 32.058 31.700 -0.069 0.000 0.799 125 T N 4.567 119.052 114.554 -0.114 0.000 2.824 125 T HA 0.551 4.900 4.350 -0.001 0.000 0.282 125 T C 0.104 174.787 174.700 -0.030 0.000 0.993 125 T CA -0.356 61.690 62.100 -0.090 0.000 0.967 125 T CB 0.648 69.412 68.868 -0.173 0.000 0.960 125 T HN 0.154 nan 8.240 nan 0.000 0.441 126 I N 2.721 123.259 120.570 -0.054 0.000 2.377 126 I HA 0.420 4.589 4.170 -0.001 0.000 0.293 126 I C -0.381 175.706 176.117 -0.050 0.000 0.987 126 I CA -1.081 60.177 61.300 -0.070 0.000 1.185 126 I CB 1.817 39.767 38.000 -0.083 0.000 1.341 126 I HN 0.257 nan 8.210 nan 0.000 0.455 127 V N 6.008 125.861 119.914 -0.102 0.000 2.364 127 V HA 0.411 4.531 4.120 -0.001 0.000 0.272 127 V C 0.535 176.660 176.094 0.051 0.000 1.036 127 V CA -0.575 61.715 62.300 -0.017 0.000 0.880 127 V CB 1.242 32.968 31.823 -0.163 0.000 0.991 127 V HN 0.826 nan 8.190 nan 0.000 0.460 128 A N 5.560 128.430 122.820 0.084 0.000 2.343 128 A HA 0.574 4.894 4.320 -0.001 0.000 0.305 128 A C -0.149 177.515 177.584 0.133 0.000 1.308 128 A CA -0.314 51.780 52.037 0.094 0.000 0.949 128 A CB 0.287 19.337 19.000 0.084 0.000 1.148 128 A HN 0.670 nan 8.150 nan 0.000 0.545 129 V N 4.759 124.759 119.914 0.143 0.000 2.322 129 V HA 0.084 4.204 4.120 -0.001 0.000 0.258 129 V C 0.524 176.678 176.094 0.101 0.000 1.074 129 V CA -0.431 61.953 62.300 0.139 0.000 0.909 129 V CB -0.164 31.744 31.823 0.142 0.000 1.090 129 V HN 0.913 nan 8.190 nan 0.000 0.486 130 N N 3.514 122.272 118.700 0.097 0.000 2.434 130 N HA 0.303 5.043 4.740 -0.001 0.000 0.266 130 N C 0.299 175.854 175.510 0.074 0.000 1.223 130 N CA -0.390 52.709 53.050 0.081 0.000 0.972 130 N CB 0.447 38.979 38.487 0.076 0.000 1.207 130 N HN 0.573 nan 8.380 nan 0.000 0.525 131 K N 0.251 120.698 120.400 0.078 0.000 3.161 131 K HA -0.180 4.140 4.320 -0.001 0.000 0.270 131 K C 0.739 177.388 176.600 0.082 0.000 1.115 131 K CA 0.430 56.770 56.287 0.088 0.000 0.789 131 K CB -2.010 30.533 32.500 0.072 0.000 1.256 131 K HN 0.611 nan 8.250 nan 0.000 0.492 132 L N 0.898 122.170 121.223 0.081 0.000 2.261 132 L HA -0.176 4.163 4.340 -0.001 0.000 0.216 132 L C 2.041 178.942 176.870 0.051 0.000 1.114 132 L CA 2.223 57.098 54.840 0.059 0.000 0.777 132 L CB -0.241 41.854 42.059 0.059 0.000 0.910 132 L HN 0.379 nan 8.230 nan 0.000 0.440 133 D N -0.299 120.153 120.400 0.086 0.000 2.350 133 D HA -0.226 4.413 4.640 -0.001 0.000 0.216 133 D C 1.305 177.620 176.300 0.025 0.000 0.968 133 D CA 0.909 54.934 54.000 0.043 0.000 0.894 133 D CB -0.062 40.799 40.800 0.102 0.000 0.909 133 D HN 0.506 nan 8.370 nan 0.000 0.520 134 K N -0.072 120.356 120.400 0.045 0.000 2.355 134 K HA 0.277 4.597 4.320 -0.001 0.000 0.198 134 K C 0.598 177.204 176.600 0.010 0.000 1.039 134 K CA -0.179 56.126 56.287 0.030 0.000 1.075 134 K CB 1.206 33.733 32.500 0.045 0.000 0.870 134 K HN 0.118 nan 8.250 nan 0.000 0.540 135 I N 1.905 122.480 120.570 0.008 0.000 2.371 135 I HA 0.043 4.213 4.170 -0.001 0.000 0.290 135 I C 1.038 177.144 176.117 -0.018 0.000 1.028 135 I CA -0.107 61.188 61.300 -0.007 0.000 1.345 135 I CB 1.261 39.258 38.000 -0.005 0.000 1.407 135 I HN 0.005 nan 8.210 nan 0.000 0.501 136 K N 3.246 123.630 120.400 -0.027 0.000 2.116 136 K HA -0.010 4.309 4.320 -0.001 0.000 0.203 136 K C 0.677 177.257 176.600 -0.032 0.000 1.052 136 K CA 0.881 57.150 56.287 -0.029 0.000 0.952 136 K CB 0.093 32.573 32.500 -0.033 0.000 0.729 136 K HN 0.445 nan 8.250 nan 0.000 0.446 137 N N 0.393 119.069 118.700 -0.039 0.000 2.617 137 N HA 0.066 4.806 4.740 -0.001 0.000 0.263 137 N C 0.330 175.813 175.510 -0.045 0.000 1.074 137 N CA -0.050 52.976 53.050 -0.040 0.000 0.841 137 N CB 1.498 39.957 38.487 -0.046 0.000 1.221 137 N HN -0.246 nan 8.380 nan 0.000 0.529 138 V N 2.575 122.468 119.914 -0.036 0.000 2.343 138 V HA -0.195 3.925 4.120 -0.001 0.000 0.247 138 V C 2.281 178.342 176.094 -0.055 0.000 1.051 138 V CA 1.665 63.942 62.300 -0.037 0.000 1.036 138 V CB -0.336 31.475 31.823 -0.020 0.000 0.654 138 V HN 0.588 nan 8.190 nan 0.000 0.451 139 Q N 0.296 120.066 119.800 -0.050 0.000 2.167 139 Q HA -0.212 4.128 4.340 -0.001 0.000 0.202 139 Q C 2.143 178.095 176.000 -0.080 0.000 0.970 139 Q CA 2.014 57.779 55.803 -0.064 0.000 0.855 139 Q CB -0.288 28.423 28.738 -0.046 0.000 0.911 139 Q HN 0.738 nan 8.270 nan 0.000 0.438 140 E N -1.303 118.857 120.200 -0.066 0.000 2.072 140 E HA -0.145 4.205 4.350 -0.001 0.000 0.191 140 E C 1.750 178.307 176.600 -0.071 0.000 0.985 140 E CA 1.303 57.665 56.400 -0.062 0.000 0.801 140 E CB 0.072 29.734 29.700 -0.063 0.000 0.750 140 E HN 0.252 nan 8.360 nan 0.000 0.452 141 V N 1.113 120.974 119.914 -0.089 0.000 2.295 141 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 141 V C 2.335 178.326 176.094 -0.172 0.000 1.049 141 V CA 1.681 63.923 62.300 -0.096 0.000 1.024 141 V CB -0.348 31.425 31.823 -0.083 0.000 0.648 141 V HN 0.348 nan 8.190 nan 0.000 0.447 142 I N 0.360 120.786 120.570 -0.241 0.000 2.226 142 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 142 I C 2.327 178.095 176.117 -0.581 0.000 1.100 142 I CA 1.370 62.372 61.300 -0.497 0.000 1.374 142 I CB -0.469 37.319 38.000 -0.353 0.000 1.057 142 I HN 0.355 nan 8.210 nan 0.000 0.413 143 N N 0.647 119.166 118.700 -0.302 0.000 2.166 143 N HA -0.210 4.530 4.740 -0.001 0.000 0.186 143 N C 1.721 177.108 175.510 -0.204 0.000 1.019 143 N CA 1.311 54.221 53.050 -0.233 0.000 0.856 143 N CB -0.490 37.930 38.487 -0.112 0.000 0.993 143 N HN 0.302 nan 8.380 nan 0.000 0.426 144 F N 1.512 121.292 119.950 -0.284 0.000 2.113 144 F HA 0.019 4.546 4.527 -0.001 0.000 0.297 144 F C 2.023 177.632 175.800 -0.320 0.000 1.103 144 F CA 0.941 58.802 58.000 -0.232 0.000 1.248 144 F CB -0.282 38.614 39.000 -0.173 0.000 0.999 144 F HN -0.085 nan 8.300 nan 0.000 0.475 145 L N 0.025 121.021 121.223 -0.378 0.000 2.083 145 L HA -0.206 4.134 4.340 -0.001 0.000 0.209 145 L C 2.794 179.154 176.870 -0.850 0.000 1.083 145 L CA 1.119 55.493 54.840 -0.776 0.000 0.752 145 L CB -1.240 40.297 42.059 -0.871 0.000 0.899 145 L HN 0.270 nan 8.230 nan 0.000 0.433 146 A N -0.058 122.294 122.820 -0.780 0.000 1.902 146 A HA -0.269 4.050 4.320 -0.001 0.000 0.217 146 A C 2.290 179.765 177.584 -0.181 0.000 1.181 146 A CA 1.920 53.750 52.037 -0.345 0.000 0.623 146 A CB -0.523 18.293 19.000 -0.307 0.000 0.818 146 A HN 0.504 nan 8.150 nan 0.000 0.443 147 E N -0.420 119.622 120.200 -0.265 0.000 2.077 147 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 147 E C 1.660 178.150 176.600 -0.183 0.000 0.989 147 E CA 1.278 57.558 56.400 -0.199 0.000 0.800 147 E CB -0.019 29.540 29.700 -0.235 0.000 0.746 147 E HN 0.344 nan 8.360 nan 0.000 0.452 148 K N -0.122 120.097 120.400 -0.301 0.000 2.167 148 K HA -0.048 4.271 4.320 -0.001 0.000 0.203 148 K C 1.765 178.469 176.600 0.174 0.000 1.052 148 K CA 0.572 56.767 56.287 -0.154 0.000 0.956 148 K CB -0.158 32.152 32.500 -0.317 0.000 0.735 148 K HN 0.214 nan 8.250 nan 0.000 0.451 149 F N 1.358 121.242 119.950 -0.110 0.000 2.710 149 F HA 0.045 4.571 4.527 -0.001 0.000 0.298 149 F C 0.115 175.923 175.800 0.013 0.000 1.137 149 F CA -0.069 57.887 58.000 -0.073 0.000 1.444 149 F CB -0.458 38.343 39.000 -0.331 0.000 1.111 149 F HN 0.128 nan 8.300 nan 0.000 0.580 150 E N -0.399 119.908 120.200 0.179 0.000 2.305 150 E HA -0.133 4.217 4.350 -0.001 0.000 0.242 150 E C -1.042 175.653 176.600 0.158 0.000 1.143 150 E CA -0.139 56.340 56.400 0.131 0.000 0.716 150 E CB -1.701 28.072 29.700 0.122 0.000 1.255 150 E HN -0.023 nan 8.360 nan 0.000 0.391 151 V N 1.654 121.652 119.914 0.140 0.000 2.347 151 V HA 0.355 4.475 4.120 -0.001 0.000 0.280 151 V C -1.267 174.892 176.094 0.108 0.000 1.021 151 V CA -1.403 60.992 62.300 0.159 0.000 0.847 151 V CB 1.193 33.152 31.823 0.227 0.000 0.990 151 V HN 0.126 nan 8.190 nan 0.000 0.444 152 P HA 0.138 nan 4.420 nan 0.000 0.274 152 P C 0.942 178.273 177.300 0.052 0.000 1.246 152 P CA -0.433 62.700 63.100 0.055 0.000 0.795 152 P CB 1.389 33.117 31.700 0.047 0.000 1.006 153 L N 2.371 123.611 121.223 0.029 0.000 2.021 153 L HA -0.267 4.072 4.340 -0.001 0.000 0.215 153 L C 2.565 179.455 176.870 0.034 0.000 1.074 153 L CA 2.952 57.805 54.840 0.022 0.000 0.760 153 L CB -1.491 40.574 42.059 0.010 0.000 0.889 153 L HN 0.540 nan 8.230 nan 0.000 0.433 154 S N -1.978 113.742 115.700 0.033 0.000 2.500 154 S HA -0.148 4.321 4.470 -0.001 0.000 0.239 154 S C 1.551 176.178 174.600 0.045 0.000 0.989 154 S CA 1.272 59.492 58.200 0.034 0.000 0.951 154 S CB -0.494 62.722 63.200 0.027 0.000 0.759 154 S HN 0.677 nan 8.310 nan 0.000 0.523 155 E N 0.255 120.493 120.200 0.063 0.000 2.489 155 E HA 0.309 4.659 4.350 -0.001 0.000 0.204 155 E C 1.488 178.154 176.600 0.110 0.000 1.006 155 E CA -0.048 56.397 56.400 0.075 0.000 0.936 155 E CB -0.031 29.717 29.700 0.081 0.000 1.002 155 E HN 0.514 nan 8.360 nan 0.000 0.488 156 I N 2.029 122.681 120.570 0.137 0.000 2.163 156 I HA -0.292 3.878 4.170 -0.001 0.000 0.243 156 I C 1.608 177.855 176.117 0.217 0.000 1.085 156 I CA 1.239 62.681 61.300 0.236 0.000 1.347 156 I CB -0.189 37.887 38.000 0.126 0.000 1.044 156 I HN 0.053 nan 8.210 nan 0.000 0.408 157 D N 0.893 121.364 120.400 0.117 0.000 2.219 157 D HA -0.127 4.513 4.640 -0.001 0.000 0.205 157 D C 2.090 178.436 176.300 0.077 0.000 0.970 157 D CA 1.017 55.073 54.000 0.093 0.000 0.851 157 D CB -0.120 40.715 40.800 0.058 0.000 0.943 157 D HN 0.387 nan 8.370 nan 0.000 0.488 158 K N 0.169 120.606 120.400 0.063 0.000 2.155 158 K HA -0.008 4.312 4.320 -0.001 0.000 0.203 158 K C 2.022 178.628 176.600 0.011 0.000 1.052 158 K CA 0.411 56.719 56.287 0.034 0.000 0.948 158 K CB 0.436 32.952 32.500 0.028 0.000 0.728 158 K HN -0.008 nan 8.250 nan 0.000 0.448 159 V N 0.258 120.172 119.914 0.000 0.000 2.436 159 V HA 0.004 4.124 4.120 -0.001 0.000 0.240 159 V C 0.516 176.462 176.094 -0.246 0.000 1.040 159 V CA 0.780 62.987 62.300 -0.155 0.000 1.052 159 V CB -0.067 31.578 31.823 -0.298 0.000 0.707 159 V HN 0.033 nan 8.190 nan 0.000 0.469 160 F N 1.549 121.503 119.950 0.007 0.000 2.405 160 F HA 0.542 5.069 4.527 -0.000 0.000 0.355 160 F C -0.114 175.687 175.800 0.002 0.000 1.121 160 F CA -0.401 57.596 58.000 -0.005 0.000 1.112 160 F CB 0.820 39.790 39.000 -0.051 0.000 1.126 160 F HN -0.093 nan 8.300 nan 0.000 0.481 161 I N 5.976 126.638 120.570 0.154 0.000 2.420 161 I HA 0.253 4.422 4.170 -0.001 0.000 0.282 161 I C -2.490 173.688 176.117 0.102 0.000 1.019 161 I CA -2.724 58.636 61.300 0.101 0.000 1.130 161 I CB 1.521 39.554 38.000 0.054 0.000 1.262 161 I HN 0.261 nan 8.210 nan 0.000 0.454 162 P HA 0.427 nan 4.420 nan 0.000 0.276 162 P C -0.674 176.665 177.300 0.066 0.000 1.230 162 P CA 0.010 63.155 63.100 0.076 0.000 0.776 162 P CB 1.413 33.146 31.700 0.054 0.000 0.888 163 I N -1.628 118.984 120.570 0.070 0.000 3.102 163 I HA 0.586 4.755 4.170 -0.001 0.000 0.310 163 I C -0.923 175.242 176.117 0.080 0.000 1.246 163 I CA -1.136 60.205 61.300 0.069 0.000 0.979 163 I CB 2.412 40.450 38.000 0.063 0.000 1.267 163 I HN 0.157 nan 8.210 nan 0.000 0.451 164 S N 2.132 117.887 115.700 0.092 0.000 2.622 164 S HA 0.668 5.137 4.470 -0.001 0.000 0.283 164 S C 0.738 175.386 174.600 0.079 0.000 1.197 164 S CA 0.032 58.305 58.200 0.122 0.000 1.146 164 S CB 1.141 64.471 63.200 0.217 0.000 1.007 164 S HN 0.924 nan 8.310 nan 0.000 0.478 165 A N 4.873 127.717 122.820 0.040 0.000 2.019 165 A HA -0.054 4.266 4.320 -0.001 0.000 0.219 165 A C 2.000 179.551 177.584 -0.053 0.000 1.164 165 A CA 1.716 53.754 52.037 0.002 0.000 0.644 165 A CB -0.388 18.610 19.000 -0.002 0.000 0.805 165 A HN 0.793 nan 8.150 nan 0.000 0.449 166 K N -1.196 119.136 120.400 -0.114 0.000 2.001 166 K HA -0.050 4.269 4.320 -0.001 0.000 0.208 166 K C 1.086 177.366 176.600 -0.533 0.000 1.048 166 K CA 1.776 57.836 56.287 -0.379 0.000 0.932 166 K CB -0.274 31.871 32.500 -0.592 0.000 0.715 166 K HN 0.406 nan 8.250 nan 0.000 0.437 167 F N -0.846 119.118 119.950 0.022 0.000 2.727 167 F HA 0.298 4.825 4.527 -0.001 0.000 0.302 167 F C 1.409 177.221 175.800 0.019 0.000 1.097 167 F CA 0.365 58.377 58.000 0.020 0.000 1.330 167 F CB 1.212 40.222 39.000 0.016 0.000 1.084 167 F HN 0.388 nan 8.300 nan 0.000 0.578 168 G N -0.077 108.794 108.800 0.118 0.000 2.213 168 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.236 168 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.236 168 G C -0.228 174.722 174.900 0.083 0.000 0.991 168 G CA -0.176 44.972 45.100 0.081 0.000 0.629 168 G HN 0.291 nan 8.290 nan 0.000 0.517 169 D N 1.658 122.124 120.400 0.110 0.000 2.581 169 D HA 0.351 4.991 4.640 -0.001 0.000 0.238 169 D C 1.223 177.561 176.300 0.063 0.000 1.145 169 D CA 0.970 55.020 54.000 0.082 0.000 0.866 169 D CB 0.155 41.006 40.800 0.086 0.000 1.151 169 D HN 0.340 nan 8.370 nan 0.000 0.500 170 N N 1.781 120.511 118.700 0.051 0.000 2.753 170 N HA -0.202 4.538 4.740 -0.001 0.000 0.251 170 N C 0.744 176.277 175.510 0.039 0.000 1.097 170 N CA 0.290 53.366 53.050 0.043 0.000 0.786 170 N CB -0.688 37.825 38.487 0.044 0.000 1.137 170 N HN 0.441 nan 8.380 nan 0.000 0.566 171 I N 0.964 121.557 120.570 0.039 0.000 2.226 171 I HA -0.166 4.004 4.170 -0.001 0.000 0.245 171 I C 2.163 178.298 176.117 0.030 0.000 1.100 171 I CA 1.342 62.660 61.300 0.031 0.000 1.374 171 I CB -0.421 37.593 38.000 0.023 0.000 1.057 171 I HN 0.154 nan 8.210 nan 0.000 0.413 172 E N 0.359 120.581 120.200 0.036 0.000 2.106 172 E HA -0.213 4.137 4.350 -0.001 0.000 0.192 172 E C 2.203 178.818 176.600 0.023 0.000 0.984 172 E CA 0.701 57.125 56.400 0.040 0.000 0.806 172 E CB -0.348 29.382 29.700 0.050 0.000 0.750 172 E HN 0.453 nan 8.360 nan 0.000 0.458 173 R N 0.669 121.183 120.500 0.024 0.000 2.081 173 R HA -0.144 4.196 4.340 -0.001 0.000 0.235 173 R C 2.428 178.727 176.300 -0.002 0.000 1.131 173 R CA 1.063 57.174 56.100 0.018 0.000 0.960 173 R CB -0.271 30.044 30.300 0.026 0.000 0.856 173 R HN 0.125 nan 8.270 nan 0.000 0.436 174 L N 1.462 122.684 121.223 -0.001 0.000 2.056 174 L HA -0.118 4.222 4.340 -0.001 0.000 0.207 174 L C 2.248 179.074 176.870 -0.073 0.000 1.078 174 L CA 1.922 56.752 54.840 -0.017 0.000 0.749 174 L CB -0.549 41.516 42.059 0.009 0.000 0.901 174 L HN 0.115 nan 8.230 nan 0.000 0.433 175 K N -0.605 119.746 120.400 -0.082 0.000 2.063 175 K HA -0.215 4.105 4.320 -0.001 0.000 0.208 175 K C 1.872 178.174 176.600 -0.497 0.000 1.048 175 K CA 1.774 57.922 56.287 -0.231 0.000 0.928 175 K CB -0.105 32.353 32.500 -0.070 0.000 0.713 175 K HN 0.416 nan 8.250 nan 0.000 0.442 176 N N 0.626 119.213 118.700 -0.189 0.000 2.188 176 N HA -0.152 4.587 4.740 -0.001 0.000 0.184 176 N C 1.797 177.280 175.510 -0.045 0.000 1.018 176 N CA 0.973 53.983 53.050 -0.067 0.000 0.858 176 N CB -0.238 38.269 38.487 0.034 0.000 0.989 176 N HN 0.163 nan 8.380 nan 0.000 0.426 177 R N 1.220 121.684 120.500 -0.060 0.000 2.075 177 R HA 0.141 4.480 4.340 -0.001 0.000 0.232 177 R C 2.093 178.369 176.300 -0.040 0.000 1.126 177 R CA 0.763 56.847 56.100 -0.027 0.000 0.963 177 R CB -0.579 29.707 30.300 -0.023 0.000 0.858 177 R HN 0.184 nan 8.270 nan 0.000 0.435 178 I N -0.253 120.252 120.570 -0.109 0.000 2.127 178 I HA -0.319 3.850 4.170 -0.001 0.000 0.241 178 I C 1.920 178.063 176.117 0.044 0.000 1.075 178 I CA 1.723 62.975 61.300 -0.078 0.000 1.334 178 I CB -0.366 37.576 38.000 -0.098 0.000 1.040 178 I HN 0.158 nan 8.210 nan 0.000 0.405 179 F N 0.492 120.452 119.950 0.017 0.000 2.171 179 F HA -0.225 4.302 4.527 -0.000 0.000 0.300 179 F C 2.693 178.483 175.800 -0.017 0.000 1.090 179 F CA 0.909 58.895 58.000 -0.024 0.000 1.293 179 F CB -0.288 38.707 39.000 -0.009 0.000 1.013 179 F HN 0.173 nan 8.300 nan 0.000 0.486 180 E N 0.737 121.039 120.200 0.171 0.000 2.072 180 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 180 E C 2.222 178.857 176.600 0.058 0.000 0.985 180 E CA 1.111 57.568 56.400 0.096 0.000 0.801 180 E CB 0.023 29.762 29.700 0.065 0.000 0.750 180 E HN 0.195 nan 8.360 nan 0.000 0.452 181 V N 1.381 121.319 119.914 0.040 0.000 2.427 181 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 181 V C 2.362 178.464 176.094 0.014 0.000 1.051 181 V CA 1.408 63.717 62.300 0.014 0.000 1.048 181 V CB -0.352 31.466 31.823 -0.009 0.000 0.666 181 V HN 0.324 nan 8.190 nan 0.000 0.456 182 I N -0.691 119.895 120.570 0.026 0.000 2.142 182 I HA -0.242 3.928 4.170 -0.001 0.000 0.240 182 I C 2.812 178.943 176.117 0.024 0.000 1.078 182 I CA 1.592 62.898 61.300 0.009 0.000 1.343 182 I CB -0.441 37.544 38.000 -0.025 0.000 1.046 182 I HN 0.177 nan 8.210 nan 0.000 0.405 183 R N 0.661 121.186 120.500 0.041 0.000 2.091 183 R HA -0.203 4.137 4.340 -0.001 0.000 0.238 183 R C 2.171 178.484 176.300 0.021 0.000 1.136 183 R CA 1.613 57.732 56.100 0.032 0.000 0.959 183 R CB -0.249 30.074 30.300 0.040 0.000 0.856 183 R HN 0.439 nan 8.270 nan 0.000 0.437 184 E N -0.213 119.999 120.200 0.021 0.000 2.130 184 E HA -0.163 4.187 4.350 -0.001 0.000 0.196 184 E C 0.520 177.123 176.600 0.005 0.000 0.998 184 E CA 1.040 57.447 56.400 0.012 0.000 0.806 184 E CB 0.166 29.871 29.700 0.009 0.000 0.738 184 E HN 0.155 nan 8.360 nan 0.000 0.459 185 R N 0.000 120.502 120.500 0.003 0.000 2.786 185 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 185 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 185 R CB 0.000 30.296 30.300 -0.008 0.000 0.687 185 R HN 0.000 nan 8.270 nan 0.000 0.535