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 3mel_1_D DATA FIRST_RESID 2 DATA SEQUENCE SRVLLVAGGN PSDWPTIEPA TYDYFVGIDR GCLHLLEADL PLQLAVGDFD DATA SEQUENCE SLSREEYHFV QETTETLIQA PAEKDDTDTQ LALQEALQRF PQAEXTIIGA DATA SEQUENCE TGGRIDHLLA NLWLPFEPRF QGVLRQIRLC DRQNSIQYYA PGSYIVPKEP DATA SEQUENCE DKEYLAYCCL TPVENLTLRR SKYLLTNQDV PYPTSYASNE FIEEAAAFSF DATA SEQUENCE DAGXIAVIQS KDK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.576 174.600 -0.041 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.246 63.200 0.076 0.000 0.593 3 R N 0.911 121.361 120.500 -0.084 0.000 2.599 3 R HA 0.809 5.151 4.340 0.004 0.000 0.295 3 R C -1.310 174.932 176.300 -0.097 0.000 0.963 3 R CA -0.948 55.110 56.100 -0.070 0.000 0.883 3 R CB 2.171 32.414 30.300 -0.094 0.000 1.171 3 R HN 0.536 nan 8.270 nan 0.000 0.450 4 V N 3.676 123.518 119.914 -0.121 0.000 2.680 4 V HA 0.420 4.542 4.120 0.004 0.000 0.309 4 V C -0.831 175.091 176.094 -0.287 0.000 1.052 4 V CA -0.961 61.185 62.300 -0.257 0.000 0.908 4 V CB 2.034 33.676 31.823 -0.302 0.000 1.001 4 V HN 0.518 nan 8.190 nan 0.000 0.431 5 L N 5.502 126.393 121.223 -0.553 0.000 2.305 5 L HA 0.708 5.050 4.340 0.004 0.000 0.284 5 L C -1.110 175.498 176.870 -0.437 0.000 1.013 5 L CA 0.018 54.439 54.840 -0.698 0.000 0.819 5 L CB 1.242 42.538 42.059 -1.272 0.000 1.227 5 L HN 0.519 nan 8.230 nan 0.000 0.417 6 L N 5.961 126.991 121.223 -0.321 0.000 2.317 6 L HA 0.666 5.009 4.340 0.004 0.000 0.281 6 L C -0.631 176.104 176.870 -0.225 0.000 1.024 6 L CA -0.515 54.194 54.840 -0.218 0.000 0.810 6 L CB 1.897 43.862 42.059 -0.156 0.000 1.240 6 L HN 0.294 nan 8.230 nan 0.000 0.427 7 V N 2.268 122.083 119.914 -0.165 0.000 2.376 7 V HA 0.772 4.894 4.120 0.004 0.000 0.287 7 V C 0.453 176.535 176.094 -0.020 0.000 1.015 7 V CA -0.641 61.581 62.300 -0.129 0.000 0.834 7 V CB 1.021 32.769 31.823 -0.125 0.000 1.001 7 V HN 0.935 nan 8.190 nan 0.000 0.428 8 A N 3.795 126.622 122.820 0.011 0.000 2.336 8 A HA 0.728 5.051 4.320 0.004 0.000 0.278 8 A C 1.518 179.171 177.584 0.114 0.000 1.371 8 A CA 0.346 52.398 52.037 0.025 0.000 0.842 8 A CB -0.033 18.964 19.000 -0.005 0.000 1.363 8 A HN 1.040 nan 8.150 nan 0.000 0.517 9 G N -1.250 107.593 108.800 0.073 0.000 3.088 9 G HA2 0.412 4.374 3.960 0.004 0.000 0.217 9 G HA3 0.412 4.374 3.960 0.004 0.000 0.217 9 G C 0.750 175.790 174.900 0.233 0.000 1.159 9 G CA 0.657 45.806 45.100 0.081 0.000 0.760 9 G HN 1.068 nan 8.290 nan 0.000 0.550 10 G N 0.340 109.268 108.800 0.214 0.000 2.732 10 G HA2 0.188 4.150 3.960 0.004 0.000 0.244 10 G HA3 0.188 4.150 3.960 0.004 0.000 0.244 10 G C -0.000 175.000 174.900 0.167 0.000 1.226 10 G CA -0.457 44.749 45.100 0.178 0.000 0.860 10 G HN 0.244 nan 8.290 nan 0.000 0.583 11 N N 0.763 119.473 118.700 0.017 0.000 2.468 11 N HA 0.147 4.889 4.740 0.004 0.000 0.265 11 N C -1.191 174.102 175.510 -0.361 0.000 1.199 11 N CA -1.840 51.103 53.050 -0.179 0.000 0.928 11 N CB 1.338 39.745 38.487 -0.135 0.000 1.059 11 N HN -0.037 nan 8.380 nan 0.000 0.467 12 P HA -0.165 nan 4.420 nan 0.000 0.216 12 P C 1.075 177.900 177.300 -0.791 0.000 1.157 12 P CA 1.550 63.743 63.100 -1.511 0.000 0.880 12 P CB 0.097 30.933 31.700 -1.440 0.000 0.791 13 S N -0.552 114.878 115.700 -0.450 0.000 2.432 13 S HA -0.224 4.248 4.470 0.004 0.000 0.243 13 S C 1.177 175.713 174.600 -0.106 0.000 1.069 13 S CA 1.825 59.892 58.200 -0.221 0.000 1.047 13 S CB -1.005 62.099 63.200 -0.160 0.000 0.854 13 S HN 0.324 nan 8.310 nan 0.000 0.474 14 D N -1.014 119.339 120.400 -0.078 0.000 2.363 14 D HA 0.094 4.736 4.640 0.004 0.000 0.214 14 D C 0.031 176.443 176.300 0.187 0.000 1.093 14 D CA -0.128 53.899 54.000 0.046 0.000 0.837 14 D CB 0.021 40.850 40.800 0.048 0.000 0.948 14 D HN 0.324 nan 8.370 nan 0.000 0.507 15 W N 2.223 123.518 121.300 -0.009 0.000 2.089 15 W HA 0.147 4.809 4.660 0.004 0.000 0.355 15 W C -1.769 174.753 176.519 0.005 0.000 1.305 15 W CA -1.861 55.483 57.345 -0.001 0.000 1.281 15 W CB -0.850 28.611 29.460 0.000 0.000 1.183 15 W HN -0.081 nan 8.180 nan 0.000 0.604 16 P HA 0.137 nan 4.420 nan 0.000 0.277 16 P C -0.319 177.070 177.300 0.147 0.000 1.271 16 P CA -0.275 62.902 63.100 0.129 0.000 0.795 16 P CB 0.275 32.016 31.700 0.067 0.000 1.101 17 T N 1.163 115.780 114.554 0.104 0.000 2.930 17 T HA 0.372 4.724 4.350 0.004 0.000 0.306 17 T C 0.340 175.106 174.700 0.109 0.000 1.045 17 T CA 0.288 62.449 62.100 0.103 0.000 1.134 17 T CB -0.384 68.524 68.868 0.066 0.000 0.961 17 T HN 0.350 nan 8.240 nan 0.000 0.545 18 I N 0.462 121.111 120.570 0.132 0.000 2.722 18 I HA 0.655 4.828 4.170 0.004 0.000 0.295 18 I C -1.438 174.778 176.117 0.165 0.000 1.161 18 I CA -1.039 60.359 61.300 0.164 0.000 1.032 18 I CB 2.539 40.627 38.000 0.147 0.000 1.244 18 I HN 0.399 nan 8.210 nan 0.000 0.421 19 E N 8.003 128.302 120.200 0.164 0.000 2.129 19 E HA 0.436 4.788 4.350 0.004 0.000 0.268 19 E C -2.029 174.698 176.600 0.210 0.000 0.900 19 E CA -1.680 54.794 56.400 0.123 0.000 0.755 19 E CB 1.796 31.513 29.700 0.029 0.000 1.117 19 E HN 0.432 nan 8.360 nan 0.000 0.410 20 P HA -0.370 nan 4.420 nan 0.000 0.212 20 P C 1.102 178.576 177.300 0.288 0.000 1.174 20 P CA 2.232 65.579 63.100 0.410 0.000 0.934 20 P CB 0.076 31.894 31.700 0.197 0.000 0.791 21 A N -0.712 122.188 122.820 0.133 0.000 1.888 21 A HA -0.397 3.925 4.320 0.004 0.000 0.249 21 A C 2.379 179.944 177.584 -0.032 0.000 2.120 21 A CA 4.027 56.092 52.037 0.047 0.000 0.772 21 A CB -2.366 16.640 19.000 0.010 0.000 0.844 21 A HN 0.452 nan 8.150 nan 0.000 0.525 22 T N -3.545 110.904 114.554 -0.174 0.000 3.055 22 T HA 0.105 4.457 4.350 0.004 0.000 0.265 22 T C 0.368 174.761 174.700 -0.511 0.000 1.111 22 T CA 0.696 62.575 62.100 -0.368 0.000 1.118 22 T CB -0.362 68.199 68.868 -0.511 0.000 0.909 22 T HN 0.366 nan 8.240 nan 0.000 0.501 23 Y N 1.403 121.639 120.300 -0.107 0.000 2.323 23 Y HA 0.452 5.004 4.550 0.004 0.000 0.331 23 Y C 1.046 176.781 175.900 -0.275 0.000 1.092 23 Y CA -1.552 56.357 58.100 -0.320 0.000 1.150 23 Y CB 1.170 39.204 38.460 -0.710 0.000 1.200 23 Y HN 0.083 nan 8.280 nan 0.000 0.472 24 D N 1.373 121.695 120.400 -0.129 0.000 2.360 24 D HA -0.030 4.612 4.640 0.004 0.000 0.210 24 D C -0.924 175.383 176.300 0.011 0.000 1.047 24 D CA 0.897 54.874 54.000 -0.038 0.000 0.854 24 D CB 0.465 41.239 40.800 -0.043 0.000 0.936 24 D HN 0.460 nan 8.370 nan 0.000 0.514 25 Y N -0.048 119.994 120.300 -0.429 0.000 2.337 25 Y HA 0.214 4.766 4.550 0.004 0.000 0.318 25 Y C -1.966 173.623 175.900 -0.519 0.000 1.258 25 Y CA -1.007 56.876 58.100 -0.362 0.000 1.132 25 Y CB 0.382 38.451 38.460 -0.652 0.000 1.307 25 Y HN -0.326 nan 8.280 nan 0.000 0.428 26 F N 5.926 125.586 119.950 -0.483 0.000 2.375 26 F HA 0.615 5.145 4.527 0.004 0.000 0.361 26 F C -0.450 175.092 175.800 -0.431 0.000 1.117 26 F CA -1.041 56.729 58.000 -0.384 0.000 1.037 26 F CB 1.365 40.206 39.000 -0.266 0.000 1.192 26 F HN 0.155 nan 8.300 nan 0.000 0.452 27 V N 3.176 122.969 119.914 -0.202 0.000 2.350 27 V HA 0.591 4.713 4.120 0.004 0.000 0.276 27 V C 0.434 176.483 176.094 -0.075 0.000 1.028 27 V CA -0.777 61.440 62.300 -0.139 0.000 0.860 27 V CB 1.236 33.005 31.823 -0.090 0.000 0.990 27 V HN 0.853 nan 8.190 nan 0.000 0.453 28 G N 5.069 113.850 108.800 -0.032 0.000 2.322 28 G HA2 0.673 4.635 3.960 0.004 0.000 0.309 28 G HA3 0.673 4.635 3.960 0.004 0.000 0.309 28 G C -0.621 174.296 174.900 0.028 0.000 1.121 28 G CA -0.505 44.599 45.100 0.007 0.000 0.886 28 G HN 0.669 nan 8.290 nan 0.000 0.447 29 I N 3.038 123.604 120.570 -0.008 0.000 2.330 29 I HA 0.210 4.382 4.170 0.004 0.000 0.286 29 I C 0.511 176.572 176.117 -0.093 0.000 1.025 29 I CA -0.363 60.902 61.300 -0.059 0.000 1.197 29 I CB 1.221 39.174 38.000 -0.079 0.000 1.358 29 I HN 0.588 nan 8.210 nan 0.000 0.467 30 D N 3.409 123.686 120.400 -0.205 0.000 3.996 30 D HA -0.330 4.312 4.640 0.004 0.000 0.140 30 D C 1.525 177.842 176.300 0.029 0.000 0.829 30 D CA 1.877 55.711 54.000 -0.276 0.000 1.111 30 D CB -0.187 40.444 40.800 -0.281 0.000 0.516 30 D HN 0.573 nan 8.370 nan 0.000 0.517 31 R N 0.157 120.629 120.500 -0.047 0.000 2.189 31 R HA 0.126 4.469 4.340 0.004 0.000 0.218 31 R C 2.239 178.349 176.300 -0.318 0.000 1.074 31 R CA 1.447 57.479 56.100 -0.114 0.000 0.991 31 R CB -0.605 29.621 30.300 -0.124 0.000 0.883 31 R HN 0.387 nan 8.270 nan 0.000 0.457 32 G N -0.319 108.382 108.800 -0.166 0.000 2.498 32 G HA2 -0.254 3.709 3.960 0.004 0.000 0.219 32 G HA3 -0.254 3.709 3.960 0.004 0.000 0.219 32 G C 1.337 176.248 174.900 0.018 0.000 1.119 32 G CA 0.796 45.864 45.100 -0.053 0.000 0.766 32 G HN 0.373 nan 8.290 nan 0.000 0.552 33 C N 0.114 119.431 119.300 0.029 0.000 2.429 33 C HA 0.037 4.500 4.460 0.004 0.000 0.277 33 C C 2.862 177.882 174.990 0.050 0.000 1.262 33 C CA 0.603 59.658 59.018 0.062 0.000 1.733 33 C CB -0.969 26.852 27.740 0.135 0.000 2.010 33 C HN 0.467 nan 8.230 nan 0.000 0.483 34 L N -0.467 120.776 121.223 0.034 0.000 2.093 34 L HA -0.148 4.195 4.340 0.004 0.000 0.208 34 L C 2.370 179.380 176.870 0.233 0.000 1.085 34 L CA 1.577 56.489 54.840 0.120 0.000 0.755 34 L CB -0.857 41.271 42.059 0.116 0.000 0.904 34 L HN 0.551 nan 8.230 nan 0.000 0.435 35 H N -0.632 118.540 119.070 0.170 0.000 2.491 35 H HA -0.077 4.481 4.556 0.004 0.000 0.290 35 H C 2.242 177.774 175.328 0.340 0.000 1.050 35 H CA 0.481 56.654 56.048 0.208 0.000 1.309 35 H CB 0.206 30.137 29.762 0.282 0.000 1.392 35 H HN 0.292 nan 8.280 nan 0.000 0.554 36 L N 0.200 121.642 121.223 0.364 0.000 2.162 36 L HA -0.091 4.252 4.340 0.004 0.000 0.205 36 L C 1.960 178.903 176.870 0.123 0.000 1.086 36 L CA 0.547 55.521 54.840 0.223 0.000 0.778 36 L CB 0.003 42.103 42.059 0.070 0.000 0.928 36 L HN 0.291 nan 8.230 nan 0.000 0.446 37 L N -0.239 121.052 121.223 0.114 0.000 2.240 37 L HA -0.121 4.222 4.340 0.004 0.000 0.211 37 L C 2.548 179.511 176.870 0.155 0.000 1.106 37 L CA 0.869 55.767 54.840 0.097 0.000 0.793 37 L CB -0.415 41.696 42.059 0.086 0.000 0.927 37 L HN 0.389 nan 8.230 nan 0.000 0.446 38 E N 0.899 121.202 120.200 0.172 0.000 2.299 38 E HA -0.068 4.284 4.350 0.004 0.000 0.193 38 E C 1.554 178.204 176.600 0.082 0.000 0.998 38 E CA 0.827 57.301 56.400 0.123 0.000 0.851 38 E CB 0.053 29.818 29.700 0.108 0.000 0.795 38 E HN 0.324 nan 8.360 nan 0.000 0.492 39 A N 1.715 124.603 122.820 0.113 0.000 2.411 39 A HA 0.038 4.360 4.320 0.004 0.000 0.251 39 A C 0.292 177.921 177.584 0.075 0.000 1.317 39 A CA 0.180 52.281 52.037 0.107 0.000 0.904 39 A CB -0.265 18.869 19.000 0.224 0.000 0.993 39 A HN 0.239 nan 8.150 nan 0.000 0.504 40 D N -1.030 119.400 120.400 0.050 0.000 2.911 40 D HA -0.149 4.493 4.640 0.004 0.000 0.227 40 D C -0.190 176.080 176.300 -0.050 0.000 1.164 40 D CA 0.888 54.894 54.000 0.010 0.000 0.782 40 D CB -0.965 39.841 40.800 0.011 0.000 1.094 40 D HN 0.493 nan 8.370 nan 0.000 0.425 41 L N -0.129 121.046 121.223 -0.079 0.000 2.387 41 L HA 0.469 4.811 4.340 0.004 0.000 0.266 41 L C -1.787 174.881 176.870 -0.336 0.000 1.059 41 L CA -1.675 53.010 54.840 -0.259 0.000 0.801 41 L CB 0.917 42.821 42.059 -0.259 0.000 1.223 41 L HN -0.206 nan 8.230 nan 0.000 0.456 42 P HA 0.206 nan 4.420 nan 0.000 0.274 42 P C -1.209 175.916 177.300 -0.292 0.000 1.231 42 P CA -0.347 62.498 63.100 -0.424 0.000 0.790 42 P CB 0.777 32.190 31.700 -0.478 0.000 0.951 43 L N 2.247 123.365 121.223 -0.175 0.000 2.415 43 L HA 0.289 4.631 4.340 0.004 0.000 0.268 43 L C 0.509 177.296 176.870 -0.139 0.000 0.984 43 L CA 0.473 55.232 54.840 -0.135 0.000 0.853 43 L CB 1.160 43.127 42.059 -0.155 0.000 1.215 43 L HN 0.292 nan 8.230 nan 0.000 0.419 44 Q N 3.307 122.997 119.800 -0.182 0.000 2.431 44 Q HA 0.319 4.662 4.340 0.004 0.000 0.244 44 Q C -0.657 175.224 176.000 -0.198 0.000 0.880 44 Q CA 0.005 55.674 55.803 -0.223 0.000 0.954 44 Q CB 1.149 29.665 28.738 -0.370 0.000 1.105 44 Q HN 0.494 nan 8.270 nan 0.000 0.558 45 L N 0.652 121.732 121.223 -0.237 0.000 2.376 45 L HA 0.649 4.991 4.340 0.004 0.000 0.275 45 L C -1.632 175.233 176.870 -0.009 0.000 0.987 45 L CA -0.651 54.157 54.840 -0.054 0.000 0.828 45 L CB 1.672 43.754 42.059 0.039 0.000 1.249 45 L HN -0.040 nan 8.230 nan 0.000 0.409 46 A N 5.388 128.238 122.820 0.050 0.000 2.273 46 A HA 0.790 5.113 4.320 0.004 0.000 0.315 46 A C -1.198 176.570 177.584 0.307 0.000 1.256 46 A CA -0.473 51.660 52.037 0.160 0.000 0.851 46 A CB 0.901 19.948 19.000 0.079 0.000 1.172 46 A HN 0.485 nan 8.150 nan 0.000 0.508 47 V N 1.646 121.714 119.914 0.256 0.000 2.604 47 V HA 0.958 5.080 4.120 0.004 0.000 0.305 47 V C 0.565 176.524 176.094 -0.226 0.000 1.043 47 V CA 0.317 62.686 62.300 0.115 0.000 0.888 47 V CB 1.162 33.010 31.823 0.041 0.000 0.995 47 V HN 1.871 nan 8.190 nan 0.000 0.429 48 G N 3.431 112.027 108.800 -0.341 0.000 2.369 48 G HA2 0.197 4.160 3.960 0.004 0.000 0.307 48 G HA3 0.197 4.160 3.960 0.004 0.000 0.307 48 G C -0.463 174.110 174.900 -0.546 0.000 1.327 48 G CA 0.053 44.767 45.100 -0.644 0.000 0.963 48 G HN 0.725 nan 8.290 nan 0.000 0.590 49 D N -1.443 118.725 120.400 -0.388 0.000 2.333 49 D HA 0.182 4.825 4.640 0.004 0.000 0.208 49 D C 1.224 177.506 176.300 -0.031 0.000 0.984 49 D CA 0.369 54.296 54.000 -0.122 0.000 0.873 49 D CB -0.312 40.440 40.800 -0.080 0.000 0.935 49 D HN 0.753 nan 8.370 nan 0.000 0.521 50 F N 1.147 121.081 119.950 -0.027 0.000 3.090 50 F HA -0.218 4.312 4.527 0.004 0.000 0.282 50 F C 0.827 176.557 175.800 -0.118 0.000 0.923 50 F CA 0.563 58.533 58.000 -0.050 0.000 0.977 50 F CB -2.131 36.857 39.000 -0.021 0.000 0.954 50 F HN 0.118 nan 8.300 nan 0.000 0.695 51 D N -0.450 119.957 120.400 0.011 0.000 2.194 51 D HA -0.085 4.557 4.640 0.004 0.000 0.204 51 D C 1.846 178.157 176.300 0.019 0.000 0.964 51 D CA 1.317 55.315 54.000 -0.004 0.000 0.846 51 D CB -0.779 40.012 40.800 -0.015 0.000 0.962 51 D HN 0.409 nan 8.370 nan 0.000 0.490 52 S N -0.807 114.912 115.700 0.033 0.000 2.701 52 S HA 0.189 4.662 4.470 0.004 0.000 0.220 52 S C 0.335 174.978 174.600 0.073 0.000 0.954 52 S CA -0.591 57.635 58.200 0.043 0.000 0.936 52 S CB -0.562 62.658 63.200 0.032 0.000 0.777 52 S HN 0.045 nan 8.310 nan 0.000 0.518 53 L N 2.488 123.771 121.223 0.100 0.000 2.334 53 L HA 0.539 4.881 4.340 0.004 0.000 0.273 53 L C 0.415 177.344 176.870 0.100 0.000 1.013 53 L CA -0.238 54.682 54.840 0.134 0.000 0.816 53 L CB 1.936 44.136 42.059 0.235 0.000 1.278 53 L HN 0.298 nan 8.230 nan 0.000 0.431 54 S N 1.474 117.236 115.700 0.103 0.000 2.584 54 S HA 0.322 4.794 4.470 0.004 0.000 0.273 54 S C 1.018 175.685 174.600 0.113 0.000 1.311 54 S CA -0.554 57.695 58.200 0.083 0.000 1.034 54 S CB 0.777 64.017 63.200 0.067 0.000 0.939 54 S HN 0.591 nan 8.310 nan 0.000 0.513 55 R N 0.494 121.047 120.500 0.089 0.000 2.316 55 R HA -0.156 4.186 4.340 0.004 0.000 0.232 55 R C 2.010 178.404 176.300 0.157 0.000 1.137 55 R CA 1.691 57.863 56.100 0.119 0.000 1.012 55 R CB -0.191 30.154 30.300 0.074 0.000 0.859 55 R HN 0.918 nan 8.270 nan 0.000 0.474 56 E N 0.429 120.705 120.200 0.126 0.000 2.166 56 E HA -0.091 4.262 4.350 0.004 0.000 0.192 56 E C 1.211 177.920 176.600 0.182 0.000 0.967 56 E CA 0.361 56.832 56.400 0.117 0.000 0.840 56 E CB 0.336 30.067 29.700 0.052 0.000 0.795 56 E HN 0.332 nan 8.360 nan 0.000 0.470 57 E N -0.359 119.952 120.200 0.185 0.000 2.152 57 E HA -0.166 4.187 4.350 0.004 0.000 0.192 57 E C 1.620 178.362 176.600 0.237 0.000 0.983 57 E CA 0.700 57.239 56.400 0.232 0.000 0.818 57 E CB -0.106 29.710 29.700 0.193 0.000 0.758 57 E HN 0.283 nan 8.360 nan 0.000 0.467 58 Y N 1.351 121.692 120.300 0.069 0.000 2.145 58 Y HA -0.269 4.284 4.550 0.004 0.000 0.286 58 Y C 2.405 178.282 175.900 -0.039 0.000 1.145 58 Y CA 1.904 59.973 58.100 -0.052 0.000 1.148 58 Y CB -0.322 38.112 38.460 -0.044 0.000 0.981 58 Y HN 0.159 nan 8.280 nan 0.000 0.507 59 H N -0.703 118.373 119.070 0.010 0.000 2.387 59 H HA -0.220 4.338 4.556 0.004 0.000 0.299 59 H C 2.105 177.407 175.328 -0.043 0.000 1.090 59 H CA 1.896 57.908 56.048 -0.060 0.000 1.332 59 H CB -0.697 29.087 29.762 0.037 0.000 1.386 59 H HN 0.454 nan 8.280 nan 0.000 0.516 60 F N 1.197 121.146 119.950 -0.002 0.000 2.134 60 F HA -0.141 4.389 4.527 0.004 0.000 0.299 60 F C 2.377 178.077 175.800 -0.167 0.000 1.097 60 F CA 1.135 59.106 58.000 -0.048 0.000 1.264 60 F CB -0.805 38.204 39.000 0.015 0.000 1.001 60 F HN -0.026 nan 8.300 nan 0.000 0.479 61 V N 0.289 119.962 119.914 -0.402 0.000 2.515 61 V HA -0.276 3.847 4.120 0.004 0.000 0.250 61 V C 2.385 178.144 176.094 -0.559 0.000 1.058 61 V CA 2.068 64.047 62.300 -0.534 0.000 1.064 61 V CB -0.642 30.912 31.823 -0.449 0.000 0.675 61 V HN 0.462 nan 8.190 nan 0.000 0.461 62 Q N -0.620 118.805 119.800 -0.626 0.000 2.172 62 Q HA -0.162 4.180 4.340 0.004 0.000 0.200 62 Q C 2.093 177.826 176.000 -0.446 0.000 0.964 62 Q CA 1.117 56.558 55.803 -0.603 0.000 0.855 62 Q CB 0.145 28.460 28.738 -0.705 0.000 0.918 62 Q HN 0.530 nan 8.270 nan 0.000 0.444 63 E N -0.641 119.289 120.200 -0.450 0.000 2.230 63 E HA -0.029 4.323 4.350 0.004 0.000 0.192 63 E C 1.611 178.059 176.600 -0.253 0.000 0.987 63 E CA 1.017 57.224 56.400 -0.321 0.000 0.841 63 E CB 0.275 29.815 29.700 -0.266 0.000 0.783 63 E HN 0.303 nan 8.360 nan 0.000 0.481 64 T N 0.023 114.370 114.554 -0.345 0.000 2.983 64 T HA -0.011 4.342 4.350 0.004 0.000 0.250 64 T C 1.218 175.770 174.700 -0.247 0.000 1.037 64 T CA 0.574 62.483 62.100 -0.320 0.000 1.142 64 T CB 0.046 68.592 68.868 -0.537 0.000 0.876 64 T HN 0.066 nan 8.240 nan 0.000 0.455 65 T N 2.113 116.508 114.554 -0.265 0.000 2.900 65 T HA 0.021 4.374 4.350 0.004 0.000 0.307 65 T C 1.424 176.045 174.700 -0.132 0.000 1.065 65 T CA -0.133 61.855 62.100 -0.188 0.000 1.105 65 T CB 0.762 69.517 68.868 -0.187 0.000 0.979 65 T HN 0.448 nan 8.240 nan 0.000 0.544 66 E N 2.109 122.261 120.200 -0.080 0.000 2.033 66 E HA 0.018 4.370 4.350 0.004 0.000 0.189 66 E C 0.314 176.903 176.600 -0.018 0.000 0.979 66 E CA 0.577 56.956 56.400 -0.035 0.000 0.802 66 E CB -0.133 29.574 29.700 0.013 0.000 0.763 66 E HN 0.479 nan 8.360 nan 0.000 0.449 67 T N 2.167 116.723 114.554 0.004 0.000 2.758 67 T HA 0.417 4.769 4.350 0.004 0.000 0.285 67 T C -0.831 173.874 174.700 0.008 0.000 0.981 67 T CA -0.646 61.470 62.100 0.027 0.000 0.965 67 T CB 1.561 70.486 68.868 0.094 0.000 0.927 67 T HN -0.011 nan 8.240 nan 0.000 0.448 68 L N 4.964 126.183 121.223 -0.006 0.000 2.282 68 L HA 0.601 4.943 4.340 0.004 0.000 0.288 68 L C -0.885 176.034 176.870 0.082 0.000 1.033 68 L CA -0.441 54.400 54.840 0.001 0.000 0.807 68 L CB 0.502 42.507 42.059 -0.089 0.000 1.209 68 L HN 0.652 nan 8.230 nan 0.000 0.423 69 I N 5.751 126.419 120.570 0.163 0.000 2.502 69 I HA 0.250 4.422 4.170 0.004 0.000 0.276 69 I C -0.444 175.845 176.117 0.287 0.000 1.057 69 I CA -0.353 61.055 61.300 0.179 0.000 1.163 69 I CB 1.188 39.271 38.000 0.138 0.000 1.288 69 I HN 0.619 nan 8.210 nan 0.000 0.479 70 Q N 5.985 125.959 119.800 0.291 0.000 2.349 70 Q HA 0.581 4.924 4.340 0.004 0.000 0.254 70 Q C -0.784 175.328 176.000 0.186 0.000 0.980 70 Q CA -0.360 55.660 55.803 0.362 0.000 0.924 70 Q CB 1.682 30.666 28.738 0.410 0.000 1.209 70 Q HN 0.745 nan 8.270 nan 0.000 0.445 71 A N 5.455 128.347 122.820 0.121 0.000 2.252 71 A HA 0.735 5.058 4.320 0.004 0.000 0.305 71 A C -2.399 175.210 177.584 0.042 0.000 1.097 71 A CA -1.498 50.575 52.037 0.059 0.000 0.849 71 A CB 0.217 19.231 19.000 0.023 0.000 1.142 71 A HN 0.670 nan 8.150 nan 0.000 0.499 72 P HA 0.327 nan 4.420 nan 0.000 0.275 72 P C 0.437 177.740 177.300 0.004 0.000 1.228 72 P CA 0.285 63.395 63.100 0.018 0.000 0.786 72 P CB 1.009 32.719 31.700 0.018 0.000 0.927 73 A N 1.709 124.528 122.820 -0.002 0.000 2.015 73 A HA -0.117 4.206 4.320 0.004 0.000 0.219 73 A C 1.101 178.686 177.584 0.001 0.000 1.163 73 A CA 1.170 53.202 52.037 -0.009 0.000 0.646 73 A CB -0.792 18.203 19.000 -0.009 0.000 0.806 73 A HN 0.569 nan 8.150 nan 0.000 0.448 74 E N 0.814 121.018 120.200 0.007 0.000 1.936 74 E HA 0.378 4.730 4.350 0.004 0.000 0.267 74 E C -0.565 176.044 176.600 0.014 0.000 1.076 74 E CA -0.071 56.336 56.400 0.011 0.000 0.870 74 E CB -0.131 29.576 29.700 0.011 0.000 1.093 74 E HN 0.584 nan 8.360 nan 0.000 0.411 75 K N 1.625 122.036 120.400 0.017 0.000 2.548 75 K HA 0.432 4.755 4.320 0.004 0.000 0.282 75 K C -0.413 176.203 176.600 0.027 0.000 1.006 75 K CA -0.934 55.365 56.287 0.020 0.000 0.892 75 K CB 0.765 33.276 32.500 0.018 0.000 1.499 75 K HN -0.134 nan 8.250 nan 0.000 0.433 76 D N 0.318 120.735 120.400 0.028 0.000 2.234 76 D HA -0.005 4.637 4.640 0.004 0.000 0.205 76 D C -0.483 175.846 176.300 0.048 0.000 0.962 76 D CA 1.107 55.128 54.000 0.035 0.000 0.855 76 D CB 0.098 40.914 40.800 0.028 0.000 0.951 76 D HN 0.380 nan 8.370 nan 0.000 0.500 77 D N 0.062 120.489 120.400 0.045 0.000 2.225 77 D HA 0.149 4.792 4.640 0.004 0.000 0.249 77 D C 0.474 176.804 176.300 0.050 0.000 1.052 77 D CA -0.140 53.894 54.000 0.057 0.000 0.909 77 D CB 1.327 42.159 40.800 0.054 0.000 1.186 77 D HN -0.030 nan 8.370 nan 0.000 0.431 78 T N -1.395 113.194 114.554 0.057 0.000 2.904 78 T HA 0.110 4.462 4.350 0.004 0.000 0.290 78 T C 0.841 175.527 174.700 -0.024 0.000 1.018 78 T CA -0.676 61.434 62.100 0.015 0.000 1.075 78 T CB 0.970 69.839 68.868 0.003 0.000 0.986 78 T HN 0.038 nan 8.240 nan 0.000 0.523 79 D N 1.442 121.795 120.400 -0.079 0.000 2.190 79 D HA -0.095 4.548 4.640 0.004 0.000 0.200 79 D C 2.089 178.342 176.300 -0.078 0.000 0.992 79 D CA 1.492 55.431 54.000 -0.103 0.000 0.854 79 D CB -0.501 40.194 40.800 -0.176 0.000 0.936 79 D HN 0.717 nan 8.370 nan 0.000 0.462 80 T N 0.461 114.965 114.554 -0.084 0.000 2.737 80 T HA -0.133 4.219 4.350 0.004 0.000 0.265 80 T C 1.976 176.667 174.700 -0.016 0.000 1.038 80 T CA 0.968 63.028 62.100 -0.066 0.000 1.144 80 T CB -0.116 68.698 68.868 -0.089 0.000 0.866 80 T HN 0.227 nan 8.240 nan 0.000 0.434 81 Q N 0.057 119.878 119.800 0.035 0.000 2.096 81 Q HA -0.090 4.252 4.340 0.004 0.000 0.204 81 Q C 2.288 178.393 176.000 0.174 0.000 0.982 81 Q CA 1.136 57.026 55.803 0.145 0.000 0.850 81 Q CB -0.298 28.545 28.738 0.175 0.000 0.901 81 Q HN 0.285 nan 8.270 nan 0.000 0.422 82 L N 0.444 121.723 121.223 0.094 0.000 2.017 82 L HA -0.126 4.217 4.340 0.004 0.000 0.208 82 L C 2.120 179.045 176.870 0.092 0.000 1.073 82 L CA 2.194 57.086 54.840 0.087 0.000 0.745 82 L CB -0.930 41.154 42.059 0.041 0.000 0.894 82 L HN 0.139 nan 8.230 nan 0.000 0.432 83 A N -0.888 121.961 122.820 0.049 0.000 1.933 83 A HA -0.187 4.135 4.320 0.004 0.000 0.218 83 A C 2.224 179.838 177.584 0.049 0.000 1.175 83 A CA 1.781 53.842 52.037 0.040 0.000 0.628 83 A CB -0.956 18.041 19.000 -0.004 0.000 0.814 83 A HN 0.468 nan 8.150 nan 0.000 0.444 84 L N -0.247 120.989 121.223 0.022 0.000 2.046 84 L HA -0.189 4.153 4.340 0.004 0.000 0.208 84 L C 2.452 179.395 176.870 0.122 0.000 1.077 84 L CA 2.607 57.422 54.840 -0.043 0.000 0.747 84 L CB -0.781 41.083 42.059 -0.325 0.000 0.896 84 L HN 0.580 nan 8.230 nan 0.000 0.432 85 Q N -1.176 118.796 119.800 0.287 0.000 2.119 85 Q HA -0.174 4.168 4.340 0.004 0.000 0.201 85 Q C 1.947 178.052 176.000 0.175 0.000 0.972 85 Q CA 1.255 57.247 55.803 0.315 0.000 0.847 85 Q CB 0.093 28.979 28.738 0.247 0.000 0.903 85 Q HN 0.506 nan 8.270 nan 0.000 0.433 86 E N -0.095 120.191 120.200 0.143 0.000 2.150 86 E HA -0.139 4.213 4.350 0.004 0.000 0.193 86 E C 1.722 178.413 176.600 0.152 0.000 0.985 86 E CA 1.039 57.515 56.400 0.127 0.000 0.814 86 E CB -0.079 29.694 29.700 0.121 0.000 0.752 86 E HN 0.430 nan 8.360 nan 0.000 0.466 87 A N 0.965 123.883 122.820 0.163 0.000 1.898 87 A HA -0.033 4.290 4.320 0.004 0.000 0.214 87 A C 2.330 180.035 177.584 0.201 0.000 1.183 87 A CA 0.608 52.770 52.037 0.209 0.000 0.622 87 A CB -0.573 18.516 19.000 0.148 0.000 0.824 87 A HN 0.152 nan 8.150 nan 0.000 0.444 88 L N -0.360 120.953 121.223 0.149 0.000 2.141 88 L HA -0.230 4.113 4.340 0.004 0.000 0.209 88 L C 2.852 179.783 176.870 0.102 0.000 1.094 88 L CA 1.606 56.528 54.840 0.137 0.000 0.763 88 L CB -0.409 41.742 42.059 0.153 0.000 0.908 88 L HN 0.661 nan 8.230 nan 0.000 0.437 89 Q N 0.506 120.360 119.800 0.091 0.000 2.135 89 Q HA -0.240 4.103 4.340 0.004 0.000 0.204 89 Q C 2.140 178.125 176.000 -0.025 0.000 0.981 89 Q CA 1.704 57.530 55.803 0.037 0.000 0.856 89 Q CB 0.107 28.870 28.738 0.042 0.000 0.902 89 Q HN 0.439 nan 8.270 nan 0.000 0.425 90 R N -1.525 118.958 120.500 -0.029 0.000 2.189 90 R HA 0.128 4.470 4.340 0.004 0.000 0.203 90 R C -0.119 175.855 176.300 -0.544 0.000 1.012 90 R CA 0.371 56.319 56.100 -0.253 0.000 1.015 90 R CB 0.594 30.767 30.300 -0.210 0.000 0.938 90 R HN 0.099 nan 8.270 nan 0.000 0.472 91 F N 0.047 119.924 119.950 -0.122 0.000 2.769 91 F HA 0.332 4.862 4.527 0.004 0.000 0.358 91 F C -1.998 173.771 175.800 -0.052 0.000 1.285 91 F CA -2.117 55.819 58.000 -0.105 0.000 1.199 91 F CB 1.974 40.896 39.000 -0.129 0.000 1.558 91 F HN -0.208 nan 8.300 nan 0.000 0.583 92 P HA -0.079 nan 4.420 nan 0.000 0.234 92 P C 0.646 177.981 177.300 0.059 0.000 1.167 92 P CA 1.345 64.478 63.100 0.055 0.000 0.763 92 P CB 0.243 31.952 31.700 0.016 0.000 0.835 93 Q N -2.105 117.737 119.800 0.070 0.000 2.157 93 Q HA 0.293 4.635 4.340 0.004 0.000 0.235 93 Q C 0.498 176.531 176.000 0.055 0.000 0.803 93 Q CA -0.349 55.485 55.803 0.052 0.000 0.967 93 Q CB 0.628 29.388 28.738 0.037 0.000 1.150 93 Q HN 0.067 nan 8.270 nan 0.000 0.482 94 A N 1.687 124.561 122.820 0.089 0.000 2.483 94 A HA 0.054 4.377 4.320 0.004 0.000 0.238 94 A C 0.215 177.801 177.584 0.003 0.000 1.070 94 A CA 0.049 52.114 52.037 0.046 0.000 0.770 94 A CB 0.333 19.348 19.000 0.026 0.000 1.008 94 A HN 0.275 nan 8.150 nan 0.000 0.497 98 I N 5.394 125.886 120.570 -0.130 0.000 2.328 98 I HA 0.580 4.752 4.170 0.004 0.000 0.287 98 I C 0.417 176.456 176.117 -0.130 0.000 1.012 98 I CA -0.947 60.268 61.300 -0.141 0.000 1.195 98 I CB 0.896 38.833 38.000 -0.106 0.000 1.350 98 I HN 0.587 nan 8.210 nan 0.000 0.464 99 I N 1.850 122.306 120.570 -0.190 0.000 2.982 99 I HA 0.882 5.055 4.170 0.004 0.000 0.312 99 I C 0.954 177.026 176.117 -0.074 0.000 1.041 99 I CA -0.493 60.709 61.300 -0.164 0.000 1.053 99 I CB 2.043 39.831 38.000 -0.354 0.000 1.248 99 I HN 0.738 nan 8.210 nan 0.000 0.471 100 G N 2.483 111.340 108.800 0.096 0.000 2.176 100 G HA2 -0.241 3.722 3.960 0.004 0.000 0.253 100 G HA3 -0.241 3.722 3.960 0.004 0.000 0.253 100 G C 0.611 175.591 174.900 0.133 0.000 0.979 100 G CA 0.154 45.406 45.100 0.254 0.000 0.641 100 G HN 1.434 nan 8.290 nan 0.000 0.530 101 A N 1.086 123.940 122.820 0.056 0.000 3.029 101 A HA 0.615 4.938 4.320 0.004 0.000 0.251 101 A C 1.555 179.162 177.584 0.039 0.000 1.749 101 A CA 1.750 53.800 52.037 0.022 0.000 1.386 101 A CB -0.759 18.235 19.000 -0.010 0.000 1.043 101 A HN 1.507 nan 8.150 nan 0.000 0.638 102 T N -4.852 109.741 114.554 0.065 0.000 3.058 102 T HA 0.211 4.564 4.350 0.004 0.000 0.278 102 T C 1.644 176.376 174.700 0.054 0.000 0.974 102 T CA 0.893 63.030 62.100 0.061 0.000 0.893 102 T CB 0.068 68.986 68.868 0.082 0.000 1.138 102 T HN 0.473 nan 8.240 nan 0.000 0.529 103 G N 1.836 110.671 108.800 0.059 0.000 2.562 103 G HA2 0.157 4.119 3.960 0.004 0.000 0.223 103 G HA3 0.157 4.119 3.960 0.004 0.000 0.223 103 G C 1.447 176.378 174.900 0.051 0.000 1.102 103 G CA 0.596 45.732 45.100 0.060 0.000 0.742 103 G HN 1.603 nan 8.290 nan 0.000 0.587 104 G N -1.393 107.434 108.800 0.046 0.000 2.195 104 G HA2 -0.243 3.719 3.960 0.004 0.000 0.224 104 G HA3 -0.243 3.719 3.960 0.004 0.000 0.224 104 G C 0.478 175.394 174.900 0.026 0.000 0.990 104 G CA 0.262 45.380 45.100 0.030 0.000 0.639 104 G HN 0.676 nan 8.290 nan 0.000 0.514 105 R N 0.730 121.260 120.500 0.049 0.000 2.296 105 R HA 0.541 4.883 4.340 0.004 0.000 0.323 105 R C 1.867 178.169 176.300 0.003 0.000 1.067 105 R CA -0.285 55.829 56.100 0.023 0.000 0.946 105 R CB 0.222 30.543 30.300 0.035 0.000 0.991 105 R HN 0.318 nan 8.270 nan 0.000 0.448 106 I N 2.588 123.139 120.570 -0.032 0.000 2.546 106 I HA -0.221 3.951 4.170 0.004 0.000 0.255 106 I C 1.363 177.427 176.117 -0.087 0.000 1.163 106 I CA 0.753 62.023 61.300 -0.051 0.000 1.457 106 I CB -0.352 37.619 38.000 -0.047 0.000 1.092 106 I HN 0.697 nan 8.210 nan 0.000 0.434 107 D N 0.487 120.825 120.400 -0.103 0.000 2.123 107 D HA -0.265 4.378 4.640 0.004 0.000 0.196 107 D C 1.854 178.096 176.300 -0.097 0.000 0.992 107 D CA 1.775 55.699 54.000 -0.126 0.000 0.833 107 D CB -0.904 39.801 40.800 -0.159 0.000 0.954 107 D HN 0.455 nan 8.370 nan 0.000 0.455 108 H N -0.503 118.536 119.070 -0.053 0.000 2.389 108 H HA 0.033 4.592 4.556 0.004 0.000 0.299 108 H C 2.145 177.423 175.328 -0.083 0.000 1.081 108 H CA 0.794 56.813 56.048 -0.048 0.000 1.345 108 H CB 0.123 29.869 29.762 -0.026 0.000 1.393 108 H HN 0.093 nan 8.280 nan 0.000 0.520 109 L N 0.589 121.827 121.223 0.024 0.000 2.141 109 L HA -0.114 4.228 4.340 0.004 0.000 0.209 109 L C 1.618 178.374 176.870 -0.190 0.000 1.094 109 L CA 1.326 56.132 54.840 -0.057 0.000 0.763 109 L CB -0.175 41.851 42.059 -0.055 0.000 0.908 109 L HN 0.211 nan 8.230 nan 0.000 0.437 110 L N -0.716 120.311 121.223 -0.326 0.000 2.162 110 L HA 0.038 4.380 4.340 0.004 0.000 0.205 110 L C 2.770 179.258 176.870 -0.636 0.000 1.086 110 L CA 0.723 55.089 54.840 -0.790 0.000 0.778 110 L CB -1.080 40.315 42.059 -1.105 0.000 0.928 110 L HN 0.310 nan 8.230 nan 0.000 0.446 111 A N 1.159 123.860 122.820 -0.199 0.000 1.884 111 A HA -0.278 4.045 4.320 0.004 0.000 0.219 111 A C 2.068 179.688 177.584 0.059 0.000 1.197 111 A CA 2.507 54.578 52.037 0.057 0.000 0.637 111 A CB -0.684 18.399 19.000 0.140 0.000 0.827 111 A HN 0.460 nan 8.150 nan 0.000 0.450 112 N N -0.621 118.075 118.700 -0.008 0.000 2.216 112 N HA -0.060 4.683 4.740 0.004 0.000 0.183 112 N C 1.409 176.929 175.510 0.017 0.000 1.017 112 N CA 1.020 54.071 53.050 0.001 0.000 0.861 112 N CB -0.554 37.925 38.487 -0.013 0.000 0.986 112 N HN 0.345 nan 8.380 nan 0.000 0.428 113 L N -0.388 120.796 121.223 -0.065 0.000 2.191 113 L HA -0.062 4.280 4.340 0.004 0.000 0.212 113 L C 0.764 177.749 176.870 0.191 0.000 1.103 113 L CA 1.209 56.059 54.840 0.016 0.000 0.769 113 L CB -0.414 41.507 42.059 -0.230 0.000 0.908 113 L HN 0.275 nan 8.230 nan 0.000 0.438 114 W N -1.602 119.782 121.300 0.140 0.000 3.132 114 W HA 0.272 4.934 4.660 0.004 0.000 0.364 114 W C 1.751 178.316 176.519 0.077 0.000 1.129 114 W CA -0.688 56.778 57.345 0.202 0.000 1.815 114 W CB -0.734 28.936 29.460 0.350 0.000 1.099 114 W HN 0.114 nan 8.180 nan 0.000 0.605 115 L N 2.130 123.429 121.223 0.127 0.000 1.997 115 L HA -0.235 4.108 4.340 0.004 0.000 0.216 115 L C 0.204 177.108 176.870 0.057 0.000 1.074 115 L CA 1.841 56.728 54.840 0.079 0.000 0.763 115 L CB -2.005 39.981 42.059 -0.121 0.000 0.890 115 L HN -0.224 nan 8.230 nan 0.000 0.434 116 P HA -0.193 nan 4.420 nan 0.000 0.226 116 P C 1.348 178.578 177.300 -0.117 0.000 1.146 116 P CA 1.455 64.395 63.100 -0.267 0.000 0.773 116 P CB -0.093 31.229 31.700 -0.631 0.000 0.772 117 F N 0.816 120.795 119.950 0.048 0.000 2.293 117 F HA 0.008 4.537 4.527 0.004 0.000 0.297 117 F C 1.372 177.196 175.800 0.041 0.000 1.089 117 F CA 0.156 58.180 58.000 0.041 0.000 1.377 117 F CB -1.057 37.948 39.000 0.010 0.000 1.051 117 F HN -0.093 nan 8.300 nan 0.000 0.511 118 E N 1.941 122.293 120.200 0.254 0.000 2.465 118 E HA -0.080 4.272 4.350 0.004 0.000 0.260 118 E C -1.758 174.860 176.600 0.030 0.000 0.980 118 E CA -1.085 55.384 56.400 0.115 0.000 0.927 118 E CB 0.026 29.776 29.700 0.082 0.000 0.934 118 E HN 0.091 nan 8.360 nan 0.000 0.459 119 P HA -0.211 nan 4.420 nan 0.000 0.219 119 P C 1.161 178.410 177.300 -0.085 0.000 1.146 119 P CA 1.285 64.371 63.100 -0.023 0.000 0.808 119 P CB 0.039 31.722 31.700 -0.028 0.000 0.779 120 R N -1.771 118.594 120.500 -0.225 0.000 2.276 120 R HA 0.052 4.395 4.340 0.004 0.000 0.203 120 R C 0.717 176.794 176.300 -0.372 0.000 1.017 120 R CA 1.206 57.086 56.100 -0.365 0.000 1.010 120 R CB -0.713 29.239 30.300 -0.579 0.000 0.900 120 R HN 0.145 nan 8.270 nan 0.000 0.469 121 F N 0.357 120.308 119.950 0.002 0.000 2.746 121 F HA 0.322 4.851 4.527 0.004 0.000 0.320 121 F C 2.101 177.880 175.800 -0.035 0.000 1.097 121 F CA -0.916 57.071 58.000 -0.021 0.000 1.195 121 F CB -0.038 38.937 39.000 -0.041 0.000 1.056 121 F HN -0.073 nan 8.300 nan 0.000 0.562 122 Q N 0.614 120.487 119.800 0.121 0.000 2.096 122 Q HA -0.121 4.221 4.340 0.004 0.000 0.204 122 Q C 2.223 178.259 176.000 0.060 0.000 0.982 122 Q CA 1.636 57.483 55.803 0.074 0.000 0.850 122 Q CB -0.438 28.341 28.738 0.069 0.000 0.901 122 Q HN 0.499 nan 8.270 nan 0.000 0.422 123 G N -0.136 108.701 108.800 0.062 0.000 2.882 123 G HA2 -0.002 3.960 3.960 0.004 0.000 0.206 123 G HA3 -0.002 3.960 3.960 0.004 0.000 0.206 123 G C 0.810 175.741 174.900 0.051 0.000 1.155 123 G CA 0.854 45.984 45.100 0.050 0.000 0.800 123 G HN 0.337 nan 8.290 nan 0.000 0.524 124 V N -1.989 117.961 119.914 0.060 0.000 3.070 124 V HA 0.284 4.406 4.120 0.004 0.000 0.355 124 V C 1.549 177.640 176.094 -0.004 0.000 1.400 124 V CA -0.084 62.239 62.300 0.038 0.000 1.170 124 V CB -0.228 31.632 31.823 0.062 0.000 1.169 124 V HN 0.094 nan 8.190 nan 0.000 0.554 125 L N -1.618 119.595 121.223 -0.017 0.000 2.191 125 L HA 0.215 4.558 4.340 0.004 0.000 0.212 125 L C 2.187 179.024 176.870 -0.054 0.000 1.103 125 L CA 1.636 56.436 54.840 -0.066 0.000 0.769 125 L CB -1.116 40.902 42.059 -0.067 0.000 0.908 125 L HN 0.294 nan 8.230 nan 0.000 0.438 126 R N -0.085 120.375 120.500 -0.068 0.000 2.313 126 R HA 0.102 4.445 4.340 0.004 0.000 0.199 126 R C 1.594 177.837 176.300 -0.094 0.000 0.958 126 R CA 0.846 56.867 56.100 -0.132 0.000 1.047 126 R CB -0.287 29.953 30.300 -0.100 0.000 0.955 126 R HN 0.680 nan 8.270 nan 0.000 0.481 127 Q N -1.042 118.728 119.800 -0.052 0.000 2.217 127 Q HA 0.296 4.638 4.340 0.004 0.000 0.217 127 Q C -0.396 175.582 176.000 -0.037 0.000 0.844 127 Q CA -0.023 55.757 55.803 -0.038 0.000 0.957 127 Q CB 1.171 29.895 28.738 -0.022 0.000 1.127 127 Q HN 0.195 nan 8.270 nan 0.000 0.503 128 I N 1.369 121.926 120.570 -0.021 0.000 2.359 128 I HA 0.383 4.556 4.170 0.004 0.000 0.294 128 I C -0.419 175.759 176.117 0.101 0.000 0.987 128 I CA -0.688 60.612 61.300 -0.001 0.000 1.225 128 I CB 1.162 39.110 38.000 -0.087 0.000 1.366 128 I HN -0.154 nan 8.210 nan 0.000 0.466 129 R N 5.735 126.261 120.500 0.044 0.000 2.514 129 R HA 0.605 4.948 4.340 0.004 0.000 0.296 129 R C -1.470 174.834 176.300 0.007 0.000 1.012 129 R CA -0.412 55.701 56.100 0.021 0.000 0.897 129 R CB 1.769 32.061 30.300 -0.013 0.000 1.184 129 R HN 0.533 nan 8.270 nan 0.000 0.440 130 L N 3.022 124.249 121.223 0.007 0.000 2.307 130 L HA 0.626 4.969 4.340 0.004 0.000 0.284 130 L C -0.765 176.088 176.870 -0.028 0.000 1.023 130 L CA -0.694 54.141 54.840 -0.009 0.000 0.810 130 L CB 1.644 43.715 42.059 0.020 0.000 1.231 130 L HN 0.619 nan 8.230 nan 0.000 0.423 131 C N 1.729 121.014 119.300 -0.025 0.000 2.481 131 C HA 0.522 4.984 4.460 0.004 0.000 0.324 131 C C -0.403 174.595 174.990 0.014 0.000 1.170 131 C CA -0.951 58.060 59.018 -0.012 0.000 1.361 131 C CB 1.507 29.238 27.740 -0.015 0.000 1.977 131 C HN 0.684 nan 8.230 nan 0.000 0.459 132 D N -0.185 120.233 120.400 0.030 0.000 2.392 132 D HA 0.391 5.033 4.640 0.004 0.000 0.246 132 D C 1.054 177.395 176.300 0.067 0.000 1.013 132 D CA -0.726 53.309 54.000 0.058 0.000 0.993 132 D CB 0.927 41.752 40.800 0.042 0.000 1.219 132 D HN 0.482 nan 8.370 nan 0.000 0.538 133 R N 0.095 120.646 120.500 0.084 0.000 2.200 133 R HA -0.142 4.201 4.340 0.004 0.000 0.234 133 R C 0.713 177.044 176.300 0.052 0.000 1.127 133 R CA 1.735 57.879 56.100 0.074 0.000 0.989 133 R CB 0.192 30.532 30.300 0.066 0.000 0.869 133 R HN 0.461 nan 8.270 nan 0.000 0.459 134 Q N -1.405 118.423 119.800 0.047 0.000 2.185 134 Q HA 0.221 4.563 4.340 0.004 0.000 0.234 134 Q C -0.501 175.526 176.000 0.045 0.000 0.819 134 Q CA -0.171 55.660 55.803 0.047 0.000 0.961 134 Q CB 1.171 29.938 28.738 0.048 0.000 1.140 134 Q HN 0.180 nan 8.270 nan 0.000 0.492 135 N N 0.461 119.181 118.700 0.033 0.000 2.235 135 N HA 0.328 5.070 4.740 0.004 0.000 0.293 135 N C -1.599 173.914 175.510 0.004 0.000 1.083 135 N CA -0.125 52.936 53.050 0.018 0.000 0.801 135 N CB 2.357 40.849 38.487 0.008 0.000 1.559 135 N HN -0.168 nan 8.380 nan 0.000 0.472 136 S N 1.964 117.657 115.700 -0.011 0.000 2.776 136 S HA 0.552 5.024 4.470 0.004 0.000 0.284 136 S C -1.187 173.373 174.600 -0.065 0.000 1.160 136 S CA -0.568 57.617 58.200 -0.025 0.000 1.051 136 S CB 0.151 63.348 63.200 -0.005 0.000 1.037 136 S HN 0.390 nan 8.310 nan 0.000 0.485 137 I N 4.285 124.790 120.570 -0.109 0.000 2.389 137 I HA 0.450 4.622 4.170 0.004 0.000 0.288 137 I C 0.052 175.990 176.117 -0.298 0.000 0.999 137 I CA -0.532 60.631 61.300 -0.228 0.000 1.129 137 I CB 1.835 39.660 38.000 -0.293 0.000 1.288 137 I HN 0.463 nan 8.210 nan 0.000 0.444 138 Q N 4.535 124.164 119.800 -0.285 0.000 2.301 138 Q HA 0.552 4.894 4.340 0.004 0.000 0.267 138 Q C -1.677 174.094 176.000 -0.382 0.000 1.035 138 Q CA -0.874 54.778 55.803 -0.252 0.000 0.856 138 Q CB 2.917 31.626 28.738 -0.049 0.000 1.337 138 Q HN 0.452 nan 8.270 nan 0.000 0.450 139 Y N 0.283 120.499 120.300 -0.140 0.000 2.409 139 Y HA 0.474 5.027 4.550 0.004 0.000 0.339 139 Y C -0.985 174.777 175.900 -0.229 0.000 1.033 139 Y CA -0.653 57.399 58.100 -0.080 0.000 1.094 139 Y CB 1.287 39.684 38.460 -0.105 0.000 1.210 139 Y HN 0.476 nan 8.280 nan 0.000 0.456 140 Y N 0.699 121.108 120.300 0.181 0.000 2.442 140 Y HA 0.691 5.244 4.550 0.005 0.000 0.344 140 Y C 0.048 176.147 175.900 0.331 0.000 0.976 140 Y CA -1.224 56.954 58.100 0.131 0.000 1.040 140 Y CB 1.886 40.446 38.460 0.166 0.000 1.228 140 Y HN 0.742 nan 8.280 nan 0.000 0.451 141 A N 3.575 126.608 122.820 0.355 0.000 2.242 141 A HA 0.727 5.050 4.320 0.004 0.000 0.304 141 A C -2.739 174.934 177.584 0.148 0.000 1.100 141 A CA -2.030 50.203 52.037 0.327 0.000 0.860 141 A CB 0.037 19.148 19.000 0.186 0.000 1.168 141 A HN 0.470 nan 8.150 nan 0.000 0.503 142 P HA 0.373 nan 4.420 nan 0.000 0.264 142 P C 0.459 177.506 177.300 -0.421 0.000 1.193 142 P CA 1.375 64.042 63.100 -0.721 0.000 0.763 142 P CB 0.618 32.166 31.700 -0.254 0.000 0.810 143 G N 1.363 109.797 108.800 -0.609 0.000 2.399 143 G HA2 0.398 4.360 3.960 0.004 0.000 0.256 143 G HA3 0.398 4.360 3.960 0.004 0.000 0.256 143 G C -1.605 172.822 174.900 -0.788 0.000 1.236 143 G CA -0.424 44.340 45.100 -0.559 0.000 0.914 143 G HN 0.322 nan 8.290 nan 0.000 0.482 144 S N -0.341 114.662 115.700 -1.161 0.000 2.672 144 S HA 0.760 5.232 4.470 0.004 0.000 0.291 144 S C -1.707 172.237 174.600 -1.092 0.000 1.145 144 S CA -0.417 57.236 58.200 -0.913 0.000 1.013 144 S CB 1.246 64.160 63.200 -0.477 0.000 1.017 144 S HN 0.560 nan 8.310 nan 0.000 0.487 145 Y N 1.562 121.594 120.300 -0.447 0.000 2.545 145 Y HA 0.643 5.196 4.550 0.004 0.000 0.348 145 Y C 0.152 175.994 175.900 -0.096 0.000 1.002 145 Y CA -1.469 56.491 58.100 -0.233 0.000 1.039 145 Y CB 1.040 39.363 38.460 -0.229 0.000 1.271 145 Y HN 0.663 nan 8.280 nan 0.000 0.467 146 I N -0.211 120.477 120.570 0.196 0.000 2.385 146 I HA 0.742 4.914 4.170 0.004 0.000 0.294 146 I C -1.094 175.191 176.117 0.279 0.000 0.988 146 I CA -1.004 60.417 61.300 0.201 0.000 1.265 146 I CB 1.400 39.487 38.000 0.145 0.000 1.388 146 I HN 0.276 nan 8.210 nan 0.000 0.480 147 V N 6.097 126.194 119.914 0.305 0.000 2.325 147 V HA 0.362 4.484 4.120 0.004 0.000 0.280 147 V C -2.339 173.969 176.094 0.356 0.000 1.016 147 V CA -1.568 60.933 62.300 0.335 0.000 0.818 147 V CB 0.960 32.982 31.823 0.332 0.000 1.019 147 V HN 0.682 nan 8.190 nan 0.000 0.434 148 P HA 0.149 nan 4.420 nan 0.000 0.271 148 P C -0.299 176.989 177.300 -0.019 0.000 1.233 148 P CA -0.249 62.917 63.100 0.110 0.000 0.764 148 P CB 0.522 32.262 31.700 0.067 0.000 0.825 149 K N 3.960 124.149 120.400 -0.352 0.000 2.368 149 K HA 0.067 4.389 4.320 0.004 0.000 0.282 149 K C -0.212 176.135 176.600 -0.422 0.000 1.035 149 K CA -0.116 55.619 56.287 -0.919 0.000 0.973 149 K CB 0.390 31.797 32.500 -1.823 0.000 0.957 149 K HN 0.434 nan 8.250 nan 0.000 0.474 150 E N 5.095 125.120 120.200 -0.291 0.000 2.344 150 E HA 0.015 4.367 4.350 0.004 0.000 0.270 150 E C -1.819 174.680 176.600 -0.168 0.000 1.021 150 E CA -1.899 54.405 56.400 -0.160 0.000 0.887 150 E CB 0.946 30.598 29.700 -0.081 0.000 0.997 150 E HN 0.488 nan 8.360 nan 0.000 0.429 151 P HA -0.224 nan 4.420 nan 0.000 0.218 151 P C 0.630 177.878 177.300 -0.086 0.000 1.146 151 P CA 1.410 64.450 63.100 -0.100 0.000 0.820 151 P CB 0.159 31.820 31.700 -0.066 0.000 0.778 152 D N -3.142 117.214 120.400 -0.073 0.000 2.398 152 D HA 0.005 4.648 4.640 0.004 0.000 0.210 152 D C 0.185 176.450 176.300 -0.060 0.000 1.094 152 D CA 0.104 54.071 54.000 -0.054 0.000 0.839 152 D CB 0.221 41.005 40.800 -0.028 0.000 0.963 152 D HN -0.012 nan 8.370 nan 0.000 0.506 153 K N 1.099 121.453 120.400 -0.077 0.000 2.110 153 K HA 0.294 4.617 4.320 0.004 0.000 0.263 153 K C 0.537 177.075 176.600 -0.102 0.000 0.975 153 K CA -0.338 55.912 56.287 -0.061 0.000 0.895 153 K CB 2.290 34.779 32.500 -0.019 0.000 1.060 153 K HN 0.076 nan 8.250 nan 0.000 0.448 154 E N 0.681 120.775 120.200 -0.176 0.000 2.372 154 E HA 0.053 4.406 4.350 0.004 0.000 0.201 154 E C -0.406 175.935 176.600 -0.431 0.000 0.938 154 E CA 0.432 56.589 56.400 -0.404 0.000 0.944 154 E CB 0.376 29.639 29.700 -0.729 0.000 0.937 154 E HN 0.387 nan 8.360 nan 0.000 0.495 155 Y N -0.076 120.300 120.300 0.127 0.000 2.524 155 Y HA 0.491 5.043 4.550 0.003 0.000 0.344 155 Y C -0.518 175.451 175.900 0.115 0.000 1.012 155 Y CA -1.307 56.862 58.100 0.114 0.000 1.068 155 Y CB 1.299 39.790 38.460 0.051 0.000 1.249 155 Y HN -0.128 nan 8.280 nan 0.000 0.468 156 L N 1.857 123.194 121.223 0.191 0.000 2.346 156 L HA 0.972 5.314 4.340 0.004 0.000 0.274 156 L C -1.010 175.794 176.870 -0.111 0.000 1.007 156 L CA -0.655 54.149 54.840 -0.060 0.000 0.818 156 L CB 1.639 43.465 42.059 -0.389 0.000 1.284 156 L HN 0.746 nan 8.230 nan 0.000 0.424 157 A N 3.399 126.054 122.820 -0.274 0.000 2.486 157 A HA 0.659 4.981 4.320 0.004 0.000 0.300 157 A C -1.999 175.302 177.584 -0.471 0.000 1.048 157 A CA -0.347 51.557 52.037 -0.221 0.000 0.696 157 A CB 0.948 19.879 19.000 -0.115 0.000 1.278 157 A HN 0.583 nan 8.150 nan 0.000 0.405 158 Y N 1.124 121.350 120.300 -0.123 0.000 2.854 158 Y HA 0.334 4.886 4.550 0.004 0.000 0.330 158 Y C 0.003 175.880 175.900 -0.039 0.000 1.037 158 Y CA -0.565 57.416 58.100 -0.197 0.000 1.263 158 Y CB 0.998 39.253 38.460 -0.342 0.000 1.120 158 Y HN 0.656 nan 8.280 nan 0.000 0.532 159 C N 1.946 121.257 119.300 0.018 0.000 2.373 159 C HA 0.308 4.771 4.460 0.004 0.000 0.354 159 C C 0.521 175.552 174.990 0.067 0.000 1.249 159 C CA -1.143 57.908 59.018 0.055 0.000 1.784 159 C CB -1.298 26.455 27.740 0.021 0.000 2.408 159 C HN 0.796 nan 8.230 nan 0.000 0.542 160 C N 5.125 124.483 119.300 0.096 0.000 2.322 160 C HA 0.177 4.640 4.460 0.004 0.000 0.343 160 C C 1.817 176.896 174.990 0.148 0.000 1.190 160 C CA -0.455 58.611 59.018 0.080 0.000 1.704 160 C CB -1.173 26.603 27.740 0.060 0.000 2.293 160 C HN 0.921 nan 8.230 nan 0.000 0.523 161 L N 2.581 123.936 121.223 0.221 0.000 2.291 161 L HA 0.006 4.349 4.340 0.004 0.000 0.214 161 L C 1.602 178.647 176.870 0.290 0.000 1.120 161 L CA 1.098 56.150 54.840 0.352 0.000 0.799 161 L CB -0.697 41.684 42.059 0.535 0.000 0.925 161 L HN 0.845 nan 8.230 nan 0.000 0.446 162 T N -4.602 110.093 114.554 0.234 0.000 2.864 162 T HA 0.486 4.839 4.350 0.004 0.000 0.289 162 T C -2.827 171.939 174.700 0.110 0.000 1.082 162 T CA -2.225 59.964 62.100 0.149 0.000 1.009 162 T CB 1.709 70.678 68.868 0.169 0.000 1.234 162 T HN -0.350 nan 8.240 nan 0.000 0.526 163 P HA 0.336 nan 4.420 nan 0.000 0.262 163 P C -0.738 176.608 177.300 0.077 0.000 1.199 163 P CA -0.226 62.913 63.100 0.064 0.000 0.763 163 P CB 0.386 32.128 31.700 0.069 0.000 0.790 164 V N 4.265 124.209 119.914 0.050 0.000 2.834 164 V HA 0.336 4.459 4.120 0.004 0.000 0.313 164 V C 0.386 176.531 176.094 0.085 0.000 1.060 164 V CA -0.436 61.910 62.300 0.076 0.000 0.989 164 V CB 1.739 33.544 31.823 -0.030 0.000 1.041 164 V HN 0.483 nan 8.190 nan 0.000 0.459 165 E N 2.254 122.543 120.200 0.149 0.000 2.248 165 E HA 0.322 4.674 4.350 0.004 0.000 0.267 165 E C -0.525 176.154 176.600 0.131 0.000 0.877 165 E CA -0.686 55.783 56.400 0.115 0.000 0.759 165 E CB 1.315 31.078 29.700 0.104 0.000 1.182 165 E HN 0.671 nan 8.360 nan 0.000 0.418 166 N N 2.231 120.976 118.700 0.076 0.000 2.725 166 N HA -0.199 4.543 4.740 0.004 0.000 0.251 166 N C -1.265 174.297 175.510 0.086 0.000 1.031 166 N CA 0.173 53.260 53.050 0.061 0.000 0.720 166 N CB -0.960 37.559 38.487 0.053 0.000 0.930 166 N HN 0.396 nan 8.380 nan 0.000 0.543 167 L N 1.079 122.337 121.223 0.058 0.000 2.385 167 L HA 0.372 4.714 4.340 0.004 0.000 0.281 167 L C 0.269 177.119 176.870 -0.032 0.000 1.106 167 L CA 0.372 55.235 54.840 0.037 0.000 0.856 167 L CB 0.315 42.313 42.059 -0.102 0.000 1.186 167 L HN 0.237 nan 8.230 nan 0.000 0.453 168 T N 6.286 120.846 114.554 0.011 0.000 2.943 168 T HA 0.688 5.040 4.350 0.004 0.000 0.284 168 T C -0.923 173.748 174.700 -0.048 0.000 1.015 168 T CA -0.487 61.592 62.100 -0.034 0.000 1.042 168 T CB 1.231 70.088 68.868 -0.019 0.000 1.055 168 T HN 0.637 nan 8.240 nan 0.000 0.500 169 L N 2.077 123.246 121.223 -0.090 0.000 2.830 169 L HA 0.501 4.843 4.340 0.004 0.000 0.259 169 L C -1.306 175.511 176.870 -0.089 0.000 0.943 169 L CA -0.671 54.086 54.840 -0.138 0.000 0.997 169 L CB 0.915 42.733 42.059 -0.402 0.000 1.427 169 L HN 0.467 nan 8.230 nan 0.000 0.456 170 R N 3.112 123.597 120.500 -0.025 0.000 3.006 170 R HA 0.629 4.971 4.340 0.004 0.000 0.235 170 R C 0.054 176.365 176.300 0.018 0.000 1.362 170 R CA -0.729 55.367 56.100 -0.006 0.000 1.067 170 R CB 0.951 31.252 30.300 0.002 0.000 1.396 170 R HN 0.691 nan 8.270 nan 0.000 0.504 171 R N -0.581 119.931 120.500 0.020 0.000 3.863 171 R HA -0.134 4.209 4.340 0.004 0.000 0.313 171 R C -0.335 175.978 176.300 0.021 0.000 1.202 171 R CA 0.913 57.035 56.100 0.037 0.000 0.852 171 R CB -1.713 28.630 30.300 0.071 0.000 1.292 171 R HN 0.509 nan 8.270 nan 0.000 0.519 172 S N -0.181 115.519 115.700 0.000 0.000 2.767 172 S HA 0.292 4.764 4.470 0.004 0.000 0.300 172 S C 1.072 175.671 174.600 -0.001 0.000 1.123 172 S CA -0.971 57.222 58.200 -0.011 0.000 0.992 172 S CB 1.993 65.206 63.200 0.021 0.000 1.138 172 S HN 0.230 nan 8.310 nan 0.000 0.550 173 K N -0.305 120.103 120.400 0.014 0.000 2.444 173 K HA 0.109 4.431 4.320 0.004 0.000 0.193 173 K C -1.151 175.273 176.600 -0.294 0.000 1.024 173 K CA 0.653 56.881 56.287 -0.098 0.000 1.077 173 K CB 0.126 32.597 32.500 -0.048 0.000 0.833 173 K HN 0.561 nan 8.250 nan 0.000 0.517 174 Y N -0.131 120.171 120.300 0.003 0.000 2.482 174 Y HA 0.359 4.910 4.550 0.003 0.000 0.334 174 Y C -0.733 175.148 175.900 -0.033 0.000 1.091 174 Y CA -0.931 57.170 58.100 0.000 0.000 1.027 174 Y CB 1.677 40.150 38.460 0.022 0.000 1.306 174 Y HN -0.235 nan 8.280 nan 0.000 0.446 175 L N 4.346 125.637 121.223 0.113 0.000 2.333 175 L HA 0.746 5.089 4.340 0.004 0.000 0.269 175 L C -1.002 175.848 176.870 -0.033 0.000 1.010 175 L CA -1.039 53.805 54.840 0.007 0.000 0.818 175 L CB 2.213 44.267 42.059 -0.008 0.000 1.306 175 L HN 0.465 nan 8.230 nan 0.000 0.430 176 L N 0.991 122.144 121.223 -0.116 0.000 2.354 176 L HA 0.758 5.100 4.340 0.004 0.000 0.264 176 L C -0.394 176.412 176.870 -0.107 0.000 1.008 176 L CA -0.548 54.207 54.840 -0.141 0.000 0.819 176 L CB 2.388 44.270 42.059 -0.296 0.000 1.339 176 L HN 0.637 nan 8.230 nan 0.000 0.420 177 T N -1.072 113.437 114.554 -0.074 0.000 3.143 177 T HA 0.295 4.647 4.350 0.004 0.000 0.312 177 T C -0.139 174.539 174.700 -0.036 0.000 0.986 177 T CA -0.578 61.492 62.100 -0.050 0.000 1.024 177 T CB 0.737 69.585 68.868 -0.032 0.000 1.030 177 T HN 0.723 nan 8.240 nan 0.000 0.448 178 N N 1.005 119.688 118.700 -0.028 0.000 2.708 178 N HA -0.175 4.567 4.740 0.004 0.000 0.249 178 N C -0.047 175.456 175.510 -0.012 0.000 1.097 178 N CA 0.861 53.904 53.050 -0.012 0.000 0.710 178 N CB -0.752 37.731 38.487 -0.007 0.000 1.032 178 N HN 0.877 nan 8.380 nan 0.000 0.551 179 Q N 1.458 121.238 119.800 -0.033 0.000 2.364 179 Q HA 0.205 4.547 4.340 0.004 0.000 0.267 179 Q C -0.804 175.187 176.000 -0.014 0.000 0.999 179 Q CA 0.513 56.295 55.803 -0.035 0.000 0.886 179 Q CB 0.676 29.361 28.738 -0.089 0.000 1.243 179 Q HN 0.044 nan 8.270 nan 0.000 0.415 180 D N 2.012 122.411 120.400 -0.002 0.000 2.168 180 D HA 0.392 5.034 4.640 0.004 0.000 0.246 180 D C -1.244 175.047 176.300 -0.015 0.000 1.050 180 D CA -0.267 53.736 54.000 0.004 0.000 0.857 180 D CB 1.575 42.383 40.800 0.014 0.000 1.169 180 D HN 0.279 nan 8.370 nan 0.000 0.453 181 V N 4.913 124.809 119.914 -0.029 0.000 2.305 181 V HA 0.232 4.354 4.120 0.004 0.000 0.275 181 V C -1.828 174.180 176.094 -0.144 0.000 1.020 181 V CA -1.269 60.970 62.300 -0.102 0.000 0.811 181 V CB 1.663 33.466 31.823 -0.032 0.000 1.031 181 V HN 0.420 nan 8.190 nan 0.000 0.439 182 P HA 0.079 nan 4.420 nan 0.000 0.242 182 P C -0.616 176.750 177.300 0.110 0.000 1.197 182 P CA 0.709 63.802 63.100 -0.012 0.000 0.765 182 P CB -0.187 31.584 31.700 0.119 0.000 0.936 183 Y N -6.311 114.013 120.300 0.039 0.000 2.638 183 Y HA 0.515 5.067 4.550 0.004 0.000 0.334 183 Y C -3.300 172.623 175.900 0.038 0.000 1.182 183 Y CA -3.742 54.375 58.100 0.030 0.000 1.102 183 Y CB -0.635 37.833 38.460 0.014 0.000 1.343 183 Y HN -0.373 nan 8.280 nan 0.000 0.463 184 P HA 0.093 nan 4.420 nan 0.000 0.256 184 P C -0.623 176.754 177.300 0.129 0.000 1.173 184 P CA 0.939 64.132 63.100 0.155 0.000 0.768 184 P CB 0.377 32.187 31.700 0.183 0.000 0.758 185 T N 1.982 116.544 114.554 0.013 0.000 2.886 185 T HA 0.345 4.698 4.350 0.004 0.000 0.292 185 T C -0.286 174.348 174.700 -0.110 0.000 1.012 185 T CA -0.504 61.532 62.100 -0.108 0.000 0.982 185 T CB 1.153 69.835 68.868 -0.309 0.000 1.018 185 T HN 0.083 nan 8.240 nan 0.000 0.451 186 S N 3.157 118.757 115.700 -0.168 0.000 2.567 186 S HA 0.312 4.785 4.470 0.004 0.000 0.262 186 S C -0.554 173.943 174.600 -0.172 0.000 1.237 186 S CA -0.689 57.453 58.200 -0.096 0.000 1.093 186 S CB -0.546 62.624 63.200 -0.051 0.000 1.095 186 S HN 0.574 nan 8.310 nan 0.000 0.489 187 Y N 3.398 123.669 120.300 -0.048 0.000 2.643 187 Y HA 0.295 4.847 4.550 0.003 0.000 0.353 187 Y C 1.049 176.909 175.900 -0.067 0.000 1.257 187 Y CA 0.007 58.072 58.100 -0.058 0.000 1.779 187 Y CB -0.506 37.937 38.460 -0.027 0.000 1.495 187 Y HN 0.702 nan 8.280 nan 0.000 0.466 188 A N 0.987 123.787 122.820 -0.033 0.000 2.248 188 A HA 0.631 4.953 4.320 0.004 0.000 0.316 188 A C 0.971 178.481 177.584 -0.123 0.000 1.101 188 A CA -0.329 51.662 52.037 -0.077 0.000 0.875 188 A CB 0.463 19.395 19.000 -0.113 0.000 1.207 188 A HN 0.579 nan 8.150 nan 0.000 0.504 189 S N -0.207 115.394 115.700 -0.164 0.000 3.635 189 S HA -0.137 4.336 4.470 0.004 0.000 0.328 189 S C 0.240 174.828 174.600 -0.020 0.000 1.135 189 S CA 0.881 58.944 58.200 -0.229 0.000 0.942 189 S CB -1.608 61.406 63.200 -0.310 0.000 0.930 189 S HN 0.875 nan 8.310 nan 0.000 0.512 190 N N 1.412 120.149 118.700 0.062 0.000 2.463 190 N HA 0.434 5.176 4.740 0.004 0.000 0.270 190 N C -0.064 175.583 175.510 0.229 0.000 1.205 190 N CA 0.049 53.204 53.050 0.175 0.000 0.974 190 N CB 0.786 39.355 38.487 0.137 0.000 1.197 190 N HN 0.507 nan 8.380 nan 0.000 0.504 191 E N -0.054 120.273 120.200 0.212 0.000 2.369 191 E HA 0.318 4.671 4.350 0.004 0.000 0.270 191 E C -1.010 175.608 176.600 0.031 0.000 0.909 191 E CA -0.632 55.871 56.400 0.171 0.000 0.775 191 E CB 1.481 31.314 29.700 0.221 0.000 1.270 191 E HN 0.355 nan 8.360 nan 0.000 0.445 192 F N 2.030 122.028 119.950 0.081 0.000 2.420 192 F HA 0.180 4.709 4.527 0.004 0.000 0.352 192 F C 1.531 177.356 175.800 0.042 0.000 1.108 192 F CA -0.211 57.826 58.000 0.060 0.000 1.162 192 F CB 0.573 39.595 39.000 0.036 0.000 1.118 192 F HN 0.447 nan 8.300 nan 0.000 0.510 193 I N -1.532 119.149 120.570 0.185 0.000 3.265 193 I HA 0.239 4.411 4.170 0.004 0.000 0.282 193 I C 0.490 176.681 176.117 0.123 0.000 1.207 193 I CA 0.434 61.805 61.300 0.117 0.000 1.449 193 I CB -0.013 38.022 38.000 0.058 0.000 1.121 193 I HN 0.479 nan 8.210 nan 0.000 0.442 194 E N 1.103 121.405 120.200 0.171 0.000 3.078 194 E HA 0.251 4.603 4.350 0.004 0.000 0.233 194 E C 0.343 177.025 176.600 0.136 0.000 0.746 194 E CA -0.577 55.902 56.400 0.133 0.000 1.490 194 E CB 0.577 30.349 29.700 0.120 0.000 1.807 194 E HN 0.074 nan 8.360 nan 0.000 0.463 195 E N -0.547 119.705 120.200 0.087 0.000 2.481 195 E HA 0.326 4.678 4.350 0.004 0.000 0.198 195 E C -0.534 176.088 176.600 0.037 0.000 1.027 195 E CA -0.059 56.342 56.400 0.002 0.000 0.900 195 E CB 1.461 31.151 29.700 -0.018 0.000 0.993 195 E HN 0.337 nan 8.360 nan 0.000 0.482 196 A N 0.237 123.179 122.820 0.203 0.000 2.606 196 A HA 0.807 5.129 4.320 0.004 0.000 0.293 196 A C -1.105 176.699 177.584 0.368 0.000 1.082 196 A CA -0.129 52.092 52.037 0.306 0.000 0.685 196 A CB 1.519 20.627 19.000 0.181 0.000 1.284 196 A HN 0.066 nan 8.150 nan 0.000 0.408 197 A N -0.235 122.810 122.820 0.376 0.000 2.414 197 A HA 1.081 5.403 4.320 0.004 0.000 0.278 197 A C -0.125 177.592 177.584 0.223 0.000 1.228 197 A CA -0.238 51.926 52.037 0.212 0.000 0.857 197 A CB 1.340 20.360 19.000 0.033 0.000 1.389 197 A HN 2.700 nan 8.150 nan 0.000 0.452 198 A N -0.860 122.084 122.820 0.208 0.000 2.604 198 A HA 0.841 5.163 4.320 0.004 0.000 0.295 198 A C -0.986 176.753 177.584 0.258 0.000 1.067 198 A CA -0.070 52.095 52.037 0.213 0.000 0.683 198 A CB 0.772 19.827 19.000 0.091 0.000 1.281 198 A HN 2.230 nan 8.150 nan 0.000 0.407 199 F N -0.535 119.431 119.950 0.027 0.000 2.773 199 F HA 0.860 5.390 4.527 0.004 0.000 0.314 199 F C -0.521 175.317 175.800 0.063 0.000 1.160 199 F CA -0.110 57.867 58.000 -0.039 0.000 0.920 199 F CB 1.230 40.123 39.000 -0.179 0.000 1.323 199 F HN 1.315 nan 8.300 nan 0.000 0.457 200 S N 0.868 116.573 115.700 0.009 0.000 2.552 200 S HA 0.873 5.346 4.470 0.004 0.000 0.272 200 S C -1.440 173.344 174.600 0.305 0.000 1.150 200 S CA -0.632 57.535 58.200 -0.055 0.000 0.849 200 S CB 1.872 64.968 63.200 -0.174 0.000 1.113 200 S HN 1.758 nan 8.310 nan 0.000 0.458 201 F N -0.763 119.199 119.950 0.021 0.000 2.741 201 F HA 0.761 5.291 4.527 0.004 0.000 0.313 201 F C -0.808 175.027 175.800 0.057 0.000 1.153 201 F CA -1.068 56.972 58.000 0.066 0.000 0.931 201 F CB 0.514 39.599 39.000 0.143 0.000 1.335 201 F HN 0.417 nan 8.300 nan 0.000 0.460 202 D N 0.509 120.988 120.400 0.132 0.000 2.454 202 D HA 0.421 5.064 4.640 0.004 0.000 0.219 202 D C 0.173 176.531 176.300 0.097 0.000 1.081 202 D CA 0.752 54.769 54.000 0.027 0.000 0.867 202 D CB 1.283 42.107 40.800 0.040 0.000 1.054 202 D HN 0.737 nan 8.370 nan 0.000 0.500 203 A N -0.188 122.788 122.820 0.260 0.000 2.515 203 A HA 0.711 5.033 4.320 0.004 0.000 0.296 203 A C 0.441 178.259 177.584 0.390 0.000 1.094 203 A CA -0.084 52.104 52.037 0.253 0.000 0.718 203 A CB 1.388 20.487 19.000 0.165 0.000 1.307 203 A HN 0.259 nan 8.150 nan 0.000 0.408 207 A N 6.116 128.963 122.820 0.045 0.000 2.249 207 A HA 0.703 5.025 4.320 0.004 0.000 0.314 207 A C -0.472 177.013 177.584 -0.164 0.000 1.290 207 A CA -0.434 51.538 52.037 -0.108 0.000 0.893 207 A CB 0.847 19.723 19.000 -0.207 0.000 1.165 207 A HN 0.402 nan 8.150 nan 0.000 0.530 208 V N 4.958 124.782 119.914 -0.150 0.000 2.455 208 V HA 0.199 4.322 4.120 0.004 0.000 0.273 208 V C 0.056 176.007 176.094 -0.237 0.000 1.045 208 V CA 0.373 62.489 62.300 -0.307 0.000 0.976 208 V CB 0.357 32.019 31.823 -0.269 0.000 0.993 208 V HN 0.675 nan 8.190 nan 0.000 0.475 209 I N 5.494 125.910 120.570 -0.255 0.000 2.406 209 I HA 0.443 4.615 4.170 0.004 0.000 0.290 209 I C -0.179 175.887 176.117 -0.086 0.000 0.999 209 I CA -0.545 60.666 61.300 -0.149 0.000 1.124 209 I CB 1.741 39.670 38.000 -0.119 0.000 1.289 209 I HN 0.537 nan 8.210 nan 0.000 0.441 210 Q N 4.888 124.679 119.800 -0.016 0.000 2.293 210 Q HA 0.572 4.914 4.340 0.004 0.000 0.261 210 Q C -0.707 175.335 176.000 0.071 0.000 0.960 210 Q CA -0.554 55.289 55.803 0.067 0.000 0.882 210 Q CB 2.439 31.233 28.738 0.093 0.000 1.275 210 Q HN 0.819 nan 8.270 nan 0.000 0.445 211 S N 1.786 117.566 115.700 0.134 0.000 2.806 211 S HA 0.856 5.329 4.470 0.004 0.000 0.306 211 S C -1.036 173.666 174.600 0.170 0.000 1.167 211 S CA -1.028 57.263 58.200 0.150 0.000 0.847 211 S CB 2.020 65.322 63.200 0.171 0.000 1.216 211 S HN 0.662 nan 8.310 nan 0.000 0.532 212 K N -0.757 119.751 120.400 0.179 0.000 2.642 212 K HA 0.461 4.783 4.320 0.004 0.000 0.290 212 K C -2.310 174.383 176.600 0.156 0.000 1.006 212 K CA -0.840 55.519 56.287 0.119 0.000 0.869 212 K CB 0.631 33.136 32.500 0.007 0.000 1.499 212 K HN 0.409 nan 8.250 nan 0.000 0.403 213 D N 1.668 122.153 120.400 0.142 0.000 2.313 213 D HA 0.172 4.815 4.640 0.004 0.000 0.247 213 D C -0.237 176.102 176.300 0.066 0.000 1.094 213 D CA -0.195 53.879 54.000 0.123 0.000 0.925 213 D CB 1.198 42.079 40.800 0.135 0.000 1.188 213 D HN 0.396 nan 8.370 nan 0.000 0.430 214 K N 0.000 120.432 120.400 0.054 0.000 2.780 214 K HA 0.000 4.322 4.320 0.004 0.000 0.191 214 K CA 0.000 56.307 56.287 0.034 0.000 0.838 214 K CB 0.000 32.516 32.500 0.027 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543