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 1n2m_1_B DATA FIRST_RESID 6 DATA SEQUENCE NPLHAYFKLP NTVSLVAGSS EGETPLNAFD GALLNAGIGN VNLIRISAIM DATA SEQUENCE PPEAEIVPLP KLPMGALVPT AYGYIISDVP GETISAAISV AIPKDKSLCG DATA SEQUENCE LIMEYEGKCS KKEAEKTVRE MAKIGFEMRG WELDRIESIA VEHTVEKLGC DATA SEQUENCE AFAAAALWYK 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.509 175.510 -0.002 0.000 1.280 6 N CA 0.000 53.050 53.050 0.000 0.000 0.885 6 N CB 0.000 38.487 38.487 0.000 0.000 1.341 7 P HA 0.238 nan 4.420 nan 0.000 0.267 7 P C -0.600 176.704 177.300 0.006 0.000 1.205 7 P CA 0.100 63.205 63.100 0.009 0.000 0.765 7 P CB 0.740 32.448 31.700 0.014 0.000 0.828 8 L N 2.165 123.385 121.223 -0.004 0.000 2.358 8 L HA 0.361 4.696 4.340 -0.008 0.000 0.268 8 L C 0.721 177.628 176.870 0.062 0.000 1.032 8 L CA -0.975 53.837 54.840 -0.047 0.000 0.805 8 L CB 0.485 42.437 42.059 -0.179 0.000 1.253 8 L HN 0.642 nan 8.230 nan 0.000 0.452 9 H N -0.267 118.878 119.070 0.126 0.000 2.861 9 H HA -0.236 4.315 4.556 -0.008 0.000 0.289 9 H C 1.419 176.823 175.328 0.127 0.000 1.176 9 H CA 0.185 56.380 56.048 0.245 0.000 1.146 9 H CB -0.742 29.183 29.762 0.273 0.000 1.330 9 H HN 0.797 nan 8.280 nan 0.000 0.379 10 A N -0.027 122.859 122.820 0.110 0.000 1.917 10 A HA -0.245 4.071 4.320 -0.008 0.000 0.219 10 A C 1.686 179.067 177.584 -0.338 0.000 1.182 10 A CA 1.958 53.961 52.037 -0.056 0.000 0.633 10 A CB -0.640 18.294 19.000 -0.110 0.000 0.819 10 A HN 0.607 nan 8.150 nan 0.000 0.448 11 Y N -2.137 117.790 120.300 -0.622 0.000 2.574 11 Y HA -0.060 4.485 4.550 -0.009 0.000 0.294 11 Y C 1.451 176.862 175.900 -0.814 0.000 1.142 11 Y CA 0.738 58.107 58.100 -1.218 0.000 1.314 11 Y CB -0.158 37.628 38.460 -1.123 0.000 0.991 11 Y HN 0.348 nan 8.280 nan 0.000 0.555 12 F N -0.262 119.628 119.950 -0.100 0.000 2.765 12 F HA 0.116 4.637 4.527 -0.009 0.000 0.302 12 F C 1.003 176.805 175.800 0.003 0.000 1.111 12 F CA -0.026 57.949 58.000 -0.042 0.000 1.359 12 F CB -0.218 38.742 39.000 -0.068 0.000 1.097 12 F HN -0.179 nan 8.300 nan 0.000 0.577 13 K N -0.417 120.080 120.400 0.161 0.000 2.583 13 K HA 0.445 4.760 4.320 -0.008 0.000 0.263 13 K C -0.757 175.970 176.600 0.212 0.000 1.038 13 K CA -1.215 55.169 56.287 0.161 0.000 1.031 13 K CB 0.490 33.066 32.500 0.125 0.000 1.399 13 K HN -0.304 nan 8.250 nan 0.000 0.531 14 L N 2.353 123.649 121.223 0.121 0.000 2.426 14 L HA 0.198 4.533 4.340 -0.008 0.000 0.271 14 L C -2.229 174.561 176.870 -0.132 0.000 1.169 14 L CA -1.689 53.172 54.840 0.036 0.000 0.836 14 L CB -0.348 41.713 42.059 0.003 0.000 1.112 14 L HN 0.365 nan 8.230 nan 0.000 0.465 15 P HA 0.106 nan 4.420 nan 0.000 0.268 15 P C -0.499 176.517 177.300 -0.473 0.000 1.205 15 P CA 0.139 62.678 63.100 -0.935 0.000 0.771 15 P CB 0.417 31.754 31.700 -0.605 0.000 0.858 16 N N -0.975 117.446 118.700 -0.465 0.000 2.200 16 N HA 0.089 4.824 4.740 -0.008 0.000 0.224 16 N C -0.529 174.894 175.510 -0.145 0.000 1.179 16 N CA -0.259 52.662 53.050 -0.215 0.000 0.877 16 N CB -0.061 38.339 38.487 -0.144 0.000 1.072 16 N HN 0.353 nan 8.380 nan 0.000 0.519 17 T N -2.826 111.633 114.554 -0.157 0.000 2.903 17 T HA 0.747 5.092 4.350 -0.008 0.000 0.299 17 T C -1.055 173.636 174.700 -0.015 0.000 1.093 17 T CA -0.755 61.315 62.100 -0.051 0.000 1.002 17 T CB 1.978 70.847 68.868 0.003 0.000 1.127 17 T HN -0.163 nan 8.240 nan 0.000 0.488 18 V N 1.577 121.501 119.914 0.016 0.000 2.760 18 V HA 0.712 4.827 4.120 -0.008 0.000 0.309 18 V C -0.552 175.566 176.094 0.040 0.000 1.077 18 V CA -0.764 61.556 62.300 0.033 0.000 0.910 18 V CB 2.339 34.177 31.823 0.025 0.000 1.008 18 V HN 1.130 nan 8.190 nan 0.000 0.424 19 S N 5.030 120.759 115.700 0.049 0.000 2.561 19 S HA 0.667 5.132 4.470 -0.008 0.000 0.303 19 S C -0.673 173.943 174.600 0.027 0.000 1.110 19 S CA -0.560 57.663 58.200 0.038 0.000 1.034 19 S CB 1.323 64.551 63.200 0.046 0.000 1.010 19 S HN 0.537 nan 8.310 nan 0.000 0.482 20 L N 3.993 125.224 121.223 0.014 0.000 2.265 20 L HA 0.648 4.984 4.340 -0.008 0.000 0.288 20 L C -0.058 176.811 176.870 -0.002 0.000 1.058 20 L CA -0.703 54.137 54.840 -0.000 0.000 0.809 20 L CB 0.662 42.718 42.059 -0.005 0.000 1.179 20 L HN 0.469 nan 8.230 nan 0.000 0.429 21 V N 0.696 120.602 119.914 -0.012 0.000 3.040 21 V HA 1.051 5.167 4.120 -0.008 0.000 0.312 21 V C -0.479 175.600 176.094 -0.025 0.000 1.115 21 V CA -0.579 61.723 62.300 0.003 0.000 0.998 21 V CB 1.884 33.729 31.823 0.036 0.000 1.042 21 V HN 0.850 nan 8.190 nan 0.000 0.433 22 A N 0.856 123.686 122.820 0.018 0.000 2.604 22 A HA 1.062 5.378 4.320 -0.008 0.000 0.295 22 A C -0.234 177.403 177.584 0.089 0.000 1.067 22 A CA -0.091 51.962 52.037 0.026 0.000 0.683 22 A CB 1.553 20.550 19.000 -0.004 0.000 1.281 22 A HN 2.517 nan 8.150 nan 0.000 0.407 23 G N -0.505 108.379 108.800 0.139 0.000 2.523 23 G HA2 0.783 4.738 3.960 -0.008 0.000 0.291 23 G HA3 0.783 4.738 3.960 -0.008 0.000 0.291 23 G C -0.800 174.143 174.900 0.072 0.000 1.450 23 G CA 0.374 45.526 45.100 0.087 0.000 0.790 23 G HN 2.079 nan 8.290 nan 0.000 0.496 24 S N -1.552 114.157 115.700 0.014 0.000 2.607 24 S HA 0.919 5.384 4.470 -0.008 0.000 0.273 24 S C -0.711 173.802 174.600 -0.145 0.000 1.148 24 S CA -0.100 58.059 58.200 -0.069 0.000 0.833 24 S CB 1.918 65.139 63.200 0.035 0.000 1.130 24 S HN 2.156 nan 8.310 nan 0.000 0.470 25 S N -0.045 115.437 115.700 -0.363 0.000 2.586 25 S HA 0.417 4.883 4.470 -0.008 0.000 0.277 25 S C -1.964 172.460 174.600 -0.295 0.000 1.131 25 S CA -0.618 57.441 58.200 -0.236 0.000 0.848 25 S CB 1.383 64.496 63.200 -0.146 0.000 1.091 25 S HN 0.740 nan 8.310 nan 0.000 0.453 26 E N 0.702 120.860 120.200 -0.070 0.000 2.314 26 E HA 0.654 4.999 4.350 -0.008 0.000 0.262 26 E C 0.269 176.857 176.600 -0.020 0.000 1.093 26 E CA -0.283 56.121 56.400 0.007 0.000 0.908 26 E CB 1.495 31.252 29.700 0.094 0.000 1.091 26 E HN 0.849 nan 8.360 nan 0.000 0.425 27 G N 0.208 109.008 108.800 -0.001 0.000 2.720 27 G HA2 0.196 4.151 3.960 -0.008 0.000 0.295 27 G HA3 0.196 4.151 3.960 -0.008 0.000 0.295 27 G C -0.021 174.884 174.900 0.008 0.000 1.437 27 G CA -0.495 44.602 45.100 -0.005 0.000 0.886 27 G HN 0.373 nan 8.290 nan 0.000 0.509 28 E N -0.736 119.466 120.200 0.004 0.000 2.358 28 E HA 0.032 4.378 4.350 -0.008 0.000 0.195 28 E C 1.057 177.663 176.600 0.009 0.000 1.010 28 E CA 1.249 57.653 56.400 0.007 0.000 0.856 28 E CB 0.255 29.957 29.700 0.002 0.000 0.795 28 E HN 0.598 nan 8.360 nan 0.000 0.504 29 T N -3.857 110.702 114.554 0.008 0.000 2.864 29 T HA 0.240 4.585 4.350 -0.008 0.000 0.299 29 T C -2.594 172.117 174.700 0.019 0.000 1.166 29 T CA -1.978 60.128 62.100 0.011 0.000 1.007 29 T CB 2.103 70.973 68.868 0.003 0.000 1.219 29 T HN -0.386 nan 8.240 nan 0.000 0.506 30 P HA -0.077 nan 4.420 nan 0.000 0.215 30 P C 1.692 179.020 177.300 0.048 0.000 1.157 30 P CA 0.481 63.608 63.100 0.046 0.000 0.874 30 P CB 0.011 31.736 31.700 0.041 0.000 0.790 31 L N -0.426 120.803 121.223 0.010 0.000 2.083 31 L HA -0.139 4.197 4.340 -0.008 0.000 0.209 31 L C 1.649 178.543 176.870 0.040 0.000 1.083 31 L CA 1.952 56.794 54.840 0.002 0.000 0.752 31 L CB -1.601 40.435 42.059 -0.039 0.000 0.899 31 L HN -0.091 nan 8.230 nan 0.000 0.433 32 N N -0.798 117.910 118.700 0.013 0.000 2.244 32 N HA -0.112 4.623 4.740 -0.008 0.000 0.183 32 N C 1.816 177.316 175.510 -0.017 0.000 1.016 32 N CA 1.064 54.110 53.050 -0.006 0.000 0.866 32 N CB -0.201 38.280 38.487 -0.010 0.000 0.980 32 N HN 0.506 nan 8.380 nan 0.000 0.430 33 A N 0.426 123.248 122.820 0.003 0.000 1.897 33 A HA -0.107 4.209 4.320 -0.008 0.000 0.215 33 A C 1.935 179.492 177.584 -0.045 0.000 1.181 33 A CA 0.815 52.838 52.037 -0.023 0.000 0.620 33 A CB -0.821 18.182 19.000 0.005 0.000 0.821 33 A HN 0.369 nan 8.150 nan 0.000 0.443 34 F N 1.238 121.095 119.950 -0.156 0.000 2.102 34 F HA -0.199 4.314 4.527 -0.023 0.000 0.298 34 F C 1.922 177.521 175.800 -0.336 0.000 1.105 34 F CA 2.227 60.073 58.000 -0.257 0.000 1.239 34 F CB -0.323 38.496 39.000 -0.302 0.000 0.991 34 F HN 0.358 nan 8.300 nan 0.000 0.474 35 D N -0.242 120.084 120.400 -0.123 0.000 2.123 35 D HA -0.140 4.495 4.640 -0.008 0.000 0.196 35 D C 2.448 178.579 176.300 -0.282 0.000 0.992 35 D CA 1.680 55.550 54.000 -0.216 0.000 0.833 35 D CB -0.853 39.896 40.800 -0.086 0.000 0.954 35 D HN 0.353 nan 8.370 nan 0.000 0.455 36 G N -0.052 108.624 108.800 -0.207 0.000 2.422 36 G HA2 -0.168 3.787 3.960 -0.008 0.000 0.218 36 G HA3 -0.168 3.787 3.960 -0.008 0.000 0.218 36 G C 1.710 176.464 174.900 -0.243 0.000 1.146 36 G CA 1.144 46.134 45.100 -0.183 0.000 0.769 36 G HN 0.440 nan 8.290 nan 0.000 0.547 37 A N 0.353 122.971 122.820 -0.335 0.000 1.898 37 A HA 0.109 4.425 4.320 -0.008 0.000 0.216 37 A C 2.356 179.658 177.584 -0.471 0.000 1.181 37 A CA 1.368 53.196 52.037 -0.347 0.000 0.620 37 A CB -0.411 18.378 19.000 -0.352 0.000 0.819 37 A HN 0.282 nan 8.150 nan 0.000 0.442 38 L N -0.346 120.387 121.223 -0.817 0.000 2.012 38 L HA -0.173 4.163 4.340 -0.008 0.000 0.210 38 L C 2.534 179.175 176.870 -0.380 0.000 1.073 38 L CA 1.530 55.879 54.840 -0.820 0.000 0.748 38 L CB -0.739 40.775 42.059 -0.910 0.000 0.891 38 L HN 0.375 nan 8.230 nan 0.000 0.431 39 L N -0.754 120.288 121.223 -0.301 0.000 2.017 39 L HA -0.258 4.077 4.340 -0.008 0.000 0.208 39 L C 2.421 179.214 176.870 -0.129 0.000 1.073 39 L CA 1.568 56.299 54.840 -0.181 0.000 0.745 39 L CB -0.645 41.324 42.059 -0.149 0.000 0.894 39 L HN 0.477 nan 8.230 nan 0.000 0.432 40 N N 0.281 118.905 118.700 -0.127 0.000 2.289 40 N HA -0.157 4.578 4.740 -0.008 0.000 0.184 40 N C 1.627 177.114 175.510 -0.039 0.000 1.016 40 N CA 1.235 54.244 53.050 -0.069 0.000 0.872 40 N CB 0.210 38.662 38.487 -0.058 0.000 0.973 40 N HN 0.328 nan 8.380 nan 0.000 0.433 41 A N -0.196 122.599 122.820 -0.042 0.000 2.169 41 A HA 0.287 4.603 4.320 -0.008 0.000 0.212 41 A C 1.484 179.067 177.584 -0.001 0.000 1.153 41 A CA 1.050 53.103 52.037 0.026 0.000 0.756 41 A CB -0.286 18.809 19.000 0.158 0.000 0.813 41 A HN 0.435 nan 8.150 nan 0.000 0.471 42 G N -1.339 107.434 108.800 -0.045 0.000 2.157 42 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.239 42 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.239 42 G C 0.406 175.266 174.900 -0.067 0.000 0.982 42 G CA 0.279 45.350 45.100 -0.048 0.000 0.650 42 G HN 0.853 nan 8.290 nan 0.000 0.527 43 I N 0.952 121.469 120.570 -0.089 0.000 3.491 43 I HA 0.417 4.583 4.170 -0.008 0.000 0.332 43 I C 1.697 177.705 176.117 -0.182 0.000 1.565 43 I CA 0.443 61.676 61.300 -0.111 0.000 1.050 43 I CB -0.189 37.784 38.000 -0.045 0.000 1.348 43 I HN 0.081 nan 8.210 nan 0.000 0.506 44 G N 0.738 109.426 108.800 -0.187 0.000 2.650 44 G HA2 -0.094 3.861 3.960 -0.008 0.000 0.214 44 G HA3 -0.094 3.861 3.960 -0.008 0.000 0.214 44 G C 0.810 175.616 174.900 -0.157 0.000 1.136 44 G CA 0.198 45.169 45.100 -0.214 0.000 0.789 44 G HN 0.371 nan 8.290 nan 0.000 0.536 45 N N 0.236 118.859 118.700 -0.129 0.000 2.275 45 N HA 0.171 4.907 4.740 -0.008 0.000 0.236 45 N C -0.099 175.350 175.510 -0.102 0.000 1.154 45 N CA 0.046 53.034 53.050 -0.103 0.000 0.866 45 N CB 1.637 40.072 38.487 -0.086 0.000 1.093 45 N HN 0.290 nan 8.380 nan 0.000 0.515 46 V N -2.513 117.331 119.914 -0.116 0.000 3.074 46 V HA 0.562 4.678 4.120 -0.008 0.000 0.314 46 V C -0.263 175.785 176.094 -0.077 0.000 1.117 46 V CA -1.165 61.066 62.300 -0.114 0.000 1.014 46 V CB 2.221 33.938 31.823 -0.176 0.000 1.057 46 V HN -0.108 nan 8.190 nan 0.000 0.438 47 N N 2.369 121.044 118.700 -0.041 0.000 2.408 47 N HA 0.442 5.177 4.740 -0.008 0.000 0.257 47 N C -0.749 174.787 175.510 0.042 0.000 1.064 47 N CA -0.135 52.918 53.050 0.006 0.000 0.952 47 N CB 1.353 39.859 38.487 0.031 0.000 1.093 47 N HN 0.650 nan 8.380 nan 0.000 0.490 48 L N 3.671 124.934 121.223 0.068 0.000 2.290 48 L HA 0.373 4.709 4.340 -0.008 0.000 0.284 48 L C 0.256 177.261 176.870 0.224 0.000 1.078 48 L CA -0.377 54.557 54.840 0.157 0.000 0.815 48 L CB 0.843 42.998 42.059 0.159 0.000 1.162 48 L HN 0.260 nan 8.230 nan 0.000 0.435 49 I N 4.436 125.141 120.570 0.226 0.000 2.337 49 I HA 0.256 4.422 4.170 -0.008 0.000 0.285 49 I C 0.492 176.734 176.117 0.208 0.000 1.041 49 I CA -0.365 61.051 61.300 0.193 0.000 1.199 49 I CB 1.100 39.197 38.000 0.162 0.000 1.370 49 I HN 0.656 nan 8.210 nan 0.000 0.470 50 R N 6.963 127.580 120.500 0.195 0.000 2.484 50 R HA 0.300 4.635 4.340 -0.008 0.000 0.293 50 R C -0.263 176.047 176.300 0.018 0.000 1.023 50 R CA 0.145 56.273 56.100 0.047 0.000 1.037 50 R CB 0.423 30.632 30.300 -0.152 0.000 0.951 50 R HN 0.682 nan 8.270 nan 0.000 0.418 51 I N 0.696 121.272 120.570 0.010 0.000 2.910 51 I HA 0.335 4.500 4.170 -0.008 0.000 0.310 51 I C 1.029 177.141 176.117 -0.008 0.000 1.043 51 I CA -0.850 60.463 61.300 0.020 0.000 1.053 51 I CB 2.324 40.357 38.000 0.055 0.000 1.242 51 I HN 0.598 nan 8.210 nan 0.000 0.452 52 S N 2.909 118.611 115.700 0.004 0.000 2.474 52 S HA 0.193 4.658 4.470 -0.008 0.000 0.235 52 S C 1.004 175.610 174.600 0.008 0.000 0.997 52 S CA 0.249 58.449 58.200 -0.001 0.000 0.949 52 S CB -0.514 62.690 63.200 0.007 0.000 0.766 52 S HN 2.157 nan 8.310 nan 0.000 0.517 53 A N 0.433 123.267 122.820 0.023 0.000 2.385 53 A HA 0.126 4.442 4.320 -0.008 0.000 0.266 53 A C -0.458 177.157 177.584 0.052 0.000 1.293 53 A CA -0.149 51.910 52.037 0.035 0.000 0.687 53 A CB -1.936 17.080 19.000 0.026 0.000 1.272 53 A HN 0.454 nan 8.150 nan 0.000 0.310 54 I N 2.892 123.499 120.570 0.061 0.000 2.548 54 I HA 0.373 4.539 4.170 -0.008 0.000 0.287 54 I C 0.216 176.380 176.117 0.078 0.000 1.103 54 I CA -0.404 60.947 61.300 0.084 0.000 1.049 54 I CB 1.855 39.906 38.000 0.085 0.000 1.232 54 I HN 0.848 nan 8.210 nan 0.000 0.429 55 M N 8.574 128.230 119.600 0.094 0.000 2.143 55 M HA 0.380 4.856 4.480 -0.008 0.000 0.348 55 M C -2.346 173.992 176.300 0.064 0.000 1.375 55 M CA -0.996 54.345 55.300 0.068 0.000 1.124 55 M CB 0.895 33.540 32.600 0.075 0.000 1.669 55 M HN 0.151 nan 8.290 nan 0.000 0.469 56 P HA 0.120 nan 4.420 nan 0.000 0.265 56 P C -2.570 174.736 177.300 0.010 0.000 1.187 56 P CA -0.485 62.624 63.100 0.014 0.000 0.766 56 P CB -0.241 31.447 31.700 -0.021 0.000 0.820 57 P HA -0.062 nan 4.420 nan 0.000 0.265 57 P C 0.215 177.501 177.300 -0.023 0.000 1.187 57 P CA 0.948 64.037 63.100 -0.019 0.000 0.766 57 P CB 0.093 31.768 31.700 -0.041 0.000 0.820 58 E N -1.698 118.488 120.200 -0.023 0.000 3.916 58 E HA -0.237 4.108 4.350 -0.008 0.000 0.331 58 E C 0.352 176.940 176.600 -0.021 0.000 0.729 58 E CA 1.353 57.740 56.400 -0.022 0.000 1.222 58 E CB -2.046 27.639 29.700 -0.026 0.000 1.633 58 E HN 0.621 nan 8.360 nan 0.000 0.437 59 A N 0.971 123.779 122.820 -0.019 0.000 2.366 59 A HA 0.393 4.709 4.320 -0.008 0.000 0.249 59 A C 0.341 177.918 177.584 -0.012 0.000 1.084 59 A CA 0.233 52.253 52.037 -0.027 0.000 0.794 59 A CB 0.602 19.583 19.000 -0.032 0.000 1.034 59 A HN 0.164 nan 8.150 nan 0.000 0.491 60 E N 0.805 120.996 120.200 -0.014 0.000 2.238 60 E HA 0.515 4.860 4.350 -0.008 0.000 0.267 60 E C -1.232 175.371 176.600 0.005 0.000 0.887 60 E CA -0.617 55.782 56.400 -0.002 0.000 0.769 60 E CB 1.141 30.840 29.700 -0.001 0.000 1.187 60 E HN 0.583 nan 8.360 nan 0.000 0.416 61 I N 4.770 125.345 120.570 0.010 0.000 2.396 61 I HA 0.146 4.312 4.170 -0.008 0.000 0.289 61 I C 0.010 176.137 176.117 0.017 0.000 1.056 61 I CA -0.343 60.965 61.300 0.014 0.000 1.365 61 I CB 0.629 38.635 38.000 0.010 0.000 1.407 61 I HN 0.286 nan 8.210 nan 0.000 0.509 62 V N 4.693 124.622 119.914 0.025 0.000 3.040 62 V HA 0.675 4.790 4.120 -0.008 0.000 0.312 62 V C -2.776 173.338 176.094 0.033 0.000 1.115 62 V CA -2.610 59.708 62.300 0.030 0.000 0.998 62 V CB 1.538 33.385 31.823 0.040 0.000 1.042 62 V HN 0.409 nan 8.190 nan 0.000 0.433 63 P HA 0.229 nan 4.420 nan 0.000 0.269 63 P C -0.412 176.909 177.300 0.036 0.000 1.215 63 P CA -0.298 62.818 63.100 0.027 0.000 0.780 63 P CB 0.292 32.006 31.700 0.024 0.000 0.898 64 L N 5.009 126.249 121.223 0.028 0.000 2.628 64 L HA 0.092 4.428 4.340 -0.008 0.000 0.274 64 L C -1.764 175.125 176.870 0.032 0.000 1.209 64 L CA -0.495 54.360 54.840 0.026 0.000 0.930 64 L CB -0.806 41.257 42.059 0.005 0.000 1.183 64 L HN 0.348 nan 8.230 nan 0.000 0.492 65 P HA 0.096 nan 4.420 nan 0.000 0.277 65 P C -1.323 175.996 177.300 0.032 0.000 1.271 65 P CA -0.810 62.338 63.100 0.081 0.000 0.795 65 P CB 0.541 32.352 31.700 0.185 0.000 1.101 66 K N 1.364 121.795 120.400 0.051 0.000 2.336 66 K HA 0.197 4.512 4.320 -0.008 0.000 0.290 66 K C -0.390 176.209 176.600 -0.001 0.000 1.067 66 K CA -0.182 56.116 56.287 0.019 0.000 0.962 66 K CB -0.637 31.887 32.500 0.040 0.000 1.008 66 K HN 0.367 nan 8.250 nan 0.000 0.467 67 L N 6.472 127.634 121.223 -0.103 0.000 2.312 67 L HA 0.357 4.692 4.340 -0.008 0.000 0.281 67 L C -1.921 174.863 176.870 -0.144 0.000 1.070 67 L CA -2.405 52.295 54.840 -0.234 0.000 0.805 67 L CB 1.042 42.855 42.059 -0.409 0.000 1.174 67 L HN 0.541 nan 8.230 nan 0.000 0.434 68 P HA 0.180 nan 4.420 nan 0.000 0.276 68 P C -0.400 176.846 177.300 -0.091 0.000 1.235 68 P CA -0.192 62.876 63.100 -0.054 0.000 0.772 68 P CB 0.516 32.218 31.700 0.003 0.000 0.871 69 M N 2.090 121.649 119.600 -0.068 0.000 2.251 69 M HA 0.140 4.615 4.480 -0.008 0.000 0.343 69 M C 1.489 177.754 176.300 -0.057 0.000 1.245 69 M CA 1.284 56.542 55.300 -0.070 0.000 1.061 69 M CB -0.435 32.133 32.600 -0.053 0.000 1.723 69 M HN 0.826 nan 8.290 nan 0.000 0.449 70 G N 1.522 110.285 108.800 -0.062 0.000 2.195 70 G HA2 -0.200 3.755 3.960 -0.008 0.000 0.246 70 G HA3 -0.200 3.755 3.960 -0.008 0.000 0.246 70 G C 0.277 175.161 174.900 -0.025 0.000 0.984 70 G CA -0.019 45.059 45.100 -0.036 0.000 0.633 70 G HN 1.098 nan 8.290 nan 0.000 0.525 71 A N 0.347 123.128 122.820 -0.065 0.000 2.561 71 A HA 0.507 4.823 4.320 -0.008 0.000 0.234 71 A C 0.854 178.437 177.584 -0.001 0.000 1.055 71 A CA 0.508 52.517 52.037 -0.047 0.000 0.756 71 A CB 0.105 18.925 19.000 -0.300 0.000 0.986 71 A HN 1.009 nan 8.150 nan 0.000 0.505 72 L N 3.510 124.820 121.223 0.144 0.000 2.375 72 L HA 0.200 4.535 4.340 -0.008 0.000 0.276 72 L C -0.587 176.449 176.870 0.277 0.000 1.162 72 L CA -0.458 54.489 54.840 0.178 0.000 0.991 72 L CB 0.051 42.228 42.059 0.197 0.000 1.315 72 L HN 0.402 nan 8.230 nan 0.000 0.431 73 V N 4.580 124.586 119.914 0.155 0.000 2.368 73 V HA 0.205 4.320 4.120 -0.008 0.000 0.266 73 V C -1.994 174.240 176.094 0.233 0.000 1.045 73 V CA -1.701 60.718 62.300 0.199 0.000 0.899 73 V CB 0.926 32.742 31.823 -0.012 0.000 1.006 73 V HN 0.492 nan 8.190 nan 0.000 0.470 74 P HA 0.200 nan 4.420 nan 0.000 0.265 74 P C -0.392 177.024 177.300 0.193 0.000 1.222 74 P CA 0.429 63.653 63.100 0.207 0.000 0.767 74 P CB 0.262 32.069 31.700 0.179 0.000 0.801 75 T N 2.439 117.120 114.554 0.212 0.000 2.928 75 T HA 0.614 4.960 4.350 -0.008 0.000 0.296 75 T C -0.475 174.368 174.700 0.238 0.000 1.000 75 T CA -0.527 61.724 62.100 0.251 0.000 0.989 75 T CB 1.639 70.721 68.868 0.356 0.000 1.005 75 T HN 0.211 nan 8.240 nan 0.000 0.442 76 A N 3.467 126.381 122.820 0.157 0.000 2.289 76 A HA 0.815 5.130 4.320 -0.008 0.000 0.298 76 A C -0.869 176.795 177.584 0.134 0.000 1.208 76 A CA -0.540 51.535 52.037 0.064 0.000 0.845 76 A CB -0.046 18.979 19.000 0.040 0.000 1.125 76 A HN 0.907 nan 8.150 nan 0.000 0.517 77 Y N -0.377 119.954 120.300 0.051 0.000 2.609 77 Y HA 0.774 5.365 4.550 0.068 0.000 0.336 77 Y C -0.110 175.830 175.900 0.066 0.000 1.129 77 Y CA -0.996 57.091 58.100 -0.023 0.000 1.040 77 Y CB 0.840 39.294 38.460 -0.010 0.000 1.310 77 Y HN 0.856 nan 8.280 nan 0.000 0.460 78 G N 0.961 109.898 108.800 0.229 0.000 2.542 78 G HA2 0.617 4.573 3.960 -0.008 0.000 0.311 78 G HA3 0.617 4.573 3.960 -0.008 0.000 0.311 78 G C -2.220 172.896 174.900 0.361 0.000 1.298 78 G CA -1.021 44.205 45.100 0.209 0.000 0.973 78 G HN 1.178 nan 8.290 nan 0.000 0.487 79 Y N -0.058 120.396 120.300 0.257 0.000 2.609 79 Y HA 0.800 5.335 4.550 -0.024 0.000 0.336 79 Y C -1.633 174.373 175.900 0.177 0.000 1.129 79 Y CA -1.680 56.606 58.100 0.310 0.000 1.040 79 Y CB 1.851 40.694 38.460 0.638 0.000 1.310 79 Y HN 0.668 nan 8.280 nan 0.000 0.460 80 I N 3.978 124.601 120.570 0.088 0.000 2.607 80 I HA 0.610 4.776 4.170 -0.008 0.000 0.290 80 I C -1.915 174.274 176.117 0.120 0.000 1.129 80 I CA -1.004 60.268 61.300 -0.046 0.000 1.042 80 I CB 1.592 39.546 38.000 -0.076 0.000 1.242 80 I HN 0.759 nan 8.210 nan 0.000 0.421 81 I N 6.221 126.854 120.570 0.105 0.000 2.433 81 I HA 0.462 4.628 4.170 -0.008 0.000 0.292 81 I C -0.404 175.755 176.117 0.071 0.000 1.001 81 I CA -0.462 60.917 61.300 0.132 0.000 1.119 81 I CB 2.006 40.118 38.000 0.187 0.000 1.289 81 I HN 0.510 nan 8.210 nan 0.000 0.438 82 S N 3.508 119.250 115.700 0.071 0.000 2.541 82 S HA 0.379 4.845 4.470 -0.008 0.000 0.280 82 S C -0.628 174.009 174.600 0.061 0.000 1.112 82 S CA -0.693 57.541 58.200 0.058 0.000 0.925 82 S CB 1.387 64.623 63.200 0.059 0.000 1.067 82 S HN 0.737 nan 8.310 nan 0.000 0.479 83 D N 2.797 123.225 120.400 0.047 0.000 2.593 83 D HA 0.165 4.801 4.640 -0.008 0.000 0.241 83 D C -0.338 175.984 176.300 0.036 0.000 1.257 83 D CA -0.123 53.903 54.000 0.043 0.000 0.828 83 D CB 0.068 40.888 40.800 0.034 0.000 1.049 83 D HN 0.226 nan 8.370 nan 0.000 0.490 84 V N 1.670 121.607 119.914 0.037 0.000 2.318 84 V HA 0.322 4.438 4.120 -0.008 0.000 0.271 84 V C -2.214 173.898 176.094 0.030 0.000 1.030 84 V CA -1.682 60.635 62.300 0.029 0.000 0.844 84 V CB 1.222 33.060 31.823 0.024 0.000 1.015 84 V HN -0.046 nan 8.190 nan 0.000 0.460 85 P HA 0.177 nan 4.420 nan 0.000 0.264 85 P C 1.118 178.425 177.300 0.011 0.000 1.183 85 P CA 1.415 64.527 63.100 0.019 0.000 0.763 85 P CB 0.669 32.377 31.700 0.014 0.000 0.807 86 G N 1.776 110.578 108.800 0.003 0.000 2.234 86 G HA2 -0.310 3.646 3.960 -0.008 0.000 0.260 86 G HA3 -0.310 3.646 3.960 -0.008 0.000 0.260 86 G C 0.294 175.193 174.900 -0.001 0.000 0.987 86 G CA 0.077 45.173 45.100 -0.006 0.000 0.625 86 G HN 0.630 nan 8.290 nan 0.000 0.532 87 E N 1.348 121.556 120.200 0.013 0.000 2.344 87 E HA 0.423 4.768 4.350 -0.008 0.000 0.270 87 E C -0.231 176.384 176.600 0.025 0.000 1.021 87 E CA 0.175 56.587 56.400 0.020 0.000 0.887 87 E CB 0.287 30.003 29.700 0.028 0.000 0.997 87 E HN 0.137 nan 8.360 nan 0.000 0.429 88 T N 6.171 120.738 114.554 0.022 0.000 2.733 88 T HA 0.353 4.698 4.350 -0.008 0.000 0.294 88 T C 0.064 174.791 174.700 0.045 0.000 0.956 88 T CA -0.467 61.650 62.100 0.028 0.000 0.987 88 T CB -0.080 68.798 68.868 0.017 0.000 0.920 88 T HN 0.417 nan 8.240 nan 0.000 0.470 89 I N 0.861 121.475 120.570 0.073 0.000 2.562 89 I HA 0.883 5.048 4.170 -0.008 0.000 0.301 89 I C -0.092 176.069 176.117 0.073 0.000 1.003 89 I CA -0.886 60.453 61.300 0.064 0.000 1.127 89 I CB 2.202 40.245 38.000 0.072 0.000 1.304 89 I HN 0.573 nan 8.210 nan 0.000 0.446 90 S N 3.466 119.189 115.700 0.037 0.000 2.595 90 S HA 0.957 5.422 4.470 -0.008 0.000 0.281 90 S C -0.754 173.847 174.600 0.003 0.000 1.117 90 S CA -0.702 57.526 58.200 0.046 0.000 0.873 90 S CB 1.949 65.190 63.200 0.068 0.000 1.108 90 S HN 1.258 nan 8.310 nan 0.000 0.477 91 A N 0.465 123.303 122.820 0.030 0.000 2.486 91 A HA 0.985 5.301 4.320 -0.008 0.000 0.300 91 A C -0.507 177.096 177.584 0.032 0.000 1.048 91 A CA -0.498 51.542 52.037 0.005 0.000 0.696 91 A CB 1.339 20.355 19.000 0.026 0.000 1.278 91 A HN 1.976 nan 8.150 nan 0.000 0.405 92 A N 0.967 123.819 122.820 0.053 0.000 2.556 92 A HA 0.865 5.180 4.320 -0.008 0.000 0.294 92 A C -1.464 176.141 177.584 0.035 0.000 1.091 92 A CA -0.374 51.697 52.037 0.058 0.000 0.704 92 A CB 1.235 20.303 19.000 0.113 0.000 1.300 92 A HN 1.724 nan 8.150 nan 0.000 0.406 93 I N 0.760 121.333 120.570 0.005 0.000 2.686 93 I HA 0.725 4.890 4.170 -0.008 0.000 0.295 93 I C -0.188 175.925 176.117 -0.006 0.000 1.114 93 I CA 0.261 61.557 61.300 -0.007 0.000 1.038 93 I CB 2.380 40.355 38.000 -0.042 0.000 1.238 93 I HN 0.988 nan 8.210 nan 0.000 0.420 94 S N 5.622 121.318 115.700 -0.007 0.000 2.564 94 S HA 0.902 5.367 4.470 -0.008 0.000 0.274 94 S C -1.630 172.954 174.600 -0.027 0.000 1.124 94 S CA -0.674 57.512 58.200 -0.024 0.000 0.869 94 S CB 1.893 65.071 63.200 -0.037 0.000 1.105 94 S HN 0.457 nan 8.310 nan 0.000 0.472 95 V N 1.372 121.260 119.914 -0.043 0.000 2.524 95 V HA 0.768 4.883 4.120 -0.008 0.000 0.297 95 V C 0.035 176.066 176.094 -0.104 0.000 1.035 95 V CA -0.533 61.743 62.300 -0.040 0.000 0.867 95 V CB 1.330 33.147 31.823 -0.010 0.000 1.004 95 V HN 1.275 nan 8.190 nan 0.000 0.426 96 A N 6.645 129.352 122.820 -0.189 0.000 2.269 96 A HA 0.784 5.100 4.320 -0.008 0.000 0.302 96 A C -0.349 177.049 177.584 -0.311 0.000 1.266 96 A CA -0.283 51.472 52.037 -0.470 0.000 0.894 96 A CB 0.091 18.477 19.000 -1.023 0.000 1.147 96 A HN 0.785 nan 8.150 nan 0.000 0.537 97 I N 5.429 125.904 120.570 -0.159 0.000 2.331 97 I HA 0.298 4.464 4.170 -0.008 0.000 0.292 97 I C -1.948 174.301 176.117 0.219 0.000 0.998 97 I CA -2.085 59.257 61.300 0.069 0.000 1.267 97 I CB 2.058 40.077 38.000 0.032 0.000 1.386 97 I HN 0.498 nan 8.210 nan 0.000 0.476 98 P HA 0.163 nan 4.420 nan 0.000 0.281 98 P C -0.190 177.200 177.300 0.149 0.000 1.249 98 P CA -0.557 62.793 63.100 0.415 0.000 0.810 98 P CB 1.590 33.380 31.700 0.149 0.000 1.008 99 K N 0.484 120.952 120.400 0.113 0.000 2.025 99 K HA -0.072 4.243 4.320 -0.008 0.000 0.207 99 K C 0.620 177.210 176.600 -0.018 0.000 1.049 99 K CA 1.256 57.568 56.287 0.042 0.000 0.933 99 K CB -0.614 31.909 32.500 0.039 0.000 0.714 99 K HN 0.551 nan 8.250 nan 0.000 0.438 100 D N 2.002 122.357 120.400 -0.075 0.000 2.348 100 D HA -0.026 4.609 4.640 -0.008 0.000 0.259 100 D C 0.543 176.755 176.300 -0.146 0.000 1.296 100 D CA 0.127 54.044 54.000 -0.138 0.000 0.931 100 D CB 0.694 41.350 40.800 -0.239 0.000 1.067 100 D HN -0.169 nan 8.370 nan 0.000 0.503 101 K N 1.623 121.967 120.400 -0.093 0.000 2.515 101 K HA -0.074 4.241 4.320 -0.008 0.000 0.196 101 K C 1.645 178.184 176.600 -0.101 0.000 1.038 101 K CA 0.319 56.561 56.287 -0.076 0.000 0.967 101 K CB -0.248 32.226 32.500 -0.045 0.000 0.780 101 K HN 0.421 nan 8.250 nan 0.000 0.483 102 S N -0.273 115.344 115.700 -0.139 0.000 2.562 102 S HA 0.073 4.538 4.470 -0.008 0.000 0.221 102 S C 0.967 175.443 174.600 -0.207 0.000 0.975 102 S CA -0.225 57.891 58.200 -0.141 0.000 0.918 102 S CB -0.191 62.930 63.200 -0.132 0.000 0.772 102 S HN 0.084 nan 8.310 nan 0.000 0.531 103 L N 1.694 122.726 121.223 -0.319 0.000 2.387 103 L HA 0.493 4.828 4.340 -0.008 0.000 0.266 103 L C 0.764 177.476 176.870 -0.264 0.000 1.059 103 L CA -1.332 53.193 54.840 -0.525 0.000 0.801 103 L CB 1.042 42.426 42.059 -1.125 0.000 1.223 103 L HN 0.395 nan 8.230 nan 0.000 0.456 104 C N -0.720 118.495 119.300 -0.142 0.000 2.362 104 C HA 0.794 5.250 4.460 -0.008 0.000 0.363 104 C C 0.687 175.863 174.990 0.310 0.000 1.220 104 C CA -0.785 58.304 59.018 0.119 0.000 2.379 104 C CB 0.307 28.163 27.740 0.194 0.000 2.351 104 C HN 0.830 nan 8.230 nan 0.000 0.582 105 G N 0.890 109.852 108.800 0.270 0.000 2.400 105 G HA2 0.556 4.512 3.960 -0.008 0.000 0.301 105 G HA3 0.556 4.512 3.960 -0.008 0.000 0.301 105 G C -0.857 174.242 174.900 0.331 0.000 1.154 105 G CA -0.798 44.505 45.100 0.338 0.000 0.852 105 G HN 0.878 nan 8.290 nan 0.000 0.511 106 L N 2.005 123.454 121.223 0.377 0.000 2.272 106 L HA 0.424 4.759 4.340 -0.008 0.000 0.289 106 L C -0.160 176.768 176.870 0.097 0.000 1.032 106 L CA -0.514 54.473 54.840 0.245 0.000 0.810 106 L CB 1.445 43.694 42.059 0.316 0.000 1.205 106 L HN 0.297 nan 8.230 nan 0.000 0.422 107 I N 4.265 124.879 120.570 0.074 0.000 2.336 107 I HA 0.375 4.540 4.170 -0.008 0.000 0.292 107 I C -0.088 176.045 176.117 0.027 0.000 0.991 107 I CA -0.213 61.111 61.300 0.039 0.000 1.227 107 I CB 1.499 39.524 38.000 0.041 0.000 1.366 107 I HN 0.459 nan 8.210 nan 0.000 0.466 108 M N 5.409 125.018 119.600 0.014 0.000 2.535 108 M HA 0.437 4.913 4.480 -0.008 0.000 0.314 108 M C -0.676 175.642 176.300 0.029 0.000 1.153 108 M CA -0.740 54.571 55.300 0.018 0.000 0.924 108 M CB 2.068 34.673 32.600 0.007 0.000 1.710 108 M HN 0.546 nan 8.290 nan 0.000 0.451 109 E N 1.332 121.560 120.200 0.046 0.000 2.312 109 E HA 0.723 5.068 4.350 -0.008 0.000 0.267 109 E C -1.838 174.844 176.600 0.137 0.000 0.894 109 E CA -0.730 55.707 56.400 0.061 0.000 0.773 109 E CB 2.517 32.234 29.700 0.028 0.000 1.241 109 E HN 0.483 nan 8.360 nan 0.000 0.432 110 Y N 0.625 120.914 120.300 -0.018 0.000 2.571 110 Y HA 0.491 5.032 4.550 -0.014 0.000 0.341 110 Y C -1.769 174.125 175.900 -0.010 0.000 1.076 110 Y CA -0.718 57.372 58.100 -0.017 0.000 1.029 110 Y CB 1.863 40.313 38.460 -0.017 0.000 1.308 110 Y HN 0.805 nan 8.280 nan 0.000 0.461 111 E N 3.118 122.730 120.200 -0.979 0.000 2.392 111 E HA 0.747 5.092 4.350 -0.008 0.000 0.279 111 E C -1.305 174.756 176.600 -0.897 0.000 0.964 111 E CA -0.695 55.291 56.400 -0.689 0.000 0.777 111 E CB 1.985 31.488 29.700 -0.329 0.000 1.249 111 E HN 1.115 nan 8.360 nan 0.000 0.449 112 G N 0.878 109.402 108.800 -0.462 0.000 2.316 112 G HA2 0.268 4.223 3.960 -0.008 0.000 0.296 112 G HA3 0.268 4.223 3.960 -0.008 0.000 0.296 112 G C -1.545 173.304 174.900 -0.085 0.000 1.399 112 G CA -1.028 43.915 45.100 -0.263 0.000 0.833 112 G HN 0.306 nan 8.290 nan 0.000 0.565 113 K N 0.587 120.971 120.400 -0.027 0.000 2.142 113 K HA 0.497 4.812 4.320 -0.008 0.000 0.250 113 K C 0.026 176.648 176.600 0.037 0.000 1.148 113 K CA -0.133 56.159 56.287 0.009 0.000 1.040 113 K CB -0.258 32.248 32.500 0.009 0.000 1.569 113 K HN 0.811 nan 8.250 nan 0.000 0.361 114 C N -1.662 117.669 119.300 0.050 0.000 3.293 114 C HA 0.594 5.049 4.460 -0.008 0.000 0.362 114 C C 0.237 175.265 174.990 0.064 0.000 1.539 114 C CA -1.197 57.862 59.018 0.069 0.000 1.201 114 C CB 0.958 28.770 27.740 0.119 0.000 1.770 114 C HN 0.603 nan 8.230 nan 0.000 0.440 115 S N 0.422 116.158 115.700 0.060 0.000 2.645 115 S HA 0.302 4.767 4.470 -0.008 0.000 0.266 115 S C 0.847 175.484 174.600 0.062 0.000 1.258 115 S CA 0.116 58.346 58.200 0.050 0.000 0.990 115 S CB 0.891 64.111 63.200 0.035 0.000 0.967 115 S HN 1.122 nan 8.310 nan 0.000 0.556 116 K N 0.851 121.282 120.400 0.051 0.000 2.057 116 K HA -0.154 4.161 4.320 -0.008 0.000 0.207 116 K C 2.140 178.768 176.600 0.047 0.000 1.049 116 K CA 1.447 57.766 56.287 0.052 0.000 0.931 116 K CB -0.297 32.227 32.500 0.040 0.000 0.714 116 K HN 0.714 nan 8.250 nan 0.000 0.440 117 K N 1.029 121.449 120.400 0.033 0.000 2.002 117 K HA -0.231 4.084 4.320 -0.008 0.000 0.209 117 K C 2.069 178.680 176.600 0.019 0.000 1.048 117 K CA 1.947 58.246 56.287 0.021 0.000 0.930 117 K CB -0.112 32.395 32.500 0.013 0.000 0.714 117 K HN 0.248 nan 8.250 nan 0.000 0.438 118 E N -0.183 120.035 120.200 0.031 0.000 2.077 118 E HA -0.188 4.158 4.350 -0.008 0.000 0.193 118 E C 1.792 178.410 176.600 0.031 0.000 0.989 118 E CA 1.048 57.462 56.400 0.024 0.000 0.800 118 E CB -0.131 29.595 29.700 0.044 0.000 0.746 118 E HN 0.437 nan 8.360 nan 0.000 0.452 119 A N 1.085 123.978 122.820 0.122 0.000 1.902 119 A HA -0.253 4.063 4.320 -0.008 0.000 0.217 119 A C 2.068 179.714 177.584 0.104 0.000 1.181 119 A CA 1.782 53.967 52.037 0.247 0.000 0.623 119 A CB -0.604 18.561 19.000 0.276 0.000 0.818 119 A HN 0.442 nan 8.150 nan 0.000 0.443 120 E N -0.215 120.017 120.200 0.054 0.000 2.072 120 E HA -0.224 4.122 4.350 -0.008 0.000 0.191 120 E C 2.100 178.681 176.600 -0.031 0.000 0.985 120 E CA 1.428 57.837 56.400 0.015 0.000 0.801 120 E CB -0.138 29.570 29.700 0.012 0.000 0.750 120 E HN 0.618 nan 8.360 nan 0.000 0.452 121 K N -0.208 120.166 120.400 -0.044 0.000 2.032 121 K HA -0.146 4.169 4.320 -0.008 0.000 0.209 121 K C 2.014 178.543 176.600 -0.118 0.000 1.048 121 K CA 1.925 58.172 56.287 -0.067 0.000 0.927 121 K CB -0.148 32.318 32.500 -0.057 0.000 0.712 121 K HN 0.089 nan 8.250 nan 0.000 0.441 122 T N 0.696 115.132 114.554 -0.196 0.000 2.708 122 T HA -0.129 4.216 4.350 -0.008 0.000 0.266 122 T C 1.779 176.302 174.700 -0.294 0.000 1.037 122 T CA 1.333 63.225 62.100 -0.347 0.000 1.146 122 T CB -0.226 68.182 68.868 -0.767 0.000 0.865 122 T HN 0.089 nan 8.240 nan 0.000 0.435 123 V N 1.298 121.087 119.914 -0.208 0.000 2.626 123 V HA -0.112 4.004 4.120 -0.008 0.000 0.252 123 V C 2.493 178.544 176.094 -0.071 0.000 1.067 123 V CA 1.547 63.797 62.300 -0.083 0.000 1.081 123 V CB -0.424 31.417 31.823 0.030 0.000 0.686 123 V HN 0.376 nan 8.190 nan 0.000 0.468 124 R N -0.356 120.097 120.500 -0.078 0.000 2.073 124 R HA -0.139 4.197 4.340 -0.008 0.000 0.229 124 R C 2.271 178.522 176.300 -0.083 0.000 1.120 124 R CA 1.520 57.575 56.100 -0.075 0.000 0.967 124 R CB -0.273 29.988 30.300 -0.065 0.000 0.862 124 R HN 0.447 nan 8.270 nan 0.000 0.436 125 E N 1.004 121.151 120.200 -0.088 0.000 2.106 125 E HA -0.130 4.215 4.350 -0.008 0.000 0.192 125 E C 1.820 178.377 176.600 -0.071 0.000 0.984 125 E CA 1.398 57.752 56.400 -0.078 0.000 0.806 125 E CB -0.016 29.633 29.700 -0.086 0.000 0.750 125 E HN 0.207 nan 8.360 nan 0.000 0.458 126 M N -0.508 119.044 119.600 -0.081 0.000 2.159 126 M HA -0.112 4.363 4.480 -0.008 0.000 0.263 126 M C 2.256 178.532 176.300 -0.040 0.000 1.063 126 M CA 1.625 56.891 55.300 -0.057 0.000 1.110 126 M CB -0.210 32.359 32.600 -0.051 0.000 1.374 126 M HN 0.222 nan 8.290 nan 0.000 0.411 127 A N 0.181 122.967 122.820 -0.058 0.000 1.898 127 A HA -0.174 4.142 4.320 -0.008 0.000 0.216 127 A C 2.149 179.676 177.584 -0.094 0.000 1.181 127 A CA 1.731 53.721 52.037 -0.079 0.000 0.620 127 A CB -0.581 18.342 19.000 -0.128 0.000 0.819 127 A HN 0.424 nan 8.150 nan 0.000 0.442 128 K N -0.272 120.073 120.400 -0.090 0.000 2.057 128 K HA -0.089 4.226 4.320 -0.008 0.000 0.207 128 K C 1.806 178.425 176.600 0.032 0.000 1.049 128 K CA 1.547 57.804 56.287 -0.050 0.000 0.931 128 K CB -0.310 32.163 32.500 -0.045 0.000 0.714 128 K HN 0.506 nan 8.250 nan 0.000 0.440 129 I N 0.507 121.080 120.570 0.006 0.000 2.226 129 I HA -0.211 3.955 4.170 -0.008 0.000 0.245 129 I C 2.419 178.550 176.117 0.023 0.000 1.100 129 I CA 1.394 62.700 61.300 0.009 0.000 1.374 129 I CB -0.572 37.419 38.000 -0.015 0.000 1.057 129 I HN 0.378 nan 8.210 nan 0.000 0.413 130 G N 0.508 109.331 108.800 0.038 0.000 2.440 130 G HA2 -0.264 3.691 3.960 -0.008 0.000 0.218 130 G HA3 -0.264 3.691 3.960 -0.008 0.000 0.218 130 G C 1.510 176.443 174.900 0.056 0.000 1.154 130 G CA 0.546 45.666 45.100 0.033 0.000 0.767 130 G HN 0.197 nan 8.290 nan 0.000 0.552 131 F N 0.949 120.833 119.950 -0.111 0.000 2.186 131 F HA 0.065 4.583 4.527 -0.016 0.000 0.299 131 F C 2.540 178.285 175.800 -0.093 0.000 1.090 131 F CA 1.071 59.019 58.000 -0.087 0.000 1.307 131 F CB -0.336 38.694 39.000 0.052 0.000 1.019 131 F HN 0.305 nan 8.300 nan 0.000 0.489 132 E N -0.127 120.139 120.200 0.109 0.000 2.077 132 E HA -0.230 4.116 4.350 -0.008 0.000 0.193 132 E C 2.203 178.777 176.600 -0.043 0.000 0.989 132 E CA 1.221 57.643 56.400 0.036 0.000 0.800 132 E CB -0.128 29.592 29.700 0.032 0.000 0.746 132 E HN 0.343 nan 8.360 nan 0.000 0.452 133 M N -0.179 119.373 119.600 -0.080 0.000 2.279 133 M HA -0.106 4.369 4.480 -0.008 0.000 0.264 133 M C 2.171 178.347 176.300 -0.208 0.000 1.062 133 M CA 1.345 56.573 55.300 -0.120 0.000 1.099 133 M CB 0.046 32.578 32.600 -0.114 0.000 1.394 133 M HN 0.004 nan 8.290 nan 0.000 0.426 134 R N -0.479 119.801 120.500 -0.366 0.000 2.223 134 R HA 0.135 4.471 4.340 -0.008 0.000 0.198 134 R C 1.131 177.208 176.300 -0.372 0.000 0.984 134 R CA 0.632 56.356 56.100 -0.627 0.000 1.018 134 R CB 0.211 29.575 30.300 -1.561 0.000 0.945 134 R HN 0.517 nan 8.270 nan 0.000 0.479 135 G N 0.571 109.267 108.800 -0.174 0.000 2.160 135 G HA2 -0.190 3.765 3.960 -0.008 0.000 0.244 135 G HA3 -0.190 3.765 3.960 -0.008 0.000 0.244 135 G C -0.691 174.322 174.900 0.189 0.000 1.022 135 G CA -0.239 44.873 45.100 0.021 0.000 0.741 135 G HN 0.121 nan 8.290 nan 0.000 0.508 136 W N 0.680 121.873 121.300 -0.179 0.000 2.417 136 W HA 0.630 5.283 4.660 -0.013 0.000 0.317 136 W C 0.578 177.048 176.519 -0.082 0.000 1.121 136 W CA -1.976 55.201 57.345 -0.280 0.000 1.208 136 W CB 0.686 29.681 29.460 -0.774 0.000 1.253 136 W HN 0.313 nan 8.180 nan 0.000 0.533 137 E N 2.058 122.370 120.200 0.186 0.000 2.344 137 E HA 0.201 4.547 4.350 -0.008 0.000 0.270 137 E C -0.910 175.900 176.600 0.351 0.000 1.021 137 E CA -0.589 55.934 56.400 0.205 0.000 0.887 137 E CB 0.781 30.542 29.700 0.101 0.000 0.997 137 E HN 0.322 nan 8.360 nan 0.000 0.429 138 L N 4.511 125.943 121.223 0.349 0.000 2.292 138 L HA 0.193 4.529 4.340 -0.008 0.000 0.284 138 L C 0.228 177.186 176.870 0.147 0.000 1.065 138 L CA 0.492 55.514 54.840 0.303 0.000 0.806 138 L CB 1.481 43.628 42.059 0.146 0.000 1.175 138 L HN 0.748 nan 8.230 nan 0.000 0.431 139 D N 2.787 123.257 120.400 0.117 0.000 2.320 139 D HA 0.136 4.772 4.640 -0.008 0.000 0.228 139 D C 0.003 176.312 176.300 0.015 0.000 0.978 139 D CA 0.824 54.859 54.000 0.059 0.000 0.905 139 D CB 0.388 41.223 40.800 0.058 0.000 1.051 139 D HN 0.631 nan 8.370 nan 0.000 0.471 140 R N -1.159 119.329 120.500 -0.021 0.000 2.765 140 R HA 0.413 4.749 4.340 -0.008 0.000 0.277 140 R C -1.767 174.473 176.300 -0.099 0.000 1.028 140 R CA -0.786 55.286 56.100 -0.048 0.000 0.860 140 R CB 0.293 30.577 30.300 -0.026 0.000 1.270 140 R HN -0.030 nan 8.270 nan 0.000 0.484 141 I N 1.320 121.833 120.570 -0.096 0.000 2.418 141 I HA 0.330 4.495 4.170 -0.008 0.000 0.287 141 I C -0.340 175.736 176.117 -0.069 0.000 1.008 141 I CA -0.729 60.502 61.300 -0.115 0.000 1.104 141 I CB 2.082 40.006 38.000 -0.127 0.000 1.264 141 I HN 0.497 nan 8.210 nan 0.000 0.438 142 E N 5.096 125.261 120.200 -0.058 0.000 2.179 142 E HA 0.621 4.967 4.350 -0.008 0.000 0.275 142 E C -0.881 175.700 176.600 -0.032 0.000 0.945 142 E CA -0.479 55.900 56.400 -0.035 0.000 0.792 142 E CB 2.263 31.949 29.700 -0.023 0.000 1.125 142 E HN 0.687 nan 8.360 nan 0.000 0.397 143 S N 1.881 117.566 115.700 -0.023 0.000 2.588 143 S HA 0.772 5.238 4.470 -0.008 0.000 0.269 143 S C -0.747 173.847 174.600 -0.010 0.000 1.157 143 S CA -0.993 57.197 58.200 -0.018 0.000 0.824 143 S CB 1.132 64.319 63.200 -0.021 0.000 1.126 143 S HN 0.561 nan 8.310 nan 0.000 0.464 144 I N -2.241 118.325 120.570 -0.007 0.000 2.841 144 I HA 0.969 5.134 4.170 -0.008 0.000 0.298 144 I C -0.845 175.274 176.117 0.004 0.000 1.304 144 I CA -1.272 60.027 61.300 -0.001 0.000 1.019 144 I CB 1.470 39.468 38.000 -0.004 0.000 1.282 144 I HN 1.075 nan 8.210 nan 0.000 0.432 145 A N 3.545 126.374 122.820 0.015 0.000 2.532 145 A HA 0.951 5.267 4.320 -0.008 0.000 0.290 145 A C -1.605 175.999 177.584 0.032 0.000 1.143 145 A CA -0.806 51.248 52.037 0.028 0.000 0.728 145 A CB 2.211 21.237 19.000 0.043 0.000 1.317 145 A HN 1.158 nan 8.150 nan 0.000 0.414 146 V N 0.280 120.221 119.914 0.045 0.000 2.969 146 V HA 0.658 4.774 4.120 -0.008 0.000 0.304 146 V C -1.449 174.689 176.094 0.073 0.000 1.192 146 V CA -0.313 62.021 62.300 0.057 0.000 0.962 146 V CB 2.041 33.901 31.823 0.062 0.000 1.045 146 V HN 1.206 nan 8.190 nan 0.000 0.428 147 E N 4.126 124.374 120.200 0.081 0.000 2.312 147 E HA 0.695 5.040 4.350 -0.008 0.000 0.267 147 E C -1.565 175.117 176.600 0.137 0.000 0.894 147 E CA -0.883 55.573 56.400 0.092 0.000 0.773 147 E CB 2.594 32.329 29.700 0.059 0.000 1.241 147 E HN 0.820 nan 8.360 nan 0.000 0.432 148 H N 0.315 119.402 119.070 0.028 0.000 2.877 148 H HA 0.312 4.865 4.556 -0.006 0.000 0.347 148 H C -1.481 173.861 175.328 0.022 0.000 1.042 148 H CA -0.446 55.617 56.048 0.026 0.000 1.276 148 H CB 2.133 31.916 29.762 0.033 0.000 1.681 148 H HN 0.501 nan 8.280 nan 0.000 0.521 149 T N 5.438 119.755 114.554 -0.395 0.000 2.727 149 T HA 0.209 4.554 4.350 -0.008 0.000 0.298 149 T C -0.096 174.415 174.700 -0.315 0.000 0.942 149 T CA -0.611 61.348 62.100 -0.235 0.000 0.997 149 T CB 0.348 69.115 68.868 -0.168 0.000 0.917 149 T HN 0.357 nan 8.240 nan 0.000 0.487 150 V N 4.704 124.591 119.914 -0.046 0.000 2.599 150 V HA 0.018 4.133 4.120 -0.008 0.000 0.300 150 V C 1.360 177.464 176.094 0.016 0.000 1.034 150 V CA 0.494 62.836 62.300 0.071 0.000 1.115 150 V CB 0.363 32.253 31.823 0.112 0.000 0.934 150 V HN 0.921 nan 8.190 nan 0.000 0.485 151 E N 3.143 123.372 120.200 0.048 0.000 2.132 151 E HA 0.027 4.372 4.350 -0.008 0.000 0.193 151 E C 1.567 178.189 176.600 0.038 0.000 0.951 151 E CA 0.470 56.885 56.400 0.025 0.000 0.843 151 E CB 0.528 30.244 29.700 0.027 0.000 0.807 151 E HN 0.684 nan 8.360 nan 0.000 0.467 152 K N -0.703 119.733 120.400 0.059 0.000 2.868 152 K HA 0.278 4.593 4.320 -0.008 0.000 0.197 152 K C -0.625 176.008 176.600 0.055 0.000 1.543 152 K CA 0.015 56.330 56.287 0.046 0.000 1.212 152 K CB 1.199 33.721 32.500 0.037 0.000 1.840 152 K HN -0.052 nan 8.250 nan 0.000 0.571 153 L N 1.426 122.691 121.223 0.070 0.000 2.596 153 L HA 0.543 4.878 4.340 -0.008 0.000 0.265 153 L C -1.336 175.577 176.870 0.070 0.000 0.962 153 L CA -0.657 54.221 54.840 0.064 0.000 0.891 153 L CB 1.816 43.900 42.059 0.042 0.000 1.248 153 L HN 0.290 nan 8.230 nan 0.000 0.410 154 G N 1.994 110.843 108.800 0.083 0.000 2.569 154 G HA2 0.640 4.596 3.960 -0.008 0.000 0.300 154 G HA3 0.640 4.596 3.960 -0.008 0.000 0.300 154 G C -1.890 172.973 174.900 -0.062 0.000 1.269 154 G CA -0.592 44.492 45.100 -0.027 0.000 0.959 154 G HN 0.622 nan 8.290 nan 0.000 0.478 155 C N 0.538 119.710 119.300 -0.213 0.000 2.535 155 C HA 0.853 5.309 4.460 -0.008 0.000 0.319 155 C C 0.176 175.120 174.990 -0.075 0.000 1.171 155 C CA -0.111 58.886 59.018 -0.035 0.000 1.394 155 C CB 0.204 27.977 27.740 0.056 0.000 1.990 155 C HN 1.170 nan 8.230 nan 0.000 0.466 156 A N 4.875 127.739 122.820 0.074 0.000 2.317 156 A HA 0.873 5.188 4.320 -0.008 0.000 0.327 156 A C -1.148 176.575 177.584 0.233 0.000 1.178 156 A CA -0.358 51.745 52.037 0.110 0.000 0.817 156 A CB 0.715 19.780 19.000 0.108 0.000 1.189 156 A HN 1.327 nan 8.150 nan 0.000 0.489 157 F N 1.949 121.902 119.950 0.005 0.000 2.581 157 F HA 0.703 5.223 4.527 -0.011 0.000 0.311 157 F C -0.361 175.445 175.800 0.010 0.000 1.113 157 F CA -0.270 57.739 58.000 0.015 0.000 0.935 157 F CB 1.765 40.667 39.000 -0.163 0.000 1.232 157 F HN 0.847 nan 8.300 nan 0.000 0.445 158 A N 4.077 126.525 122.820 -0.621 0.000 2.449 158 A HA 0.998 5.314 4.320 -0.008 0.000 0.302 158 A C -1.677 175.481 177.584 -0.711 0.000 1.048 158 A CA -0.101 51.631 52.037 -0.508 0.000 0.708 158 A CB 1.374 20.267 19.000 -0.178 0.000 1.274 158 A HN 1.729 nan 8.150 nan 0.000 0.410 159 A N 0.416 122.939 122.820 -0.494 0.000 2.606 159 A HA 0.899 5.215 4.320 -0.008 0.000 0.293 159 A C -0.568 176.973 177.584 -0.070 0.000 1.082 159 A CA 0.017 51.893 52.037 -0.269 0.000 0.685 159 A CB 1.348 20.174 19.000 -0.291 0.000 1.284 159 A HN 2.450 nan 8.150 nan 0.000 0.408 160 A N 0.737 123.565 122.820 0.013 0.000 2.360 160 A HA 0.718 5.034 4.320 -0.008 0.000 0.309 160 A C 0.102 177.732 177.584 0.077 0.000 1.311 160 A CA 0.227 52.285 52.037 0.035 0.000 0.805 160 A CB 0.097 19.116 19.000 0.033 0.000 1.144 160 A HN 2.236 nan 8.150 nan 0.000 0.486 161 A N 2.793 125.660 122.820 0.078 0.000 2.276 161 A HA 0.634 4.949 4.320 -0.008 0.000 0.300 161 A C -0.482 177.174 177.584 0.119 0.000 1.235 161 A CA -0.293 51.808 52.037 0.107 0.000 0.867 161 A CB -0.044 19.004 19.000 0.080 0.000 1.137 161 A HN 0.706 nan 8.150 nan 0.000 0.527 162 L N 3.208 124.516 121.223 0.143 0.000 2.292 162 L HA 0.483 4.819 4.340 -0.008 0.000 0.284 162 L C 0.226 177.247 176.870 0.250 0.000 1.065 162 L CA 0.350 55.257 54.840 0.112 0.000 0.806 162 L CB 0.455 42.543 42.059 0.048 0.000 1.175 162 L HN 0.883 nan 8.230 nan 0.000 0.431 163 W N 2.522 123.712 121.300 -0.183 0.000 3.305 163 W HA 0.405 5.050 4.660 -0.024 0.000 0.398 163 W C -1.456 174.774 176.519 -0.481 0.000 1.077 163 W CA -0.657 56.575 57.345 -0.188 0.000 1.137 163 W CB 1.456 30.938 29.460 0.036 0.000 1.501 163 W HN 0.186 nan 8.180 nan 0.000 0.612 164 Y N 2.040 121.928 120.300 -0.686 0.000 2.524 164 Y HA 0.325 4.873 4.550 -0.003 0.000 0.344 164 Y C 0.623 176.344 175.900 -0.297 0.000 1.012 164 Y CA -0.913 56.787 58.100 -0.667 0.000 1.068 164 Y CB 1.705 39.335 38.460 -1.383 0.000 1.249 164 Y HN -0.038 nan 8.280 nan 0.000 0.468 165 K N 0.000 120.351 120.400 -0.082 0.000 2.780 165 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 165 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 165 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543