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 2hcb_1_A DATA FIRST_RESID 77 DATA SEQUENCE DFLNPKYTLE NFIVGEGNRL AYEVVKEALE NLGSLYNPIF IYGSVGTGKT DATA SEQUENCE HLLQAAGNEA KKRGYRVIYS SADDFAQAMV EHLKKGTINE FRNMYKSVDL DATA SEQUENCE LLLDDVQFLS GKERTQIEFF HIFNTLYLLE KQIILASDRH PQKLDGVSDR DATA SEQUENCE LVSRFEGGIL VEIELDNKTR FKIIKEKLKE FNLELRKEVI DYLLENTKNV DATA SEQUENCE REIEGKIKLI KLKGFEGLER KERKERDKLM QIVEFVANYY AVKVEDILSD DATA SEQUENCE KRXXRTSEAR KIAMYLCRKV CSASLIEIAR AFXXKDHTTV IHAIRSVEEE DATA SEQUENCE KKXXRKFKHL VGFLEKQAFD KIC 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 77 D HA 0.000 nan 4.640 nan 0.000 0.175 77 D C 0.000 176.398 176.300 0.164 0.000 2.045 77 D CA 0.000 54.055 54.000 0.092 0.000 0.868 77 D CB 0.000 40.814 40.800 0.024 0.000 0.688 78 F N 0.546 120.523 119.950 0.046 0.000 3.031 78 F HA 0.313 4.834 4.527 -0.011 0.000 0.365 78 F C -0.393 175.420 175.800 0.021 0.000 1.128 78 F CA -0.001 58.040 58.000 0.068 0.000 1.068 78 F CB 0.767 39.846 39.000 0.131 0.000 1.280 78 F HN 0.160 nan 8.300 nan 0.000 0.529 79 L N 1.437 122.732 121.223 0.120 0.000 2.305 79 L HA 0.256 4.590 4.340 -0.010 0.000 0.281 79 L C 0.276 177.135 176.870 -0.018 0.000 1.085 79 L CA -0.292 54.542 54.840 -0.011 0.000 0.813 79 L CB 0.520 42.577 42.059 -0.002 0.000 1.157 79 L HN 0.065 nan 8.230 nan 0.000 0.436 80 N N 4.149 122.845 118.700 -0.007 0.000 2.472 80 N HA 0.209 4.943 4.740 -0.010 0.000 0.277 80 N C -2.063 173.472 175.510 0.041 0.000 1.081 80 N CA -1.509 51.557 53.050 0.028 0.000 0.973 80 N CB 2.082 40.627 38.487 0.097 0.000 1.105 80 N HN 0.278 nan 8.380 nan 0.000 0.470 81 P HA 0.064 nan 4.420 nan 0.000 0.236 81 P C 0.246 177.517 177.300 -0.049 0.000 1.177 81 P CA 0.870 63.961 63.100 -0.015 0.000 0.773 81 P CB 0.267 31.952 31.700 -0.024 0.000 0.878 82 K N -0.877 119.443 120.400 -0.134 0.000 2.591 82 K HA 0.041 4.355 4.320 -0.010 0.000 0.197 82 K C -0.434 175.916 176.600 -0.417 0.000 1.026 82 K CA 0.221 56.354 56.287 -0.256 0.000 1.127 82 K CB -0.277 32.037 32.500 -0.310 0.000 0.871 82 K HN 0.253 nan 8.250 nan 0.000 0.507 83 Y N -0.020 120.182 120.300 -0.163 0.000 2.326 83 Y HA 0.237 4.780 4.550 -0.012 0.000 0.331 83 Y C 0.023 175.842 175.900 -0.135 0.000 0.962 83 Y CA -0.615 57.290 58.100 -0.325 0.000 1.167 83 Y CB 1.993 40.148 38.460 -0.507 0.000 1.148 83 Y HN -0.194 nan 8.280 nan 0.000 0.463 84 T N 3.734 118.413 114.554 0.208 0.000 2.923 84 T HA 0.215 4.559 4.350 -0.010 0.000 0.311 84 T C 0.641 175.534 174.700 0.323 0.000 1.183 84 T CA -0.830 61.398 62.100 0.214 0.000 1.020 84 T CB 1.592 70.532 68.868 0.119 0.000 1.165 84 T HN 0.277 nan 8.240 nan 0.000 0.482 85 L N 1.183 122.535 121.223 0.215 0.000 2.113 85 L HA -0.249 4.085 4.340 -0.010 0.000 0.237 85 L C 2.566 179.662 176.870 0.377 0.000 1.113 85 L CA 2.005 56.972 54.840 0.211 0.000 0.837 85 L CB -1.358 40.740 42.059 0.065 0.000 0.929 85 L HN 0.784 nan 8.230 nan 0.000 0.449 86 E N -0.252 120.103 120.200 0.257 0.000 2.021 86 E HA -0.262 4.082 4.350 -0.010 0.000 0.200 86 E C 1.979 178.711 176.600 0.220 0.000 1.015 86 E CA 1.553 58.080 56.400 0.211 0.000 0.824 86 E CB -0.391 29.386 29.700 0.128 0.000 0.762 86 E HN 0.465 nan 8.360 nan 0.000 0.454 87 N N 0.023 118.856 118.700 0.222 0.000 2.165 87 N HA -0.212 4.522 4.740 -0.010 0.000 0.198 87 N C 0.370 176.037 175.510 0.262 0.000 0.999 87 N CA 0.732 53.922 53.050 0.233 0.000 0.893 87 N CB -0.347 38.309 38.487 0.281 0.000 1.025 87 N HN 0.033 nan 8.380 nan 0.000 0.456 88 F N 0.203 120.234 119.950 0.136 0.000 2.412 88 F HA 0.346 4.866 4.527 -0.011 0.000 0.348 88 F C -0.040 175.706 175.800 -0.090 0.000 1.102 88 F CA -0.939 56.966 58.000 -0.157 0.000 1.196 88 F CB 0.426 39.362 39.000 -0.107 0.000 1.144 88 F HN -0.190 nan 8.300 nan 0.000 0.541 89 I N 5.765 126.007 120.570 -0.548 0.000 2.440 89 I HA 0.296 4.460 4.170 -0.010 0.000 0.294 89 I C -0.639 175.251 176.117 -0.379 0.000 0.995 89 I CA -0.505 60.580 61.300 -0.358 0.000 1.306 89 I CB 1.425 39.238 38.000 -0.312 0.000 1.407 89 I HN 0.288 nan 8.210 nan 0.000 0.501 90 V N 4.649 124.431 119.914 -0.221 0.000 2.487 90 V HA 0.914 5.028 4.120 -0.010 0.000 0.298 90 V C 0.311 176.337 176.094 -0.114 0.000 1.028 90 V CA -0.517 61.680 62.300 -0.172 0.000 0.860 90 V CB 1.046 32.637 31.823 -0.387 0.000 0.991 90 V HN 0.909 nan 8.190 nan 0.000 0.427 91 G N 1.731 110.497 108.800 -0.057 0.000 2.733 91 G HA2 0.492 4.446 3.960 -0.010 0.000 0.288 91 G HA3 0.492 4.446 3.960 -0.010 0.000 0.288 91 G C 0.007 174.908 174.900 0.002 0.000 1.373 91 G CA -0.415 44.669 45.100 -0.028 0.000 0.895 91 G HN 0.558 nan 8.290 nan 0.000 0.479 92 E N -0.383 119.823 120.200 0.009 0.000 2.501 92 E HA -0.072 4.272 4.350 -0.010 0.000 0.203 92 E C 1.857 178.473 176.600 0.026 0.000 1.072 92 E CA 0.774 57.185 56.400 0.019 0.000 0.885 92 E CB 0.062 29.772 29.700 0.017 0.000 0.813 92 E HN 0.520 nan 8.360 nan 0.000 0.556 93 G N 0.828 109.643 108.800 0.026 0.000 2.921 93 G HA2 -0.079 3.875 3.960 -0.010 0.000 0.213 93 G HA3 -0.079 3.875 3.960 -0.010 0.000 0.213 93 G C 0.810 175.736 174.900 0.043 0.000 1.143 93 G CA -0.081 45.033 45.100 0.024 0.000 0.764 93 G HN 0.329 nan 8.290 nan 0.000 0.542 94 N N -1.071 117.677 118.700 0.080 0.000 2.390 94 N HA 0.141 4.875 4.740 -0.010 0.000 0.259 94 N C 1.190 176.819 175.510 0.198 0.000 1.395 94 N CA -0.550 52.596 53.050 0.159 0.000 0.852 94 N CB 0.285 38.936 38.487 0.273 0.000 1.371 94 N HN 0.042 nan 8.380 nan 0.000 0.491 95 R N 0.949 121.522 120.500 0.123 0.000 2.062 95 R HA 0.120 4.454 4.340 -0.010 0.000 0.229 95 R C 1.934 178.333 176.300 0.164 0.000 1.128 95 R CA 0.686 56.859 56.100 0.122 0.000 0.960 95 R CB -0.054 30.282 30.300 0.060 0.000 0.855 95 R HN 0.287 nan 8.270 nan 0.000 0.432 96 L N 0.379 121.670 121.223 0.114 0.000 2.017 96 L HA -0.149 4.185 4.340 -0.010 0.000 0.208 96 L C 2.494 179.422 176.870 0.096 0.000 1.073 96 L CA 1.554 56.451 54.840 0.095 0.000 0.745 96 L CB -0.462 41.639 42.059 0.069 0.000 0.894 96 L HN 0.313 nan 8.230 nan 0.000 0.432 97 A N -0.839 122.037 122.820 0.095 0.000 1.908 97 A HA -0.337 3.977 4.320 -0.010 0.000 0.218 97 A C 2.112 179.711 177.584 0.025 0.000 1.181 97 A CA 1.956 54.030 52.037 0.062 0.000 0.627 97 A CB -1.124 17.912 19.000 0.059 0.000 0.818 97 A HN 0.600 nan 8.150 nan 0.000 0.445 98 Y N 0.488 120.748 120.300 -0.066 0.000 2.053 98 Y HA -0.249 4.295 4.550 -0.011 0.000 0.277 98 Y C 2.412 178.271 175.900 -0.068 0.000 1.159 98 Y CA 2.466 60.487 58.100 -0.131 0.000 1.125 98 Y CB -0.218 38.228 38.460 -0.023 0.000 0.969 98 Y HN 0.408 nan 8.280 nan 0.000 0.492 99 E N -0.697 119.591 120.200 0.147 0.000 2.152 99 E HA -0.146 4.198 4.350 -0.010 0.000 0.192 99 E C 2.296 178.881 176.600 -0.026 0.000 0.983 99 E CA 1.136 57.571 56.400 0.058 0.000 0.818 99 E CB -0.118 29.672 29.700 0.149 0.000 0.758 99 E HN 0.399 nan 8.360 nan 0.000 0.467 100 V N 0.911 120.821 119.914 -0.006 0.000 2.287 100 V HA -0.240 3.874 4.120 -0.010 0.000 0.248 100 V C 2.415 178.477 176.094 -0.054 0.000 1.053 100 V CA 1.341 63.637 62.300 -0.007 0.000 1.027 100 V CB -0.346 31.495 31.823 0.030 0.000 0.646 100 V HN 0.117 nan 8.190 nan 0.000 0.447 101 V N -0.194 119.652 119.914 -0.112 0.000 2.407 101 V HA -0.233 3.881 4.120 -0.010 0.000 0.248 101 V C 2.474 178.451 176.094 -0.196 0.000 1.055 101 V CA 2.126 64.331 62.300 -0.158 0.000 1.049 101 V CB -0.587 31.108 31.823 -0.213 0.000 0.662 101 V HN 0.507 nan 8.190 nan 0.000 0.455 102 K N 0.114 120.348 120.400 -0.276 0.000 2.067 102 K HA -0.123 4.191 4.320 -0.010 0.000 0.203 102 K C 2.108 178.635 176.600 -0.123 0.000 1.048 102 K CA 1.405 57.538 56.287 -0.257 0.000 0.954 102 K CB -0.050 32.205 32.500 -0.410 0.000 0.737 102 K HN 0.481 nan 8.250 nan 0.000 0.444 103 E N -0.364 119.785 120.200 -0.085 0.000 2.268 103 E HA -0.100 4.244 4.350 -0.010 0.000 0.195 103 E C 1.356 177.938 176.600 -0.029 0.000 0.995 103 E CA 0.782 57.162 56.400 -0.034 0.000 0.836 103 E CB 0.123 29.817 29.700 -0.011 0.000 0.763 103 E HN 0.387 nan 8.360 nan 0.000 0.491 104 A N -0.113 122.681 122.820 -0.043 0.000 2.115 104 A HA 0.042 4.356 4.320 -0.010 0.000 0.211 104 A C 1.633 179.179 177.584 -0.063 0.000 1.169 104 A CA -0.056 51.958 52.037 -0.038 0.000 0.787 104 A CB 0.145 19.129 19.000 -0.026 0.000 0.858 104 A HN 0.189 nan 8.150 nan 0.000 0.474 105 L N 0.034 121.214 121.223 -0.070 0.000 2.622 105 L HA 0.057 4.391 4.340 -0.010 0.000 0.233 105 L C 1.720 178.569 176.870 -0.034 0.000 1.156 105 L CA 1.262 56.059 54.840 -0.070 0.000 0.866 105 L CB -0.465 41.554 42.059 -0.066 0.000 0.980 105 L HN 0.488 nan 8.230 nan 0.000 0.448 106 E N -0.066 120.118 120.200 -0.026 0.000 2.033 106 E HA -0.007 4.337 4.350 -0.010 0.000 0.194 106 E C 0.855 177.456 176.600 0.002 0.000 0.960 106 E CA 0.626 57.029 56.400 0.006 0.000 0.842 106 E CB -0.071 29.631 29.700 0.004 0.000 0.816 106 E HN 0.277 nan 8.360 nan 0.000 0.468 107 N N 1.354 120.043 118.700 -0.018 0.000 2.605 107 N HA 0.026 4.759 4.740 -0.010 0.000 0.258 107 N C -0.968 174.489 175.510 -0.090 0.000 1.156 107 N CA -0.255 52.774 53.050 -0.035 0.000 1.008 107 N CB 0.028 38.501 38.487 -0.024 0.000 1.354 107 N HN 0.050 nan 8.380 nan 0.000 0.509 108 L N 3.044 124.176 121.223 -0.153 0.000 2.530 108 L HA 0.132 4.465 4.340 -0.010 0.000 0.273 108 L C 1.432 178.165 176.870 -0.228 0.000 1.141 108 L CA 0.942 55.627 54.840 -0.258 0.000 0.905 108 L CB -0.050 41.683 42.059 -0.543 0.000 1.202 108 L HN 0.755 nan 8.230 nan 0.000 0.473 109 G N 2.670 111.347 108.800 -0.206 0.000 2.205 109 G HA2 -0.322 3.631 3.960 -0.010 0.000 0.261 109 G HA3 -0.322 3.631 3.960 -0.010 0.000 0.261 109 G C 0.905 175.671 174.900 -0.223 0.000 0.980 109 G CA 0.579 45.539 45.100 -0.233 0.000 0.632 109 G HN 0.622 nan 8.290 nan 0.000 0.533 110 S N -0.588 115.019 115.700 -0.156 0.000 2.603 110 S HA 0.488 4.952 4.470 -0.010 0.000 0.232 110 S C 1.718 176.276 174.600 -0.070 0.000 1.016 110 S CA 0.379 58.506 58.200 -0.121 0.000 0.976 110 S CB 0.592 63.739 63.200 -0.088 0.000 0.921 110 S HN 0.368 nan 8.310 nan 0.000 0.516 111 L N -0.552 120.639 121.223 -0.053 0.000 2.292 111 L HA 0.409 4.743 4.340 -0.010 0.000 0.196 111 L C -0.414 176.522 176.870 0.110 0.000 1.246 111 L CA 0.620 55.471 54.840 0.020 0.000 0.864 111 L CB 0.204 42.274 42.059 0.018 0.000 1.044 111 L HN 0.273 nan 8.230 nan 0.000 0.504 112 Y N -0.473 119.788 120.300 -0.065 0.000 2.361 112 Y HA 0.209 4.752 4.550 -0.011 0.000 0.328 112 Y C 0.215 176.076 175.900 -0.066 0.000 1.044 112 Y CA -0.882 57.186 58.100 -0.054 0.000 1.085 112 Y CB 1.306 39.759 38.460 -0.012 0.000 1.194 112 Y HN 0.078 nan 8.280 nan 0.000 0.438 113 N N 3.944 122.446 118.700 -0.329 0.000 2.420 113 N HA 0.190 4.924 4.740 -0.010 0.000 0.185 113 N C -2.546 172.874 175.510 -0.150 0.000 1.033 113 N CA -0.020 52.866 53.050 -0.274 0.000 0.879 113 N CB -0.153 38.050 38.487 -0.474 0.000 1.071 113 N HN 0.308 nan 8.380 nan 0.000 0.437 114 P HA 0.206 nan 4.420 nan 0.000 0.268 114 P C -0.791 176.635 177.300 0.210 0.000 1.485 114 P CA 0.323 63.501 63.100 0.130 0.000 1.102 114 P CB -0.276 31.612 31.700 0.314 0.000 1.501 115 I N 4.012 124.680 120.570 0.162 0.000 2.312 115 I HA 0.290 4.454 4.170 -0.010 0.000 0.290 115 I C 0.143 176.378 176.117 0.197 0.000 1.008 115 I CA -0.728 60.682 61.300 0.184 0.000 1.226 115 I CB 0.487 38.552 38.000 0.108 0.000 1.371 115 I HN 0.136 nan 8.210 nan 0.000 0.468 116 F N 7.998 128.006 119.950 0.096 0.000 2.415 116 F HA 0.610 5.131 4.527 -0.009 0.000 0.348 116 F C -0.455 175.389 175.800 0.073 0.000 1.119 116 F CA -0.636 57.384 58.000 0.033 0.000 1.069 116 F CB 0.846 39.834 39.000 -0.020 0.000 1.124 116 F HN 0.189 nan 8.300 nan 0.000 0.472 117 I N 7.228 127.904 120.570 0.178 0.000 2.474 117 I HA 0.372 4.535 4.170 -0.010 0.000 0.294 117 I C -1.153 175.168 176.117 0.339 0.000 1.005 117 I CA -0.690 60.755 61.300 0.241 0.000 1.113 117 I CB 1.558 39.597 38.000 0.065 0.000 1.289 117 I HN 0.544 nan 8.210 nan 0.000 0.436 118 Y N 3.359 123.772 120.300 0.189 0.000 2.534 118 Y HA 0.975 5.518 4.550 -0.011 0.000 0.345 118 Y C -0.409 175.557 175.900 0.110 0.000 1.031 118 Y CA -1.053 57.144 58.100 0.162 0.000 1.022 118 Y CB 2.072 40.692 38.460 0.265 0.000 1.292 118 Y HN 0.708 nan 8.280 nan 0.000 0.459 119 G N 0.817 109.630 108.800 0.021 0.000 2.519 119 G HA2 0.417 4.371 3.960 -0.010 0.000 0.292 119 G HA3 0.417 4.371 3.960 -0.010 0.000 0.292 119 G C -1.536 173.379 174.900 0.025 0.000 1.507 119 G CA -0.971 44.086 45.100 -0.072 0.000 0.806 119 G HN 0.782 nan 8.290 nan 0.000 0.523 120 S N -1.187 114.522 115.700 0.016 0.000 2.540 120 S HA 0.130 4.594 4.470 -0.010 0.000 0.272 120 S C 1.093 175.715 174.600 0.037 0.000 1.357 120 S CA -0.291 57.929 58.200 0.034 0.000 1.011 120 S CB 0.711 63.924 63.200 0.021 0.000 0.852 120 S HN 0.815 nan 8.310 nan 0.000 0.535 121 V N 1.861 121.800 119.914 0.041 0.000 2.673 121 V HA 0.362 4.476 4.120 -0.010 0.000 0.303 121 V C 1.461 177.582 176.094 0.046 0.000 1.046 121 V CA 1.298 63.625 62.300 0.045 0.000 1.126 121 V CB 0.039 31.890 31.823 0.046 0.000 0.934 121 V HN 1.298 nan 8.190 nan 0.000 0.487 122 G N 3.807 112.643 108.800 0.059 0.000 2.160 122 G HA2 -0.280 3.674 3.960 -0.010 0.000 0.251 122 G HA3 -0.280 3.674 3.960 -0.010 0.000 0.251 122 G C 0.668 175.604 174.900 0.060 0.000 1.008 122 G CA 0.523 45.663 45.100 0.066 0.000 0.724 122 G HN 0.768 nan 8.290 nan 0.000 0.514 123 T N -0.313 114.278 114.554 0.060 0.000 3.085 123 T HA 0.362 4.705 4.350 -0.010 0.000 0.263 123 T C 2.136 176.900 174.700 0.107 0.000 1.127 123 T CA 1.930 64.064 62.100 0.058 0.000 1.103 123 T CB -0.196 68.696 68.868 0.039 0.000 0.921 123 T HN 2.029 nan 8.240 nan 0.000 0.510 124 G N 1.562 110.448 108.800 0.143 0.000 2.148 124 G HA2 -0.236 3.717 3.960 -0.010 0.000 0.203 124 G HA3 -0.236 3.717 3.960 -0.010 0.000 0.203 124 G C 0.872 175.934 174.900 0.270 0.000 0.993 124 G CA 0.346 45.599 45.100 0.254 0.000 0.661 124 G HN 0.478 nan 8.290 nan 0.000 0.518 125 K N -0.164 120.326 120.400 0.150 0.000 2.001 125 K HA -0.128 4.186 4.320 -0.010 0.000 0.214 125 K C 2.439 179.081 176.600 0.070 0.000 1.050 125 K CA 1.975 58.314 56.287 0.087 0.000 0.934 125 K CB -0.633 31.892 32.500 0.043 0.000 0.718 125 K HN 0.272 nan 8.250 nan 0.000 0.443 126 T N 0.413 115.003 114.554 0.060 0.000 2.665 126 T HA -0.230 4.114 4.350 -0.010 0.000 0.268 126 T C 1.740 176.338 174.700 -0.171 0.000 1.035 126 T CA 1.866 63.958 62.100 -0.013 0.000 1.151 126 T CB -0.458 68.398 68.868 -0.019 0.000 0.862 126 T HN 0.416 nan 8.240 nan 0.000 0.438 127 H N 0.297 119.258 119.070 -0.183 0.000 2.257 127 H HA -0.131 4.419 4.556 -0.010 0.000 0.292 127 H C 2.220 177.490 175.328 -0.097 0.000 1.075 127 H CA 1.826 57.779 56.048 -0.159 0.000 1.212 127 H CB -0.464 29.485 29.762 0.313 0.000 1.354 127 H HN 0.111 nan 8.280 nan 0.000 0.497 128 L N -0.038 121.302 121.223 0.194 0.000 2.064 128 L HA -0.215 4.119 4.340 -0.010 0.000 0.216 128 L C 2.163 178.989 176.870 -0.072 0.000 1.077 128 L CA 1.489 56.279 54.840 -0.083 0.000 0.766 128 L CB -0.831 41.110 42.059 -0.198 0.000 0.890 128 L HN 0.359 nan 8.230 nan 0.000 0.435 129 L N -1.424 119.773 121.223 -0.043 0.000 2.007 129 L HA -0.135 4.199 4.340 -0.010 0.000 0.205 129 L C 2.576 179.414 176.870 -0.055 0.000 1.073 129 L CA 1.414 56.247 54.840 -0.011 0.000 0.744 129 L CB -1.027 41.086 42.059 0.090 0.000 0.898 129 L HN 0.271 nan 8.230 nan 0.000 0.435 130 Q N -0.516 119.160 119.800 -0.207 0.000 2.173 130 Q HA -0.224 4.110 4.340 -0.010 0.000 0.208 130 Q C 2.232 178.144 176.000 -0.146 0.000 0.989 130 Q CA 1.897 57.500 55.803 -0.333 0.000 0.872 130 Q CB -0.439 27.909 28.738 -0.650 0.000 0.909 130 Q HN 0.574 nan 8.270 nan 0.000 0.420 131 A N 0.140 122.903 122.820 -0.096 0.000 2.016 131 A HA 0.089 4.403 4.320 -0.010 0.000 0.217 131 A C 2.227 179.801 177.584 -0.015 0.000 1.162 131 A CA 1.325 53.361 52.037 -0.001 0.000 0.662 131 A CB -0.346 18.719 19.000 0.108 0.000 0.812 131 A HN 0.354 nan 8.150 nan 0.000 0.450 132 A N -0.160 122.635 122.820 -0.042 0.000 1.841 132 A HA 0.187 4.500 4.320 -0.010 0.000 0.214 132 A C 2.430 180.006 177.584 -0.013 0.000 1.195 132 A CA 1.739 53.749 52.037 -0.045 0.000 0.611 132 A CB -1.508 17.457 19.000 -0.060 0.000 0.835 132 A HN 0.719 nan 8.150 nan 0.000 0.443 133 G N -0.159 108.641 108.800 0.000 0.000 2.450 133 G HA2 -0.308 3.646 3.960 -0.010 0.000 0.220 133 G HA3 -0.308 3.646 3.960 -0.010 0.000 0.220 133 G C 1.463 176.380 174.900 0.029 0.000 1.130 133 G CA 1.161 46.275 45.100 0.025 0.000 0.760 133 G HN 0.490 nan 8.290 nan 0.000 0.557 134 N N 0.403 119.111 118.700 0.013 0.000 2.166 134 N HA -0.078 4.656 4.740 -0.010 0.000 0.186 134 N C 2.074 177.602 175.510 0.030 0.000 1.019 134 N CA 0.747 53.810 53.050 0.020 0.000 0.856 134 N CB -0.172 38.326 38.487 0.018 0.000 0.993 134 N HN 0.280 nan 8.380 nan 0.000 0.426 135 E N 0.433 120.651 120.200 0.030 0.000 2.208 135 E HA 0.006 4.350 4.350 -0.010 0.000 0.193 135 E C 1.579 178.223 176.600 0.074 0.000 0.988 135 E CA 0.315 56.738 56.400 0.039 0.000 0.828 135 E CB 0.113 29.827 29.700 0.023 0.000 0.763 135 E HN 0.305 nan 8.360 nan 0.000 0.478 136 A N 1.216 124.092 122.820 0.094 0.000 1.874 136 A HA -0.096 4.218 4.320 -0.010 0.000 0.214 136 A C 2.056 179.734 177.584 0.156 0.000 1.189 136 A CA 0.951 53.106 52.037 0.197 0.000 0.615 136 A CB -0.168 18.922 19.000 0.149 0.000 0.830 136 A HN 0.044 nan 8.150 nan 0.000 0.443 137 K N 0.070 120.522 120.400 0.087 0.000 2.147 137 K HA -0.121 4.192 4.320 -0.010 0.000 0.205 137 K C 1.929 178.539 176.600 0.017 0.000 1.049 137 K CA 1.442 57.758 56.287 0.049 0.000 0.936 137 K CB -0.153 32.370 32.500 0.038 0.000 0.722 137 K HN 0.424 nan 8.250 nan 0.000 0.446 138 K N 0.482 120.893 120.400 0.019 0.000 2.097 138 K HA -0.084 4.229 4.320 -0.010 0.000 0.205 138 K C 1.988 178.573 176.600 -0.025 0.000 1.050 138 K CA 1.030 57.316 56.287 0.000 0.000 0.938 138 K CB 0.001 32.506 32.500 0.009 0.000 0.718 138 K HN 0.038 nan 8.250 nan 0.000 0.442 139 R N -0.661 119.823 120.500 -0.025 0.000 2.299 139 R HA 0.012 4.346 4.340 -0.010 0.000 0.197 139 R C 0.874 177.017 176.300 -0.262 0.000 0.971 139 R CA 0.629 56.664 56.100 -0.108 0.000 1.030 139 R CB 0.488 30.757 30.300 -0.051 0.000 0.932 139 R HN 0.434 nan 8.270 nan 0.000 0.477 140 G N -0.775 107.918 108.800 -0.179 0.000 2.179 140 G HA2 -0.264 3.690 3.960 -0.010 0.000 0.220 140 G HA3 -0.264 3.690 3.960 -0.010 0.000 0.220 140 G C -0.233 174.560 174.900 -0.179 0.000 0.990 140 G CA -0.520 44.468 45.100 -0.187 0.000 0.646 140 G HN 0.172 nan 8.290 nan 0.000 0.517 141 Y N 0.539 120.830 120.300 -0.016 0.000 2.357 141 Y HA 0.560 5.108 4.550 -0.003 0.000 0.340 141 Y C 1.345 177.234 175.900 -0.019 0.000 1.260 141 Y CA -0.407 57.681 58.100 -0.020 0.000 1.425 141 Y CB 0.492 38.938 38.460 -0.023 0.000 1.326 141 Y HN 0.047 nan 8.280 nan 0.000 0.580 142 R N 1.508 122.112 120.500 0.173 0.000 2.221 142 R HA 0.558 4.892 4.340 -0.010 0.000 0.327 142 R C -1.728 174.599 176.300 0.045 0.000 1.033 142 R CA -0.300 55.844 56.100 0.073 0.000 0.887 142 R CB 0.475 30.799 30.300 0.039 0.000 1.057 142 R HN 0.512 nan 8.270 nan 0.000 0.455 143 V N 5.854 125.785 119.914 0.030 0.000 2.841 143 V HA 0.481 4.595 4.120 -0.010 0.000 0.310 143 V C -0.863 175.233 176.094 0.003 0.000 1.090 143 V CA -0.887 61.426 62.300 0.021 0.000 0.930 143 V CB 2.309 34.161 31.823 0.050 0.000 1.014 143 V HN 0.552 nan 8.190 nan 0.000 0.425 144 I N 3.977 124.540 120.570 -0.011 0.000 2.498 144 I HA 0.471 4.635 4.170 -0.010 0.000 0.290 144 I C -0.831 175.336 176.117 0.083 0.000 1.032 144 I CA -0.721 60.566 61.300 -0.022 0.000 1.073 144 I CB 1.655 39.527 38.000 -0.213 0.000 1.251 144 I HN 0.648 nan 8.210 nan 0.000 0.426 145 Y N 4.937 125.236 120.300 -0.002 0.000 2.420 145 Y HA 0.809 5.353 4.550 -0.009 0.000 0.334 145 Y C -0.167 175.739 175.900 0.010 0.000 1.094 145 Y CA -0.316 57.795 58.100 0.018 0.000 1.126 145 Y CB 1.673 40.159 38.460 0.043 0.000 1.217 145 Y HN 0.622 nan 8.280 nan 0.000 0.462 146 S N 3.037 118.345 115.700 -0.653 0.000 2.560 146 S HA 0.393 4.857 4.470 -0.010 0.000 0.283 146 S C -1.582 172.700 174.600 -0.530 0.000 1.141 146 S CA -0.685 57.248 58.200 -0.445 0.000 0.902 146 S CB 0.289 63.485 63.200 -0.006 0.000 1.104 146 S HN 0.955 nan 8.310 nan 0.000 0.454 147 S N 3.133 118.631 115.700 -0.337 0.000 2.572 147 S HA 0.515 4.979 4.470 -0.010 0.000 0.279 147 S C 1.582 176.153 174.600 -0.048 0.000 1.341 147 S CA -0.175 57.934 58.200 -0.152 0.000 1.043 147 S CB 1.135 64.356 63.200 0.036 0.000 0.887 147 S HN 1.231 nan 8.310 nan 0.000 0.516 148 A N 1.151 123.936 122.820 -0.058 0.000 1.972 148 A HA -0.089 4.225 4.320 -0.010 0.000 0.219 148 A C 1.633 179.290 177.584 0.121 0.000 1.169 148 A CA 1.533 53.536 52.037 -0.057 0.000 0.635 148 A CB -0.640 18.260 19.000 -0.168 0.000 0.810 148 A HN 0.824 nan 8.150 nan 0.000 0.446 149 D N -1.276 119.235 120.400 0.185 0.000 2.324 149 D HA 0.062 4.695 4.640 -0.010 0.000 0.235 149 D C 0.695 177.044 176.300 0.082 0.000 1.095 149 D CA 0.526 54.598 54.000 0.120 0.000 0.871 149 D CB -0.039 40.758 40.800 -0.005 0.000 0.906 149 D HN 0.476 nan 8.370 nan 0.000 0.522 150 D N -2.138 118.326 120.400 0.107 0.000 2.473 150 D HA 0.058 4.692 4.640 -0.010 0.000 0.230 150 D C 1.340 177.720 176.300 0.134 0.000 1.097 150 D CA -0.166 53.882 54.000 0.080 0.000 0.861 150 D CB 0.221 41.037 40.800 0.027 0.000 1.114 150 D HN 0.081 nan 8.370 nan 0.000 0.500 151 F N 1.419 121.386 119.950 0.029 0.000 2.102 151 F HA -0.088 4.432 4.527 -0.011 0.000 0.298 151 F C 2.027 177.880 175.800 0.089 0.000 1.105 151 F CA 1.715 59.767 58.000 0.088 0.000 1.239 151 F CB -0.124 38.864 39.000 -0.019 0.000 0.991 151 F HN -0.016 nan 8.300 nan 0.000 0.474 152 A N 0.314 123.302 122.820 0.281 0.000 1.865 152 A HA -0.266 4.047 4.320 -0.010 0.000 0.217 152 A C 2.098 179.680 177.584 -0.002 0.000 1.191 152 A CA 1.980 54.102 52.037 0.141 0.000 0.623 152 A CB -1.071 18.015 19.000 0.143 0.000 0.826 152 A HN 0.613 nan 8.150 nan 0.000 0.444 153 Q N -0.565 119.247 119.800 0.020 0.000 2.226 153 Q HA -0.082 4.252 4.340 -0.010 0.000 0.204 153 Q C 2.318 178.308 176.000 -0.016 0.000 0.975 153 Q CA 1.206 57.008 55.803 -0.003 0.000 0.866 153 Q CB -0.396 28.350 28.738 0.014 0.000 0.915 153 Q HN 0.702 nan 8.270 nan 0.000 0.440 154 A N 1.369 124.188 122.820 -0.002 0.000 1.832 154 A HA -0.148 4.166 4.320 -0.010 0.000 0.214 154 A C 2.041 179.557 177.584 -0.114 0.000 1.204 154 A CA 1.113 53.199 52.037 0.082 0.000 0.606 154 A CB -0.683 18.451 19.000 0.223 0.000 0.849 154 A HN 0.372 nan 8.150 nan 0.000 0.445 155 M N 0.065 119.286 119.600 -0.632 0.000 2.192 155 M HA -0.175 4.299 4.480 -0.010 0.000 0.256 155 M C 1.718 177.751 176.300 -0.445 0.000 1.076 155 M CA 1.877 56.546 55.300 -1.053 0.000 1.075 155 M CB -0.269 31.809 32.600 -0.870 0.000 1.368 155 M HN 0.225 nan 8.290 nan 0.000 0.406 156 V N -0.048 119.728 119.914 -0.230 0.000 2.788 156 V HA -0.154 3.960 4.120 -0.010 0.000 0.251 156 V C 2.110 178.141 176.094 -0.105 0.000 1.068 156 V CA 1.801 64.023 62.300 -0.129 0.000 1.090 156 V CB -0.317 31.461 31.823 -0.074 0.000 0.710 156 V HN 0.463 nan 8.190 nan 0.000 0.467 157 E N -0.190 119.949 120.200 -0.102 0.000 2.051 157 E HA -0.153 4.191 4.350 -0.010 0.000 0.189 157 E C 2.186 178.687 176.600 -0.165 0.000 0.979 157 E CA 1.286 57.611 56.400 -0.126 0.000 0.803 157 E CB -0.317 29.295 29.700 -0.146 0.000 0.761 157 E HN 0.655 nan 8.360 nan 0.000 0.451 158 H N -0.152 118.812 119.070 -0.178 0.000 2.387 158 H HA -0.136 4.414 4.556 -0.011 0.000 0.299 158 H C 2.119 177.357 175.328 -0.149 0.000 1.099 158 H CA 1.431 57.384 56.048 -0.159 0.000 1.315 158 H CB -0.098 29.520 29.762 -0.241 0.000 1.380 158 H HN 0.176 nan 8.280 nan 0.000 0.513 159 L N 1.475 122.652 121.223 -0.076 0.000 1.994 159 L HA -0.171 4.163 4.340 -0.010 0.000 0.208 159 L C 2.350 179.190 176.870 -0.051 0.000 1.071 159 L CA 1.701 56.496 54.840 -0.074 0.000 0.745 159 L CB -0.322 41.678 42.059 -0.098 0.000 0.892 159 L HN 0.031 nan 8.230 nan 0.000 0.431 160 K N -0.499 119.865 120.400 -0.061 0.000 1.991 160 K HA -0.233 4.081 4.320 -0.010 0.000 0.212 160 K C 1.810 178.382 176.600 -0.046 0.000 1.049 160 K CA 1.722 57.979 56.287 -0.050 0.000 0.932 160 K CB -0.292 32.175 32.500 -0.056 0.000 0.717 160 K HN 0.118 nan 8.250 nan 0.000 0.441 161 K N 0.854 121.216 120.400 -0.063 0.000 2.668 161 K HA -0.040 4.274 4.320 -0.010 0.000 0.204 161 K C -0.046 176.539 176.600 -0.025 0.000 1.016 161 K CA 0.395 56.650 56.287 -0.054 0.000 1.131 161 K CB -0.524 31.923 32.500 -0.089 0.000 0.891 161 K HN 0.406 nan 8.250 nan 0.000 0.499 162 G N 1.636 110.427 108.800 -0.015 0.000 2.412 162 G HA2 -0.276 3.677 3.960 -0.010 0.000 0.297 162 G HA3 -0.276 3.677 3.960 -0.010 0.000 0.297 162 G C 0.178 175.095 174.900 0.028 0.000 0.965 162 G CA 0.892 45.995 45.100 0.004 0.000 1.134 162 G HN 0.495 nan 8.290 nan 0.000 0.511 163 T N -2.949 111.638 114.554 0.056 0.000 3.571 163 T HA 0.383 4.727 4.350 -0.010 0.000 0.292 163 T C 1.418 176.221 174.700 0.172 0.000 0.994 163 T CA 0.166 62.338 62.100 0.121 0.000 0.996 163 T CB 0.370 69.332 68.868 0.156 0.000 1.185 163 T HN 0.331 nan 8.240 nan 0.000 0.482 164 I N 1.356 121.983 120.570 0.095 0.000 3.001 164 I HA 0.173 4.337 4.170 -0.010 0.000 0.268 164 I C 1.480 177.689 176.117 0.152 0.000 1.267 164 I CA 0.835 62.177 61.300 0.071 0.000 1.472 164 I CB -0.203 37.802 38.000 0.008 0.000 1.089 164 I HN 0.257 nan 8.210 nan 0.000 0.468 165 N N 0.139 118.918 118.700 0.132 0.000 2.439 165 N HA -0.057 4.677 4.740 -0.010 0.000 0.176 165 N C 1.619 177.200 175.510 0.119 0.000 1.029 165 N CA 0.810 53.930 53.050 0.117 0.000 0.886 165 N CB 0.060 38.590 38.487 0.072 0.000 1.057 165 N HN 0.477 nan 8.380 nan 0.000 0.437 166 E N -0.567 119.709 120.200 0.127 0.000 2.338 166 E HA -0.181 4.163 4.350 -0.010 0.000 0.197 166 E C 1.364 178.029 176.600 0.109 0.000 1.007 166 E CA 0.576 57.041 56.400 0.109 0.000 0.849 166 E CB -0.350 29.421 29.700 0.117 0.000 0.774 166 E HN 0.412 nan 8.360 nan 0.000 0.506 167 F N 2.115 122.037 119.950 -0.047 0.000 2.098 167 F HA 0.030 4.551 4.527 -0.009 0.000 0.294 167 F C 2.355 178.175 175.800 0.034 0.000 1.107 167 F CA 1.242 59.148 58.000 -0.157 0.000 1.234 167 F CB 0.006 38.779 39.000 -0.378 0.000 1.002 167 F HN -0.227 nan 8.300 nan 0.000 0.472 168 R N 0.535 121.114 120.500 0.131 0.000 2.097 168 R HA -0.215 4.119 4.340 -0.010 0.000 0.236 168 R C 1.879 178.201 176.300 0.036 0.000 1.135 168 R CA 2.428 58.569 56.100 0.069 0.000 0.934 168 R CB -0.875 29.509 30.300 0.140 0.000 0.846 168 R HN 0.388 nan 8.270 nan 0.000 0.431 169 N N 0.173 118.897 118.700 0.039 0.000 2.309 169 N HA -0.143 4.591 4.740 -0.010 0.000 0.182 169 N C 1.693 177.199 175.510 -0.006 0.000 1.018 169 N CA 1.151 54.216 53.050 0.025 0.000 0.876 169 N CB -0.104 38.399 38.487 0.027 0.000 0.972 169 N HN 0.226 nan 8.380 nan 0.000 0.434 170 M N -0.157 119.418 119.600 -0.042 0.000 2.073 170 M HA -0.276 4.198 4.480 -0.010 0.000 0.258 170 M C 1.271 177.472 176.300 -0.165 0.000 1.070 170 M CA 1.733 56.960 55.300 -0.121 0.000 1.103 170 M CB -0.215 32.272 32.600 -0.188 0.000 1.321 170 M HN 0.165 nan 8.290 nan 0.000 0.405 171 Y N 0.337 120.518 120.300 -0.198 0.000 2.314 171 Y HA -0.065 4.481 4.550 -0.008 0.000 0.293 171 Y C 2.170 178.036 175.900 -0.057 0.000 1.129 171 Y CA 1.457 59.480 58.100 -0.128 0.000 1.201 171 Y CB -0.096 38.277 38.460 -0.145 0.000 0.999 171 Y HN 0.258 nan 8.280 nan 0.000 0.541 172 K N -0.082 120.375 120.400 0.096 0.000 2.365 172 K HA -0.022 4.292 4.320 -0.010 0.000 0.199 172 K C 0.753 177.359 176.600 0.011 0.000 1.045 172 K CA 1.042 57.359 56.287 0.051 0.000 0.962 172 K CB -0.032 32.495 32.500 0.045 0.000 0.759 172 K HN 0.159 nan 8.250 nan 0.000 0.469 173 S N 0.666 116.363 115.700 -0.005 0.000 2.694 173 S HA 0.264 4.728 4.470 -0.010 0.000 0.211 173 S C -0.185 174.397 174.600 -0.031 0.000 1.328 173 S CA -0.955 57.234 58.200 -0.017 0.000 1.236 173 S CB -0.063 63.127 63.200 -0.017 0.000 1.121 173 S HN 0.032 nan 8.310 nan 0.000 0.517 174 V N -1.515 118.381 119.914 -0.031 0.000 2.604 174 V HA 0.570 4.684 4.120 -0.010 0.000 0.305 174 V C 0.160 176.228 176.094 -0.044 0.000 1.043 174 V CA -0.731 61.547 62.300 -0.036 0.000 0.888 174 V CB 1.776 33.572 31.823 -0.045 0.000 0.995 174 V HN 0.242 nan 8.190 nan 0.000 0.429 175 D N 2.455 122.834 120.400 -0.035 0.000 2.183 175 D HA 0.119 4.753 4.640 -0.010 0.000 0.203 175 D C 0.280 176.481 176.300 -0.165 0.000 0.969 175 D CA 1.475 55.417 54.000 -0.097 0.000 0.842 175 D CB 0.628 41.398 40.800 -0.051 0.000 0.957 175 D HN 0.493 nan 8.370 nan 0.000 0.484 176 L N 1.110 122.271 121.223 -0.103 0.000 2.409 176 L HA 0.302 4.636 4.340 -0.010 0.000 0.272 176 L C -1.619 175.228 176.870 -0.038 0.000 0.980 176 L CA -0.817 53.966 54.840 -0.095 0.000 0.826 176 L CB 2.434 44.444 42.059 -0.081 0.000 1.268 176 L HN -0.184 nan 8.230 nan 0.000 0.407 177 L N 5.728 126.935 121.223 -0.026 0.000 2.287 177 L HA 0.515 4.849 4.340 -0.010 0.000 0.287 177 L C -1.149 175.739 176.870 0.031 0.000 1.022 177 L CA -0.011 54.849 54.840 0.033 0.000 0.814 177 L CB 1.366 43.477 42.059 0.086 0.000 1.217 177 L HN 0.473 nan 8.230 nan 0.000 0.420 178 L N 6.567 127.813 121.223 0.039 0.000 2.356 178 L HA 0.422 4.756 4.340 -0.010 0.000 0.264 178 L C -0.856 175.949 176.870 -0.108 0.000 1.029 178 L CA -0.384 54.469 54.840 0.021 0.000 0.897 178 L CB 1.215 43.365 42.059 0.152 0.000 1.256 178 L HN 0.443 nan 8.230 nan 0.000 0.444 179 L N 2.749 123.881 121.223 -0.152 0.000 2.262 179 L HA 0.484 4.818 4.340 -0.010 0.000 0.288 179 L C -0.338 176.319 176.870 -0.355 0.000 1.035 179 L CA 0.224 54.885 54.840 -0.297 0.000 0.820 179 L CB 0.863 42.697 42.059 -0.374 0.000 1.204 179 L HN 0.345 nan 8.230 nan 0.000 0.424 180 D N 2.991 123.143 120.400 -0.413 0.000 2.181 180 D HA 0.231 4.865 4.640 -0.010 0.000 0.248 180 D C -0.462 175.680 176.300 -0.263 0.000 1.020 180 D CA 0.105 53.921 54.000 -0.307 0.000 0.891 180 D CB 1.435 42.059 40.800 -0.292 0.000 1.187 180 D HN 0.526 nan 8.370 nan 0.000 0.443 181 D N 1.786 122.036 120.400 -0.249 0.000 2.697 181 D HA -0.142 4.492 4.640 -0.010 0.000 0.238 181 D C 1.492 177.521 176.300 -0.451 0.000 1.152 181 D CA 0.269 54.057 54.000 -0.354 0.000 0.666 181 D CB -1.310 39.340 40.800 -0.250 0.000 1.037 181 D HN 0.124 nan 8.370 nan 0.000 0.423 182 V N 0.717 120.367 119.914 -0.440 0.000 2.439 182 V HA -0.366 3.747 4.120 -0.010 0.000 0.253 182 V C 2.821 178.719 176.094 -0.326 0.000 1.074 182 V CA 2.505 64.546 62.300 -0.432 0.000 1.076 182 V CB -0.431 31.028 31.823 -0.607 0.000 0.664 182 V HN 0.606 nan 8.190 nan 0.000 0.461 183 Q N -0.386 119.181 119.800 -0.388 0.000 2.325 183 Q HA -0.244 4.090 4.340 -0.010 0.000 0.211 183 Q C 1.497 177.390 176.000 -0.179 0.000 0.988 183 Q CA 1.922 57.544 55.803 -0.303 0.000 0.887 183 Q CB -0.598 27.909 28.738 -0.384 0.000 0.915 183 Q HN 0.577 nan 8.270 nan 0.000 0.440 184 F N 0.319 120.243 119.950 -0.042 0.000 2.695 184 F HA 0.166 4.687 4.527 -0.011 0.000 0.301 184 F C 1.124 176.912 175.800 -0.019 0.000 1.182 184 F CA -0.386 57.601 58.000 -0.021 0.000 1.412 184 F CB -0.076 38.912 39.000 -0.020 0.000 1.056 184 F HN 0.042 nan 8.300 nan 0.000 0.522 185 L N -0.983 120.303 121.223 0.105 0.000 2.446 185 L HA 0.145 4.479 4.340 -0.010 0.000 0.219 185 L C 1.205 178.131 176.870 0.094 0.000 1.116 185 L CA 0.553 55.440 54.840 0.078 0.000 0.844 185 L CB -0.649 41.434 42.059 0.040 0.000 0.970 185 L HN -0.150 nan 8.230 nan 0.000 0.457 186 S N -0.257 115.503 115.700 0.100 0.000 2.546 186 S HA 0.341 4.804 4.470 -0.010 0.000 0.290 186 S C 1.329 175.974 174.600 0.076 0.000 1.290 186 S CA 0.724 58.975 58.200 0.085 0.000 1.069 186 S CB 0.265 63.517 63.200 0.085 0.000 0.846 186 S HN 0.640 nan 8.310 nan 0.000 0.495 187 G N 3.672 112.508 108.800 0.059 0.000 2.363 187 G HA2 -0.266 3.688 3.960 -0.010 0.000 0.238 187 G HA3 -0.266 3.688 3.960 -0.010 0.000 0.238 187 G C -0.075 174.853 174.900 0.045 0.000 1.062 187 G CA 0.036 45.164 45.100 0.047 0.000 0.629 187 G HN 0.612 nan 8.290 nan 0.000 0.514 188 K N 1.617 122.053 120.400 0.059 0.000 2.262 188 K HA 0.419 4.733 4.320 -0.010 0.000 0.288 188 K C 1.037 177.676 176.600 0.065 0.000 1.090 188 K CA 0.172 56.497 56.287 0.063 0.000 0.918 188 K CB 1.264 33.814 32.500 0.082 0.000 1.139 188 K HN 0.531 nan 8.250 nan 0.000 0.462 189 E N 3.236 123.464 120.200 0.047 0.000 2.013 189 E HA -0.124 4.220 4.350 -0.010 0.000 0.194 189 E C 1.213 177.845 176.600 0.053 0.000 0.973 189 E CA 0.841 57.263 56.400 0.036 0.000 0.842 189 E CB 0.249 29.959 29.700 0.017 0.000 0.801 189 E HN 0.417 nan 8.360 nan 0.000 0.476 190 R N -0.099 120.430 120.500 0.049 0.000 2.139 190 R HA -0.108 4.226 4.340 -0.010 0.000 0.243 190 R C 2.268 178.636 176.300 0.113 0.000 1.145 190 R CA 1.735 57.875 56.100 0.067 0.000 0.976 190 R CB -0.383 29.942 30.300 0.042 0.000 0.866 190 R HN 0.280 nan 8.270 nan 0.000 0.449 191 T N 0.571 115.191 114.554 0.110 0.000 2.962 191 T HA -0.111 4.233 4.350 -0.010 0.000 0.270 191 T C 1.612 176.457 174.700 0.241 0.000 1.088 191 T CA 0.965 63.163 62.100 0.165 0.000 1.127 191 T CB 0.035 68.978 68.868 0.125 0.000 0.883 191 T HN 0.366 nan 8.240 nan 0.000 0.493 192 Q N 0.250 120.160 119.800 0.183 0.000 2.063 192 Q HA 0.185 4.519 4.340 -0.010 0.000 0.194 192 Q C 2.329 178.476 176.000 0.245 0.000 0.974 192 Q CA 0.522 56.447 55.803 0.203 0.000 0.827 192 Q CB -0.216 28.601 28.738 0.131 0.000 0.902 192 Q HN 0.376 nan 8.270 nan 0.000 0.462 193 I N 1.317 121.977 120.570 0.149 0.000 2.188 193 I HA -0.420 3.744 4.170 -0.010 0.000 0.246 193 I C 2.299 178.621 176.117 0.342 0.000 1.033 193 I CA 1.656 63.038 61.300 0.135 0.000 1.307 193 I CB -0.303 37.766 38.000 0.114 0.000 1.005 193 I HN 0.289 nan 8.210 nan 0.000 0.421 194 E N 0.527 120.955 120.200 0.381 0.000 2.058 194 E HA -0.269 4.075 4.350 -0.010 0.000 0.194 194 E C 1.951 178.870 176.600 0.532 0.000 0.997 194 E CA 1.666 58.350 56.400 0.474 0.000 0.801 194 E CB -0.361 29.617 29.700 0.462 0.000 0.746 194 E HN 0.481 nan 8.360 nan 0.000 0.450 195 F N -0.106 120.030 119.950 0.310 0.000 2.146 195 F HA -0.124 4.396 4.527 -0.011 0.000 0.298 195 F C 1.959 177.849 175.800 0.150 0.000 1.096 195 F CA 1.351 59.401 58.000 0.084 0.000 1.275 195 F CB -0.735 38.117 39.000 -0.246 0.000 1.008 195 F HN 0.160 nan 8.300 nan 0.000 0.480 196 F N 0.696 120.529 119.950 -0.195 0.000 2.147 196 F HA -0.332 4.189 4.527 -0.010 0.000 0.301 196 F C 2.640 178.237 175.800 -0.339 0.000 1.084 196 F CA 2.370 60.130 58.000 -0.400 0.000 1.268 196 F CB -0.585 38.189 39.000 -0.377 0.000 1.009 196 F HN 0.084 nan 8.300 nan 0.000 0.486 197 H N 0.550 119.719 119.070 0.165 0.000 2.333 197 H HA -0.068 4.482 4.556 -0.011 0.000 0.302 197 H C 2.398 177.713 175.328 -0.021 0.000 1.075 197 H CA 2.066 58.172 56.048 0.097 0.000 1.348 197 H CB -0.779 29.088 29.762 0.175 0.000 1.393 197 H HN 0.470 nan 8.280 nan 0.000 0.509 198 I N -1.436 119.201 120.570 0.111 0.000 2.454 198 I HA -0.181 3.983 4.170 -0.010 0.000 0.254 198 I C 2.461 178.517 176.117 -0.102 0.000 1.156 198 I CA 1.110 62.435 61.300 0.043 0.000 1.433 198 I CB -0.666 37.413 38.000 0.132 0.000 1.082 198 I HN -0.072 nan 8.210 nan 0.000 0.432 199 F N 3.297 122.966 119.950 -0.468 0.000 2.014 199 F HA -0.218 4.303 4.527 -0.009 0.000 0.295 199 F C 2.494 178.088 175.800 -0.343 0.000 1.145 199 F CA 2.038 59.705 58.000 -0.556 0.000 1.178 199 F CB -0.437 37.995 39.000 -0.946 0.000 0.972 199 F HN 0.027 nan 8.300 nan 0.000 0.476 200 N N -0.032 118.596 118.700 -0.119 0.000 2.094 200 N HA -0.195 4.539 4.740 -0.010 0.000 0.191 200 N C 1.772 177.223 175.510 -0.097 0.000 1.023 200 N CA 2.187 55.141 53.050 -0.160 0.000 0.857 200 N CB -1.257 37.052 38.487 -0.296 0.000 1.013 200 N HN 0.358 nan 8.380 nan 0.000 0.426 201 T N 2.065 116.572 114.554 -0.078 0.000 2.708 201 T HA -0.012 4.332 4.350 -0.010 0.000 0.266 201 T C 2.203 176.867 174.700 -0.060 0.000 1.037 201 T CA 0.765 62.844 62.100 -0.034 0.000 1.146 201 T CB -0.252 68.622 68.868 0.010 0.000 0.865 201 T HN 0.140 nan 8.240 nan 0.000 0.435 202 L N -0.649 120.508 121.223 -0.111 0.000 2.156 202 L HA -0.004 4.330 4.340 -0.010 0.000 0.208 202 L C 2.257 179.015 176.870 -0.186 0.000 1.095 202 L CA 1.114 55.868 54.840 -0.143 0.000 0.770 202 L CB -0.504 41.455 42.059 -0.167 0.000 0.914 202 L HN 0.284 nan 8.230 nan 0.000 0.439 203 Y N 0.605 120.687 120.300 -0.362 0.000 2.089 203 Y HA -0.266 4.278 4.550 -0.009 0.000 0.282 203 Y C 2.454 178.224 175.900 -0.217 0.000 1.139 203 Y CA 1.560 59.445 58.100 -0.359 0.000 1.123 203 Y CB -0.069 38.135 38.460 -0.426 0.000 0.980 203 Y HN -0.060 nan 8.280 nan 0.000 0.493 204 L N 0.012 121.327 121.223 0.154 0.000 2.089 204 L HA -0.281 4.052 4.340 -0.010 0.000 0.213 204 L C 1.935 178.797 176.870 -0.012 0.000 1.079 204 L CA 1.389 56.282 54.840 0.089 0.000 0.758 204 L CB -0.580 41.502 42.059 0.038 0.000 0.891 204 L HN 0.363 nan 8.230 nan 0.000 0.433 205 L N -0.615 120.576 121.223 -0.054 0.000 2.645 205 L HA 0.008 4.342 4.340 -0.010 0.000 0.235 205 L C 0.608 177.406 176.870 -0.121 0.000 1.150 205 L CA 0.107 54.904 54.840 -0.073 0.000 0.911 205 L CB -0.381 41.642 42.059 -0.060 0.000 1.077 205 L HN 0.219 nan 8.230 nan 0.000 0.438 206 E N 0.554 120.640 120.200 -0.191 0.000 2.269 206 E HA -0.199 4.145 4.350 -0.010 0.000 0.223 206 E C -0.203 176.258 176.600 -0.231 0.000 1.244 206 E CA 0.318 56.561 56.400 -0.261 0.000 0.713 206 E CB -0.458 29.125 29.700 -0.195 0.000 1.178 206 E HN 0.278 nan 8.360 nan 0.000 0.370 207 K N 0.490 120.751 120.400 -0.232 0.000 2.109 207 K HA 0.326 4.640 4.320 -0.010 0.000 0.243 207 K C 0.226 176.677 176.600 -0.248 0.000 1.006 207 K CA -0.623 55.540 56.287 -0.207 0.000 0.917 207 K CB 0.677 33.083 32.500 -0.156 0.000 1.081 207 K HN 0.016 nan 8.250 nan 0.000 0.468 208 Q N 1.504 121.172 119.800 -0.220 0.000 2.303 208 Q HA 0.426 4.760 4.340 -0.010 0.000 0.257 208 Q C -1.205 174.701 176.000 -0.157 0.000 0.941 208 Q CA -0.168 55.511 55.803 -0.206 0.000 0.931 208 Q CB 0.582 29.195 28.738 -0.208 0.000 1.215 208 Q HN 0.638 nan 8.270 nan 0.000 0.437 209 I N 4.837 125.315 120.570 -0.154 0.000 2.406 209 I HA 0.542 4.706 4.170 -0.010 0.000 0.290 209 I C -1.410 174.694 176.117 -0.021 0.000 0.999 209 I CA -0.887 60.364 61.300 -0.082 0.000 1.124 209 I CB 0.919 38.841 38.000 -0.131 0.000 1.289 209 I HN 0.711 nan 8.210 nan 0.000 0.441 210 I N 8.455 129.022 120.570 -0.005 0.000 2.420 210 I HA 0.306 4.470 4.170 -0.010 0.000 0.282 210 I C -0.835 175.248 176.117 -0.055 0.000 1.019 210 I CA -0.656 60.635 61.300 -0.015 0.000 1.130 210 I CB 1.333 39.316 38.000 -0.028 0.000 1.262 210 I HN 0.384 nan 8.210 nan 0.000 0.454 211 L N 5.029 126.188 121.223 -0.108 0.000 2.387 211 L HA 0.847 5.181 4.340 -0.010 0.000 0.266 211 L C 0.234 176.815 176.870 -0.482 0.000 1.059 211 L CA -0.666 53.972 54.840 -0.337 0.000 0.801 211 L CB 1.430 43.191 42.059 -0.497 0.000 1.223 211 L HN 0.689 nan 8.230 nan 0.000 0.456 212 A N 0.848 123.309 122.820 -0.598 0.000 2.513 212 A HA 0.680 4.994 4.320 -0.010 0.000 0.296 212 A C -0.589 176.720 177.584 -0.458 0.000 1.052 212 A CA -0.258 51.503 52.037 -0.460 0.000 0.714 212 A CB 1.624 20.502 19.000 -0.203 0.000 1.279 212 A HN 0.763 nan 8.150 nan 0.000 0.397 213 S N 0.642 116.153 115.700 -0.315 0.000 2.661 213 S HA 0.654 5.118 4.470 -0.010 0.000 0.285 213 S C 0.239 174.847 174.600 0.013 0.000 1.138 213 S CA 0.189 58.281 58.200 -0.180 0.000 0.855 213 S CB 1.689 64.827 63.200 -0.103 0.000 1.136 213 S HN 0.914 nan 8.310 nan 0.000 0.484 214 D N 0.173 120.559 120.400 -0.023 0.000 2.289 214 D HA -0.038 4.596 4.640 -0.010 0.000 0.207 214 D C 0.546 176.946 176.300 0.168 0.000 0.966 214 D CA 0.286 54.319 54.000 0.054 0.000 0.868 214 D CB -0.030 40.767 40.800 -0.005 0.000 0.943 214 D HN 0.721 nan 8.370 nan 0.000 0.514 215 R N -0.418 120.184 120.500 0.169 0.000 2.803 215 R HA 0.425 4.758 4.340 -0.010 0.000 0.276 215 R C -0.506 175.829 176.300 0.059 0.000 0.978 215 R CA -0.917 55.297 56.100 0.191 0.000 0.939 215 R CB 0.747 31.104 30.300 0.095 0.000 1.179 215 R HN -0.044 nan 8.270 nan 0.000 0.472 216 H N 2.532 121.410 119.070 -0.321 0.000 2.948 216 H HA 0.026 4.576 4.556 -0.010 0.000 0.351 216 H C -1.560 173.426 175.328 -0.569 0.000 1.079 216 H CA -0.232 55.242 56.048 -0.957 0.000 1.407 216 H CB 0.953 30.241 29.762 -0.789 0.000 1.373 216 H HN 0.389 nan 8.280 nan 0.000 0.605 217 P HA -0.323 nan 4.420 nan 0.000 0.219 217 P C 1.169 178.411 177.300 -0.097 0.000 1.159 217 P CA 2.407 65.123 63.100 -0.639 0.000 0.944 217 P CB 0.067 31.267 31.700 -0.833 0.000 0.792 218 Q N -0.705 119.232 119.800 0.228 0.000 2.197 218 Q HA -0.236 4.097 4.340 -0.010 0.000 0.211 218 Q C 1.878 177.913 176.000 0.058 0.000 0.993 218 Q CA 1.645 57.527 55.803 0.132 0.000 0.883 218 Q CB -0.492 28.284 28.738 0.063 0.000 0.916 218 Q HN 0.424 nan 8.270 nan 0.000 0.418 219 K N 0.300 120.734 120.400 0.057 0.000 2.459 219 K HA 0.037 4.351 4.320 -0.010 0.000 0.193 219 K C 0.215 176.835 176.600 0.033 0.000 1.030 219 K CA 0.087 56.394 56.287 0.034 0.000 1.026 219 K CB 0.153 32.676 32.500 0.038 0.000 0.809 219 K HN 0.168 nan 8.250 nan 0.000 0.504 220 L N 3.252 124.495 121.223 0.033 0.000 2.400 220 L HA 0.004 4.338 4.340 -0.010 0.000 0.262 220 L C -0.539 176.362 176.870 0.051 0.000 1.309 220 L CA -0.210 54.659 54.840 0.049 0.000 1.186 220 L CB -0.661 41.446 42.059 0.079 0.000 1.375 220 L HN 0.016 nan 8.230 nan 0.000 0.433 221 D N 1.484 121.909 120.400 0.042 0.000 2.382 221 D HA 0.291 4.925 4.640 -0.010 0.000 0.240 221 D C 1.234 177.560 176.300 0.044 0.000 1.146 221 D CA 0.942 54.964 54.000 0.037 0.000 0.897 221 D CB 0.842 41.660 40.800 0.031 0.000 1.197 221 D HN 0.524 nan 8.370 nan 0.000 0.432 222 G N -0.357 108.465 108.800 0.038 0.000 2.179 222 G HA2 -0.187 3.767 3.960 -0.010 0.000 0.257 222 G HA3 -0.187 3.767 3.960 -0.010 0.000 0.257 222 G C -0.136 174.795 174.900 0.052 0.000 1.010 222 G CA 0.274 45.398 45.100 0.041 0.000 0.736 222 G HN 0.425 nan 8.290 nan 0.000 0.513 223 V N 0.838 120.787 119.914 0.058 0.000 2.588 223 V HA 0.685 4.799 4.120 -0.010 0.000 0.304 223 V C 0.937 177.060 176.094 0.048 0.000 1.042 223 V CA -0.370 61.977 62.300 0.078 0.000 0.877 223 V CB 1.807 33.712 31.823 0.138 0.000 0.996 223 V HN 1.087 nan 8.190 nan 0.000 0.425 224 S N 2.106 117.820 115.700 0.023 0.000 2.558 224 S HA -0.050 4.414 4.470 -0.010 0.000 0.287 224 S C 1.008 175.582 174.600 -0.043 0.000 1.321 224 S CA 0.419 58.602 58.200 -0.027 0.000 1.048 224 S CB 0.644 63.801 63.200 -0.072 0.000 0.844 224 S HN 0.845 nan 8.310 nan 0.000 0.512 225 D N 2.128 122.495 120.400 -0.056 0.000 2.149 225 D HA -0.202 4.432 4.640 -0.010 0.000 0.198 225 D C 2.236 178.479 176.300 -0.096 0.000 0.990 225 D CA 1.758 55.721 54.000 -0.061 0.000 0.839 225 D CB -0.170 40.597 40.800 -0.054 0.000 0.948 225 D HN 0.834 nan 8.370 nan 0.000 0.460 226 R N -0.064 120.372 120.500 -0.107 0.000 2.237 226 R HA -0.013 4.321 4.340 -0.010 0.000 0.219 226 R C 2.213 178.412 176.300 -0.169 0.000 1.080 226 R CA 0.601 56.646 56.100 -0.092 0.000 0.995 226 R CB -0.470 29.797 30.300 -0.055 0.000 0.875 226 R HN 0.264 nan 8.270 nan 0.000 0.462 227 L N 0.591 121.661 121.223 -0.256 0.000 2.249 227 L HA 0.011 4.345 4.340 -0.010 0.000 0.207 227 L C 2.241 178.531 176.870 -0.967 0.000 1.090 227 L CA 0.192 54.648 54.840 -0.640 0.000 0.802 227 L CB 0.112 41.929 42.059 -0.403 0.000 0.947 227 L HN -0.034 nan 8.230 nan 0.000 0.453 228 V N -0.617 119.077 119.914 -0.367 0.000 2.307 228 V HA -0.241 3.873 4.120 -0.010 0.000 0.245 228 V C 2.667 178.674 176.094 -0.144 0.000 1.045 228 V CA 1.935 64.173 62.300 -0.103 0.000 1.024 228 V CB -0.582 31.248 31.823 0.010 0.000 0.651 228 V HN 0.610 nan 8.190 nan 0.000 0.449 229 S N 0.266 115.866 115.700 -0.166 0.000 2.419 229 S HA -0.198 4.266 4.470 -0.010 0.000 0.233 229 S C 2.102 176.592 174.600 -0.183 0.000 1.016 229 S CA 0.899 59.021 58.200 -0.131 0.000 0.974 229 S CB -0.406 62.730 63.200 -0.107 0.000 0.786 229 S HN 0.462 nan 8.310 nan 0.000 0.492 230 R N 0.285 120.565 120.500 -0.368 0.000 2.073 230 R HA -0.002 4.331 4.340 -0.010 0.000 0.234 230 R C 1.915 178.081 176.300 -0.224 0.000 1.134 230 R CA 1.512 57.329 56.100 -0.472 0.000 0.952 230 R CB -0.979 28.715 30.300 -1.010 0.000 0.850 230 R HN 0.547 nan 8.270 nan 0.000 0.433 231 F N 1.288 121.199 119.950 -0.065 0.000 2.146 231 F HA -0.067 4.454 4.527 -0.011 0.000 0.298 231 F C 2.283 178.075 175.800 -0.013 0.000 1.096 231 F CA 0.888 58.926 58.000 0.063 0.000 1.275 231 F CB -0.720 38.313 39.000 0.055 0.000 1.008 231 F HN 0.076 nan 8.300 nan 0.000 0.480 232 E N -0.252 119.992 120.200 0.073 0.000 2.268 232 E HA -0.082 4.262 4.350 -0.010 0.000 0.195 232 E C 2.473 179.122 176.600 0.082 0.000 0.995 232 E CA 0.757 57.164 56.400 0.011 0.000 0.836 232 E CB -0.493 29.196 29.700 -0.020 0.000 0.763 232 E HN 0.454 nan 8.360 nan 0.000 0.491 233 G N 0.904 109.760 108.800 0.093 0.000 2.598 233 G HA2 -0.058 3.896 3.960 -0.010 0.000 0.215 233 G HA3 -0.058 3.896 3.960 -0.010 0.000 0.215 233 G C 0.863 175.896 174.900 0.221 0.000 1.131 233 G CA 0.591 45.764 45.100 0.121 0.000 0.785 233 G HN 0.286 nan 8.290 nan 0.000 0.539 234 G N -0.093 108.865 108.800 0.263 0.000 3.329 234 G HA2 0.492 4.446 3.960 -0.010 0.000 0.180 234 G HA3 0.492 4.446 3.960 -0.010 0.000 0.180 234 G C -0.382 174.807 174.900 0.482 0.000 1.640 234 G CA -0.675 44.632 45.100 0.345 0.000 1.018 234 G HN 0.180 nan 8.290 nan 0.000 0.581 235 I N 0.768 121.577 120.570 0.397 0.000 2.389 235 I HA 0.275 4.439 4.170 -0.010 0.000 0.288 235 I C -1.213 175.044 176.117 0.233 0.000 0.999 235 I CA -0.588 60.881 61.300 0.280 0.000 1.129 235 I CB 2.066 40.215 38.000 0.247 0.000 1.288 235 I HN -0.005 nan 8.210 nan 0.000 0.444 236 L N 8.094 129.420 121.223 0.173 0.000 2.260 236 L HA 0.390 4.724 4.340 -0.010 0.000 0.289 236 L C -0.019 176.995 176.870 0.240 0.000 1.057 236 L CA -0.400 54.546 54.840 0.177 0.000 0.811 236 L CB 1.228 43.314 42.059 0.045 0.000 1.184 236 L HN 0.301 nan 8.230 nan 0.000 0.429 237 V N 0.841 120.926 119.914 0.285 0.000 2.581 237 V HA 0.636 4.750 4.120 -0.010 0.000 0.303 237 V C -0.121 176.081 176.094 0.180 0.000 1.041 237 V CA -0.925 61.502 62.300 0.211 0.000 0.907 237 V CB 1.835 33.737 31.823 0.132 0.000 0.994 237 V HN 0.754 nan 8.190 nan 0.000 0.442 238 E N 2.880 123.063 120.200 -0.027 0.000 2.242 238 E HA 0.590 4.934 4.350 -0.010 0.000 0.275 238 E C -1.244 175.213 176.600 -0.240 0.000 1.002 238 E CA -0.927 55.175 56.400 -0.498 0.000 0.841 238 E CB 1.823 31.254 29.700 -0.448 0.000 1.109 238 E HN 0.793 nan 8.360 nan 0.000 0.394 239 I N 3.492 123.900 120.570 -0.270 0.000 2.359 239 I HA 0.214 4.378 4.170 -0.010 0.000 0.284 239 I C -0.206 175.852 176.117 -0.099 0.000 1.018 239 I CA -0.243 60.999 61.300 -0.097 0.000 1.173 239 I CB 1.203 39.198 38.000 -0.009 0.000 1.326 239 I HN 0.435 nan 8.210 nan 0.000 0.462 240 E N 6.988 127.150 120.200 -0.064 0.000 2.183 240 E HA 0.282 4.626 4.350 -0.010 0.000 0.250 240 E C -1.151 175.436 176.600 -0.021 0.000 0.901 240 E CA -0.978 55.394 56.400 -0.047 0.000 0.741 240 E CB 1.136 30.811 29.700 -0.043 0.000 1.182 240 E HN 0.445 nan 8.360 nan 0.000 0.425 241 L N 6.464 127.675 121.223 -0.020 0.000 2.536 241 L HA 0.011 4.345 4.340 -0.010 0.000 0.282 241 L C 0.864 177.720 176.870 -0.022 0.000 1.147 241 L CA 0.619 55.447 54.840 -0.019 0.000 0.936 241 L CB -0.153 41.892 42.059 -0.023 0.000 1.279 241 L HN 0.558 nan 8.230 nan 0.000 0.461 242 D N 2.029 122.421 120.400 -0.013 0.000 2.197 242 D HA 0.083 4.716 4.640 -0.010 0.000 0.290 242 D C 0.367 176.652 176.300 -0.026 0.000 1.145 242 D CA -0.351 53.642 54.000 -0.013 0.000 1.061 242 D CB 0.548 41.351 40.800 0.006 0.000 1.151 242 D HN 0.284 nan 8.370 nan 0.000 0.504 243 N N -0.362 118.333 118.700 -0.009 0.000 2.508 243 N HA -0.000 4.733 4.740 -0.010 0.000 0.186 243 N C 1.721 177.253 175.510 0.037 0.000 1.034 243 N CA 0.228 53.244 53.050 -0.057 0.000 0.885 243 N CB 0.356 38.811 38.487 -0.053 0.000 1.135 243 N HN 0.271 nan 8.380 nan 0.000 0.435 244 K N 0.654 121.186 120.400 0.219 0.000 2.209 244 K HA -0.001 4.313 4.320 -0.010 0.000 0.204 244 K C 1.691 178.425 176.600 0.223 0.000 1.048 244 K CA 1.138 57.656 56.287 0.385 0.000 0.940 244 K CB -0.054 32.562 32.500 0.192 0.000 0.729 244 K HN 0.128 nan 8.250 nan 0.000 0.451 245 T N 0.722 115.336 114.554 0.100 0.000 2.812 245 T HA -0.057 4.287 4.350 -0.010 0.000 0.264 245 T C 1.804 176.518 174.700 0.022 0.000 1.042 245 T CA 0.935 63.060 62.100 0.042 0.000 1.140 245 T CB -0.017 68.857 68.868 0.010 0.000 0.870 245 T HN 0.221 nan 8.240 nan 0.000 0.445 246 R N -0.184 120.313 120.500 -0.005 0.000 2.092 246 R HA 0.059 4.393 4.340 -0.010 0.000 0.231 246 R C 2.126 178.421 176.300 -0.009 0.000 1.119 246 R CA 0.869 56.942 56.100 -0.045 0.000 0.970 246 R CB -0.494 29.742 30.300 -0.107 0.000 0.864 246 R HN 0.363 nan 8.270 nan 0.000 0.440 247 F N 1.544 121.477 119.950 -0.027 0.000 2.024 247 F HA -0.383 4.138 4.527 -0.011 0.000 0.296 247 F C 2.459 178.241 175.800 -0.030 0.000 1.137 247 F CA 1.756 59.742 58.000 -0.024 0.000 1.200 247 F CB -0.151 38.835 39.000 -0.023 0.000 0.954 247 F HN -0.040 nan 8.300 nan 0.000 0.497 248 K N 0.200 120.710 120.400 0.184 0.000 2.044 248 K HA -0.202 4.111 4.320 -0.010 0.000 0.210 248 K C 1.871 178.482 176.600 0.019 0.000 1.049 248 K CA 1.994 58.319 56.287 0.062 0.000 0.927 248 K CB -0.466 32.041 32.500 0.011 0.000 0.713 248 K HN 0.303 nan 8.250 nan 0.000 0.443 249 I N 1.048 121.614 120.570 -0.007 0.000 2.226 249 I HA -0.279 3.885 4.170 -0.010 0.000 0.245 249 I C 2.080 178.196 176.117 -0.002 0.000 1.100 249 I CA 0.880 62.154 61.300 -0.044 0.000 1.374 249 I CB -0.333 37.619 38.000 -0.079 0.000 1.057 249 I HN 0.133 nan 8.210 nan 0.000 0.413 250 I N 0.961 121.544 120.570 0.022 0.000 2.142 250 I HA -0.280 3.884 4.170 -0.010 0.000 0.240 250 I C 2.435 178.587 176.117 0.060 0.000 1.078 250 I CA 1.747 63.074 61.300 0.044 0.000 1.343 250 I CB -1.426 36.596 38.000 0.037 0.000 1.046 250 I HN 0.236 nan 8.210 nan 0.000 0.405 251 K N 0.589 121.027 120.400 0.063 0.000 2.020 251 K HA -0.201 4.113 4.320 -0.010 0.000 0.212 251 K C 2.090 178.714 176.600 0.039 0.000 1.050 251 K CA 1.453 57.773 56.287 0.056 0.000 0.929 251 K CB -0.103 32.431 32.500 0.058 0.000 0.714 251 K HN 0.250 nan 8.250 nan 0.000 0.443 252 E N 0.705 120.917 120.200 0.019 0.000 2.106 252 E HA -0.142 4.202 4.350 -0.010 0.000 0.192 252 E C 1.875 178.482 176.600 0.012 0.000 0.984 252 E CA 0.994 57.393 56.400 -0.001 0.000 0.806 252 E CB 0.076 29.755 29.700 -0.035 0.000 0.750 252 E HN 0.131 nan 8.360 nan 0.000 0.458 253 K N 0.699 121.127 120.400 0.046 0.000 2.025 253 K HA -0.037 4.277 4.320 -0.010 0.000 0.207 253 K C 2.400 179.150 176.600 0.250 0.000 1.049 253 K CA 0.554 56.910 56.287 0.116 0.000 0.933 253 K CB -0.751 31.862 32.500 0.188 0.000 0.714 253 K HN 0.154 nan 8.250 nan 0.000 0.438 254 L N 1.044 122.386 121.223 0.198 0.000 2.042 254 L HA -0.208 4.126 4.340 -0.010 0.000 0.210 254 L C 2.366 179.329 176.870 0.155 0.000 1.076 254 L CA 1.499 56.453 54.840 0.190 0.000 0.749 254 L CB -0.336 41.779 42.059 0.094 0.000 0.893 254 L HN 0.158 nan 8.230 nan 0.000 0.432 255 K N -0.347 120.104 120.400 0.086 0.000 2.057 255 K HA -0.233 4.081 4.320 -0.010 0.000 0.207 255 K C 2.100 178.716 176.600 0.026 0.000 1.049 255 K CA 1.422 57.737 56.287 0.046 0.000 0.931 255 K CB -0.159 32.351 32.500 0.017 0.000 0.714 255 K HN 0.310 nan 8.250 nan 0.000 0.440 256 E N 0.154 120.344 120.200 -0.018 0.000 2.118 256 E HA -0.183 4.161 4.350 -0.010 0.000 0.195 256 E C 1.576 178.071 176.600 -0.176 0.000 0.992 256 E CA 1.220 57.532 56.400 -0.148 0.000 0.804 256 E CB -0.005 29.522 29.700 -0.288 0.000 0.741 256 E HN 0.271 nan 8.360 nan 0.000 0.458 257 F N 0.334 120.285 119.950 0.002 0.000 2.615 257 F HA 0.061 4.584 4.527 -0.008 0.000 0.297 257 F C 0.774 176.575 175.800 0.002 0.000 1.124 257 F CA 0.400 58.403 58.000 0.003 0.000 1.451 257 F CB 0.106 39.111 39.000 0.008 0.000 1.103 257 F HN -0.029 nan 8.300 nan 0.000 0.569 258 N N 1.316 120.112 118.700 0.160 0.000 2.699 258 N HA -0.174 4.560 4.740 -0.010 0.000 0.257 258 N C -1.026 174.546 175.510 0.103 0.000 1.077 258 N CA 0.238 53.348 53.050 0.100 0.000 0.702 258 N CB -1.214 37.312 38.487 0.066 0.000 0.886 258 N HN 0.177 nan 8.380 nan 0.000 0.549 259 L N -0.313 120.975 121.223 0.107 0.000 2.304 259 L HA 0.503 4.837 4.340 -0.010 0.000 0.268 259 L C 0.803 177.694 176.870 0.035 0.000 1.010 259 L CA -0.865 54.009 54.840 0.056 0.000 0.813 259 L CB 1.492 43.576 42.059 0.042 0.000 1.315 259 L HN 0.220 nan 8.230 nan 0.000 0.445 260 E N 1.302 121.506 120.200 0.006 0.000 2.197 260 E HA 0.342 4.686 4.350 -0.010 0.000 0.281 260 E C -1.156 175.431 176.600 -0.021 0.000 0.995 260 E CA -0.755 55.642 56.400 -0.005 0.000 0.808 260 E CB 1.188 30.880 29.700 -0.014 0.000 1.093 260 E HN 0.370 nan 8.360 nan 0.000 0.394 261 L N 5.557 126.773 121.223 -0.011 0.000 2.477 261 L HA 0.208 4.542 4.340 -0.010 0.000 0.272 261 L C 0.302 177.150 176.870 -0.037 0.000 1.157 261 L CA 0.334 55.164 54.840 -0.017 0.000 0.889 261 L CB -0.277 41.782 42.059 0.000 0.000 1.158 261 L HN 0.461 nan 8.230 nan 0.000 0.473 262 R N 1.886 122.347 120.500 -0.064 0.000 2.522 262 R HA 0.348 4.682 4.340 -0.010 0.000 0.283 262 R C -0.020 176.231 176.300 -0.082 0.000 1.074 262 R CA -1.015 55.040 56.100 -0.077 0.000 0.925 262 R CB 1.406 31.641 30.300 -0.108 0.000 1.205 262 R HN 0.325 nan 8.270 nan 0.000 0.436 263 K N 1.431 121.808 120.400 -0.039 0.000 2.148 263 K HA -0.318 3.996 4.320 -0.010 0.000 0.213 263 K C 0.821 177.400 176.600 -0.035 0.000 1.050 263 K CA 2.683 58.963 56.287 -0.012 0.000 0.932 263 K CB -0.011 32.494 32.500 0.008 0.000 0.717 263 K HN 0.631 nan 8.250 nan 0.000 0.462 264 E N 0.019 120.166 120.200 -0.090 0.000 2.058 264 E HA -0.174 4.170 4.350 -0.010 0.000 0.194 264 E C 2.060 178.535 176.600 -0.207 0.000 0.997 264 E CA 1.504 57.835 56.400 -0.114 0.000 0.801 264 E CB -0.170 29.430 29.700 -0.168 0.000 0.746 264 E HN 0.050 nan 8.360 nan 0.000 0.450 265 V N 1.088 120.736 119.914 -0.444 0.000 2.283 265 V HA -0.194 3.919 4.120 -0.010 0.000 0.243 265 V C 2.279 178.340 176.094 -0.054 0.000 1.039 265 V CA 1.566 63.569 62.300 -0.495 0.000 1.016 265 V CB -0.385 31.116 31.823 -0.537 0.000 0.650 265 V HN 0.284 nan 8.190 nan 0.000 0.449 266 I N -0.011 120.532 120.570 -0.044 0.000 2.264 266 I HA -0.279 3.884 4.170 -0.010 0.000 0.248 266 I C 2.187 178.323 176.117 0.032 0.000 1.111 266 I CA 1.880 63.193 61.300 0.022 0.000 1.382 266 I CB -0.173 37.855 38.000 0.045 0.000 1.060 266 I HN 0.346 nan 8.210 nan 0.000 0.418 267 D N -0.533 119.894 120.400 0.045 0.000 2.183 267 D HA -0.191 4.443 4.640 -0.010 0.000 0.203 267 D C 1.787 178.134 176.300 0.077 0.000 0.969 267 D CA 1.016 55.040 54.000 0.040 0.000 0.842 267 D CB -0.098 40.735 40.800 0.054 0.000 0.957 267 D HN 0.475 nan 8.370 nan 0.000 0.484 268 Y N 1.568 121.902 120.300 0.058 0.000 2.133 268 Y HA -0.118 4.426 4.550 -0.011 0.000 0.287 268 Y C 2.227 178.166 175.900 0.065 0.000 1.134 268 Y CA 1.322 59.489 58.100 0.112 0.000 1.133 268 Y CB -0.415 38.224 38.460 0.298 0.000 0.987 268 Y HN -0.146 nan 8.280 nan 0.000 0.502 269 L N -0.182 121.158 121.223 0.194 0.000 2.261 269 L HA -0.247 4.087 4.340 -0.010 0.000 0.216 269 L C 2.394 179.221 176.870 -0.070 0.000 1.114 269 L CA 0.870 55.749 54.840 0.065 0.000 0.777 269 L CB -0.550 41.583 42.059 0.123 0.000 0.910 269 L HN 0.369 nan 8.230 nan 0.000 0.440 270 L N -0.604 120.560 121.223 -0.097 0.000 2.044 270 L HA -0.138 4.196 4.340 -0.010 0.000 0.205 270 L C 2.087 178.850 176.870 -0.179 0.000 1.075 270 L CA 1.267 56.004 54.840 -0.172 0.000 0.747 270 L CB -0.166 41.754 42.059 -0.231 0.000 0.903 270 L HN 0.265 nan 8.230 nan 0.000 0.435 271 E N -0.316 119.773 120.200 -0.186 0.000 2.437 271 E HA 0.021 4.365 4.350 -0.010 0.000 0.189 271 E C 0.328 176.780 176.600 -0.247 0.000 1.054 271 E CA 0.006 56.295 56.400 -0.185 0.000 0.874 271 E CB 0.253 29.870 29.700 -0.139 0.000 1.011 271 E HN 0.541 nan 8.360 nan 0.000 0.474 272 N N 0.367 118.886 118.700 -0.301 0.000 2.082 272 N HA 0.009 4.742 4.740 -0.010 0.000 0.228 272 N C -0.317 175.087 175.510 -0.176 0.000 1.341 272 N CA 0.225 53.081 53.050 -0.323 0.000 0.873 272 N CB 1.526 39.599 38.487 -0.689 0.000 1.137 272 N HN -0.004 nan 8.380 nan 0.000 0.505 273 T N -2.107 112.369 114.554 -0.130 0.000 2.879 273 T HA 0.379 4.723 4.350 -0.010 0.000 0.290 273 T C 0.392 175.054 174.700 -0.063 0.000 0.993 273 T CA -0.611 61.446 62.100 -0.071 0.000 0.975 273 T CB 3.126 71.968 68.868 -0.043 0.000 0.981 273 T HN -0.291 nan 8.240 nan 0.000 0.439 274 K N 1.734 122.109 120.400 -0.042 0.000 2.350 274 K HA 0.138 4.452 4.320 -0.010 0.000 0.196 274 K C 0.382 176.969 176.600 -0.022 0.000 1.084 274 K CA 0.499 56.764 56.287 -0.036 0.000 0.967 274 K CB 0.261 32.745 32.500 -0.028 0.000 0.950 274 K HN 0.851 nan 8.250 nan 0.000 0.512 275 N N -1.633 117.062 118.700 -0.009 0.000 2.402 275 N HA 0.083 4.817 4.740 -0.010 0.000 0.294 275 N C 0.898 176.413 175.510 0.008 0.000 1.203 275 N CA -0.534 52.518 53.050 0.003 0.000 0.838 275 N CB 1.175 39.672 38.487 0.018 0.000 1.306 275 N HN -0.326 nan 8.380 nan 0.000 0.510 276 V N 0.906 120.828 119.914 0.013 0.000 2.407 276 V HA -0.180 3.934 4.120 -0.010 0.000 0.248 276 V C 2.505 178.627 176.094 0.047 0.000 1.055 276 V CA 1.658 63.969 62.300 0.018 0.000 1.049 276 V CB -0.815 31.010 31.823 0.003 0.000 0.662 276 V HN 0.650 nan 8.190 nan 0.000 0.455 277 R N -0.221 120.314 120.500 0.058 0.000 2.096 277 R HA -0.228 4.106 4.340 -0.010 0.000 0.240 277 R C 2.374 178.708 176.300 0.056 0.000 1.139 277 R CA 2.124 58.265 56.100 0.069 0.000 0.952 277 R CB -0.277 30.064 30.300 0.068 0.000 0.854 277 R HN 0.637 nan 8.270 nan 0.000 0.436 278 E N 0.305 120.528 120.200 0.038 0.000 2.012 278 E HA -0.210 4.134 4.350 -0.010 0.000 0.197 278 E C 1.993 178.614 176.600 0.036 0.000 1.007 278 E CA 1.656 58.073 56.400 0.029 0.000 0.816 278 E CB -0.221 29.486 29.700 0.012 0.000 0.762 278 E HN 0.232 nan 8.360 nan 0.000 0.451 279 I N 1.552 122.141 120.570 0.032 0.000 2.224 279 I HA -0.443 3.720 4.170 -0.010 0.000 0.223 279 I C 2.753 178.908 176.117 0.064 0.000 0.979 279 I CA 2.209 63.535 61.300 0.044 0.000 1.295 279 I CB -0.926 37.096 38.000 0.037 0.000 1.002 279 I HN 0.270 nan 8.210 nan 0.000 0.381 280 E N 1.516 121.770 120.200 0.089 0.000 2.160 280 E HA -0.184 4.160 4.350 -0.010 0.000 0.195 280 E C 2.224 178.876 176.600 0.086 0.000 0.991 280 E CA 1.365 57.847 56.400 0.137 0.000 0.810 280 E CB -0.773 29.038 29.700 0.186 0.000 0.742 280 E HN 0.621 nan 8.360 nan 0.000 0.466 281 G N 1.589 110.428 108.800 0.065 0.000 2.476 281 G HA2 -0.303 3.651 3.960 -0.010 0.000 0.218 281 G HA3 -0.303 3.651 3.960 -0.010 0.000 0.218 281 G C 1.581 176.489 174.900 0.013 0.000 1.164 281 G CA 1.187 46.312 45.100 0.042 0.000 0.768 281 G HN 0.242 nan 8.290 nan 0.000 0.560 282 K N -0.256 120.157 120.400 0.021 0.000 2.186 282 K HA 0.235 4.548 4.320 -0.010 0.000 0.202 282 K C 2.330 178.911 176.600 -0.031 0.000 1.052 282 K CA 0.320 56.618 56.287 0.019 0.000 0.965 282 K CB -0.038 32.508 32.500 0.078 0.000 0.746 282 K HN 0.328 nan 8.250 nan 0.000 0.457 283 I N 1.217 121.745 120.570 -0.070 0.000 2.830 283 I HA -0.208 3.956 4.170 -0.010 0.000 0.263 283 I C 1.731 177.538 176.117 -0.517 0.000 1.230 283 I CA 1.082 62.245 61.300 -0.227 0.000 1.480 283 I CB -0.166 37.736 38.000 -0.164 0.000 1.095 283 I HN 0.112 nan 8.210 nan 0.000 0.455 284 K N 0.453 120.639 120.400 -0.357 0.000 2.098 284 K HA -0.050 4.264 4.320 -0.010 0.000 0.203 284 K C 2.003 178.492 176.600 -0.186 0.000 1.051 284 K CA 0.796 56.888 56.287 -0.325 0.000 0.957 284 K CB -0.057 32.374 32.500 -0.114 0.000 0.738 284 K HN 0.074 nan 8.250 nan 0.000 0.447 285 L N 1.447 122.601 121.223 -0.115 0.000 2.131 285 L HA -0.140 4.194 4.340 -0.010 0.000 0.210 285 L C 2.000 178.821 176.870 -0.082 0.000 1.092 285 L CA 1.505 56.298 54.840 -0.078 0.000 0.759 285 L CB -0.342 41.685 42.059 -0.053 0.000 0.903 285 L HN 0.155 nan 8.230 nan 0.000 0.435 286 I N -1.020 119.495 120.570 -0.093 0.000 2.315 286 I HA -0.264 3.900 4.170 -0.010 0.000 0.248 286 I C 2.202 178.267 176.117 -0.086 0.000 1.117 286 I CA 0.935 62.203 61.300 -0.053 0.000 1.404 286 I CB -0.241 37.752 38.000 -0.012 0.000 1.071 286 I HN 0.116 nan 8.210 nan 0.000 0.419 287 K N 0.604 120.898 120.400 -0.176 0.000 2.555 287 K HA -0.069 4.245 4.320 -0.010 0.000 0.193 287 K C 1.455 178.012 176.600 -0.073 0.000 1.032 287 K CA 0.860 57.059 56.287 -0.147 0.000 1.004 287 K CB 0.182 32.527 32.500 -0.259 0.000 0.804 287 K HN 0.155 nan 8.250 nan 0.000 0.496 288 L N -0.109 121.074 121.223 -0.066 0.000 2.588 288 L HA 0.241 4.575 4.340 -0.010 0.000 0.194 288 L C 0.021 176.872 176.870 -0.032 0.000 1.070 288 L CA 0.794 55.609 54.840 -0.041 0.000 0.852 288 L CB 0.300 42.334 42.059 -0.043 0.000 1.199 288 L HN 0.103 nan 8.230 nan 0.000 0.486 289 K N -0.862 119.515 120.400 -0.038 0.000 3.202 289 K HA 0.579 4.893 4.320 -0.010 0.000 0.206 289 K C 0.432 177.011 176.600 -0.035 0.000 1.142 289 K CA 0.022 56.287 56.287 -0.036 0.000 0.979 289 K CB 0.192 32.667 32.500 -0.042 0.000 0.863 289 K HN 0.170 nan 8.250 nan 0.000 0.479 290 G N 1.476 110.267 108.800 -0.015 0.000 2.633 290 G HA2 -0.386 3.568 3.960 -0.010 0.000 0.263 290 G HA3 -0.386 3.568 3.960 -0.010 0.000 0.263 290 G C -0.092 174.836 174.900 0.047 0.000 1.310 290 G CA 0.417 45.527 45.100 0.017 0.000 0.914 290 G HN 0.464 nan 8.290 nan 0.000 0.569 291 F N 0.960 120.858 119.950 -0.088 0.000 2.592 291 F HA 0.256 4.777 4.527 -0.011 0.000 0.280 291 F C 2.555 178.268 175.800 -0.144 0.000 1.083 291 F CA 1.180 59.107 58.000 -0.121 0.000 1.365 291 F CB -0.019 38.914 39.000 -0.111 0.000 1.100 291 F HN 0.636 nan 8.300 nan 0.000 0.633 292 E N -0.298 119.848 120.200 -0.089 0.000 2.515 292 E HA -0.027 4.317 4.350 -0.010 0.000 0.201 292 E C 1.869 178.336 176.600 -0.222 0.000 1.071 292 E CA 0.902 57.195 56.400 -0.179 0.000 0.880 292 E CB -0.555 29.123 29.700 -0.035 0.000 0.828 292 E HN 0.495 nan 8.360 nan 0.000 0.540 293 G N 0.956 109.626 108.800 -0.217 0.000 2.603 293 G HA2 0.012 3.966 3.960 -0.010 0.000 0.214 293 G HA3 0.012 3.966 3.960 -0.010 0.000 0.214 293 G C 1.441 176.196 174.900 -0.241 0.000 1.140 293 G CA -0.159 44.832 45.100 -0.181 0.000 0.800 293 G HN 0.129 nan 8.290 nan 0.000 0.533 294 L N 0.008 120.992 121.223 -0.399 0.000 2.034 294 L HA 0.061 4.395 4.340 -0.010 0.000 0.203 294 L C 2.660 179.273 176.870 -0.429 0.000 1.074 294 L CA 0.971 55.555 54.840 -0.426 0.000 0.748 294 L CB -0.401 41.292 42.059 -0.610 0.000 0.905 294 L HN 0.223 nan 8.230 nan 0.000 0.439 295 E N -0.374 119.437 120.200 -0.648 0.000 2.396 295 E HA -0.246 4.098 4.350 -0.010 0.000 0.200 295 E C 2.042 178.519 176.600 -0.205 0.000 1.023 295 E CA 0.610 56.740 56.400 -0.450 0.000 0.857 295 E CB 0.110 29.518 29.700 -0.487 0.000 0.775 295 E HN 0.309 nan 8.360 nan 0.000 0.525 296 R N 0.783 121.171 120.500 -0.188 0.000 2.048 296 R HA -0.091 4.243 4.340 -0.010 0.000 0.224 296 R C 2.247 178.502 176.300 -0.076 0.000 1.163 296 R CA 1.146 57.180 56.100 -0.110 0.000 0.956 296 R CB 0.038 30.278 30.300 -0.101 0.000 0.849 296 R HN -0.180 nan 8.270 nan 0.000 0.435 297 K N 0.930 121.282 120.400 -0.079 0.000 2.026 297 K HA -0.126 4.188 4.320 -0.010 0.000 0.208 297 K C 1.932 178.516 176.600 -0.026 0.000 1.048 297 K CA 1.696 57.953 56.287 -0.049 0.000 0.929 297 K CB -0.049 32.422 32.500 -0.049 0.000 0.713 297 K HN 0.175 nan 8.250 nan 0.000 0.439 298 E N -0.471 119.716 120.200 -0.022 0.000 2.072 298 E HA -0.129 4.214 4.350 -0.010 0.000 0.190 298 E C 2.097 178.736 176.600 0.064 0.000 0.982 298 E CA 0.952 57.378 56.400 0.044 0.000 0.803 298 E CB 0.058 29.836 29.700 0.130 0.000 0.755 298 E HN 0.057 nan 8.360 nan 0.000 0.453 299 R N 0.594 121.123 120.500 0.048 0.000 2.175 299 R HA 0.065 4.399 4.340 -0.010 0.000 0.202 299 R C 2.058 178.370 176.300 0.020 0.000 1.018 299 R CA 0.561 56.697 56.100 0.061 0.000 1.029 299 R CB 0.033 30.385 30.300 0.087 0.000 0.959 299 R HN -0.123 nan 8.270 nan 0.000 0.480 300 K N 0.930 121.327 120.400 -0.005 0.000 2.009 300 K HA -0.127 4.187 4.320 -0.010 0.000 0.210 300 K C 1.721 178.314 176.600 -0.012 0.000 1.049 300 K CA 1.555 57.834 56.287 -0.014 0.000 0.929 300 K CB -0.140 32.343 32.500 -0.028 0.000 0.714 300 K HN 0.306 nan 8.250 nan 0.000 0.440 301 E N 0.324 120.516 120.200 -0.012 0.000 2.204 301 E HA -0.154 4.190 4.350 -0.010 0.000 0.195 301 E C 1.601 178.197 176.600 -0.006 0.000 0.990 301 E CA 0.767 57.159 56.400 -0.013 0.000 0.821 301 E CB 0.051 29.744 29.700 -0.013 0.000 0.750 301 E HN 0.254 nan 8.360 nan 0.000 0.477 302 R N 0.494 120.996 120.500 0.004 0.000 2.334 302 R HA 0.040 4.373 4.340 -0.010 0.000 0.220 302 R C 0.665 176.973 176.300 0.013 0.000 0.917 302 R CA 0.184 56.291 56.100 0.011 0.000 1.073 302 R CB 0.321 30.632 30.300 0.019 0.000 1.056 302 R HN 0.080 nan 8.270 nan 0.000 0.506 303 D N 0.762 121.166 120.400 0.006 0.000 2.338 303 D HA -0.044 4.590 4.640 -0.010 0.000 0.208 303 D C 1.552 177.847 176.300 -0.007 0.000 0.997 303 D CA 0.582 54.585 54.000 0.005 0.000 0.880 303 D CB 0.322 41.124 40.800 0.003 0.000 0.980 303 D HN 0.084 nan 8.370 nan 0.000 0.509 304 K N 0.852 121.242 120.400 -0.017 0.000 2.209 304 K HA -0.023 4.290 4.320 -0.010 0.000 0.204 304 K C 1.592 178.177 176.600 -0.025 0.000 1.048 304 K CA 0.638 56.907 56.287 -0.031 0.000 0.940 304 K CB 0.070 32.547 32.500 -0.038 0.000 0.729 304 K HN 0.098 nan 8.250 nan 0.000 0.451 305 L N 0.814 122.032 121.223 -0.009 0.000 2.629 305 L HA 0.096 4.429 4.340 -0.010 0.000 0.230 305 L C 0.719 177.599 176.870 0.017 0.000 1.151 305 L CA -0.433 54.409 54.840 0.003 0.000 0.924 305 L CB 0.086 42.151 42.059 0.010 0.000 1.137 305 L HN 0.136 nan 8.230 nan 0.000 0.457 306 M N 0.031 119.639 119.600 0.013 0.000 2.814 306 M HA -0.063 4.411 4.480 -0.010 0.000 0.203 306 M C 1.666 177.983 176.300 0.030 0.000 1.193 306 M CA 0.675 55.990 55.300 0.026 0.000 1.040 306 M CB -0.918 31.696 32.600 0.023 0.000 1.796 306 M HN 0.203 nan 8.290 nan 0.000 0.454 307 Q N -0.658 119.158 119.800 0.027 0.000 2.436 307 Q HA -0.115 4.219 4.340 -0.010 0.000 0.209 307 Q C 1.295 177.348 176.000 0.087 0.000 0.965 307 Q CA 0.898 56.721 55.803 0.034 0.000 0.910 307 Q CB 0.187 28.938 28.738 0.022 0.000 0.980 307 Q HN 0.457 nan 8.270 nan 0.000 0.491 308 I N -1.015 119.606 120.570 0.085 0.000 2.235 308 I HA -0.192 3.972 4.170 -0.010 0.000 0.241 308 I C 2.011 178.196 176.117 0.113 0.000 1.085 308 I CA 0.667 62.030 61.300 0.104 0.000 1.378 308 I CB -0.460 37.595 38.000 0.092 0.000 1.076 308 I HN 0.013 nan 8.210 nan 0.000 0.415 309 V N 0.657 120.626 119.914 0.092 0.000 3.241 309 V HA -0.165 3.949 4.120 -0.010 0.000 0.269 309 V C 2.182 178.347 176.094 0.119 0.000 1.151 309 V CA 1.432 63.787 62.300 0.092 0.000 1.158 309 V CB -0.485 31.380 31.823 0.068 0.000 0.764 309 V HN 0.375 nan 8.190 nan 0.000 0.508 310 E N -0.600 119.681 120.200 0.134 0.000 2.023 310 E HA -0.028 4.316 4.350 -0.010 0.000 0.195 310 E C 1.721 178.578 176.600 0.429 0.000 0.964 310 E CA 1.521 58.031 56.400 0.183 0.000 0.845 310 E CB -0.080 29.650 29.700 0.050 0.000 0.813 310 E HN 0.645 nan 8.360 nan 0.000 0.476 311 F N -0.447 119.544 119.950 0.068 0.000 2.549 311 F HA -0.006 4.515 4.527 -0.010 0.000 0.275 311 F C 2.134 178.008 175.800 0.124 0.000 0.990 311 F CA -0.098 57.955 58.000 0.089 0.000 1.274 311 F CB 0.606 39.648 39.000 0.069 0.000 1.064 311 F HN -0.154 nan 8.300 nan 0.000 0.715 312 V N 0.376 120.459 119.914 0.281 0.000 2.759 312 V HA -0.244 3.870 4.120 -0.010 0.000 0.256 312 V C 2.303 178.515 176.094 0.197 0.000 1.080 312 V CA 1.610 64.040 62.300 0.216 0.000 1.101 312 V CB -1.241 30.686 31.823 0.174 0.000 0.698 312 V HN 0.367 nan 8.190 nan 0.000 0.477 313 A N 0.666 123.589 122.820 0.171 0.000 1.969 313 A HA -0.146 4.168 4.320 -0.010 0.000 0.218 313 A C 2.039 179.688 177.584 0.108 0.000 1.169 313 A CA 1.776 53.893 52.037 0.133 0.000 0.635 313 A CB -0.444 18.626 19.000 0.117 0.000 0.810 313 A HN 0.575 nan 8.150 nan 0.000 0.445 314 N N -1.985 116.775 118.700 0.101 0.000 2.415 314 N HA 0.029 4.763 4.740 -0.010 0.000 0.176 314 N C 1.213 176.726 175.510 0.004 0.000 1.042 314 N CA 0.627 53.692 53.050 0.026 0.000 0.902 314 N CB -0.394 38.079 38.487 -0.022 0.000 0.986 314 N HN 0.609 nan 8.380 nan 0.000 0.447 315 Y N 0.696 120.953 120.300 -0.071 0.000 2.540 315 Y HA -0.031 4.513 4.550 -0.010 0.000 0.240 315 Y C 0.269 176.143 175.900 -0.043 0.000 1.003 315 Y CA 1.021 59.084 58.100 -0.060 0.000 1.018 315 Y CB -0.676 37.794 38.460 0.017 0.000 1.043 315 Y HN -0.066 nan 8.280 nan 0.000 0.471 316 Y N 1.754 122.088 120.300 0.056 0.000 2.623 316 Y HA 0.378 4.922 4.550 -0.010 0.000 0.341 316 Y C 0.485 176.391 175.900 0.011 0.000 1.292 316 Y CA -0.334 57.746 58.100 -0.032 0.000 1.840 316 Y CB -0.837 37.661 38.460 0.064 0.000 1.865 316 Y HN 0.424 nan 8.280 nan 0.000 0.440 317 A N 2.119 124.947 122.820 0.014 0.000 1.592 317 A HA -0.107 4.206 4.320 -0.010 0.000 0.235 317 A C -0.516 177.121 177.584 0.088 0.000 1.158 317 A CA 0.708 52.763 52.037 0.030 0.000 0.820 317 A CB -1.408 17.585 19.000 -0.011 0.000 1.142 317 A HN 0.361 nan 8.150 nan 0.000 0.258 318 V N 3.913 123.883 119.914 0.094 0.000 2.656 318 V HA 0.409 4.523 4.120 -0.010 0.000 0.307 318 V C 0.310 176.452 176.094 0.079 0.000 1.051 318 V CA -0.796 61.563 62.300 0.097 0.000 0.893 318 V CB 2.166 34.061 31.823 0.120 0.000 0.999 318 V HN 0.733 nan 8.190 nan 0.000 0.426 319 K N 2.439 122.881 120.400 0.070 0.000 2.248 319 K HA 0.402 4.716 4.320 -0.010 0.000 0.281 319 K C 0.878 177.518 176.600 0.067 0.000 1.054 319 K CA -0.415 55.909 56.287 0.061 0.000 0.903 319 K CB 1.720 34.250 32.500 0.049 0.000 1.077 319 K HN 0.476 nan 8.250 nan 0.000 0.474 320 V N 2.621 122.576 119.914 0.067 0.000 2.252 320 V HA -0.362 3.752 4.120 -0.010 0.000 0.255 320 V C 2.100 178.233 176.094 0.065 0.000 1.071 320 V CA 2.171 64.513 62.300 0.070 0.000 1.050 320 V CB -0.414 31.447 31.823 0.064 0.000 0.654 320 V HN 0.879 nan 8.190 nan 0.000 0.448 321 E N -0.905 119.326 120.200 0.052 0.000 2.204 321 E HA -0.260 4.083 4.350 -0.010 0.000 0.195 321 E C 1.944 178.572 176.600 0.046 0.000 0.990 321 E CA 1.154 57.580 56.400 0.044 0.000 0.821 321 E CB -0.070 29.650 29.700 0.033 0.000 0.750 321 E HN 0.617 nan 8.360 nan 0.000 0.477 322 D N 0.053 120.485 120.400 0.054 0.000 2.213 322 D HA -0.084 4.550 4.640 -0.010 0.000 0.205 322 D C 1.818 178.166 176.300 0.079 0.000 0.961 322 D CA 0.258 54.292 54.000 0.058 0.000 0.853 322 D CB 0.127 40.960 40.800 0.055 0.000 0.967 322 D HN 0.203 nan 8.370 nan 0.000 0.496 323 I N 0.678 121.303 120.570 0.091 0.000 2.676 323 I HA -0.086 4.078 4.170 -0.010 0.000 0.259 323 I C 1.535 177.745 176.117 0.155 0.000 1.194 323 I CA 0.703 62.074 61.300 0.118 0.000 1.473 323 I CB 0.056 38.124 38.000 0.112 0.000 1.096 323 I HN -0.022 nan 8.210 nan 0.000 0.443 324 L N -0.373 120.924 121.223 0.122 0.000 2.672 324 L HA 0.205 4.539 4.340 -0.010 0.000 0.236 324 L C 0.100 177.005 176.870 0.058 0.000 1.186 324 L CA 0.064 54.978 54.840 0.125 0.000 0.977 324 L CB -0.744 41.361 42.059 0.077 0.000 1.203 324 L HN 0.032 nan 8.230 nan 0.000 0.448 325 S N 0.037 115.782 115.700 0.074 0.000 2.720 325 S HA 0.165 4.629 4.470 -0.010 0.000 0.278 325 S C -0.966 173.678 174.600 0.073 0.000 1.172 325 S CA -1.032 57.166 58.200 -0.003 0.000 1.019 325 S CB 1.441 64.634 63.200 -0.012 0.000 1.049 325 S HN 0.232 nan 8.310 nan 0.000 0.483 326 D N 2.838 123.280 120.400 0.069 0.000 2.402 326 D HA 0.096 4.730 4.640 -0.010 0.000 0.268 326 D C -0.042 176.317 176.300 0.098 0.000 1.294 326 D CA 0.336 54.447 54.000 0.185 0.000 0.945 326 D CB 0.077 41.032 40.800 0.259 0.000 1.112 326 D HN 0.324 nan 8.370 nan 0.000 0.517 327 K N 2.496 122.954 120.400 0.097 0.000 3.335 327 K HA 0.056 4.370 4.320 -0.010 0.000 0.179 327 K C -0.257 176.376 176.600 0.056 0.000 1.179 327 K CA -0.610 55.714 56.287 0.062 0.000 0.763 327 K CB 0.698 33.226 32.500 0.047 0.000 1.022 327 K HN 0.489 nan 8.250 nan 0.000 0.560 332 T N -0.282 114.292 114.554 0.033 0.000 2.822 332 T HA -0.100 4.244 4.350 -0.010 0.000 0.270 332 T C 1.048 175.786 174.700 0.063 0.000 1.064 332 T CA 1.859 63.993 62.100 0.058 0.000 1.131 332 T CB -0.130 68.773 68.868 0.059 0.000 0.858 332 T HN 0.039 nan 8.240 nan 0.000 0.483 333 S N 0.083 115.813 115.700 0.050 0.000 2.581 333 S HA 0.245 4.709 4.470 -0.010 0.000 0.245 333 S C 0.962 175.584 174.600 0.036 0.000 1.115 333 S CA -0.545 57.689 58.200 0.056 0.000 1.093 333 S CB 0.097 63.336 63.200 0.064 0.000 0.853 333 S HN 0.566 nan 8.310 nan 0.000 0.479 334 E N 0.133 120.351 120.200 0.031 0.000 2.508 334 E HA 0.304 4.648 4.350 -0.010 0.000 0.217 334 E C 1.652 178.281 176.600 0.048 0.000 0.896 334 E CA 0.521 56.934 56.400 0.021 0.000 1.118 334 E CB 0.056 29.753 29.700 -0.006 0.000 1.133 334 E HN 0.463 nan 8.360 nan 0.000 0.526 335 A N 1.483 124.343 122.820 0.066 0.000 1.898 335 A HA -0.106 4.208 4.320 -0.010 0.000 0.216 335 A C 2.152 179.787 177.584 0.085 0.000 1.181 335 A CA 1.287 53.383 52.037 0.098 0.000 0.620 335 A CB -0.405 18.670 19.000 0.125 0.000 0.819 335 A HN 0.165 nan 8.150 nan 0.000 0.442 336 R N 0.073 120.614 120.500 0.068 0.000 2.122 336 R HA -0.190 4.144 4.340 -0.010 0.000 0.236 336 R C 2.106 178.421 176.300 0.024 0.000 1.129 336 R CA 2.224 58.350 56.100 0.044 0.000 0.925 336 R CB -0.323 29.990 30.300 0.021 0.000 0.850 336 R HN 0.481 nan 8.270 nan 0.000 0.431 337 K N -0.213 120.195 120.400 0.012 0.000 2.293 337 K HA -0.182 4.132 4.320 -0.010 0.000 0.204 337 K C 1.861 178.501 176.600 0.066 0.000 1.045 337 K CA 1.192 57.489 56.287 0.017 0.000 0.933 337 K CB -0.086 32.417 32.500 0.005 0.000 0.736 337 K HN 0.283 nan 8.250 nan 0.000 0.463 338 I N 0.303 120.919 120.570 0.077 0.000 2.296 338 I HA -0.100 4.064 4.170 -0.010 0.000 0.242 338 I C 2.506 178.707 176.117 0.139 0.000 1.087 338 I CA 0.904 62.263 61.300 0.097 0.000 1.393 338 I CB -1.560 36.478 38.000 0.064 0.000 1.093 338 I HN 0.032 nan 8.210 nan 0.000 0.421 339 A N 1.407 124.292 122.820 0.108 0.000 1.869 339 A HA -0.277 4.037 4.320 -0.010 0.000 0.218 339 A C 2.415 180.055 177.584 0.093 0.000 1.203 339 A CA 2.374 54.472 52.037 0.103 0.000 0.638 339 A CB -0.848 18.206 19.000 0.090 0.000 0.831 339 A HN 0.381 nan 8.150 nan 0.000 0.450 340 M N -2.457 117.185 119.600 0.070 0.000 2.144 340 M HA -0.190 4.284 4.480 -0.010 0.000 0.260 340 M C 2.238 178.580 176.300 0.071 0.000 1.067 340 M CA 2.225 57.552 55.300 0.045 0.000 1.095 340 M CB -0.534 32.066 32.600 -0.000 0.000 1.365 340 M HN 0.648 nan 8.290 nan 0.000 0.406 341 Y N 1.158 121.457 120.300 -0.002 0.000 2.200 341 Y HA -0.176 4.368 4.550 -0.010 0.000 0.290 341 Y C 1.898 177.802 175.900 0.007 0.000 1.137 341 Y CA 1.567 59.669 58.100 0.003 0.000 1.163 341 Y CB -0.111 38.358 38.460 0.015 0.000 0.988 341 Y HN 0.071 nan 8.280 nan 0.000 0.518 342 L N -1.120 120.219 121.223 0.194 0.000 2.141 342 L HA -0.242 4.092 4.340 -0.010 0.000 0.209 342 L C 2.466 179.327 176.870 -0.015 0.000 1.094 342 L CA 0.952 55.853 54.840 0.103 0.000 0.763 342 L CB -0.870 41.271 42.059 0.138 0.000 0.908 342 L HN 0.360 nan 8.230 nan 0.000 0.437 343 C N -0.487 118.806 119.300 -0.011 0.000 2.440 343 C HA -0.120 4.334 4.460 -0.010 0.000 0.278 343 C C 2.964 177.913 174.990 -0.069 0.000 1.295 343 C CA 0.565 59.566 59.018 -0.029 0.000 1.738 343 C CB -0.804 26.933 27.740 -0.006 0.000 1.987 343 C HN 0.486 nan 8.230 nan 0.000 0.492 344 R N 1.611 122.040 120.500 -0.119 0.000 2.056 344 R HA -0.021 4.313 4.340 -0.010 0.000 0.227 344 R C 2.223 178.413 176.300 -0.184 0.000 1.149 344 R CA 1.584 57.593 56.100 -0.150 0.000 0.937 344 R CB -0.287 29.900 30.300 -0.188 0.000 0.835 344 R HN 0.255 nan 8.270 nan 0.000 0.430 345 K N -0.212 120.002 120.400 -0.310 0.000 2.044 345 K HA 0.032 4.346 4.320 -0.010 0.000 0.204 345 K C 2.104 178.630 176.600 -0.124 0.000 1.049 345 K CA 1.273 57.401 56.287 -0.264 0.000 0.945 345 K CB -0.404 31.831 32.500 -0.441 0.000 0.724 345 K HN 0.122 nan 8.250 nan 0.000 0.440 346 V N 0.860 120.718 119.914 -0.093 0.000 2.379 346 V HA -0.176 3.938 4.120 -0.010 0.000 0.243 346 V C 2.301 178.374 176.094 -0.034 0.000 1.035 346 V CA 1.372 63.660 62.300 -0.021 0.000 1.035 346 V CB -0.268 31.562 31.823 0.013 0.000 0.673 346 V HN 0.248 nan 8.190 nan 0.000 0.457 347 C N -0.409 118.860 119.300 -0.051 0.000 2.594 347 C HA 0.221 4.675 4.460 -0.010 0.000 0.265 347 C C 1.798 176.759 174.990 -0.048 0.000 1.351 347 C CA 0.162 59.150 59.018 -0.051 0.000 1.744 347 C CB -0.613 27.099 27.740 -0.046 0.000 1.890 347 C HN 0.676 nan 8.230 nan 0.000 0.551 348 S N -0.020 115.647 115.700 -0.055 0.000 3.382 348 S HA -0.175 4.289 4.470 -0.010 0.000 0.293 348 S C 0.462 175.039 174.600 -0.039 0.000 1.262 348 S CA 0.509 58.680 58.200 -0.048 0.000 0.969 348 S CB -1.892 61.286 63.200 -0.037 0.000 1.136 348 S HN 1.053 nan 8.310 nan 0.000 0.635 349 A N 1.793 124.590 122.820 -0.038 0.000 2.386 349 A HA 0.625 4.939 4.320 -0.010 0.000 0.248 349 A C 0.840 178.414 177.584 -0.017 0.000 1.082 349 A CA 0.351 52.374 52.037 -0.023 0.000 0.789 349 A CB 0.295 19.285 19.000 -0.017 0.000 1.025 349 A HN 1.189 nan 8.150 nan 0.000 0.490 350 S N 1.271 116.969 115.700 -0.003 0.000 2.603 350 S HA 0.369 4.833 4.470 -0.010 0.000 0.268 350 S C 1.091 175.705 174.600 0.023 0.000 1.317 350 S CA -0.416 57.789 58.200 0.009 0.000 1.012 350 S CB 0.356 63.565 63.200 0.015 0.000 0.926 350 S HN 0.539 nan 8.310 nan 0.000 0.539 351 L N 0.826 122.074 121.223 0.041 0.000 1.990 351 L HA -0.160 4.174 4.340 -0.010 0.000 0.213 351 L C 2.351 179.270 176.870 0.081 0.000 1.072 351 L CA 1.208 56.088 54.840 0.066 0.000 0.755 351 L CB -0.841 41.284 42.059 0.110 0.000 0.889 351 L HN 0.656 nan 8.230 nan 0.000 0.432 352 I N 0.074 120.691 120.570 0.078 0.000 2.208 352 I HA -0.279 3.885 4.170 -0.010 0.000 0.245 352 I C 2.456 178.600 176.117 0.045 0.000 1.097 352 I CA 1.650 62.984 61.300 0.057 0.000 1.363 352 I CB -1.350 36.663 38.000 0.021 0.000 1.051 352 I HN 0.386 nan 8.210 nan 0.000 0.413 353 E N 0.740 120.960 120.200 0.033 0.000 2.118 353 E HA -0.188 4.156 4.350 -0.010 0.000 0.195 353 E C 2.354 178.974 176.600 0.033 0.000 0.992 353 E CA 1.218 57.633 56.400 0.025 0.000 0.804 353 E CB -0.089 29.620 29.700 0.014 0.000 0.741 353 E HN 0.505 nan 8.360 nan 0.000 0.458 354 I N 0.487 121.079 120.570 0.037 0.000 2.406 354 I HA -0.130 4.034 4.170 -0.010 0.000 0.249 354 I C 2.399 178.554 176.117 0.063 0.000 1.122 354 I CA 0.581 61.903 61.300 0.038 0.000 1.431 354 I CB -0.153 37.859 38.000 0.020 0.000 1.087 354 I HN 0.035 nan 8.210 nan 0.000 0.424 355 A N 0.884 123.754 122.820 0.083 0.000 2.125 355 A HA -0.103 4.211 4.320 -0.010 0.000 0.219 355 A C 1.842 179.512 177.584 0.143 0.000 1.156 355 A CA 1.006 53.121 52.037 0.131 0.000 0.671 355 A CB -0.457 18.633 19.000 0.151 0.000 0.794 355 A HN 0.321 nan 8.150 nan 0.000 0.459 356 R N -0.470 120.086 120.500 0.093 0.000 3.192 356 R HA 0.324 4.658 4.340 -0.010 0.000 0.264 356 R C 0.834 177.179 176.300 0.075 0.000 1.464 356 R CA 0.591 56.734 56.100 0.071 0.000 1.309 356 R CB -0.210 30.112 30.300 0.036 0.000 1.283 356 R HN 0.460 nan 8.270 nan 0.000 0.584 357 A N -0.077 122.813 122.820 0.117 0.000 2.226 357 A HA 0.156 4.469 4.320 -0.010 0.000 0.207 357 A C 0.362 178.074 177.584 0.214 0.000 1.293 357 A CA -0.210 51.901 52.037 0.124 0.000 0.968 357 A CB 0.305 19.366 19.000 0.101 0.000 1.044 357 A HN 0.184 nan 8.150 nan 0.000 0.493 362 D N 2.067 122.586 120.400 0.199 0.000 2.461 362 D HA 0.074 4.707 4.640 -0.010 0.000 0.240 362 D C 1.145 177.582 176.300 0.229 0.000 1.094 362 D CA -0.410 53.711 54.000 0.202 0.000 0.868 362 D CB 0.906 41.807 40.800 0.169 0.000 1.062 362 D HN 0.350 nan 8.370 nan 0.000 0.530 363 H N 0.988 120.110 119.070 0.086 0.000 2.563 363 H HA -0.056 4.494 4.556 -0.010 0.000 0.272 363 H C 0.959 176.322 175.328 0.059 0.000 1.005 363 H CA 0.666 56.757 56.048 0.071 0.000 1.171 363 H CB -0.139 29.658 29.762 0.058 0.000 1.351 363 H HN 0.267 nan 8.280 nan 0.000 0.602 364 T N -2.846 111.618 114.554 -0.150 0.000 3.009 364 T HA -0.041 4.303 4.350 -0.010 0.000 0.258 364 T C 1.828 176.503 174.700 -0.040 0.000 1.063 364 T CA 0.837 62.841 62.100 -0.161 0.000 1.139 364 T CB -0.595 68.205 68.868 -0.114 0.000 0.890 364 T HN 0.234 nan 8.240 nan 0.000 0.471 365 T N 2.633 117.191 114.554 0.007 0.000 2.635 365 T HA -0.132 4.212 4.350 -0.010 0.000 0.267 365 T C 2.094 176.768 174.700 -0.044 0.000 1.040 365 T CA 1.596 63.695 62.100 -0.001 0.000 1.156 365 T CB -0.850 68.025 68.868 0.011 0.000 0.863 365 T HN 0.233 nan 8.240 nan 0.000 0.430 366 V N 1.095 120.974 119.914 -0.058 0.000 2.287 366 V HA -0.171 3.942 4.120 -0.010 0.000 0.248 366 V C 2.397 178.478 176.094 -0.022 0.000 1.053 366 V CA 1.526 63.791 62.300 -0.059 0.000 1.027 366 V CB -0.619 31.189 31.823 -0.025 0.000 0.646 366 V HN 0.448 nan 8.190 nan 0.000 0.447 367 I N -0.911 119.651 120.570 -0.013 0.000 2.179 367 I HA -0.283 3.881 4.170 -0.010 0.000 0.242 367 I C 2.514 178.648 176.117 0.027 0.000 1.088 367 I CA 1.841 63.141 61.300 -0.001 0.000 1.357 367 I CB -0.377 37.609 38.000 -0.023 0.000 1.051 367 I HN 0.419 nan 8.210 nan 0.000 0.409 368 H N 0.178 119.226 119.070 -0.037 0.000 2.544 368 H HA 0.110 4.660 4.556 -0.010 0.000 0.269 368 H C 2.051 177.365 175.328 -0.024 0.000 0.970 368 H CA 0.995 57.027 56.048 -0.026 0.000 1.219 368 H CB 0.491 30.235 29.762 -0.029 0.000 1.421 368 H HN 0.330 nan 8.280 nan 0.000 0.555 369 A N 0.975 123.812 122.820 0.028 0.000 2.014 369 A HA -0.049 4.265 4.320 -0.010 0.000 0.218 369 A C 2.301 179.871 177.584 -0.024 0.000 1.163 369 A CA 0.612 52.639 52.037 -0.017 0.000 0.652 369 A CB -0.366 18.600 19.000 -0.057 0.000 0.808 369 A HN 0.430 nan 8.150 nan 0.000 0.449 370 I N -1.097 119.469 120.570 -0.006 0.000 2.852 370 I HA -0.000 4.164 4.170 -0.010 0.000 0.264 370 I C 2.134 178.277 176.117 0.043 0.000 1.179 370 I CA 0.763 62.106 61.300 0.072 0.000 1.480 370 I CB -0.394 37.652 38.000 0.077 0.000 1.111 370 I HN 0.301 nan 8.210 nan 0.000 0.441 371 R N 0.514 120.962 120.500 -0.086 0.000 2.093 371 R HA -0.075 4.259 4.340 -0.010 0.000 0.224 371 R C 2.375 178.548 176.300 -0.211 0.000 1.101 371 R CA 1.522 57.530 56.100 -0.153 0.000 0.979 371 R CB -0.220 29.927 30.300 -0.256 0.000 0.877 371 R HN 0.440 nan 8.270 nan 0.000 0.441 372 S N 0.206 115.731 115.700 -0.291 0.000 2.469 372 S HA -0.073 4.390 4.470 -0.010 0.000 0.238 372 S C 1.981 176.484 174.600 -0.163 0.000 0.998 372 S CA 0.881 58.945 58.200 -0.227 0.000 0.957 372 S CB -0.273 62.826 63.200 -0.168 0.000 0.764 372 S HN 0.026 nan 8.310 nan 0.000 0.514 373 V N 3.146 122.989 119.914 -0.117 0.000 2.307 373 V HA -0.143 3.971 4.120 -0.010 0.000 0.245 373 V C 2.737 178.758 176.094 -0.122 0.000 1.045 373 V CA 2.062 64.291 62.300 -0.119 0.000 1.024 373 V CB -0.645 31.110 31.823 -0.113 0.000 0.651 373 V HN 0.811 nan 8.190 nan 0.000 0.449 374 E N -0.432 119.726 120.200 -0.070 0.000 2.474 374 E HA -0.089 4.255 4.350 -0.010 0.000 0.194 374 E C 1.823 178.382 176.600 -0.067 0.000 1.041 374 E CA 0.361 56.736 56.400 -0.041 0.000 0.874 374 E CB -0.063 29.651 29.700 0.024 0.000 0.914 374 E HN 0.657 nan 8.360 nan 0.000 0.498 375 E N 1.496 121.634 120.200 -0.103 0.000 2.208 375 E HA -0.112 4.232 4.350 -0.010 0.000 0.193 375 E C 0.611 177.136 176.600 -0.125 0.000 0.988 375 E CA 0.695 57.032 56.400 -0.106 0.000 0.828 375 E CB 0.263 29.884 29.700 -0.132 0.000 0.763 375 E HN 0.266 nan 8.360 nan 0.000 0.478 376 E N 0.272 120.359 120.200 -0.189 0.000 2.830 376 E HA 0.083 4.427 4.350 -0.010 0.000 0.225 376 E C -0.303 176.101 176.600 -0.327 0.000 1.109 376 E CA -0.101 56.133 56.400 -0.278 0.000 1.392 376 E CB 0.608 30.073 29.700 -0.392 0.000 1.349 376 E HN -0.071 nan 8.360 nan 0.000 0.433 377 K N 1.354 121.670 120.400 -0.139 0.000 2.675 377 K HA 0.139 4.453 4.320 -0.010 0.000 0.213 377 K C -0.166 176.433 176.600 -0.002 0.000 1.074 377 K CA 0.046 56.324 56.287 -0.015 0.000 1.172 377 K CB 0.258 32.773 32.500 0.024 0.000 0.927 377 K HN -0.014 nan 8.250 nan 0.000 0.471 382 K N -0.149 120.335 120.400 0.141 0.000 3.045 382 K HA 0.271 4.585 4.320 -0.010 0.000 0.211 382 K C -0.346 176.367 176.600 0.189 0.000 1.141 382 K CA -0.184 56.185 56.287 0.136 0.000 1.036 382 K CB 0.702 33.257 32.500 0.092 0.000 0.851 382 K HN -0.017 nan 8.250 nan 0.000 0.462 383 F N 0.912 120.883 119.950 0.035 0.000 2.532 383 F HA 0.183 4.704 4.527 -0.010 0.000 0.278 383 F C 1.673 177.474 175.800 0.002 0.000 0.975 383 F CA 0.586 58.590 58.000 0.007 0.000 1.292 383 F CB 0.438 39.421 39.000 -0.028 0.000 1.112 383 F HN -0.169 nan 8.300 nan 0.000 0.703 384 K N -0.284 120.198 120.400 0.137 0.000 2.097 384 K HA -0.308 4.006 4.320 -0.010 0.000 0.214 384 K C 1.703 178.201 176.600 -0.171 0.000 1.052 384 K CA 2.451 58.719 56.287 -0.031 0.000 0.932 384 K CB -0.534 31.930 32.500 -0.059 0.000 0.716 384 K HN 0.431 nan 8.250 nan 0.000 0.455 385 H N -0.097 118.943 119.070 -0.051 0.000 2.502 385 H HA 0.039 4.589 4.556 -0.010 0.000 0.283 385 H C 1.837 177.127 175.328 -0.063 0.000 1.015 385 H CA 0.631 56.659 56.048 -0.033 0.000 1.298 385 H CB 0.162 29.920 29.762 -0.006 0.000 1.411 385 H HN 0.092 nan 8.280 nan 0.000 0.556 386 L N -0.074 121.095 121.223 -0.090 0.000 2.005 386 L HA -0.182 4.152 4.340 -0.010 0.000 0.207 386 L C 1.874 178.608 176.870 -0.227 0.000 1.072 386 L CA 1.014 55.737 54.840 -0.195 0.000 0.744 386 L CB -0.235 41.600 42.059 -0.373 0.000 0.895 386 L HN 0.172 nan 8.230 nan 0.000 0.433 387 V N 0.275 119.958 119.914 -0.385 0.000 2.252 387 V HA -0.287 3.827 4.120 -0.010 0.000 0.249 387 V C 2.665 178.703 176.094 -0.093 0.000 1.056 387 V CA 2.086 64.213 62.300 -0.288 0.000 1.022 387 V CB -1.531 30.089 31.823 -0.339 0.000 0.641 387 V HN 0.671 nan 8.190 nan 0.000 0.445 388 G N -1.206 107.556 108.800 -0.063 0.000 2.440 388 G HA2 -0.330 3.623 3.960 -0.010 0.000 0.218 388 G HA3 -0.330 3.623 3.960 -0.010 0.000 0.218 388 G C 1.583 176.513 174.900 0.050 0.000 1.154 388 G CA 1.028 46.124 45.100 -0.006 0.000 0.767 388 G HN 0.488 nan 8.290 nan 0.000 0.552 389 F N 1.010 120.934 119.950 -0.044 0.000 2.161 389 F HA -0.009 4.512 4.527 -0.010 0.000 0.300 389 F C 2.381 178.177 175.800 -0.007 0.000 1.089 389 F CA 1.266 59.257 58.000 -0.015 0.000 1.282 389 F CB 0.002 38.992 39.000 -0.016 0.000 1.010 389 F HN 0.062 nan 8.300 nan 0.000 0.485 390 L N -0.472 120.815 121.223 0.107 0.000 2.131 390 L HA -0.103 4.230 4.340 -0.010 0.000 0.206 390 L C 2.311 179.213 176.870 0.053 0.000 1.087 390 L CA 1.003 55.884 54.840 0.068 0.000 0.767 390 L CB -0.714 41.348 42.059 0.005 0.000 0.917 390 L HN 0.081 nan 8.230 nan 0.000 0.441 391 E N 0.628 120.851 120.200 0.039 0.000 2.085 391 E HA -0.236 4.107 4.350 -0.010 0.000 0.194 391 E C 2.038 178.657 176.600 0.031 0.000 0.994 391 E CA 1.197 57.631 56.400 0.056 0.000 0.801 391 E CB 0.042 29.780 29.700 0.063 0.000 0.743 391 E HN 0.428 nan 8.360 nan 0.000 0.453 392 K N 0.234 120.609 120.400 -0.041 0.000 2.288 392 K HA -0.082 4.232 4.320 -0.010 0.000 0.201 392 K C 2.147 178.722 176.600 -0.041 0.000 1.048 392 K CA 0.573 56.811 56.287 -0.083 0.000 0.956 392 K CB 0.126 32.521 32.500 -0.174 0.000 0.746 392 K HN 0.041 nan 8.250 nan 0.000 0.461 393 Q N 0.049 119.821 119.800 -0.046 0.000 2.137 393 Q HA 0.006 4.340 4.340 -0.010 0.000 0.198 393 Q C 2.109 178.102 176.000 -0.011 0.000 0.960 393 Q CA 1.201 57.028 55.803 0.041 0.000 0.847 393 Q CB 0.030 28.927 28.738 0.265 0.000 0.915 393 Q HN 0.299 nan 8.270 nan 0.000 0.448 394 A N -0.099 122.711 122.820 -0.016 0.000 1.970 394 A HA -0.101 4.213 4.320 -0.010 0.000 0.216 394 A C 1.897 179.457 177.584 -0.040 0.000 1.170 394 A CA 0.538 52.516 52.037 -0.100 0.000 0.645 394 A CB -0.665 18.308 19.000 -0.046 0.000 0.816 394 A HN 0.341 nan 8.150 nan 0.000 0.447 395 F N 1.433 121.327 119.950 -0.094 0.000 2.075 395 F HA -0.228 4.293 4.527 -0.010 0.000 0.297 395 F C 1.870 177.622 175.800 -0.080 0.000 1.113 395 F CA 2.207 60.161 58.000 -0.076 0.000 1.218 395 F CB -0.104 38.860 39.000 -0.060 0.000 0.984 395 F HN 0.238 nan 8.300 nan 0.000 0.472 396 D N 0.625 121.160 120.400 0.225 0.000 2.106 396 D HA -0.196 4.438 4.640 -0.010 0.000 0.191 396 D C 2.203 178.467 176.300 -0.060 0.000 0.997 396 D CA 1.368 55.427 54.000 0.098 0.000 0.834 396 D CB -0.462 40.389 40.800 0.083 0.000 0.956 396 D HN 0.244 nan 8.370 nan 0.000 0.448 397 K N -0.117 120.218 120.400 -0.109 0.000 2.026 397 K HA -0.079 4.235 4.320 -0.010 0.000 0.208 397 K C 2.200 178.696 176.600 -0.172 0.000 1.048 397 K CA 0.770 56.957 56.287 -0.167 0.000 0.929 397 K CB -0.201 32.113 32.500 -0.310 0.000 0.713 397 K HN 0.203 nan 8.250 nan 0.000 0.439 398 I N -0.234 120.216 120.570 -0.201 0.000 3.616 398 I HA -0.057 4.107 4.170 -0.010 0.000 0.296 398 I C 1.012 176.977 176.117 -0.254 0.000 1.226 398 I CA 0.216 61.397 61.300 -0.198 0.000 1.394 398 I CB 0.232 38.130 38.000 -0.171 0.000 1.171 398 I HN -0.022 nan 8.210 nan 0.000 0.442 399 C N 0.000 119.052 119.300 -0.413 0.000 2.653 399 C HA 0.000 4.454 4.460 -0.010 0.000 0.325 399 C CA 0.000 58.667 59.018 -0.585 0.000 1.963 399 C CB 0.000 26.977 27.740 -1.272 0.000 2.134 399 C HN 0.000 nan 8.230 nan 0.000 0.568