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 1l8w_1_C DATA FIRST_RESID 52 DATA SEQUENCE GGLVAEAFGF KSDPKKSDVK TYFTTVAAKL EKTKTDLNSX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XTAVEGAIKE VSELLDKLVK AVKTAEGASS GTAAIGEVVA DATA SEQUENCE DADAAKVADK ASVKGIAKGI KEIVEAAGGS EKLKAVAAAK GENNKGAGKL DATA SEQUENCE FGKAGAAAHG DSEAASKAAG AVSAVSGEQI LSAIVTAADA AEQDGKKPEE DATA SEQUENCE AKNPIAAAIG DKDGGAEFGQ DEXKKDDQIA AAIALRGXAK DGKFAVKDGE DATA SEQUENCE KEKAEGAIKG AAESAVRKVL GAITGLIGDA VSSGLRKVGD SVKAAS 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 52 G HA2 0.000 nan 3.960 nan 0.000 0.244 52 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 52 G C 0.000 174.917 174.900 0.029 0.000 0.946 52 G CA 0.000 45.111 45.100 0.019 0.000 0.502 53 G N 0.242 109.062 108.800 0.032 0.000 2.422 53 G HA2 0.132 4.098 3.960 0.010 0.000 0.218 53 G HA3 0.132 4.098 3.960 0.010 0.000 0.218 53 G C 1.750 176.684 174.900 0.056 0.000 1.140 53 G CA 1.576 46.702 45.100 0.042 0.000 0.775 53 G HN 0.441 nan 8.290 nan 0.000 0.545 54 L N 0.677 121.931 121.223 0.051 0.000 2.023 54 L HA 0.057 4.403 4.340 0.010 0.000 0.205 54 L C 3.037 179.950 176.870 0.072 0.000 1.073 54 L CA 1.152 56.028 54.840 0.061 0.000 0.745 54 L CB -0.592 41.495 42.059 0.047 0.000 0.900 54 L HN 0.080 nan 8.230 nan 0.000 0.435 55 V N 0.088 120.038 119.914 0.059 0.000 2.380 55 V HA -0.348 3.778 4.120 0.010 0.000 0.251 55 V C 2.690 178.842 176.094 0.097 0.000 1.063 55 V CA 1.712 64.052 62.300 0.066 0.000 1.055 55 V CB -1.414 30.431 31.823 0.038 0.000 0.657 55 V HN 0.578 nan 8.190 nan 0.000 0.455 56 A N -0.972 121.899 122.820 0.085 0.000 2.067 56 A HA -0.138 4.188 4.320 0.010 0.000 0.219 56 A C 2.178 179.829 177.584 0.112 0.000 1.158 56 A CA 1.343 53.443 52.037 0.104 0.000 0.661 56 A CB -0.247 18.795 19.000 0.071 0.000 0.801 56 A HN 0.541 nan 8.150 nan 0.000 0.452 57 E N -0.393 119.878 120.200 0.118 0.000 2.216 57 E HA 0.108 4.464 4.350 0.010 0.000 0.192 57 E C 2.339 179.040 176.600 0.169 0.000 0.973 57 E CA 0.893 57.390 56.400 0.161 0.000 0.851 57 E CB -0.532 29.280 29.700 0.187 0.000 0.804 57 E HN 0.514 nan 8.360 nan 0.000 0.477 58 A N 1.671 124.578 122.820 0.145 0.000 1.859 58 A HA -0.164 4.162 4.320 0.010 0.000 0.217 58 A C 1.119 178.793 177.584 0.150 0.000 1.198 58 A CA 0.837 52.958 52.037 0.139 0.000 0.629 58 A CB -0.660 18.415 19.000 0.126 0.000 0.830 58 A HN 0.222 nan 8.150 nan 0.000 0.446 59 F N -0.786 119.173 119.950 0.015 0.000 2.389 59 F HA 0.449 4.980 4.527 0.008 0.000 0.337 59 F C 1.398 177.156 175.800 -0.070 0.000 1.112 59 F CA 0.737 58.729 58.000 -0.014 0.000 1.192 59 F CB 1.141 40.134 39.000 -0.011 0.000 1.185 59 F HN 0.593 nan 8.300 nan 0.000 0.552 60 G N 3.780 112.204 108.800 -0.626 0.000 2.475 60 G HA2 -0.290 3.675 3.960 0.010 0.000 0.209 60 G HA3 -0.290 3.675 3.960 0.010 0.000 0.209 60 G C 0.204 174.728 174.900 -0.627 0.000 1.127 60 G CA 0.182 44.928 45.100 -0.590 0.000 0.681 60 G HN 0.556 nan 8.290 nan 0.000 0.517 61 F N 3.261 123.127 119.950 -0.141 0.000 2.835 61 F HA 0.384 4.915 4.527 0.006 0.000 0.342 61 F C 0.975 176.721 175.800 -0.090 0.000 1.202 61 F CA -0.386 57.553 58.000 -0.102 0.000 1.240 61 F CB 0.532 39.498 39.000 -0.056 0.000 1.005 61 F HN 0.394 nan 8.300 nan 0.000 0.507 62 K N 0.046 120.446 120.400 -0.001 0.000 2.202 62 K HA 0.505 4.830 4.320 0.010 0.000 0.264 62 K C 0.504 177.102 176.600 -0.002 0.000 1.010 62 K CA -0.421 55.865 56.287 -0.002 0.000 0.940 62 K CB 1.008 33.477 32.500 -0.051 0.000 0.983 62 K HN 0.145 nan 8.250 nan 0.000 0.475 63 S N 0.781 116.488 115.700 0.011 0.000 2.617 63 S HA 0.079 4.555 4.470 0.010 0.000 0.269 63 S C -0.014 174.584 174.600 -0.004 0.000 1.292 63 S CA -0.216 57.986 58.200 0.004 0.000 1.010 63 S CB 0.706 63.910 63.200 0.007 0.000 0.944 63 S HN 0.923 nan 8.310 nan 0.000 0.536 64 D N 0.268 120.664 120.400 -0.006 0.000 2.689 64 D HA -0.088 4.557 4.640 0.010 0.000 0.237 64 D C -2.538 173.757 176.300 -0.008 0.000 1.148 64 D CA 0.194 54.192 54.000 -0.003 0.000 0.656 64 D CB -1.235 39.569 40.800 0.007 0.000 1.050 64 D HN 0.472 nan 8.370 nan 0.000 0.426 65 P HA 0.151 nan 4.420 nan 0.000 0.269 65 P C -0.018 177.273 177.300 -0.015 0.000 1.209 65 P CA 0.011 63.079 63.100 -0.054 0.000 0.776 65 P CB 0.646 32.284 31.700 -0.105 0.000 0.876 66 K N 1.931 122.334 120.400 0.005 0.000 2.306 66 K HA 0.320 4.646 4.320 0.010 0.000 0.236 66 K C 0.983 177.608 176.600 0.042 0.000 1.013 66 K CA -0.812 55.494 56.287 0.031 0.000 0.857 66 K CB 1.025 33.554 32.500 0.047 0.000 1.214 66 K HN 0.218 nan 8.250 nan 0.000 0.449 67 K N 0.360 120.792 120.400 0.052 0.000 2.365 67 K HA -0.060 4.265 4.320 0.010 0.000 0.199 67 K C 1.478 178.132 176.600 0.090 0.000 1.045 67 K CA 1.144 57.471 56.287 0.066 0.000 0.962 67 K CB 0.097 32.633 32.500 0.061 0.000 0.759 67 K HN 0.566 nan 8.250 nan 0.000 0.469 68 S N 0.616 116.369 115.700 0.088 0.000 2.496 68 S HA -0.035 4.441 4.470 0.010 0.000 0.224 68 S C 1.286 175.973 174.600 0.144 0.000 0.996 68 S CA 0.500 58.762 58.200 0.104 0.000 0.927 68 S CB 0.092 63.341 63.200 0.082 0.000 0.774 68 S HN 0.147 nan 8.310 nan 0.000 0.524 69 D N 1.797 122.293 120.400 0.161 0.000 2.183 69 D HA 0.011 4.656 4.640 0.010 0.000 0.203 69 D C 1.997 178.482 176.300 0.308 0.000 0.969 69 D CA 0.764 54.941 54.000 0.295 0.000 0.842 69 D CB -0.082 40.822 40.800 0.172 0.000 0.957 69 D HN 0.310 nan 8.370 nan 0.000 0.484 70 V N 1.393 121.399 119.914 0.153 0.000 2.358 70 V HA -0.213 3.912 4.120 0.010 0.000 0.246 70 V C 2.504 178.710 176.094 0.187 0.000 1.047 70 V CA 1.376 63.735 62.300 0.098 0.000 1.035 70 V CB -0.398 31.480 31.823 0.092 0.000 0.658 70 V HN 0.134 nan 8.190 nan 0.000 0.452 71 K N 0.046 120.586 120.400 0.234 0.000 2.002 71 K HA -0.205 4.121 4.320 0.010 0.000 0.209 71 K C 2.237 178.961 176.600 0.207 0.000 1.048 71 K CA 2.076 58.525 56.287 0.269 0.000 0.930 71 K CB -0.402 32.203 32.500 0.176 0.000 0.714 71 K HN 0.472 nan 8.250 nan 0.000 0.438 72 T N 0.529 115.172 114.554 0.148 0.000 2.737 72 T HA -0.227 4.129 4.350 0.010 0.000 0.269 72 T C 1.441 176.147 174.700 0.010 0.000 1.040 72 T CA 1.735 63.861 62.100 0.043 0.000 1.142 72 T CB -0.483 68.365 68.868 -0.032 0.000 0.861 72 T HN 0.395 nan 8.240 nan 0.000 0.456 73 Y N 1.235 121.532 120.300 -0.005 0.000 2.070 73 Y HA -0.178 4.376 4.550 0.007 0.000 0.280 73 Y C 1.835 177.666 175.900 -0.115 0.000 1.148 73 Y CA 1.315 59.361 58.100 -0.089 0.000 1.125 73 Y CB -0.676 37.647 38.460 -0.230 0.000 0.975 73 Y HN 0.172 nan 8.280 nan 0.000 0.492 74 F N 0.089 120.054 119.950 0.026 0.000 2.269 74 F HA -0.162 4.370 4.527 0.009 0.000 0.301 74 F C 2.450 178.178 175.800 -0.120 0.000 1.082 74 F CA 1.693 59.644 58.000 -0.082 0.000 1.360 74 F CB -1.242 37.806 39.000 0.081 0.000 1.041 74 F HN 0.040 nan 8.300 nan 0.000 0.512 75 T N -1.186 113.417 114.554 0.082 0.000 2.732 75 T HA -0.138 4.218 4.350 0.010 0.000 0.261 75 T C 2.078 176.739 174.700 -0.065 0.000 1.040 75 T CA 1.977 64.086 62.100 0.015 0.000 1.145 75 T CB -0.590 68.285 68.868 0.011 0.000 0.866 75 T HN 0.199 nan 8.240 nan 0.000 0.427 76 T N 2.043 116.517 114.554 -0.133 0.000 2.720 76 T HA -0.087 4.269 4.350 0.010 0.000 0.268 76 T C 2.154 176.753 174.700 -0.169 0.000 1.037 76 T CA 0.909 62.911 62.100 -0.163 0.000 1.144 76 T CB -0.573 68.164 68.868 -0.218 0.000 0.864 76 T HN 0.104 nan 8.240 nan 0.000 0.444 77 V N 1.630 121.395 119.914 -0.248 0.000 2.261 77 V HA -0.172 3.953 4.120 0.010 0.000 0.246 77 V C 2.911 178.946 176.094 -0.098 0.000 1.047 77 V CA 1.784 63.953 62.300 -0.219 0.000 1.015 77 V CB -1.257 30.360 31.823 -0.343 0.000 0.642 77 V HN 0.536 nan 8.190 nan 0.000 0.446 78 A N -0.130 122.657 122.820 -0.055 0.000 1.917 78 A HA -0.199 4.127 4.320 0.010 0.000 0.219 78 A C 2.405 179.970 177.584 -0.032 0.000 1.182 78 A CA 2.438 54.461 52.037 -0.023 0.000 0.633 78 A CB -0.903 18.096 19.000 -0.001 0.000 0.819 78 A HN 0.605 nan 8.150 nan 0.000 0.448 79 A N -0.124 122.671 122.820 -0.042 0.000 1.834 79 A HA -0.220 4.105 4.320 0.010 0.000 0.216 79 A C 2.096 179.656 177.584 -0.040 0.000 1.203 79 A CA 1.978 53.991 52.037 -0.040 0.000 0.621 79 A CB -0.674 18.296 19.000 -0.049 0.000 0.841 79 A HN 0.520 nan 8.150 nan 0.000 0.446 80 K N -0.459 119.910 120.400 -0.052 0.000 2.127 80 K HA -0.163 4.163 4.320 0.010 0.000 0.208 80 K C 1.908 178.489 176.600 -0.032 0.000 1.047 80 K CA 1.585 57.846 56.287 -0.044 0.000 0.927 80 K CB -0.515 31.953 32.500 -0.054 0.000 0.716 80 K HN 0.512 nan 8.250 nan 0.000 0.450 81 L N 0.873 122.077 121.223 -0.032 0.000 2.046 81 L HA -0.218 4.128 4.340 0.010 0.000 0.208 81 L C 2.241 179.101 176.870 -0.017 0.000 1.077 81 L CA 1.456 56.283 54.840 -0.021 0.000 0.747 81 L CB -0.470 41.579 42.059 -0.017 0.000 0.896 81 L HN 0.267 nan 8.230 nan 0.000 0.432 82 E N 0.178 120.367 120.200 -0.018 0.000 2.072 82 E HA -0.250 4.106 4.350 0.010 0.000 0.191 82 E C 2.000 178.591 176.600 -0.015 0.000 0.985 82 E CA 0.812 57.203 56.400 -0.015 0.000 0.801 82 E CB -0.107 29.584 29.700 -0.015 0.000 0.750 82 E HN 0.322 nan 8.360 nan 0.000 0.452 83 K N 0.549 120.938 120.400 -0.018 0.000 2.519 83 K HA -0.093 4.232 4.320 0.010 0.000 0.196 83 K C 1.208 177.799 176.600 -0.014 0.000 1.041 83 K CA 1.040 57.316 56.287 -0.017 0.000 0.954 83 K CB 0.192 32.678 32.500 -0.022 0.000 0.774 83 K HN 0.031 nan 8.250 nan 0.000 0.480 84 T N -0.525 114.021 114.554 -0.013 0.000 3.087 84 T HA 0.018 4.374 4.350 0.010 0.000 0.237 84 T C 1.439 176.135 174.700 -0.008 0.000 0.990 84 T CA 0.219 62.313 62.100 -0.010 0.000 1.160 84 T CB 0.079 68.941 68.868 -0.010 0.000 0.923 84 T HN 0.154 nan 8.240 nan 0.000 0.442 85 K N 0.857 121.252 120.400 -0.008 0.000 2.211 85 K HA -0.117 4.208 4.320 0.010 0.000 0.204 85 K C 1.994 178.590 176.600 -0.006 0.000 1.047 85 K CA 1.322 57.605 56.287 -0.006 0.000 0.935 85 K CB -0.093 32.403 32.500 -0.006 0.000 0.728 85 K HN 0.215 nan 8.250 nan 0.000 0.452 86 T N 1.127 115.676 114.554 -0.007 0.000 2.590 86 T HA -0.116 4.240 4.350 0.010 0.000 0.257 86 T C 1.028 175.724 174.700 -0.006 0.000 1.080 86 T CA 1.738 63.834 62.100 -0.007 0.000 1.180 86 T CB -0.468 68.395 68.868 -0.008 0.000 0.865 86 T HN 0.308 nan 8.240 nan 0.000 0.403 87 D N 0.879 121.275 120.400 -0.007 0.000 2.239 87 D HA -0.081 4.565 4.640 0.010 0.000 0.202 87 D C 1.744 178.042 176.300 -0.005 0.000 0.993 87 D CA 0.373 54.369 54.000 -0.006 0.000 0.874 87 D CB -0.336 40.460 40.800 -0.006 0.000 0.922 87 D HN 0.076 nan 8.370 nan 0.000 0.464 88 L N 0.822 122.042 121.223 -0.005 0.000 1.925 88 L HA -0.114 4.232 4.340 0.010 0.000 0.215 88 L C 1.027 177.895 176.870 -0.003 0.000 1.082 88 L CA 1.769 56.607 54.840 -0.004 0.000 0.764 88 L CB -0.790 41.267 42.059 -0.003 0.000 0.887 88 L HN -0.100 nan 8.230 nan 0.000 0.432 89 N N -0.737 117.961 118.700 -0.003 0.000 2.680 89 N HA -0.044 4.702 4.740 0.010 0.000 0.197 89 N C 0.268 175.777 175.510 -0.003 0.000 1.288 89 N CA 0.401 53.449 53.050 -0.003 0.000 0.924 89 N CB -0.197 38.288 38.487 -0.003 0.000 1.025 89 N HN 0.300 nan 8.380 nan 0.000 0.447 114 A N 0.373 123.193 122.820 0.000 0.000 1.969 114 A HA 0.205 4.531 4.320 0.010 0.000 0.218 114 A C 2.175 179.759 177.584 0.001 0.000 1.169 114 A CA 1.907 53.944 52.037 0.001 0.000 0.635 114 A CB -1.057 17.944 19.000 0.001 0.000 0.810 114 A HN 0.863 nan 8.150 nan 0.000 0.445 115 V N 0.308 120.223 119.914 0.000 0.000 2.223 115 V HA -0.286 3.840 4.120 0.010 0.000 0.244 115 V C 2.412 178.506 176.094 0.000 0.000 1.045 115 V CA 2.350 64.650 62.300 0.000 0.000 1.000 115 V CB -1.001 30.822 31.823 0.000 0.000 0.635 115 V HN 0.657 nan 8.190 nan 0.000 0.445 116 E N 0.473 120.673 120.200 -0.000 0.000 2.118 116 E HA -0.166 4.190 4.350 0.010 0.000 0.195 116 E C 2.278 178.878 176.600 -0.000 0.000 0.992 116 E CA 1.239 57.639 56.400 -0.000 0.000 0.804 116 E CB -0.540 29.160 29.700 -0.000 0.000 0.741 116 E HN 0.655 nan 8.360 nan 0.000 0.458 117 G N 1.060 109.860 108.800 0.000 0.000 2.432 117 G HA2 -0.214 3.752 3.960 0.010 0.000 0.219 117 G HA3 -0.214 3.752 3.960 0.010 0.000 0.219 117 G C 1.598 176.498 174.900 0.001 0.000 1.135 117 G CA 0.809 45.909 45.100 0.000 0.000 0.767 117 G HN 0.346 nan 8.290 nan 0.000 0.550 118 A N 0.102 122.922 122.820 0.001 0.000 2.030 118 A HA 0.353 4.678 4.320 0.010 0.000 0.215 118 A C 2.284 179.869 177.584 0.001 0.000 1.164 118 A CA 0.382 52.419 52.037 0.001 0.000 0.697 118 A CB -0.060 18.941 19.000 0.001 0.000 0.827 118 A HN 0.331 nan 8.150 nan 0.000 0.457 119 I N -0.405 120.165 120.570 0.000 0.000 2.286 119 I HA -0.177 3.999 4.170 0.010 0.000 0.245 119 I C 2.408 178.524 176.117 -0.000 0.000 1.104 119 I CA 1.411 62.711 61.300 -0.000 0.000 1.397 119 I CB -0.191 37.809 38.000 -0.001 0.000 1.072 119 I HN 0.284 nan 8.210 nan 0.000 0.417 120 K N 0.794 121.194 120.400 -0.000 0.000 2.360 120 K HA -0.207 4.118 4.320 0.010 0.000 0.201 120 K C 2.014 178.614 176.600 -0.000 0.000 1.046 120 K CA 1.107 57.394 56.287 -0.000 0.000 0.945 120 K CB 0.113 32.613 32.500 -0.001 0.000 0.750 120 K HN 0.200 nan 8.250 nan 0.000 0.464 121 E N 0.256 120.457 120.200 0.000 0.000 2.140 121 E HA -0.061 4.295 4.350 0.010 0.000 0.191 121 E C 1.784 178.385 176.600 0.001 0.000 0.973 121 E CA 0.688 57.089 56.400 0.001 0.000 0.829 121 E CB 0.322 30.023 29.700 0.001 0.000 0.781 121 E HN 0.111 nan 8.360 nan 0.000 0.466 122 V N 1.305 121.219 119.914 0.001 0.000 2.535 122 V HA -0.149 3.976 4.120 0.010 0.000 0.246 122 V C 2.501 178.595 176.094 0.001 0.000 1.045 122 V CA 1.551 63.852 62.300 0.002 0.000 1.058 122 V CB -0.424 31.400 31.823 0.002 0.000 0.689 122 V HN 0.270 nan 8.190 nan 0.000 0.461 123 S N 0.201 115.901 115.700 -0.000 0.000 2.419 123 S HA -0.257 4.219 4.470 0.010 0.000 0.233 123 S C 1.870 176.469 174.600 -0.001 0.000 1.016 123 S CA 1.693 59.892 58.200 -0.001 0.000 0.974 123 S CB -0.371 62.828 63.200 -0.002 0.000 0.786 123 S HN 0.738 nan 8.310 nan 0.000 0.492 124 E N 0.780 120.980 120.200 -0.000 0.000 2.047 124 E HA -0.126 4.230 4.350 0.010 0.000 0.191 124 E C 2.058 178.659 176.600 0.000 0.000 0.987 124 E CA 1.119 57.519 56.400 -0.000 0.000 0.799 124 E CB -0.221 29.479 29.700 -0.000 0.000 0.752 124 E HN 0.492 nan 8.360 nan 0.000 0.449 125 L N 1.046 122.270 121.223 0.002 0.000 2.046 125 L HA -0.138 4.208 4.340 0.010 0.000 0.208 125 L C 2.136 179.008 176.870 0.003 0.000 1.077 125 L CA 1.478 56.320 54.840 0.003 0.000 0.747 125 L CB -0.425 41.637 42.059 0.005 0.000 0.896 125 L HN 0.216 nan 8.230 nan 0.000 0.432 126 L N -0.488 120.736 121.223 0.002 0.000 1.994 126 L HA -0.242 4.104 4.340 0.010 0.000 0.208 126 L C 2.375 179.245 176.870 -0.001 0.000 1.071 126 L CA 1.774 56.614 54.840 0.001 0.000 0.745 126 L CB -0.841 41.217 42.059 -0.002 0.000 0.892 126 L HN 0.367 nan 8.230 nan 0.000 0.431 127 D N 0.198 120.596 120.400 -0.002 0.000 2.133 127 D HA -0.284 4.362 4.640 0.010 0.000 0.192 127 D C 2.104 178.402 176.300 -0.004 0.000 1.001 127 D CA 1.690 55.688 54.000 -0.004 0.000 0.844 127 D CB 0.091 40.889 40.800 -0.004 0.000 0.944 127 D HN -0.050 nan 8.370 nan 0.000 0.447 128 K N -0.425 119.974 120.400 -0.002 0.000 2.032 128 K HA -0.070 4.255 4.320 0.010 0.000 0.209 128 K C 2.232 178.832 176.600 -0.000 0.000 1.048 128 K CA 1.012 57.298 56.287 -0.001 0.000 0.927 128 K CB -0.381 32.120 32.500 0.001 0.000 0.712 128 K HN 0.226 nan 8.250 nan 0.000 0.441 129 L N -0.464 120.761 121.223 0.004 0.000 1.994 129 L HA -0.203 4.142 4.340 0.010 0.000 0.208 129 L C 2.174 179.047 176.870 0.005 0.000 1.071 129 L CA 1.045 55.891 54.840 0.009 0.000 0.745 129 L CB -0.469 41.599 42.059 0.014 0.000 0.892 129 L HN 0.016 nan 8.230 nan 0.000 0.431 130 V N -0.004 119.910 119.914 -0.001 0.000 2.282 130 V HA -0.365 3.761 4.120 0.010 0.000 0.249 130 V C 2.485 178.572 176.094 -0.012 0.000 1.057 130 V CA 1.945 64.242 62.300 -0.005 0.000 1.032 130 V CB -0.633 31.186 31.823 -0.008 0.000 0.645 130 V HN 0.430 nan 8.190 nan 0.000 0.447 131 K N -0.102 120.290 120.400 -0.013 0.000 2.057 131 K HA -0.149 4.177 4.320 0.010 0.000 0.207 131 K C 2.317 178.899 176.600 -0.031 0.000 1.049 131 K CA 1.468 57.743 56.287 -0.020 0.000 0.931 131 K CB -0.414 32.076 32.500 -0.016 0.000 0.714 131 K HN 0.505 nan 8.250 nan 0.000 0.440 132 A N 1.046 123.851 122.820 -0.025 0.000 1.845 132 A HA -0.131 4.195 4.320 0.010 0.000 0.215 132 A C 2.345 179.888 177.584 -0.068 0.000 1.195 132 A CA 1.540 53.555 52.037 -0.036 0.000 0.616 132 A CB -0.818 18.174 19.000 -0.012 0.000 0.832 132 A HN 0.073 nan 8.150 nan 0.000 0.443 133 V N 0.103 119.996 119.914 -0.035 0.000 2.568 133 V HA -0.224 3.902 4.120 0.010 0.000 0.253 133 V C 2.491 178.530 176.094 -0.092 0.000 1.072 133 V CA 2.364 64.643 62.300 -0.036 0.000 1.084 133 V CB -0.671 31.187 31.823 0.059 0.000 0.676 133 V HN 0.477 nan 8.190 nan 0.000 0.469 134 K N 0.047 120.409 120.400 -0.063 0.000 2.217 134 K HA -0.060 4.266 4.320 0.010 0.000 0.202 134 K C 2.160 178.705 176.600 -0.091 0.000 1.051 134 K CA 1.284 57.538 56.287 -0.056 0.000 0.952 134 K CB -0.604 31.877 32.500 -0.033 0.000 0.736 134 K HN 0.493 nan 8.250 nan 0.000 0.453 135 T N 0.015 114.498 114.554 -0.117 0.000 2.701 135 T HA -0.074 4.282 4.350 0.010 0.000 0.263 135 T C 1.777 176.353 174.700 -0.208 0.000 1.040 135 T CA 1.374 63.398 62.100 -0.125 0.000 1.147 135 T CB -0.376 68.429 68.868 -0.105 0.000 0.865 135 T HN 0.291 nan 8.240 nan 0.000 0.426 136 A N 1.473 124.066 122.820 -0.379 0.000 1.908 136 A HA -0.190 4.136 4.320 0.010 0.000 0.218 136 A C 2.199 179.427 177.584 -0.594 0.000 1.181 136 A CA 2.144 53.749 52.037 -0.721 0.000 0.627 136 A CB -0.711 17.341 19.000 -1.579 0.000 0.818 136 A HN 0.670 nan 8.150 nan 0.000 0.445 137 E N -0.449 119.532 120.200 -0.366 0.000 2.085 137 E HA -0.127 4.229 4.350 0.010 0.000 0.194 137 E C 2.057 178.658 176.600 0.003 0.000 0.994 137 E CA 1.237 57.633 56.400 -0.007 0.000 0.801 137 E CB -0.516 29.222 29.700 0.064 0.000 0.743 137 E HN 0.483 nan 8.360 nan 0.000 0.453 138 G N 0.792 109.564 108.800 -0.045 0.000 2.421 138 G HA2 -0.269 3.697 3.960 0.010 0.000 0.216 138 G HA3 -0.269 3.697 3.960 0.010 0.000 0.216 138 G C 1.670 176.562 174.900 -0.012 0.000 1.171 138 G CA 0.978 46.065 45.100 -0.021 0.000 0.775 138 G HN 0.427 nan 8.290 nan 0.000 0.543 139 A N 0.240 123.036 122.820 -0.041 0.000 2.178 139 A HA 0.216 4.542 4.320 0.010 0.000 0.218 139 A C 1.758 179.357 177.584 0.025 0.000 1.157 139 A CA 1.174 53.199 52.037 -0.020 0.000 0.689 139 A CB -0.162 18.809 19.000 -0.048 0.000 0.787 139 A HN 0.215 nan 8.150 nan 0.000 0.465 140 S N 1.220 116.956 115.700 0.061 0.000 4.120 140 S HA 0.218 4.694 4.470 0.010 0.000 0.196 140 S C 0.906 175.567 174.600 0.101 0.000 1.447 140 S CA 0.294 58.574 58.200 0.133 0.000 0.939 140 S CB -0.158 63.205 63.200 0.271 0.000 1.496 140 S HN 0.636 nan 8.310 nan 0.000 0.460 141 S N 0.248 115.988 115.700 0.066 0.000 2.583 141 S HA 0.317 4.793 4.470 0.010 0.000 0.239 141 S C 0.875 175.504 174.600 0.047 0.000 0.966 141 S CA -0.716 57.514 58.200 0.051 0.000 0.973 141 S CB 0.260 63.480 63.200 0.033 0.000 0.794 141 S HN 0.543 nan 8.310 nan 0.000 0.463 142 G N 0.938 109.773 108.800 0.057 0.000 2.507 142 G HA2 0.442 4.408 3.960 0.010 0.000 0.271 142 G HA3 0.442 4.408 3.960 0.010 0.000 0.271 142 G C 0.638 175.567 174.900 0.048 0.000 1.189 142 G CA 0.070 45.197 45.100 0.046 0.000 0.859 142 G HN 0.426 nan 8.290 nan 0.000 0.542 143 T N -2.627 111.950 114.554 0.037 0.000 2.966 143 T HA 0.526 4.882 4.350 0.010 0.000 0.254 143 T C 1.204 175.924 174.700 0.033 0.000 0.961 143 T CA 0.815 62.937 62.100 0.037 0.000 0.915 143 T CB 0.017 68.903 68.868 0.030 0.000 1.186 143 T HN 0.894 nan 8.240 nan 0.000 0.505 144 A N 1.875 124.712 122.820 0.028 0.000 2.310 144 A HA 0.813 5.139 4.320 0.010 0.000 0.260 144 A C 0.926 178.530 177.584 0.035 0.000 1.112 144 A CA -0.154 51.899 52.037 0.026 0.000 0.804 144 A CB -0.529 18.482 19.000 0.018 0.000 1.081 144 A HN 0.904 nan 8.150 nan 0.000 0.499 145 A N -0.759 122.082 122.820 0.036 0.000 2.406 145 A HA 0.438 4.764 4.320 0.010 0.000 0.243 145 A C 1.107 178.725 177.584 0.057 0.000 1.082 145 A CA -0.095 51.965 52.037 0.039 0.000 0.786 145 A CB -0.197 18.824 19.000 0.034 0.000 1.029 145 A HN 0.719 nan 8.150 nan 0.000 0.495 146 I N 0.857 121.459 120.570 0.052 0.000 2.252 146 I HA -0.117 4.058 4.170 0.010 0.000 0.245 146 I C 1.971 178.182 176.117 0.157 0.000 1.102 146 I CA 1.569 62.919 61.300 0.083 0.000 1.385 146 I CB -0.234 37.788 38.000 0.037 0.000 1.064 146 I HN 0.728 nan 8.210 nan 0.000 0.414 147 G N 1.234 110.087 108.800 0.089 0.000 3.943 147 G HA2 0.108 4.073 3.960 0.010 0.000 0.275 147 G HA3 0.108 4.073 3.960 0.010 0.000 0.275 147 G C -0.107 174.867 174.900 0.123 0.000 1.234 147 G CA -0.256 44.885 45.100 0.067 0.000 1.522 147 G HN 0.100 nan 8.290 nan 0.000 0.636 148 E N 0.549 120.868 120.200 0.199 0.000 2.366 148 E HA 0.314 4.670 4.350 0.010 0.000 0.266 148 E C -0.310 176.390 176.600 0.167 0.000 1.015 148 E CA 0.093 56.571 56.400 0.130 0.000 0.906 148 E CB 0.994 30.739 29.700 0.075 0.000 0.979 148 E HN 0.019 nan 8.360 nan 0.000 0.443 149 V N 5.487 125.455 119.914 0.090 0.000 2.604 149 V HA 0.536 4.661 4.120 0.010 0.000 0.305 149 V C -0.630 175.486 176.094 0.036 0.000 1.043 149 V CA -0.796 61.550 62.300 0.078 0.000 0.888 149 V CB 1.810 33.663 31.823 0.048 0.000 0.995 149 V HN 0.602 nan 8.190 nan 0.000 0.429 150 V N 1.597 121.526 119.914 0.026 0.000 2.709 150 V HA 0.958 5.083 4.120 0.010 0.000 0.308 150 V C 0.206 176.303 176.094 0.005 0.000 1.062 150 V CA -0.055 62.251 62.300 0.008 0.000 0.901 150 V CB 1.769 33.590 31.823 -0.003 0.000 1.003 150 V HN 0.992 nan 8.190 nan 0.000 0.425 151 A N 2.154 124.974 122.820 0.001 0.000 2.508 151 A HA 0.479 4.805 4.320 0.010 0.000 0.257 151 A C 0.206 177.786 177.584 -0.008 0.000 1.226 151 A CA -0.144 51.891 52.037 -0.003 0.000 0.947 151 A CB -0.133 18.866 19.000 -0.003 0.000 1.079 151 A HN 0.844 nan 8.150 nan 0.000 0.531 152 D N -0.259 120.136 120.400 -0.008 0.000 2.256 152 D HA 0.515 5.161 4.640 0.010 0.000 0.246 152 D C 1.192 177.485 176.300 -0.011 0.000 1.042 152 D CA 0.359 54.353 54.000 -0.010 0.000 0.841 152 D CB 1.972 42.768 40.800 -0.007 0.000 1.223 152 D HN 0.053 nan 8.370 nan 0.000 0.470 153 A N 2.538 125.350 122.820 -0.013 0.000 1.873 153 A HA -0.237 4.088 4.320 0.010 0.000 0.218 153 A C 1.495 179.072 177.584 -0.010 0.000 1.193 153 A CA 1.600 53.629 52.037 -0.013 0.000 0.629 153 A CB -0.245 18.747 19.000 -0.015 0.000 0.826 153 A HN 0.527 nan 8.150 nan 0.000 0.447 154 D N -0.255 120.139 120.400 -0.009 0.000 2.218 154 D HA -0.017 4.629 4.640 0.010 0.000 0.204 154 D C 2.016 178.311 176.300 -0.008 0.000 0.976 154 D CA 1.323 55.318 54.000 -0.007 0.000 0.853 154 D CB -0.273 40.524 40.800 -0.006 0.000 0.939 154 D HN 0.484 nan 8.370 nan 0.000 0.481 155 A N 0.689 123.504 122.820 -0.009 0.000 2.119 155 A HA 0.297 4.623 4.320 0.010 0.000 0.216 155 A C 1.394 178.968 177.584 -0.015 0.000 1.152 155 A CA 0.586 52.617 52.037 -0.010 0.000 0.708 155 A CB -0.170 18.825 19.000 -0.008 0.000 0.805 155 A HN 0.199 nan 8.150 nan 0.000 0.460 156 A N 0.109 122.920 122.820 -0.016 0.000 2.425 156 A HA 0.524 4.850 4.320 0.010 0.000 0.242 156 A C 0.298 177.868 177.584 -0.023 0.000 1.077 156 A CA 0.227 52.251 52.037 -0.023 0.000 0.781 156 A CB 0.178 19.168 19.000 -0.016 0.000 1.020 156 A HN 0.480 nan 8.150 nan 0.000 0.494 157 K N -0.003 120.377 120.400 -0.034 0.000 2.555 157 K HA 0.518 4.844 4.320 0.010 0.000 0.279 157 K C -1.647 174.936 176.600 -0.028 0.000 0.986 157 K CA -0.899 55.371 56.287 -0.028 0.000 0.880 157 K CB 2.083 34.564 32.500 -0.031 0.000 1.474 157 K HN 0.362 nan 8.250 nan 0.000 0.433 158 V N 1.726 121.632 119.914 -0.013 0.000 2.509 158 V HA 0.349 4.475 4.120 0.010 0.000 0.284 158 V C 0.109 176.195 176.094 -0.013 0.000 1.047 158 V CA -0.561 61.738 62.300 -0.002 0.000 0.952 158 V CB 1.225 33.052 31.823 0.008 0.000 0.988 158 V HN 0.898 nan 8.190 nan 0.000 0.469 159 A N 3.552 126.365 122.820 -0.012 0.000 2.425 159 A HA 0.192 4.518 4.320 0.010 0.000 0.249 159 A C 0.445 178.028 177.584 -0.002 0.000 1.084 159 A CA -0.279 51.746 52.037 -0.019 0.000 0.781 159 A CB 0.074 19.063 19.000 -0.020 0.000 1.019 159 A HN 0.887 nan 8.150 nan 0.000 0.490 160 D N 1.883 122.281 120.400 -0.003 0.000 2.426 160 D HA -0.052 4.594 4.640 0.010 0.000 0.261 160 D C 1.390 177.694 176.300 0.008 0.000 1.245 160 D CA 0.330 54.331 54.000 0.003 0.000 0.917 160 D CB 0.636 41.439 40.800 0.004 0.000 1.123 160 D HN 0.649 nan 8.370 nan 0.000 0.508 161 K N 3.467 123.872 120.400 0.008 0.000 2.103 161 K HA -0.171 4.155 4.320 0.010 0.000 0.207 161 K C 1.658 178.262 176.600 0.007 0.000 1.048 161 K CA 1.287 57.580 56.287 0.010 0.000 0.930 161 K CB -0.186 32.319 32.500 0.009 0.000 0.716 161 K HN 0.257 nan 8.250 nan 0.000 0.444 162 A N 0.997 123.820 122.820 0.005 0.000 2.067 162 A HA -0.080 4.246 4.320 0.010 0.000 0.219 162 A C 2.206 179.792 177.584 0.002 0.000 1.158 162 A CA 1.658 53.696 52.037 0.002 0.000 0.661 162 A CB -0.432 18.568 19.000 0.001 0.000 0.801 162 A HN 0.456 nan 8.150 nan 0.000 0.452 163 S N -1.206 114.499 115.700 0.008 0.000 2.456 163 S HA -0.002 4.474 4.470 0.010 0.000 0.224 163 S C 1.774 176.386 174.600 0.020 0.000 1.035 163 S CA 1.073 59.282 58.200 0.015 0.000 0.940 163 S CB -0.190 63.023 63.200 0.021 0.000 0.799 163 S HN 0.246 nan 8.310 nan 0.000 0.508 164 V N 1.962 121.888 119.914 0.020 0.000 2.346 164 V HA -0.003 4.122 4.120 0.010 0.000 0.244 164 V C 2.323 178.428 176.094 0.019 0.000 1.037 164 V CA 1.543 63.859 62.300 0.028 0.000 1.029 164 V CB -0.455 31.386 31.823 0.031 0.000 0.663 164 V HN 0.398 nan 8.190 nan 0.000 0.454 165 K N 0.378 120.783 120.400 0.009 0.000 2.155 165 K HA -0.023 4.303 4.320 0.010 0.000 0.203 165 K C 2.203 178.797 176.600 -0.010 0.000 1.052 165 K CA 1.229 57.516 56.287 0.001 0.000 0.948 165 K CB -0.490 32.009 32.500 -0.001 0.000 0.728 165 K HN 0.529 nan 8.250 nan 0.000 0.448 166 G N 1.340 110.131 108.800 -0.014 0.000 2.408 166 G HA2 -0.184 3.782 3.960 0.010 0.000 0.217 166 G HA3 -0.184 3.782 3.960 0.010 0.000 0.217 166 G C 1.487 176.353 174.900 -0.056 0.000 1.150 166 G CA 0.440 45.520 45.100 -0.034 0.000 0.776 166 G HN 0.104 nan 8.290 nan 0.000 0.542 167 I N 1.115 121.666 120.570 -0.032 0.000 2.233 167 I HA -0.083 4.093 4.170 0.010 0.000 0.243 167 I C 3.288 179.396 176.117 -0.015 0.000 1.093 167 I CA 0.857 62.137 61.300 -0.033 0.000 1.380 167 I CB -0.219 37.810 38.000 0.049 0.000 1.067 167 I HN 0.229 nan 8.210 nan 0.000 0.413 168 A N 0.976 123.800 122.820 0.006 0.000 1.865 168 A HA -0.240 4.086 4.320 0.010 0.000 0.217 168 A C 2.329 179.911 177.584 -0.004 0.000 1.191 168 A CA 1.798 53.842 52.037 0.012 0.000 0.623 168 A CB -0.493 18.514 19.000 0.012 0.000 0.826 168 A HN 0.300 nan 8.150 nan 0.000 0.444 169 K N -0.982 119.408 120.400 -0.018 0.000 2.057 169 K HA -0.056 4.270 4.320 0.010 0.000 0.206 169 K C 2.195 178.772 176.600 -0.039 0.000 1.050 169 K CA 0.935 57.208 56.287 -0.023 0.000 0.935 169 K CB -0.489 31.997 32.500 -0.024 0.000 0.715 169 K HN 0.464 nan 8.250 nan 0.000 0.439 170 G N 1.792 110.549 108.800 -0.071 0.000 2.476 170 G HA2 -0.270 3.696 3.960 0.010 0.000 0.218 170 G HA3 -0.270 3.696 3.960 0.010 0.000 0.218 170 G C 1.498 176.350 174.900 -0.081 0.000 1.164 170 G CA 0.952 45.984 45.100 -0.113 0.000 0.768 170 G HN 0.167 nan 8.290 nan 0.000 0.560 171 I N 0.464 121.005 120.570 -0.048 0.000 2.361 171 I HA -0.147 4.029 4.170 0.010 0.000 0.251 171 I C 2.690 178.824 176.117 0.028 0.000 1.133 171 I CA 1.322 62.639 61.300 0.028 0.000 1.413 171 I CB -0.137 37.909 38.000 0.077 0.000 1.073 171 I HN 0.168 nan 8.210 nan 0.000 0.424 172 K N 1.076 121.481 120.400 0.009 0.000 2.211 172 K HA -0.178 4.148 4.320 0.010 0.000 0.203 172 K C 1.789 178.392 176.600 0.006 0.000 1.050 172 K CA 1.289 57.581 56.287 0.009 0.000 0.945 172 K CB 0.098 32.599 32.500 0.001 0.000 0.732 172 K HN 0.394 nan 8.250 nan 0.000 0.451 173 E N 0.381 120.579 120.200 -0.004 0.000 2.112 173 E HA -0.099 4.256 4.350 0.010 0.000 0.190 173 E C 2.049 178.653 176.600 0.007 0.000 0.979 173 E CA 0.798 57.195 56.400 -0.005 0.000 0.814 173 E CB 0.011 29.699 29.700 -0.021 0.000 0.762 173 E HN 0.319 nan 8.360 nan 0.000 0.460 174 I N 0.821 121.402 120.570 0.018 0.000 2.113 174 I HA -0.274 3.902 4.170 0.010 0.000 0.238 174 I C 2.437 178.581 176.117 0.045 0.000 1.070 174 I CA 0.945 62.273 61.300 0.045 0.000 1.332 174 I CB -0.432 37.624 38.000 0.094 0.000 1.044 174 I HN -0.031 nan 8.210 nan 0.000 0.402 175 V N 0.879 120.822 119.914 0.047 0.000 2.324 175 V HA -0.321 3.805 4.120 0.010 0.000 0.250 175 V C 2.532 178.642 176.094 0.026 0.000 1.060 175 V CA 2.317 64.641 62.300 0.039 0.000 1.042 175 V CB -0.690 31.154 31.823 0.036 0.000 0.650 175 V HN 0.463 nan 8.190 nan 0.000 0.450 176 E N 0.530 120.742 120.200 0.019 0.000 2.031 176 E HA -0.206 4.149 4.350 0.010 0.000 0.193 176 E C 2.176 178.784 176.600 0.013 0.000 0.994 176 E CA 1.786 58.194 56.400 0.012 0.000 0.800 176 E CB -0.527 29.177 29.700 0.007 0.000 0.752 176 E HN 0.509 nan 8.360 nan 0.000 0.447 177 A N 0.965 123.793 122.820 0.013 0.000 1.865 177 A HA -0.108 4.217 4.320 0.010 0.000 0.217 177 A C 2.449 180.042 177.584 0.016 0.000 1.191 177 A CA 2.219 54.263 52.037 0.012 0.000 0.623 177 A CB -1.261 17.747 19.000 0.012 0.000 0.826 177 A HN 0.431 nan 8.150 nan 0.000 0.444 178 A N -1.606 121.228 122.820 0.023 0.000 2.234 178 A HA 0.296 4.622 4.320 0.010 0.000 0.216 178 A C 1.959 179.555 177.584 0.020 0.000 1.167 178 A CA 1.542 53.594 52.037 0.025 0.000 0.698 178 A CB -1.346 17.675 19.000 0.035 0.000 0.779 178 A HN 2.125 nan 8.150 nan 0.000 0.475 179 G N -2.595 106.215 108.800 0.017 0.000 2.176 179 G HA2 -0.117 3.849 3.960 0.010 0.000 0.252 179 G HA3 -0.117 3.849 3.960 0.010 0.000 0.252 179 G C 0.875 175.784 174.900 0.014 0.000 1.024 179 G CA 0.491 45.599 45.100 0.014 0.000 0.755 179 G HN 1.439 nan 8.290 nan 0.000 0.507 180 G N -0.459 108.352 108.800 0.018 0.000 3.277 180 G HA2 0.354 4.320 3.960 0.010 0.000 0.243 180 G HA3 0.354 4.320 3.960 0.010 0.000 0.243 180 G C 1.473 176.382 174.900 0.016 0.000 1.107 180 G CA 1.351 46.462 45.100 0.018 0.000 0.771 180 G HN 1.112 nan 8.290 nan 0.000 0.544 181 S N 1.212 116.921 115.700 0.014 0.000 2.378 181 S HA -0.243 4.233 4.470 0.010 0.000 0.229 181 S C 2.117 176.723 174.600 0.009 0.000 1.052 181 S CA 2.254 60.460 58.200 0.011 0.000 1.084 181 S CB -0.236 62.969 63.200 0.008 0.000 0.950 181 S HN 0.585 nan 8.310 nan 0.000 0.440 182 E N 0.395 120.600 120.200 0.008 0.000 2.152 182 E HA -0.063 4.293 4.350 0.010 0.000 0.192 182 E C 2.242 178.846 176.600 0.007 0.000 0.983 182 E CA 0.801 57.204 56.400 0.006 0.000 0.818 182 E CB -0.119 29.584 29.700 0.005 0.000 0.758 182 E HN 0.597 nan 8.360 nan 0.000 0.467 183 K N 0.550 120.955 120.400 0.009 0.000 2.097 183 K HA -0.103 4.223 4.320 0.010 0.000 0.206 183 K C 2.029 178.635 176.600 0.010 0.000 1.049 183 K CA 0.807 57.100 56.287 0.010 0.000 0.933 183 K CB 0.069 32.577 32.500 0.012 0.000 0.717 183 K HN 0.063 nan 8.250 nan 0.000 0.442 184 L N 1.270 122.499 121.223 0.011 0.000 2.068 184 L HA -0.077 4.268 4.340 0.010 0.000 0.204 184 L C 1.870 178.744 176.870 0.006 0.000 1.076 184 L CA 1.642 56.489 54.840 0.010 0.000 0.753 184 L CB -0.724 41.343 42.059 0.013 0.000 0.910 184 L HN 0.134 nan 8.230 nan 0.000 0.439 185 K N 0.028 120.431 120.400 0.005 0.000 2.360 185 K HA -0.066 4.260 4.320 0.010 0.000 0.201 185 K C 1.893 178.493 176.600 0.001 0.000 1.046 185 K CA 1.006 57.294 56.287 0.002 0.000 0.945 185 K CB -0.046 32.455 32.500 0.001 0.000 0.750 185 K HN 0.234 nan 8.250 nan 0.000 0.464 186 A N 1.080 123.901 122.820 0.003 0.000 2.123 186 A HA 0.041 4.366 4.320 0.010 0.000 0.214 186 A C 0.862 178.448 177.584 0.002 0.000 1.152 186 A CA 0.069 52.107 52.037 0.002 0.000 0.728 186 A CB 0.119 19.121 19.000 0.003 0.000 0.814 186 A HN 0.007 nan 8.150 nan 0.000 0.464 187 V N 1.300 121.216 119.914 0.003 0.000 2.585 187 V HA 0.302 4.428 4.120 0.010 0.000 0.296 187 V C 1.092 177.186 176.094 0.001 0.000 1.035 187 V CA -0.269 62.033 62.300 0.003 0.000 1.084 187 V CB 0.248 32.074 31.823 0.004 0.000 0.953 187 V HN 0.516 nan 8.190 nan 0.000 0.483 188 A N 4.979 127.800 122.820 0.001 0.000 2.567 188 A HA 0.490 4.816 4.320 0.010 0.000 0.240 188 A C 0.803 178.385 177.584 -0.002 0.000 1.053 188 A CA 0.387 52.424 52.037 -0.001 0.000 0.755 188 A CB -0.135 18.865 19.000 0.000 0.000 0.978 188 A HN 1.419 nan 8.150 nan 0.000 0.507 189 A N 2.509 125.326 122.820 -0.005 0.000 2.407 189 A HA 0.573 4.899 4.320 0.010 0.000 0.248 189 A C 0.914 178.494 177.584 -0.007 0.000 1.082 189 A CA 0.166 52.199 52.037 -0.008 0.000 0.785 189 A CB -0.052 18.942 19.000 -0.011 0.000 1.020 189 A HN 2.227 nan 8.150 nan 0.000 0.489 190 A N 1.577 124.392 122.820 -0.008 0.000 2.477 190 A HA 0.423 4.748 4.320 0.010 0.000 0.246 190 A C 0.762 178.341 177.584 -0.007 0.000 1.078 190 A CA 0.038 52.071 52.037 -0.006 0.000 0.770 190 A CB 0.112 19.108 19.000 -0.006 0.000 1.011 190 A HN 0.803 nan 8.150 nan 0.000 0.494 191 K N 2.204 122.602 120.400 -0.004 0.000 2.284 191 K HA 0.156 4.482 4.320 0.010 0.000 0.198 191 K C 1.262 177.861 176.600 -0.001 0.000 1.048 191 K CA 0.745 57.030 56.287 -0.003 0.000 0.987 191 K CB -0.053 32.446 32.500 -0.002 0.000 0.800 191 K HN 0.794 nan 8.250 nan 0.000 0.486 192 G N 1.946 110.747 108.800 0.001 0.000 2.321 192 G HA2 0.069 4.035 3.960 0.010 0.000 0.237 192 G HA3 0.069 4.035 3.960 0.010 0.000 0.237 192 G C 0.048 174.952 174.900 0.007 0.000 1.282 192 G CA 0.108 45.212 45.100 0.005 0.000 0.886 192 G HN 0.337 nan 8.290 nan 0.000 0.528 193 E N -0.164 120.042 120.200 0.011 0.000 2.712 193 E HA -0.043 4.312 4.350 0.010 0.000 0.221 193 E C 0.889 177.505 176.600 0.025 0.000 0.943 193 E CA -0.239 56.170 56.400 0.016 0.000 1.259 193 E CB -0.410 29.296 29.700 0.009 0.000 1.167 193 E HN 0.458 nan 8.360 nan 0.000 0.569 194 N N 1.023 119.737 118.700 0.023 0.000 2.362 194 N HA 0.041 4.787 4.740 0.010 0.000 0.211 194 N C -0.137 175.394 175.510 0.035 0.000 1.170 194 N CA -0.020 53.044 53.050 0.025 0.000 0.828 194 N CB -0.174 38.323 38.487 0.017 0.000 1.034 194 N HN 0.022 nan 8.380 nan 0.000 0.475 195 N N 0.897 119.628 118.700 0.051 0.000 2.200 195 N HA 0.024 4.769 4.740 0.010 0.000 0.224 195 N C 0.937 176.515 175.510 0.113 0.000 1.179 195 N CA -0.046 53.046 53.050 0.070 0.000 0.877 195 N CB 0.548 39.078 38.487 0.071 0.000 1.072 195 N HN 0.528 nan 8.380 nan 0.000 0.519 196 K N 0.032 120.498 120.400 0.111 0.000 2.362 196 K HA -0.055 4.271 4.320 0.010 0.000 0.202 196 K C 1.631 178.285 176.600 0.090 0.000 1.045 196 K CA 1.284 57.671 56.287 0.167 0.000 0.936 196 K CB -0.343 32.227 32.500 0.118 0.000 0.747 196 K HN -0.046 nan 8.250 nan 0.000 0.467 197 G N 1.217 110.044 108.800 0.045 0.000 2.559 197 G HA2 -0.093 3.873 3.960 0.010 0.000 0.216 197 G HA3 -0.093 3.873 3.960 0.010 0.000 0.216 197 G C 1.566 176.461 174.900 -0.008 0.000 1.126 197 G CA 0.447 45.543 45.100 -0.006 0.000 0.778 197 G HN 0.423 nan 8.290 nan 0.000 0.543 198 A N 0.974 123.833 122.820 0.064 0.000 1.972 198 A HA 0.140 4.466 4.320 0.010 0.000 0.219 198 A C 2.636 180.248 177.584 0.047 0.000 1.169 198 A CA 1.791 53.920 52.037 0.153 0.000 0.635 198 A CB -0.796 18.399 19.000 0.325 0.000 0.810 198 A HN 0.469 nan 8.150 nan 0.000 0.446 199 G N -0.046 108.413 108.800 -0.569 0.000 2.479 199 G HA2 -0.248 3.718 3.960 0.010 0.000 0.220 199 G HA3 -0.248 3.718 3.960 0.010 0.000 0.220 199 G C 1.487 176.187 174.900 -0.333 0.000 1.115 199 G CA 1.041 45.347 45.100 -1.323 0.000 0.757 199 G HN 0.643 nan 8.290 nan 0.000 0.560 200 K N -0.178 120.145 120.400 -0.127 0.000 2.360 200 K HA 0.098 4.424 4.320 0.010 0.000 0.201 200 K C 2.018 178.672 176.600 0.091 0.000 1.046 200 K CA 0.361 56.653 56.287 0.007 0.000 0.945 200 K CB -0.126 32.393 32.500 0.032 0.000 0.750 200 K HN 0.338 nan 8.250 nan 0.000 0.464 201 L N -0.460 120.858 121.223 0.159 0.000 2.492 201 L HA 0.020 4.366 4.340 0.010 0.000 0.223 201 L C 0.904 177.773 176.870 -0.002 0.000 1.132 201 L CA 0.408 55.311 54.840 0.105 0.000 0.850 201 L CB 0.000 42.125 42.059 0.109 0.000 0.966 201 L HN 0.066 nan 8.230 nan 0.000 0.454 202 F N -0.404 119.550 119.950 0.007 0.000 2.664 202 F HA 0.303 4.836 4.527 0.009 0.000 0.303 202 F C 1.544 177.335 175.800 -0.016 0.000 1.092 202 F CA -0.342 57.657 58.000 -0.001 0.000 1.305 202 F CB -0.266 38.762 39.000 0.047 0.000 1.054 202 F HN -0.100 nan 8.300 nan 0.000 0.565 203 G N 0.043 108.922 108.800 0.131 0.000 3.271 203 G HA2 0.308 4.274 3.960 0.010 0.000 0.174 203 G HA3 0.308 4.274 3.960 0.010 0.000 0.174 203 G C -0.146 174.782 174.900 0.045 0.000 1.385 203 G CA -0.668 44.483 45.100 0.085 0.000 0.979 203 G HN -0.030 nan 8.290 nan 0.000 0.610 204 K N -0.039 120.382 120.400 0.035 0.000 2.107 204 K HA 0.598 4.924 4.320 0.010 0.000 0.251 204 K C -0.280 176.318 176.600 -0.002 0.000 1.012 204 K CA -0.191 56.101 56.287 0.009 0.000 0.920 204 K CB 1.510 34.008 32.500 -0.004 0.000 1.033 204 K HN 0.469 nan 8.250 nan 0.000 0.478 205 A N 0.413 123.226 122.820 -0.012 0.000 2.354 205 A HA 0.827 5.153 4.320 0.010 0.000 0.321 205 A C 0.055 177.625 177.584 -0.023 0.000 1.125 205 A CA 0.020 52.049 52.037 -0.014 0.000 0.799 205 A CB 1.291 20.284 19.000 -0.011 0.000 1.293 205 A HN 0.818 nan 8.150 nan 0.000 0.452 206 G N -1.096 107.689 108.800 -0.025 0.000 2.610 206 G HA2 0.350 4.316 3.960 0.010 0.000 0.304 206 G HA3 0.350 4.316 3.960 0.010 0.000 0.304 206 G C 0.941 175.814 174.900 -0.044 0.000 1.309 206 G CA 0.399 45.481 45.100 -0.029 0.000 0.906 206 G HN 2.096 nan 8.290 nan 0.000 0.521 207 A N -0.779 122.016 122.820 -0.042 0.000 1.986 207 A HA 0.229 4.555 4.320 0.010 0.000 0.220 207 A C 2.713 180.248 177.584 -0.082 0.000 1.171 207 A CA 3.487 55.494 52.037 -0.051 0.000 0.640 207 A CB -0.728 18.250 19.000 -0.038 0.000 0.811 207 A HN 2.463 nan 8.150 nan 0.000 0.451 208 A N -1.264 121.504 122.820 -0.085 0.000 2.251 208 A HA 0.628 4.954 4.320 0.010 0.000 0.209 208 A C 1.173 178.637 177.584 -0.201 0.000 1.187 208 A CA 0.688 52.651 52.037 -0.124 0.000 0.823 208 A CB -0.740 18.215 19.000 -0.075 0.000 0.846 208 A HN 0.901 nan 8.150 nan 0.000 0.486 209 A N -1.134 121.584 122.820 -0.171 0.000 2.272 209 A HA 0.546 4.872 4.320 0.010 0.000 0.275 209 A C 0.755 178.170 177.584 -0.282 0.000 1.096 209 A CA -0.230 51.709 52.037 -0.165 0.000 0.822 209 A CB 0.219 19.183 19.000 -0.061 0.000 1.088 209 A HN 0.468 nan 8.150 nan 0.000 0.495 210 H N 0.346 119.414 119.070 -0.003 0.000 3.017 210 H HA 0.153 4.714 4.556 0.010 0.000 0.255 210 H C 1.427 176.752 175.328 -0.004 0.000 0.990 210 H CA 0.556 56.600 56.048 -0.006 0.000 1.205 210 H CB 0.105 29.859 29.762 -0.012 0.000 1.460 210 H HN 0.791 nan 8.280 nan 0.000 0.478 211 G N 2.596 111.459 108.800 0.104 0.000 2.225 211 G HA2 0.202 4.167 3.960 0.010 0.000 0.245 211 G HA3 0.202 4.167 3.960 0.010 0.000 0.245 211 G C -0.299 174.627 174.900 0.042 0.000 1.249 211 G CA 0.276 45.415 45.100 0.065 0.000 0.919 211 G HN 0.414 nan 8.290 nan 0.000 0.486 212 D N -0.342 120.079 120.400 0.036 0.000 2.895 212 D HA 0.303 4.949 4.640 0.010 0.000 0.320 212 D C 1.203 177.510 176.300 0.011 0.000 1.249 212 D CA -0.147 53.866 54.000 0.022 0.000 0.997 212 D CB 0.219 41.035 40.800 0.026 0.000 1.430 212 D HN 0.153 nan 8.370 nan 0.000 0.558 213 S N -1.129 114.575 115.700 0.006 0.000 2.374 213 S HA -0.250 4.226 4.470 0.010 0.000 0.227 213 S C 1.499 176.099 174.600 0.001 0.000 1.037 213 S CA 2.162 60.362 58.200 -0.000 0.000 1.024 213 S CB -0.436 62.764 63.200 -0.001 0.000 0.861 213 S HN 0.551 nan 8.310 nan 0.000 0.456 214 E N 0.263 120.468 120.200 0.007 0.000 2.047 214 E HA -0.086 4.270 4.350 0.010 0.000 0.191 214 E C 2.132 178.740 176.600 0.013 0.000 0.987 214 E CA 1.000 57.406 56.400 0.009 0.000 0.799 214 E CB -0.404 29.302 29.700 0.010 0.000 0.752 214 E HN 0.533 nan 8.360 nan 0.000 0.449 215 A N 1.306 124.137 122.820 0.017 0.000 1.908 215 A HA -0.131 4.195 4.320 0.010 0.000 0.218 215 A C 2.429 180.028 177.584 0.025 0.000 1.181 215 A CA 1.930 53.983 52.037 0.026 0.000 0.627 215 A CB -0.883 18.137 19.000 0.033 0.000 0.818 215 A HN 0.439 nan 8.150 nan 0.000 0.445 216 A N -0.928 121.895 122.820 0.005 0.000 1.933 216 A HA -0.100 4.225 4.320 0.010 0.000 0.218 216 A C 2.471 180.043 177.584 -0.021 0.000 1.175 216 A CA 2.158 54.181 52.037 -0.024 0.000 0.628 216 A CB -0.868 18.107 19.000 -0.041 0.000 0.814 216 A HN 0.573 nan 8.150 nan 0.000 0.444 217 S N -0.712 114.983 115.700 -0.008 0.000 2.383 217 S HA -0.137 4.338 4.470 0.010 0.000 0.227 217 S C 2.050 176.655 174.600 0.008 0.000 1.026 217 S CA 1.443 59.640 58.200 -0.005 0.000 0.981 217 S CB -0.242 62.956 63.200 -0.002 0.000 0.818 217 S HN 0.474 nan 8.310 nan 0.000 0.472 218 K N 1.642 122.055 120.400 0.022 0.000 2.057 218 K HA 0.074 4.400 4.320 0.010 0.000 0.207 218 K C 2.362 178.996 176.600 0.057 0.000 1.049 218 K CA 1.257 57.569 56.287 0.040 0.000 0.931 218 K CB -1.151 31.380 32.500 0.052 0.000 0.714 218 K HN 0.442 nan 8.250 nan 0.000 0.440 219 A N 1.629 124.487 122.820 0.064 0.000 1.908 219 A HA -0.128 4.198 4.320 0.010 0.000 0.218 219 A C 2.446 180.050 177.584 0.034 0.000 1.181 219 A CA 2.298 54.383 52.037 0.081 0.000 0.627 219 A CB -0.664 18.368 19.000 0.053 0.000 0.818 219 A HN 0.320 nan 8.150 nan 0.000 0.445 220 A N -0.657 122.162 122.820 -0.000 0.000 1.930 220 A HA 0.175 4.501 4.320 0.010 0.000 0.217 220 A C 2.375 179.962 177.584 0.005 0.000 1.175 220 A CA 1.818 53.848 52.037 -0.012 0.000 0.627 220 A CB -1.273 17.712 19.000 -0.026 0.000 0.815 220 A HN 0.701 nan 8.150 nan 0.000 0.443 221 G N -0.347 108.461 108.800 0.014 0.000 2.421 221 G HA2 0.008 3.974 3.960 0.010 0.000 0.216 221 G HA3 0.008 3.974 3.960 0.010 0.000 0.216 221 G C 1.779 176.693 174.900 0.023 0.000 1.171 221 G CA 1.410 46.520 45.100 0.016 0.000 0.775 221 G HN 0.777 nan 8.290 nan 0.000 0.543 222 A N 0.078 122.921 122.820 0.038 0.000 1.908 222 A HA 0.023 4.349 4.320 0.010 0.000 0.218 222 A C 2.595 180.198 177.584 0.033 0.000 1.181 222 A CA 1.980 54.042 52.037 0.042 0.000 0.627 222 A CB -0.644 18.396 19.000 0.068 0.000 0.818 222 A HN 0.286 nan 8.150 nan 0.000 0.445 223 V N 0.743 120.676 119.914 0.032 0.000 2.427 223 V HA -0.192 3.934 4.120 0.010 0.000 0.248 223 V C 2.875 178.978 176.094 0.015 0.000 1.051 223 V CA 2.229 64.543 62.300 0.024 0.000 1.048 223 V CB -0.682 31.151 31.823 0.018 0.000 0.666 223 V HN 0.816 nan 8.190 nan 0.000 0.456 224 S N 0.635 116.341 115.700 0.011 0.000 2.489 224 S HA 0.100 4.576 4.470 0.010 0.000 0.228 224 S C 1.756 176.361 174.600 0.008 0.000 0.995 224 S CA 0.823 59.028 58.200 0.007 0.000 0.934 224 S CB -0.097 63.105 63.200 0.002 0.000 0.771 224 S HN 0.515 nan 8.310 nan 0.000 0.522 225 A N 0.523 123.349 122.820 0.010 0.000 2.251 225 A HA 0.604 4.930 4.320 0.010 0.000 0.209 225 A C 0.560 178.149 177.584 0.008 0.000 1.187 225 A CA -0.088 51.954 52.037 0.009 0.000 0.823 225 A CB 0.029 19.036 19.000 0.011 0.000 0.846 225 A HN 0.386 nan 8.150 nan 0.000 0.486 226 V N 0.099 120.019 119.914 0.010 0.000 2.960 226 V HA 0.498 4.624 4.120 0.010 0.000 0.315 226 V C 0.494 176.593 176.094 0.009 0.000 1.087 226 V CA -0.174 62.131 62.300 0.008 0.000 0.982 226 V CB 2.097 33.925 31.823 0.009 0.000 1.039 226 V HN 0.470 nan 8.190 nan 0.000 0.437 227 S N 1.614 117.318 115.700 0.008 0.000 2.713 227 S HA 0.493 4.969 4.470 0.010 0.000 0.277 227 S C 1.243 175.848 174.600 0.008 0.000 1.168 227 S CA 0.157 58.363 58.200 0.009 0.000 0.994 227 S CB 1.353 64.558 63.200 0.009 0.000 1.054 227 S HN 1.072 nan 8.310 nan 0.000 0.555 228 G N 0.127 108.932 108.800 0.008 0.000 2.403 228 G HA2 -0.056 3.910 3.960 0.010 0.000 0.216 228 G HA3 -0.056 3.910 3.960 0.010 0.000 0.216 228 G C 0.990 175.894 174.900 0.006 0.000 1.154 228 G CA 0.633 45.735 45.100 0.003 0.000 0.784 228 G HN 0.786 nan 8.290 nan 0.000 0.538 229 E N 0.637 120.842 120.200 0.009 0.000 2.077 229 E HA -0.091 4.265 4.350 0.010 0.000 0.193 229 E C 2.535 179.140 176.600 0.009 0.000 0.989 229 E CA 1.073 57.479 56.400 0.011 0.000 0.800 229 E CB -0.251 29.456 29.700 0.011 0.000 0.746 229 E HN 0.489 nan 8.360 nan 0.000 0.452 230 Q N 0.109 119.913 119.800 0.007 0.000 2.124 230 Q HA -0.086 4.260 4.340 0.010 0.000 0.202 230 Q C 2.218 178.220 176.000 0.004 0.000 0.977 230 Q CA 1.065 56.870 55.803 0.004 0.000 0.850 230 Q CB -0.104 28.636 28.738 0.003 0.000 0.901 230 Q HN 0.369 nan 8.270 nan 0.000 0.429 231 I N 0.299 120.873 120.570 0.007 0.000 2.315 231 I HA -0.252 3.924 4.170 0.010 0.000 0.248 231 I C 2.276 178.401 176.117 0.012 0.000 1.117 231 I CA 0.775 62.081 61.300 0.009 0.000 1.404 231 I CB -0.222 37.786 38.000 0.014 0.000 1.071 231 I HN 0.244 nan 8.210 nan 0.000 0.419 232 L N 0.042 121.273 121.223 0.014 0.000 2.017 232 L HA -0.231 4.115 4.340 0.010 0.000 0.208 232 L C 2.781 179.661 176.870 0.017 0.000 1.073 232 L CA 1.545 56.398 54.840 0.021 0.000 0.745 232 L CB -0.201 41.872 42.059 0.024 0.000 0.894 232 L HN 0.240 nan 8.230 nan 0.000 0.432 233 S N -0.629 115.078 115.700 0.011 0.000 2.370 233 S HA -0.202 4.274 4.470 0.010 0.000 0.226 233 S C 2.059 176.659 174.600 0.000 0.000 1.033 233 S CA 1.318 59.522 58.200 0.006 0.000 1.011 233 S CB -0.138 63.064 63.200 0.003 0.000 0.852 233 S HN 0.566 nan 8.310 nan 0.000 0.457 234 A N 1.224 124.042 122.820 -0.004 0.000 1.902 234 A HA -0.008 4.318 4.320 0.010 0.000 0.217 234 A C 2.119 179.696 177.584 -0.011 0.000 1.181 234 A CA 1.501 53.530 52.037 -0.014 0.000 0.623 234 A CB -0.716 18.271 19.000 -0.021 0.000 0.818 234 A HN 0.627 nan 8.150 nan 0.000 0.443 235 I N -0.577 119.995 120.570 0.002 0.000 2.252 235 I HA -0.180 3.995 4.170 0.010 0.000 0.245 235 I C 2.235 178.357 176.117 0.008 0.000 1.102 235 I CA 0.999 62.304 61.300 0.010 0.000 1.385 235 I CB -0.229 37.788 38.000 0.027 0.000 1.064 235 I HN 0.139 nan 8.210 nan 0.000 0.414 236 V N 0.310 120.230 119.914 0.010 0.000 2.626 236 V HA -0.225 3.901 4.120 0.010 0.000 0.252 236 V C 2.336 178.430 176.094 0.000 0.000 1.067 236 V CA 2.056 64.361 62.300 0.008 0.000 1.081 236 V CB -0.702 31.128 31.823 0.013 0.000 0.686 236 V HN 0.455 nan 8.190 nan 0.000 0.468 237 T N -0.055 114.496 114.554 -0.004 0.000 3.014 237 T HA 0.051 4.407 4.350 0.010 0.000 0.263 237 T C 1.989 176.681 174.700 -0.014 0.000 1.078 237 T CA 1.162 63.257 62.100 -0.010 0.000 1.135 237 T CB -0.082 68.777 68.868 -0.014 0.000 0.895 237 T HN 0.540 nan 8.240 nan 0.000 0.480 238 A N 1.374 124.185 122.820 -0.016 0.000 1.968 238 A HA 0.352 4.678 4.320 0.010 0.000 0.217 238 A C 2.595 180.171 177.584 -0.013 0.000 1.169 238 A CA 1.365 53.390 52.037 -0.020 0.000 0.638 238 A CB -0.895 18.090 19.000 -0.024 0.000 0.812 238 A HN 0.455 nan 8.150 nan 0.000 0.446 239 A N -0.173 122.642 122.820 -0.008 0.000 2.032 239 A HA -0.218 4.108 4.320 0.010 0.000 0.221 239 A C 1.677 179.256 177.584 -0.008 0.000 1.165 239 A CA 2.049 54.082 52.037 -0.006 0.000 0.645 239 A CB -0.340 18.657 19.000 -0.004 0.000 0.807 239 A HN 0.482 nan 8.150 nan 0.000 0.453 240 D N -0.951 119.444 120.400 -0.009 0.000 2.379 240 D HA 0.308 4.953 4.640 0.010 0.000 0.218 240 D C 1.176 177.470 176.300 -0.011 0.000 1.006 240 D CA 0.756 54.751 54.000 -0.009 0.000 0.893 240 D CB -0.420 40.375 40.800 -0.008 0.000 1.019 240 D HN 0.407 nan 8.370 nan 0.000 0.503 241 A N 1.212 124.024 122.820 -0.014 0.000 2.577 241 A HA 0.361 4.687 4.320 0.010 0.000 0.233 241 A C 0.679 178.255 177.584 -0.015 0.000 1.076 241 A CA 0.462 52.489 52.037 -0.016 0.000 0.767 241 A CB 0.127 19.114 19.000 -0.023 0.000 1.017 241 A HN 0.187 nan 8.150 nan 0.000 0.511 242 A N 0.070 122.882 122.820 -0.015 0.000 2.272 242 A HA 0.551 4.877 4.320 0.010 0.000 0.275 242 A C 0.509 178.085 177.584 -0.014 0.000 1.096 242 A CA 0.210 52.239 52.037 -0.012 0.000 0.822 242 A CB -0.166 18.828 19.000 -0.011 0.000 1.088 242 A HN 1.151 nan 8.150 nan 0.000 0.495 243 E N -0.584 119.610 120.200 -0.010 0.000 2.252 243 E HA -0.187 4.169 4.350 0.010 0.000 0.199 243 E C 0.126 176.720 176.600 -0.010 0.000 1.352 243 E CA 0.719 57.113 56.400 -0.009 0.000 0.682 243 E CB -1.187 28.507 29.700 -0.010 0.000 1.142 243 E HN 0.728 nan 8.360 nan 0.000 0.367 244 Q N -0.128 119.668 119.800 -0.007 0.000 2.360 244 Q HA 0.014 4.360 4.340 0.010 0.000 0.202 244 Q C -0.154 175.846 176.000 0.000 0.000 0.915 244 Q CA 0.144 55.943 55.803 -0.006 0.000 0.943 244 Q CB 0.325 29.060 28.738 -0.006 0.000 1.064 244 Q HN 0.312 nan 8.270 nan 0.000 0.511 245 D N 1.010 121.412 120.400 0.002 0.000 2.382 245 D HA 0.161 4.807 4.640 0.010 0.000 0.245 245 D C 0.265 176.573 176.300 0.013 0.000 1.120 245 D CA 0.185 54.189 54.000 0.007 0.000 0.890 245 D CB 0.726 41.530 40.800 0.006 0.000 1.201 245 D HN 0.125 nan 8.370 nan 0.000 0.433 246 G N 2.479 111.290 108.800 0.019 0.000 2.138 246 G HA2 0.066 4.032 3.960 0.010 0.000 0.244 246 G HA3 0.066 4.032 3.960 0.010 0.000 0.244 246 G C -0.091 174.828 174.900 0.031 0.000 1.166 246 G CA -0.023 45.095 45.100 0.030 0.000 0.902 246 G HN 0.175 nan 8.290 nan 0.000 0.460 247 K N 1.666 122.090 120.400 0.040 0.000 2.426 247 K HA 0.265 4.591 4.320 0.010 0.000 0.251 247 K C 0.199 176.838 176.600 0.064 0.000 0.941 247 K CA -0.887 55.425 56.287 0.042 0.000 0.808 247 K CB 2.534 35.053 32.500 0.031 0.000 1.265 247 K HN 0.775 nan 8.250 nan 0.000 0.432 248 K N 0.733 121.168 120.400 0.058 0.000 2.319 248 K HA 0.152 4.478 4.320 0.010 0.000 0.265 248 K C -1.986 174.663 176.600 0.081 0.000 1.000 248 K CA -1.317 55.010 56.287 0.066 0.000 0.943 248 K CB 0.122 32.651 32.500 0.049 0.000 0.950 248 K HN 0.018 nan 8.250 nan 0.000 0.485 249 P HA -0.234 nan 4.420 nan 0.000 0.218 249 P C 0.357 177.724 177.300 0.111 0.000 1.152 249 P CA 1.613 64.747 63.100 0.056 0.000 0.857 249 P CB 0.116 31.698 31.700 -0.198 0.000 0.787 250 E N -1.070 119.159 120.200 0.047 0.000 2.347 250 E HA -0.114 4.242 4.350 0.010 0.000 0.196 250 E C 1.579 178.210 176.600 0.051 0.000 1.008 250 E CA 0.895 57.320 56.400 0.041 0.000 0.852 250 E CB -0.285 29.424 29.700 0.015 0.000 0.783 250 E HN 0.460 nan 8.360 nan 0.000 0.505 251 E N -0.143 120.090 120.200 0.056 0.000 2.434 251 E HA 0.267 4.623 4.350 0.010 0.000 0.207 251 E C 0.197 176.816 176.600 0.032 0.000 0.929 251 E CA 0.045 56.468 56.400 0.038 0.000 1.001 251 E CB 0.567 30.284 29.700 0.028 0.000 1.016 251 E HN 0.106 nan 8.360 nan 0.000 0.502 252 A N 1.896 124.746 122.820 0.050 0.000 2.584 252 A HA -0.092 4.234 4.320 0.010 0.000 0.239 252 A C 0.665 178.228 177.584 -0.035 0.000 1.043 252 A CA 0.742 52.785 52.037 0.009 0.000 0.756 252 A CB 0.176 19.183 19.000 0.012 0.000 0.963 252 A HN 0.101 nan 8.150 nan 0.000 0.511 253 K N 0.588 120.959 120.400 -0.049 0.000 2.374 253 K HA 0.087 4.413 4.320 0.010 0.000 0.202 253 K C -0.447 176.101 176.600 -0.085 0.000 1.040 253 K CA 0.562 56.813 56.287 -0.060 0.000 1.085 253 K CB 0.169 32.648 32.500 -0.035 0.000 0.873 253 K HN 0.968 nan 8.250 nan 0.000 0.539 254 N N -2.357 116.281 118.700 -0.104 0.000 2.598 254 N HA 0.174 4.920 4.740 0.010 0.000 0.263 254 N C -2.851 172.576 175.510 -0.137 0.000 1.254 254 N CA -1.405 51.579 53.050 -0.110 0.000 0.863 254 N CB 1.638 40.085 38.487 -0.066 0.000 1.586 254 N HN -0.393 nan 8.380 nan 0.000 0.491 255 P HA -0.136 nan 4.420 nan 0.000 0.217 255 P C 0.796 178.060 177.300 -0.060 0.000 1.148 255 P CA 1.254 64.275 63.100 -0.131 0.000 0.834 255 P CB 0.175 31.825 31.700 -0.084 0.000 0.783 256 I N -1.260 119.289 120.570 -0.036 0.000 2.286 256 I HA -0.180 3.996 4.170 0.010 0.000 0.245 256 I C 2.324 178.443 176.117 0.002 0.000 1.104 256 I CA 1.252 62.550 61.300 -0.004 0.000 1.397 256 I CB -0.794 37.203 38.000 -0.005 0.000 1.072 256 I HN -0.087 nan 8.210 nan 0.000 0.417 257 A N 0.923 123.734 122.820 -0.016 0.000 1.902 257 A HA -0.126 4.200 4.320 0.010 0.000 0.217 257 A C 2.539 180.133 177.584 0.017 0.000 1.181 257 A CA 1.818 53.855 52.037 -0.001 0.000 0.623 257 A CB -0.759 18.233 19.000 -0.013 0.000 0.818 257 A HN 0.416 nan 8.150 nan 0.000 0.443 258 A N -0.184 122.621 122.820 -0.025 0.000 1.898 258 A HA 0.205 4.531 4.320 0.010 0.000 0.216 258 A C 2.497 180.147 177.584 0.110 0.000 1.181 258 A CA 1.962 53.989 52.037 -0.015 0.000 0.620 258 A CB -0.975 17.864 19.000 -0.268 0.000 0.819 258 A HN 1.012 nan 8.150 nan 0.000 0.442 259 A N -0.015 122.878 122.820 0.121 0.000 1.902 259 A HA -0.072 4.254 4.320 0.010 0.000 0.217 259 A C 2.129 179.817 177.584 0.172 0.000 1.181 259 A CA 1.551 53.734 52.037 0.243 0.000 0.623 259 A CB -0.581 18.512 19.000 0.156 0.000 0.818 259 A HN 0.496 nan 8.150 nan 0.000 0.443 260 I N -0.939 119.691 120.570 0.101 0.000 2.163 260 I HA 0.037 4.212 4.170 0.010 0.000 0.240 260 I C 1.773 177.939 176.117 0.082 0.000 1.081 260 I CA 0.831 62.171 61.300 0.066 0.000 1.353 260 I CB -1.033 36.992 38.000 0.042 0.000 1.054 260 I HN 0.559 nan 8.210 nan 0.000 0.407 261 G N 1.736 110.597 108.800 0.102 0.000 2.682 261 G HA2 -0.253 3.712 3.960 0.010 0.000 0.256 261 G HA3 -0.253 3.712 3.960 0.010 0.000 0.256 261 G C -0.750 174.190 174.900 0.067 0.000 1.333 261 G CA 0.162 45.327 45.100 0.109 0.000 0.904 261 G HN 0.611 nan 8.290 nan 0.000 0.569 262 D N -1.369 119.068 120.400 0.063 0.000 2.837 262 D HA 0.328 4.973 4.640 0.010 0.000 0.220 262 D C 0.895 177.218 176.300 0.037 0.000 1.236 262 D CA -0.674 53.351 54.000 0.041 0.000 0.838 262 D CB 1.080 41.901 40.800 0.035 0.000 1.647 262 D HN 0.366 nan 8.370 nan 0.000 0.486 263 K N 0.666 121.081 120.400 0.025 0.000 2.163 263 K HA -0.230 4.096 4.320 0.010 0.000 0.210 263 K C 1.210 177.824 176.600 0.023 0.000 1.048 263 K CA 1.615 57.913 56.287 0.019 0.000 0.928 263 K CB -0.262 32.245 32.500 0.011 0.000 0.716 263 K HN 0.609 nan 8.250 nan 0.000 0.459 264 D N 0.637 121.052 120.400 0.026 0.000 2.315 264 D HA -0.122 4.524 4.640 0.010 0.000 0.211 264 D C 1.046 177.369 176.300 0.038 0.000 0.977 264 D CA 1.137 55.154 54.000 0.028 0.000 0.894 264 D CB -0.098 40.718 40.800 0.027 0.000 0.910 264 D HN 0.296 nan 8.370 nan 0.000 0.490 265 G N -0.526 108.302 108.800 0.047 0.000 2.566 265 G HA2 0.006 3.972 3.960 0.010 0.000 0.308 265 G HA3 0.006 3.972 3.960 0.010 0.000 0.308 265 G C 0.492 175.433 174.900 0.068 0.000 1.317 265 G CA 0.260 45.397 45.100 0.062 0.000 0.930 265 G HN 0.974 nan 8.290 nan 0.000 0.547 266 G N -3.335 105.520 108.800 0.092 0.000 2.345 266 G HA2 0.709 4.675 3.960 0.010 0.000 0.285 266 G HA3 0.709 4.675 3.960 0.010 0.000 0.285 266 G C 0.010 174.948 174.900 0.064 0.000 1.297 266 G CA 0.953 46.115 45.100 0.103 0.000 0.875 266 G HN 2.259 nan 8.290 nan 0.000 0.506 267 A N -0.559 122.205 122.820 -0.094 0.000 3.176 267 A HA 0.784 5.110 4.320 0.010 0.000 0.182 267 A C 0.674 178.133 177.584 -0.207 0.000 2.036 267 A CA 0.429 52.321 52.037 -0.243 0.000 0.938 267 A CB -0.561 18.182 19.000 -0.428 0.000 1.909 267 A HN 0.823 nan 8.150 nan 0.000 0.760 268 E N -0.848 119.235 120.200 -0.195 0.000 2.458 268 E HA 0.074 4.430 4.350 0.010 0.000 0.264 268 E C -1.217 175.286 176.600 -0.161 0.000 1.097 268 E CA 0.217 56.512 56.400 -0.176 0.000 0.973 268 E CB 0.041 29.693 29.700 -0.080 0.000 0.963 268 E HN 0.319 nan 8.360 nan 0.000 0.451 269 F N 1.061 120.987 119.950 -0.041 0.000 2.533 269 F HA 0.114 4.647 4.527 0.010 0.000 0.378 269 F C 1.443 177.213 175.800 -0.049 0.000 1.070 269 F CA 0.240 58.200 58.000 -0.066 0.000 1.172 269 F CB 0.716 39.659 39.000 -0.094 0.000 1.085 269 F HN 0.551 nan 8.300 nan 0.000 0.552 270 G N 2.662 111.546 108.800 0.140 0.000 2.603 270 G HA2 -0.031 3.935 3.960 0.010 0.000 0.214 270 G HA3 -0.031 3.935 3.960 0.010 0.000 0.214 270 G C 0.531 175.460 174.900 0.050 0.000 1.140 270 G CA -0.018 45.122 45.100 0.067 0.000 0.800 270 G HN 0.373 nan 8.290 nan 0.000 0.533 271 Q N 0.638 120.468 119.800 0.049 0.000 2.230 271 Q HA 0.237 4.583 4.340 0.010 0.000 0.248 271 Q C 0.126 176.124 176.000 -0.004 0.000 0.915 271 Q CA -0.400 55.410 55.803 0.012 0.000 0.900 271 Q CB 1.536 30.271 28.738 -0.005 0.000 1.229 271 Q HN 0.065 nan 8.270 nan 0.000 0.439 272 D N 0.987 121.381 120.400 -0.010 0.000 2.178 272 D HA -0.129 4.517 4.640 0.010 0.000 0.201 272 D C -0.068 176.210 176.300 -0.038 0.000 0.980 272 D CA 1.213 55.203 54.000 -0.017 0.000 0.842 272 D CB 0.331 41.122 40.800 -0.014 0.000 0.948 272 D HN 0.467 nan 8.370 nan 0.000 0.472 276 K N 1.967 122.336 120.400 -0.051 0.000 2.218 276 K HA 0.138 4.464 4.320 0.010 0.000 0.276 276 K C 0.347 176.927 176.600 -0.034 0.000 1.022 276 K CA -0.061 56.205 56.287 -0.035 0.000 0.946 276 K CB 0.875 33.351 32.500 -0.041 0.000 1.000 276 K HN -0.003 nan 8.250 nan 0.000 0.468 277 D N 1.843 122.237 120.400 -0.009 0.000 2.133 277 D HA -0.201 4.445 4.640 0.010 0.000 0.195 277 D C 1.087 177.384 176.300 -0.006 0.000 0.997 277 D CA 1.673 55.675 54.000 0.003 0.000 0.840 277 D CB 0.151 40.958 40.800 0.011 0.000 0.947 277 D HN 0.604 nan 8.370 nan 0.000 0.452 278 D N 0.292 120.682 120.400 -0.016 0.000 2.183 278 D HA -0.141 4.505 4.640 0.010 0.000 0.203 278 D C 1.797 178.074 176.300 -0.038 0.000 0.969 278 D CA 0.742 54.732 54.000 -0.017 0.000 0.842 278 D CB -0.513 40.278 40.800 -0.015 0.000 0.957 278 D HN 0.110 nan 8.370 nan 0.000 0.484 279 Q N 0.354 120.110 119.800 -0.073 0.000 2.079 279 Q HA 0.043 4.388 4.340 0.010 0.000 0.200 279 Q C 2.672 178.566 176.000 -0.177 0.000 0.974 279 Q CA 0.577 56.302 55.803 -0.130 0.000 0.840 279 Q CB -0.196 28.439 28.738 -0.173 0.000 0.898 279 Q HN 0.452 nan 8.270 nan 0.000 0.430 280 I N 0.682 121.158 120.570 -0.157 0.000 2.202 280 I HA -0.238 3.938 4.170 0.010 0.000 0.242 280 I C 2.351 178.494 176.117 0.042 0.000 1.091 280 I CA 1.031 62.264 61.300 -0.112 0.000 1.368 280 I CB -0.455 37.562 38.000 0.027 0.000 1.058 280 I HN 0.052 nan 8.210 nan 0.000 0.410 281 A N 0.861 123.707 122.820 0.043 0.000 1.902 281 A HA -0.175 4.151 4.320 0.010 0.000 0.217 281 A C 2.557 180.187 177.584 0.076 0.000 1.181 281 A CA 1.904 53.984 52.037 0.072 0.000 0.623 281 A CB -0.841 18.183 19.000 0.040 0.000 0.818 281 A HN 0.434 nan 8.150 nan 0.000 0.443 282 A N -0.071 122.767 122.820 0.030 0.000 1.877 282 A HA 0.121 4.447 4.320 0.010 0.000 0.216 282 A C 2.535 180.161 177.584 0.070 0.000 1.186 282 A CA 2.270 54.325 52.037 0.031 0.000 0.620 282 A CB -1.110 17.883 19.000 -0.012 0.000 0.822 282 A HN 1.101 nan 8.150 nan 0.000 0.443 283 A N -0.105 122.741 122.820 0.044 0.000 1.908 283 A HA -0.109 4.217 4.320 0.010 0.000 0.218 283 A C 2.147 179.981 177.584 0.418 0.000 1.181 283 A CA 1.605 53.713 52.037 0.119 0.000 0.627 283 A CB -0.634 18.277 19.000 -0.148 0.000 0.818 283 A HN 0.514 nan 8.150 nan 0.000 0.445 284 I N -0.347 120.509 120.570 0.477 0.000 2.179 284 I HA -0.284 3.892 4.170 0.010 0.000 0.242 284 I C 3.022 179.366 176.117 0.379 0.000 1.088 284 I CA 1.052 62.691 61.300 0.565 0.000 1.357 284 I CB -0.447 37.777 38.000 0.372 0.000 1.051 284 I HN 0.368 nan 8.210 nan 0.000 0.409 285 A N 1.076 124.031 122.820 0.225 0.000 1.883 285 A HA -0.202 4.123 4.320 0.010 0.000 0.217 285 A C 2.308 179.983 177.584 0.151 0.000 1.186 285 A CA 1.656 53.783 52.037 0.150 0.000 0.624 285 A CB -0.958 18.096 19.000 0.090 0.000 0.822 285 A HN 0.387 nan 8.150 nan 0.000 0.444 286 L N -1.546 119.767 121.223 0.150 0.000 2.056 286 L HA -0.161 4.185 4.340 0.010 0.000 0.207 286 L C 2.779 179.717 176.870 0.113 0.000 1.078 286 L CA 1.730 56.642 54.840 0.121 0.000 0.749 286 L CB -0.409 41.710 42.059 0.101 0.000 0.901 286 L HN 0.415 nan 8.230 nan 0.000 0.433 287 R N 0.632 121.217 120.500 0.141 0.000 2.091 287 R HA -0.062 4.283 4.340 0.010 0.000 0.238 287 R C 1.294 177.577 176.300 -0.028 0.000 1.136 287 R CA 1.075 57.170 56.100 -0.007 0.000 0.959 287 R CB -0.745 29.458 30.300 -0.161 0.000 0.856 287 R HN 0.322 nan 8.270 nan 0.000 0.437 291 K N 0.981 121.395 120.400 0.023 0.000 2.382 291 K HA 0.252 4.577 4.320 0.010 0.000 0.275 291 K C -0.435 176.162 176.600 -0.006 0.000 1.009 291 K CA 0.846 57.142 56.287 0.014 0.000 0.970 291 K CB 0.107 32.618 32.500 0.018 0.000 0.934 291 K HN 0.630 nan 8.250 nan 0.000 0.479 292 D N 1.271 121.663 120.400 -0.013 0.000 3.059 292 D HA -0.144 4.502 4.640 0.010 0.000 0.220 292 D C -0.073 176.186 176.300 -0.067 0.000 1.169 292 D CA 1.473 55.455 54.000 -0.030 0.000 0.902 292 D CB -1.270 39.517 40.800 -0.021 0.000 1.116 292 D HN 0.777 nan 8.370 nan 0.000 0.417 293 G N 0.690 109.438 108.800 -0.086 0.000 2.365 293 G HA2 0.426 4.392 3.960 0.010 0.000 0.293 293 G HA3 0.426 4.392 3.960 0.010 0.000 0.293 293 G C -0.024 174.714 174.900 -0.269 0.000 1.128 293 G CA -0.248 44.740 45.100 -0.186 0.000 0.971 293 G HN 0.020 nan 8.290 nan 0.000 0.422 294 K N 1.584 121.764 120.400 -0.366 0.000 2.464 294 K HA 0.440 4.766 4.320 0.010 0.000 0.253 294 K C -1.329 174.964 176.600 -0.511 0.000 0.933 294 K CA -0.675 55.423 56.287 -0.316 0.000 0.801 294 K CB 2.371 34.791 32.500 -0.133 0.000 1.271 294 K HN 0.365 nan 8.250 nan 0.000 0.430 295 F N 1.346 121.203 119.950 -0.156 0.000 2.404 295 F HA 0.521 5.054 4.527 0.009 0.000 0.339 295 F C 0.450 176.171 175.800 -0.131 0.000 1.105 295 F CA -0.586 57.283 58.000 -0.217 0.000 1.087 295 F CB 1.611 40.478 39.000 -0.221 0.000 1.143 295 F HN 0.481 nan 8.300 nan 0.000 0.491 296 A N 2.820 125.655 122.820 0.025 0.000 2.337 296 A HA 0.889 5.215 4.320 0.010 0.000 0.329 296 A C -0.798 176.805 177.584 0.031 0.000 1.146 296 A CA -0.620 51.427 52.037 0.018 0.000 0.800 296 A CB 1.231 20.228 19.000 -0.005 0.000 1.220 296 A HN 0.822 nan 8.150 nan 0.000 0.472 297 V N -0.252 119.675 119.914 0.020 0.000 3.160 297 V HA 0.737 4.863 4.120 0.010 0.000 0.310 297 V C -0.238 175.856 176.094 0.001 0.000 1.181 297 V CA -1.107 61.203 62.300 0.016 0.000 1.047 297 V CB 1.482 33.313 31.823 0.013 0.000 1.068 297 V HN 1.132 nan 8.190 nan 0.000 0.441 298 K N 0.582 120.979 120.400 -0.005 0.000 2.118 298 K HA 0.308 4.634 4.320 0.010 0.000 0.240 298 K C -0.343 176.248 176.600 -0.015 0.000 1.035 298 K CA -0.248 56.026 56.287 -0.021 0.000 0.899 298 K CB 0.201 32.682 32.500 -0.031 0.000 1.085 298 K HN 0.888 nan 8.250 nan 0.000 0.498 299 D N -0.492 119.896 120.400 -0.020 0.000 2.458 299 D HA 0.098 4.743 4.640 0.010 0.000 0.243 299 D C 0.878 177.172 176.300 -0.011 0.000 1.146 299 D CA 0.620 54.611 54.000 -0.014 0.000 0.877 299 D CB 0.620 41.410 40.800 -0.016 0.000 1.176 299 D HN 0.873 nan 8.370 nan 0.000 0.461 300 G N 2.466 111.262 108.800 -0.008 0.000 2.176 300 G HA2 -0.281 3.685 3.960 0.010 0.000 0.253 300 G HA3 -0.281 3.685 3.960 0.010 0.000 0.253 300 G C 0.760 175.658 174.900 -0.004 0.000 0.979 300 G CA 0.133 45.229 45.100 -0.006 0.000 0.641 300 G HN 0.545 nan 8.290 nan 0.000 0.530 301 E N -0.082 120.115 120.200 -0.004 0.000 2.472 301 E HA 0.132 4.487 4.350 0.010 0.000 0.196 301 E C 2.059 178.657 176.600 -0.003 0.000 1.033 301 E CA 0.498 56.896 56.400 -0.002 0.000 0.886 301 E CB 0.197 29.898 29.700 0.000 0.000 0.944 301 E HN 0.665 nan 8.360 nan 0.000 0.492 302 K N 1.841 122.240 120.400 -0.003 0.000 2.020 302 K HA -0.227 4.099 4.320 0.010 0.000 0.212 302 K C 1.985 178.581 176.600 -0.006 0.000 1.050 302 K CA 2.039 58.325 56.287 -0.003 0.000 0.929 302 K CB 0.029 32.529 32.500 -0.001 0.000 0.714 302 K HN 0.118 nan 8.250 nan 0.000 0.443 303 E N 0.358 120.555 120.200 -0.006 0.000 2.204 303 E HA -0.209 4.147 4.350 0.010 0.000 0.195 303 E C 1.432 178.027 176.600 -0.009 0.000 0.990 303 E CA 1.300 57.696 56.400 -0.007 0.000 0.821 303 E CB -0.009 29.687 29.700 -0.006 0.000 0.750 303 E HN 0.293 nan 8.360 nan 0.000 0.477 304 K N -0.186 120.209 120.400 -0.009 0.000 2.361 304 K HA 0.184 4.510 4.320 0.010 0.000 0.196 304 K C 1.625 178.217 176.600 -0.013 0.000 1.039 304 K CA 0.697 56.978 56.287 -0.009 0.000 1.001 304 K CB 0.519 33.016 32.500 -0.006 0.000 0.795 304 K HN 0.219 nan 8.250 nan 0.000 0.495 305 A N 0.604 123.415 122.820 -0.015 0.000 2.211 305 A HA 0.034 4.360 4.320 0.010 0.000 0.208 305 A C 1.779 179.342 177.584 -0.036 0.000 1.250 305 A CA -0.037 51.986 52.037 -0.022 0.000 0.935 305 A CB 0.111 19.102 19.000 -0.015 0.000 0.982 305 A HN 0.209 nan 8.150 nan 0.000 0.490 306 E N 0.518 120.701 120.200 -0.029 0.000 2.114 306 E HA -0.209 4.147 4.350 0.010 0.000 0.199 306 E C 1.934 178.505 176.600 -0.049 0.000 1.008 306 E CA 1.629 58.008 56.400 -0.035 0.000 0.810 306 E CB -0.400 29.289 29.700 -0.019 0.000 0.739 306 E HN 0.494 nan 8.360 nan 0.000 0.456 307 G N 0.504 109.280 108.800 -0.040 0.000 2.459 307 G HA2 -0.295 3.670 3.960 0.010 0.000 0.217 307 G HA3 -0.295 3.670 3.960 0.010 0.000 0.217 307 G C 1.667 176.532 174.900 -0.058 0.000 1.183 307 G CA 1.187 46.262 45.100 -0.043 0.000 0.776 307 G HN 0.450 nan 8.290 nan 0.000 0.552 308 A N 0.625 123.410 122.820 -0.059 0.000 1.902 308 A HA 0.057 4.383 4.320 0.010 0.000 0.217 308 A C 2.429 179.944 177.584 -0.115 0.000 1.181 308 A CA 1.315 53.310 52.037 -0.070 0.000 0.623 308 A CB -0.361 18.607 19.000 -0.054 0.000 0.818 308 A HN 0.389 nan 8.150 nan 0.000 0.443 309 I N -0.396 120.085 120.570 -0.149 0.000 2.127 309 I HA -0.317 3.859 4.170 0.010 0.000 0.241 309 I C 2.514 178.448 176.117 -0.306 0.000 1.075 309 I CA 1.808 62.939 61.300 -0.282 0.000 1.334 309 I CB -0.358 37.473 38.000 -0.281 0.000 1.040 309 I HN 0.319 nan 8.210 nan 0.000 0.405 310 K N 0.733 121.023 120.400 -0.183 0.000 2.032 310 K HA -0.160 4.165 4.320 0.010 0.000 0.209 310 K C 2.193 178.724 176.600 -0.115 0.000 1.048 310 K CA 1.666 57.874 56.287 -0.131 0.000 0.927 310 K CB -0.647 31.811 32.500 -0.071 0.000 0.712 310 K HN 0.467 nan 8.250 nan 0.000 0.441 311 G N 1.212 109.955 108.800 -0.095 0.000 2.446 311 G HA2 -0.291 3.675 3.960 0.010 0.000 0.217 311 G HA3 -0.291 3.675 3.960 0.010 0.000 0.217 311 G C 1.658 176.511 174.900 -0.078 0.000 1.168 311 G CA 1.103 46.162 45.100 -0.069 0.000 0.771 311 G HN 0.377 nan 8.290 nan 0.000 0.551 312 A N 1.160 123.912 122.820 -0.113 0.000 1.883 312 A HA 0.215 4.540 4.320 0.010 0.000 0.217 312 A C 2.832 180.350 177.584 -0.111 0.000 1.186 312 A CA 2.536 54.510 52.037 -0.106 0.000 0.624 312 A CB -0.869 18.049 19.000 -0.136 0.000 0.822 312 A HN 0.840 nan 8.150 nan 0.000 0.444 313 A N -0.511 122.191 122.820 -0.197 0.000 1.898 313 A HA -0.119 4.207 4.320 0.010 0.000 0.216 313 A C 1.937 179.497 177.584 -0.040 0.000 1.181 313 A CA 1.640 53.604 52.037 -0.122 0.000 0.620 313 A CB -0.496 18.388 19.000 -0.194 0.000 0.819 313 A HN 0.619 nan 8.150 nan 0.000 0.442 314 E N -0.199 119.968 120.200 -0.055 0.000 2.047 314 E HA -0.105 4.250 4.350 0.010 0.000 0.191 314 E C 2.347 178.927 176.600 -0.033 0.000 0.987 314 E CA 1.336 57.712 56.400 -0.042 0.000 0.799 314 E CB -0.133 29.545 29.700 -0.037 0.000 0.752 314 E HN 0.549 nan 8.360 nan 0.000 0.449 315 S N 0.604 116.293 115.700 -0.019 0.000 2.368 315 S HA -0.194 4.281 4.470 0.010 0.000 0.225 315 S C 2.104 176.699 174.600 -0.009 0.000 1.030 315 S CA 0.996 59.197 58.200 0.001 0.000 0.999 315 S CB -0.254 62.949 63.200 0.005 0.000 0.844 315 S HN 0.395 nan 8.310 nan 0.000 0.459 316 A N 1.052 123.868 122.820 -0.007 0.000 1.908 316 A HA -0.074 4.252 4.320 0.010 0.000 0.218 316 A C 2.331 179.909 177.584 -0.010 0.000 1.181 316 A CA 1.661 53.703 52.037 0.008 0.000 0.627 316 A CB -0.860 18.163 19.000 0.039 0.000 0.818 316 A HN 0.361 nan 8.150 nan 0.000 0.445 317 V N -0.212 119.686 119.914 -0.027 0.000 2.358 317 V HA -0.224 3.902 4.120 0.010 0.000 0.246 317 V C 2.594 178.604 176.094 -0.141 0.000 1.047 317 V CA 2.079 64.339 62.300 -0.068 0.000 1.035 317 V CB -0.810 30.972 31.823 -0.069 0.000 0.658 317 V HN 0.509 nan 8.190 nan 0.000 0.452 318 R N 0.067 120.483 120.500 -0.140 0.000 2.096 318 R HA -0.136 4.210 4.340 0.010 0.000 0.235 318 R C 2.417 178.624 176.300 -0.155 0.000 1.127 318 R CA 1.300 57.280 56.100 -0.199 0.000 0.968 318 R CB -0.283 29.916 30.300 -0.168 0.000 0.861 318 R HN 0.499 nan 8.270 nan 0.000 0.440 319 K N 0.133 120.486 120.400 -0.079 0.000 2.057 319 K HA -0.090 4.236 4.320 0.010 0.000 0.207 319 K C 2.070 178.635 176.600 -0.058 0.000 1.049 319 K CA 1.326 57.584 56.287 -0.047 0.000 0.931 319 K CB -0.018 32.474 32.500 -0.014 0.000 0.714 319 K HN 0.015 nan 8.250 nan 0.000 0.440 320 V N 1.807 121.682 119.914 -0.066 0.000 2.323 320 V HA -0.192 3.933 4.120 0.010 0.000 0.244 320 V C 2.168 178.200 176.094 -0.103 0.000 1.041 320 V CA 1.470 63.739 62.300 -0.052 0.000 1.025 320 V CB -0.385 31.424 31.823 -0.023 0.000 0.656 320 V HN 0.263 nan 8.190 nan 0.000 0.451 321 L N 0.469 121.552 121.223 -0.234 0.000 2.217 321 L HA 0.011 4.357 4.340 0.010 0.000 0.211 321 L C 2.536 179.224 176.870 -0.303 0.000 1.107 321 L CA 1.325 55.890 54.840 -0.457 0.000 0.783 321 L CB -0.964 40.556 42.059 -0.899 0.000 0.919 321 L HN 0.471 nan 8.230 nan 0.000 0.442 322 G N -0.282 108.399 108.800 -0.199 0.000 2.403 322 G HA2 -0.142 3.824 3.960 0.010 0.000 0.216 322 G HA3 -0.142 3.824 3.960 0.010 0.000 0.216 322 G C 1.782 176.663 174.900 -0.032 0.000 1.154 322 G CA 0.685 45.721 45.100 -0.107 0.000 0.784 322 G HN 0.420 nan 8.290 nan 0.000 0.538 323 A N 0.657 123.462 122.820 -0.026 0.000 1.969 323 A HA 0.143 4.469 4.320 0.010 0.000 0.218 323 A C 2.346 179.952 177.584 0.036 0.000 1.169 323 A CA 0.940 52.982 52.037 0.008 0.000 0.635 323 A CB -0.273 18.731 19.000 0.007 0.000 0.810 323 A HN 0.368 nan 8.150 nan 0.000 0.445 324 I N -0.629 119.971 120.570 0.050 0.000 2.252 324 I HA -0.191 3.985 4.170 0.010 0.000 0.245 324 I C 2.508 178.713 176.117 0.147 0.000 1.102 324 I CA 1.620 62.990 61.300 0.117 0.000 1.385 324 I CB -0.598 37.515 38.000 0.188 0.000 1.064 324 I HN 0.222 nan 8.210 nan 0.000 0.414 325 T N 0.511 115.160 114.554 0.159 0.000 2.746 325 T HA -0.127 4.229 4.350 0.010 0.000 0.267 325 T C 1.903 176.656 174.700 0.088 0.000 1.039 325 T CA 1.544 63.741 62.100 0.162 0.000 1.142 325 T CB -0.641 68.326 68.868 0.165 0.000 0.866 325 T HN 0.582 nan 8.240 nan 0.000 0.444 326 G N 0.935 109.773 108.800 0.063 0.000 2.408 326 G HA2 -0.110 3.856 3.960 0.010 0.000 0.217 326 G HA3 -0.110 3.856 3.960 0.010 0.000 0.217 326 G C 1.498 176.424 174.900 0.044 0.000 1.150 326 G CA 0.487 45.614 45.100 0.045 0.000 0.776 326 G HN 0.374 nan 8.290 nan 0.000 0.542 327 L N 0.685 121.939 121.223 0.052 0.000 2.044 327 L HA 0.184 4.530 4.340 0.010 0.000 0.205 327 L C 2.741 179.639 176.870 0.048 0.000 1.075 327 L CA 1.198 56.066 54.840 0.047 0.000 0.747 327 L CB -0.383 41.707 42.059 0.052 0.000 0.903 327 L HN 0.221 nan 8.230 nan 0.000 0.435 328 I N -0.784 119.823 120.570 0.062 0.000 2.208 328 I HA -0.249 3.927 4.170 0.010 0.000 0.245 328 I C 2.441 178.579 176.117 0.036 0.000 1.097 328 I CA 1.303 62.634 61.300 0.052 0.000 1.363 328 I CB -1.138 36.899 38.000 0.063 0.000 1.051 328 I HN 0.420 nan 8.210 nan 0.000 0.413 329 G N 0.738 109.561 108.800 0.039 0.000 2.459 329 G HA2 -0.266 3.699 3.960 0.010 0.000 0.217 329 G HA3 -0.266 3.699 3.960 0.010 0.000 0.217 329 G C 1.275 176.189 174.900 0.024 0.000 1.183 329 G CA 1.077 46.194 45.100 0.029 0.000 0.776 329 G HN 0.282 nan 8.290 nan 0.000 0.552 330 D N 1.106 121.521 120.400 0.026 0.000 2.087 330 D HA -0.113 4.533 4.640 0.010 0.000 0.192 330 D C 2.899 179.210 176.300 0.018 0.000 0.993 330 D CA 1.495 55.507 54.000 0.021 0.000 0.828 330 D CB -0.742 40.071 40.800 0.021 0.000 0.968 330 D HN 0.283 nan 8.370 nan 0.000 0.448 331 A N 0.946 123.779 122.820 0.020 0.000 1.884 331 A HA -0.219 4.107 4.320 0.010 0.000 0.219 331 A C 2.566 180.158 177.584 0.014 0.000 1.197 331 A CA 3.061 55.109 52.037 0.017 0.000 0.637 331 A CB -1.093 17.919 19.000 0.020 0.000 0.827 331 A HN 0.256 nan 8.150 nan 0.000 0.450 332 V N -2.805 117.117 119.914 0.014 0.000 2.453 332 V HA -0.131 3.994 4.120 0.010 0.000 0.247 332 V C 2.168 178.267 176.094 0.008 0.000 1.048 332 V CA 2.448 64.753 62.300 0.009 0.000 1.049 332 V CB -1.166 30.661 31.823 0.007 0.000 0.672 332 V HN 0.370 nan 8.190 nan 0.000 0.457 333 S N 0.665 116.371 115.700 0.010 0.000 2.383 333 S HA -0.207 4.269 4.470 0.010 0.000 0.229 333 S C 2.177 176.782 174.600 0.008 0.000 1.030 333 S CA 1.978 60.183 58.200 0.009 0.000 1.002 333 S CB -0.529 62.678 63.200 0.011 0.000 0.829 333 S HN 0.758 nan 8.310 nan 0.000 0.467 334 S N 0.737 116.443 115.700 0.009 0.000 2.387 334 S HA 0.004 4.479 4.470 0.010 0.000 0.226 334 S C 2.016 176.620 174.600 0.007 0.000 1.026 334 S CA 1.261 59.466 58.200 0.008 0.000 0.972 334 S CB -0.625 62.581 63.200 0.009 0.000 0.814 334 S HN 0.591 nan 8.310 nan 0.000 0.477 335 G N 1.394 110.198 108.800 0.007 0.000 2.402 335 G HA2 -0.049 3.917 3.960 0.010 0.000 0.216 335 G HA3 -0.049 3.917 3.960 0.010 0.000 0.216 335 G C 1.360 176.262 174.900 0.004 0.000 1.162 335 G CA 0.638 45.741 45.100 0.005 0.000 0.777 335 G HN 0.512 nan 8.290 nan 0.000 0.539 336 L N 0.677 121.903 121.223 0.004 0.000 2.217 336 L HA 0.001 4.347 4.340 0.010 0.000 0.211 336 L C 3.014 179.886 176.870 0.003 0.000 1.107 336 L CA 1.225 56.066 54.840 0.003 0.000 0.783 336 L CB -0.256 41.804 42.059 0.003 0.000 0.919 336 L HN 0.279 nan 8.230 nan 0.000 0.442 337 R N 1.910 122.413 120.500 0.004 0.000 2.066 337 R HA -0.178 4.168 4.340 0.010 0.000 0.232 337 R C 2.038 178.340 176.300 0.004 0.000 1.131 337 R CA 1.748 57.850 56.100 0.004 0.000 0.955 337 R CB -0.819 29.484 30.300 0.005 0.000 0.851 337 R HN 0.354 nan 8.270 nan 0.000 0.432 338 K N 0.559 120.961 120.400 0.004 0.000 2.362 338 K HA 0.006 4.331 4.320 0.010 0.000 0.200 338 K C 1.412 178.013 176.600 0.002 0.000 1.046 338 K CA 1.282 57.571 56.287 0.003 0.000 0.952 338 K CB 0.048 32.550 32.500 0.003 0.000 0.753 338 K HN 0.143 nan 8.250 nan 0.000 0.466 339 V N 1.423 121.338 119.914 0.002 0.000 2.426 339 V HA -0.021 4.105 4.120 0.010 0.000 0.242 339 V C 2.553 178.648 176.094 0.001 0.000 1.036 339 V CA 1.745 64.046 62.300 0.002 0.000 1.044 339 V CB -0.392 31.432 31.823 0.001 0.000 0.688 339 V HN 0.596 nan 8.190 nan 0.000 0.462 340 G N -0.148 108.653 108.800 0.002 0.000 2.442 340 G HA2 -0.268 3.697 3.960 0.010 0.000 0.219 340 G HA3 -0.268 3.697 3.960 0.010 0.000 0.219 340 G C 1.193 176.094 174.900 0.002 0.000 1.141 340 G CA 1.203 46.304 45.100 0.002 0.000 0.763 340 G HN 0.484 nan 8.290 nan 0.000 0.554 341 D N 0.506 120.908 120.400 0.002 0.000 2.097 341 D HA -0.033 4.613 4.640 0.010 0.000 0.197 341 D C 2.922 179.223 176.300 0.002 0.000 0.984 341 D CA 1.114 55.116 54.000 0.002 0.000 0.826 341 D CB -0.430 40.371 40.800 0.002 0.000 0.973 341 D HN 0.212 nan 8.370 nan 0.000 0.460 342 S N 0.097 115.798 115.700 0.002 0.000 2.359 342 S HA -0.156 4.320 4.470 0.010 0.000 0.222 342 S C 2.338 176.938 174.600 0.001 0.000 1.038 342 S CA 1.039 59.239 58.200 0.001 0.000 1.051 342 S CB -0.511 62.690 63.200 0.001 0.000 0.944 342 S HN 0.073 nan 8.310 nan 0.000 0.433 343 V N 1.735 121.650 119.914 0.001 0.000 2.380 343 V HA -0.242 3.883 4.120 0.010 0.000 0.251 343 V C 2.362 178.456 176.094 0.001 0.000 1.063 343 V CA 1.939 64.240 62.300 0.001 0.000 1.055 343 V CB -0.544 31.279 31.823 0.000 0.000 0.657 343 V HN 0.410 nan 8.190 nan 0.000 0.455 344 K N -0.124 120.277 120.400 0.001 0.000 2.103 344 K HA -0.062 4.264 4.320 0.010 0.000 0.204 344 K C 2.158 178.759 176.600 0.001 0.000 1.052 344 K CA 1.158 57.445 56.287 0.001 0.000 0.945 344 K CB -0.329 32.172 32.500 0.001 0.000 0.722 344 K HN 0.451 nan 8.250 nan 0.000 0.443 345 A N 0.931 123.752 122.820 0.001 0.000 2.131 345 A HA -0.144 4.182 4.320 0.010 0.000 0.220 345 A C 2.136 179.721 177.584 0.001 0.000 1.158 345 A CA 1.666 53.703 52.037 0.001 0.000 0.665 345 A CB -0.644 18.357 19.000 0.001 0.000 0.795 345 A HN 0.448 nan 8.150 nan 0.000 0.460 346 A N 0.644 123.465 122.820 0.001 0.000 1.883 346 A HA 0.010 4.336 4.320 0.010 0.000 0.217 346 A C 1.929 179.513 177.584 0.001 0.000 1.186 346 A CA 1.499 53.536 52.037 0.001 0.000 0.624 346 A CB -1.363 17.637 19.000 0.000 0.000 0.822 346 A HN 1.105 nan 8.150 nan 0.000 0.444 347 S N 0.000 115.700 115.700 0.001 0.000 2.498 347 S HA 0.000 4.476 4.470 0.010 0.000 0.327 347 S CA 0.000 58.200 58.200 0.001 0.000 1.107 347 S CB 0.000 63.200 63.200 0.001 0.000 0.593 347 S HN 0.000 nan 8.310 nan 0.000 0.517