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 3kqy_1_A DATA FIRST_RESID 24 DATA SEQUENCE ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ TFATGEVSGR DATA SEQUENCE TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW LQEEPGAFNW DATA SEQUENCE SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ PLGAGSPAPL DATA SEQUENCE PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL IGALEESWYL DATA SEQUENCE AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ TGVDDVKGVF DATA SEQUENCE FAWAQKV 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.718 177.584 0.224 0.000 1.274 24 A CA 0.000 52.157 52.037 0.201 0.000 0.836 24 A CB 0.000 19.062 19.000 0.104 0.000 0.831 25 S N 1.410 117.201 115.700 0.152 0.000 2.462 25 S HA -0.015 4.456 4.470 0.001 0.000 0.243 25 S C 1.970 176.646 174.600 0.127 0.000 1.003 25 S CA 1.531 59.820 58.200 0.148 0.000 0.970 25 S CB -0.366 62.893 63.200 0.098 0.000 0.762 25 S HN 1.177 nan 8.310 nan 0.000 0.510 26 A N 0.375 123.241 122.820 0.078 0.000 1.972 26 A HA -0.093 4.228 4.320 0.001 0.000 0.219 26 A C 1.667 179.257 177.584 0.009 0.000 1.169 26 A CA 1.106 53.138 52.037 -0.009 0.000 0.635 26 A CB -0.850 18.081 19.000 -0.115 0.000 0.810 26 A HN 0.584 nan 8.150 nan 0.000 0.446 27 Y N 0.032 120.407 120.300 0.126 0.000 2.639 27 Y HA -0.124 4.426 4.550 0.001 0.000 0.297 27 Y C 2.277 178.298 175.900 0.203 0.000 1.151 27 Y CA 1.004 59.208 58.100 0.174 0.000 1.335 27 Y CB 0.182 38.717 38.460 0.125 0.000 0.994 27 Y HN 0.330 nan 8.280 nan 0.000 0.548 28 Q N -0.303 119.662 119.800 0.275 0.000 2.451 28 Q HA 0.009 4.350 4.340 0.001 0.000 0.206 28 Q C 1.492 177.592 176.000 0.166 0.000 0.947 28 Q CA 0.784 56.710 55.803 0.205 0.000 0.937 28 Q CB 0.088 28.918 28.738 0.153 0.000 1.025 28 Q HN 0.537 nan 8.270 nan 0.000 0.511 29 R N -0.982 119.612 120.500 0.157 0.000 2.334 29 R HA 0.141 4.482 4.340 0.001 0.000 0.212 29 R C 0.119 176.506 176.300 0.146 0.000 0.897 29 R CA -0.415 55.752 56.100 0.111 0.000 1.056 29 R CB 0.266 30.595 30.300 0.047 0.000 1.046 29 R HN 0.028 nan 8.270 nan 0.000 0.513 30 F N 3.458 123.447 119.950 0.064 0.000 2.569 30 F HA -0.094 4.434 4.527 0.001 0.000 0.395 30 F C 0.029 175.889 175.800 0.101 0.000 1.028 30 F CA 0.502 58.556 58.000 0.090 0.000 1.158 30 F CB 0.331 39.449 39.000 0.198 0.000 1.023 30 F HN -0.043 nan 8.300 nan 0.000 0.547 31 E N 8.573 128.646 120.200 -0.213 0.000 2.046 31 E HA 0.132 4.482 4.350 0.001 0.000 0.279 31 E C -1.886 174.613 176.600 -0.168 0.000 0.989 31 E CA -1.719 54.627 56.400 -0.089 0.000 0.798 31 E CB 1.050 30.716 29.700 -0.057 0.000 1.086 31 E HN 0.463 nan 8.360 nan 0.000 0.399 32 P HA -0.206 nan 4.420 nan 0.000 0.215 32 P C 1.179 178.554 177.300 0.125 0.000 1.157 32 P CA 1.038 64.271 63.100 0.222 0.000 0.874 32 P CB 0.293 32.159 31.700 0.277 0.000 0.790 33 R N -0.370 120.178 120.500 0.080 0.000 2.081 33 R HA -0.030 4.311 4.340 0.001 0.000 0.235 33 R C 2.230 178.543 176.300 0.021 0.000 1.131 33 R CA 1.771 57.904 56.100 0.055 0.000 0.960 33 R CB -1.844 28.497 30.300 0.069 0.000 0.856 33 R HN 0.184 nan 8.270 nan 0.000 0.436 34 A N 0.117 122.936 122.820 -0.001 0.000 1.969 34 A HA -0.179 4.141 4.320 0.001 0.000 0.218 34 A C 2.071 179.646 177.584 -0.015 0.000 1.169 34 A CA 1.044 53.070 52.037 -0.018 0.000 0.635 34 A CB -0.621 18.357 19.000 -0.038 0.000 0.810 34 A HN 0.395 nan 8.150 nan 0.000 0.445 35 Y N 0.552 120.756 120.300 -0.159 0.000 2.163 35 Y HA -0.128 4.423 4.550 0.001 0.000 0.288 35 Y C 1.909 177.798 175.900 -0.019 0.000 1.136 35 Y CA 1.704 59.742 58.100 -0.102 0.000 1.147 35 Y CB -0.385 37.994 38.460 -0.135 0.000 0.987 35 Y HN 0.209 nan 8.280 nan 0.000 0.509 36 L N 0.176 121.342 121.223 -0.094 0.000 1.990 36 L HA -0.296 4.045 4.340 0.001 0.000 0.213 36 L C 2.783 179.525 176.870 -0.212 0.000 1.072 36 L CA 2.092 56.759 54.840 -0.289 0.000 0.755 36 L CB -0.709 40.988 42.059 -0.602 0.000 0.889 36 L HN 0.161 nan 8.230 nan 0.000 0.432 37 R N 0.222 120.662 120.500 -0.101 0.000 2.103 37 R HA -0.208 4.132 4.340 0.001 0.000 0.242 37 R C 2.061 178.302 176.300 -0.099 0.000 1.142 37 R CA 2.049 58.128 56.100 -0.035 0.000 0.960 37 R CB -0.179 30.118 30.300 -0.005 0.000 0.858 37 R HN 0.418 nan 8.270 nan 0.000 0.439 38 N N 0.144 118.749 118.700 -0.158 0.000 2.270 38 N HA -0.084 4.656 4.740 0.001 0.000 0.181 38 N C 0.745 176.065 175.510 -0.318 0.000 1.016 38 N CA 1.101 54.040 53.050 -0.185 0.000 0.870 38 N CB -0.077 38.327 38.487 -0.139 0.000 0.979 38 N HN 0.377 nan 8.380 nan 0.000 0.431 39 N N -1.162 117.226 118.700 -0.521 0.000 2.257 39 N HA 0.087 4.828 4.740 0.001 0.000 0.200 39 N C 0.041 174.928 175.510 -1.038 0.000 1.163 39 N CA 0.210 52.734 53.050 -0.878 0.000 0.891 39 N CB 0.553 38.251 38.487 -1.315 0.000 1.067 39 N HN 0.275 nan 8.380 nan 0.000 0.497 40 Y N 0.245 120.404 120.300 -0.235 0.000 2.675 40 Y HA 0.531 5.081 4.550 0.001 0.000 0.248 40 Y C 0.494 176.443 175.900 0.082 0.000 1.161 40 Y CA -0.571 57.480 58.100 -0.082 0.000 1.203 40 Y CB 0.843 39.147 38.460 -0.261 0.000 1.262 40 Y HN -0.097 nan 8.280 nan 0.000 0.544 41 A N 0.469 123.344 122.820 0.092 0.000 2.322 41 A HA 0.742 5.063 4.320 0.001 0.000 0.327 41 A C -2.715 174.872 177.584 0.005 0.000 1.134 41 A CA -2.083 50.003 52.037 0.082 0.000 0.831 41 A CB 0.590 19.631 19.000 0.067 0.000 1.288 41 A HN -0.125 nan 8.150 nan 0.000 0.472 42 P HA 0.059 nan 4.420 nan 0.000 0.266 42 P C -1.675 175.607 177.300 -0.029 0.000 1.193 42 P CA -0.508 62.578 63.100 -0.023 0.000 0.770 42 P CB 0.216 31.902 31.700 -0.023 0.000 0.836 43 P HA 0.026 nan 4.420 nan 0.000 0.221 43 P C 1.152 178.434 177.300 -0.030 0.000 1.155 43 P CA 1.197 64.291 63.100 -0.009 0.000 0.812 43 P CB 0.299 32.018 31.700 0.032 0.000 0.801 44 R N -0.099 120.356 120.500 -0.075 0.000 2.152 44 R HA -0.016 4.325 4.340 0.001 0.000 0.232 44 R C 2.390 178.639 176.300 -0.084 0.000 1.117 44 R CA 1.449 57.479 56.100 -0.116 0.000 0.981 44 R CB -0.870 29.299 30.300 -0.219 0.000 0.870 44 R HN 0.248 nan 8.270 nan 0.000 0.451 45 G N 0.313 109.089 108.800 -0.040 0.000 2.985 45 G HA2 -0.134 3.827 3.960 0.001 0.000 0.209 45 G HA3 -0.134 3.827 3.960 0.001 0.000 0.209 45 G C -0.220 174.630 174.900 -0.084 0.000 1.165 45 G CA -0.293 44.833 45.100 0.043 0.000 0.776 45 G HN 0.149 nan 8.290 nan 0.000 0.541 46 D N 0.716 121.061 120.400 -0.092 0.000 2.338 46 D HA 0.168 4.808 4.640 0.001 0.000 0.255 46 D C 1.417 177.596 176.300 -0.201 0.000 1.237 46 D CA -0.199 53.727 54.000 -0.123 0.000 0.883 46 D CB 0.537 41.297 40.800 -0.067 0.000 1.087 46 D HN 0.059 nan 8.370 nan 0.000 0.485 47 L N 3.119 124.140 121.223 -0.336 0.000 2.592 47 L HA 0.082 4.422 4.340 0.001 0.000 0.227 47 L C 1.973 178.592 176.870 -0.419 0.000 1.127 47 L CA -0.356 54.145 54.840 -0.566 0.000 0.884 47 L CB -0.153 41.244 42.059 -1.103 0.000 1.065 47 L HN 0.506 nan 8.230 nan 0.000 0.457 48 C N -0.145 119.067 119.300 -0.147 0.000 2.436 48 C HA -0.115 4.345 4.460 0.001 0.000 0.277 48 C C 1.635 176.633 174.990 0.014 0.000 1.241 48 C CA 0.263 59.284 59.018 0.005 0.000 1.721 48 C CB -0.909 26.836 27.740 0.009 0.000 2.043 48 C HN 0.524 nan 8.230 nan 0.000 0.472 49 N N 1.240 119.932 118.700 -0.013 0.000 2.452 49 N HA 0.052 4.793 4.740 0.001 0.000 0.266 49 N C -1.763 173.762 175.510 0.026 0.000 1.209 49 N CA -1.062 51.997 53.050 0.015 0.000 0.929 49 N CB 1.136 39.636 38.487 0.022 0.000 1.063 49 N HN 0.216 nan 8.380 nan 0.000 0.472 50 P HA 0.031 nan 4.420 nan 0.000 0.225 50 P C 0.337 177.699 177.300 0.102 0.000 1.156 50 P CA 0.744 63.886 63.100 0.071 0.000 0.787 50 P CB 0.380 32.127 31.700 0.079 0.000 0.802 51 N N -0.373 118.398 118.700 0.119 0.000 2.461 51 N HA 0.031 4.772 4.740 0.001 0.000 0.188 51 N C 1.165 176.815 175.510 0.232 0.000 1.134 51 N CA 0.391 53.552 53.050 0.184 0.000 0.878 51 N CB -0.298 38.283 38.487 0.157 0.000 0.972 51 N HN 0.128 nan 8.380 nan 0.000 0.456 52 G N -0.354 108.526 108.800 0.133 0.000 2.616 52 G HA2 0.200 4.161 3.960 0.001 0.000 0.268 52 G HA3 0.200 4.161 3.960 0.001 0.000 0.268 52 G C 1.094 175.924 174.900 -0.116 0.000 1.213 52 G CA -0.483 44.664 45.100 0.078 0.000 0.926 52 G HN 0.064 nan 8.290 nan 0.000 0.523 53 V N 1.063 120.816 119.914 -0.268 0.000 2.488 53 V HA 0.053 4.173 4.120 0.001 0.000 0.246 53 V C 2.601 178.584 176.094 -0.185 0.000 1.046 53 V CA 2.722 64.665 62.300 -0.594 0.000 1.053 53 V CB -0.775 30.787 31.823 -0.435 0.000 0.679 53 V HN 0.830 nan 8.190 nan 0.000 0.458 54 G N 0.462 109.201 108.800 -0.102 0.000 2.514 54 G HA2 -0.204 3.757 3.960 0.001 0.000 0.217 54 G HA3 -0.204 3.757 3.960 0.001 0.000 0.217 54 G C -0.166 174.721 174.900 -0.021 0.000 1.198 54 G CA 1.258 46.347 45.100 -0.018 0.000 0.780 54 G HN 0.538 nan 8.290 nan 0.000 0.565 55 P HA -0.132 nan 4.420 nan 0.000 0.215 55 P C 1.355 178.663 177.300 0.014 0.000 1.153 55 P CA 1.131 64.206 63.100 -0.041 0.000 0.853 55 P CB -0.141 31.536 31.700 -0.038 0.000 0.788 56 W N 1.508 122.703 121.300 -0.175 0.000 2.318 56 W HA -0.199 4.461 4.660 0.001 0.000 0.313 56 W C 2.063 178.495 176.519 -0.145 0.000 1.221 56 W CA 1.880 59.117 57.345 -0.180 0.000 1.266 56 W CB -0.497 28.739 29.460 -0.374 0.000 1.150 56 W HN -0.184 nan 8.180 nan 0.000 0.496 57 K N -0.084 120.377 120.400 0.102 0.000 2.002 57 K HA -0.203 4.118 4.320 0.001 0.000 0.209 57 K C 2.026 178.554 176.600 -0.119 0.000 1.048 57 K CA 2.019 58.306 56.287 -0.000 0.000 0.930 57 K CB -0.901 31.757 32.500 0.264 0.000 0.714 57 K HN 0.265 nan 8.250 nan 0.000 0.438 58 L N 0.555 121.783 121.223 0.008 0.000 2.127 58 L HA -0.203 4.137 4.340 0.001 0.000 0.211 58 L C 2.694 179.504 176.870 -0.101 0.000 1.089 58 L CA 1.181 56.040 54.840 0.032 0.000 0.757 58 L CB -0.380 41.741 42.059 0.103 0.000 0.899 58 L HN 0.202 nan 8.230 nan 0.000 0.434 59 R N -0.744 119.632 120.500 -0.206 0.000 2.075 59 R HA -0.136 4.205 4.340 0.001 0.000 0.232 59 R C 2.467 178.498 176.300 -0.449 0.000 1.126 59 R CA 1.655 57.594 56.100 -0.268 0.000 0.963 59 R CB -0.294 29.846 30.300 -0.267 0.000 0.858 59 R HN 0.405 nan 8.270 nan 0.000 0.435 60 C N 0.438 119.278 119.300 -0.766 0.000 2.432 60 C HA -0.064 4.396 4.460 0.001 0.000 0.277 60 C C 2.550 176.970 174.990 -0.949 0.000 1.249 60 C CA 0.494 58.792 59.018 -1.200 0.000 1.725 60 C CB -0.916 25.593 27.740 -2.052 0.000 2.028 60 C HN 0.474 nan 8.230 nan 0.000 0.477 61 L N 1.207 122.113 121.223 -0.527 0.000 1.970 61 L HA -0.202 4.139 4.340 0.001 0.000 0.212 61 L C 2.943 179.820 176.870 0.011 0.000 1.071 61 L CA 1.902 56.684 54.840 -0.096 0.000 0.751 61 L CB -0.993 41.124 42.059 0.097 0.000 0.889 61 L HN 0.347 nan 8.230 nan 0.000 0.432 62 A N -0.420 122.385 122.820 -0.025 0.000 1.865 62 A HA -0.289 4.031 4.320 0.001 0.000 0.217 62 A C 2.199 179.760 177.584 -0.039 0.000 1.191 62 A CA 1.963 54.014 52.037 0.024 0.000 0.623 62 A CB -0.684 18.312 19.000 -0.006 0.000 0.826 62 A HN 0.525 nan 8.150 nan 0.000 0.444 63 Q N -0.961 118.750 119.800 -0.147 0.000 2.135 63 Q HA -0.132 4.209 4.340 0.001 0.000 0.204 63 Q C 2.209 178.081 176.000 -0.212 0.000 0.981 63 Q CA 1.915 57.626 55.803 -0.153 0.000 0.856 63 Q CB -0.450 28.180 28.738 -0.180 0.000 0.902 63 Q HN 0.719 nan 8.270 nan 0.000 0.425 64 T N 0.641 114.989 114.554 -0.344 0.000 2.643 64 T HA -0.129 4.222 4.350 0.001 0.000 0.264 64 T C 1.452 175.737 174.700 -0.692 0.000 1.045 64 T CA 1.284 63.005 62.100 -0.631 0.000 1.155 64 T CB -0.444 67.955 68.868 -0.781 0.000 0.863 64 T HN 0.201 nan 8.240 nan 0.000 0.420 65 F N 1.699 121.392 119.950 -0.428 0.000 2.216 65 F HA 0.000 4.528 4.527 0.001 0.000 0.300 65 F C 2.694 178.286 175.800 -0.346 0.000 1.085 65 F CA 0.683 58.373 58.000 -0.516 0.000 1.326 65 F CB -0.572 38.099 39.000 -0.548 0.000 1.027 65 F HN 0.129 nan 8.300 nan 0.000 0.497 66 A N 0.044 122.853 122.820 -0.018 0.000 2.070 66 A HA -0.209 4.112 4.320 0.001 0.000 0.220 66 A C 2.229 179.809 177.584 -0.007 0.000 1.159 66 A CA 1.958 54.013 52.037 0.029 0.000 0.656 66 A CB -1.412 17.598 19.000 0.016 0.000 0.800 66 A HN 0.444 nan 8.150 nan 0.000 0.453 67 T N -3.725 110.777 114.554 -0.087 0.000 2.929 67 T HA 0.230 4.581 4.350 0.001 0.000 0.271 67 T C 1.639 176.330 174.700 -0.014 0.000 1.085 67 T CA 1.334 63.406 62.100 -0.047 0.000 1.125 67 T CB -0.611 68.217 68.868 -0.067 0.000 0.874 67 T HN 1.737 nan 8.240 nan 0.000 0.494 68 G N 1.182 109.961 108.800 -0.036 0.000 2.168 68 G HA2 -0.287 3.674 3.960 0.001 0.000 0.263 68 G HA3 -0.287 3.674 3.960 0.001 0.000 0.263 68 G C 0.576 175.475 174.900 -0.000 0.000 0.977 68 G CA 0.497 45.609 45.100 0.021 0.000 0.659 68 G HN 0.626 nan 8.290 nan 0.000 0.533 69 E N -0.952 119.219 120.200 -0.048 0.000 2.452 69 E HA 0.235 4.586 4.350 0.001 0.000 0.197 69 E C 0.525 177.033 176.600 -0.153 0.000 1.022 69 E CA 0.325 56.731 56.400 0.010 0.000 0.890 69 E CB 0.778 30.590 29.700 0.187 0.000 0.918 69 E HN 0.339 nan 8.360 nan 0.000 0.496 70 V N 2.541 122.277 119.914 -0.296 0.000 2.240 70 V HA 0.169 4.289 4.120 0.001 0.000 0.265 70 V C -0.282 175.843 176.094 0.052 0.000 1.073 70 V CA -0.371 61.747 62.300 -0.304 0.000 0.857 70 V CB 0.333 31.813 31.823 -0.572 0.000 1.114 70 V HN 0.118 nan 8.190 nan 0.000 0.469 71 S N 2.127 117.886 115.700 0.098 0.000 2.627 71 S HA 1.036 5.507 4.470 0.001 0.000 0.283 71 S C -0.181 174.378 174.600 -0.067 0.000 1.127 71 S CA -0.207 57.903 58.200 -0.152 0.000 0.863 71 S CB 2.745 65.897 63.200 -0.079 0.000 1.121 71 S HN 1.209 nan 8.310 nan 0.000 0.479 72 G N 0.348 108.921 108.800 -0.377 0.000 2.351 72 G HA2 0.313 4.274 3.960 0.001 0.000 0.279 72 G HA3 0.313 4.274 3.960 0.001 0.000 0.279 72 G C -0.390 174.496 174.900 -0.022 0.000 1.297 72 G CA -0.304 44.802 45.100 0.010 0.000 0.886 72 G HN 0.750 nan 8.290 nan 0.000 0.493 73 R N -0.830 119.794 120.500 0.206 0.000 2.195 73 R HA 0.310 4.651 4.340 0.001 0.000 0.197 73 R C 0.949 177.437 176.300 0.314 0.000 0.990 73 R CA 1.572 57.782 56.100 0.183 0.000 1.048 73 R CB 0.220 30.584 30.300 0.106 0.000 0.997 73 R HN 0.821 nan 8.270 nan 0.000 0.502 74 T N -1.435 113.334 114.554 0.359 0.000 2.893 74 T HA 0.577 4.928 4.350 0.001 0.000 0.291 74 T C -0.811 173.916 174.700 0.045 0.000 1.028 74 T CA -0.794 61.425 62.100 0.199 0.000 0.995 74 T CB 2.088 71.016 68.868 0.100 0.000 1.051 74 T HN 0.099 nan 8.240 nan 0.000 0.470 75 L N 2.397 123.555 121.223 -0.109 0.000 2.466 75 L HA 0.776 5.116 4.340 0.001 0.000 0.258 75 L C -1.933 174.836 176.870 -0.168 0.000 0.973 75 L CA -1.213 53.439 54.840 -0.314 0.000 0.826 75 L CB 1.816 43.455 42.059 -0.700 0.000 1.372 75 L HN 0.822 nan 8.230 nan 0.000 0.409 76 I N 2.569 123.049 120.570 -0.150 0.000 2.465 76 I HA 0.347 4.517 4.170 0.001 0.000 0.291 76 I C -1.257 174.793 176.117 -0.111 0.000 1.014 76 I CA -0.516 60.722 61.300 -0.102 0.000 1.093 76 I CB 1.973 39.932 38.000 -0.068 0.000 1.267 76 I HN 0.516 nan 8.210 nan 0.000 0.431 77 D N 6.823 127.158 120.400 -0.107 0.000 2.317 77 D HA 0.332 4.973 4.640 0.001 0.000 0.234 77 D C -0.591 175.649 176.300 -0.100 0.000 1.112 77 D CA -0.328 53.601 54.000 -0.117 0.000 0.840 77 D CB 0.900 41.615 40.800 -0.141 0.000 1.078 77 D HN 0.128 nan 8.370 nan 0.000 0.486 78 I N 3.585 124.097 120.570 -0.096 0.000 2.337 78 I HA 0.307 4.478 4.170 0.001 0.000 0.291 78 I C 1.407 177.468 176.117 -0.094 0.000 1.046 78 I CA -0.362 60.884 61.300 -0.089 0.000 1.324 78 I CB 0.196 38.144 38.000 -0.086 0.000 1.409 78 I HN 0.764 nan 8.210 nan 0.000 0.494 79 G N 4.654 113.398 108.800 -0.095 0.000 2.324 79 G HA2 -0.258 3.702 3.960 0.001 0.000 0.292 79 G HA3 -0.258 3.702 3.960 0.001 0.000 0.292 79 G C 0.934 175.780 174.900 -0.089 0.000 1.079 79 G CA 0.427 45.464 45.100 -0.104 0.000 1.026 79 G HN 0.604 nan 8.290 nan 0.000 0.506 80 S N -0.352 115.292 115.700 -0.094 0.000 2.383 80 S HA 0.203 4.674 4.470 0.001 0.000 0.229 80 S C 2.518 177.079 174.600 -0.065 0.000 1.030 80 S CA 1.629 59.766 58.200 -0.106 0.000 1.002 80 S CB -0.452 62.678 63.200 -0.117 0.000 0.829 80 S HN 2.467 nan 8.310 nan 0.000 0.467 81 G N 1.655 110.417 108.800 -0.065 0.000 2.547 81 G HA2 -0.255 3.705 3.960 0.001 0.000 0.271 81 G HA3 -0.255 3.705 3.960 0.001 0.000 0.271 81 G C -2.628 172.297 174.900 0.042 0.000 1.209 81 G CA 0.074 45.155 45.100 -0.032 0.000 0.959 81 G HN 0.380 nan 8.290 nan 0.000 0.563 82 P HA 0.273 nan 4.420 nan 0.000 0.262 82 P C 0.249 177.632 177.300 0.138 0.000 1.651 82 P CA 1.028 64.227 63.100 0.164 0.000 1.119 82 P CB 0.294 32.140 31.700 0.242 0.000 1.552 83 T N -3.040 111.499 114.554 -0.026 0.000 2.932 83 T HA 0.501 4.852 4.350 0.001 0.000 0.289 83 T C 0.689 174.949 174.700 -0.733 0.000 1.039 83 T CA -0.577 61.319 62.100 -0.340 0.000 1.024 83 T CB 1.994 70.688 68.868 -0.290 0.000 1.090 83 T HN -0.151 nan 8.240 nan 0.000 0.496 84 V N -0.585 118.488 119.914 -1.403 0.000 3.426 84 V HA 0.204 4.325 4.120 0.001 0.000 0.271 84 V C 1.863 177.330 176.094 -1.045 0.000 1.530 84 V CA 0.430 62.027 62.300 -1.171 0.000 1.021 84 V CB -1.667 29.337 31.823 -1.365 0.000 0.824 84 V HN 0.949 nan 8.190 nan 0.000 0.432 85 Y N 3.224 122.799 120.300 -1.209 0.000 2.181 85 Y HA -0.258 4.293 4.550 0.001 0.000 0.284 85 Y C 2.429 178.140 175.900 -0.316 0.000 1.179 85 Y CA 2.135 59.850 58.100 -0.642 0.000 1.179 85 Y CB -0.965 37.143 38.460 -0.587 0.000 0.973 85 Y HN 0.449 nan 8.280 nan 0.000 0.519 86 Q N 1.300 120.325 119.800 -1.291 0.000 2.437 86 Q HA -0.088 4.253 4.340 0.001 0.000 0.210 86 Q C 1.410 177.198 176.000 -0.354 0.000 0.972 86 Q CA 1.575 56.908 55.803 -0.784 0.000 0.903 86 Q CB -0.514 27.727 28.738 -0.827 0.000 0.967 86 Q HN 0.740 nan 8.270 nan 0.000 0.486 87 L N -0.014 120.994 121.223 -0.359 0.000 2.693 87 L HA 0.182 4.523 4.340 0.001 0.000 0.235 87 L C 2.041 178.803 176.870 -0.180 0.000 1.127 87 L CA -0.211 54.488 54.840 -0.234 0.000 0.914 87 L CB -0.054 41.871 42.059 -0.223 0.000 1.193 87 L HN 0.048 nan 8.230 nan 0.000 0.502 88 L N -0.199 120.937 121.223 -0.145 0.000 1.990 88 L HA -0.236 4.105 4.340 0.001 0.000 0.213 88 L C 2.529 179.362 176.870 -0.062 0.000 1.072 88 L CA 1.661 56.469 54.840 -0.052 0.000 0.755 88 L CB -0.423 41.656 42.059 0.033 0.000 0.889 88 L HN 0.261 nan 8.230 nan 0.000 0.432 89 S N -0.567 115.077 115.700 -0.094 0.000 2.436 89 S HA 0.003 4.473 4.470 0.001 0.000 0.228 89 S C 2.076 176.375 174.600 -0.503 0.000 1.014 89 S CA 0.786 58.891 58.200 -0.159 0.000 0.950 89 S CB -0.066 63.117 63.200 -0.028 0.000 0.784 89 S HN 0.466 nan 8.310 nan 0.000 0.504 90 A N 1.339 123.738 122.820 -0.703 0.000 1.930 90 A HA -0.136 4.184 4.320 0.001 0.000 0.217 90 A C 2.456 179.870 177.584 -0.284 0.000 1.175 90 A CA 1.461 52.888 52.037 -1.018 0.000 0.627 90 A CB -1.384 17.304 19.000 -0.520 0.000 0.815 90 A HN 0.799 nan 8.150 nan 0.000 0.443 91 C N -0.054 119.156 119.300 -0.150 0.000 2.422 91 C HA -0.013 4.448 4.460 0.001 0.000 0.286 91 C C 2.642 177.624 174.990 -0.013 0.000 1.412 91 C CA 0.940 59.943 59.018 -0.026 0.000 1.786 91 C CB -1.833 25.897 27.740 -0.017 0.000 1.835 91 C HN 0.694 nan 8.230 nan 0.000 0.533 92 S N -0.923 114.740 115.700 -0.062 0.000 2.593 92 S HA 0.070 4.540 4.470 0.001 0.000 0.217 92 S C 0.868 175.266 174.600 -0.336 0.000 0.966 92 S CA 0.554 58.654 58.200 -0.167 0.000 0.914 92 S CB -0.875 62.201 63.200 -0.206 0.000 0.776 92 S HN 0.835 nan 8.310 nan 0.000 0.523 93 H N -0.540 118.443 119.070 -0.146 0.000 2.893 93 H HA 0.484 5.041 4.556 0.001 0.000 0.270 93 H C -1.084 173.871 175.328 -0.621 0.000 1.095 93 H CA -0.247 55.611 56.048 -0.316 0.000 1.186 93 H CB 0.414 30.007 29.762 -0.282 0.000 1.562 93 H HN 0.383 nan 8.280 nan 0.000 0.536 94 F N 0.594 120.565 119.950 0.036 0.000 2.730 94 F HA 0.161 4.688 4.527 0.001 0.000 0.335 94 F C 0.798 176.599 175.800 0.002 0.000 1.212 94 F CA -0.943 57.076 58.000 0.032 0.000 1.016 94 F CB 1.629 40.654 39.000 0.041 0.000 1.290 94 F HN 0.121 nan 8.300 nan 0.000 0.495 95 E N 0.089 120.367 120.200 0.130 0.000 2.274 95 E HA -0.103 4.248 4.350 0.001 0.000 0.194 95 E C -0.133 176.516 176.600 0.082 0.000 0.996 95 E CA 0.768 57.212 56.400 0.073 0.000 0.840 95 E CB 0.506 30.226 29.700 0.034 0.000 0.772 95 E HN 0.387 nan 8.360 nan 0.000 0.491 96 D N 0.932 121.402 120.400 0.116 0.000 2.471 96 D HA 0.291 4.931 4.640 0.001 0.000 0.245 96 D C -1.041 175.301 176.300 0.070 0.000 1.116 96 D CA -0.522 53.525 54.000 0.079 0.000 0.853 96 D CB 0.911 41.752 40.800 0.068 0.000 1.123 96 D HN 0.087 nan 8.370 nan 0.000 0.540 97 I N 2.397 122.990 120.570 0.039 0.000 2.433 97 I HA 0.222 4.393 4.170 0.001 0.000 0.292 97 I C 0.001 176.111 176.117 -0.011 0.000 1.001 97 I CA -0.551 60.751 61.300 0.002 0.000 1.119 97 I CB 2.278 40.277 38.000 -0.002 0.000 1.289 97 I HN 0.120 nan 8.210 nan 0.000 0.438 98 T N 7.086 121.621 114.554 -0.033 0.000 2.779 98 T HA 0.572 4.923 4.350 0.001 0.000 0.280 98 T C -0.166 174.505 174.700 -0.049 0.000 0.987 98 T CA -0.547 61.535 62.100 -0.031 0.000 0.966 98 T CB 1.151 70.002 68.868 -0.028 0.000 0.933 98 T HN 0.374 nan 8.240 nan 0.000 0.442 99 M N 2.780 122.355 119.600 -0.042 0.000 2.537 99 M HA 0.604 5.085 4.480 0.001 0.000 0.324 99 M C 0.251 176.521 176.300 -0.049 0.000 1.187 99 M CA -0.782 54.483 55.300 -0.058 0.000 0.993 99 M CB 2.073 34.640 32.600 -0.056 0.000 1.666 99 M HN 0.737 nan 8.290 nan 0.000 0.461 100 T N -1.661 112.857 114.554 -0.061 0.000 2.900 100 T HA 0.759 5.109 4.350 0.001 0.000 0.303 100 T C -1.602 173.061 174.700 -0.060 0.000 1.142 100 T CA -0.798 61.270 62.100 -0.053 0.000 1.007 100 T CB 2.544 71.380 68.868 -0.052 0.000 1.156 100 T HN 0.719 nan 8.240 nan 0.000 0.490 101 D N -0.448 119.919 120.400 -0.054 0.000 2.663 101 D HA 0.376 5.016 4.640 0.001 0.000 0.233 101 D C -0.122 176.155 176.300 -0.037 0.000 1.240 101 D CA -0.688 53.276 54.000 -0.061 0.000 0.774 101 D CB 1.465 42.216 40.800 -0.083 0.000 1.443 101 D HN 0.414 nan 8.370 nan 0.000 0.441 102 F N 1.975 121.806 119.950 -0.199 0.000 2.234 102 F HA 0.271 4.799 4.527 0.001 0.000 0.299 102 F C 0.039 175.754 175.800 -0.141 0.000 1.087 102 F CA 0.952 58.842 58.000 -0.183 0.000 1.340 102 F CB 0.163 39.006 39.000 -0.262 0.000 1.031 102 F HN 0.276 nan 8.300 nan 0.000 0.500 103 L N 0.962 122.085 121.223 -0.166 0.000 2.292 103 L HA 0.183 4.524 4.340 0.001 0.000 0.284 103 L C 1.431 178.227 176.870 -0.124 0.000 1.065 103 L CA -0.391 54.341 54.840 -0.181 0.000 0.806 103 L CB 1.439 43.449 42.059 -0.083 0.000 1.175 103 L HN -0.034 nan 8.230 nan 0.000 0.431 104 E N 2.606 122.735 120.200 -0.118 0.000 2.110 104 E HA -0.177 4.173 4.350 0.001 0.000 0.193 104 E C 1.607 178.206 176.600 -0.002 0.000 0.988 104 E CA 1.847 58.211 56.400 -0.061 0.000 0.804 104 E CB -0.001 29.665 29.700 -0.058 0.000 0.745 104 E HN 0.542 nan 8.360 nan 0.000 0.458 105 V N -0.639 119.293 119.914 0.030 0.000 2.490 105 V HA -0.248 3.872 4.120 0.001 0.000 0.250 105 V C 1.847 178.003 176.094 0.103 0.000 1.061 105 V CA 2.271 64.620 62.300 0.082 0.000 1.064 105 V CB -1.029 30.872 31.823 0.129 0.000 0.670 105 V HN 0.215 nan 8.190 nan 0.000 0.461 106 N N 0.366 119.115 118.700 0.082 0.000 2.216 106 N HA -0.054 4.686 4.740 0.001 0.000 0.183 106 N C 2.080 177.628 175.510 0.063 0.000 1.017 106 N CA 1.119 54.220 53.050 0.085 0.000 0.861 106 N CB -0.174 38.323 38.487 0.018 0.000 0.986 106 N HN 0.475 nan 8.380 nan 0.000 0.428 107 R N 0.933 121.449 120.500 0.027 0.000 2.115 107 R HA -0.083 4.257 4.340 0.001 0.000 0.230 107 R C 1.948 178.281 176.300 0.055 0.000 1.111 107 R CA 0.983 57.098 56.100 0.026 0.000 0.976 107 R CB -0.140 30.158 30.300 -0.004 0.000 0.870 107 R HN 0.422 nan 8.270 nan 0.000 0.445 108 Q N 0.119 119.956 119.800 0.062 0.000 2.123 108 Q HA -0.177 4.164 4.340 0.001 0.000 0.199 108 Q C 1.856 177.923 176.000 0.112 0.000 0.966 108 Q CA 1.201 57.050 55.803 0.077 0.000 0.845 108 Q CB 0.087 28.866 28.738 0.069 0.000 0.907 108 Q HN 0.198 nan 8.270 nan 0.000 0.439 109 E N 0.959 121.237 120.200 0.131 0.000 2.072 109 E HA -0.112 4.239 4.350 0.001 0.000 0.190 109 E C 1.787 178.517 176.600 0.216 0.000 0.982 109 E CA 0.756 57.261 56.400 0.174 0.000 0.803 109 E CB -0.129 29.680 29.700 0.181 0.000 0.755 109 E HN 0.249 nan 8.360 nan 0.000 0.453 110 L N -0.345 120.985 121.223 0.177 0.000 2.012 110 L HA -0.118 4.223 4.340 0.001 0.000 0.210 110 L C 2.471 179.487 176.870 0.242 0.000 1.073 110 L CA 1.386 56.343 54.840 0.196 0.000 0.748 110 L CB -0.881 41.241 42.059 0.105 0.000 0.891 110 L HN 0.355 nan 8.230 nan 0.000 0.431 111 G N -0.528 108.372 108.800 0.168 0.000 2.442 111 G HA2 -0.259 3.702 3.960 0.001 0.000 0.219 111 G HA3 -0.259 3.702 3.960 0.001 0.000 0.219 111 G C 1.732 176.729 174.900 0.162 0.000 1.141 111 G CA 0.452 45.638 45.100 0.142 0.000 0.763 111 G HN 0.269 nan 8.290 nan 0.000 0.554 112 R N -1.266 119.345 120.500 0.186 0.000 2.105 112 R HA -0.138 4.203 4.340 0.001 0.000 0.239 112 R C 2.251 178.695 176.300 0.240 0.000 1.135 112 R CA 1.523 57.735 56.100 0.187 0.000 0.967 112 R CB -0.331 30.085 30.300 0.193 0.000 0.861 112 R HN 0.592 nan 8.270 nan 0.000 0.442 113 W N 0.671 122.063 121.300 0.153 0.000 2.494 113 W HA 0.012 4.673 4.660 0.001 0.000 0.286 113 W C 1.522 178.121 176.519 0.134 0.000 1.218 113 W CA 0.672 58.129 57.345 0.186 0.000 1.313 113 W CB -0.076 29.561 29.460 0.295 0.000 1.105 113 W HN -0.063 nan 8.180 nan 0.000 0.561 114 L N 0.500 121.911 121.223 0.314 0.000 2.131 114 L HA -0.207 4.133 4.340 0.001 0.000 0.210 114 L C 2.026 178.864 176.870 -0.054 0.000 1.092 114 L CA 1.053 55.966 54.840 0.122 0.000 0.759 114 L CB -0.563 41.610 42.059 0.191 0.000 0.903 114 L HN 0.013 nan 8.230 nan 0.000 0.435 115 Q N -0.235 119.556 119.800 -0.014 0.000 2.247 115 Q HA 0.048 4.389 4.340 0.001 0.000 0.204 115 Q C -0.001 175.960 176.000 -0.065 0.000 0.872 115 Q CA 0.021 55.804 55.803 -0.034 0.000 0.951 115 Q CB 0.527 29.270 28.738 0.008 0.000 1.099 115 Q HN 0.444 nan 8.270 nan 0.000 0.501 116 E N 0.708 120.833 120.200 -0.124 0.000 2.539 116 E HA -0.226 4.125 4.350 0.001 0.000 0.253 116 E C -0.638 175.943 176.600 -0.033 0.000 1.145 116 E CA 0.517 56.841 56.400 -0.126 0.000 0.738 116 E CB -1.252 28.360 29.700 -0.147 0.000 1.308 116 E HN 0.510 nan 8.360 nan 0.000 0.409 117 E N 0.506 120.712 120.200 0.010 0.000 2.410 117 E HA 0.132 4.483 4.350 0.001 0.000 0.255 117 E C -2.174 174.456 176.600 0.050 0.000 1.194 117 E CA -1.412 55.009 56.400 0.034 0.000 0.955 117 E CB 0.266 29.998 29.700 0.053 0.000 0.988 117 E HN -0.027 nan 8.360 nan 0.000 0.461 118 P HA 0.089 nan 4.420 nan 0.000 0.271 118 P C 0.178 177.522 177.300 0.073 0.000 1.216 118 P CA 0.427 63.558 63.100 0.052 0.000 0.776 118 P CB 0.674 32.398 31.700 0.040 0.000 0.881 119 G N 1.061 109.907 108.800 0.076 0.000 2.159 119 G HA2 -0.151 3.810 3.960 0.001 0.000 0.256 119 G HA3 -0.151 3.810 3.960 0.001 0.000 0.256 119 G C 0.492 175.476 174.900 0.140 0.000 0.977 119 G CA -0.008 45.147 45.100 0.092 0.000 0.652 119 G HN 0.842 nan 8.290 nan 0.000 0.531 120 A N -0.465 122.454 122.820 0.165 0.000 2.448 120 A HA 0.580 4.900 4.320 0.001 0.000 0.239 120 A C 0.245 177.998 177.584 0.281 0.000 1.080 120 A CA 0.254 52.455 52.037 0.273 0.000 0.779 120 A CB 0.294 19.481 19.000 0.311 0.000 1.026 120 A HN 1.337 nan 8.150 nan 0.000 0.499 121 F N 1.070 121.132 119.950 0.187 0.000 2.389 121 F HA 0.342 4.870 4.527 0.001 0.000 0.337 121 F C 0.613 176.389 175.800 -0.040 0.000 1.112 121 F CA -0.468 57.502 58.000 -0.050 0.000 1.192 121 F CB 0.679 39.517 39.000 -0.270 0.000 1.185 121 F HN 0.604 nan 8.300 nan 0.000 0.552 122 N N 4.812 122.944 118.700 -0.947 0.000 2.469 122 N HA 0.058 4.798 4.740 0.001 0.000 0.239 122 N C -0.539 174.622 175.510 -0.581 0.000 1.053 122 N CA -0.259 52.482 53.050 -0.515 0.000 0.937 122 N CB -0.017 38.214 38.487 -0.428 0.000 1.163 122 N HN 0.691 nan 8.380 nan 0.000 0.509 123 W N 1.769 123.124 121.300 0.093 0.000 3.290 123 W HA 0.081 4.742 4.660 0.001 0.000 0.287 123 W C 2.106 178.727 176.519 0.169 0.000 1.288 123 W CA -0.153 57.272 57.345 0.133 0.000 1.725 123 W CB 0.210 29.628 29.460 -0.070 0.000 1.103 123 W HN 0.638 nan 8.180 nan 0.000 0.670 124 S N 0.154 115.968 115.700 0.190 0.000 2.383 124 S HA -0.253 4.217 4.470 0.001 0.000 0.229 124 S C 1.859 176.331 174.600 -0.213 0.000 1.030 124 S CA 1.111 59.222 58.200 -0.147 0.000 1.002 124 S CB -0.369 62.446 63.200 -0.641 0.000 0.829 124 S HN 0.086 nan 8.310 nan 0.000 0.467 125 M N 0.246 119.795 119.600 -0.085 0.000 2.159 125 M HA -0.022 4.459 4.480 0.001 0.000 0.263 125 M C 1.983 178.314 176.300 0.052 0.000 1.063 125 M CA 1.426 56.689 55.300 -0.062 0.000 1.110 125 M CB -1.554 30.990 32.600 -0.094 0.000 1.374 125 M HN 0.383 nan 8.290 nan 0.000 0.411 126 Y N 0.602 120.999 120.300 0.162 0.000 2.220 126 Y HA -0.094 4.456 4.550 0.001 0.000 0.291 126 Y C 2.798 178.823 175.900 0.208 0.000 1.129 126 Y CA 1.520 59.756 58.100 0.226 0.000 1.161 126 Y CB -0.764 37.912 38.460 0.360 0.000 0.997 126 Y HN 0.240 nan 8.280 nan 0.000 0.522 127 S N 0.006 115.925 115.700 0.365 0.000 2.359 127 S HA -0.290 4.180 4.470 0.001 0.000 0.224 127 S C 1.882 176.643 174.600 0.268 0.000 1.035 127 S CA 1.697 60.095 58.200 0.330 0.000 1.018 127 S CB -0.482 62.994 63.200 0.459 0.000 0.876 127 S HN 0.521 nan 8.310 nan 0.000 0.448 128 Q N 0.222 120.111 119.800 0.149 0.000 2.050 128 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 128 Q C 2.126 178.156 176.000 0.050 0.000 0.980 128 Q CA 1.396 57.246 55.803 0.078 0.000 0.840 128 Q CB -0.274 28.383 28.738 -0.135 0.000 0.898 128 Q HN 0.632 nan 8.270 nan 0.000 0.424 129 H N -0.466 118.615 119.070 0.019 0.000 2.421 129 H HA -0.035 4.521 4.556 0.001 0.000 0.298 129 H C 2.008 177.364 175.328 0.047 0.000 1.087 129 H CA 1.128 57.181 56.048 0.009 0.000 1.330 129 H CB 0.150 29.881 29.762 -0.052 0.000 1.388 129 H HN 0.329 nan 8.280 nan 0.000 0.526 130 A N 0.462 123.395 122.820 0.189 0.000 1.877 130 A HA -0.167 4.154 4.320 0.001 0.000 0.216 130 A C 2.796 180.440 177.584 0.100 0.000 1.186 130 A CA 1.439 53.561 52.037 0.142 0.000 0.620 130 A CB -1.055 18.037 19.000 0.153 0.000 0.822 130 A HN 0.480 nan 8.150 nan 0.000 0.443 131 C N -1.328 118.038 119.300 0.111 0.000 2.429 131 C HA -0.076 4.385 4.460 0.001 0.000 0.277 131 C C 2.504 177.520 174.990 0.044 0.000 1.262 131 C CA 1.038 60.107 59.018 0.086 0.000 1.733 131 C CB -1.478 26.338 27.740 0.126 0.000 2.010 131 C HN 0.600 nan 8.230 nan 0.000 0.483 132 L N 0.793 122.023 121.223 0.011 0.000 1.989 132 L HA -0.136 4.205 4.340 0.001 0.000 0.211 132 L C 2.261 179.129 176.870 -0.003 0.000 1.071 132 L CA 1.876 56.695 54.840 -0.035 0.000 0.749 132 L CB -0.775 41.191 42.059 -0.156 0.000 0.890 132 L HN 0.330 nan 8.230 nan 0.000 0.431 133 I N -1.091 119.492 120.570 0.022 0.000 2.202 133 I HA -0.280 3.891 4.170 0.001 0.000 0.242 133 I C 2.310 178.439 176.117 0.021 0.000 1.091 133 I CA 1.172 62.488 61.300 0.027 0.000 1.368 133 I CB -0.334 37.690 38.000 0.040 0.000 1.058 133 I HN 0.326 nan 8.210 nan 0.000 0.410 134 E N 0.756 120.975 120.200 0.032 0.000 2.153 134 E HA -0.124 4.226 4.350 0.001 0.000 0.194 134 E C 1.342 177.957 176.600 0.024 0.000 0.988 134 E CA 0.773 57.193 56.400 0.033 0.000 0.811 134 E CB -0.190 29.536 29.700 0.043 0.000 0.746 134 E HN 0.610 nan 8.360 nan 0.000 0.466 135 G N 1.496 110.307 108.800 0.020 0.000 2.272 135 G HA2 -0.322 3.639 3.960 0.001 0.000 0.280 135 G HA3 -0.322 3.639 3.960 0.001 0.000 0.280 135 G C 0.333 175.240 174.900 0.012 0.000 1.067 135 G CA 0.721 45.829 45.100 0.013 0.000 0.902 135 G HN 0.237 nan 8.290 nan 0.000 0.500 136 K N -0.310 120.098 120.400 0.013 0.000 2.414 136 K HA 0.431 4.752 4.320 0.001 0.000 0.204 136 K C 1.682 178.285 176.600 0.005 0.000 1.026 136 K CA 0.051 56.342 56.287 0.007 0.000 1.108 136 K CB 0.666 33.168 32.500 0.003 0.000 0.855 136 K HN 1.255 nan 8.250 nan 0.000 0.517 137 G N 2.682 111.488 108.800 0.010 0.000 2.283 137 G HA2 -0.333 3.628 3.960 0.001 0.000 0.280 137 G HA3 -0.333 3.628 3.960 0.001 0.000 0.280 137 G C -0.271 174.635 174.900 0.010 0.000 1.029 137 G CA 0.539 45.644 45.100 0.009 0.000 0.840 137 G HN 0.496 nan 8.290 nan 0.000 0.505 138 E N -0.239 119.972 120.200 0.018 0.000 2.301 138 E HA 0.459 4.810 4.350 0.001 0.000 0.275 138 E C 1.248 177.870 176.600 0.036 0.000 1.030 138 E CA -0.488 55.922 56.400 0.016 0.000 0.852 138 E CB 0.569 30.281 29.700 0.020 0.000 1.060 138 E HN 0.652 nan 8.360 nan 0.000 0.401 139 C N 5.441 124.742 119.300 0.001 0.000 2.536 139 C HA 0.314 4.775 4.460 0.001 0.000 0.396 139 C C 1.842 176.831 174.990 -0.001 0.000 1.279 139 C CA -0.790 58.217 59.018 -0.018 0.000 2.148 139 C CB -0.434 27.229 27.740 -0.128 0.000 2.584 139 C HN 1.073 nan 8.230 nan 0.000 0.579 140 W N 2.001 123.326 121.300 0.042 0.000 2.350 140 W HA -0.120 4.541 4.660 0.001 0.000 0.289 140 W C 1.320 177.889 176.519 0.082 0.000 1.215 140 W CA 1.364 58.753 57.345 0.074 0.000 1.236 140 W CB -1.125 28.391 29.460 0.094 0.000 1.130 140 W HN 0.774 nan 8.180 nan 0.000 0.541 141 Q N 1.111 120.521 119.800 -0.651 0.000 2.167 141 Q HA -0.146 4.195 4.340 0.001 0.000 0.202 141 Q C 1.660 177.541 176.000 -0.198 0.000 0.970 141 Q CA 2.195 57.663 55.803 -0.558 0.000 0.855 141 Q CB -0.490 27.803 28.738 -0.741 0.000 0.911 141 Q HN 0.168 nan 8.270 nan 0.000 0.438 142 D N -0.157 120.158 120.400 -0.142 0.000 2.123 142 D HA -0.118 4.522 4.640 0.001 0.000 0.200 142 D C 1.621 177.923 176.300 0.002 0.000 0.976 142 D CA 0.925 54.885 54.000 -0.067 0.000 0.831 142 D CB -0.056 40.707 40.800 -0.061 0.000 0.974 142 D HN 0.020 nan 8.370 nan 0.000 0.469 143 K N 1.435 121.870 120.400 0.058 0.000 2.001 143 K HA -0.177 4.144 4.320 0.001 0.000 0.214 143 K C 1.750 178.444 176.600 0.158 0.000 1.050 143 K CA 1.592 57.948 56.287 0.114 0.000 0.934 143 K CB -0.282 32.327 32.500 0.181 0.000 0.718 143 K HN 0.114 nan 8.250 nan 0.000 0.443 144 E N -0.184 120.158 120.200 0.237 0.000 2.118 144 E HA -0.220 4.130 4.350 0.001 0.000 0.195 144 E C 2.282 178.954 176.600 0.119 0.000 0.992 144 E CA 1.007 57.590 56.400 0.304 0.000 0.804 144 E CB -0.153 29.778 29.700 0.384 0.000 0.741 144 E HN 0.298 nan 8.360 nan 0.000 0.458 145 R N 1.077 121.597 120.500 0.034 0.000 2.075 145 R HA -0.185 4.156 4.340 0.001 0.000 0.232 145 R C 2.397 178.698 176.300 0.002 0.000 1.126 145 R CA 1.621 57.707 56.100 -0.022 0.000 0.963 145 R CB -0.054 30.216 30.300 -0.050 0.000 0.858 145 R HN 0.172 nan 8.270 nan 0.000 0.435 146 Q N 0.247 120.060 119.800 0.022 0.000 2.046 146 Q HA -0.180 4.161 4.340 0.001 0.000 0.200 146 Q C 2.133 178.158 176.000 0.043 0.000 0.975 146 Q CA 1.412 57.226 55.803 0.019 0.000 0.836 146 Q CB -0.078 28.664 28.738 0.008 0.000 0.896 146 Q HN 0.277 nan 8.270 nan 0.000 0.428 147 L N 1.127 122.403 121.223 0.088 0.000 1.970 147 L HA -0.203 4.137 4.340 0.001 0.000 0.212 147 L C 2.288 179.234 176.870 0.127 0.000 1.071 147 L CA 1.901 56.812 54.840 0.118 0.000 0.751 147 L CB -0.556 41.624 42.059 0.202 0.000 0.889 147 L HN 0.143 nan 8.230 nan 0.000 0.432 148 R N -0.604 119.979 120.500 0.137 0.000 2.133 148 R HA -0.214 4.126 4.340 0.001 0.000 0.247 148 R C 2.130 178.450 176.300 0.033 0.000 1.151 148 R CA 1.407 57.546 56.100 0.066 0.000 0.971 148 R CB -0.701 29.552 30.300 -0.078 0.000 0.866 148 R HN 0.596 nan 8.270 nan 0.000 0.447 149 A N 0.886 123.719 122.820 0.021 0.000 1.897 149 A HA -0.100 4.221 4.320 0.001 0.000 0.215 149 A C 1.990 179.586 177.584 0.020 0.000 1.181 149 A CA 0.943 52.986 52.037 0.010 0.000 0.620 149 A CB -0.147 18.852 19.000 -0.001 0.000 0.821 149 A HN 0.209 nan 8.150 nan 0.000 0.443 150 R N -0.746 119.772 120.500 0.031 0.000 2.246 150 R HA 0.124 4.464 4.340 0.001 0.000 0.199 150 R C -0.193 176.129 176.300 0.036 0.000 0.984 150 R CA 0.104 56.225 56.100 0.034 0.000 1.015 150 R CB -0.031 30.293 30.300 0.040 0.000 0.930 150 R HN 0.265 nan 8.270 nan 0.000 0.475 151 V N 3.445 123.384 119.914 0.041 0.000 2.390 151 V HA -0.029 4.091 4.120 0.001 0.000 0.260 151 V C 0.940 177.052 176.094 0.030 0.000 1.043 151 V CA 0.539 62.860 62.300 0.036 0.000 1.047 151 V CB 0.762 32.619 31.823 0.057 0.000 1.066 151 V HN 0.154 nan 8.190 nan 0.000 0.481 152 K N 4.827 125.240 120.400 0.022 0.000 2.186 152 K HA 0.085 4.406 4.320 0.001 0.000 0.202 152 K C 0.814 177.423 176.600 0.015 0.000 1.052 152 K CA 0.847 57.145 56.287 0.018 0.000 0.965 152 K CB 0.108 32.618 32.500 0.016 0.000 0.746 152 K HN 0.786 nan 8.250 nan 0.000 0.457 153 R N -1.127 119.380 120.500 0.012 0.000 2.663 153 R HA 0.460 4.801 4.340 0.001 0.000 0.267 153 R C -1.397 174.905 176.300 0.003 0.000 1.038 153 R CA -0.723 55.382 56.100 0.008 0.000 0.886 153 R CB 1.268 31.569 30.300 0.003 0.000 1.249 153 R HN -0.249 nan 8.270 nan 0.000 0.463 154 V N 3.622 123.538 119.914 0.004 0.000 2.326 154 V HA 0.388 4.509 4.120 0.001 0.000 0.281 154 V C -0.257 175.829 176.094 -0.012 0.000 1.015 154 V CA -0.610 61.689 62.300 -0.002 0.000 0.823 154 V CB 1.119 32.949 31.823 0.011 0.000 1.009 154 V HN 0.524 nan 8.190 nan 0.000 0.436 155 L N 7.119 128.330 121.223 -0.021 0.000 2.331 155 L HA 0.623 4.963 4.340 0.001 0.000 0.275 155 L C -2.214 174.635 176.870 -0.035 0.000 1.022 155 L CA -2.057 52.768 54.840 -0.025 0.000 0.812 155 L CB 2.419 44.465 42.059 -0.023 0.000 1.257 155 L HN 0.344 nan 8.230 nan 0.000 0.435 156 P HA 0.240 nan 4.420 nan 0.000 0.272 156 P C -0.931 176.352 177.300 -0.028 0.000 1.223 156 P CA 0.031 63.098 63.100 -0.056 0.000 0.784 156 P CB 1.885 33.538 31.700 -0.077 0.000 0.923 157 I N 0.673 121.244 120.570 0.002 0.000 2.842 157 I HA 0.357 4.528 4.170 0.001 0.000 0.297 157 I C -1.925 174.261 176.117 0.115 0.000 1.380 157 I CA -0.647 60.668 61.300 0.025 0.000 1.018 157 I CB 2.727 40.718 38.000 -0.014 0.000 1.311 157 I HN 0.178 nan 8.210 nan 0.000 0.439 158 D N 5.372 125.813 120.400 0.068 0.000 2.476 158 D HA 0.226 4.867 4.640 0.001 0.000 0.251 158 D C 0.597 176.853 176.300 -0.073 0.000 1.291 158 D CA -0.379 53.640 54.000 0.031 0.000 0.939 158 D CB 2.017 42.901 40.800 0.140 0.000 1.221 158 D HN 0.357 nan 8.370 nan 0.000 0.567 159 V N 2.369 122.165 119.914 -0.196 0.000 3.078 159 V HA -0.082 4.039 4.120 0.001 0.000 0.265 159 V C 1.494 177.621 176.094 0.055 0.000 1.122 159 V CA 1.095 63.321 62.300 -0.123 0.000 1.141 159 V CB -0.756 30.941 31.823 -0.211 0.000 0.735 159 V HN 0.503 nan 8.190 nan 0.000 0.498 160 H N 0.010 119.114 119.070 0.058 0.000 2.529 160 H HA 0.218 4.775 4.556 0.001 0.000 0.277 160 H C 0.836 176.173 175.328 0.014 0.000 0.999 160 H CA 0.531 56.649 56.048 0.116 0.000 1.256 160 H CB 0.028 29.795 29.762 0.008 0.000 1.402 160 H HN 0.523 nan 8.280 nan 0.000 0.566 161 Q N 0.781 120.569 119.800 -0.019 0.000 2.261 161 Q HA 0.131 4.472 4.340 0.001 0.000 0.252 161 Q C -1.656 174.007 176.000 -0.562 0.000 0.915 161 Q CA -2.109 53.573 55.803 -0.202 0.000 0.915 161 Q CB 1.070 29.758 28.738 -0.082 0.000 1.204 161 Q HN 0.102 nan 8.270 nan 0.000 0.421 162 P HA -0.144 nan 4.420 nan 0.000 0.219 162 P C -0.247 176.906 177.300 -0.245 0.000 1.146 162 P CA 1.403 64.169 63.100 -0.556 0.000 0.808 162 P CB 0.417 31.967 31.700 -0.250 0.000 0.779 163 Q N -1.263 118.435 119.800 -0.169 0.000 2.607 163 Q HA 0.187 4.528 4.340 0.001 0.000 0.247 163 Q C -1.961 173.996 176.000 -0.072 0.000 1.033 163 Q CA -1.817 53.933 55.803 -0.088 0.000 0.769 163 Q CB 1.170 29.873 28.738 -0.057 0.000 1.169 163 Q HN 0.106 nan 8.270 nan 0.000 0.508 164 P HA -0.189 nan 4.420 nan 0.000 0.218 164 P C 0.762 178.048 177.300 -0.023 0.000 1.148 164 P CA 1.211 64.286 63.100 -0.041 0.000 0.822 164 P CB 0.351 32.036 31.700 -0.026 0.000 0.784 165 L N -3.068 118.141 121.223 -0.024 0.000 2.446 165 L HA 0.224 4.564 4.340 0.001 0.000 0.219 165 L C 1.344 178.203 176.870 -0.017 0.000 1.116 165 L CA 0.471 55.300 54.840 -0.019 0.000 0.844 165 L CB -0.756 41.291 42.059 -0.019 0.000 0.970 165 L HN 0.147 nan 8.230 nan 0.000 0.457 166 G N -0.737 108.050 108.800 -0.021 0.000 2.500 166 G HA2 -0.161 3.800 3.960 0.001 0.000 0.209 166 G HA3 -0.161 3.800 3.960 0.001 0.000 0.209 166 G C 0.334 175.222 174.900 -0.018 0.000 1.283 166 G CA -0.131 44.958 45.100 -0.019 0.000 0.960 166 G HN 0.121 nan 8.290 nan 0.000 0.528 167 A N -0.614 122.197 122.820 -0.015 0.000 1.849 167 A HA 0.570 4.891 4.320 0.001 0.000 0.214 167 A C 2.105 179.683 177.584 -0.011 0.000 1.269 167 A CA 2.257 54.286 52.037 -0.013 0.000 0.605 167 A CB -0.709 18.285 19.000 -0.011 0.000 0.937 167 A HN 2.370 nan 8.150 nan 0.000 0.461 168 G N 1.118 109.912 108.800 -0.009 0.000 3.964 168 G HA2 0.431 4.391 3.960 0.001 0.000 0.289 168 G HA3 0.431 4.391 3.960 0.001 0.000 0.289 168 G C 0.141 175.036 174.900 -0.008 0.000 1.176 168 G CA 0.499 45.594 45.100 -0.007 0.000 1.553 168 G HN 0.666 nan 8.290 nan 0.000 0.588 169 S N 1.222 116.917 115.700 -0.009 0.000 2.548 169 S HA 0.361 4.832 4.470 0.001 0.000 0.277 169 S C -1.183 173.413 174.600 -0.006 0.000 1.315 169 S CA -1.008 57.187 58.200 -0.009 0.000 1.050 169 S CB 1.970 65.163 63.200 -0.011 0.000 0.918 169 S HN 0.093 nan 8.310 nan 0.000 0.497 170 P HA 0.135 nan 4.420 nan 0.000 0.228 170 P C 0.216 177.516 177.300 -0.001 0.000 1.151 170 P CA 0.693 63.791 63.100 -0.002 0.000 0.770 170 P CB -0.213 31.485 31.700 -0.003 0.000 0.786 171 A N 1.217 124.035 122.820 -0.003 0.000 2.450 171 A HA 0.342 4.663 4.320 0.001 0.000 0.255 171 A C -2.171 175.415 177.584 0.002 0.000 1.096 171 A CA -1.125 50.910 52.037 -0.003 0.000 0.778 171 A CB -0.720 18.275 19.000 -0.009 0.000 1.031 171 A HN 0.031 nan 8.150 nan 0.000 0.494 172 P HA 0.300 nan 4.420 nan 0.000 0.265 172 P C -0.906 176.403 177.300 0.014 0.000 1.222 172 P CA 0.510 63.619 63.100 0.014 0.000 0.767 172 P CB 0.297 32.012 31.700 0.025 0.000 0.801 173 L N 5.476 126.706 121.223 0.011 0.000 2.354 173 L HA 0.587 4.927 4.340 0.001 0.000 0.269 173 L C -1.649 175.229 176.870 0.013 0.000 1.005 173 L CA -2.007 52.839 54.840 0.010 0.000 0.819 173 L CB 1.814 43.875 42.059 0.003 0.000 1.311 173 L HN 0.291 nan 8.230 nan 0.000 0.423 174 P HA 0.370 nan 4.420 nan 0.000 0.276 174 P C -0.874 176.441 177.300 0.026 0.000 1.244 174 P CA -0.491 62.618 63.100 0.014 0.000 0.801 174 P CB 1.338 33.044 31.700 0.011 0.000 1.006 175 A N 1.353 124.185 122.820 0.021 0.000 2.386 175 A HA 0.112 4.432 4.320 0.001 0.000 0.248 175 A C 1.053 178.671 177.584 0.056 0.000 1.082 175 A CA -0.292 51.760 52.037 0.026 0.000 0.789 175 A CB -0.082 18.913 19.000 -0.009 0.000 1.025 175 A HN 0.589 nan 8.150 nan 0.000 0.490 176 D N 0.130 120.590 120.400 0.100 0.000 2.277 176 D HA 0.263 4.904 4.640 0.001 0.000 0.208 176 D C 0.608 177.014 176.300 0.177 0.000 0.962 176 D CA 1.820 55.931 54.000 0.186 0.000 0.865 176 D CB 0.212 41.223 40.800 0.351 0.000 0.939 176 D HN 0.738 nan 8.370 nan 0.000 0.510 177 A N -0.277 122.561 122.820 0.029 0.000 2.608 177 A HA 0.638 4.959 4.320 0.001 0.000 0.292 177 A C -1.662 175.863 177.584 -0.098 0.000 1.066 177 A CA -0.633 51.395 52.037 -0.016 0.000 0.676 177 A CB 0.976 19.913 19.000 -0.106 0.000 1.277 177 A HN 0.031 nan 8.150 nan 0.000 0.413 178 L N 0.409 121.604 121.223 -0.046 0.000 2.354 178 L HA 0.816 5.156 4.340 0.001 0.000 0.264 178 L C -1.060 175.764 176.870 -0.077 0.000 1.008 178 L CA -1.150 53.651 54.840 -0.065 0.000 0.819 178 L CB 2.247 44.295 42.059 -0.019 0.000 1.339 178 L HN 0.496 nan 8.230 nan 0.000 0.420 179 V N 0.771 120.628 119.914 -0.094 0.000 2.709 179 V HA 0.624 4.744 4.120 0.001 0.000 0.308 179 V C -0.684 175.346 176.094 -0.107 0.000 1.062 179 V CA -0.436 61.808 62.300 -0.094 0.000 0.901 179 V CB 2.056 33.828 31.823 -0.085 0.000 1.003 179 V HN 0.763 nan 8.190 nan 0.000 0.425 180 S N 2.765 118.398 115.700 -0.113 0.000 2.572 180 S HA 0.850 5.320 4.470 0.001 0.000 0.274 180 S C -0.935 173.589 174.600 -0.127 0.000 1.150 180 S CA 0.085 58.219 58.200 -0.110 0.000 0.944 180 S CB 1.584 64.724 63.200 -0.100 0.000 1.071 180 S HN 1.364 nan 8.310 nan 0.000 0.479 181 A N 3.007 125.769 122.820 -0.097 0.000 2.335 181 A HA 0.786 5.107 4.320 0.001 0.000 0.304 181 A C -0.190 177.430 177.584 0.060 0.000 1.118 181 A CA -0.573 51.387 52.037 -0.129 0.000 0.757 181 A CB -0.226 18.782 19.000 0.013 0.000 1.188 181 A HN 1.447 nan 8.150 nan 0.000 0.460 182 F N 0.289 120.256 119.950 0.029 0.000 3.084 182 F HA -0.311 4.216 4.527 0.001 0.000 0.286 182 F C 1.530 177.366 175.800 0.060 0.000 0.855 182 F CA 0.819 58.852 58.000 0.055 0.000 1.091 182 F CB -1.780 37.272 39.000 0.087 0.000 1.177 182 F HN 0.697 nan 8.300 nan 0.000 0.542 183 C N 0.060 119.438 119.300 0.131 0.000 3.082 183 C HA 0.146 4.606 4.460 0.001 0.000 0.281 183 C C 2.619 177.651 174.990 0.070 0.000 1.450 183 C CA 0.922 59.974 59.018 0.056 0.000 1.688 183 C CB -1.082 26.631 27.740 -0.044 0.000 2.049 183 C HN 0.482 nan 8.230 nan 0.000 0.641 184 L N 2.269 123.501 121.223 0.015 0.000 1.963 184 L HA -0.193 4.148 4.340 0.001 0.000 0.220 184 L C 2.828 179.837 176.870 0.230 0.000 1.076 184 L CA 2.585 57.393 54.840 -0.054 0.000 0.772 184 L CB -1.341 40.468 42.059 -0.417 0.000 0.892 184 L HN 0.609 nan 8.230 nan 0.000 0.435 185 E N 1.199 121.715 120.200 0.527 0.000 2.267 185 E HA -0.226 4.125 4.350 0.001 0.000 0.197 185 E C 1.804 178.635 176.600 0.384 0.000 0.998 185 E CA 1.587 58.326 56.400 0.565 0.000 0.830 185 E CB -0.123 29.859 29.700 0.469 0.000 0.751 185 E HN 0.510 nan 8.360 nan 0.000 0.491 186 A N 1.196 124.227 122.820 0.352 0.000 2.195 186 A HA 0.160 4.480 4.320 0.001 0.000 0.210 186 A C 1.990 179.830 177.584 0.427 0.000 1.165 186 A CA 0.658 52.950 52.037 0.424 0.000 0.806 186 A CB 0.152 19.428 19.000 0.460 0.000 0.847 186 A HN 0.288 nan 8.150 nan 0.000 0.482 187 V N -4.232 115.847 119.914 0.276 0.000 3.346 187 V HA 0.387 4.507 4.120 0.001 0.000 0.309 187 V C 0.094 176.368 176.094 0.301 0.000 1.457 187 V CA 0.034 62.470 62.300 0.226 0.000 1.069 187 V CB -0.013 31.749 31.823 -0.103 0.000 0.944 187 V HN 0.115 nan 8.190 nan 0.000 0.449 188 S N 3.394 119.269 115.700 0.292 0.000 2.456 188 S HA 0.534 5.005 4.470 0.001 0.000 0.316 188 S C -1.620 173.108 174.600 0.213 0.000 1.089 188 S CA -0.718 57.650 58.200 0.280 0.000 1.101 188 S CB 2.027 65.423 63.200 0.326 0.000 0.995 188 S HN 0.362 nan 8.310 nan 0.000 0.468 189 P HA -0.063 nan 4.420 nan 0.000 0.220 189 P C -0.193 177.165 177.300 0.097 0.000 1.148 189 P CA 1.269 64.431 63.100 0.103 0.000 0.803 189 P CB -0.174 31.559 31.700 0.054 0.000 0.782 190 D N -3.822 116.643 120.400 0.107 0.000 2.692 190 D HA 0.077 4.718 4.640 0.001 0.000 0.290 190 D C 0.827 177.190 176.300 0.105 0.000 1.281 190 D CA -0.860 53.189 54.000 0.082 0.000 0.804 190 D CB -0.005 40.826 40.800 0.052 0.000 1.331 190 D HN -0.296 nan 8.370 nan 0.000 0.432 191 L N -0.060 121.196 121.223 0.056 0.000 2.043 191 L HA -0.208 4.133 4.340 0.001 0.000 0.212 191 L C 2.206 179.149 176.870 0.122 0.000 1.075 191 L CA 2.412 57.283 54.840 0.051 0.000 0.752 191 L CB -0.636 41.416 42.059 -0.013 0.000 0.891 191 L HN 0.729 nan 8.230 nan 0.000 0.432 192 A N -1.488 121.380 122.820 0.080 0.000 1.898 192 A HA -0.221 4.100 4.320 0.001 0.000 0.216 192 A C 2.488 180.115 177.584 0.072 0.000 1.181 192 A CA 1.826 53.902 52.037 0.065 0.000 0.620 192 A CB -0.676 18.345 19.000 0.035 0.000 0.819 192 A HN 0.455 nan 8.150 nan 0.000 0.442 193 S N -1.470 114.280 115.700 0.083 0.000 2.368 193 S HA -0.179 4.292 4.470 0.001 0.000 0.225 193 S C 1.747 176.416 174.600 0.116 0.000 1.030 193 S CA 1.623 59.869 58.200 0.076 0.000 0.999 193 S CB -0.563 62.681 63.200 0.074 0.000 0.844 193 S HN 0.552 nan 8.310 nan 0.000 0.459 194 F N 2.244 122.210 119.950 0.026 0.000 2.069 194 F HA -0.177 4.350 4.527 0.001 0.000 0.298 194 F C 2.538 178.329 175.800 -0.016 0.000 1.113 194 F CA 2.431 60.446 58.000 0.024 0.000 1.214 194 F CB -0.875 38.140 39.000 0.025 0.000 0.978 194 F HN 0.273 nan 8.300 nan 0.000 0.474 195 Q N 0.701 120.629 119.800 0.212 0.000 2.112 195 Q HA -0.231 4.109 4.340 0.001 0.000 0.206 195 Q C 2.287 178.231 176.000 -0.093 0.000 0.987 195 Q CA 2.111 57.959 55.803 0.076 0.000 0.858 195 Q CB -0.332 28.460 28.738 0.089 0.000 0.905 195 Q HN 0.415 nan 8.270 nan 0.000 0.420 196 R N -0.729 119.688 120.500 -0.139 0.000 2.066 196 R HA -0.013 4.328 4.340 0.001 0.000 0.232 196 R C 2.313 178.233 176.300 -0.633 0.000 1.131 196 R CA 1.065 56.959 56.100 -0.343 0.000 0.955 196 R CB -0.553 29.577 30.300 -0.284 0.000 0.851 196 R HN 0.372 nan 8.270 nan 0.000 0.432 197 A N 1.308 123.892 122.820 -0.394 0.000 1.948 197 A HA -0.191 4.129 4.320 0.001 0.000 0.220 197 A C 2.062 179.496 177.584 -0.251 0.000 1.177 197 A CA 1.243 53.115 52.037 -0.276 0.000 0.636 197 A CB -0.462 18.440 19.000 -0.164 0.000 0.815 197 A HN 0.256 nan 8.150 nan 0.000 0.449 198 L N -0.028 121.018 121.223 -0.296 0.000 2.056 198 L HA -0.125 4.215 4.340 0.001 0.000 0.207 198 L C 1.590 178.420 176.870 -0.066 0.000 1.078 198 L CA 2.404 57.127 54.840 -0.194 0.000 0.749 198 L CB -0.617 41.318 42.059 -0.206 0.000 0.901 198 L HN 0.332 nan 8.230 nan 0.000 0.433 199 D N -1.197 119.137 120.400 -0.109 0.000 2.144 199 D HA -0.197 4.443 4.640 0.001 0.000 0.199 199 D C 1.976 178.300 176.300 0.039 0.000 0.984 199 D CA 1.691 55.665 54.000 -0.045 0.000 0.834 199 D CB -0.252 40.504 40.800 -0.074 0.000 0.955 199 D HN 0.598 nan 8.370 nan 0.000 0.465 200 H N 0.716 119.774 119.070 -0.019 0.000 2.293 200 H HA -0.067 4.490 4.556 0.001 0.000 0.300 200 H C 2.472 177.784 175.328 -0.025 0.000 1.082 200 H CA 1.176 57.211 56.048 -0.021 0.000 1.308 200 H CB -0.057 29.691 29.762 -0.023 0.000 1.375 200 H HN 0.214 nan 8.280 nan 0.000 0.495 201 I N -0.920 119.706 120.570 0.094 0.000 2.394 201 I HA -0.135 4.035 4.170 0.001 0.000 0.251 201 I C 1.800 177.948 176.117 0.051 0.000 1.136 201 I CA 1.367 62.691 61.300 0.040 0.000 1.425 201 I CB -0.465 37.532 38.000 -0.006 0.000 1.079 201 I HN 0.035 nan 8.210 nan 0.000 0.425 202 T N 1.389 115.986 114.554 0.072 0.000 2.849 202 T HA -0.167 4.184 4.350 0.001 0.000 0.270 202 T C 1.948 176.652 174.700 0.005 0.000 1.066 202 T CA 2.204 64.344 62.100 0.067 0.000 1.130 202 T CB -0.705 68.179 68.868 0.027 0.000 0.864 202 T HN 0.736 nan 8.240 nan 0.000 0.481 203 T N 0.784 115.347 114.554 0.015 0.000 2.962 203 T HA 0.065 4.415 4.350 0.001 0.000 0.270 203 T C 1.817 176.517 174.700 -0.001 0.000 1.088 203 T CA 0.619 62.720 62.100 0.001 0.000 1.127 203 T CB -0.603 68.273 68.868 0.013 0.000 0.883 203 T HN 0.361 nan 8.240 nan 0.000 0.493 204 L N -0.351 120.877 121.223 0.008 0.000 2.478 204 L HA 0.341 4.682 4.340 0.001 0.000 0.223 204 L C 0.754 177.628 176.870 0.007 0.000 1.140 204 L CA -0.079 54.763 54.840 0.004 0.000 0.842 204 L CB -0.238 41.822 42.059 0.002 0.000 0.953 204 L HN 0.275 nan 8.230 nan 0.000 0.452 205 L N 1.051 122.280 121.223 0.011 0.000 2.272 205 L HA 0.281 4.622 4.340 0.001 0.000 0.289 205 L C 0.553 177.422 176.870 -0.001 0.000 1.032 205 L CA -0.317 54.534 54.840 0.019 0.000 0.810 205 L CB 0.823 42.915 42.059 0.054 0.000 1.205 205 L HN 0.063 nan 8.230 nan 0.000 0.422 206 R N 6.331 126.839 120.500 0.013 0.000 2.585 206 R HA 0.119 4.460 4.340 0.001 0.000 0.275 206 R C -2.280 174.011 176.300 -0.016 0.000 1.018 206 R CA -0.926 55.177 56.100 0.006 0.000 1.072 206 R CB 0.185 30.503 30.300 0.031 0.000 0.953 206 R HN 0.465 nan 8.270 nan 0.000 0.419 207 P HA -0.000 nan 4.420 nan 0.000 0.264 207 P C 0.330 177.600 177.300 -0.050 0.000 1.183 207 P CA 1.246 64.310 63.100 -0.060 0.000 0.763 207 P CB 0.620 32.289 31.700 -0.051 0.000 0.807 208 G N 1.691 110.441 108.800 -0.084 0.000 2.225 208 G HA2 -0.185 3.776 3.960 0.001 0.000 0.254 208 G HA3 -0.185 3.776 3.960 0.001 0.000 0.254 208 G C 0.692 175.497 174.900 -0.159 0.000 0.988 208 G CA -0.082 44.961 45.100 -0.095 0.000 0.625 208 G HN 0.889 nan 8.290 nan 0.000 0.527 209 G N -0.610 108.136 108.800 -0.090 0.000 2.684 209 G HA2 0.486 4.447 3.960 0.001 0.000 0.255 209 G HA3 0.486 4.447 3.960 0.001 0.000 0.255 209 G C -0.306 174.510 174.900 -0.141 0.000 1.219 209 G CA -0.069 45.016 45.100 -0.025 0.000 0.901 209 G HN 0.503 nan 8.290 nan 0.000 0.548 210 H N -1.053 118.129 119.070 0.186 0.000 2.572 210 H HA 0.450 5.007 4.556 0.001 0.000 0.359 210 H C -0.999 174.415 175.328 0.143 0.000 1.134 210 H CA -0.516 55.666 56.048 0.225 0.000 1.187 210 H CB 2.299 32.227 29.762 0.277 0.000 1.597 210 H HN 0.341 nan 8.280 nan 0.000 0.524 211 L N 3.417 124.780 121.223 0.233 0.000 2.356 211 L HA 0.395 4.736 4.340 0.001 0.000 0.277 211 L C -1.544 175.305 176.870 -0.034 0.000 0.996 211 L CA -0.461 54.399 54.840 0.032 0.000 0.822 211 L CB 1.103 43.077 42.059 -0.142 0.000 1.256 211 L HN 0.447 nan 8.230 nan 0.000 0.413 212 L N 6.194 127.351 121.223 -0.109 0.000 2.298 212 L HA 0.561 4.901 4.340 0.001 0.000 0.284 212 L C -1.038 175.691 176.870 -0.235 0.000 1.013 212 L CA -0.659 54.041 54.840 -0.234 0.000 0.824 212 L CB 1.670 43.615 42.059 -0.191 0.000 1.221 212 L HN 0.570 nan 8.230 nan 0.000 0.418 213 L N 5.195 126.227 121.223 -0.318 0.000 2.381 213 L HA 0.646 4.987 4.340 0.001 0.000 0.274 213 L C -0.967 175.778 176.870 -0.208 0.000 0.988 213 L CA 0.044 54.780 54.840 -0.175 0.000 0.824 213 L CB 1.791 43.818 42.059 -0.053 0.000 1.263 213 L HN 0.426 nan 8.230 nan 0.000 0.410 214 I N 4.067 124.433 120.570 -0.340 0.000 2.569 214 I HA 0.896 5.067 4.170 0.001 0.000 0.296 214 I C 0.214 175.618 176.117 -1.188 0.000 1.028 214 I CA -0.432 60.462 61.300 -0.677 0.000 1.082 214 I CB 2.164 39.935 38.000 -0.381 0.000 1.264 214 I HN 0.745 nan 8.210 nan 0.000 0.429 215 G N 3.008 110.692 108.800 -1.861 0.000 2.559 215 G HA2 0.641 4.602 3.960 0.001 0.000 0.291 215 G HA3 0.641 4.602 3.960 0.001 0.000 0.291 215 G C -1.719 172.871 174.900 -0.517 0.000 1.424 215 G CA -0.561 43.796 45.100 -1.238 0.000 0.786 215 G HN 0.750 nan 8.290 nan 0.000 0.485 216 A N -0.367 122.551 122.820 0.163 0.000 2.425 216 A HA 0.685 5.006 4.320 0.001 0.000 0.249 216 A C -0.054 177.704 177.584 0.289 0.000 1.084 216 A CA -0.021 52.191 52.037 0.293 0.000 0.781 216 A CB 0.204 19.373 19.000 0.281 0.000 1.019 216 A HN 0.690 nan 8.150 nan 0.000 0.490 217 L N 1.904 123.258 121.223 0.218 0.000 2.307 217 L HA 0.376 4.717 4.340 0.001 0.000 0.284 217 L C 0.098 177.010 176.870 0.069 0.000 1.023 217 L CA -0.462 54.477 54.840 0.165 0.000 0.810 217 L CB 1.226 43.375 42.059 0.149 0.000 1.231 217 L HN 0.846 nan 8.230 nan 0.000 0.423 218 E N 0.882 121.105 120.200 0.038 0.000 2.440 218 E HA -0.252 4.098 4.350 0.001 0.000 0.246 218 E C -0.155 176.453 176.600 0.013 0.000 1.165 218 E CA 0.848 57.256 56.400 0.013 0.000 0.726 218 E CB -1.108 28.590 29.700 -0.002 0.000 1.271 218 E HN 0.739 nan 8.360 nan 0.000 0.397 219 E N 0.011 120.231 120.200 0.034 0.000 2.214 219 E HA 0.426 4.777 4.350 0.001 0.000 0.274 219 E C 0.810 177.445 176.600 0.058 0.000 0.977 219 E CA 0.397 56.803 56.400 0.010 0.000 0.827 219 E CB 0.942 30.658 29.700 0.027 0.000 1.130 219 E HN 0.070 nan 8.360 nan 0.000 0.394 220 S N 3.800 119.530 115.700 0.050 0.000 2.631 220 S HA 0.212 4.682 4.470 0.001 0.000 0.246 220 S C -0.190 174.595 174.600 0.308 0.000 1.068 220 S CA -0.726 57.579 58.200 0.176 0.000 0.995 220 S CB 0.153 63.484 63.200 0.219 0.000 0.944 220 S HN 0.630 nan 8.310 nan 0.000 0.529 221 W N 0.505 121.879 121.300 0.124 0.000 3.146 221 W HA 0.688 5.349 4.660 0.001 0.000 0.319 221 W C -2.129 174.516 176.519 0.210 0.000 1.258 221 W CA -1.608 55.803 57.345 0.110 0.000 1.189 221 W CB 0.274 29.750 29.460 0.028 0.000 1.412 221 W HN 0.193 nan 8.180 nan 0.000 0.567 222 Y N 0.154 120.633 120.300 0.299 0.000 2.552 222 Y HA 0.738 5.288 4.550 0.001 0.000 0.337 222 Y C -1.671 174.414 175.900 0.307 0.000 1.094 222 Y CA -1.687 56.516 58.100 0.172 0.000 1.028 222 Y CB 1.019 39.503 38.460 0.040 0.000 1.321 222 Y HN 0.388 nan 8.280 nan 0.000 0.456 223 L N 3.163 124.577 121.223 0.319 0.000 2.375 223 L HA 0.888 5.228 4.340 0.001 0.000 0.268 223 L C 0.037 176.977 176.870 0.116 0.000 1.058 223 L CA -1.059 53.865 54.840 0.140 0.000 0.803 223 L CB 1.833 44.005 42.059 0.188 0.000 1.212 223 L HN 0.953 nan 8.230 nan 0.000 0.451 224 A N 1.560 124.356 122.820 -0.040 0.000 3.409 224 A HA 0.616 4.936 4.320 0.001 0.000 0.282 224 A C 0.329 177.816 177.584 -0.162 0.000 1.064 224 A CA 0.143 52.091 52.037 -0.148 0.000 0.889 224 A CB 0.070 18.776 19.000 -0.490 0.000 1.251 224 A HN 1.021 nan 8.150 nan 0.000 0.538 225 G N 0.872 109.630 108.800 -0.070 0.000 2.536 225 G HA2 -0.273 3.687 3.960 0.001 0.000 0.277 225 G HA3 -0.273 3.687 3.960 0.001 0.000 0.277 225 G C 0.724 175.600 174.900 -0.040 0.000 1.155 225 G CA 0.416 45.486 45.100 -0.049 0.000 0.960 225 G HN 0.432 nan 8.290 nan 0.000 0.544 226 E N 1.593 121.772 120.200 -0.035 0.000 2.285 226 E HA 0.325 4.676 4.350 0.001 0.000 0.194 226 E C 1.661 178.235 176.600 -0.042 0.000 0.997 226 E CA 0.891 57.274 56.400 -0.029 0.000 0.845 226 E CB -0.213 29.480 29.700 -0.013 0.000 0.782 226 E HN 0.978 nan 8.360 nan 0.000 0.491 227 A N 1.843 124.630 122.820 -0.055 0.000 2.388 227 A HA 0.293 4.613 4.320 0.001 0.000 0.257 227 A C 0.377 177.888 177.584 -0.123 0.000 1.095 227 A CA -0.191 51.798 52.037 -0.080 0.000 0.791 227 A CB 0.483 19.448 19.000 -0.059 0.000 1.029 227 A HN -0.065 nan 8.150 nan 0.000 0.489 228 R N 3.433 123.846 120.500 -0.144 0.000 2.422 228 R HA 0.363 4.703 4.340 0.001 0.000 0.307 228 R C -1.708 174.469 176.300 -0.206 0.000 1.004 228 R CA -0.488 55.523 56.100 -0.148 0.000 0.882 228 R CB 0.565 30.790 30.300 -0.125 0.000 1.164 228 R HN 0.620 nan 8.270 nan 0.000 0.489 229 L N 3.076 124.093 121.223 -0.344 0.000 2.325 229 L HA 0.457 4.797 4.340 0.001 0.000 0.279 229 L C 0.694 177.492 176.870 -0.119 0.000 1.054 229 L CA -0.451 54.145 54.840 -0.407 0.000 0.804 229 L CB 1.458 43.017 42.059 -0.833 0.000 1.200 229 L HN 0.456 nan 8.230 nan 0.000 0.436 230 T N 2.309 116.855 114.554 -0.012 0.000 2.889 230 T HA 0.596 4.947 4.350 0.001 0.000 0.291 230 T C 0.043 174.863 174.700 0.199 0.000 0.995 230 T CA -0.267 61.904 62.100 0.118 0.000 1.092 230 T CB 1.651 70.573 68.868 0.090 0.000 0.954 230 T HN 0.307 nan 8.240 nan 0.000 0.506 231 V N 2.804 122.860 119.914 0.237 0.000 2.789 231 V HA 0.459 4.580 4.120 0.001 0.000 0.311 231 V C -0.152 176.056 176.094 0.190 0.000 1.073 231 V CA -0.996 61.459 62.300 0.258 0.000 0.921 231 V CB 2.138 34.138 31.823 0.296 0.000 1.009 231 V HN 0.666 nan 8.190 nan 0.000 0.426 232 V N 6.418 126.440 119.914 0.179 0.000 2.408 232 V HA 0.409 4.530 4.120 0.001 0.000 0.267 232 V C -2.219 173.911 176.094 0.061 0.000 1.047 232 V CA -1.886 60.480 62.300 0.109 0.000 0.937 232 V CB 1.497 33.380 31.823 0.101 0.000 0.999 232 V HN 0.831 nan 8.190 nan 0.000 0.472 233 P HA 0.170 nan 4.420 nan 0.000 0.269 233 P C -0.613 176.656 177.300 -0.051 0.000 1.263 233 P CA 0.361 63.469 63.100 0.014 0.000 0.813 233 P CB 0.511 32.224 31.700 0.021 0.000 0.868 234 V N 1.376 121.240 119.914 -0.083 0.000 2.881 234 V HA 0.854 4.975 4.120 0.001 0.000 0.316 234 V C 0.077 176.095 176.094 -0.127 0.000 1.070 234 V CA -0.909 61.282 62.300 -0.182 0.000 0.976 234 V CB 1.980 33.562 31.823 -0.402 0.000 1.038 234 V HN 0.483 nan 8.190 nan 0.000 0.446 235 S N 0.867 116.473 115.700 -0.156 0.000 2.718 235 S HA 0.452 4.922 4.470 0.001 0.000 0.300 235 S C 0.818 175.316 174.600 -0.168 0.000 1.117 235 S CA 0.203 58.334 58.200 -0.115 0.000 1.002 235 S CB 1.617 64.765 63.200 -0.087 0.000 1.092 235 S HN 1.010 nan 8.310 nan 0.000 0.542 236 E N 0.779 120.910 120.200 -0.114 0.000 2.058 236 E HA -0.254 4.096 4.350 0.001 0.000 0.194 236 E C 1.859 178.373 176.600 -0.144 0.000 0.997 236 E CA 1.777 58.098 56.400 -0.131 0.000 0.801 236 E CB -0.265 29.415 29.700 -0.033 0.000 0.746 236 E HN 0.895 nan 8.360 nan 0.000 0.450 237 E N 0.104 120.244 120.200 -0.100 0.000 2.208 237 E HA -0.193 4.158 4.350 0.001 0.000 0.193 237 E C 1.808 178.344 176.600 -0.106 0.000 0.988 237 E CA 0.953 57.302 56.400 -0.085 0.000 0.828 237 E CB -0.131 29.536 29.700 -0.055 0.000 0.763 237 E HN 0.331 nan 8.360 nan 0.000 0.478 238 E N 0.809 120.927 120.200 -0.137 0.000 2.077 238 E HA -0.142 4.208 4.350 0.001 0.000 0.193 238 E C 2.205 178.688 176.600 -0.194 0.000 0.989 238 E CA 1.395 57.701 56.400 -0.158 0.000 0.800 238 E CB 0.090 29.676 29.700 -0.189 0.000 0.746 238 E HN 0.139 nan 8.360 nan 0.000 0.452 239 V N 1.111 120.854 119.914 -0.284 0.000 2.343 239 V HA -0.266 3.854 4.120 0.001 0.000 0.247 239 V C 2.421 178.411 176.094 -0.174 0.000 1.051 239 V CA 1.859 63.969 62.300 -0.316 0.000 1.036 239 V CB -0.484 30.933 31.823 -0.676 0.000 0.654 239 V HN 0.221 nan 8.190 nan 0.000 0.451 240 R N 0.148 120.554 120.500 -0.156 0.000 2.080 240 R HA -0.236 4.104 4.340 0.001 0.000 0.236 240 R C 2.340 178.611 176.300 -0.048 0.000 1.137 240 R CA 2.323 58.369 56.100 -0.090 0.000 0.943 240 R CB -0.297 29.961 30.300 -0.070 0.000 0.846 240 R HN 0.621 nan 8.270 nan 0.000 0.431 241 E N -0.147 120.025 120.200 -0.047 0.000 2.070 241 E HA -0.232 4.118 4.350 0.001 0.000 0.197 241 E C 1.972 178.577 176.600 0.008 0.000 1.004 241 E CA 1.498 57.886 56.400 -0.020 0.000 0.805 241 E CB -0.212 29.471 29.700 -0.028 0.000 0.744 241 E HN 0.506 nan 8.360 nan 0.000 0.451 242 A N 0.954 123.786 122.820 0.021 0.000 1.940 242 A HA -0.192 4.129 4.320 0.001 0.000 0.219 242 A C 2.188 179.828 177.584 0.093 0.000 1.176 242 A CA 1.227 53.316 52.037 0.086 0.000 0.631 242 A CB -0.643 18.477 19.000 0.201 0.000 0.814 242 A HN 0.145 nan 8.150 nan 0.000 0.446 243 L N -0.796 120.464 121.223 0.062 0.000 2.027 243 L HA -0.153 4.188 4.340 0.001 0.000 0.206 243 L C 2.559 179.535 176.870 0.177 0.000 1.074 243 L CA 1.058 55.956 54.840 0.096 0.000 0.745 243 L CB -0.635 41.399 42.059 -0.042 0.000 0.898 243 L HN 0.245 nan 8.230 nan 0.000 0.433 244 V N 0.041 120.003 119.914 0.081 0.000 2.255 244 V HA -0.335 3.785 4.120 0.001 0.000 0.247 244 V C 2.614 178.736 176.094 0.046 0.000 1.051 244 V CA 1.941 64.274 62.300 0.055 0.000 1.018 244 V CB -0.661 31.173 31.823 0.018 0.000 0.641 244 V HN 0.420 nan 8.190 nan 0.000 0.445 245 R N -0.072 120.453 120.500 0.042 0.000 2.127 245 R HA -0.132 4.208 4.340 0.001 0.000 0.238 245 R C 2.313 178.627 176.300 0.023 0.000 1.134 245 R CA 1.630 57.746 56.100 0.026 0.000 0.975 245 R CB -0.418 29.899 30.300 0.027 0.000 0.865 245 R HN 0.436 nan 8.270 nan 0.000 0.447 246 S N -0.960 114.779 115.700 0.065 0.000 2.562 246 S HA 0.091 4.561 4.470 0.001 0.000 0.221 246 S C 1.054 175.591 174.600 -0.106 0.000 0.975 246 S CA 0.768 58.991 58.200 0.038 0.000 0.918 246 S CB 0.887 64.195 63.200 0.180 0.000 0.772 246 S HN 0.680 nan 8.310 nan 0.000 0.531 247 G N 0.370 109.116 108.800 -0.090 0.000 2.135 247 G HA2 -0.204 3.757 3.960 0.001 0.000 0.183 247 G HA3 -0.204 3.757 3.960 0.001 0.000 0.183 247 G C -0.351 174.387 174.900 -0.269 0.000 1.004 247 G CA -0.617 44.371 45.100 -0.186 0.000 0.677 247 G HN 0.430 nan 8.290 nan 0.000 0.512 248 Y N 0.208 120.477 120.300 -0.052 0.000 2.361 248 Y HA 0.604 5.155 4.550 0.001 0.000 0.332 248 Y C 0.730 176.584 175.900 -0.077 0.000 1.101 248 Y CA -0.754 57.306 58.100 -0.067 0.000 1.137 248 Y CB 1.351 39.775 38.460 -0.061 0.000 1.207 248 Y HN 0.089 nan 8.280 nan 0.000 0.463 249 K N 2.205 122.647 120.400 0.070 0.000 2.234 249 K HA 0.445 4.765 4.320 0.001 0.000 0.282 249 K C -1.315 175.256 176.600 -0.048 0.000 1.039 249 K CA -0.443 55.836 56.287 -0.014 0.000 0.928 249 K CB 0.684 33.145 32.500 -0.066 0.000 1.039 249 K HN 0.518 nan 8.250 nan 0.000 0.470 250 V N 7.074 126.946 119.914 -0.070 0.000 2.372 250 V HA 0.118 4.238 4.120 0.001 0.000 0.261 250 V C 1.273 177.256 176.094 -0.186 0.000 1.055 250 V CA -0.451 61.782 62.300 -0.112 0.000 0.930 250 V CB 0.695 32.477 31.823 -0.068 0.000 1.031 250 V HN 0.800 nan 8.190 nan 0.000 0.479 251 R N 2.460 122.747 120.500 -0.356 0.000 2.075 251 R HA 0.108 4.449 4.340 0.001 0.000 0.226 251 R C 0.274 176.426 176.300 -0.247 0.000 1.114 251 R CA 0.694 56.466 56.100 -0.546 0.000 0.972 251 R CB 0.074 29.477 30.300 -1.495 0.000 0.869 251 R HN 0.752 nan 8.270 nan 0.000 0.437 252 D N -0.883 119.488 120.400 -0.049 0.000 2.859 252 D HA 0.390 5.030 4.640 0.001 0.000 0.223 252 D C -1.945 174.462 176.300 0.178 0.000 1.218 252 D CA -0.584 53.518 54.000 0.170 0.000 0.850 252 D CB 1.439 42.499 40.800 0.434 0.000 1.656 252 D HN -0.153 nan 8.370 nan 0.000 0.484 253 L N 2.992 124.328 121.223 0.189 0.000 2.528 253 L HA 0.610 4.951 4.340 0.001 0.000 0.267 253 L C -1.574 175.457 176.870 0.268 0.000 0.961 253 L CA -0.115 54.847 54.840 0.202 0.000 0.866 253 L CB 1.519 43.631 42.059 0.089 0.000 1.248 253 L HN 0.496 nan 8.230 nan 0.000 0.404 254 R N 2.088 122.835 120.500 0.412 0.000 2.807 254 R HA 0.888 5.228 4.340 0.001 0.000 0.276 254 R C -1.057 175.575 176.300 0.554 0.000 0.979 254 R CA -0.792 55.586 56.100 0.462 0.000 0.928 254 R CB 2.497 33.111 30.300 0.523 0.000 1.191 254 R HN 0.583 nan 8.270 nan 0.000 0.471 255 T N 1.347 116.151 114.554 0.417 0.000 2.841 255 T HA 0.256 4.606 4.350 0.001 0.000 0.283 255 T C -1.670 173.027 174.700 -0.005 0.000 1.000 255 T CA -0.538 61.703 62.100 0.235 0.000 0.977 255 T CB 0.923 69.863 68.868 0.120 0.000 0.979 255 T HN 0.401 nan 8.240 nan 0.000 0.446 256 Y N 4.047 123.994 120.300 -0.589 0.000 2.342 256 Y HA 0.581 5.132 4.550 0.001 0.000 0.338 256 Y C -0.486 175.136 175.900 -0.463 0.000 0.965 256 Y CA -1.229 56.322 58.100 -0.915 0.000 1.159 256 Y CB 0.367 37.662 38.460 -1.942 0.000 1.157 256 Y HN 0.562 nan 8.280 nan 0.000 0.486 257 I N 7.330 127.426 120.570 -0.789 0.000 2.441 257 I HA 0.089 4.260 4.170 0.001 0.000 0.287 257 I C -0.004 175.639 176.117 -0.789 0.000 1.049 257 I CA -0.414 60.540 61.300 -0.577 0.000 1.381 257 I CB 0.922 38.700 38.000 -0.370 0.000 1.409 257 I HN 0.629 nan 8.210 nan 0.000 0.523 258 M N 9.782 129.131 119.600 -0.419 0.000 2.194 258 M HA 0.284 4.765 4.480 0.001 0.000 0.347 258 M C -2.298 173.835 176.300 -0.277 0.000 1.439 258 M CA -1.673 53.455 55.300 -0.287 0.000 1.131 258 M CB 0.108 32.626 32.600 -0.136 0.000 1.733 258 M HN 0.190 nan 8.290 nan 0.000 0.467 259 P HA 0.203 nan 4.420 nan 0.000 0.272 259 P C -0.159 176.990 177.300 -0.250 0.000 1.223 259 P CA -0.158 62.785 63.100 -0.261 0.000 0.784 259 P CB 0.522 32.036 31.700 -0.309 0.000 0.923 260 A N 2.454 125.196 122.820 -0.131 0.000 1.873 260 A HA -0.274 4.047 4.320 0.001 0.000 0.218 260 A C 1.889 179.427 177.584 -0.076 0.000 1.193 260 A CA 2.464 54.456 52.037 -0.074 0.000 0.629 260 A CB -2.136 16.860 19.000 -0.006 0.000 0.826 260 A HN 0.853 nan 8.150 nan 0.000 0.447 261 H N -1.381 117.671 119.070 -0.030 0.000 2.543 261 H HA 0.163 4.720 4.556 0.001 0.000 0.286 261 H C 1.220 176.530 175.328 -0.031 0.000 1.037 261 H CA 1.246 57.279 56.048 -0.026 0.000 1.250 261 H CB -0.404 29.346 29.762 -0.021 0.000 1.373 261 H HN 0.387 nan 8.280 nan 0.000 0.580 262 L N 0.372 121.336 121.223 -0.431 0.000 2.628 262 L HA 0.146 4.486 4.340 0.001 0.000 0.229 262 L C 0.057 176.828 176.870 -0.165 0.000 1.137 262 L CA 0.077 54.759 54.840 -0.263 0.000 0.909 262 L CB 0.037 41.922 42.059 -0.290 0.000 1.137 262 L HN 0.348 nan 8.230 nan 0.000 0.470 263 Q N 0.259 119.980 119.800 -0.131 0.000 2.406 263 Q HA 0.101 4.441 4.340 0.001 0.000 0.242 263 Q C 0.926 176.887 176.000 -0.064 0.000 1.036 263 Q CA -0.143 55.599 55.803 -0.101 0.000 0.904 263 Q CB 0.894 29.582 28.738 -0.084 0.000 1.244 263 Q HN 0.160 nan 8.270 nan 0.000 0.478 264 T N -2.010 112.502 114.554 -0.070 0.000 3.044 264 T HA 0.302 4.652 4.350 0.001 0.000 0.260 264 T C 1.251 175.950 174.700 -0.002 0.000 1.019 264 T CA 0.242 62.319 62.100 -0.039 0.000 0.921 264 T CB 0.539 69.372 68.868 -0.059 0.000 1.053 264 T HN 0.726 nan 8.240 nan 0.000 0.533 265 G N 1.347 110.156 108.800 0.016 0.000 2.175 265 G HA2 -0.318 3.642 3.960 0.001 0.000 0.244 265 G HA3 -0.318 3.642 3.960 0.001 0.000 0.244 265 G C 0.867 175.869 174.900 0.171 0.000 0.982 265 G CA 0.502 45.671 45.100 0.114 0.000 0.641 265 G HN 1.338 nan 8.290 nan 0.000 0.527 266 V N -1.717 118.224 119.914 0.045 0.000 3.650 266 V HA 0.536 4.657 4.120 0.001 0.000 0.271 266 V C 0.399 176.464 176.094 -0.048 0.000 1.281 266 V CA 1.444 63.789 62.300 0.075 0.000 1.120 266 V CB -0.199 31.624 31.823 0.000 0.000 0.856 266 V HN 0.919 nan 8.190 nan 0.000 0.443 267 D N -0.595 119.551 120.400 -0.424 0.000 3.010 267 D HA 0.211 4.852 4.640 0.001 0.000 0.353 267 D C -0.722 174.939 176.300 -1.064 0.000 1.415 267 D CA 0.307 53.699 54.000 -1.013 0.000 0.864 267 D CB 0.004 40.546 40.800 -0.430 0.000 1.445 267 D HN 0.127 nan 8.370 nan 0.000 0.516 268 D N -0.211 119.604 120.400 -0.975 0.000 2.673 268 D HA 0.166 4.806 4.640 0.001 0.000 0.278 268 D C 0.015 176.142 176.300 -0.287 0.000 1.393 268 D CA -0.357 53.325 54.000 -0.529 0.000 0.805 268 D CB -0.159 40.374 40.800 -0.446 0.000 1.110 268 D HN 0.308 nan 8.370 nan 0.000 0.476 269 V N 1.118 120.878 119.914 -0.257 0.000 2.953 269 V HA -0.054 4.067 4.120 0.001 0.000 0.304 269 V C 0.863 176.896 176.094 -0.101 0.000 1.138 269 V CA 0.705 62.927 62.300 -0.130 0.000 1.266 269 V CB 0.959 32.718 31.823 -0.107 0.000 0.923 269 V HN 0.122 nan 8.190 nan 0.000 0.505 270 K N 4.136 124.501 120.400 -0.058 0.000 2.399 270 K HA 0.387 4.708 4.320 0.001 0.000 0.196 270 K C 0.410 176.966 176.600 -0.073 0.000 1.117 270 K CA 0.945 57.193 56.287 -0.065 0.000 0.965 270 K CB 1.068 33.540 32.500 -0.047 0.000 0.983 270 K HN 0.871 nan 8.250 nan 0.000 0.531 271 G N 0.118 108.901 108.800 -0.029 0.000 2.600 271 G HA2 0.493 4.454 3.960 0.001 0.000 0.293 271 G HA3 0.493 4.454 3.960 0.001 0.000 0.293 271 G C -1.676 173.260 174.900 0.059 0.000 1.408 271 G CA -0.479 44.602 45.100 -0.031 0.000 0.782 271 G HN -0.157 nan 8.290 nan 0.000 0.482 272 V N 0.272 120.212 119.914 0.044 0.000 2.789 272 V HA 0.727 4.848 4.120 0.001 0.000 0.311 272 V C -0.839 175.318 176.094 0.106 0.000 1.073 272 V CA -0.718 61.623 62.300 0.068 0.000 0.921 272 V CB 1.448 33.322 31.823 0.084 0.000 1.009 272 V HN 0.909 nan 8.190 nan 0.000 0.426 273 F N 2.727 122.776 119.950 0.165 0.000 2.507 273 F HA 0.883 5.411 4.527 0.001 0.000 0.327 273 F C -1.236 174.815 175.800 0.419 0.000 1.068 273 F CA -1.607 56.556 58.000 0.271 0.000 0.965 273 F CB 1.517 40.598 39.000 0.134 0.000 1.192 273 F HN 0.402 nan 8.300 nan 0.000 0.476 274 F N 2.409 122.688 119.950 0.547 0.000 2.518 274 F HA 0.818 5.345 4.527 0.001 0.000 0.323 274 F C -1.244 174.759 175.800 0.339 0.000 1.129 274 F CA -0.964 57.211 58.000 0.292 0.000 0.920 274 F CB 1.422 40.469 39.000 0.078 0.000 1.160 274 F HN 0.932 nan 8.300 nan 0.000 0.440 275 A N 5.568 128.152 122.820 -0.395 0.000 2.330 275 A HA 0.546 4.867 4.320 0.001 0.000 0.313 275 A C -2.289 174.971 177.584 -0.539 0.000 1.124 275 A CA -0.461 51.401 52.037 -0.292 0.000 0.774 275 A CB 0.565 19.531 19.000 -0.056 0.000 1.198 275 A HN 0.832 nan 8.150 nan 0.000 0.465 276 W N 3.472 124.498 121.300 -0.458 0.000 2.291 276 W HA 0.677 5.338 4.660 0.001 0.000 0.312 276 W C -0.524 175.907 176.519 -0.146 0.000 1.061 276 W CA -1.225 55.948 57.345 -0.286 0.000 1.296 276 W CB 0.914 30.326 29.460 -0.079 0.000 1.223 276 W HN 0.938 nan 8.180 nan 0.000 0.421 277 A N 5.452 128.322 122.820 0.083 0.000 2.386 277 A HA 0.633 4.954 4.320 0.001 0.000 0.311 277 A C -1.353 176.297 177.584 0.110 0.000 1.068 277 A CA -0.745 51.239 52.037 -0.088 0.000 0.743 277 A CB 1.807 20.573 19.000 -0.390 0.000 1.258 277 A HN 0.620 nan 8.150 nan 0.000 0.429 278 Q N 1.396 121.250 119.800 0.091 0.000 2.331 278 Q HA 0.353 4.694 4.340 0.001 0.000 0.267 278 Q C -0.626 175.436 176.000 0.103 0.000 1.006 278 Q CA -0.598 55.222 55.803 0.028 0.000 0.818 278 Q CB 1.204 29.835 28.738 -0.177 0.000 1.276 278 Q HN 0.695 nan 8.270 nan 0.000 0.450 279 K N 3.228 123.638 120.400 0.016 0.000 2.402 279 K HA 0.156 4.476 4.320 0.001 0.000 0.285 279 K C -0.777 175.714 176.600 -0.181 0.000 1.054 279 K CA -0.103 56.032 56.287 -0.254 0.000 1.001 279 K CB 0.532 32.867 32.500 -0.275 0.000 0.946 279 K HN 0.456 nan 8.250 nan 0.000 0.473 280 V N 0.000 119.808 119.914 -0.177 0.000 2.409 280 V HA 0.000 4.121 4.120 0.001 0.000 0.244 280 V CA 0.000 62.228 62.300 -0.119 0.000 1.235 280 V CB 0.000 31.771 31.823 -0.087 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556