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 1qx0_1_A DATA FIRST_RESID 2 DATA SEQUENCE LSHXVLTRQD IGRAASYYED GADDYYXXXX DASEWQGKGA EELGLSGEVD DATA SEQUENCE SKRFRELLAG NIGEGHRIXR SATRQDSKER IGLDLTFSAP KSVSLQALVA DATA SEQUENCE GDAEIIKAHD RAVARTLEQA EARAQARQKI QGKTRIETTG NLVIGKFRHE DATA SEQUENCE TSRERDPQLH THAVILNXTK RSDGQWRALK NDEIVKATRY LGAVYNAELA DATA SEQUENCE HELQKLGYQL RYGKDGNFDL AHIDRQQIEG FSKRTEQIAE WYAARGLDPN DATA SEQUENCE SVSLEQKQAA KVLSRAKKTS VDREALRAEW QATAKELGID FS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.705 176.870 -0.274 0.000 1.165 2 L CA 0.000 54.610 54.840 -0.384 0.000 0.813 2 L CB 0.000 41.808 42.059 -0.418 0.000 0.961 3 S N 3.553 119.071 115.700 -0.304 0.000 2.600 3 S HA 0.815 5.286 4.470 0.002 0.000 0.300 3 S C -0.589 173.902 174.600 -0.181 0.000 1.087 3 S CA -0.653 57.405 58.200 -0.237 0.000 0.965 3 S CB 2.206 65.273 63.200 -0.220 0.000 1.089 3 S HN 0.878 nan 8.310 nan 0.000 0.496 7 L N 4.495 125.769 121.223 0.084 0.000 2.295 7 L HA 0.872 5.213 4.340 0.002 0.000 0.285 7 L C 0.679 177.571 176.870 0.037 0.000 1.035 7 L CA 0.421 55.300 54.840 0.065 0.000 0.806 7 L CB 1.619 43.725 42.059 0.079 0.000 1.214 7 L HN 1.030 nan 8.230 nan 0.000 0.426 8 T N -0.379 114.188 114.554 0.021 0.000 2.841 8 T HA 0.460 4.811 4.350 0.002 0.000 0.276 8 T C 1.171 175.865 174.700 -0.009 0.000 1.003 8 T CA -0.671 61.433 62.100 0.008 0.000 0.995 8 T CB 1.383 70.257 68.868 0.010 0.000 1.260 8 T HN 0.425 nan 8.240 nan 0.000 0.581 9 R N 0.639 121.132 120.500 -0.013 0.000 2.119 9 R HA -0.191 4.150 4.340 0.002 0.000 0.246 9 R C 2.670 178.953 176.300 -0.028 0.000 1.146 9 R CA 2.518 58.605 56.100 -0.023 0.000 0.962 9 R CB -0.760 29.529 30.300 -0.018 0.000 0.863 9 R HN 0.874 nan 8.270 nan 0.000 0.442 10 Q N -0.711 119.076 119.800 -0.021 0.000 2.291 10 Q HA -0.151 4.191 4.340 0.002 0.000 0.206 10 Q C 0.320 176.299 176.000 -0.034 0.000 0.976 10 Q CA 1.642 57.431 55.803 -0.024 0.000 0.875 10 Q CB 0.062 28.790 28.738 -0.016 0.000 0.927 10 Q HN 0.374 nan 8.270 nan 0.000 0.450 11 D N 0.785 121.165 120.400 -0.034 0.000 2.339 11 D HA 0.062 4.703 4.640 0.002 0.000 0.217 11 D C 1.598 177.848 176.300 -0.084 0.000 1.050 11 D CA 0.030 54.001 54.000 -0.049 0.000 0.856 11 D CB 0.110 40.898 40.800 -0.020 0.000 0.922 11 D HN 0.315 nan 8.370 nan 0.000 0.518 12 I N 1.276 121.799 120.570 -0.077 0.000 2.423 12 I HA -0.186 3.985 4.170 0.002 0.000 0.254 12 I C 2.118 178.164 176.117 -0.117 0.000 1.151 12 I CA 1.063 62.304 61.300 -0.099 0.000 1.421 12 I CB 0.135 38.085 38.000 -0.084 0.000 1.079 12 I HN -0.032 nan 8.210 nan 0.000 0.431 13 G N 1.180 109.915 108.800 -0.108 0.000 2.404 13 G HA2 -0.272 3.689 3.960 0.002 0.000 0.215 13 G HA3 -0.272 3.689 3.960 0.002 0.000 0.215 13 G C 1.593 176.387 174.900 -0.177 0.000 1.174 13 G CA 0.887 45.919 45.100 -0.113 0.000 0.780 13 G HN 0.467 nan 8.290 nan 0.000 0.537 14 R N 0.672 121.032 120.500 -0.233 0.000 2.075 14 R HA 0.431 4.772 4.340 0.002 0.000 0.226 14 R C 2.680 178.482 176.300 -0.831 0.000 1.114 14 R CA 1.306 57.166 56.100 -0.401 0.000 0.972 14 R CB -0.864 29.256 30.300 -0.300 0.000 0.869 14 R HN 0.182 nan 8.270 nan 0.000 0.437 15 A N 1.647 124.085 122.820 -0.638 0.000 1.917 15 A HA -0.110 4.211 4.320 0.002 0.000 0.219 15 A C 2.461 179.891 177.584 -0.257 0.000 1.182 15 A CA 1.957 53.665 52.037 -0.549 0.000 0.633 15 A CB -0.955 17.972 19.000 -0.122 0.000 0.819 15 A HN 0.525 nan 8.150 nan 0.000 0.448 16 A N -0.425 122.316 122.820 -0.131 0.000 2.123 16 A HA 0.153 4.475 4.320 0.002 0.000 0.214 16 A C 2.114 179.713 177.584 0.026 0.000 1.152 16 A CA 1.511 53.606 52.037 0.097 0.000 0.728 16 A CB -0.530 18.502 19.000 0.053 0.000 0.814 16 A HN 1.004 nan 8.150 nan 0.000 0.464 17 S N -1.650 113.947 115.700 -0.173 0.000 2.605 17 S HA 0.084 4.555 4.470 0.002 0.000 0.217 17 S C 0.855 175.416 174.600 -0.065 0.000 0.958 17 S CA -0.208 57.936 58.200 -0.093 0.000 0.919 17 S CB -0.694 62.435 63.200 -0.118 0.000 0.780 17 S HN 0.414 nan 8.310 nan 0.000 0.507 18 Y N 1.115 121.277 120.300 -0.230 0.000 2.680 18 Y HA 0.149 4.701 4.550 0.002 0.000 0.303 18 Y C 1.005 176.723 175.900 -0.304 0.000 1.166 18 Y CA -0.776 57.102 58.100 -0.369 0.000 1.344 18 Y CB -1.232 36.711 38.460 -0.862 0.000 1.002 18 Y HN 0.435 nan 8.280 nan 0.000 0.537 19 Y N -0.567 119.681 120.300 -0.087 0.000 2.420 19 Y HA -0.087 4.464 4.550 0.002 0.000 0.292 19 Y C 2.121 178.042 175.900 0.035 0.000 1.119 19 Y CA 0.675 58.800 58.100 0.041 0.000 1.229 19 Y CB -0.080 38.381 38.460 0.002 0.000 1.026 19 Y HN 0.158 nan 8.280 nan 0.000 0.554 20 E N -0.130 120.152 120.200 0.136 0.000 2.031 20 E HA -0.202 4.149 4.350 0.002 0.000 0.193 20 E C 0.535 177.108 176.600 -0.046 0.000 0.994 20 E CA 1.212 57.637 56.400 0.041 0.000 0.800 20 E CB -0.222 29.488 29.700 0.017 0.000 0.752 20 E HN 0.199 nan 8.360 nan 0.000 0.447 21 D N -0.506 119.780 120.400 -0.191 0.000 2.545 21 D HA 0.068 4.709 4.640 0.002 0.000 0.227 21 D C 0.319 176.423 176.300 -0.327 0.000 1.150 21 D CA 0.274 54.085 54.000 -0.315 0.000 1.046 21 D CB 0.038 40.571 40.800 -0.446 0.000 1.098 21 D HN 0.251 nan 8.370 nan 0.000 0.502 22 G N 1.256 110.008 108.800 -0.081 0.000 4.397 22 G HA2 0.061 4.022 3.960 0.002 0.000 0.149 22 G HA3 0.061 4.022 3.960 0.002 0.000 0.149 22 G C 1.070 176.009 174.900 0.064 0.000 0.854 22 G CA 0.421 45.541 45.100 0.034 0.000 0.842 22 G HN 0.443 nan 8.290 nan 0.000 0.432 23 A N 0.866 123.716 122.820 0.050 0.000 1.929 23 A HA 0.153 4.474 4.320 0.002 0.000 0.216 23 A C 1.643 179.248 177.584 0.035 0.000 1.176 23 A CA 1.915 53.986 52.037 0.056 0.000 0.628 23 A CB -0.161 18.868 19.000 0.048 0.000 0.816 23 A HN 0.200 nan 8.150 nan 0.000 0.444 24 D N -0.294 120.098 120.400 -0.014 0.000 2.340 24 D HA -0.021 4.620 4.640 0.002 0.000 0.220 24 D C 0.506 176.720 176.300 -0.144 0.000 1.039 24 D CA 0.206 54.155 54.000 -0.085 0.000 0.866 24 D CB -0.041 40.677 40.800 -0.136 0.000 0.913 24 D HN 0.272 nan 8.370 nan 0.000 0.523 25 D N 0.027 120.414 120.400 -0.022 0.000 2.133 25 D HA -0.189 4.452 4.640 0.002 0.000 0.195 25 D C 0.739 177.097 176.300 0.097 0.000 0.997 25 D CA 1.048 55.064 54.000 0.026 0.000 0.840 25 D CB 0.046 40.907 40.800 0.103 0.000 0.947 25 D HN 0.416 nan 8.370 nan 0.000 0.452 26 Y N -3.935 116.329 120.300 -0.061 0.000 4.911 26 Y HA -0.354 4.197 4.550 0.002 0.000 0.278 26 Y C -0.127 175.550 175.900 -0.370 0.000 0.869 26 Y CA -0.218 57.762 58.100 -0.199 0.000 1.736 26 Y CB -1.237 37.074 38.460 -0.249 0.000 1.151 26 Y HN 0.059 nan 8.280 nan 0.000 0.489 33 A N -0.026 122.795 122.820 0.002 0.000 2.066 33 A HA 0.182 4.503 4.320 0.002 0.000 0.218 33 A C 1.106 178.619 177.584 -0.119 0.000 1.157 33 A CA 0.682 52.714 52.037 -0.008 0.000 0.670 33 A CB 0.327 19.370 19.000 0.072 0.000 0.804 33 A HN 0.304 nan 8.150 nan 0.000 0.453 34 S N -0.465 115.123 115.700 -0.188 0.000 2.475 34 S HA 0.569 5.040 4.470 0.002 0.000 0.298 34 S C -0.573 173.772 174.600 -0.425 0.000 1.119 34 S CA -0.519 57.414 58.200 -0.445 0.000 1.085 34 S CB 1.423 64.368 63.200 -0.424 0.000 1.028 34 S HN 0.498 nan 8.310 nan 0.000 0.489 35 E N 1.289 121.140 120.200 -0.582 0.000 2.354 35 E HA 0.211 4.562 4.350 0.002 0.000 0.283 35 E C -1.610 174.745 176.600 -0.409 0.000 0.938 35 E CA -0.589 55.575 56.400 -0.395 0.000 0.777 35 E CB 1.054 30.626 29.700 -0.214 0.000 1.222 35 E HN 0.611 nan 8.360 nan 0.000 0.423 36 W N 2.423 123.630 121.300 -0.154 0.000 2.190 36 W HA 0.251 4.913 4.660 0.002 0.000 0.330 36 W C 0.463 176.937 176.519 -0.074 0.000 1.299 36 W CA -0.040 57.246 57.345 -0.098 0.000 1.215 36 W CB 0.892 30.333 29.460 -0.032 0.000 1.147 36 W HN 0.378 nan 8.180 nan 0.000 0.563 37 Q N 1.676 121.622 119.800 0.244 0.000 2.379 37 Q HA 0.626 4.967 4.340 0.002 0.000 0.278 37 Q C -0.480 175.609 176.000 0.148 0.000 1.068 37 Q CA -0.556 55.331 55.803 0.140 0.000 0.816 37 Q CB 2.288 31.060 28.738 0.057 0.000 1.387 37 Q HN 0.744 nan 8.270 nan 0.000 0.413 38 G N 2.091 110.953 108.800 0.102 0.000 2.528 38 G HA2 -0.105 3.856 3.960 0.002 0.000 0.681 38 G HA3 -0.105 3.856 3.960 0.002 0.000 0.681 38 G C -0.229 174.716 174.900 0.075 0.000 1.340 38 G CA -0.342 44.814 45.100 0.093 0.000 0.855 38 G HN 0.610 nan 8.290 nan 0.000 0.649 39 K N 0.534 120.971 120.400 0.062 0.000 2.103 39 K HA -0.124 4.198 4.320 0.002 0.000 0.207 39 K C 2.713 179.357 176.600 0.073 0.000 1.048 39 K CA 1.714 58.030 56.287 0.048 0.000 0.930 39 K CB -0.196 32.320 32.500 0.026 0.000 0.716 39 K HN 0.740 nan 8.250 nan 0.000 0.444 40 G N 1.538 110.408 108.800 0.116 0.000 2.440 40 G HA2 -0.267 3.694 3.960 0.002 0.000 0.218 40 G HA3 -0.267 3.694 3.960 0.002 0.000 0.218 40 G C 1.697 176.718 174.900 0.202 0.000 1.154 40 G CA 1.048 46.295 45.100 0.245 0.000 0.767 40 G HN 0.368 nan 8.290 nan 0.000 0.552 41 A N 0.594 123.464 122.820 0.083 0.000 1.877 41 A HA -0.024 4.297 4.320 0.002 0.000 0.216 41 A C 2.157 179.690 177.584 -0.085 0.000 1.186 41 A CA 1.907 53.902 52.037 -0.070 0.000 0.620 41 A CB -0.434 18.549 19.000 -0.028 0.000 0.822 41 A HN 0.422 nan 8.150 nan 0.000 0.443 42 E N -0.824 119.372 120.200 -0.007 0.000 2.058 42 E HA -0.258 4.093 4.350 0.002 0.000 0.194 42 E C 2.069 178.674 176.600 0.008 0.000 0.997 42 E CA 1.503 57.901 56.400 -0.004 0.000 0.801 42 E CB -0.120 29.592 29.700 0.018 0.000 0.746 42 E HN 0.723 nan 8.360 nan 0.000 0.450 43 E N 0.871 121.104 120.200 0.055 0.000 2.160 43 E HA -0.166 4.186 4.350 0.002 0.000 0.195 43 E C 1.657 178.316 176.600 0.098 0.000 0.991 43 E CA 1.022 57.481 56.400 0.099 0.000 0.810 43 E CB -0.139 29.664 29.700 0.172 0.000 0.742 43 E HN 0.218 nan 8.360 nan 0.000 0.466 44 L N -0.984 120.263 121.223 0.041 0.000 2.592 44 L HA 0.275 4.616 4.340 0.002 0.000 0.227 44 L C 1.304 178.102 176.870 -0.120 0.000 1.127 44 L CA 0.299 55.101 54.840 -0.062 0.000 0.884 44 L CB 0.051 41.995 42.059 -0.192 0.000 1.065 44 L HN 0.470 nan 8.230 nan 0.000 0.457 45 G N 0.602 109.345 108.800 -0.094 0.000 2.148 45 G HA2 -0.281 3.680 3.960 0.002 0.000 0.254 45 G HA3 -0.281 3.680 3.960 0.002 0.000 0.254 45 G C 0.131 174.937 174.900 -0.156 0.000 0.981 45 G CA -0.195 44.850 45.100 -0.091 0.000 0.670 45 G HN 0.235 nan 8.290 nan 0.000 0.528 46 L N 1.153 122.195 121.223 -0.302 0.000 2.265 46 L HA 0.688 5.029 4.340 0.002 0.000 0.288 46 L C 0.468 177.153 176.870 -0.308 0.000 1.058 46 L CA -0.212 54.274 54.840 -0.590 0.000 0.809 46 L CB 1.736 42.966 42.059 -1.382 0.000 1.179 46 L HN 0.183 nan 8.230 nan 0.000 0.429 47 S N 1.615 117.319 115.700 0.006 0.000 2.541 47 S HA 0.802 5.273 4.470 0.002 0.000 0.271 47 S C 0.028 174.840 174.600 0.352 0.000 1.133 47 S CA 0.315 58.637 58.200 0.203 0.000 0.876 47 S CB 1.617 64.871 63.200 0.091 0.000 1.105 47 S HN 1.057 nan 8.310 nan 0.000 0.470 48 G N 3.186 112.141 108.800 0.258 0.000 2.528 48 G HA2 -0.232 3.730 3.960 0.002 0.000 0.262 48 G HA3 -0.232 3.730 3.960 0.002 0.000 0.262 48 G C -0.160 174.784 174.900 0.073 0.000 1.200 48 G CA 0.338 45.523 45.100 0.142 0.000 0.951 48 G HN 1.021 nan 8.290 nan 0.000 0.566 49 E N -0.277 119.933 120.200 0.017 0.000 2.502 49 E HA 0.294 4.646 4.350 0.002 0.000 0.261 49 E C 0.568 177.039 176.600 -0.215 0.000 0.974 49 E CA -0.127 56.218 56.400 -0.093 0.000 0.936 49 E CB 0.395 30.096 29.700 0.001 0.000 0.926 49 E HN 0.501 nan 8.360 nan 0.000 0.459 50 V N 4.735 124.327 119.914 -0.536 0.000 2.508 50 V HA -0.030 4.091 4.120 0.002 0.000 0.281 50 V C 0.177 176.220 176.094 -0.085 0.000 1.041 50 V CA 0.054 61.819 62.300 -0.891 0.000 1.016 50 V CB 1.111 32.201 31.823 -1.223 0.000 0.984 50 V HN 0.736 nan 8.190 nan 0.000 0.478 51 D N 3.408 123.934 120.400 0.210 0.000 2.316 51 D HA 0.181 4.823 4.640 0.002 0.000 0.245 51 D C 1.421 177.918 176.300 0.329 0.000 1.171 51 D CA 0.336 54.512 54.000 0.293 0.000 0.856 51 D CB 1.380 42.375 40.800 0.325 0.000 1.090 51 D HN 0.593 nan 8.370 nan 0.000 0.476 52 S N 4.038 119.847 115.700 0.181 0.000 2.374 52 S HA -0.339 4.133 4.470 0.002 0.000 0.227 52 S C 1.831 176.527 174.600 0.160 0.000 1.037 52 S CA 1.428 59.656 58.200 0.047 0.000 1.024 52 S CB -0.323 62.547 63.200 -0.549 0.000 0.861 52 S HN 0.617 nan 8.310 nan 0.000 0.456 53 K N 1.065 121.533 120.400 0.114 0.000 2.009 53 K HA -0.095 4.226 4.320 0.002 0.000 0.210 53 K C 2.543 179.248 176.600 0.174 0.000 1.049 53 K CA 1.531 57.884 56.287 0.110 0.000 0.929 53 K CB -0.274 32.271 32.500 0.076 0.000 0.714 53 K HN 0.341 nan 8.250 nan 0.000 0.440 54 R N -0.283 120.370 120.500 0.254 0.000 2.115 54 R HA -0.036 4.306 4.340 0.002 0.000 0.230 54 R C 2.021 178.562 176.300 0.401 0.000 1.111 54 R CA 1.342 57.612 56.100 0.284 0.000 0.976 54 R CB -0.530 29.960 30.300 0.316 0.000 0.870 54 R HN 0.369 nan 8.270 nan 0.000 0.445 55 F N 0.381 120.545 119.950 0.356 0.000 2.134 55 F HA -0.192 4.336 4.527 0.002 0.000 0.299 55 F C 2.214 178.144 175.800 0.217 0.000 1.097 55 F CA 1.416 59.638 58.000 0.370 0.000 1.264 55 F CB 0.025 39.254 39.000 0.383 0.000 1.001 55 F HN -0.024 nan 8.300 nan 0.000 0.479 56 R N 0.340 120.928 120.500 0.146 0.000 2.073 56 R HA -0.170 4.171 4.340 0.002 0.000 0.234 56 R C 2.161 178.435 176.300 -0.044 0.000 1.134 56 R CA 1.972 58.062 56.100 -0.016 0.000 0.952 56 R CB -0.318 29.998 30.300 0.028 0.000 0.850 56 R HN 0.400 nan 8.270 nan 0.000 0.433 57 E N 0.332 120.541 120.200 0.015 0.000 2.038 57 E HA -0.221 4.131 4.350 0.002 0.000 0.195 57 E C 2.071 178.651 176.600 -0.034 0.000 1.000 57 E CA 1.361 57.758 56.400 -0.005 0.000 0.803 57 E CB -0.129 29.582 29.700 0.018 0.000 0.750 57 E HN 0.281 nan 8.360 nan 0.000 0.448 58 L N 0.704 121.919 121.223 -0.014 0.000 2.012 58 L HA -0.225 4.116 4.340 0.002 0.000 0.210 58 L C 2.571 179.388 176.870 -0.088 0.000 1.073 58 L CA 0.923 55.740 54.840 -0.038 0.000 0.748 58 L CB -0.508 41.583 42.059 0.054 0.000 0.891 58 L HN 0.202 nan 8.230 nan 0.000 0.431 59 L N -0.053 121.055 121.223 -0.191 0.000 2.081 59 L HA -0.230 4.112 4.340 0.002 0.000 0.212 59 L C 2.409 179.210 176.870 -0.116 0.000 1.080 59 L CA 1.272 55.982 54.840 -0.218 0.000 0.754 59 L CB -0.611 41.238 42.059 -0.350 0.000 0.893 59 L HN 0.277 nan 8.230 nan 0.000 0.433 60 A N -0.471 122.294 122.820 -0.093 0.000 2.302 60 A HA 0.332 4.653 4.320 0.002 0.000 0.219 60 A C 1.599 179.155 177.584 -0.047 0.000 1.243 60 A CA 0.544 52.545 52.037 -0.061 0.000 0.856 60 A CB -0.598 18.371 19.000 -0.052 0.000 0.893 60 A HN 0.516 nan 8.150 nan 0.000 0.491 61 G N 0.138 108.908 108.800 -0.050 0.000 2.249 61 G HA2 -0.304 3.657 3.960 0.002 0.000 0.273 61 G HA3 -0.304 3.657 3.960 0.002 0.000 0.273 61 G C -0.021 174.847 174.900 -0.054 0.000 1.036 61 G CA 0.347 45.422 45.100 -0.042 0.000 0.824 61 G HN 0.774 nan 8.290 nan 0.000 0.504 62 N N 0.186 118.848 118.700 -0.063 0.000 2.527 62 N HA 0.345 5.086 4.740 0.002 0.000 0.236 62 N C 1.484 176.933 175.510 -0.102 0.000 0.999 62 N CA -1.040 51.971 53.050 -0.066 0.000 0.935 62 N CB 0.148 38.608 38.487 -0.046 0.000 1.132 62 N HN -0.012 nan 8.380 nan 0.000 0.511 63 I N 2.730 123.214 120.570 -0.143 0.000 2.676 63 I HA -0.032 4.139 4.170 0.002 0.000 0.259 63 I C 1.929 177.959 176.117 -0.144 0.000 1.194 63 I CA 1.101 62.263 61.300 -0.230 0.000 1.473 63 I CB -1.300 36.477 38.000 -0.372 0.000 1.096 63 I HN 0.878 nan 8.210 nan 0.000 0.443 64 G N 0.993 109.746 108.800 -0.078 0.000 2.196 64 G HA2 -0.376 3.585 3.960 0.002 0.000 0.268 64 G HA3 -0.376 3.585 3.960 0.002 0.000 0.268 64 G C 0.985 175.868 174.900 -0.028 0.000 0.975 64 G CA 1.058 46.131 45.100 -0.044 0.000 0.648 64 G HN 0.359 nan 8.290 nan 0.000 0.538 65 E N -0.481 119.701 120.200 -0.031 0.000 1.997 65 E HA 0.302 4.653 4.350 0.002 0.000 0.196 65 E C 2.536 179.147 176.600 0.018 0.000 0.990 65 E CA 1.867 58.261 56.400 -0.010 0.000 0.845 65 E CB -0.368 29.325 29.700 -0.013 0.000 0.795 65 E HN 0.487 nan 8.360 nan 0.000 0.479 66 G N -1.782 107.049 108.800 0.051 0.000 2.692 66 G HA2 0.008 3.970 3.960 0.002 0.000 0.201 66 G HA3 0.008 3.970 3.960 0.002 0.000 0.201 66 G C 0.065 175.035 174.900 0.116 0.000 1.063 66 G CA -0.237 44.906 45.100 0.072 0.000 0.790 66 G HN 0.109 nan 8.290 nan 0.000 0.599 67 H N 1.385 120.451 119.070 -0.006 0.000 2.660 67 H HA 0.472 5.030 4.556 0.002 0.000 0.374 67 H C 0.971 176.294 175.328 -0.009 0.000 1.291 67 H CA -0.368 55.682 56.048 0.003 0.000 1.437 67 H CB 0.646 30.423 29.762 0.025 0.000 1.509 67 H HN 0.150 nan 8.280 nan 0.000 0.614 68 R N 1.856 122.147 120.500 -0.348 0.000 2.560 68 R HA 0.254 4.595 4.340 0.002 0.000 0.270 68 R C 0.305 176.543 176.300 -0.102 0.000 1.074 68 R CA -0.584 55.381 56.100 -0.225 0.000 1.140 68 R CB 0.689 30.812 30.300 -0.295 0.000 1.073 68 R HN 0.451 nan 8.270 nan 0.000 0.527 72 S N 0.504 116.209 115.700 0.009 0.000 2.400 72 S HA -0.152 4.319 4.470 0.002 0.000 0.232 72 S C 2.056 176.659 174.600 0.006 0.000 1.025 72 S CA 1.158 59.360 58.200 0.002 0.000 0.993 72 S CB -0.023 63.174 63.200 -0.005 0.000 0.808 72 S HN 0.392 nan 8.310 nan 0.000 0.478 73 A N 1.487 124.314 122.820 0.012 0.000 2.178 73 A HA 0.108 4.429 4.320 0.002 0.000 0.218 73 A C 1.313 178.904 177.584 0.012 0.000 1.157 73 A CA 1.010 53.054 52.037 0.013 0.000 0.689 73 A CB -1.339 17.671 19.000 0.018 0.000 0.787 73 A HN 0.492 nan 8.150 nan 0.000 0.465 74 T N 1.820 116.381 114.554 0.012 0.000 2.822 74 T HA 0.122 4.473 4.350 0.002 0.000 0.288 74 T C 0.560 175.264 174.700 0.007 0.000 0.991 74 T CA 0.158 62.264 62.100 0.011 0.000 1.176 74 T CB -0.039 68.834 68.868 0.010 0.000 0.951 74 T HN 0.451 nan 8.240 nan 0.000 0.526 75 R N 2.595 123.100 120.500 0.007 0.000 2.698 75 R HA -0.008 4.333 4.340 0.002 0.000 0.266 75 R C 1.627 177.930 176.300 0.004 0.000 1.026 75 R CA -0.233 55.870 56.100 0.006 0.000 1.102 75 R CB 0.349 30.653 30.300 0.006 0.000 0.978 75 R HN 0.592 nan 8.270 nan 0.000 0.436 76 Q N 1.412 121.213 119.800 0.003 0.000 2.311 76 Q HA -0.113 4.228 4.340 0.002 0.000 0.203 76 Q C 0.788 176.790 176.000 0.002 0.000 0.954 76 Q CA 1.221 57.025 55.803 0.001 0.000 0.885 76 Q CB 0.076 28.814 28.738 0.000 0.000 0.963 76 Q HN 0.662 nan 8.270 nan 0.000 0.471 77 D N -0.248 120.154 120.400 0.003 0.000 2.363 77 D HA -0.041 4.601 4.640 0.002 0.000 0.226 77 D C 0.332 176.634 176.300 0.004 0.000 1.020 77 D CA 0.114 54.116 54.000 0.003 0.000 0.892 77 D CB 0.024 40.827 40.800 0.004 0.000 0.900 77 D HN 0.015 nan 8.370 nan 0.000 0.531 78 S N -1.568 114.135 115.700 0.005 0.000 2.632 78 S HA 0.543 5.014 4.470 0.002 0.000 0.289 78 S C -0.523 174.081 174.600 0.006 0.000 1.115 78 S CA -1.174 57.029 58.200 0.007 0.000 0.889 78 S CB 2.098 65.303 63.200 0.008 0.000 1.116 78 S HN -0.054 nan 8.310 nan 0.000 0.486 79 K N 1.226 121.631 120.400 0.008 0.000 2.276 79 K HA 0.239 4.560 4.320 0.002 0.000 0.283 79 K C 0.083 176.688 176.600 0.008 0.000 1.044 79 K CA -0.343 55.949 56.287 0.007 0.000 0.944 79 K CB 0.798 33.303 32.500 0.009 0.000 1.012 79 K HN 0.687 nan 8.250 nan 0.000 0.472 80 E N 3.250 123.453 120.200 0.005 0.000 2.414 80 E HA -0.049 4.303 4.350 0.002 0.000 0.263 80 E C -0.710 175.895 176.600 0.008 0.000 1.000 80 E CA 0.063 56.466 56.400 0.005 0.000 0.914 80 E CB 0.634 30.334 29.700 -0.001 0.000 0.948 80 E HN 0.316 nan 8.360 nan 0.000 0.444 81 R N 4.190 124.698 120.500 0.014 0.000 2.295 81 R HA 0.241 4.582 4.340 0.002 0.000 0.324 81 R C 0.838 177.149 176.300 0.019 0.000 0.968 81 R CA -0.155 55.957 56.100 0.021 0.000 0.837 81 R CB 0.752 31.069 30.300 0.029 0.000 1.133 81 R HN 0.634 nan 8.270 nan 0.000 0.450 82 I N -1.351 119.228 120.570 0.015 0.000 3.968 82 I HA 0.446 4.617 4.170 0.002 0.000 0.328 82 I C 0.635 176.765 176.117 0.022 0.000 1.290 82 I CA 0.012 61.312 61.300 -0.000 0.000 1.163 82 I CB 0.710 38.690 38.000 -0.034 0.000 1.024 82 I HN 0.664 nan 8.210 nan 0.000 0.413 83 G N 1.420 110.253 108.800 0.056 0.000 2.344 83 G HA2 0.386 4.348 3.960 0.002 0.000 0.282 83 G HA3 0.386 4.348 3.960 0.002 0.000 0.282 83 G C -2.415 172.553 174.900 0.112 0.000 1.281 83 G CA -0.546 44.611 45.100 0.096 0.000 0.877 83 G HN 0.092 nan 8.290 nan 0.000 0.494 84 L N 0.914 122.225 121.223 0.146 0.000 2.491 84 L HA 0.674 5.015 4.340 0.002 0.000 0.267 84 L C -1.432 175.548 176.870 0.182 0.000 0.971 84 L CA -0.668 54.257 54.840 0.143 0.000 0.857 84 L CB 1.840 43.965 42.059 0.109 0.000 1.226 84 L HN 0.624 nan 8.230 nan 0.000 0.408 85 D N 5.071 125.585 120.400 0.192 0.000 2.280 85 D HA 0.357 4.998 4.640 0.002 0.000 0.243 85 D C -1.031 175.351 176.300 0.138 0.000 1.129 85 D CA 0.076 54.203 54.000 0.211 0.000 0.848 85 D CB 0.793 41.748 40.800 0.257 0.000 1.107 85 D HN 0.534 nan 8.370 nan 0.000 0.471 86 L N 3.746 125.032 121.223 0.105 0.000 2.294 86 L HA 0.344 4.686 4.340 0.002 0.000 0.283 86 L C 0.077 176.855 176.870 -0.153 0.000 1.015 86 L CA -0.610 54.194 54.840 -0.059 0.000 0.831 86 L CB 1.672 43.698 42.059 -0.054 0.000 1.217 86 L HN 0.261 nan 8.230 nan 0.000 0.420 87 T N 3.355 117.744 114.554 -0.275 0.000 2.770 87 T HA 0.478 4.830 4.350 0.002 0.000 0.297 87 T C -0.403 174.052 174.700 -0.409 0.000 0.997 87 T CA -0.201 61.739 62.100 -0.268 0.000 0.949 87 T CB 0.222 68.947 68.868 -0.237 0.000 0.941 87 T HN 0.079 nan 8.240 nan 0.000 0.457 88 F N 2.064 121.844 119.950 -0.283 0.000 2.410 88 F HA 0.481 5.009 4.527 0.002 0.000 0.349 88 F C 0.941 176.573 175.800 -0.281 0.000 1.117 88 F CA -0.612 57.122 58.000 -0.444 0.000 1.104 88 F CB 1.325 39.921 39.000 -0.672 0.000 1.122 88 F HN 0.354 nan 8.300 nan 0.000 0.483 89 S N 2.172 117.795 115.700 -0.129 0.000 2.519 89 S HA 0.745 5.216 4.470 0.002 0.000 0.309 89 S C -0.219 174.442 174.600 0.101 0.000 1.100 89 S CA -0.839 57.364 58.200 0.004 0.000 1.059 89 S CB 1.538 64.691 63.200 -0.079 0.000 1.008 89 S HN 0.762 nan 8.310 nan 0.000 0.478 90 A N 4.283 127.193 122.820 0.150 0.000 2.386 90 A HA 0.623 4.944 4.320 0.002 0.000 0.248 90 A C -2.435 175.134 177.584 -0.025 0.000 1.082 90 A CA -1.265 50.864 52.037 0.154 0.000 0.789 90 A CB -0.646 18.389 19.000 0.057 0.000 1.025 90 A HN 0.498 nan 8.150 nan 0.000 0.490 91 P HA 0.044 nan 4.420 nan 0.000 0.266 91 P C 0.532 177.734 177.300 -0.164 0.000 1.193 91 P CA -0.116 62.857 63.100 -0.211 0.000 0.770 91 P CB 0.546 32.002 31.700 -0.408 0.000 0.836 92 K N 2.861 123.176 120.400 -0.143 0.000 2.020 92 K HA -0.207 4.114 4.320 0.002 0.000 0.212 92 K C 1.975 178.478 176.600 -0.163 0.000 1.050 92 K CA 2.535 58.741 56.287 -0.136 0.000 0.929 92 K CB -1.194 31.252 32.500 -0.090 0.000 0.714 92 K HN 0.521 nan 8.250 nan 0.000 0.443 93 S N -0.670 114.940 115.700 -0.150 0.000 2.400 93 S HA -0.126 4.345 4.470 0.002 0.000 0.232 93 S C 2.069 176.570 174.600 -0.165 0.000 1.025 93 S CA 1.436 59.543 58.200 -0.155 0.000 0.993 93 S CB -0.698 62.403 63.200 -0.165 0.000 0.808 93 S HN 0.077 nan 8.310 nan 0.000 0.478 94 V N 1.787 121.601 119.914 -0.166 0.000 2.379 94 V HA -0.106 4.015 4.120 0.002 0.000 0.245 94 V C 2.876 178.862 176.094 -0.180 0.000 1.044 94 V CA 1.995 64.197 62.300 -0.163 0.000 1.036 94 V CB -1.003 30.753 31.823 -0.112 0.000 0.664 94 V HN 0.570 nan 8.190 nan 0.000 0.453 95 S N 0.121 115.704 115.700 -0.196 0.000 2.356 95 S HA -0.153 4.318 4.470 0.002 0.000 0.223 95 S C 1.896 176.316 174.600 -0.299 0.000 1.032 95 S CA 1.258 59.315 58.200 -0.238 0.000 1.005 95 S CB -0.380 62.670 63.200 -0.251 0.000 0.867 95 S HN 0.307 nan 8.310 nan 0.000 0.449 96 L N 1.684 122.714 121.223 -0.322 0.000 1.990 96 L HA -0.157 4.184 4.340 0.002 0.000 0.213 96 L C 2.617 179.327 176.870 -0.268 0.000 1.072 96 L CA 1.808 56.441 54.840 -0.346 0.000 0.755 96 L CB -1.206 40.722 42.059 -0.219 0.000 0.889 96 L HN 0.262 nan 8.230 nan 0.000 0.432 97 Q N -1.146 118.555 119.800 -0.165 0.000 2.124 97 Q HA -0.113 4.228 4.340 0.002 0.000 0.202 97 Q C 2.136 178.009 176.000 -0.211 0.000 0.977 97 Q CA 1.762 57.450 55.803 -0.192 0.000 0.850 97 Q CB -0.182 28.473 28.738 -0.139 0.000 0.901 97 Q HN 0.499 nan 8.270 nan 0.000 0.429 98 A N -0.622 122.092 122.820 -0.175 0.000 1.897 98 A HA -0.010 4.312 4.320 0.002 0.000 0.215 98 A C 1.798 179.368 177.584 -0.024 0.000 1.181 98 A CA 1.199 53.172 52.037 -0.107 0.000 0.620 98 A CB -0.232 18.690 19.000 -0.130 0.000 0.821 98 A HN 0.413 nan 8.150 nan 0.000 0.443 99 L N -1.427 119.752 121.223 -0.073 0.000 2.575 99 L HA 0.087 4.428 4.340 0.002 0.000 0.228 99 L C 1.928 178.874 176.870 0.126 0.000 1.075 99 L CA 0.109 54.993 54.840 0.073 0.000 0.867 99 L CB 0.351 42.401 42.059 -0.015 0.000 1.097 99 L HN 0.195 nan 8.230 nan 0.000 0.485 100 V N -0.237 119.610 119.914 -0.111 0.000 2.490 100 V HA 0.104 4.225 4.120 0.002 0.000 0.238 100 V C 2.494 178.440 176.094 -0.246 0.000 1.056 100 V CA 1.371 63.634 62.300 -0.062 0.000 1.075 100 V CB -0.350 31.370 31.823 -0.172 0.000 0.746 100 V HN 0.300 nan 8.190 nan 0.000 0.479 101 A N -0.013 122.400 122.820 -0.679 0.000 2.066 101 A HA 0.310 4.632 4.320 0.002 0.000 0.218 101 A C 1.755 179.198 177.584 -0.236 0.000 1.157 101 A CA 1.210 52.835 52.037 -0.686 0.000 0.670 101 A CB -0.778 17.552 19.000 -1.118 0.000 0.804 101 A HN 1.509 nan 8.150 nan 0.000 0.453 102 G N -0.091 108.631 108.800 -0.131 0.000 2.470 102 G HA2 -0.131 3.831 3.960 0.002 0.000 0.286 102 G HA3 -0.131 3.831 3.960 0.002 0.000 0.286 102 G C -0.545 174.388 174.900 0.055 0.000 1.115 102 G CA 0.233 45.350 45.100 0.028 0.000 1.122 102 G HN 0.523 nan 8.290 nan 0.000 0.522 103 D N 0.404 120.828 120.400 0.039 0.000 2.472 103 D HA 0.641 5.282 4.640 0.002 0.000 0.234 103 D C 1.292 177.605 176.300 0.022 0.000 1.088 103 D CA 0.216 54.247 54.000 0.052 0.000 0.882 103 D CB 0.808 41.652 40.800 0.074 0.000 1.037 103 D HN 0.458 nan 8.370 nan 0.000 0.520 104 A N 3.956 126.800 122.820 0.040 0.000 2.019 104 A HA -0.140 4.181 4.320 0.002 0.000 0.219 104 A C 1.731 179.248 177.584 -0.110 0.000 1.164 104 A CA 0.977 52.961 52.037 -0.089 0.000 0.644 104 A CB -0.102 18.929 19.000 0.051 0.000 0.805 104 A HN 0.461 nan 8.150 nan 0.000 0.449 105 E N 0.202 120.388 120.200 -0.024 0.000 2.204 105 E HA -0.099 4.253 4.350 0.002 0.000 0.194 105 E C 1.781 178.376 176.600 -0.008 0.000 0.989 105 E CA 0.714 57.110 56.400 -0.007 0.000 0.824 105 E CB -0.436 29.284 29.700 0.032 0.000 0.756 105 E HN 0.758 nan 8.360 nan 0.000 0.477 106 I N 0.584 121.145 120.570 -0.015 0.000 2.353 106 I HA -0.208 3.964 4.170 0.002 0.000 0.248 106 I C 1.929 178.012 176.117 -0.056 0.000 1.119 106 I CA 0.466 61.750 61.300 -0.028 0.000 1.417 106 I CB -0.222 37.740 38.000 -0.064 0.000 1.078 106 I HN 0.061 nan 8.210 nan 0.000 0.421 107 I N 1.212 121.692 120.570 -0.150 0.000 2.151 107 I HA -0.332 3.839 4.170 0.002 0.000 0.243 107 I C 2.521 178.599 176.117 -0.065 0.000 1.080 107 I CA 1.734 62.925 61.300 -0.182 0.000 1.339 107 I CB -1.277 36.450 38.000 -0.454 0.000 1.039 107 I HN 0.293 nan 8.210 nan 0.000 0.409 108 K N 0.849 121.202 120.400 -0.079 0.000 2.057 108 K HA -0.123 4.198 4.320 0.002 0.000 0.206 108 K C 2.245 178.837 176.600 -0.014 0.000 1.050 108 K CA 1.355 57.616 56.287 -0.044 0.000 0.935 108 K CB -0.018 32.456 32.500 -0.043 0.000 0.715 108 K HN 0.248 nan 8.250 nan 0.000 0.439 109 A N 0.664 123.485 122.820 0.001 0.000 1.892 109 A HA -0.277 4.044 4.320 0.002 0.000 0.218 109 A C 1.969 179.567 177.584 0.023 0.000 1.188 109 A CA 2.225 54.270 52.037 0.012 0.000 0.631 109 A CB -1.002 18.014 19.000 0.025 0.000 0.822 109 A HN 0.649 nan 8.150 nan 0.000 0.447 110 H N -0.308 118.740 119.070 -0.036 0.000 2.326 110 H HA -0.091 4.466 4.556 0.002 0.000 0.301 110 H C 1.612 176.944 175.328 0.006 0.000 1.081 110 H CA 1.838 57.896 56.048 0.017 0.000 1.334 110 H CB -0.150 29.625 29.762 0.022 0.000 1.385 110 H HN 0.387 nan 8.280 nan 0.000 0.504 111 D N 0.249 120.620 120.400 -0.049 0.000 2.104 111 D HA -0.140 4.501 4.640 0.002 0.000 0.194 111 D C 2.317 178.516 176.300 -0.168 0.000 0.994 111 D CA 1.197 55.114 54.000 -0.137 0.000 0.830 111 D CB -0.202 40.562 40.800 -0.060 0.000 0.959 111 D HN 0.431 nan 8.370 nan 0.000 0.452 112 R N 0.538 120.974 120.500 -0.107 0.000 2.081 112 R HA -0.029 4.312 4.340 0.002 0.000 0.235 112 R C 2.297 178.524 176.300 -0.121 0.000 1.131 112 R CA 1.270 57.315 56.100 -0.092 0.000 0.960 112 R CB -0.322 29.949 30.300 -0.049 0.000 0.856 112 R HN 0.112 nan 8.270 nan 0.000 0.436 113 A N 0.711 123.449 122.820 -0.137 0.000 1.972 113 A HA -0.089 4.232 4.320 0.002 0.000 0.219 113 A C 2.346 179.843 177.584 -0.145 0.000 1.169 113 A CA 1.212 53.169 52.037 -0.133 0.000 0.635 113 A CB -0.344 18.507 19.000 -0.249 0.000 0.810 113 A HN 0.109 nan 8.150 nan 0.000 0.446 114 V N -0.239 119.475 119.914 -0.334 0.000 2.307 114 V HA -0.202 3.919 4.120 0.002 0.000 0.245 114 V C 3.051 178.862 176.094 -0.473 0.000 1.045 114 V CA 1.831 63.689 62.300 -0.737 0.000 1.024 114 V CB -1.283 30.050 31.823 -0.816 0.000 0.651 114 V HN 0.593 nan 8.190 nan 0.000 0.449 115 A N 0.195 122.847 122.820 -0.279 0.000 1.877 115 A HA -0.228 4.093 4.320 0.002 0.000 0.216 115 A C 2.387 179.908 177.584 -0.105 0.000 1.186 115 A CA 1.888 53.828 52.037 -0.162 0.000 0.620 115 A CB -0.515 18.418 19.000 -0.112 0.000 0.822 115 A HN 0.502 nan 8.150 nan 0.000 0.443 116 R N -0.957 119.487 120.500 -0.092 0.000 2.081 116 R HA -0.096 4.245 4.340 0.002 0.000 0.235 116 R C 2.279 178.568 176.300 -0.019 0.000 1.131 116 R CA 1.818 57.891 56.100 -0.046 0.000 0.960 116 R CB -0.949 29.326 30.300 -0.043 0.000 0.856 116 R HN 0.542 nan 8.270 nan 0.000 0.436 117 T N 1.948 116.483 114.554 -0.032 0.000 2.720 117 T HA -0.102 4.249 4.350 0.002 0.000 0.268 117 T C 1.938 176.693 174.700 0.092 0.000 1.037 117 T CA 1.053 63.189 62.100 0.060 0.000 1.144 117 T CB -0.173 68.779 68.868 0.140 0.000 0.864 117 T HN 0.141 nan 8.240 nan 0.000 0.444 118 L N 0.578 121.810 121.223 0.015 0.000 2.131 118 L HA -0.105 4.236 4.340 0.002 0.000 0.210 118 L C 2.749 179.662 176.870 0.072 0.000 1.092 118 L CA 1.347 56.229 54.840 0.071 0.000 0.759 118 L CB -0.517 41.551 42.059 0.015 0.000 0.903 118 L HN 0.347 nan 8.230 nan 0.000 0.435 119 E N -0.384 119.842 120.200 0.042 0.000 2.110 119 E HA -0.250 4.101 4.350 0.002 0.000 0.193 119 E C 2.221 178.859 176.600 0.062 0.000 0.988 119 E CA 1.062 57.488 56.400 0.044 0.000 0.804 119 E CB 0.022 29.737 29.700 0.025 0.000 0.745 119 E HN 0.572 nan 8.360 nan 0.000 0.458 120 Q N -0.294 119.555 119.800 0.083 0.000 2.187 120 Q HA -0.036 4.306 4.340 0.002 0.000 0.199 120 Q C 2.179 178.253 176.000 0.122 0.000 0.957 120 Q CA 0.866 56.736 55.803 0.111 0.000 0.857 120 Q CB 0.034 28.865 28.738 0.155 0.000 0.929 120 Q HN 0.193 nan 8.270 nan 0.000 0.453 121 A N 1.424 124.323 122.820 0.132 0.000 1.933 121 A HA -0.235 4.086 4.320 0.002 0.000 0.218 121 A C 1.898 179.537 177.584 0.092 0.000 1.175 121 A CA 1.517 53.629 52.037 0.125 0.000 0.628 121 A CB -0.383 18.709 19.000 0.153 0.000 0.814 121 A HN 0.387 nan 8.150 nan 0.000 0.444 122 E N -0.179 120.071 120.200 0.083 0.000 2.107 122 E HA -0.049 4.302 4.350 0.002 0.000 0.191 122 E C 2.017 178.645 176.600 0.047 0.000 0.982 122 E CA 0.738 57.178 56.400 0.067 0.000 0.809 122 E CB -0.226 29.512 29.700 0.063 0.000 0.756 122 E HN 0.537 nan 8.360 nan 0.000 0.459 123 A N 0.840 123.687 122.820 0.045 0.000 2.131 123 A HA -0.153 4.169 4.320 0.002 0.000 0.220 123 A C 1.954 179.551 177.584 0.022 0.000 1.158 123 A CA 1.181 53.236 52.037 0.029 0.000 0.665 123 A CB -0.296 18.724 19.000 0.033 0.000 0.795 123 A HN 0.155 nan 8.150 nan 0.000 0.460 124 R N -0.950 119.569 120.500 0.031 0.000 2.334 124 R HA 0.320 4.661 4.340 0.002 0.000 0.212 124 R C 0.678 176.990 176.300 0.020 0.000 0.897 124 R CA 0.350 56.462 56.100 0.021 0.000 1.056 124 R CB 0.111 30.427 30.300 0.028 0.000 1.046 124 R HN 0.392 nan 8.270 nan 0.000 0.513 125 A N 1.943 124.780 122.820 0.029 0.000 2.566 125 A HA -0.001 4.320 4.320 0.002 0.000 0.245 125 A C -0.140 177.451 177.584 0.012 0.000 1.056 125 A CA 0.673 52.728 52.037 0.029 0.000 0.757 125 A CB 0.165 19.188 19.000 0.039 0.000 0.979 125 A HN 0.219 nan 8.150 nan 0.000 0.508 126 Q N 0.109 119.916 119.800 0.012 0.000 2.451 126 Q HA 0.730 5.071 4.340 0.002 0.000 0.281 126 Q C -0.679 175.324 176.000 0.005 0.000 1.099 126 Q CA -0.704 55.100 55.803 0.001 0.000 0.806 126 Q CB 2.557 31.294 28.738 -0.001 0.000 1.419 126 Q HN 1.013 nan 8.270 nan 0.000 0.427 127 A N 1.137 123.955 122.820 -0.004 0.000 2.566 127 A HA 0.804 5.125 4.320 0.002 0.000 0.292 127 A C -1.272 176.310 177.584 -0.003 0.000 1.112 127 A CA -0.746 51.292 52.037 0.002 0.000 0.707 127 A CB 1.529 20.526 19.000 -0.005 0.000 1.302 127 A HN 0.657 nan 8.150 nan 0.000 0.409 128 R N 0.066 120.568 120.500 0.004 0.000 2.573 128 R HA 0.665 5.006 4.340 0.002 0.000 0.272 128 R C -0.423 175.877 176.300 -0.000 0.000 1.009 128 R CA -0.350 55.750 56.100 0.001 0.000 1.059 128 R CB 1.149 31.453 30.300 0.006 0.000 1.112 128 R HN 0.758 nan 8.270 nan 0.000 0.517 129 Q N 1.049 120.847 119.800 -0.003 0.000 2.263 129 Q HA 0.243 4.585 4.340 0.002 0.000 0.262 129 Q C -1.583 174.416 176.000 -0.001 0.000 0.984 129 Q CA -0.685 55.116 55.803 -0.003 0.000 0.813 129 Q CB 1.626 30.357 28.738 -0.011 0.000 1.299 129 Q HN 0.377 nan 8.270 nan 0.000 0.428 130 K N 4.807 125.209 120.400 0.003 0.000 2.211 130 K HA 0.503 4.824 4.320 0.002 0.000 0.275 130 K C -1.209 175.393 176.600 0.002 0.000 1.024 130 K CA -0.460 55.829 56.287 0.003 0.000 0.887 130 K CB 0.756 33.260 32.500 0.005 0.000 1.084 130 K HN 0.646 nan 8.250 nan 0.000 0.463 131 I N 4.578 125.148 120.570 0.000 0.000 2.439 131 I HA 0.094 4.265 4.170 0.002 0.000 0.285 131 I C -0.257 175.860 176.117 0.000 0.000 1.021 131 I CA -0.504 60.796 61.300 -0.000 0.000 1.091 131 I CB 1.911 39.909 38.000 -0.003 0.000 1.242 131 I HN 0.704 nan 8.210 nan 0.000 0.439 132 Q N 4.607 124.408 119.800 0.001 0.000 2.453 132 Q HA -0.241 4.100 4.340 0.002 0.000 0.294 132 Q C 1.068 177.069 176.000 0.001 0.000 1.295 132 Q CA 1.202 57.006 55.803 0.001 0.000 0.853 132 Q CB -1.304 27.434 28.738 0.000 0.000 1.193 132 Q HN 1.269 nan 8.270 nan 0.000 0.461 133 G N -0.512 108.289 108.800 0.002 0.000 2.253 133 G HA2 -0.361 3.600 3.960 0.002 0.000 0.251 133 G HA3 -0.361 3.600 3.960 0.002 0.000 0.251 133 G C 0.162 175.063 174.900 0.001 0.000 0.998 133 G CA 0.541 45.642 45.100 0.002 0.000 0.621 133 G HN 0.328 nan 8.290 nan 0.000 0.524 134 K N 1.913 122.313 120.400 0.000 0.000 2.285 134 K HA 0.508 4.829 4.320 0.002 0.000 0.286 134 K C -0.191 176.408 176.600 -0.001 0.000 1.072 134 K CA -0.020 56.266 56.287 -0.001 0.000 0.913 134 K CB 0.376 32.875 32.500 -0.002 0.000 1.067 134 K HN 0.114 nan 8.250 nan 0.000 0.479 135 T N 4.494 119.048 114.554 -0.001 0.000 2.780 135 T HA 0.310 4.661 4.350 0.002 0.000 0.294 135 T C -0.231 174.467 174.700 -0.003 0.000 0.949 135 T CA -0.502 61.597 62.100 -0.001 0.000 1.074 135 T CB 0.790 69.659 68.868 0.001 0.000 0.910 135 T HN 0.470 nan 8.240 nan 0.000 0.501 136 R N 1.975 122.473 120.500 -0.004 0.000 2.664 136 R HA 0.616 4.958 4.340 0.002 0.000 0.286 136 R C -0.537 175.758 176.300 -0.007 0.000 0.967 136 R CA -0.616 55.480 56.100 -0.007 0.000 0.933 136 R CB 1.429 31.724 30.300 -0.009 0.000 1.146 136 R HN 0.587 nan 8.270 nan 0.000 0.468 137 I N 1.455 122.020 120.570 -0.009 0.000 2.321 137 I HA 0.231 4.403 4.170 0.002 0.000 0.291 137 I C -0.047 176.062 176.117 -0.013 0.000 0.998 137 I CA -0.163 61.131 61.300 -0.009 0.000 1.227 137 I CB 1.400 39.395 38.000 -0.008 0.000 1.368 137 I HN 0.505 nan 8.210 nan 0.000 0.466 138 E N 5.273 125.464 120.200 -0.016 0.000 2.176 138 E HA 0.316 4.667 4.350 0.002 0.000 0.267 138 E C -1.035 175.552 176.600 -0.022 0.000 0.893 138 E CA -0.634 55.753 56.400 -0.022 0.000 0.761 138 E CB 1.451 31.134 29.700 -0.029 0.000 1.133 138 E HN 0.469 nan 8.360 nan 0.000 0.409 139 T N 3.527 118.068 114.554 -0.022 0.000 2.769 139 T HA 0.031 4.383 4.350 0.002 0.000 0.293 139 T C 1.222 175.904 174.700 -0.030 0.000 0.931 139 T CA 0.260 62.348 62.100 -0.020 0.000 1.139 139 T CB 0.727 69.585 68.868 -0.017 0.000 0.881 139 T HN 0.631 nan 8.240 nan 0.000 0.532 140 T N 0.073 114.607 114.554 -0.033 0.000 3.051 140 T HA 0.257 4.608 4.350 0.002 0.000 0.255 140 T C 1.913 176.585 174.700 -0.047 0.000 1.085 140 T CA 0.407 62.474 62.100 -0.056 0.000 1.109 140 T CB -0.171 68.652 68.868 -0.076 0.000 0.921 140 T HN 0.898 nan 8.240 nan 0.000 0.488 141 G N 2.511 111.298 108.800 -0.022 0.000 2.203 141 G HA2 -0.295 3.666 3.960 0.002 0.000 0.263 141 G HA3 -0.295 3.666 3.960 0.002 0.000 0.263 141 G C -0.190 174.708 174.900 -0.003 0.000 1.012 141 G CA 0.404 45.498 45.100 -0.009 0.000 0.749 141 G HN 1.130 nan 8.290 nan 0.000 0.512 142 N N -1.229 117.468 118.700 -0.005 0.000 2.310 142 N HA 0.732 5.473 4.740 0.002 0.000 0.292 142 N C -0.713 174.835 175.510 0.063 0.000 1.049 142 N CA -1.158 51.902 53.050 0.016 0.000 0.849 142 N CB 1.923 40.395 38.487 -0.025 0.000 1.532 142 N HN 0.165 nan 8.380 nan 0.000 0.479 143 L N 1.166 122.450 121.223 0.103 0.000 2.333 143 L HA 0.685 5.026 4.340 0.002 0.000 0.263 143 L C -0.851 176.130 176.870 0.184 0.000 1.014 143 L CA -1.495 53.433 54.840 0.148 0.000 0.820 143 L CB 2.372 44.511 42.059 0.133 0.000 1.352 143 L HN 0.380 nan 8.230 nan 0.000 0.421 144 V N 3.148 123.193 119.914 0.218 0.000 2.347 144 V HA 0.475 4.596 4.120 0.002 0.000 0.280 144 V C -0.225 176.040 176.094 0.284 0.000 1.021 144 V CA -0.259 62.173 62.300 0.220 0.000 0.847 144 V CB 1.395 33.319 31.823 0.168 0.000 0.990 144 V HN 0.436 nan 8.190 nan 0.000 0.444 145 I N 3.892 124.653 120.570 0.319 0.000 2.447 145 I HA 0.617 4.789 4.170 0.002 0.000 0.287 145 I C 0.615 176.930 176.117 0.330 0.000 1.023 145 I CA -0.471 61.014 61.300 0.307 0.000 1.083 145 I CB 2.066 40.178 38.000 0.186 0.000 1.245 145 I HN 0.665 nan 8.210 nan 0.000 0.434 146 G N 5.550 114.501 108.800 0.251 0.000 2.347 146 G HA2 0.498 4.460 3.960 0.002 0.000 0.314 146 G HA3 0.498 4.460 3.960 0.002 0.000 0.314 146 G C -0.577 173.965 174.900 -0.596 0.000 1.126 146 G CA -0.564 44.329 45.100 -0.345 0.000 0.929 146 G HN 0.517 nan 8.290 nan 0.000 0.441 147 K N 1.823 121.726 120.400 -0.828 0.000 2.185 147 K HA 0.439 4.760 4.320 0.002 0.000 0.269 147 K C -1.350 174.627 176.600 -1.038 0.000 0.987 147 K CA -0.392 55.514 56.287 -0.634 0.000 0.865 147 K CB 1.871 34.158 32.500 -0.355 0.000 1.090 147 K HN 0.398 nan 8.250 nan 0.000 0.450 148 F N 2.107 121.890 119.950 -0.279 0.000 2.513 148 F HA 0.339 4.867 4.527 0.002 0.000 0.358 148 F C 0.346 175.915 175.800 -0.385 0.000 1.118 148 F CA -0.864 56.931 58.000 -0.342 0.000 1.037 148 F CB 1.279 40.058 39.000 -0.368 0.000 1.276 148 F HN 0.269 nan 8.300 nan 0.000 0.446 149 R N 3.440 123.870 120.500 -0.117 0.000 2.308 149 R HA 0.435 4.776 4.340 0.002 0.000 0.305 149 R C -0.932 175.390 176.300 0.037 0.000 1.053 149 R CA -0.184 55.854 56.100 -0.104 0.000 0.957 149 R CB 0.594 30.873 30.300 -0.035 0.000 1.022 149 R HN 0.780 nan 8.270 nan 0.000 0.461 150 H N 1.547 120.436 119.070 -0.301 0.000 2.834 150 H HA 0.209 4.767 4.556 0.002 0.000 0.369 150 H C -0.229 174.877 175.328 -0.370 0.000 1.174 150 H CA -0.878 54.956 56.048 -0.357 0.000 1.165 150 H CB 2.363 31.774 29.762 -0.585 0.000 1.820 150 H HN 0.641 nan 8.280 nan 0.000 0.558 151 E N 0.263 120.454 120.200 -0.015 0.000 2.606 151 E HA 0.072 4.423 4.350 0.002 0.000 0.224 151 E C -0.353 176.328 176.600 0.135 0.000 0.930 151 E CA 0.073 56.504 56.400 0.052 0.000 1.125 151 E CB 1.344 31.132 29.700 0.147 0.000 1.123 151 E HN 0.560 nan 8.360 nan 0.000 0.522 152 T N -0.998 113.674 114.554 0.196 0.000 2.903 152 T HA 0.473 4.824 4.350 0.002 0.000 0.299 152 T C 0.037 174.883 174.700 0.242 0.000 1.093 152 T CA -0.808 61.431 62.100 0.232 0.000 1.002 152 T CB 1.976 71.001 68.868 0.260 0.000 1.127 152 T HN -0.015 nan 8.240 nan 0.000 0.488 153 S N 1.599 117.394 115.700 0.158 0.000 2.669 153 S HA 0.371 4.842 4.470 0.002 0.000 0.270 153 S C 1.218 175.874 174.600 0.092 0.000 1.225 153 S CA -0.996 57.259 58.200 0.092 0.000 0.991 153 S CB 0.814 64.036 63.200 0.037 0.000 0.987 153 S HN 0.814 nan 8.310 nan 0.000 0.552 154 R N 0.240 120.771 120.500 0.051 0.000 2.249 154 R HA -0.005 4.336 4.340 0.002 0.000 0.230 154 R C 0.902 177.231 176.300 0.048 0.000 1.121 154 R CA 1.073 57.200 56.100 0.044 0.000 0.997 154 R CB -0.171 30.139 30.300 0.017 0.000 0.867 154 R HN 0.628 nan 8.270 nan 0.000 0.465 155 E N 0.304 120.537 120.200 0.056 0.000 2.463 155 E HA 0.039 4.390 4.350 0.002 0.000 0.193 155 E C -0.066 176.605 176.600 0.117 0.000 1.041 155 E CA -0.139 56.302 56.400 0.067 0.000 0.879 155 E CB 0.518 30.248 29.700 0.051 0.000 0.997 155 E HN -0.005 nan 8.360 nan 0.000 0.478 156 R N 0.801 121.390 120.500 0.149 0.000 3.936 156 R HA -0.117 4.224 4.340 0.002 0.000 0.366 156 R C -0.585 175.956 176.300 0.402 0.000 1.158 156 R CA 0.552 56.798 56.100 0.244 0.000 0.969 156 R CB -1.922 28.492 30.300 0.191 0.000 1.504 156 R HN 0.141 nan 8.270 nan 0.000 0.538 157 D N 0.525 121.072 120.400 0.244 0.000 2.357 157 D HA 0.173 4.814 4.640 0.002 0.000 0.242 157 D C -2.148 174.085 176.300 -0.112 0.000 1.153 157 D CA -1.348 52.733 54.000 0.134 0.000 0.918 157 D CB 0.441 41.292 40.800 0.085 0.000 1.181 157 D HN -0.075 nan 8.370 nan 0.000 0.435 158 P HA 0.091 nan 4.420 nan 0.000 0.267 158 P C -0.583 176.507 177.300 -0.350 0.000 1.205 158 P CA 0.198 62.768 63.100 -0.883 0.000 0.765 158 P CB 0.421 31.308 31.700 -1.356 0.000 0.828 159 Q N 3.280 122.984 119.800 -0.160 0.000 3.660 159 Q HA 0.297 4.639 4.340 0.002 0.000 0.194 159 Q C -1.908 174.137 176.000 0.074 0.000 0.872 159 Q CA -0.439 55.351 55.803 -0.023 0.000 0.756 159 Q CB -0.193 28.579 28.738 0.058 0.000 1.443 159 Q HN 0.207 nan 8.270 nan 0.000 0.460 160 L N 5.703 126.877 121.223 -0.081 0.000 2.456 160 L HA 0.431 4.772 4.340 0.002 0.000 0.277 160 L C -0.924 175.849 176.870 -0.161 0.000 1.124 160 L CA 0.603 55.320 54.840 -0.205 0.000 0.880 160 L CB -0.081 41.766 42.059 -0.354 0.000 1.192 160 L HN 0.664 nan 8.230 nan 0.000 0.463 161 H N 1.631 120.577 119.070 -0.206 0.000 3.016 161 H HA 0.607 5.164 4.556 0.002 0.000 0.362 161 H C -1.320 173.945 175.328 -0.106 0.000 1.233 161 H CA -0.933 55.029 56.048 -0.144 0.000 1.124 161 H CB 1.367 31.016 29.762 -0.187 0.000 1.850 161 H HN 0.391 nan 8.280 nan 0.000 0.549 162 T N 2.218 116.787 114.554 0.025 0.000 2.848 162 T HA 0.224 4.575 4.350 0.002 0.000 0.285 162 T C -0.599 173.999 174.700 -0.168 0.000 0.995 162 T CA -0.687 61.357 62.100 -0.093 0.000 0.970 162 T CB 0.803 69.694 68.868 0.037 0.000 0.976 162 T HN 0.493 nan 8.240 nan 0.000 0.441 163 H N 1.932 120.900 119.070 -0.171 0.000 2.705 163 H HA 0.476 5.033 4.556 0.002 0.000 0.291 163 H C -0.062 175.267 175.328 0.002 0.000 1.085 163 H CA -0.448 55.499 56.048 -0.169 0.000 1.357 163 H CB 0.862 30.273 29.762 -0.584 0.000 1.419 163 H HN 0.688 nan 8.280 nan 0.000 0.462 164 A N 4.968 127.906 122.820 0.196 0.000 2.366 164 A HA 0.302 4.624 4.320 0.002 0.000 0.322 164 A C 0.237 177.975 177.584 0.256 0.000 1.397 164 A CA -0.618 51.538 52.037 0.198 0.000 0.984 164 A CB -0.070 19.099 19.000 0.282 0.000 1.149 164 A HN 0.464 nan 8.150 nan 0.000 0.540 165 V N 5.317 125.431 119.914 0.334 0.000 2.372 165 V HA 0.128 4.250 4.120 0.002 0.000 0.261 165 V C 0.228 176.550 176.094 0.380 0.000 1.055 165 V CA 0.106 62.669 62.300 0.437 0.000 0.930 165 V CB 0.206 32.477 31.823 0.747 0.000 1.031 165 V HN 0.714 nan 8.190 nan 0.000 0.479 166 I N 6.294 127.035 120.570 0.286 0.000 2.379 166 I HA 0.187 4.359 4.170 0.002 0.000 0.290 166 I C 0.125 176.380 176.117 0.230 0.000 1.063 166 I CA -0.156 61.289 61.300 0.243 0.000 1.351 166 I CB 0.843 38.954 38.000 0.185 0.000 1.410 166 I HN 0.414 nan 8.210 nan 0.000 0.505 167 L N 6.525 127.895 121.223 0.245 0.000 2.452 167 L HA 0.102 4.443 4.340 0.002 0.000 0.267 167 L C 0.658 177.614 176.870 0.143 0.000 1.188 167 L CA 0.261 55.209 54.840 0.180 0.000 0.821 167 L CB 0.014 42.179 42.059 0.176 0.000 1.102 167 L HN 0.593 nan 8.230 nan 0.000 0.470 171 K N 3.898 123.869 120.400 -0.714 0.000 2.267 171 K HA 0.360 4.681 4.320 0.002 0.000 0.282 171 K C 0.479 176.792 176.600 -0.478 0.000 1.078 171 K CA -0.537 55.129 56.287 -1.035 0.000 0.903 171 K CB 0.483 32.169 32.500 -1.356 0.000 1.111 171 K HN 0.548 nan 8.250 nan 0.000 0.475 172 R N 1.121 121.415 120.500 -0.345 0.000 2.774 172 R HA -0.039 4.302 4.340 0.002 0.000 0.269 172 R C 1.387 177.574 176.300 -0.189 0.000 1.068 172 R CA -0.062 55.919 56.100 -0.198 0.000 1.180 172 R CB 0.398 30.620 30.300 -0.128 0.000 1.077 172 R HN 0.623 nan 8.270 nan 0.000 0.513 173 S N 0.866 116.491 115.700 -0.126 0.000 2.400 173 S HA -0.146 4.326 4.470 0.002 0.000 0.232 173 S C 1.131 175.674 174.600 -0.095 0.000 1.025 173 S CA 1.919 60.057 58.200 -0.102 0.000 0.993 173 S CB -0.239 62.918 63.200 -0.071 0.000 0.808 173 S HN 0.707 nan 8.310 nan 0.000 0.478 174 D N -0.529 119.817 120.400 -0.090 0.000 2.336 174 D HA 0.190 4.831 4.640 0.002 0.000 0.229 174 D C 1.254 177.497 176.300 -0.095 0.000 1.061 174 D CA 0.854 54.809 54.000 -0.075 0.000 0.875 174 D CB -0.814 39.954 40.800 -0.054 0.000 0.904 174 D HN 0.475 nan 8.370 nan 0.000 0.525 175 G N -0.306 108.408 108.800 -0.144 0.000 2.179 175 G HA2 -0.273 3.688 3.960 0.002 0.000 0.260 175 G HA3 -0.273 3.688 3.960 0.002 0.000 0.260 175 G C 0.048 174.823 174.900 -0.209 0.000 0.977 175 G CA -0.105 44.889 45.100 -0.178 0.000 0.641 175 G HN 0.391 nan 8.290 nan 0.000 0.533 176 Q N -0.599 119.096 119.800 -0.175 0.000 2.267 176 Q HA 0.419 4.760 4.340 0.002 0.000 0.255 176 Q C -0.170 175.732 176.000 -0.162 0.000 0.923 176 Q CA -0.374 55.367 55.803 -0.103 0.000 0.925 176 Q CB 0.795 29.516 28.738 -0.029 0.000 1.195 176 Q HN 0.427 nan 8.270 nan 0.000 0.417 177 W N 2.786 124.083 121.300 -0.005 0.000 2.287 177 W HA 0.264 4.925 4.660 0.002 0.000 0.313 177 W C 0.619 177.157 176.519 0.032 0.000 1.267 177 W CA -0.130 57.224 57.345 0.015 0.000 1.201 177 W CB 0.798 30.273 29.460 0.025 0.000 1.196 177 W HN 0.175 nan 8.180 nan 0.000 0.536 178 R N 1.886 122.531 120.500 0.241 0.000 2.808 178 R HA 0.614 4.955 4.340 0.002 0.000 0.272 178 R C -0.430 175.964 176.300 0.156 0.000 0.995 178 R CA -1.371 54.823 56.100 0.157 0.000 0.917 178 R CB 1.116 31.460 30.300 0.075 0.000 1.217 178 R HN 0.550 nan 8.270 nan 0.000 0.471 179 A N 1.595 124.482 122.820 0.113 0.000 2.555 179 A HA 0.101 4.422 4.320 0.002 0.000 0.233 179 A C -0.012 177.621 177.584 0.081 0.000 1.060 179 A CA -0.155 51.938 52.037 0.093 0.000 0.759 179 A CB -0.011 19.028 19.000 0.065 0.000 0.995 179 A HN 0.521 nan 8.150 nan 0.000 0.506 180 L N 1.840 123.112 121.223 0.083 0.000 2.410 180 L HA 0.212 4.553 4.340 0.002 0.000 0.273 180 L C 0.708 177.604 176.870 0.044 0.000 1.152 180 L CA 0.372 55.252 54.840 0.067 0.000 0.855 180 L CB 0.414 42.520 42.059 0.078 0.000 1.129 180 L HN 0.657 nan 8.230 nan 0.000 0.463 181 K N 3.847 124.266 120.400 0.031 0.000 2.310 181 K HA 0.077 4.398 4.320 0.002 0.000 0.290 181 K C 0.411 177.020 176.600 0.014 0.000 1.077 181 K CA -0.139 56.159 56.287 0.018 0.000 0.922 181 K CB 0.352 32.858 32.500 0.011 0.000 1.057 181 K HN 0.838 nan 8.250 nan 0.000 0.479 182 N N 2.950 121.655 118.700 0.008 0.000 2.280 182 N HA -0.077 4.664 4.740 0.002 0.000 0.192 182 N C 0.188 175.683 175.510 -0.026 0.000 1.109 182 N CA 0.266 53.315 53.050 -0.002 0.000 0.855 182 N CB 0.377 38.863 38.487 -0.003 0.000 0.974 182 N HN 0.440 nan 8.380 nan 0.000 0.482 183 D N 1.370 121.757 120.400 -0.021 0.000 2.127 183 D HA -0.192 4.449 4.640 0.002 0.000 0.190 183 D C 1.562 177.842 176.300 -0.033 0.000 1.000 183 D CA 1.477 55.459 54.000 -0.030 0.000 0.839 183 D CB -0.099 40.690 40.800 -0.018 0.000 0.955 183 D HN 0.350 nan 8.370 nan 0.000 0.446 184 E N -0.091 120.096 120.200 -0.021 0.000 2.150 184 E HA -0.085 4.266 4.350 0.002 0.000 0.193 184 E C 2.441 179.036 176.600 -0.009 0.000 0.985 184 E CA 0.386 56.775 56.400 -0.018 0.000 0.814 184 E CB -0.044 29.647 29.700 -0.014 0.000 0.752 184 E HN 0.439 nan 8.360 nan 0.000 0.466 185 I N 0.414 120.980 120.570 -0.007 0.000 2.233 185 I HA -0.203 3.969 4.170 0.002 0.000 0.243 185 I C 2.467 178.560 176.117 -0.040 0.000 1.093 185 I CA 0.586 61.889 61.300 0.005 0.000 1.380 185 I CB -0.362 37.651 38.000 0.022 0.000 1.067 185 I HN -0.095 nan 8.210 nan 0.000 0.413 186 V N 1.287 121.131 119.914 -0.117 0.000 2.255 186 V HA -0.297 3.824 4.120 0.002 0.000 0.247 186 V C 2.321 178.318 176.094 -0.161 0.000 1.051 186 V CA 1.975 64.104 62.300 -0.284 0.000 1.018 186 V CB -0.729 30.885 31.823 -0.348 0.000 0.641 186 V HN 0.389 nan 8.190 nan 0.000 0.445 187 K N 0.357 120.712 120.400 -0.074 0.000 2.362 187 K HA 0.043 4.364 4.320 0.002 0.000 0.200 187 K C 1.659 178.272 176.600 0.023 0.000 1.046 187 K CA 1.047 57.325 56.287 -0.015 0.000 0.952 187 K CB -0.212 32.279 32.500 -0.015 0.000 0.753 187 K HN 0.476 nan 8.250 nan 0.000 0.466 188 A N 0.770 123.609 122.820 0.031 0.000 2.370 188 A HA 0.061 4.382 4.320 0.002 0.000 0.238 188 A C 1.536 179.207 177.584 0.144 0.000 1.289 188 A CA 0.163 52.257 52.037 0.095 0.000 0.885 188 A CB -0.331 18.724 19.000 0.091 0.000 0.961 188 A HN 0.073 nan 8.150 nan 0.000 0.499 189 T N -0.162 114.457 114.554 0.107 0.000 2.684 189 T HA -0.182 4.170 4.350 0.002 0.000 0.267 189 T C 2.107 176.867 174.700 0.099 0.000 1.036 189 T CA 1.763 63.932 62.100 0.114 0.000 1.148 189 T CB -0.184 68.808 68.868 0.208 0.000 0.863 189 T HN 0.656 nan 8.240 nan 0.000 0.436 190 R N -0.572 119.996 120.500 0.113 0.000 2.075 190 R HA -0.091 4.250 4.340 0.002 0.000 0.232 190 R C 2.339 178.711 176.300 0.120 0.000 1.126 190 R CA 1.228 57.386 56.100 0.097 0.000 0.963 190 R CB -0.464 29.891 30.300 0.092 0.000 0.858 190 R HN 0.498 nan 8.270 nan 0.000 0.435 191 Y N 1.337 121.670 120.300 0.054 0.000 2.181 191 Y HA -0.188 4.363 4.550 0.002 0.000 0.288 191 Y C 1.864 177.815 175.900 0.085 0.000 1.146 191 Y CA 1.766 59.903 58.100 0.061 0.000 1.164 191 Y CB -0.200 38.289 38.460 0.048 0.000 0.982 191 Y HN 0.037 nan 8.280 nan 0.000 0.515 192 L N -0.516 120.799 121.223 0.153 0.000 2.083 192 L HA -0.150 4.191 4.340 0.002 0.000 0.209 192 L C 2.723 179.656 176.870 0.105 0.000 1.083 192 L CA 1.192 56.100 54.840 0.114 0.000 0.752 192 L CB -1.178 40.988 42.059 0.179 0.000 0.899 192 L HN 0.398 nan 8.230 nan 0.000 0.433 193 G N -0.365 108.475 108.800 0.068 0.000 2.422 193 G HA2 -0.199 3.762 3.960 0.002 0.000 0.218 193 G HA3 -0.199 3.762 3.960 0.002 0.000 0.218 193 G C 1.763 176.750 174.900 0.145 0.000 1.146 193 G CA 0.769 45.929 45.100 0.100 0.000 0.769 193 G HN 0.459 nan 8.290 nan 0.000 0.547 194 A N 0.142 122.982 122.820 0.033 0.000 1.929 194 A HA 0.178 4.499 4.320 0.002 0.000 0.216 194 A C 2.564 180.128 177.584 -0.034 0.000 1.176 194 A CA 1.497 53.536 52.037 0.004 0.000 0.628 194 A CB -0.450 18.515 19.000 -0.057 0.000 0.816 194 A HN 0.222 nan 8.150 nan 0.000 0.444 195 V N -1.027 118.807 119.914 -0.133 0.000 2.332 195 V HA -0.316 3.805 4.120 0.002 0.000 0.248 195 V C 2.379 178.514 176.094 0.068 0.000 1.055 195 V CA 2.232 64.484 62.300 -0.080 0.000 1.038 195 V CB -1.123 30.633 31.823 -0.113 0.000 0.651 195 V HN 0.748 nan 8.190 nan 0.000 0.450 196 Y N 1.383 121.723 120.300 0.067 0.000 2.145 196 Y HA -0.254 4.297 4.550 0.002 0.000 0.286 196 Y C 2.347 178.319 175.900 0.119 0.000 1.145 196 Y CA 2.116 60.280 58.100 0.107 0.000 1.148 196 Y CB -0.645 37.980 38.460 0.275 0.000 0.981 196 Y HN 0.316 nan 8.280 nan 0.000 0.507 197 N N -0.191 118.551 118.700 0.070 0.000 2.069 197 N HA -0.248 4.494 4.740 0.002 0.000 0.191 197 N C 2.007 177.588 175.510 0.118 0.000 1.031 197 N CA 1.111 54.224 53.050 0.105 0.000 0.852 197 N CB -0.352 38.277 38.487 0.237 0.000 1.018 197 N HN 0.509 nan 8.380 nan 0.000 0.423 198 A N 1.586 124.446 122.820 0.067 0.000 1.858 198 A HA -0.158 4.163 4.320 0.002 0.000 0.216 198 A C 1.971 179.559 177.584 0.006 0.000 1.190 198 A CA 1.280 53.340 52.037 0.038 0.000 0.617 198 A CB -0.422 18.576 19.000 -0.004 0.000 0.827 198 A HN 0.225 nan 8.150 nan 0.000 0.443 199 E N -0.521 119.658 120.200 -0.036 0.000 2.160 199 E HA -0.191 4.160 4.350 0.002 0.000 0.195 199 E C 1.952 178.523 176.600 -0.049 0.000 0.991 199 E CA 1.316 57.692 56.400 -0.041 0.000 0.810 199 E CB -0.419 29.242 29.700 -0.065 0.000 0.742 199 E HN 0.554 nan 8.360 nan 0.000 0.466 200 L N 0.747 121.880 121.223 -0.149 0.000 2.072 200 L HA 0.024 4.365 4.340 0.002 0.000 0.205 200 L C 2.240 179.100 176.870 -0.016 0.000 1.079 200 L CA 1.888 56.647 54.840 -0.134 0.000 0.752 200 L CB -0.708 41.152 42.059 -0.332 0.000 0.906 200 L HN 0.007 nan 8.230 nan 0.000 0.436 201 A N -0.924 121.861 122.820 -0.057 0.000 1.917 201 A HA -0.351 3.970 4.320 0.002 0.000 0.219 201 A C 2.315 179.834 177.584 -0.109 0.000 1.182 201 A CA 2.116 53.971 52.037 -0.302 0.000 0.633 201 A CB -1.200 17.571 19.000 -0.382 0.000 0.819 201 A HN 0.763 nan 8.150 nan 0.000 0.448 202 H N -0.509 118.503 119.070 -0.098 0.000 2.357 202 H HA -0.071 4.487 4.556 0.002 0.000 0.301 202 H C 1.972 177.274 175.328 -0.044 0.000 1.082 202 H CA 1.810 57.821 56.048 -0.061 0.000 1.342 202 H CB 0.044 29.777 29.762 -0.048 0.000 1.389 202 H HN 0.374 nan 8.280 nan 0.000 0.511 203 E N 0.435 120.623 120.200 -0.020 0.000 2.077 203 E HA -0.128 4.223 4.350 0.002 0.000 0.193 203 E C 2.524 179.099 176.600 -0.041 0.000 0.989 203 E CA 0.977 57.349 56.400 -0.047 0.000 0.800 203 E CB -0.246 29.456 29.700 0.002 0.000 0.746 203 E HN 0.537 nan 8.360 nan 0.000 0.452 204 L N 0.464 121.681 121.223 -0.009 0.000 2.072 204 L HA -0.160 4.181 4.340 0.002 0.000 0.205 204 L C 2.626 179.544 176.870 0.081 0.000 1.079 204 L CA 0.941 55.837 54.840 0.093 0.000 0.752 204 L CB -0.388 41.712 42.059 0.068 0.000 0.906 204 L HN 0.082 nan 8.230 nan 0.000 0.436 205 Q N 0.287 120.061 119.800 -0.043 0.000 2.152 205 Q HA -0.255 4.086 4.340 0.002 0.000 0.206 205 Q C 2.066 177.994 176.000 -0.119 0.000 0.985 205 Q CA 1.651 57.405 55.803 -0.080 0.000 0.863 205 Q CB -0.071 28.598 28.738 -0.115 0.000 0.904 205 Q HN 0.441 nan 8.270 nan 0.000 0.422 206 K N 0.127 120.423 120.400 -0.173 0.000 2.365 206 K HA -0.044 4.278 4.320 0.002 0.000 0.199 206 K C 1.660 178.197 176.600 -0.106 0.000 1.045 206 K CA 0.582 56.773 56.287 -0.160 0.000 0.962 206 K CB 0.136 32.521 32.500 -0.191 0.000 0.759 206 K HN 0.255 nan 8.250 nan 0.000 0.469 207 L N -0.293 120.887 121.223 -0.072 0.000 2.558 207 L HA 0.071 4.413 4.340 0.002 0.000 0.225 207 L C 1.088 177.800 176.870 -0.263 0.000 1.128 207 L CA 0.441 55.221 54.840 -0.100 0.000 0.868 207 L CB 0.016 42.100 42.059 0.041 0.000 1.006 207 L HN 0.433 nan 8.230 nan 0.000 0.454 208 G N -1.164 107.503 108.800 -0.221 0.000 2.144 208 G HA2 -0.282 3.679 3.960 0.002 0.000 0.218 208 G HA3 -0.282 3.679 3.960 0.002 0.000 0.218 208 G C -0.054 174.648 174.900 -0.329 0.000 0.988 208 G CA -0.521 44.419 45.100 -0.268 0.000 0.659 208 G HN 0.242 nan 8.290 nan 0.000 0.522 209 Y N 0.418 120.699 120.300 -0.030 0.000 2.301 209 Y HA 0.557 5.108 4.550 0.002 0.000 0.328 209 Y C 0.893 176.787 175.900 -0.010 0.000 1.242 209 Y CA -0.028 58.072 58.100 0.000 0.000 1.323 209 Y CB 0.841 39.328 38.460 0.046 0.000 1.266 209 Y HN 0.270 nan 8.280 nan 0.000 0.527 210 Q N 2.534 122.452 119.800 0.196 0.000 2.245 210 Q HA 0.567 4.908 4.340 0.002 0.000 0.256 210 Q C -1.772 174.285 176.000 0.094 0.000 0.942 210 Q CA -0.684 55.184 55.803 0.108 0.000 0.896 210 Q CB 0.960 29.752 28.738 0.089 0.000 1.272 210 Q HN 0.665 nan 8.270 nan 0.000 0.442 211 L N 3.461 124.683 121.223 -0.001 0.000 2.307 211 L HA 0.582 4.923 4.340 0.002 0.000 0.284 211 L C -0.184 176.648 176.870 -0.063 0.000 1.023 211 L CA -0.753 54.011 54.840 -0.128 0.000 0.810 211 L CB 1.617 43.368 42.059 -0.514 0.000 1.231 211 L HN 0.597 nan 8.230 nan 0.000 0.423 212 R N 2.539 123.017 120.500 -0.037 0.000 2.229 212 R HA 0.367 4.708 4.340 0.002 0.000 0.332 212 R C -1.442 174.865 176.300 0.010 0.000 0.989 212 R CA -0.447 55.673 56.100 0.033 0.000 0.842 212 R CB 0.679 31.007 30.300 0.046 0.000 1.119 212 R HN 0.431 nan 8.270 nan 0.000 0.456 213 Y N 1.561 121.926 120.300 0.108 0.000 2.320 213 Y HA 0.457 5.009 4.550 0.002 0.000 0.324 213 Y C 1.077 177.031 175.900 0.090 0.000 1.190 213 Y CA 0.192 58.371 58.100 0.131 0.000 1.215 213 Y CB 2.026 40.542 38.460 0.094 0.000 1.221 213 Y HN 0.723 nan 8.280 nan 0.000 0.486 214 G N 1.929 110.876 108.800 0.244 0.000 2.454 214 G HA2 0.285 4.247 3.960 0.002 0.000 0.329 214 G HA3 0.285 4.247 3.960 0.002 0.000 0.329 214 G C 0.154 175.130 174.900 0.127 0.000 1.177 214 G CA -0.937 44.246 45.100 0.140 0.000 0.951 214 G HN 0.674 nan 8.290 nan 0.000 0.485 215 K N 0.344 120.794 120.400 0.084 0.000 2.209 215 K HA -0.300 4.021 4.320 0.002 0.000 0.220 215 K C 0.814 177.453 176.600 0.065 0.000 1.002 215 K CA 2.237 58.562 56.287 0.062 0.000 0.947 215 K CB -0.529 31.997 32.500 0.044 0.000 0.891 215 K HN 0.445 nan 8.250 nan 0.000 0.476 216 D N 0.482 120.922 120.400 0.066 0.000 2.363 216 D HA 0.035 4.676 4.640 0.002 0.000 0.226 216 D C 0.979 177.332 176.300 0.089 0.000 1.020 216 D CA 1.150 55.187 54.000 0.062 0.000 0.892 216 D CB 0.093 40.919 40.800 0.045 0.000 0.900 216 D HN 0.655 nan 8.370 nan 0.000 0.531 217 G N 1.484 110.363 108.800 0.132 0.000 2.147 217 G HA2 -0.289 3.672 3.960 0.002 0.000 0.244 217 G HA3 -0.289 3.672 3.960 0.002 0.000 0.244 217 G C 0.073 175.128 174.900 0.259 0.000 1.005 217 G CA 0.071 45.290 45.100 0.198 0.000 0.713 217 G HN 0.337 nan 8.290 nan 0.000 0.515 218 N N -0.770 118.040 118.700 0.183 0.000 2.476 218 N HA 0.840 5.581 4.740 0.002 0.000 0.276 218 N C -0.284 175.288 175.510 0.105 0.000 1.204 218 N CA -0.243 52.855 53.050 0.080 0.000 0.974 218 N CB 0.804 39.269 38.487 -0.037 0.000 1.204 218 N HN 0.510 nan 8.380 nan 0.000 0.543 219 F N -1.983 117.897 119.950 -0.116 0.000 2.645 219 F HA 0.600 5.128 4.527 0.002 0.000 0.310 219 F C -1.596 174.078 175.800 -0.209 0.000 1.102 219 F CA -1.001 56.823 58.000 -0.293 0.000 0.952 219 F CB 1.553 40.075 39.000 -0.797 0.000 1.326 219 F HN 0.182 nan 8.300 nan 0.000 0.456 220 D N 1.924 122.330 120.400 0.010 0.000 2.490 220 D HA 0.415 5.057 4.640 0.002 0.000 0.232 220 D C -0.639 175.703 176.300 0.069 0.000 1.053 220 D CA -0.512 53.479 54.000 -0.016 0.000 0.914 220 D CB 2.890 43.638 40.800 -0.086 0.000 1.431 220 D HN 0.607 nan 8.370 nan 0.000 0.483 221 L N 1.687 122.911 121.223 0.003 0.000 2.601 221 L HA -0.046 4.296 4.340 0.002 0.000 0.277 221 L C 1.804 178.659 176.870 -0.026 0.000 1.219 221 L CA -0.176 54.657 54.840 -0.013 0.000 0.915 221 L CB 0.307 42.276 42.059 -0.150 0.000 1.160 221 L HN 0.559 nan 8.230 nan 0.000 0.494 222 A N 3.656 126.540 122.820 0.108 0.000 1.997 222 A HA -0.219 4.102 4.320 0.002 0.000 0.221 222 A C 1.880 179.524 177.584 0.100 0.000 1.172 222 A CA 1.902 54.002 52.037 0.106 0.000 0.645 222 A CB -0.738 18.343 19.000 0.135 0.000 0.813 222 A HN 0.956 nan 8.150 nan 0.000 0.454 223 H N -1.902 117.195 119.070 0.045 0.000 2.533 223 H HA 0.411 4.968 4.556 0.002 0.000 0.271 223 H C -0.077 175.246 175.328 -0.009 0.000 1.000 223 H CA -0.207 55.857 56.048 0.027 0.000 1.149 223 H CB -0.511 29.282 29.762 0.052 0.000 1.375 223 H HN 0.416 nan 8.280 nan 0.000 0.582 224 I N 3.405 123.794 120.570 -0.301 0.000 2.410 224 I HA 0.091 4.262 4.170 0.002 0.000 0.286 224 I C -0.475 175.570 176.117 -0.120 0.000 1.009 224 I CA -1.021 60.136 61.300 -0.239 0.000 1.111 224 I CB 1.651 39.462 38.000 -0.315 0.000 1.262 224 I HN 0.094 nan 8.210 nan 0.000 0.443 225 D N 4.854 125.210 120.400 -0.072 0.000 2.478 225 D HA 0.145 4.787 4.640 0.002 0.000 0.269 225 D C 1.144 177.425 176.300 -0.031 0.000 1.232 225 D CA -0.565 53.412 54.000 -0.039 0.000 1.059 225 D CB 0.726 41.513 40.800 -0.022 0.000 1.104 225 D HN 0.362 nan 8.370 nan 0.000 0.566 226 R N -0.786 119.703 120.500 -0.018 0.000 2.090 226 R HA -0.092 4.250 4.340 0.002 0.000 0.228 226 R C 1.986 178.282 176.300 -0.008 0.000 1.110 226 R CA 1.661 57.753 56.100 -0.012 0.000 0.973 226 R CB -0.676 29.620 30.300 -0.006 0.000 0.869 226 R HN 0.474 nan 8.270 nan 0.000 0.440 227 Q N 0.314 120.108 119.800 -0.009 0.000 2.050 227 Q HA -0.117 4.224 4.340 0.002 0.000 0.202 227 Q C 2.125 178.120 176.000 -0.009 0.000 0.980 227 Q CA 2.206 58.003 55.803 -0.011 0.000 0.840 227 Q CB -0.074 28.656 28.738 -0.013 0.000 0.898 227 Q HN 0.494 nan 8.270 nan 0.000 0.424 228 Q N -0.246 119.551 119.800 -0.004 0.000 2.077 228 Q HA -0.199 4.142 4.340 0.002 0.000 0.206 228 Q C 2.063 178.117 176.000 0.090 0.000 0.989 228 Q CA 1.616 57.436 55.803 0.028 0.000 0.853 228 Q CB -0.266 28.470 28.738 -0.004 0.000 0.907 228 Q HN 0.404 nan 8.270 nan 0.000 0.418 229 I N 0.764 121.362 120.570 0.045 0.000 2.163 229 I HA -0.308 3.863 4.170 0.002 0.000 0.243 229 I C 1.995 178.148 176.117 0.061 0.000 1.085 229 I CA 1.460 62.790 61.300 0.050 0.000 1.347 229 I CB -0.172 37.824 38.000 -0.007 0.000 1.044 229 I HN 0.250 nan 8.210 nan 0.000 0.408 230 E N 0.286 120.500 120.200 0.023 0.000 2.204 230 E HA -0.138 4.213 4.350 0.002 0.000 0.194 230 E C 2.218 178.809 176.600 -0.015 0.000 0.989 230 E CA 0.951 57.355 56.400 0.007 0.000 0.824 230 E CB -0.306 29.392 29.700 -0.003 0.000 0.756 230 E HN 0.605 nan 8.360 nan 0.000 0.477 231 G N -0.161 108.612 108.800 -0.045 0.000 2.509 231 G HA2 -0.181 3.780 3.960 0.002 0.000 0.218 231 G HA3 -0.181 3.780 3.960 0.002 0.000 0.218 231 G C 0.899 175.620 174.900 -0.300 0.000 1.124 231 G CA 0.213 45.207 45.100 -0.176 0.000 0.776 231 G HN 0.180 nan 8.290 nan 0.000 0.547 232 F N 0.460 120.385 119.950 -0.042 0.000 2.683 232 F HA 0.294 4.822 4.527 0.002 0.000 0.306 232 F C 0.677 176.432 175.800 -0.074 0.000 1.102 232 F CA -0.368 57.590 58.000 -0.071 0.000 1.244 232 F CB 1.165 40.095 39.000 -0.116 0.000 1.029 232 F HN -0.094 nan 8.300 nan 0.000 0.545 233 S N 0.284 116.028 115.700 0.073 0.000 2.217 233 S HA 0.195 4.667 4.470 0.002 0.000 0.168 233 S C 1.005 175.612 174.600 0.013 0.000 1.526 233 S CA -0.565 57.654 58.200 0.032 0.000 1.150 233 S CB 0.585 63.793 63.200 0.015 0.000 1.158 233 S HN 0.216 nan 8.310 nan 0.000 0.473 234 K N 1.674 122.084 120.400 0.018 0.000 2.025 234 K HA 0.036 4.357 4.320 0.002 0.000 0.207 234 K C 2.069 178.671 176.600 0.002 0.000 1.049 234 K CA 0.818 57.111 56.287 0.009 0.000 0.933 234 K CB 0.014 32.526 32.500 0.021 0.000 0.714 234 K HN 0.202 nan 8.250 nan 0.000 0.438 235 R N 0.334 120.832 120.500 -0.003 0.000 2.103 235 R HA -0.126 4.215 4.340 0.002 0.000 0.242 235 R C 2.238 178.521 176.300 -0.029 0.000 1.142 235 R CA 1.677 57.764 56.100 -0.023 0.000 0.960 235 R CB -1.179 29.101 30.300 -0.035 0.000 0.858 235 R HN 0.275 nan 8.270 nan 0.000 0.439 236 T N 0.945 115.487 114.554 -0.019 0.000 2.788 236 T HA -0.174 4.177 4.350 0.002 0.000 0.268 236 T C 1.763 176.464 174.700 0.000 0.000 1.044 236 T CA 1.676 63.770 62.100 -0.010 0.000 1.139 236 T CB -0.093 68.774 68.868 -0.002 0.000 0.867 236 T HN 0.492 nan 8.240 nan 0.000 0.454 237 E N 0.819 121.021 120.200 0.003 0.000 2.106 237 E HA -0.158 4.193 4.350 0.002 0.000 0.192 237 E C 2.170 178.779 176.600 0.015 0.000 0.984 237 E CA 0.923 57.330 56.400 0.011 0.000 0.806 237 E CB -0.039 29.664 29.700 0.006 0.000 0.750 237 E HN 0.553 nan 8.360 nan 0.000 0.458 238 Q N 0.196 119.999 119.800 0.006 0.000 2.119 238 Q HA -0.104 4.238 4.340 0.002 0.000 0.201 238 Q C 2.338 178.344 176.000 0.010 0.000 0.972 238 Q CA 1.337 57.152 55.803 0.020 0.000 0.847 238 Q CB -0.035 28.708 28.738 0.008 0.000 0.903 238 Q HN 0.402 nan 8.270 nan 0.000 0.433 239 I N 0.840 121.372 120.570 -0.063 0.000 2.179 239 I HA -0.299 3.873 4.170 0.002 0.000 0.242 239 I C 2.441 178.446 176.117 -0.186 0.000 1.088 239 I CA 1.087 62.277 61.300 -0.184 0.000 1.357 239 I CB -0.382 37.503 38.000 -0.191 0.000 1.051 239 I HN 0.164 nan 8.210 nan 0.000 0.409 240 A N -0.019 122.793 122.820 -0.013 0.000 1.902 240 A HA -0.274 4.047 4.320 0.002 0.000 0.217 240 A C 2.335 179.984 177.584 0.108 0.000 1.181 240 A CA 1.957 54.058 52.037 0.107 0.000 0.623 240 A CB -0.644 18.413 19.000 0.095 0.000 0.818 240 A HN 0.504 nan 8.150 nan 0.000 0.443 241 E N -1.190 119.051 120.200 0.068 0.000 2.072 241 E HA -0.202 4.150 4.350 0.002 0.000 0.191 241 E C 1.881 178.523 176.600 0.071 0.000 0.985 241 E CA 0.879 57.316 56.400 0.063 0.000 0.801 241 E CB -0.273 29.456 29.700 0.050 0.000 0.750 241 E HN 0.801 nan 8.360 nan 0.000 0.452 242 W N 0.688 121.921 121.300 -0.111 0.000 2.315 242 W HA -0.312 4.349 4.660 0.002 0.000 0.323 242 W C 1.785 178.288 176.519 -0.027 0.000 1.233 242 W CA 1.661 58.932 57.345 -0.123 0.000 1.267 242 W CB -0.701 28.613 29.460 -0.243 0.000 1.160 242 W HN 0.214 nan 8.180 nan 0.000 0.474 243 Y N 0.552 120.978 120.300 0.210 0.000 2.102 243 Y HA -0.274 4.277 4.550 0.002 0.000 0.280 243 Y C 2.785 178.690 175.900 0.010 0.000 1.178 243 Y CA 2.095 60.257 58.100 0.104 0.000 1.146 243 Y CB -1.734 36.784 38.460 0.097 0.000 0.968 243 Y HN 0.023 nan 8.280 nan 0.000 0.504 244 A N -0.434 122.484 122.820 0.165 0.000 1.929 244 A HA 0.053 4.375 4.320 0.002 0.000 0.216 244 A C 2.481 180.061 177.584 -0.007 0.000 1.176 244 A CA 1.399 53.477 52.037 0.069 0.000 0.628 244 A CB -1.107 17.926 19.000 0.057 0.000 0.816 244 A HN 0.367 nan 8.150 nan 0.000 0.444 245 A N -0.162 122.617 122.820 -0.069 0.000 1.933 245 A HA -0.143 4.179 4.320 0.002 0.000 0.218 245 A C 2.112 179.601 177.584 -0.157 0.000 1.175 245 A CA 1.320 53.266 52.037 -0.151 0.000 0.628 245 A CB -0.359 18.477 19.000 -0.273 0.000 0.814 245 A HN 0.442 nan 8.150 nan 0.000 0.444 246 R N -1.311 119.105 120.500 -0.140 0.000 2.317 246 R HA 0.148 4.489 4.340 0.002 0.000 0.208 246 R C 1.137 177.426 176.300 -0.019 0.000 0.914 246 R CA 0.645 56.691 56.100 -0.090 0.000 1.060 246 R CB -0.218 30.047 30.300 -0.059 0.000 1.015 246 R HN 0.730 nan 8.270 nan 0.000 0.498 247 G N 1.703 110.500 108.800 -0.004 0.000 2.198 247 G HA2 -0.238 3.723 3.960 0.002 0.000 0.260 247 G HA3 -0.238 3.723 3.960 0.002 0.000 0.260 247 G C -0.190 174.717 174.900 0.012 0.000 1.025 247 G CA -0.091 45.011 45.100 0.003 0.000 0.769 247 G HN 0.059 nan 8.290 nan 0.000 0.507 248 L N 0.564 121.809 121.223 0.037 0.000 2.357 248 L HA 0.563 4.904 4.340 0.002 0.000 0.273 248 L C 0.318 177.151 176.870 -0.062 0.000 1.080 248 L CA -1.131 53.710 54.840 0.001 0.000 0.803 248 L CB 1.435 43.522 42.059 0.047 0.000 1.174 248 L HN 0.231 nan 8.230 nan 0.000 0.443 249 D N 3.718 124.057 120.400 -0.103 0.000 2.313 249 D HA 0.241 4.882 4.640 0.002 0.000 0.239 249 D C -1.801 174.347 176.300 -0.255 0.000 1.142 249 D CA -1.931 51.993 54.000 -0.126 0.000 0.847 249 D CB 1.798 42.551 40.800 -0.079 0.000 1.082 249 D HN 0.218 nan 8.370 nan 0.000 0.480 250 P HA -0.112 nan 4.420 nan 0.000 0.220 250 P C 0.841 177.996 177.300 -0.242 0.000 1.144 250 P CA 0.732 63.558 63.100 -0.456 0.000 0.800 250 P CB 0.334 31.902 31.700 -0.221 0.000 0.772 251 N N -1.066 117.548 118.700 -0.144 0.000 2.331 251 N HA -0.055 4.686 4.740 0.002 0.000 0.180 251 N C 1.046 176.509 175.510 -0.077 0.000 1.019 251 N CA 1.474 54.474 53.050 -0.084 0.000 0.881 251 N CB -0.215 38.240 38.487 -0.054 0.000 0.972 251 N HN 0.242 nan 8.380 nan 0.000 0.435 252 S N -1.108 114.534 115.700 -0.096 0.000 2.952 252 S HA 0.168 4.639 4.470 0.002 0.000 0.251 252 S C 0.265 174.822 174.600 -0.072 0.000 1.021 252 S CA -0.717 57.443 58.200 -0.067 0.000 1.067 252 S CB -0.624 62.548 63.200 -0.047 0.000 1.002 252 S HN -0.007 nan 8.310 nan 0.000 0.574 253 V N 1.842 121.687 119.914 -0.116 0.000 2.740 253 V HA 0.595 4.716 4.120 0.002 0.000 0.303 253 V C 0.682 176.765 176.094 -0.019 0.000 1.054 253 V CA -0.344 61.907 62.300 -0.082 0.000 1.106 253 V CB 0.221 31.957 31.823 -0.145 0.000 0.957 253 V HN 0.567 nan 8.190 nan 0.000 0.486 254 S N 4.187 119.893 115.700 0.010 0.000 2.589 254 S HA 0.198 4.669 4.470 0.002 0.000 0.265 254 S C 0.858 175.480 174.600 0.038 0.000 1.342 254 S CA 0.147 58.361 58.200 0.023 0.000 1.005 254 S CB 0.979 64.195 63.200 0.028 0.000 0.909 254 S HN 1.108 nan 8.310 nan 0.000 0.555 255 L N 1.230 122.470 121.223 0.030 0.000 2.013 255 L HA -0.098 4.244 4.340 0.002 0.000 0.212 255 L C 2.625 179.518 176.870 0.037 0.000 1.073 255 L CA 2.509 57.367 54.840 0.029 0.000 0.753 255 L CB -1.155 40.916 42.059 0.019 0.000 0.890 255 L HN 1.025 nan 8.230 nan 0.000 0.432 256 E N -1.094 119.129 120.200 0.039 0.000 2.058 256 E HA -0.301 4.050 4.350 0.002 0.000 0.194 256 E C 2.112 178.752 176.600 0.068 0.000 0.997 256 E CA 1.756 58.182 56.400 0.043 0.000 0.801 256 E CB -0.133 29.592 29.700 0.042 0.000 0.746 256 E HN 0.709 nan 8.360 nan 0.000 0.450 257 Q N 0.260 120.119 119.800 0.099 0.000 2.084 257 Q HA -0.180 4.161 4.340 0.002 0.000 0.202 257 Q C 2.229 178.363 176.000 0.223 0.000 0.978 257 Q CA 1.301 57.207 55.803 0.172 0.000 0.844 257 Q CB -0.140 28.702 28.738 0.174 0.000 0.898 257 Q HN 0.127 nan 8.270 nan 0.000 0.426 258 K N 0.475 120.983 120.400 0.180 0.000 1.985 258 K HA -0.193 4.128 4.320 0.002 0.000 0.210 258 K C 2.313 178.940 176.600 0.046 0.000 1.047 258 K CA 1.208 57.605 56.287 0.184 0.000 0.932 258 K CB 0.099 32.673 32.500 0.122 0.000 0.716 258 K HN 0.113 nan 8.250 nan 0.000 0.439 259 Q N -0.097 119.709 119.800 0.009 0.000 2.096 259 Q HA -0.161 4.180 4.340 0.002 0.000 0.204 259 Q C 2.050 177.982 176.000 -0.114 0.000 0.982 259 Q CA 1.663 57.437 55.803 -0.049 0.000 0.850 259 Q CB -0.291 28.428 28.738 -0.032 0.000 0.901 259 Q HN 0.400 nan 8.270 nan 0.000 0.422 260 A N 0.891 123.659 122.820 -0.088 0.000 1.883 260 A HA -0.156 4.165 4.320 0.002 0.000 0.217 260 A C 2.329 179.603 177.584 -0.517 0.000 1.186 260 A CA 2.141 54.072 52.037 -0.177 0.000 0.624 260 A CB -0.770 18.239 19.000 0.014 0.000 0.822 260 A HN 0.402 nan 8.150 nan 0.000 0.444 261 A N -0.218 122.338 122.820 -0.440 0.000 1.883 261 A HA -0.191 4.131 4.320 0.002 0.000 0.217 261 A C 2.133 179.327 177.584 -0.650 0.000 1.186 261 A CA 1.947 53.531 52.037 -0.754 0.000 0.624 261 A CB -0.471 18.199 19.000 -0.549 0.000 0.822 261 A HN 0.570 nan 8.150 nan 0.000 0.444 262 K N -0.615 119.558 120.400 -0.379 0.000 2.002 262 K HA -0.059 4.263 4.320 0.002 0.000 0.209 262 K C 1.921 178.344 176.600 -0.296 0.000 1.048 262 K CA 1.523 57.643 56.287 -0.277 0.000 0.930 262 K CB -0.431 31.970 32.500 -0.165 0.000 0.714 262 K HN 0.283 nan 8.250 nan 0.000 0.438 263 V N 1.705 121.445 119.914 -0.290 0.000 2.323 263 V HA -0.179 3.942 4.120 0.002 0.000 0.244 263 V C 2.129 178.028 176.094 -0.326 0.000 1.041 263 V CA 1.546 63.701 62.300 -0.243 0.000 1.025 263 V CB -0.350 31.370 31.823 -0.171 0.000 0.656 263 V HN 0.262 nan 8.190 nan 0.000 0.451 264 L N 0.665 121.563 121.223 -0.543 0.000 2.341 264 L HA -0.010 4.332 4.340 0.002 0.000 0.214 264 L C 2.407 178.808 176.870 -0.780 0.000 1.115 264 L CA 1.148 55.596 54.840 -0.653 0.000 0.820 264 L CB -0.452 41.153 42.059 -0.757 0.000 0.944 264 L HN 0.498 nan 8.230 nan 0.000 0.452 265 S N -0.696 114.507 115.700 -0.828 0.000 2.607 265 S HA 0.009 4.480 4.470 0.002 0.000 0.224 265 S C 1.022 175.533 174.600 -0.148 0.000 0.969 265 S CA -0.204 57.783 58.200 -0.355 0.000 0.927 265 S CB -0.213 62.852 63.200 -0.226 0.000 0.772 265 S HN 0.274 nan 8.310 nan 0.000 0.533 266 R N 1.627 122.022 120.500 -0.176 0.000 2.442 266 R HA 0.511 4.853 4.340 0.002 0.000 0.291 266 R C 0.272 176.545 176.300 -0.044 0.000 1.069 266 R CA 0.262 56.307 56.100 -0.093 0.000 1.022 266 R CB 0.611 30.854 30.300 -0.095 0.000 0.976 266 R HN 0.421 nan 8.270 nan 0.000 0.443 267 A N 3.209 126.019 122.820 -0.017 0.000 2.322 267 A HA 0.226 4.547 4.320 0.002 0.000 0.269 267 A C -0.280 177.302 177.584 -0.003 0.000 1.094 267 A CA -0.525 51.512 52.037 0.001 0.000 0.807 267 A CB 0.471 19.478 19.000 0.011 0.000 1.047 267 A HN 0.587 nan 8.150 nan 0.000 0.487 268 K N 0.959 121.360 120.400 0.002 0.000 2.349 268 K HA 0.303 4.625 4.320 0.002 0.000 0.289 268 K C -0.448 176.154 176.600 0.004 0.000 1.064 268 K CA 0.424 56.711 56.287 0.001 0.000 0.947 268 K CB 0.457 32.958 32.500 0.002 0.000 1.007 268 K HN 0.545 nan 8.250 nan 0.000 0.478 269 K N 1.646 122.048 120.400 0.004 0.000 2.397 269 K HA 0.276 4.597 4.320 0.002 0.000 0.253 269 K C -0.739 175.863 176.600 0.004 0.000 0.932 269 K CA -0.468 55.823 56.287 0.007 0.000 0.795 269 K CB 1.508 34.017 32.500 0.014 0.000 1.159 269 K HN 0.425 nan 8.250 nan 0.000 0.424 270 T N 0.784 115.339 114.554 0.001 0.000 2.701 270 T HA 0.083 4.434 4.350 0.002 0.000 0.303 270 T C 0.330 175.026 174.700 -0.007 0.000 1.030 270 T CA -0.355 61.742 62.100 -0.004 0.000 1.010 270 T CB 0.977 69.841 68.868 -0.007 0.000 1.007 270 T HN 0.462 nan 8.240 nan 0.000 0.532 271 S N -0.394 115.297 115.700 -0.015 0.000 2.614 271 S HA 0.563 5.035 4.470 0.002 0.000 0.265 271 S C -0.547 174.033 174.600 -0.034 0.000 1.303 271 S CA -0.648 57.537 58.200 -0.025 0.000 1.000 271 S CB 0.849 64.032 63.200 -0.028 0.000 0.935 271 S HN 0.566 nan 8.310 nan 0.000 0.551 272 V N 1.930 121.812 119.914 -0.053 0.000 3.048 272 V HA 0.367 4.488 4.120 0.002 0.000 0.303 272 V C -1.355 174.675 176.094 -0.108 0.000 1.214 272 V CA -0.979 61.279 62.300 -0.070 0.000 0.984 272 V CB 2.220 34.004 31.823 -0.066 0.000 1.054 272 V HN 0.936 nan 8.190 nan 0.000 0.430 273 D N 3.970 124.307 120.400 -0.105 0.000 2.451 273 D HA 0.122 4.763 4.640 0.002 0.000 0.254 273 D C 1.200 177.375 176.300 -0.207 0.000 1.204 273 D CA 0.271 54.195 54.000 -0.127 0.000 0.896 273 D CB 0.825 41.570 40.800 -0.091 0.000 1.136 273 D HN 0.449 nan 8.370 nan 0.000 0.499 274 R N 3.029 123.355 120.500 -0.289 0.000 2.153 274 R HA -0.078 4.263 4.340 0.002 0.000 0.218 274 R C 1.646 177.643 176.300 -0.504 0.000 1.072 274 R CA 0.565 56.374 56.100 -0.484 0.000 0.990 274 R CB -0.216 29.677 30.300 -0.679 0.000 0.889 274 R HN 0.684 nan 8.270 nan 0.000 0.452 275 E N 0.299 120.335 120.200 -0.272 0.000 2.072 275 E HA -0.129 4.222 4.350 0.002 0.000 0.191 275 E C 1.666 178.197 176.600 -0.116 0.000 0.985 275 E CA 1.165 57.540 56.400 -0.041 0.000 0.801 275 E CB 0.110 29.859 29.700 0.082 0.000 0.750 275 E HN 0.235 nan 8.360 nan 0.000 0.452 276 A N 1.154 123.888 122.820 -0.142 0.000 1.898 276 A HA -0.154 4.167 4.320 0.002 0.000 0.216 276 A C 2.125 179.577 177.584 -0.220 0.000 1.181 276 A CA 1.102 53.057 52.037 -0.137 0.000 0.620 276 A CB -0.595 18.343 19.000 -0.104 0.000 0.819 276 A HN 0.352 nan 8.150 nan 0.000 0.442 277 L N -0.379 120.636 121.223 -0.346 0.000 2.017 277 L HA -0.134 4.208 4.340 0.002 0.000 0.208 277 L C 2.441 178.791 176.870 -0.867 0.000 1.073 277 L CA 1.901 56.402 54.840 -0.566 0.000 0.745 277 L CB -0.591 41.079 42.059 -0.649 0.000 0.894 277 L HN 0.296 nan 8.230 nan 0.000 0.432 278 R N -0.248 119.797 120.500 -0.759 0.000 2.080 278 R HA -0.164 4.177 4.340 0.002 0.000 0.236 278 R C 2.141 178.350 176.300 -0.150 0.000 1.137 278 R CA 1.651 57.443 56.100 -0.514 0.000 0.943 278 R CB -0.869 29.310 30.300 -0.202 0.000 0.846 278 R HN 0.542 nan 8.270 nan 0.000 0.431 279 A N 0.855 123.611 122.820 -0.107 0.000 1.908 279 A HA -0.219 4.102 4.320 0.002 0.000 0.218 279 A C 2.097 179.701 177.584 0.032 0.000 1.181 279 A CA 1.788 53.821 52.037 -0.007 0.000 0.627 279 A CB -0.549 18.442 19.000 -0.016 0.000 0.818 279 A HN 0.540 nan 8.150 nan 0.000 0.445 280 E N -1.188 118.993 120.200 -0.033 0.000 2.077 280 E HA -0.221 4.130 4.350 0.002 0.000 0.193 280 E C 1.791 178.544 176.600 0.255 0.000 0.989 280 E CA 1.300 57.731 56.400 0.052 0.000 0.800 280 E CB -0.212 29.482 29.700 -0.011 0.000 0.746 280 E HN 0.773 nan 8.360 nan 0.000 0.452 281 W N 1.389 122.800 121.300 0.184 0.000 2.333 281 W HA -0.192 4.469 4.660 0.001 0.000 0.316 281 W C 2.314 179.043 176.519 0.351 0.000 1.215 281 W CA 0.927 58.474 57.345 0.338 0.000 1.278 281 W CB -1.193 28.390 29.460 0.206 0.000 1.154 281 W HN 0.283 nan 8.180 nan 0.000 0.486 282 Q N -0.379 119.693 119.800 0.454 0.000 2.084 282 Q HA -0.130 4.211 4.340 0.002 0.000 0.202 282 Q C 2.421 178.595 176.000 0.290 0.000 0.978 282 Q CA 1.957 57.969 55.803 0.347 0.000 0.844 282 Q CB -0.684 28.191 28.738 0.228 0.000 0.898 282 Q HN 0.210 nan 8.270 nan 0.000 0.426 283 A N 0.471 123.424 122.820 0.222 0.000 1.930 283 A HA -0.150 4.171 4.320 0.002 0.000 0.217 283 A C 2.242 179.918 177.584 0.153 0.000 1.175 283 A CA 1.703 53.834 52.037 0.155 0.000 0.627 283 A CB -0.773 18.290 19.000 0.106 0.000 0.815 283 A HN 0.290 nan 8.150 nan 0.000 0.443 284 T N 0.335 115.005 114.554 0.193 0.000 2.708 284 T HA -0.063 4.288 4.350 0.002 0.000 0.266 284 T C 2.235 177.019 174.700 0.139 0.000 1.037 284 T CA 1.699 63.857 62.100 0.096 0.000 1.146 284 T CB -0.452 68.424 68.868 0.014 0.000 0.865 284 T HN 0.595 nan 8.240 nan 0.000 0.435 285 A N 1.746 124.816 122.820 0.417 0.000 1.902 285 A HA -0.149 4.172 4.320 0.002 0.000 0.217 285 A C 2.221 179.908 177.584 0.172 0.000 1.181 285 A CA 1.677 53.958 52.037 0.408 0.000 0.623 285 A CB -0.442 18.889 19.000 0.552 0.000 0.818 285 A HN 0.510 nan 8.150 nan 0.000 0.443 286 K N -0.383 120.118 120.400 0.168 0.000 2.032 286 K HA -0.215 4.106 4.320 0.002 0.000 0.209 286 K C 2.135 178.767 176.600 0.054 0.000 1.048 286 K CA 1.522 57.868 56.287 0.097 0.000 0.927 286 K CB -0.264 32.298 32.500 0.103 0.000 0.712 286 K HN 0.707 nan 8.250 nan 0.000 0.441 287 E N 1.355 121.584 120.200 0.048 0.000 2.130 287 E HA -0.213 4.138 4.350 0.002 0.000 0.196 287 E C 1.620 178.217 176.600 -0.004 0.000 0.998 287 E CA 1.120 57.528 56.400 0.014 0.000 0.806 287 E CB -0.014 29.683 29.700 -0.004 0.000 0.738 287 E HN 0.297 nan 8.360 nan 0.000 0.459 288 L N -0.300 120.920 121.223 -0.006 0.000 2.591 288 L HA 0.166 4.507 4.340 0.002 0.000 0.228 288 L C 1.377 178.236 176.870 -0.018 0.000 1.133 288 L CA 0.370 55.198 54.840 -0.020 0.000 0.880 288 L CB 0.133 42.176 42.059 -0.026 0.000 1.033 288 L HN 0.397 nan 8.230 nan 0.000 0.450 289 G N 1.027 109.819 108.800 -0.013 0.000 2.160 289 G HA2 -0.309 3.652 3.960 0.002 0.000 0.251 289 G HA3 -0.309 3.652 3.960 0.002 0.000 0.251 289 G C 0.212 175.074 174.900 -0.064 0.000 1.008 289 G CA -0.151 44.934 45.100 -0.024 0.000 0.724 289 G HN 0.303 nan 8.290 nan 0.000 0.514 290 I N 1.166 121.666 120.570 -0.116 0.000 2.587 290 I HA 0.166 4.337 4.170 0.002 0.000 0.284 290 I C 0.315 176.239 176.117 -0.321 0.000 1.134 290 I CA 0.076 61.202 61.300 -0.290 0.000 1.410 290 I CB 0.687 38.376 38.000 -0.518 0.000 1.392 290 I HN 0.076 nan 8.210 nan 0.000 0.545 291 D N 7.023 127.293 120.400 -0.216 0.000 2.373 291 D HA 0.197 4.838 4.640 0.002 0.000 0.227 291 D C -0.308 175.977 176.300 -0.025 0.000 1.091 291 D CA -0.333 53.612 54.000 -0.090 0.000 0.840 291 D CB 0.483 41.287 40.800 0.007 0.000 1.060 291 D HN 0.242 nan 8.370 nan 0.000 0.502 292 F N 2.886 122.940 119.950 0.173 0.000 2.833 292 F HA 0.174 4.702 4.527 0.003 0.000 0.327 292 F C 1.184 177.047 175.800 0.105 0.000 1.184 292 F CA -0.277 57.851 58.000 0.213 0.000 1.328 292 F CB -0.430 38.661 39.000 0.152 0.000 1.440 292 F HN 0.256 nan 8.300 nan 0.000 0.569 293 S N 0.000 115.786 115.700 0.143 0.000 2.498 293 S HA 0.000 4.471 4.470 0.002 0.000 0.327 293 S CA 0.000 58.214 58.200 0.024 0.000 1.107 293 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517