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 2vwi_1_B DATA FIRST_RESID 9 DATA SEQUENCE PWSINRDDYE LQEVIGSXXX AVVQAAYCAP KKEKVAIKRI NLEKCQTSMD DATA SEQUENCE ELLKEIQAMS QCHHPNIVSY YTSFVVKDEL WLVMKLLSGG SVLDIIKHIV DATA SEQUENCE AKGEHKSGVL DESTIATILR EVLEGLEYLH KNGQIHRDVK AGNILLGEDG DATA SEQUENCE SVQIADFGVS AFLATGGDXX XXXXXXXXXX TPCWMAPEVM EQVRGYDFKA DATA SEQUENCE DIWSFGITAI ELATGAAPYH KYPPMKVLML TLQNDPPSLE TGXXXXXMLK DATA SEQUENCE KYGKSFRKMI SLCLQKDPEK RPTAAELLRH KFFQ 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.190 177.300 -0.183 0.000 1.155 9 P CA 0.000 63.017 63.100 -0.138 0.000 0.800 9 P CB 0.000 31.709 31.700 0.014 0.000 0.726 10 W N 1.701 122.981 121.300 -0.034 0.000 2.253 10 W HA 0.552 5.212 4.660 0.000 0.000 0.322 10 W C 1.069 177.615 176.519 0.045 0.000 1.342 10 W CA 0.429 57.771 57.345 -0.006 0.000 1.218 10 W CB 0.705 30.180 29.460 0.024 0.000 1.205 10 W HN 0.177 nan 8.180 nan 0.000 0.551 11 S N 3.527 119.400 115.700 0.288 0.000 2.545 11 S HA 0.193 4.663 4.470 0.000 0.000 0.275 11 S C 0.564 175.320 174.600 0.260 0.000 1.299 11 S CA -0.755 57.542 58.200 0.162 0.000 1.048 11 S CB 0.280 63.473 63.200 -0.011 0.000 0.938 11 S HN 0.418 nan 8.310 nan 0.000 0.496 12 I N 2.294 122.910 120.570 0.076 0.000 3.810 12 I HA 0.449 4.619 4.170 0.000 0.000 0.322 12 I C 0.262 176.032 176.117 -0.577 0.000 1.288 12 I CA -0.341 60.916 61.300 -0.071 0.000 1.143 12 I CB -0.679 37.365 38.000 0.073 0.000 1.012 12 I HN 0.342 nan 8.210 nan 0.000 0.423 13 N N 1.456 119.910 118.700 -0.409 0.000 2.419 13 N HA 0.250 4.990 4.740 0.000 0.000 0.277 13 N C 1.040 176.323 175.510 -0.377 0.000 1.006 13 N CA -0.489 52.319 53.050 -0.404 0.000 0.923 13 N CB 1.243 39.616 38.487 -0.190 0.000 1.140 13 N HN 0.034 nan 8.380 nan 0.000 0.488 14 R N 2.327 122.579 120.500 -0.414 0.000 2.096 14 R HA -0.149 4.191 4.340 0.000 0.000 0.235 14 R C 0.543 176.906 176.300 0.105 0.000 1.127 14 R CA 1.475 57.516 56.100 -0.099 0.000 0.968 14 R CB -0.301 29.894 30.300 -0.176 0.000 0.861 14 R HN 0.745 nan 8.270 nan 0.000 0.440 15 D N 0.774 121.173 120.400 -0.002 0.000 2.190 15 D HA -0.178 4.462 4.640 0.000 0.000 0.200 15 D C 0.822 177.131 176.300 0.015 0.000 0.992 15 D CA 1.417 55.426 54.000 0.015 0.000 0.854 15 D CB -0.187 40.597 40.800 -0.026 0.000 0.936 15 D HN 0.216 nan 8.370 nan 0.000 0.462 16 D N -1.297 119.067 120.400 -0.059 0.000 2.363 16 D HA -0.065 4.575 4.640 0.000 0.000 0.226 16 D C -0.318 175.783 176.300 -0.331 0.000 1.020 16 D CA 0.378 54.241 54.000 -0.229 0.000 0.892 16 D CB 0.033 40.606 40.800 -0.378 0.000 0.900 16 D HN 0.373 nan 8.370 nan 0.000 0.531 17 Y N 0.723 121.124 120.300 0.169 0.000 2.341 17 Y HA 0.313 4.863 4.550 0.000 0.000 0.338 17 Y C 0.288 176.344 175.900 0.259 0.000 0.965 17 Y CA -0.861 57.394 58.100 0.259 0.000 1.108 17 Y CB 1.387 40.097 38.460 0.417 0.000 1.180 17 Y HN -0.298 nan 8.280 nan 0.000 0.458 18 E N 4.497 124.920 120.200 0.371 0.000 2.063 18 E HA 0.303 4.653 4.350 0.000 0.000 0.265 18 E C -0.879 175.886 176.600 0.274 0.000 0.919 18 E CA -0.458 56.117 56.400 0.292 0.000 0.756 18 E CB 1.034 30.884 29.700 0.251 0.000 1.120 18 E HN 0.554 nan 8.360 nan 0.000 0.414 19 L N 2.996 124.371 121.223 0.252 0.000 2.525 19 L HA -0.073 4.267 4.340 0.000 0.000 0.278 19 L C 0.843 177.787 176.870 0.123 0.000 1.218 19 L CA 0.945 55.888 54.840 0.171 0.000 0.878 19 L CB 0.099 42.253 42.059 0.158 0.000 1.127 19 L HN 0.584 nan 8.230 nan 0.000 0.492 20 Q N 1.671 121.525 119.800 0.089 0.000 3.158 20 Q HA 0.250 4.590 4.340 0.000 0.000 0.235 20 Q C -0.617 175.406 176.000 0.038 0.000 1.110 20 Q CA -0.886 54.959 55.803 0.070 0.000 0.546 20 Q CB 0.517 29.306 28.738 0.085 0.000 4.477 20 Q HN 0.623 nan 8.270 nan 0.000 0.307 21 E N 1.356 121.575 120.200 0.032 0.000 2.383 21 E HA 0.131 4.481 4.350 0.000 0.000 0.264 21 E C -0.631 175.969 176.600 0.000 0.000 1.050 21 E CA -0.121 56.289 56.400 0.016 0.000 0.896 21 E CB 0.773 30.484 29.700 0.018 0.000 0.982 21 E HN 0.162 nan 8.360 nan 0.000 0.424 22 V N 4.420 124.329 119.914 -0.008 0.000 2.488 22 V HA -0.025 4.095 4.120 0.000 0.000 0.277 22 V C 1.550 177.634 176.094 -0.016 0.000 1.046 22 V CA -0.419 61.867 62.300 -0.023 0.000 0.986 22 V CB 0.709 32.518 31.823 -0.023 0.000 0.989 22 V HN 0.652 nan 8.190 nan 0.000 0.475 23 I N 3.374 123.930 120.570 -0.023 0.000 2.235 23 I HA 0.236 4.406 4.170 0.000 0.000 0.241 23 I C 1.136 177.244 176.117 -0.015 0.000 1.085 23 I CA 1.402 62.693 61.300 -0.015 0.000 1.378 23 I CB -0.933 37.057 38.000 -0.017 0.000 1.076 23 I HN 0.746 nan 8.210 nan 0.000 0.415 24 G N -0.845 107.942 108.800 -0.023 0.000 2.506 24 G HA2 0.463 4.423 3.960 0.000 0.000 0.292 24 G HA3 0.463 4.423 3.960 0.000 0.000 0.292 24 G C -1.484 173.401 174.900 -0.024 0.000 1.425 24 G CA -0.050 45.039 45.100 -0.017 0.000 0.788 24 G HN 0.123 nan 8.290 nan 0.000 0.490 30 V N 3.264 123.138 119.914 -0.065 0.000 2.448 30 V HA 0.695 4.815 4.120 0.000 0.000 0.295 30 V C -0.700 175.324 176.094 -0.116 0.000 1.025 30 V CA -0.447 61.808 62.300 -0.076 0.000 0.859 30 V CB 1.655 33.436 31.823 -0.069 0.000 0.988 30 V HN 1.026 nan 8.190 nan 0.000 0.431 31 V N 7.098 126.955 119.914 -0.094 0.000 2.383 31 V HA 0.508 4.628 4.120 0.000 0.000 0.275 31 V C -0.067 175.962 176.094 -0.107 0.000 1.036 31 V CA -0.250 61.986 62.300 -0.108 0.000 0.889 31 V CB 1.219 33.000 31.823 -0.069 0.000 0.985 31 V HN 0.964 nan 8.190 nan 0.000 0.459 32 Q N 2.873 122.584 119.800 -0.149 0.000 2.347 32 Q HA 0.730 5.070 4.340 0.000 0.000 0.271 32 Q C -0.489 175.455 176.000 -0.092 0.000 1.064 32 Q CA -0.659 55.070 55.803 -0.123 0.000 0.800 32 Q CB 2.207 30.840 28.738 -0.174 0.000 1.304 32 Q HN 0.903 nan 8.270 nan 0.000 0.438 33 A N 1.938 124.741 122.820 -0.028 0.000 2.407 33 A HA 0.751 5.071 4.320 0.000 0.000 0.248 33 A C -0.718 176.902 177.584 0.061 0.000 1.082 33 A CA 0.422 52.474 52.037 0.025 0.000 0.785 33 A CB 0.530 19.560 19.000 0.050 0.000 1.020 33 A HN 0.749 nan 8.150 nan 0.000 0.489 34 A N 0.866 123.762 122.820 0.128 0.000 2.574 34 A HA 0.566 4.886 4.320 0.000 0.000 0.297 34 A C -1.435 176.336 177.584 0.311 0.000 1.062 34 A CA -0.427 51.740 52.037 0.217 0.000 0.686 34 A CB 0.737 19.874 19.000 0.227 0.000 1.285 34 A HN 1.142 nan 8.150 nan 0.000 0.403 35 Y N 1.209 121.627 120.300 0.195 0.000 2.326 35 Y HA 0.464 5.014 4.550 0.000 0.000 0.337 35 Y C 0.164 176.176 175.900 0.188 0.000 1.023 35 Y CA -0.424 57.780 58.100 0.174 0.000 1.143 35 Y CB 1.231 39.757 38.460 0.110 0.000 1.183 35 Y HN 0.847 nan 8.280 nan 0.000 0.485 36 C N 7.261 126.394 119.300 -0.278 0.000 2.225 36 C HA 0.622 5.082 4.460 0.000 0.000 0.328 36 C C 1.368 176.060 174.990 -0.497 0.000 1.187 36 C CA 0.033 58.879 59.018 -0.287 0.000 1.665 36 C CB -1.472 26.233 27.740 -0.058 0.000 2.253 36 C HN 1.080 nan 8.230 nan 0.000 0.497 37 A N 7.014 129.683 122.820 -0.251 0.000 1.873 37 A HA 0.113 4.433 4.320 0.000 0.000 0.215 37 A C -1.320 176.162 177.584 -0.170 0.000 1.186 37 A CA 0.872 52.848 52.037 -0.102 0.000 0.616 37 A CB -1.529 17.492 19.000 0.035 0.000 0.823 37 A HN 0.766 nan 8.150 nan 0.000 0.442 38 P HA 0.395 nan 4.420 nan 0.000 0.264 38 P C 0.431 177.538 177.300 -0.322 0.000 1.236 38 P CA 1.339 64.293 63.100 -0.243 0.000 0.811 38 P CB 0.730 32.273 31.700 -0.262 0.000 0.840 39 K N 1.625 121.873 120.400 -0.254 0.000 5.752 39 K HA 0.013 4.333 4.320 0.000 0.000 0.465 39 K C 0.610 177.089 176.600 -0.202 0.000 0.351 39 K CA 1.936 58.060 56.287 -0.271 0.000 1.972 39 K CB -2.512 nan 32.500 nan 0.000 0.559 39 K HN 1.106 nan 8.250 nan 0.000 0.660 40 K N -0.977 119.267 120.400 -0.261 0.000 2.087 40 K HA 0.651 4.971 4.320 0.000 0.000 1.016 40 K C -0.075 176.391 176.600 -0.223 0.000 0.804 40 K CA 1.633 57.788 56.287 -0.219 0.000 0.981 40 K CB -2.753 nan 32.500 nan 0.000 3.330 40 K HN 2.693 nan 8.250 nan 0.000 0.153 41 E N -0.736 119.199 120.200 -0.442 0.000 2.397 41 E HA 0.835 5.185 4.350 0.000 0.000 0.293 41 E C -0.286 176.232 176.600 -0.137 0.000 0.930 41 E CA -0.053 56.264 56.400 -0.140 0.000 0.793 41 E CB 0.460 nan 29.700 nan 0.000 1.259 41 E HN 2.112 nan 8.360 nan 0.000 0.406 42 K N 0.898 121.367 120.400 0.115 0.000 2.338 42 K HA 0.696 5.016 4.320 0.000 0.000 0.290 42 K C 0.485 177.210 176.600 0.208 0.000 1.069 42 K CA 0.161 56.587 56.287 0.232 0.000 0.941 42 K CB -0.075 nan 32.500 nan 0.000 1.023 42 K HN 1.831 nan 8.250 nan 0.000 0.477 43 V N -1.195 118.853 119.914 0.222 0.000 2.994 43 V HA 0.924 5.044 4.120 0.000 0.000 0.318 43 V C 0.246 176.411 176.094 0.118 0.000 1.085 43 V CA -0.985 61.443 62.300 0.213 0.000 0.998 43 V CB 1.697 33.691 31.823 0.284 0.000 1.063 43 V HN 1.038 nan 8.190 nan 0.000 0.447 44 A N 3.644 126.491 122.820 0.046 0.000 2.274 44 A HA 0.828 5.148 4.320 0.000 0.000 0.309 44 A C -0.411 177.121 177.584 -0.087 0.000 1.226 44 A CA -0.569 51.455 52.037 -0.022 0.000 0.853 44 A CB 0.033 19.013 19.000 -0.033 0.000 1.146 44 A HN 0.849 nan 8.150 nan 0.000 0.518 45 I N 2.497 122.979 120.570 -0.146 0.000 2.382 45 I HA 0.281 4.451 4.170 0.000 0.000 0.286 45 I C 0.169 176.102 176.117 -0.307 0.000 1.002 45 I CA -0.430 60.711 61.300 -0.264 0.000 1.135 45 I CB 1.805 39.567 38.000 -0.396 0.000 1.288 45 I HN 0.666 nan 8.210 nan 0.000 0.448 46 K N 7.109 127.359 120.400 -0.251 0.000 2.258 46 K HA 0.438 4.758 4.320 0.000 0.000 0.284 46 K C -0.559 175.867 176.600 -0.290 0.000 1.051 46 K CA -0.545 55.611 56.287 -0.220 0.000 0.923 46 K CB 0.755 33.181 32.500 -0.124 0.000 1.046 46 K HN 0.535 nan 8.250 nan 0.000 0.474 47 R N 4.774 125.088 120.500 -0.310 0.000 2.295 47 R HA 0.399 4.739 4.340 0.000 0.000 0.324 47 R C -0.586 175.656 176.300 -0.097 0.000 0.968 47 R CA -0.456 55.467 56.100 -0.296 0.000 0.837 47 R CB 0.944 31.006 30.300 -0.396 0.000 1.133 47 R HN 0.511 nan 8.270 nan 0.000 0.450 48 I N 2.361 122.924 120.570 -0.012 0.000 2.382 48 I HA 0.175 4.345 4.170 0.000 0.000 0.286 48 I C -0.318 175.829 176.117 0.050 0.000 1.002 48 I CA -0.803 60.505 61.300 0.012 0.000 1.135 48 I CB 1.919 39.924 38.000 0.009 0.000 1.288 48 I HN 0.521 nan 8.210 nan 0.000 0.448 49 N N 5.245 123.969 118.700 0.040 0.000 2.420 49 N HA 0.211 4.951 4.740 0.000 0.000 0.262 49 N C 0.897 176.430 175.510 0.039 0.000 1.144 49 N CA -0.186 52.893 53.050 0.048 0.000 0.952 49 N CB 0.877 39.387 38.487 0.039 0.000 1.081 49 N HN 0.573 nan 8.380 nan 0.000 0.480 50 L N 3.017 124.267 121.223 0.044 0.000 2.005 50 L HA -0.123 4.217 4.340 0.000 0.000 0.207 50 L C 2.803 179.691 176.870 0.031 0.000 1.072 50 L CA 1.895 56.758 54.840 0.038 0.000 0.744 50 L CB -0.844 41.239 42.059 0.039 0.000 0.895 50 L HN 0.736 nan 8.230 nan 0.000 0.433 51 E N 0.875 121.092 120.200 0.028 0.000 2.110 51 E HA -0.243 4.107 4.350 0.000 0.000 0.193 51 E C 2.372 178.982 176.600 0.017 0.000 0.988 51 E CA 1.948 58.361 56.400 0.022 0.000 0.804 51 E CB -0.910 28.803 29.700 0.021 0.000 0.745 51 E HN 0.545 nan 8.360 nan 0.000 0.458 52 K N -0.198 120.212 120.400 0.017 0.000 2.097 52 K HA -0.031 4.289 4.320 0.000 0.000 0.206 52 K C 2.213 178.816 176.600 0.005 0.000 1.049 52 K CA 1.413 57.707 56.287 0.011 0.000 0.933 52 K CB -1.350 31.158 32.500 0.013 0.000 0.717 52 K HN 0.605 nan 8.250 nan 0.000 0.442 53 C N 0.037 119.342 119.300 0.007 0.000 2.613 53 C HA 0.222 4.682 4.460 0.000 0.000 0.273 53 C C 0.877 175.866 174.990 -0.001 0.000 1.304 53 C CA -0.010 59.007 59.018 -0.001 0.000 1.702 53 C CB -0.840 26.902 27.740 0.003 0.000 1.792 53 C HN 0.771 nan 8.230 nan 0.000 0.588 54 Q N 1.237 121.041 119.800 0.006 0.000 2.452 54 Q HA -0.210 4.130 4.340 0.000 0.000 0.318 54 Q C -0.160 175.852 176.000 0.021 0.000 1.386 54 Q CA 1.161 56.970 55.803 0.009 0.000 0.872 54 Q CB -1.607 27.131 28.738 -0.000 0.000 1.151 54 Q HN 0.653 nan 8.270 nan 0.000 0.417 55 T N -0.808 113.766 114.554 0.033 0.000 2.906 55 T HA 0.872 5.222 4.350 0.000 0.000 0.295 55 T C -0.746 173.981 174.700 0.046 0.000 1.075 55 T CA 0.200 62.333 62.100 0.055 0.000 1.005 55 T CB 1.285 70.204 68.868 0.084 0.000 1.136 55 T HN 0.534 nan 8.240 nan 0.000 0.498 56 S N 3.165 118.894 115.700 0.047 0.000 2.704 56 S HA 0.502 4.972 4.470 0.000 0.000 0.296 56 S C 1.162 175.776 174.600 0.024 0.000 1.138 56 S CA -0.996 57.223 58.200 0.032 0.000 0.875 56 S CB 1.298 64.514 63.200 0.026 0.000 1.151 56 S HN 0.572 nan 8.310 nan 0.000 0.500 57 M N 1.154 120.764 119.600 0.016 0.000 2.229 57 M HA -0.042 4.438 4.480 0.000 0.000 0.264 57 M C 1.532 177.827 176.300 -0.010 0.000 1.063 57 M CA 1.485 56.788 55.300 0.005 0.000 1.114 57 M CB -1.708 30.900 32.600 0.012 0.000 1.387 57 M HN 0.927 nan 8.290 nan 0.000 0.420 58 D N 0.976 121.374 120.400 -0.003 0.000 2.123 58 D HA -0.215 4.426 4.640 0.000 0.000 0.196 58 D C 1.801 178.086 176.300 -0.025 0.000 0.992 58 D CA 1.683 55.677 54.000 -0.010 0.000 0.833 58 D CB 0.054 40.854 40.800 0.000 0.000 0.954 58 D HN 0.633 nan 8.370 nan 0.000 0.455 59 E N -0.587 119.605 120.200 -0.013 0.000 2.435 59 E HA -0.023 4.327 4.350 0.000 0.000 0.195 59 E C 1.810 178.336 176.600 -0.124 0.000 1.029 59 E CA 0.309 56.696 56.400 -0.022 0.000 0.865 59 E CB -0.122 29.616 29.700 0.063 0.000 0.833 59 E HN 0.336 nan 8.360 nan 0.000 0.510 60 L N 0.462 121.615 121.223 -0.117 0.000 2.616 60 L HA 0.171 4.511 4.340 0.000 0.000 0.229 60 L C 2.015 178.765 176.870 -0.200 0.000 1.110 60 L CA -0.127 54.591 54.840 -0.203 0.000 0.884 60 L CB 0.063 42.061 42.059 -0.101 0.000 1.115 60 L HN 0.161 nan 8.230 nan 0.000 0.481 61 L N 0.306 121.448 121.223 -0.134 0.000 2.042 61 L HA -0.258 4.082 4.340 0.000 0.000 0.210 61 L C 2.652 179.444 176.870 -0.131 0.000 1.076 61 L CA 1.575 56.354 54.840 -0.101 0.000 0.749 61 L CB -0.381 41.643 42.059 -0.059 0.000 0.893 61 L HN 0.260 nan 8.230 nan 0.000 0.432 62 K N -0.304 119.995 120.400 -0.167 0.000 2.147 62 K HA -0.181 4.139 4.320 0.000 0.000 0.205 62 K C 1.984 178.444 176.600 -0.233 0.000 1.049 62 K CA 1.102 57.286 56.287 -0.172 0.000 0.936 62 K CB 0.160 32.557 32.500 -0.172 0.000 0.722 62 K HN 0.231 nan 8.250 nan 0.000 0.446 63 E N 0.634 120.624 120.200 -0.349 0.000 2.107 63 E HA -0.135 4.215 4.350 0.000 0.000 0.191 63 E C 2.049 178.437 176.600 -0.354 0.000 0.982 63 E CA 0.945 57.088 56.400 -0.427 0.000 0.809 63 E CB -0.085 29.268 29.700 -0.579 0.000 0.756 63 E HN 0.416 nan 8.360 nan 0.000 0.459 64 I N 1.832 122.241 120.570 -0.268 0.000 2.315 64 I HA -0.287 3.883 4.170 0.000 0.000 0.248 64 I C 2.769 178.789 176.117 -0.162 0.000 1.117 64 I CA 1.140 62.300 61.300 -0.234 0.000 1.404 64 I CB -0.336 37.594 38.000 -0.117 0.000 1.071 64 I HN 0.121 nan 8.210 nan 0.000 0.419 65 Q N 1.436 121.179 119.800 -0.094 0.000 2.167 65 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 65 Q C 2.217 178.215 176.000 -0.003 0.000 0.970 65 Q CA 1.553 57.342 55.803 -0.023 0.000 0.855 65 Q CB -0.418 28.310 28.738 -0.015 0.000 0.911 65 Q HN 0.452 nan 8.270 nan 0.000 0.438 66 A N 1.288 124.087 122.820 -0.035 0.000 1.929 66 A HA -0.046 4.274 4.320 0.000 0.000 0.216 66 A C 2.150 179.845 177.584 0.183 0.000 1.176 66 A CA 1.270 53.351 52.037 0.073 0.000 0.628 66 A CB -0.462 18.578 19.000 0.067 0.000 0.816 66 A HN 0.404 nan 8.150 nan 0.000 0.444 67 M N -0.114 119.467 119.600 -0.031 0.000 2.159 67 M HA -0.125 4.355 4.480 0.000 0.000 0.263 67 M C 2.260 178.558 176.300 -0.003 0.000 1.063 67 M CA 1.673 56.898 55.300 -0.124 0.000 1.110 67 M CB -0.247 31.894 32.600 -0.765 0.000 1.374 67 M HN 0.394 nan 8.290 nan 0.000 0.411 68 S N -0.014 115.729 115.700 0.072 0.000 2.406 68 S HA -0.131 4.339 4.470 0.000 0.000 0.228 68 S C 1.821 176.571 174.600 0.251 0.000 1.020 68 S CA 1.007 59.398 58.200 0.319 0.000 0.965 68 S CB -0.237 63.127 63.200 0.275 0.000 0.798 68 S HN 0.521 nan 8.310 nan 0.000 0.488 69 Q N -0.133 119.781 119.800 0.190 0.000 2.187 69 Q HA 0.067 4.407 4.340 0.000 0.000 0.199 69 Q C 0.297 176.437 176.000 0.234 0.000 0.957 69 Q CA 0.428 56.335 55.803 0.173 0.000 0.857 69 Q CB -0.049 28.760 28.738 0.119 0.000 0.929 69 Q HN 0.412 nan 8.270 nan 0.000 0.453 70 C N 1.432 120.891 119.300 0.265 0.000 2.499 70 C HA 0.248 4.708 4.460 0.000 0.000 0.386 70 C C 0.042 175.267 174.990 0.392 0.000 1.293 70 C CA -0.442 58.788 59.018 0.354 0.000 1.884 70 C CB -1.027 26.827 27.740 0.191 0.000 2.509 70 C HN 0.348 nan 8.230 nan 0.000 0.566 71 H N 1.864 121.083 119.070 0.250 0.000 3.239 71 H HA 0.486 5.042 4.556 0.000 0.000 0.320 71 H C -0.958 174.238 175.328 -0.219 0.000 1.074 71 H CA -0.094 55.984 56.048 0.050 0.000 1.553 71 H CB 0.156 29.974 29.762 0.093 0.000 1.752 71 H HN 0.868 nan 8.280 nan 0.000 0.513 72 H N 4.089 122.758 119.070 -0.668 0.000 3.038 72 H HA 0.270 4.826 4.556 0.000 0.000 0.362 72 H C -2.214 172.838 175.328 -0.460 0.000 1.167 72 H CA -1.958 53.636 56.048 -0.756 0.000 1.197 72 H CB 2.263 31.363 29.762 -1.102 0.000 1.840 72 H HN 0.406 nan 8.280 nan 0.000 0.540 73 P HA -0.102 nan 4.420 nan 0.000 0.217 73 P C -0.052 177.135 177.300 -0.189 0.000 1.148 73 P CA 1.457 64.311 63.100 -0.411 0.000 0.828 73 P CB 0.201 31.638 31.700 -0.439 0.000 0.783 74 N N -1.247 117.435 118.700 -0.031 0.000 2.314 74 N HA 0.079 4.819 4.740 0.000 0.000 0.200 74 N C -0.304 175.242 175.510 0.061 0.000 1.135 74 N CA -0.085 53.012 53.050 0.079 0.000 0.835 74 N CB 0.154 38.728 38.487 0.145 0.000 0.989 74 N HN 0.067 nan 8.380 nan 0.000 0.478 75 I N 1.377 121.966 120.570 0.031 0.000 2.436 75 I HA 0.205 4.375 4.170 0.000 0.000 0.289 75 I C 0.214 176.339 176.117 0.013 0.000 1.010 75 I CA -0.939 60.377 61.300 0.028 0.000 1.098 75 I CB 1.598 39.615 38.000 0.029 0.000 1.266 75 I HN -0.261 nan 8.210 nan 0.000 0.434 76 V N 5.445 125.379 119.914 0.033 0.000 2.539 76 V HA -0.090 4.030 4.120 0.000 0.000 0.300 76 V C 0.990 177.073 176.094 -0.018 0.000 1.019 76 V CA 0.394 62.695 62.300 0.001 0.000 1.160 76 V CB 0.138 31.969 31.823 0.014 0.000 0.901 76 V HN 0.812 nan 8.190 nan 0.000 0.481 77 S N 5.740 121.383 115.700 -0.095 0.000 2.466 77 S HA 0.115 4.585 4.470 0.000 0.000 0.286 77 S C -0.357 174.035 174.600 -0.346 0.000 1.221 77 S CA -0.114 58.002 58.200 -0.140 0.000 1.091 77 S CB -0.333 62.792 63.200 -0.125 0.000 0.956 77 S HN 0.629 nan 8.310 nan 0.000 0.501 78 Y N 4.944 125.103 120.300 -0.236 0.000 2.365 78 Y HA 0.284 4.834 4.550 0.000 0.000 0.340 78 Y C 0.021 175.783 175.900 -0.229 0.000 1.016 78 Y CA -0.218 57.732 58.100 -0.250 0.000 1.196 78 Y CB 0.249 38.679 38.460 -0.051 0.000 1.167 78 Y HN 0.626 nan 8.280 nan 0.000 0.509 79 Y N 2.955 122.742 120.300 -0.855 0.000 2.222 79 Y HA 0.202 4.752 4.550 0.000 0.000 0.290 79 Y C 1.305 176.614 175.900 -0.986 0.000 1.123 79 Y CA 0.703 58.184 58.100 -1.032 0.000 1.120 79 Y CB -0.298 37.235 38.460 -1.545 0.000 1.060 79 Y HN 0.598 nan 8.280 nan 0.000 0.508 80 T N -1.520 112.555 114.554 -0.798 0.000 2.718 80 T HA 0.605 4.955 4.350 0.000 0.000 0.306 80 T C -1.552 173.079 174.700 -0.116 0.000 1.485 80 T CA -0.641 61.228 62.100 -0.386 0.000 0.997 80 T CB 1.070 69.996 68.868 0.097 0.000 1.504 80 T HN -0.042 nan 8.240 nan 0.000 0.497 81 S N 0.801 116.596 115.700 0.158 0.000 2.549 81 S HA 0.931 5.401 4.470 0.000 0.000 0.280 81 S C -1.656 173.061 174.600 0.194 0.000 1.109 81 S CA -0.696 57.564 58.200 0.100 0.000 0.905 81 S CB 1.112 64.429 63.200 0.195 0.000 1.081 81 S HN 0.732 nan 8.310 nan 0.000 0.477 82 F N -1.160 118.844 119.950 0.089 0.000 2.678 82 F HA 0.696 5.223 4.527 0.000 0.000 0.308 82 F C -1.314 174.475 175.800 -0.018 0.000 1.118 82 F CA -1.337 56.679 58.000 0.028 0.000 0.959 82 F CB 0.450 39.449 39.000 -0.002 0.000 1.305 82 F HN 0.249 nan 8.300 nan 0.000 0.443 83 V N 2.716 122.720 119.914 0.149 0.000 2.461 83 V HA 0.455 4.575 4.120 0.000 0.000 0.275 83 V C -0.266 175.811 176.094 -0.028 0.000 1.047 83 V CA -0.635 61.687 62.300 0.036 0.000 0.955 83 V CB 1.124 32.972 31.823 0.040 0.000 0.988 83 V HN 0.669 nan 8.190 nan 0.000 0.471 84 V N 6.185 125.990 119.914 -0.183 0.000 2.326 84 V HA 0.394 4.514 4.120 0.000 0.000 0.281 84 V C 0.646 176.685 176.094 -0.092 0.000 1.015 84 V CA -0.412 61.722 62.300 -0.277 0.000 0.823 84 V CB 0.364 31.697 31.823 -0.817 0.000 1.009 84 V HN 0.983 nan 8.190 nan 0.000 0.436 85 K N 3.560 123.931 120.400 -0.048 0.000 2.554 85 K HA -0.305 4.015 4.320 0.000 0.000 0.167 85 K C 0.757 177.368 176.600 0.019 0.000 0.814 85 K CA 2.590 58.875 56.287 -0.002 0.000 0.416 85 K CB -0.639 31.871 32.500 0.016 0.000 0.752 85 K HN 0.949 nan 8.250 nan 0.000 0.770 86 D N 0.703 121.128 120.400 0.041 0.000 2.463 86 D HA 0.200 4.840 4.640 0.000 0.000 0.224 86 D C -0.326 176.017 176.300 0.072 0.000 1.174 86 D CA 0.051 54.080 54.000 0.048 0.000 0.829 86 D CB 0.533 41.359 40.800 0.044 0.000 0.993 86 D HN 0.385 nan 8.370 nan 0.000 0.497 87 E N 0.113 120.371 120.200 0.097 0.000 2.222 87 E HA 0.437 4.787 4.350 0.000 0.000 0.267 87 E C -1.581 175.129 176.600 0.183 0.000 0.884 87 E CA -1.175 55.328 56.400 0.171 0.000 0.764 87 E CB 1.882 31.767 29.700 0.308 0.000 1.169 87 E HN 0.059 nan 8.360 nan 0.000 0.413 88 L N 4.621 125.952 121.223 0.180 0.000 2.264 88 L HA 0.470 4.810 4.340 0.000 0.000 0.289 88 L C -1.707 175.299 176.870 0.228 0.000 1.044 88 L CA -0.267 54.658 54.840 0.143 0.000 0.807 88 L CB 0.387 42.484 42.059 0.063 0.000 1.192 88 L HN 0.483 nan 8.230 nan 0.000 0.425 89 W N 6.693 127.825 121.300 -0.280 0.000 2.349 89 W HA 0.528 5.188 4.660 0.000 0.000 0.309 89 W C -0.944 175.313 176.519 -0.436 0.000 1.083 89 W CA -0.806 56.285 57.345 -0.423 0.000 1.224 89 W CB 1.043 30.069 29.460 -0.725 0.000 1.256 89 W HN 0.316 nan 8.180 nan 0.000 0.461 90 L N 4.944 126.089 121.223 -0.130 0.000 2.276 90 L HA 0.429 4.769 4.340 0.000 0.000 0.286 90 L C -0.163 176.621 176.870 -0.144 0.000 1.024 90 L CA -1.039 53.756 54.840 -0.075 0.000 0.826 90 L CB 0.645 42.695 42.059 -0.015 0.000 1.211 90 L HN -0.062 nan 8.230 nan 0.000 0.422 91 V N 5.472 125.278 119.914 -0.181 0.000 2.406 91 V HA 0.453 4.573 4.120 0.000 0.000 0.272 91 V C 0.358 176.284 176.094 -0.280 0.000 1.043 91 V CA -0.264 61.903 62.300 -0.221 0.000 0.915 91 V CB 1.121 32.809 31.823 -0.226 0.000 0.988 91 V HN 0.824 nan 8.190 nan 0.000 0.466 92 M N 2.740 122.171 119.600 -0.281 0.000 2.667 92 M HA 0.640 5.120 4.480 0.000 0.000 0.286 92 M C -0.678 175.314 176.300 -0.513 0.000 1.270 92 M CA -1.080 53.908 55.300 -0.519 0.000 0.826 92 M CB 2.101 34.553 32.600 -0.247 0.000 1.743 92 M HN 0.318 nan 8.290 nan 0.000 0.460 93 K N 1.387 121.376 120.400 -0.685 0.000 2.448 93 K HA 0.287 4.607 4.320 0.000 0.000 0.278 93 K C -1.316 175.249 176.600 -0.059 0.000 1.009 93 K CA -0.202 55.949 56.287 -0.226 0.000 0.995 93 K CB 0.590 32.993 32.500 -0.161 0.000 0.917 93 K HN 0.750 nan 8.250 nan 0.000 0.481 94 L N 5.744 126.995 121.223 0.048 0.000 2.281 94 L HA 0.224 4.564 4.340 0.000 0.000 0.285 94 L C -1.088 175.807 176.870 0.043 0.000 1.074 94 L CA -0.740 54.126 54.840 0.043 0.000 0.817 94 L CB 0.535 42.641 42.059 0.078 0.000 1.168 94 L HN 0.549 nan 8.230 nan 0.000 0.434 95 L N 4.012 125.249 121.223 0.023 0.000 2.282 95 L HA 0.284 4.624 4.340 0.000 0.000 0.288 95 L C 1.085 177.970 176.870 0.024 0.000 1.033 95 L CA 0.161 55.015 54.840 0.024 0.000 0.807 95 L CB 1.845 43.912 42.059 0.013 0.000 1.209 95 L HN 0.683 nan 8.230 nan 0.000 0.423 96 S N 0.022 115.739 115.700 0.028 0.000 2.528 96 S HA 0.024 4.494 4.470 0.000 0.000 0.219 96 S C 1.561 176.170 174.600 0.014 0.000 0.985 96 S CA 0.311 58.526 58.200 0.024 0.000 0.914 96 S CB -0.015 63.203 63.200 0.030 0.000 0.776 96 S HN 0.738 nan 8.310 nan 0.000 0.526 97 G N 0.951 109.758 108.800 0.012 0.000 2.813 97 G HA2 0.461 4.421 3.960 0.000 0.000 0.209 97 G HA3 0.461 4.421 3.960 0.000 0.000 0.209 97 G C 0.938 175.840 174.900 0.002 0.000 1.150 97 G CA 0.070 45.174 45.100 0.006 0.000 0.785 97 G HN 1.091 nan 8.290 nan 0.000 0.535 98 G N -0.260 108.543 108.800 0.005 0.000 2.698 98 G HA2 0.044 4.004 3.960 0.000 0.000 0.233 98 G HA3 0.044 4.004 3.960 0.000 0.000 0.233 98 G C 0.283 175.187 174.900 0.007 0.000 1.352 98 G CA 0.205 45.307 45.100 0.004 0.000 0.879 98 G HN 1.489 nan 8.290 nan 0.000 0.567 99 S N -1.562 114.143 115.700 0.008 0.000 2.687 99 S HA 0.640 5.110 4.470 0.000 0.000 0.283 99 S C 1.317 175.924 174.600 0.011 0.000 1.170 99 S CA 0.141 58.348 58.200 0.012 0.000 1.008 99 S CB 1.871 65.080 63.200 0.014 0.000 1.026 99 S HN 1.534 nan 8.310 nan 0.000 0.541 100 V N 1.316 121.238 119.914 0.013 0.000 2.626 100 V HA -0.086 4.034 4.120 0.000 0.000 0.252 100 V C 2.285 178.385 176.094 0.011 0.000 1.067 100 V CA 1.503 63.810 62.300 0.012 0.000 1.081 100 V CB -1.069 30.762 31.823 0.012 0.000 0.686 100 V HN 0.829 nan 8.190 nan 0.000 0.468 101 L N 0.543 121.771 121.223 0.009 0.000 2.079 101 L HA -0.181 4.159 4.340 0.000 0.000 0.210 101 L C 2.068 178.946 176.870 0.012 0.000 1.081 101 L CA 2.015 56.858 54.840 0.006 0.000 0.752 101 L CB -0.820 41.243 42.059 0.007 0.000 0.896 101 L HN 0.304 nan 8.230 nan 0.000 0.433 102 D N -0.210 120.199 120.400 0.015 0.000 2.117 102 D HA -0.202 4.438 4.640 0.000 0.000 0.197 102 D C 2.291 178.615 176.300 0.040 0.000 0.987 102 D CA 2.004 56.017 54.000 0.021 0.000 0.829 102 D CB -0.173 40.632 40.800 0.008 0.000 0.961 102 D HN 0.463 nan 8.370 nan 0.000 0.460 103 I N 0.702 121.292 120.570 0.033 0.000 2.179 103 I HA -0.225 3.945 4.170 0.000 0.000 0.242 103 I C 2.461 178.625 176.117 0.078 0.000 1.088 103 I CA 0.733 62.066 61.300 0.055 0.000 1.357 103 I CB -0.239 37.782 38.000 0.036 0.000 1.051 103 I HN -0.058 nan 8.210 nan 0.000 0.409 104 I N 0.818 121.412 120.570 0.040 0.000 2.127 104 I HA -0.313 3.857 4.170 0.000 0.000 0.241 104 I C 2.576 178.695 176.117 0.004 0.000 1.075 104 I CA 1.626 62.936 61.300 0.017 0.000 1.334 104 I CB -0.442 37.551 38.000 -0.011 0.000 1.040 104 I HN 0.154 nan 8.210 nan 0.000 0.405 105 K N -0.366 120.042 120.400 0.012 0.000 2.103 105 K HA -0.283 4.037 4.320 0.000 0.000 0.207 105 K C 2.183 178.798 176.600 0.025 0.000 1.048 105 K CA 1.870 58.157 56.287 0.001 0.000 0.930 105 K CB -0.385 32.124 32.500 0.016 0.000 0.716 105 K HN 0.364 nan 8.250 nan 0.000 0.444 106 H N 0.832 119.890 119.070 -0.020 0.000 2.353 106 H HA -0.033 4.523 4.556 0.000 0.000 0.300 106 H C 1.773 177.099 175.328 -0.003 0.000 1.090 106 H CA 1.702 57.745 56.048 -0.009 0.000 1.327 106 H CB -0.052 29.709 29.762 -0.001 0.000 1.383 106 H HN 0.086 nan 8.280 nan 0.000 0.508 107 I N -0.616 119.930 120.570 -0.040 0.000 2.252 107 I HA -0.214 3.956 4.170 0.000 0.000 0.245 107 I C 2.245 178.329 176.117 -0.055 0.000 1.102 107 I CA 0.866 62.130 61.300 -0.060 0.000 1.385 107 I CB -0.130 37.895 38.000 0.041 0.000 1.064 107 I HN 0.161 nan 8.210 nan 0.000 0.414 108 V N 1.016 120.861 119.914 -0.115 0.000 2.358 108 V HA -0.257 3.863 4.120 0.000 0.000 0.246 108 V C 2.719 178.699 176.094 -0.191 0.000 1.047 108 V CA 1.890 64.008 62.300 -0.304 0.000 1.035 108 V CB -0.971 30.618 31.823 -0.391 0.000 0.658 108 V HN 0.484 nan 8.190 nan 0.000 0.452 109 A N 1.161 123.900 122.820 -0.135 0.000 1.933 109 A HA -0.221 4.099 4.320 0.000 0.000 0.218 109 A C 2.141 179.678 177.584 -0.078 0.000 1.175 109 A CA 1.974 53.954 52.037 -0.094 0.000 0.628 109 A CB -0.372 18.582 19.000 -0.077 0.000 0.814 109 A HN 0.736 nan 8.150 nan 0.000 0.444 110 K N -1.384 118.944 120.400 -0.121 0.000 2.417 110 K HA 0.359 4.679 4.320 0.000 0.000 0.196 110 K C 0.812 177.408 176.600 -0.007 0.000 1.023 110 K CA 0.531 56.765 56.287 -0.088 0.000 1.122 110 K CB -0.362 32.035 32.500 -0.172 0.000 0.850 110 K HN 0.762 nan 8.250 nan 0.000 0.521 111 G N 2.021 110.872 108.800 0.085 0.000 2.273 111 G HA2 -0.272 3.688 3.960 0.000 0.000 0.280 111 G HA3 -0.272 3.688 3.960 0.000 0.000 0.280 111 G C -0.041 174.917 174.900 0.095 0.000 1.047 111 G CA 0.444 45.664 45.100 0.200 0.000 0.869 111 G HN 0.613 nan 8.290 nan 0.000 0.502 112 E N -0.146 120.124 120.200 0.117 0.000 2.451 112 E HA 0.050 4.400 4.350 0.000 0.000 0.194 112 E C 1.632 178.269 176.600 0.063 0.000 1.027 112 E CA 0.076 56.498 56.400 0.036 0.000 0.914 112 E CB 0.017 29.725 29.700 0.014 0.000 1.054 112 E HN 0.864 nan 8.360 nan 0.000 0.461 113 H N 0.643 119.702 119.070 -0.019 0.000 2.539 113 H HA 0.073 4.629 4.556 0.000 0.000 0.267 113 H C 0.172 175.505 175.328 0.007 0.000 0.982 113 H CA -0.157 55.890 56.048 -0.002 0.000 1.146 113 H CB -0.390 29.365 29.762 -0.011 0.000 1.382 113 H HN -0.023 nan 8.280 nan 0.000 0.577 114 K N 1.458 121.649 120.400 -0.348 0.000 2.416 114 K HA 0.150 4.470 4.320 0.000 0.000 0.283 114 K C -0.033 176.505 176.600 -0.103 0.000 1.037 114 K CA 0.350 56.491 56.287 -0.244 0.000 0.995 114 K CB 0.787 33.157 32.500 -0.217 0.000 0.938 114 K HN 0.119 nan 8.250 nan 0.000 0.475 115 S N 0.563 116.224 115.700 -0.065 0.000 2.857 115 S HA -0.137 4.333 4.470 0.000 0.000 0.268 115 S C 0.483 175.074 174.600 -0.016 0.000 1.297 115 S CA 1.048 59.220 58.200 -0.046 0.000 1.280 115 S CB -1.781 61.374 63.200 -0.074 0.000 1.562 115 S HN 1.570 nan 8.310 nan 0.000 0.661 116 G N -1.323 107.518 108.800 0.069 0.000 2.362 116 G HA2 0.261 4.221 3.960 0.000 0.000 0.656 116 G HA3 0.261 4.221 3.960 0.000 0.000 0.656 116 G C -0.109 174.895 174.900 0.173 0.000 1.376 116 G CA -0.334 44.901 45.100 0.225 0.000 0.971 116 G HN 0.752 nan 8.290 nan 0.000 0.636 117 V N 0.173 120.218 119.914 0.219 0.000 2.693 117 V HA 0.388 4.508 4.120 0.000 0.000 0.223 117 V C 1.348 177.513 176.094 0.118 0.000 1.131 117 V CA 0.855 63.239 62.300 0.140 0.000 1.177 117 V CB -0.722 31.156 31.823 0.091 0.000 0.852 117 V HN 0.607 nan 8.190 nan 0.000 0.507 118 L N 1.148 122.443 121.223 0.120 0.000 2.371 118 L HA 0.294 4.634 4.340 0.000 0.000 0.272 118 L C 0.112 177.055 176.870 0.122 0.000 1.124 118 L CA 0.256 55.150 54.840 0.089 0.000 0.816 118 L CB 0.033 42.125 42.059 0.054 0.000 1.129 118 L HN 0.281 nan 8.230 nan 0.000 0.448 119 D N 1.654 122.084 120.400 0.050 0.000 2.423 119 D HA -0.066 4.574 4.640 0.000 0.000 0.238 119 D C 0.932 177.249 176.300 0.028 0.000 1.142 119 D CA 0.149 54.152 54.000 0.006 0.000 0.884 119 D CB 0.911 41.696 40.800 -0.024 0.000 1.199 119 D HN 0.612 nan 8.370 nan 0.000 0.438 120 E N 0.655 120.853 120.200 -0.004 0.000 2.110 120 E HA -0.194 4.156 4.350 0.000 0.000 0.193 120 E C 1.759 178.338 176.600 -0.034 0.000 0.988 120 E CA 1.181 57.582 56.400 0.001 0.000 0.804 120 E CB 0.225 29.927 29.700 0.003 0.000 0.745 120 E HN 0.463 nan 8.360 nan 0.000 0.458 121 S N -0.669 114.994 115.700 -0.061 0.000 2.387 121 S HA -0.111 4.359 4.470 0.000 0.000 0.226 121 S C 2.049 176.614 174.600 -0.059 0.000 1.026 121 S CA 1.418 59.563 58.200 -0.092 0.000 0.972 121 S CB -0.468 62.690 63.200 -0.070 0.000 0.814 121 S HN 0.153 nan 8.310 nan 0.000 0.477 122 T N 2.919 117.461 114.554 -0.021 0.000 2.777 122 T HA 0.137 4.487 4.350 0.000 0.000 0.266 122 T C 1.756 176.476 174.700 0.033 0.000 1.040 122 T CA 1.412 63.516 62.100 0.006 0.000 1.141 122 T CB -0.496 68.381 68.868 0.014 0.000 0.868 122 T HN 0.384 nan 8.240 nan 0.000 0.444 123 I N 1.498 122.092 120.570 0.040 0.000 2.226 123 I HA -0.184 3.986 4.170 0.000 0.000 0.245 123 I C 2.957 179.201 176.117 0.211 0.000 1.100 123 I CA 1.095 62.453 61.300 0.097 0.000 1.374 123 I CB -0.514 37.494 38.000 0.013 0.000 1.057 123 I HN 0.197 nan 8.210 nan 0.000 0.413 124 A N 0.475 123.339 122.820 0.073 0.000 1.883 124 A HA -0.219 4.101 4.320 0.000 0.000 0.217 124 A C 2.396 180.081 177.584 0.169 0.000 1.186 124 A CA 2.592 54.566 52.037 -0.106 0.000 0.624 124 A CB -1.127 17.445 19.000 -0.714 0.000 0.822 124 A HN 0.402 nan 8.150 nan 0.000 0.444 125 T N 0.208 114.808 114.554 0.077 0.000 2.737 125 T HA -0.059 4.291 4.350 0.000 0.000 0.265 125 T C 1.840 176.615 174.700 0.126 0.000 1.038 125 T CA 1.462 63.616 62.100 0.089 0.000 1.144 125 T CB -0.392 68.497 68.868 0.035 0.000 0.866 125 T HN 0.406 nan 8.240 nan 0.000 0.434 126 I N 0.742 121.386 120.570 0.124 0.000 2.179 126 I HA -0.123 4.047 4.170 0.000 0.000 0.242 126 I C 2.271 178.494 176.117 0.176 0.000 1.088 126 I CA 1.288 62.659 61.300 0.118 0.000 1.357 126 I CB -0.335 37.716 38.000 0.086 0.000 1.051 126 I HN 0.182 nan 8.210 nan 0.000 0.409 127 L N 0.016 121.414 121.223 0.292 0.000 2.217 127 L HA -0.142 4.198 4.340 0.000 0.000 0.211 127 L C 2.715 179.807 176.870 0.370 0.000 1.107 127 L CA 0.824 55.919 54.840 0.425 0.000 0.783 127 L CB -0.526 41.878 42.059 0.574 0.000 0.919 127 L HN 0.237 nan 8.230 nan 0.000 0.442 128 R N 0.268 120.929 120.500 0.267 0.000 2.081 128 R HA -0.165 4.175 4.340 0.000 0.000 0.235 128 R C 2.110 178.390 176.300 -0.034 0.000 1.131 128 R CA 1.308 57.380 56.100 -0.048 0.000 0.960 128 R CB 0.081 30.456 30.300 0.123 0.000 0.856 128 R HN 0.310 nan 8.270 nan 0.000 0.436 129 E N 0.052 120.282 120.200 0.050 0.000 2.106 129 E HA -0.122 4.228 4.350 0.000 0.000 0.192 129 E C 2.104 178.721 176.600 0.029 0.000 0.984 129 E CA 1.013 57.434 56.400 0.035 0.000 0.806 129 E CB -0.172 29.555 29.700 0.044 0.000 0.750 129 E HN 0.196 nan 8.360 nan 0.000 0.458 130 V N 1.536 121.499 119.914 0.081 0.000 2.295 130 V HA -0.231 3.889 4.120 0.000 0.000 0.246 130 V C 2.453 178.541 176.094 -0.010 0.000 1.049 130 V CA 1.338 63.697 62.300 0.098 0.000 1.024 130 V CB -0.487 31.490 31.823 0.257 0.000 0.648 130 V HN 0.153 nan 8.190 nan 0.000 0.447 131 L N 0.072 121.235 121.223 -0.099 0.000 2.093 131 L HA -0.127 4.213 4.340 0.000 0.000 0.208 131 L C 2.373 179.063 176.870 -0.301 0.000 1.085 131 L CA 1.832 56.421 54.840 -0.418 0.000 0.755 131 L CB -0.708 40.932 42.059 -0.699 0.000 0.904 131 L HN 0.373 nan 8.230 nan 0.000 0.435 132 E N -1.093 118.991 120.200 -0.193 0.000 2.150 132 E HA -0.141 4.209 4.350 0.000 0.000 0.193 132 E C 2.066 178.543 176.600 -0.205 0.000 0.985 132 E CA 0.826 57.143 56.400 -0.139 0.000 0.814 132 E CB -0.371 29.314 29.700 -0.024 0.000 0.752 132 E HN 0.650 nan 8.360 nan 0.000 0.466 133 G N 1.250 109.952 108.800 -0.163 0.000 2.418 133 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 133 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 133 G C 1.571 176.305 174.900 -0.275 0.000 1.158 133 G CA 0.380 45.354 45.100 -0.209 0.000 0.771 133 G HN 0.091 nan 8.290 nan 0.000 0.545 134 L N -0.049 120.989 121.223 -0.308 0.000 2.093 134 L HA -0.011 4.329 4.340 0.000 0.000 0.208 134 L C 2.760 179.218 176.870 -0.686 0.000 1.085 134 L CA 1.247 55.787 54.840 -0.501 0.000 0.755 134 L CB -0.355 41.444 42.059 -0.433 0.000 0.904 134 L HN 0.339 nan 8.230 nan 0.000 0.435 135 E N -0.156 119.793 120.200 -0.419 0.000 2.058 135 E HA -0.311 4.039 4.350 0.000 0.000 0.194 135 E C 2.197 178.634 176.600 -0.272 0.000 0.997 135 E CA 1.716 57.943 56.400 -0.288 0.000 0.801 135 E CB -0.205 29.381 29.700 -0.190 0.000 0.746 135 E HN 0.439 nan 8.360 nan 0.000 0.450 136 Y N 1.256 121.292 120.300 -0.440 0.000 2.128 136 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 136 Y C 2.001 177.694 175.900 -0.344 0.000 1.154 136 Y CA 1.794 59.632 58.100 -0.435 0.000 1.149 136 Y CB -0.364 37.635 38.460 -0.768 0.000 0.976 136 Y HN 0.029 nan 8.280 nan 0.000 0.505 137 L N -0.821 120.108 121.223 -0.489 0.000 2.017 137 L HA -0.276 4.064 4.340 0.000 0.000 0.208 137 L C 2.422 179.111 176.870 -0.301 0.000 1.073 137 L CA 1.965 56.502 54.840 -0.504 0.000 0.745 137 L CB -0.843 40.965 42.059 -0.418 0.000 0.894 137 L HN 0.379 nan 8.230 nan 0.000 0.432 138 H N -0.728 118.184 119.070 -0.262 0.000 2.423 138 H HA -0.095 4.461 4.556 0.000 0.000 0.297 138 H C 2.142 177.263 175.328 -0.346 0.000 1.075 138 H CA 0.398 56.274 56.048 -0.286 0.000 1.342 138 H CB 0.204 29.756 29.762 -0.350 0.000 1.395 138 H HN 0.123 nan 8.280 nan 0.000 0.530 139 K N 1.077 121.342 120.400 -0.225 0.000 2.103 139 K HA -0.112 4.208 4.320 0.000 0.000 0.207 139 K C 0.947 177.405 176.600 -0.236 0.000 1.048 139 K CA 1.093 57.242 56.287 -0.230 0.000 0.930 139 K CB -0.238 32.131 32.500 -0.218 0.000 0.716 139 K HN 0.415 nan 8.250 nan 0.000 0.444 140 N N -0.524 117.985 118.700 -0.318 0.000 2.370 140 N HA 0.044 4.784 4.740 0.000 0.000 0.198 140 N C 0.402 175.825 175.510 -0.144 0.000 1.156 140 N CA 0.432 53.325 53.050 -0.262 0.000 0.839 140 N CB 0.692 38.938 38.487 -0.402 0.000 0.989 140 N HN 0.261 nan 8.380 nan 0.000 0.468 141 G N 0.323 109.052 108.800 -0.118 0.000 2.198 141 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 141 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 141 G C -0.226 174.686 174.900 0.020 0.000 1.025 141 G CA 0.059 45.129 45.100 -0.051 0.000 0.769 141 G HN 0.229 nan 8.290 nan 0.000 0.507 142 Q N -0.879 118.949 119.800 0.047 0.000 2.297 142 Q HA 0.792 5.132 4.340 0.000 0.000 0.269 142 Q C 0.283 176.464 176.000 0.302 0.000 1.051 142 Q CA -0.568 55.339 55.803 0.174 0.000 0.869 142 Q CB 2.030 30.876 28.738 0.181 0.000 1.346 142 Q HN 0.463 nan 8.270 nan 0.000 0.457 143 I N 0.559 121.355 120.570 0.377 0.000 2.533 143 I HA 0.187 4.357 4.170 0.000 0.000 0.290 143 I C 1.195 177.605 176.117 0.489 0.000 1.056 143 I CA -0.665 60.896 61.300 0.434 0.000 1.057 143 I CB 2.004 40.209 38.000 0.342 0.000 1.240 143 I HN 0.671 nan 8.210 nan 0.000 0.423 144 H N 6.173 125.491 119.070 0.413 0.000 2.333 144 H HA 0.028 4.584 4.556 0.000 0.000 0.302 144 H C 0.982 176.490 175.328 0.300 0.000 1.075 144 H CA 2.145 58.437 56.048 0.406 0.000 1.348 144 H CB 0.479 30.417 29.762 0.293 0.000 1.393 144 H HN 0.681 nan 8.280 nan 0.000 0.509 145 R N -1.139 119.592 120.500 0.385 0.000 3.415 145 R HA -0.168 4.172 4.340 0.000 0.000 0.433 145 R C -0.342 176.103 176.300 0.242 0.000 0.524 145 R CA 1.354 57.613 56.100 0.266 0.000 1.484 145 R CB -1.430 28.987 30.300 0.196 0.000 2.053 145 R HN 0.325 nan 8.270 nan 0.000 0.346 146 D N 0.686 121.330 120.400 0.407 0.000 2.997 146 D HA 0.146 4.786 4.640 0.000 0.000 0.362 146 D C -0.948 175.586 176.300 0.390 0.000 1.298 146 D CA -0.146 54.051 54.000 0.328 0.000 0.756 146 D CB 1.097 42.017 40.800 0.199 0.000 1.216 146 D HN 0.114 nan 8.370 nan 0.000 0.496 147 V N 1.701 121.792 119.914 0.296 0.000 2.455 147 V HA 0.638 4.758 4.120 0.000 0.000 0.273 147 V C -0.606 175.549 176.094 0.101 0.000 1.045 147 V CA 0.275 62.638 62.300 0.105 0.000 0.976 147 V CB 0.246 32.109 31.823 0.067 0.000 0.993 147 V HN 0.316 nan 8.190 nan 0.000 0.475 148 K N 4.505 124.940 120.400 0.059 0.000 2.607 148 K HA 0.763 5.083 4.320 0.000 0.000 0.287 148 K C 0.394 177.005 176.600 0.017 0.000 0.996 148 K CA -0.380 55.930 56.287 0.039 0.000 0.876 148 K CB 1.190 33.726 32.500 0.059 0.000 1.496 148 K HN 0.523 nan 8.250 nan 0.000 0.415 149 A N 0.866 123.686 122.820 0.000 0.000 1.940 149 A HA -0.053 4.267 4.320 0.000 0.000 0.219 149 A C 1.970 179.561 177.584 0.012 0.000 1.176 149 A CA 2.062 54.097 52.037 -0.003 0.000 0.631 149 A CB -1.407 17.585 19.000 -0.014 0.000 0.814 149 A HN 0.882 nan 8.150 nan 0.000 0.446 150 G N -0.723 108.089 108.800 0.020 0.000 2.498 150 G HA2 -0.180 3.780 3.960 0.000 0.000 0.219 150 G HA3 -0.180 3.780 3.960 0.000 0.000 0.219 150 G C 1.028 175.950 174.900 0.038 0.000 1.119 150 G CA 0.912 46.028 45.100 0.027 0.000 0.766 150 G HN 0.515 nan 8.290 nan 0.000 0.552 151 N N -0.024 118.704 118.700 0.048 0.000 2.235 151 N HA 0.205 4.945 4.740 0.000 0.000 0.209 151 N C -0.143 175.390 175.510 0.038 0.000 1.122 151 N CA -0.071 53.019 53.050 0.065 0.000 0.845 151 N CB 0.595 39.154 38.487 0.120 0.000 1.004 151 N HN 0.254 nan 8.380 nan 0.000 0.499 152 I N 1.730 122.315 120.570 0.024 0.000 2.306 152 I HA 0.248 4.418 4.170 0.000 0.000 0.288 152 I C -0.291 175.839 176.117 0.021 0.000 1.036 152 I CA -0.375 60.936 61.300 0.019 0.000 1.221 152 I CB 0.934 38.945 38.000 0.018 0.000 1.385 152 I HN -0.295 nan 8.210 nan 0.000 0.472 153 L N 6.791 128.027 121.223 0.022 0.000 2.322 153 L HA 0.573 4.913 4.340 0.000 0.000 0.279 153 L C -0.369 176.511 176.870 0.015 0.000 1.036 153 L CA -0.758 54.093 54.840 0.018 0.000 0.807 153 L CB 1.611 43.681 42.059 0.017 0.000 1.226 153 L HN 0.432 nan 8.230 nan 0.000 0.433 154 L N 1.634 122.865 121.223 0.013 0.000 2.309 154 L HA 0.590 4.930 4.340 0.000 0.000 0.282 154 L C 0.626 177.503 176.870 0.012 0.000 1.036 154 L CA -0.474 54.373 54.840 0.012 0.000 0.806 154 L CB 1.638 43.703 42.059 0.011 0.000 1.220 154 L HN 0.647 nan 8.230 nan 0.000 0.429 155 G N 0.549 109.356 108.800 0.011 0.000 2.451 155 G HA2 0.231 4.191 3.960 0.000 0.000 0.303 155 G HA3 0.231 4.191 3.960 0.000 0.000 0.303 155 G C 0.773 175.682 174.900 0.015 0.000 1.166 155 G CA -0.341 44.767 45.100 0.014 0.000 0.884 155 G HN 0.782 nan 8.290 nan 0.000 0.514 156 E N 0.551 120.763 120.200 0.019 0.000 2.265 156 E HA -0.162 4.188 4.350 0.000 0.000 0.196 156 E C 0.648 177.257 176.600 0.015 0.000 0.996 156 E CA 1.296 57.707 56.400 0.018 0.000 0.832 156 E CB -0.048 29.667 29.700 0.025 0.000 0.756 156 E HN 0.611 nan 8.360 nan 0.000 0.491 157 D N 0.060 120.468 120.400 0.014 0.000 2.342 157 D HA 0.122 4.762 4.640 0.000 0.000 0.221 157 D C 1.127 177.431 176.300 0.006 0.000 1.101 157 D CA 0.337 54.343 54.000 0.010 0.000 0.837 157 D CB 0.058 40.864 40.800 0.010 0.000 0.938 157 D HN 0.275 nan 8.370 nan 0.000 0.508 158 G N 0.952 109.756 108.800 0.007 0.000 2.143 158 G HA2 -0.298 3.662 3.960 0.000 0.000 0.248 158 G HA3 -0.298 3.662 3.960 0.000 0.000 0.248 158 G C 0.346 175.249 174.900 0.005 0.000 0.991 158 G CA 0.416 45.520 45.100 0.006 0.000 0.689 158 G HN 0.753 nan 8.290 nan 0.000 0.522 159 S N -1.144 114.558 115.700 0.003 0.000 2.592 159 S HA 0.681 5.151 4.470 0.000 0.000 0.271 159 S C 0.073 174.676 174.600 0.005 0.000 1.326 159 S CA -0.219 57.981 58.200 -0.001 0.000 1.024 159 S CB 2.583 65.778 63.200 -0.009 0.000 0.921 159 S HN 1.042 nan 8.310 nan 0.000 0.527 160 V N 3.047 122.965 119.914 0.007 0.000 2.409 160 V HA 0.481 4.601 4.120 0.000 0.000 0.291 160 V C -0.339 175.763 176.094 0.014 0.000 1.020 160 V CA -0.502 61.808 62.300 0.017 0.000 0.848 160 V CB 1.046 32.888 31.823 0.031 0.000 0.990 160 V HN 0.969 nan 8.190 nan 0.000 0.430 161 Q N 4.024 123.833 119.800 0.015 0.000 2.359 161 Q HA 0.622 4.962 4.340 0.000 0.000 0.274 161 Q C -1.205 174.807 176.000 0.019 0.000 1.074 161 Q CA -0.726 55.085 55.803 0.014 0.000 0.810 161 Q CB 3.266 32.008 28.738 0.005 0.000 1.342 161 Q HN 0.656 nan 8.270 nan 0.000 0.427 162 I N 1.729 122.309 120.570 0.017 0.000 2.371 162 I HA 0.452 4.622 4.170 0.000 0.000 0.290 162 I C 0.106 176.276 176.117 0.089 0.000 1.028 162 I CA -0.335 60.970 61.300 0.009 0.000 1.345 162 I CB 1.039 38.994 38.000 -0.075 0.000 1.407 162 I HN 0.561 nan 8.210 nan 0.000 0.501 163 A N 3.947 126.839 122.820 0.120 0.000 2.281 163 A HA 0.562 4.883 4.320 0.000 0.000 0.329 163 A C 0.256 178.028 177.584 0.314 0.000 1.122 163 A CA -0.293 51.843 52.037 0.165 0.000 0.850 163 A CB 0.625 19.681 19.000 0.094 0.000 1.207 163 A HN 0.851 nan 8.150 nan 0.000 0.495 164 D N -1.967 118.561 120.400 0.213 0.000 3.059 164 D HA -0.164 4.476 4.640 0.000 0.000 0.208 164 D C -0.228 176.080 176.300 0.014 0.000 1.079 164 D CA 1.318 55.392 54.000 0.123 0.000 0.986 164 D CB -1.906 38.962 40.800 0.114 0.000 1.090 164 D HN 0.510 nan 8.370 nan 0.000 0.428 165 F N 1.112 121.054 119.950 -0.014 0.000 2.607 165 F HA 0.356 4.883 4.527 0.000 0.000 0.374 165 F C 1.609 177.322 175.800 -0.146 0.000 1.104 165 F CA 2.033 59.939 58.000 -0.157 0.000 1.296 165 F CB 0.333 39.368 39.000 0.057 0.000 1.085 165 F HN 0.312 nan 8.300 nan 0.000 0.584 166 G N 3.965 112.045 108.800 -1.200 0.000 2.662 166 G HA2 -0.264 3.696 3.960 0.000 0.000 0.236 166 G HA3 -0.264 3.696 3.960 0.000 0.000 0.236 166 G C 0.545 175.186 174.900 -0.431 0.000 1.212 166 G CA -0.240 44.293 45.100 -0.946 0.000 0.968 166 G HN 0.889 nan 8.290 nan 0.000 0.576 167 V N 1.108 120.836 119.914 -0.310 0.000 2.282 167 V HA -0.198 3.922 4.120 0.000 0.000 0.249 167 V C 3.108 179.194 176.094 -0.013 0.000 1.057 167 V CA 3.455 65.680 62.300 -0.124 0.000 1.032 167 V CB -1.072 30.682 31.823 -0.115 0.000 0.645 167 V HN 0.765 nan 8.190 nan 0.000 0.447 168 S N 0.134 115.794 115.700 -0.066 0.000 2.348 168 S HA -0.177 4.293 4.470 0.000 0.000 0.221 168 S C 2.198 176.783 174.600 -0.025 0.000 1.033 168 S CA 1.509 59.690 58.200 -0.032 0.000 1.010 168 S CB -0.584 62.598 63.200 -0.031 0.000 0.891 168 S HN 0.668 nan 8.310 nan 0.000 0.442 169 A N 0.711 123.485 122.820 -0.076 0.000 1.930 169 A HA -0.020 4.300 4.320 0.000 0.000 0.217 169 A C 1.894 179.474 177.584 -0.006 0.000 1.175 169 A CA 1.194 53.186 52.037 -0.076 0.000 0.627 169 A CB -0.820 18.018 19.000 -0.270 0.000 0.815 169 A HN 0.513 nan 8.150 nan 0.000 0.443 170 F N 0.510 120.373 119.950 -0.145 0.000 2.102 170 F HA -0.144 4.383 4.527 0.000 0.000 0.298 170 F C 1.835 177.600 175.800 -0.058 0.000 1.105 170 F CA 1.826 59.767 58.000 -0.099 0.000 1.239 170 F CB -0.088 38.828 39.000 -0.140 0.000 0.991 170 F HN 0.135 nan 8.300 nan 0.000 0.474 171 L N -0.287 120.908 121.223 -0.047 0.000 2.240 171 L HA -0.045 4.295 4.340 0.000 0.000 0.211 171 L C 2.638 179.437 176.870 -0.119 0.000 1.106 171 L CA 0.779 55.544 54.840 -0.125 0.000 0.793 171 L CB -0.923 41.137 42.059 0.001 0.000 0.927 171 L HN 0.237 nan 8.230 nan 0.000 0.446 172 A N -0.614 122.162 122.820 -0.073 0.000 2.066 172 A HA -0.087 4.233 4.320 0.000 0.000 0.218 172 A C 2.210 179.755 177.584 -0.066 0.000 1.157 172 A CA 1.767 53.774 52.037 -0.049 0.000 0.670 172 A CB -0.403 18.591 19.000 -0.010 0.000 0.804 172 A HN 0.353 nan 8.150 nan 0.000 0.453 173 T N -1.458 113.033 114.554 -0.105 0.000 3.042 173 T HA 0.480 4.830 4.350 0.000 0.000 0.245 173 T C 0.857 175.455 174.700 -0.170 0.000 1.029 173 T CA 0.899 62.937 62.100 -0.104 0.000 1.120 173 T CB 0.363 69.200 68.868 -0.052 0.000 0.917 173 T HN 1.377 nan 8.240 nan 0.000 0.467 174 G N -0.261 108.347 108.800 -0.320 0.000 2.375 174 G HA2 0.329 4.289 3.960 0.000 0.000 0.663 174 G HA3 0.329 4.289 3.960 0.000 0.000 0.663 174 G C 0.308 174.798 174.900 -0.684 0.000 1.391 174 G CA -0.364 44.513 45.100 -0.372 0.000 0.949 174 G HN 0.275 nan 8.290 nan 0.000 0.646 175 G N -1.068 107.416 108.800 -0.526 0.000 3.042 175 G HA2 0.721 4.681 3.960 0.000 0.000 0.212 175 G HA3 0.721 4.681 3.960 0.000 0.000 0.212 175 G C 0.520 175.368 174.900 -0.086 0.000 1.166 175 G CA 2.167 47.013 45.100 -0.423 0.000 0.767 175 G HN 2.112 nan 8.290 nan 0.000 0.546 190 P HA 0.393 nan 4.420 nan 0.000 0.266 190 P C 1.066 178.406 177.300 0.067 0.000 1.561 190 P CA -0.240 62.918 63.100 0.098 0.000 1.089 190 P CB -0.343 31.382 31.700 0.043 0.000 1.534 191 C N -1.229 118.088 119.300 0.028 0.000 2.422 191 C HA -0.031 4.429 4.460 0.000 0.000 0.279 191 C C 1.906 176.684 174.990 -0.354 0.000 1.305 191 C CA 0.448 59.282 59.018 -0.308 0.000 1.757 191 C CB -1.255 26.019 27.740 -0.777 0.000 1.962 191 C HN 0.491 nan 8.230 nan 0.000 0.499 192 W N -0.803 120.492 121.300 -0.007 0.000 3.278 192 W HA 0.370 5.030 4.660 0.000 0.000 0.308 192 W C 0.963 177.476 176.519 -0.009 0.000 1.253 192 W CA -0.495 56.846 57.345 -0.008 0.000 1.759 192 W CB -0.367 29.089 29.460 -0.008 0.000 1.093 192 W HN 0.279 nan 8.180 nan 0.000 0.648 193 M N 1.609 121.318 119.600 0.181 0.000 2.238 193 M HA 0.331 4.811 4.480 0.000 0.000 0.350 193 M C 0.643 176.976 176.300 0.055 0.000 1.321 193 M CA 0.162 55.525 55.300 0.105 0.000 1.097 193 M CB 0.768 33.414 32.600 0.078 0.000 1.713 193 M HN -0.134 nan 8.290 nan 0.000 0.455 194 A N 7.652 130.499 122.820 0.044 0.000 2.445 194 A HA 0.306 4.626 4.320 0.000 0.000 0.242 194 A C -1.730 175.857 177.584 0.006 0.000 1.075 194 A CA -1.258 50.791 52.037 0.020 0.000 0.777 194 A CB -0.436 18.573 19.000 0.016 0.000 1.013 194 A HN 0.756 nan 8.150 nan 0.000 0.493 195 P HA -0.209 nan 4.420 nan 0.000 0.216 195 P C 0.691 177.981 177.300 -0.016 0.000 1.153 195 P CA 1.745 64.838 63.100 -0.013 0.000 0.858 195 P CB 0.097 31.786 31.700 -0.019 0.000 0.789 196 E N -0.034 120.155 120.200 -0.018 0.000 2.085 196 E HA -0.120 4.230 4.350 0.000 0.000 0.194 196 E C 2.133 178.725 176.600 -0.014 0.000 0.994 196 E CA 1.035 57.421 56.400 -0.024 0.000 0.801 196 E CB -1.499 28.183 29.700 -0.029 0.000 0.743 196 E HN 0.100 nan 8.360 nan 0.000 0.453 197 V N 0.847 120.758 119.914 -0.005 0.000 2.358 197 V HA -0.266 3.854 4.120 0.000 0.000 0.246 197 V C 2.249 178.346 176.094 0.004 0.000 1.047 197 V CA 1.922 64.223 62.300 0.002 0.000 1.035 197 V CB -0.552 31.277 31.823 0.011 0.000 0.658 197 V HN 0.274 nan 8.190 nan 0.000 0.452 198 M N -0.314 119.288 119.600 0.003 0.000 2.108 198 M HA -0.235 4.245 4.480 0.000 0.000 0.261 198 M C 2.248 178.547 176.300 -0.003 0.000 1.066 198 M CA 1.996 57.297 55.300 0.001 0.000 1.107 198 M CB -0.592 32.006 32.600 -0.003 0.000 1.356 198 M HN 0.376 nan 8.290 nan 0.000 0.406 199 E N -0.043 120.153 120.200 -0.007 0.000 2.110 199 E HA -0.219 4.131 4.350 0.000 0.000 0.193 199 E C 2.117 178.721 176.600 0.008 0.000 0.988 199 E CA 1.084 57.481 56.400 -0.005 0.000 0.804 199 E CB -0.116 29.576 29.700 -0.013 0.000 0.745 199 E HN 0.591 nan 8.360 nan 0.000 0.458 200 Q N 0.119 119.923 119.800 0.007 0.000 2.172 200 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 200 Q C 2.385 178.389 176.000 0.007 0.000 0.964 200 Q CA 0.858 56.669 55.803 0.014 0.000 0.855 200 Q CB 0.208 28.950 28.738 0.007 0.000 0.918 200 Q HN 0.177 nan 8.270 nan 0.000 0.444 201 V N 1.202 121.117 119.914 0.003 0.000 2.270 201 V HA -0.261 3.859 4.120 0.000 0.000 0.245 201 V C 2.434 178.524 176.094 -0.007 0.000 1.043 201 V CA 1.957 64.257 62.300 -0.000 0.000 1.014 201 V CB -0.610 31.215 31.823 0.004 0.000 0.645 201 V HN 0.339 nan 8.190 nan 0.000 0.447 202 R N 0.652 121.147 120.500 -0.009 0.000 2.081 202 R HA 0.066 4.406 4.340 0.000 0.000 0.235 202 R C 1.002 177.281 176.300 -0.036 0.000 1.131 202 R CA 1.270 57.359 56.100 -0.018 0.000 0.960 202 R CB -0.337 29.954 30.300 -0.015 0.000 0.856 202 R HN 0.640 nan 8.270 nan 0.000 0.436 203 G N -0.505 108.278 108.800 -0.029 0.000 2.692 203 G HA2 -0.264 3.696 3.960 0.000 0.000 0.686 203 G HA3 -0.264 3.696 3.960 0.000 0.000 0.686 203 G C -0.516 174.348 174.900 -0.061 0.000 1.243 203 G CA -0.225 44.835 45.100 -0.066 0.000 0.782 203 G HN 0.484 nan 8.290 nan 0.000 0.625 204 Y N 0.587 120.866 120.300 -0.035 0.000 2.330 204 Y HA 0.604 5.154 4.550 0.000 0.000 0.341 204 Y C 0.718 176.592 175.900 -0.044 0.000 1.278 204 Y CA -0.108 57.958 58.100 -0.057 0.000 1.453 204 Y CB 0.622 39.044 38.460 -0.065 0.000 1.342 204 Y HN 0.912 nan 8.280 nan 0.000 0.590 205 D N 1.495 121.937 120.400 0.070 0.000 2.723 205 D HA 0.140 4.780 4.640 0.000 0.000 0.247 205 D C 0.725 177.035 176.300 0.017 0.000 1.134 205 D CA -0.538 53.453 54.000 -0.015 0.000 1.099 205 D CB -0.522 40.211 40.800 -0.112 0.000 1.287 205 D HN 0.520 nan 8.370 nan 0.000 0.634 206 F N -0.515 119.384 119.950 -0.085 0.000 2.333 206 F HA 0.136 4.663 4.527 0.000 0.000 0.300 206 F C 1.589 177.257 175.800 -0.219 0.000 1.083 206 F CA 0.466 58.290 58.000 -0.294 0.000 1.395 206 F CB -0.699 37.843 39.000 -0.764 0.000 1.056 206 F HN -0.059 nan 8.300 nan 0.000 0.529 207 K N 1.486 121.453 120.400 -0.723 0.000 2.280 207 K HA -0.012 4.308 4.320 0.000 0.000 0.202 207 K C 2.296 178.860 176.600 -0.060 0.000 1.047 207 K CA 0.987 57.038 56.287 -0.394 0.000 0.942 207 K CB -0.854 31.374 32.500 -0.452 0.000 0.739 207 K HN 0.479 nan 8.250 nan 0.000 0.457 208 A N 1.930 124.746 122.820 -0.006 0.000 1.940 208 A HA -0.200 4.120 4.320 0.000 0.000 0.219 208 A C 1.740 179.432 177.584 0.179 0.000 1.176 208 A CA 1.835 53.906 52.037 0.056 0.000 0.631 208 A CB -0.320 18.690 19.000 0.016 0.000 0.814 208 A HN 0.178 nan 8.150 nan 0.000 0.446 209 D N -0.022 120.521 120.400 0.238 0.000 2.178 209 D HA -0.115 4.525 4.640 0.000 0.000 0.201 209 D C 1.855 178.344 176.300 0.315 0.000 0.980 209 D CA 0.870 55.066 54.000 0.327 0.000 0.842 209 D CB -0.197 40.895 40.800 0.486 0.000 0.948 209 D HN 0.371 nan 8.370 nan 0.000 0.472 210 I N 0.175 120.905 120.570 0.266 0.000 2.252 210 I HA -0.211 3.959 4.170 0.000 0.000 0.245 210 I C 2.393 178.675 176.117 0.275 0.000 1.102 210 I CA 0.694 62.134 61.300 0.234 0.000 1.385 210 I CB -1.080 37.012 38.000 0.154 0.000 1.064 210 I HN 0.279 nan 8.210 nan 0.000 0.414 211 W N 2.375 123.727 121.300 0.085 0.000 2.355 211 W HA -0.207 4.453 4.660 0.000 0.000 0.309 211 W C 2.555 179.123 176.519 0.080 0.000 1.206 211 W CA 1.817 59.196 57.345 0.057 0.000 1.284 211 W CB -0.419 29.047 29.460 0.010 0.000 1.145 211 W HN 0.092 nan 8.180 nan 0.000 0.502 212 S N 0.862 116.802 115.700 0.399 0.000 2.370 212 S HA -0.261 4.209 4.470 0.000 0.000 0.226 212 S C 1.610 176.307 174.600 0.162 0.000 1.033 212 S CA 1.783 60.150 58.200 0.279 0.000 1.011 212 S CB -1.193 62.170 63.200 0.272 0.000 0.852 212 S HN 0.352 nan 8.310 nan 0.000 0.457 213 F N 2.361 122.344 119.950 0.056 0.000 2.126 213 F HA -0.121 4.406 4.527 0.000 0.000 0.299 213 F C 2.347 178.120 175.800 -0.045 0.000 1.096 213 F CA 1.440 59.453 58.000 0.021 0.000 1.255 213 F CB -0.799 38.230 39.000 0.047 0.000 0.997 213 F HN 0.264 nan 8.300 nan 0.000 0.479 214 G N 0.638 109.429 108.800 -0.015 0.000 2.432 214 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 214 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 214 G C 1.594 176.284 174.900 -0.350 0.000 1.135 214 G CA 1.023 45.975 45.100 -0.247 0.000 0.767 214 G HN 0.373 nan 8.290 nan 0.000 0.550 215 I N 1.785 122.172 120.570 -0.305 0.000 2.353 215 I HA -0.112 4.058 4.170 0.000 0.000 0.248 215 I C 3.085 179.098 176.117 -0.173 0.000 1.119 215 I CA 1.917 63.080 61.300 -0.229 0.000 1.417 215 I CB -1.370 36.573 38.000 -0.095 0.000 1.078 215 I HN 0.360 nan 8.210 nan 0.000 0.421 216 T N -0.143 114.311 114.554 -0.167 0.000 2.951 216 T HA 0.030 4.380 4.350 0.000 0.000 0.268 216 T C 2.010 176.589 174.700 -0.202 0.000 1.073 216 T CA 1.060 63.065 62.100 -0.158 0.000 1.134 216 T CB -0.114 68.674 68.868 -0.134 0.000 0.884 216 T HN 0.255 nan 8.240 nan 0.000 0.479 217 A N 1.460 124.107 122.820 -0.287 0.000 1.902 217 A HA 0.146 4.466 4.320 0.000 0.000 0.217 217 A C 2.349 179.859 177.584 -0.123 0.000 1.181 217 A CA 1.386 53.301 52.037 -0.203 0.000 0.623 217 A CB -0.759 18.064 19.000 -0.295 0.000 0.818 217 A HN 0.620 nan 8.150 nan 0.000 0.443 218 I N -0.759 119.680 120.570 -0.219 0.000 2.315 218 I HA -0.236 3.934 4.170 0.000 0.000 0.248 218 I C 2.529 178.553 176.117 -0.156 0.000 1.117 218 I CA 1.611 62.786 61.300 -0.208 0.000 1.404 218 I CB -0.310 37.547 38.000 -0.239 0.000 1.071 218 I HN 0.498 nan 8.210 nan 0.000 0.419 219 E N 1.257 121.376 120.200 -0.136 0.000 2.085 219 E HA -0.215 4.135 4.350 0.000 0.000 0.194 219 E C 2.294 178.840 176.600 -0.090 0.000 0.994 219 E CA 1.163 57.498 56.400 -0.108 0.000 0.801 219 E CB 0.032 29.682 29.700 -0.083 0.000 0.743 219 E HN 0.477 nan 8.360 nan 0.000 0.453 220 L N -0.313 120.862 121.223 -0.081 0.000 2.217 220 L HA -0.044 4.296 4.340 0.000 0.000 0.211 220 L C 2.427 179.258 176.870 -0.066 0.000 1.107 220 L CA 0.796 55.604 54.840 -0.054 0.000 0.783 220 L CB -0.327 41.709 42.059 -0.037 0.000 0.919 220 L HN 0.172 nan 8.230 nan 0.000 0.442 221 A N 0.116 122.853 122.820 -0.139 0.000 1.956 221 A HA -0.063 4.257 4.320 0.000 0.000 0.212 221 A C 2.310 179.827 177.584 -0.111 0.000 1.188 221 A CA 1.401 53.263 52.037 -0.291 0.000 0.675 221 A CB -0.364 18.240 19.000 -0.659 0.000 0.845 221 A HN 0.426 nan 8.150 nan 0.000 0.455 222 T N -5.770 108.723 114.554 -0.103 0.000 3.023 222 T HA 0.438 4.788 4.350 0.000 0.000 0.249 222 T C 1.445 176.101 174.700 -0.072 0.000 1.050 222 T CA 1.248 63.312 62.100 -0.061 0.000 1.088 222 T CB 0.558 69.360 68.868 -0.111 0.000 0.946 222 T HN 1.580 nan 8.240 nan 0.000 0.480 223 G N 1.019 109.757 108.800 -0.103 0.000 2.253 223 G HA2 0.259 4.219 3.960 0.000 0.000 0.209 223 G HA3 0.259 4.219 3.960 0.000 0.000 0.209 223 G C 0.193 174.990 174.900 -0.171 0.000 0.997 223 G CA -0.236 44.788 45.100 -0.126 0.000 0.640 223 G HN 1.409 nan 8.290 nan 0.000 0.496 224 A N -0.876 121.808 122.820 -0.227 0.000 2.599 224 A HA 1.023 5.343 4.320 0.000 0.000 0.290 224 A C 0.191 177.678 177.584 -0.162 0.000 1.101 224 A CA 0.413 52.318 52.037 -0.220 0.000 0.674 224 A CB 0.381 19.149 19.000 -0.387 0.000 1.277 224 A HN 2.079 nan 8.150 nan 0.000 0.419 225 A N 1.078 123.873 122.820 -0.042 0.000 2.466 225 A HA 0.549 4.869 4.320 0.000 0.000 0.238 225 A C -1.058 176.557 177.584 0.052 0.000 1.074 225 A CA -0.404 51.640 52.037 0.012 0.000 0.774 225 A CB -0.391 18.662 19.000 0.088 0.000 1.015 225 A HN 0.580 nan 8.150 nan 0.000 0.498 226 P HA -0.168 nan 4.420 nan 0.000 0.216 226 P C 0.314 177.567 177.300 -0.078 0.000 1.150 226 P CA 1.710 64.730 63.100 -0.134 0.000 0.837 226 P CB -0.068 31.414 31.700 -0.362 0.000 0.786 227 Y N -1.170 119.251 120.300 0.202 0.000 2.683 227 Y HA 0.091 4.641 4.550 0.000 0.000 0.297 227 Y C 2.341 178.366 175.900 0.208 0.000 1.147 227 Y CA -0.432 57.812 58.100 0.240 0.000 1.274 227 Y CB -1.050 37.517 38.460 0.178 0.000 1.143 227 Y HN 0.204 nan 8.280 nan 0.000 0.527 228 H N -1.347 117.831 119.070 0.179 0.000 2.457 228 H HA -0.139 4.417 4.556 0.000 0.000 0.297 228 H C 1.726 177.095 175.328 0.068 0.000 1.092 228 H CA 1.612 57.722 56.048 0.103 0.000 1.309 228 H CB 0.019 29.804 29.762 0.037 0.000 1.382 228 H HN 0.157 nan 8.280 nan 0.000 0.535 229 K N 0.450 120.465 120.400 -0.643 0.000 1.978 229 K HA -0.109 4.211 4.320 0.000 0.000 0.214 229 K C -0.003 176.415 176.600 -0.302 0.000 1.049 229 K CA 1.234 57.177 56.287 -0.574 0.000 0.939 229 K CB -0.317 31.741 32.500 -0.738 0.000 0.721 229 K HN 0.256 nan 8.250 nan 0.000 0.441 230 Y N 1.997 122.264 120.300 -0.056 0.000 2.578 230 Y HA 0.017 4.567 4.550 0.000 0.000 0.339 230 Y C -1.863 174.032 175.900 -0.010 0.000 1.231 230 Y CA -2.505 55.582 58.100 -0.020 0.000 1.461 230 Y CB -0.464 37.992 38.460 -0.007 0.000 1.323 230 Y HN 0.198 nan 8.280 nan 0.000 0.590 231 P HA 0.088 nan 4.420 nan 0.000 0.271 231 P C -2.633 174.708 177.300 0.068 0.000 1.218 231 P CA -1.442 61.703 63.100 0.075 0.000 0.780 231 P CB 0.345 32.075 31.700 0.049 0.000 0.901 232 P HA 0.024 nan 4.420 nan 0.000 0.266 232 P C 0.908 178.213 177.300 0.008 0.000 1.195 232 P CA 0.338 63.458 63.100 0.034 0.000 0.768 232 P CB 0.232 31.951 31.700 0.031 0.000 0.838 233 M N 0.567 120.160 119.600 -0.011 0.000 2.976 233 M HA -0.296 4.184 4.480 0.000 0.000 0.201 233 M C 1.075 177.344 176.300 -0.053 0.000 0.605 233 M CA 1.838 57.119 55.300 -0.031 0.000 0.771 233 M CB -0.999 31.587 32.600 -0.023 0.000 2.759 233 M HN 0.310 nan 8.290 nan 0.000 0.288 234 K N 0.741 121.115 120.400 -0.044 0.000 2.167 234 K HA 0.010 4.330 4.320 0.000 0.000 0.203 234 K C 1.509 178.011 176.600 -0.164 0.000 1.052 234 K CA 1.504 57.741 56.287 -0.083 0.000 0.956 234 K CB 0.055 32.535 32.500 -0.035 0.000 0.735 234 K HN 0.631 nan 8.250 nan 0.000 0.451 235 V N -0.311 119.533 119.914 -0.117 0.000 2.626 235 V HA -0.177 3.943 4.120 0.000 0.000 0.252 235 V C 1.991 177.959 176.094 -0.211 0.000 1.067 235 V CA 1.357 63.547 62.300 -0.184 0.000 1.081 235 V CB -0.655 31.174 31.823 0.009 0.000 0.686 235 V HN 0.274 nan 8.190 nan 0.000 0.468 236 L N -0.097 121.044 121.223 -0.136 0.000 2.027 236 L HA -0.079 4.261 4.340 0.000 0.000 0.206 236 L C 2.982 179.753 176.870 -0.167 0.000 1.074 236 L CA 2.971 57.733 54.840 -0.129 0.000 0.745 236 L CB -0.375 41.626 42.059 -0.096 0.000 0.898 236 L HN 0.393 nan 8.230 nan 0.000 0.433 237 M N -1.139 118.357 119.600 -0.173 0.000 2.175 237 M HA -0.100 4.380 4.480 0.000 0.000 0.264 237 M C 2.175 178.331 176.300 -0.239 0.000 1.063 237 M CA 2.176 57.371 55.300 -0.175 0.000 1.119 237 M CB -1.788 30.723 32.600 -0.148 0.000 1.377 237 M HN 0.421 nan 8.290 nan 0.000 0.415 238 L N 0.003 121.004 121.223 -0.370 0.000 2.083 238 L HA -0.178 4.162 4.340 0.000 0.000 0.209 238 L C 2.841 179.412 176.870 -0.498 0.000 1.083 238 L CA 1.971 56.482 54.840 -0.548 0.000 0.752 238 L CB -0.876 40.603 42.059 -0.967 0.000 0.899 238 L HN 0.535 nan 8.230 nan 0.000 0.433 239 T N 0.037 114.334 114.554 -0.428 0.000 2.708 239 T HA -0.158 4.192 4.350 0.000 0.000 0.266 239 T C 1.874 176.526 174.700 -0.079 0.000 1.037 239 T CA 1.221 63.241 62.100 -0.133 0.000 1.146 239 T CB -0.249 68.601 68.868 -0.029 0.000 0.865 239 T HN 0.207 nan 8.240 nan 0.000 0.435 240 L N 0.576 121.721 121.223 -0.130 0.000 2.275 240 L HA -0.048 4.292 4.340 0.000 0.000 0.215 240 L C 2.541 179.363 176.870 -0.079 0.000 1.119 240 L CA 1.156 55.931 54.840 -0.108 0.000 0.790 240 L CB -0.471 41.518 42.059 -0.117 0.000 0.919 240 L HN 0.330 nan 8.230 nan 0.000 0.443 241 Q N -0.937 118.809 119.800 -0.090 0.000 2.408 241 Q HA 0.101 4.441 4.340 0.000 0.000 0.205 241 Q C 0.287 176.271 176.000 -0.026 0.000 0.919 241 Q CA 0.217 55.980 55.803 -0.067 0.000 0.932 241 Q CB 0.568 29.249 28.738 -0.095 0.000 1.058 241 Q HN 0.535 nan 8.270 nan 0.000 0.517 242 N N 0.420 119.125 118.700 0.007 0.000 3.566 242 N HA 0.241 4.981 4.740 0.000 0.000 0.354 242 N C -1.566 174.028 175.510 0.139 0.000 1.632 242 N CA -0.317 52.779 53.050 0.078 0.000 0.690 242 N CB 1.223 39.785 38.487 0.125 0.000 2.273 242 N HN -0.061 nan 8.380 nan 0.000 0.643 243 D N -0.090 120.419 120.400 0.180 0.000 2.688 243 D HA 0.292 4.932 4.640 0.000 0.000 0.210 243 D C -3.021 173.345 176.300 0.109 0.000 1.333 243 D CA -0.900 53.213 54.000 0.187 0.000 0.920 243 D CB 1.548 42.426 40.800 0.131 0.000 1.554 243 D HN 0.116 nan 8.370 nan 0.000 0.579 244 P HA 0.569 nan 4.420 nan 0.000 0.292 244 P C -2.858 174.331 177.300 -0.186 0.000 1.283 244 P CA -1.251 61.775 63.100 -0.125 0.000 0.835 244 P CB 1.934 33.472 31.700 -0.269 0.000 1.017 245 P HA 0.319 nan 4.420 nan 0.000 0.330 245 P C 0.621 177.791 177.300 -0.217 0.000 1.274 245 P CA -0.469 62.510 63.100 -0.201 0.000 0.802 245 P CB 0.815 32.431 31.700 -0.140 0.000 1.384 246 S N -1.008 114.565 115.700 -0.212 0.000 2.423 246 S HA -0.053 4.417 4.470 0.000 0.000 0.231 246 S C 1.738 176.271 174.600 -0.110 0.000 1.014 246 S CA 1.138 59.227 58.200 -0.184 0.000 0.965 246 S CB -0.999 62.091 63.200 -0.183 0.000 0.785 246 S HN 0.266 nan 8.310 nan 0.000 0.495 247 L N 1.088 122.259 121.223 -0.087 0.000 2.478 247 L HA 0.106 4.446 4.340 0.000 0.000 0.223 247 L C 2.136 178.981 176.870 -0.041 0.000 1.140 247 L CA 0.865 55.678 54.840 -0.044 0.000 0.842 247 L CB -0.432 41.608 42.059 -0.031 0.000 0.953 247 L HN 0.124 nan 8.230 nan 0.000 0.452 248 E N -0.328 119.821 120.200 -0.085 0.000 2.106 248 E HA -0.159 4.191 4.350 0.000 0.000 0.192 248 E C 2.115 178.703 176.600 -0.020 0.000 0.984 248 E CA 1.442 57.784 56.400 -0.097 0.000 0.806 248 E CB -0.016 29.524 29.700 -0.266 0.000 0.750 248 E HN 0.333 nan 8.360 nan 0.000 0.458 249 T N -0.721 113.838 114.554 0.008 0.000 2.708 249 T HA 0.117 4.467 4.350 0.000 0.000 0.266 249 T C 0.715 175.518 174.700 0.172 0.000 1.037 249 T CA 1.193 63.381 62.100 0.147 0.000 1.146 249 T CB -0.120 68.751 68.868 0.004 0.000 0.865 249 T HN 0.379 nan 8.240 nan 0.000 0.435 257 L N 1.147 122.408 121.223 0.063 0.000 2.968 257 L HA 0.502 4.842 4.340 0.000 0.000 0.235 257 L C 1.198 178.139 176.870 0.119 0.000 1.323 257 L CA 0.199 55.123 54.840 0.140 0.000 1.159 257 L CB -0.932 41.292 42.059 0.275 0.000 1.523 257 L HN 0.298 nan 8.230 nan 0.000 0.468 258 K N 1.233 121.646 120.400 0.022 0.000 2.365 258 K HA -0.099 4.221 4.320 0.000 0.000 0.199 258 K C 1.795 178.372 176.600 -0.038 0.000 1.045 258 K CA 1.012 57.305 56.287 0.011 0.000 0.962 258 K CB 0.057 32.554 32.500 -0.005 0.000 0.759 258 K HN 0.663 nan 8.250 nan 0.000 0.469 259 K N 0.269 120.574 120.400 -0.159 0.000 2.211 259 K HA -0.117 4.203 4.320 0.000 0.000 0.203 259 K C -0.074 176.370 176.600 -0.260 0.000 1.050 259 K CA 0.825 56.958 56.287 -0.256 0.000 0.945 259 K CB -0.202 32.068 32.500 -0.382 0.000 0.732 259 K HN 0.031 nan 8.250 nan 0.000 0.451 260 Y N 1.487 121.799 120.300 0.020 0.000 2.393 260 Y HA 0.396 4.946 4.550 0.000 0.000 0.338 260 Y C 0.917 176.879 175.900 0.104 0.000 1.029 260 Y CA -0.392 57.749 58.100 0.069 0.000 1.239 260 Y CB 1.459 40.014 38.460 0.158 0.000 1.170 260 Y HN 0.159 nan 8.280 nan 0.000 0.515 261 G N 1.822 110.771 108.800 0.250 0.000 2.766 261 G HA2 0.485 4.445 3.960 0.000 0.000 0.288 261 G HA3 0.485 4.445 3.960 0.000 0.000 0.288 261 G C -0.496 174.503 174.900 0.164 0.000 1.408 261 G CA -0.656 44.542 45.100 0.163 0.000 0.852 261 G HN 0.680 nan 8.290 nan 0.000 0.487 262 K N -1.502 118.962 120.400 0.106 0.000 2.836 262 K HA -0.413 3.907 4.320 0.000 0.000 0.175 262 K C 2.049 178.719 176.600 0.116 0.000 0.789 262 K CA 3.214 59.557 56.287 0.094 0.000 0.485 262 K CB -1.851 30.701 32.500 0.086 0.000 0.744 262 K HN 1.134 nan 8.250 nan 0.000 0.798 263 S N 0.320 116.125 115.700 0.174 0.000 2.428 263 S HA -0.092 4.378 4.470 0.000 0.000 0.230 263 S C 1.876 176.602 174.600 0.209 0.000 1.014 263 S CA 1.005 59.359 58.200 0.257 0.000 0.957 263 S CB -0.562 62.805 63.200 0.278 0.000 0.784 263 S HN 0.467 nan 8.310 nan 0.000 0.499 264 F N 2.625 122.511 119.950 -0.107 0.000 2.113 264 F HA 0.033 4.560 4.527 0.000 0.000 0.297 264 F C 2.595 178.156 175.800 -0.399 0.000 1.103 264 F CA 1.097 58.748 58.000 -0.582 0.000 1.248 264 F CB -0.013 38.684 39.000 -0.504 0.000 0.999 264 F HN 0.062 nan 8.300 nan 0.000 0.475 265 R N 0.177 120.477 120.500 -0.332 0.000 2.092 265 R HA -0.154 4.186 4.340 0.000 0.000 0.231 265 R C 2.110 178.233 176.300 -0.295 0.000 1.119 265 R CA 1.479 57.350 56.100 -0.382 0.000 0.970 265 R CB -0.354 29.849 30.300 -0.162 0.000 0.864 265 R HN 0.161 nan 8.270 nan 0.000 0.440 266 K N 1.097 121.404 120.400 -0.153 0.000 2.026 266 K HA -0.109 4.211 4.320 0.000 0.000 0.208 266 K C 2.059 178.540 176.600 -0.197 0.000 1.048 266 K CA 1.343 57.583 56.287 -0.079 0.000 0.929 266 K CB -0.199 32.356 32.500 0.091 0.000 0.713 266 K HN -0.010 nan 8.250 nan 0.000 0.439 267 M N 0.639 120.029 119.600 -0.350 0.000 2.080 267 M HA -0.169 4.311 4.480 0.000 0.000 0.260 267 M C 1.946 178.016 176.300 -0.383 0.000 1.068 267 M CA 1.768 56.737 55.300 -0.551 0.000 1.109 267 M CB -0.419 31.832 32.600 -0.582 0.000 1.342 267 M HN 0.304 nan 8.290 nan 0.000 0.405 268 I N 0.252 120.522 120.570 -0.500 0.000 2.179 268 I HA -0.322 3.848 4.170 0.000 0.000 0.242 268 I C 2.540 178.456 176.117 -0.335 0.000 1.088 268 I CA 1.711 62.730 61.300 -0.468 0.000 1.357 268 I CB -0.538 37.075 38.000 -0.644 0.000 1.051 268 I HN 0.421 nan 8.210 nan 0.000 0.409 269 S N 1.168 116.700 115.700 -0.280 0.000 2.399 269 S HA -0.143 4.327 4.470 0.000 0.000 0.231 269 S C 2.000 176.522 174.600 -0.130 0.000 1.022 269 S CA 0.939 59.025 58.200 -0.190 0.000 0.983 269 S CB -0.870 62.248 63.200 -0.137 0.000 0.803 269 S HN 0.404 nan 8.310 nan 0.000 0.480 270 L N 0.638 121.788 121.223 -0.121 0.000 2.046 270 L HA -0.102 4.238 4.340 0.000 0.000 0.208 270 L C 2.856 179.703 176.870 -0.038 0.000 1.077 270 L CA 1.220 56.024 54.840 -0.060 0.000 0.747 270 L CB -0.777 41.246 42.059 -0.060 0.000 0.896 270 L HN 0.464 nan 8.230 nan 0.000 0.432 271 C N -0.494 118.761 119.300 -0.075 0.000 2.466 271 C HA -0.061 4.399 4.460 0.000 0.000 0.278 271 C C 1.812 176.735 174.990 -0.111 0.000 1.288 271 C CA -0.009 58.983 59.018 -0.043 0.000 1.722 271 C CB -0.650 27.068 27.740 -0.037 0.000 2.017 271 C HN 0.314 nan 8.230 nan 0.000 0.488 272 L N 1.772 122.821 121.223 -0.291 0.000 2.796 272 L HA 0.190 4.530 4.340 0.000 0.000 0.235 272 L C -0.056 176.772 176.870 -0.070 0.000 1.344 272 L CA 0.336 54.844 54.840 -0.554 0.000 1.245 272 L CB -0.853 40.746 42.059 -0.765 0.000 1.556 272 L HN 0.516 nan 8.230 nan 0.000 0.423 273 Q N -0.208 119.701 119.800 0.182 0.000 2.256 273 Q HA 0.180 4.520 4.340 0.000 0.000 0.257 273 Q C 0.412 176.640 176.000 0.380 0.000 0.936 273 Q CA -0.568 55.373 55.803 0.230 0.000 0.903 273 Q CB 2.429 31.238 28.738 0.117 0.000 1.263 273 Q HN 0.029 nan 8.270 nan 0.000 0.440 274 K N 0.793 121.346 120.400 0.254 0.000 2.097 274 K HA -0.106 4.214 4.320 0.000 0.000 0.205 274 K C 0.210 176.814 176.600 0.007 0.000 1.050 274 K CA 1.032 57.377 56.287 0.097 0.000 0.938 274 K CB 0.103 32.632 32.500 0.049 0.000 0.718 274 K HN 0.493 nan 8.250 nan 0.000 0.442 275 D N 0.232 120.650 120.400 0.031 0.000 2.336 275 D HA 0.032 4.672 4.640 0.000 0.000 0.249 275 D C -1.824 174.478 176.300 0.004 0.000 1.213 275 D CA -2.281 51.719 54.000 -0.000 0.000 0.870 275 D CB 1.189 41.991 40.800 0.004 0.000 1.076 275 D HN -0.007 nan 8.370 nan 0.000 0.483 276 P HA -0.137 nan 4.420 nan 0.000 0.220 276 P C 0.868 178.126 177.300 -0.070 0.000 1.148 276 P CA 0.749 63.818 63.100 -0.052 0.000 0.803 276 P CB 0.523 32.164 31.700 -0.098 0.000 0.782 277 E N 0.500 120.668 120.200 -0.054 0.000 2.204 277 E HA -0.123 4.227 4.350 0.000 0.000 0.194 277 E C 1.683 178.275 176.600 -0.013 0.000 0.989 277 E CA 0.993 57.367 56.400 -0.043 0.000 0.824 277 E CB -0.189 29.494 29.700 -0.028 0.000 0.756 277 E HN 0.447 nan 8.360 nan 0.000 0.477 278 K N 0.349 120.751 120.400 0.002 0.000 2.400 278 K HA 0.094 4.414 4.320 0.000 0.000 0.194 278 K C 0.661 177.280 176.600 0.031 0.000 1.033 278 K CA -0.070 56.228 56.287 0.020 0.000 1.021 278 K CB 0.369 32.884 32.500 0.025 0.000 0.808 278 K HN -0.074 nan 8.250 nan 0.000 0.505 279 R N 2.173 122.691 120.500 0.030 0.000 2.543 279 R HA 0.097 4.437 4.340 0.000 0.000 0.277 279 R C -2.349 173.978 176.300 0.044 0.000 1.074 279 R CA -1.556 54.570 56.100 0.044 0.000 1.076 279 R CB 0.082 30.415 30.300 0.055 0.000 0.993 279 R HN -0.009 nan 8.270 nan 0.000 0.459 280 P HA 0.006 nan 4.420 nan 0.000 0.274 280 P C -0.309 177.062 177.300 0.117 0.000 1.237 280 P CA -0.390 62.759 63.100 0.082 0.000 0.793 280 P CB 0.675 32.422 31.700 0.080 0.000 0.977 281 T N -2.077 112.573 114.554 0.159 0.000 2.813 281 T HA 0.278 4.628 4.350 0.000 0.000 0.297 281 T C 1.577 176.352 174.700 0.125 0.000 1.036 281 T CA 0.083 62.323 62.100 0.233 0.000 1.044 281 T CB 0.139 69.118 68.868 0.186 0.000 0.993 281 T HN 0.417 nan 8.240 nan 0.000 0.535 282 A N 1.477 124.374 122.820 0.128 0.000 1.908 282 A HA 0.108 4.428 4.320 0.000 0.000 0.218 282 A C 2.677 180.223 177.584 -0.064 0.000 1.181 282 A CA 2.003 54.026 52.037 -0.024 0.000 0.627 282 A CB -1.569 17.405 19.000 -0.045 0.000 0.818 282 A HN 1.285 nan 8.150 nan 0.000 0.445 283 A N -0.444 122.362 122.820 -0.023 0.000 1.930 283 A HA -0.147 4.173 4.320 0.000 0.000 0.217 283 A C 1.914 179.508 177.584 0.016 0.000 1.175 283 A CA 1.620 53.645 52.037 -0.020 0.000 0.627 283 A CB -0.471 18.518 19.000 -0.017 0.000 0.815 283 A HN 0.641 nan 8.150 nan 0.000 0.443 284 E N -0.322 119.904 120.200 0.043 0.000 2.106 284 E HA -0.095 4.255 4.350 0.000 0.000 0.192 284 E C 1.904 178.568 176.600 0.106 0.000 0.984 284 E CA 0.832 57.277 56.400 0.074 0.000 0.806 284 E CB -0.210 29.540 29.700 0.083 0.000 0.750 284 E HN 0.591 nan 8.360 nan 0.000 0.458 285 L N 0.569 121.838 121.223 0.077 0.000 2.093 285 L HA -0.164 4.176 4.340 0.000 0.000 0.208 285 L C 2.233 179.203 176.870 0.166 0.000 1.085 285 L CA 0.735 55.645 54.840 0.117 0.000 0.755 285 L CB -0.125 41.932 42.059 -0.004 0.000 0.904 285 L HN 0.207 nan 8.230 nan 0.000 0.435 286 L N -0.747 120.486 121.223 0.016 0.000 2.362 286 L HA -0.159 4.181 4.340 0.000 0.000 0.219 286 L C 2.332 179.292 176.870 0.150 0.000 1.134 286 L CA 0.869 55.709 54.840 0.001 0.000 0.807 286 L CB -0.303 41.709 42.059 -0.078 0.000 0.927 286 L HN 0.203 nan 8.230 nan 0.000 0.447 287 R N -1.818 118.780 120.500 0.164 0.000 2.297 287 R HA 0.018 4.358 4.340 0.000 0.000 0.197 287 R C 0.429 176.855 176.300 0.210 0.000 0.943 287 R CA -0.174 56.019 56.100 0.155 0.000 1.038 287 R CB -0.189 30.174 30.300 0.106 0.000 0.957 287 R HN 0.270 nan 8.270 nan 0.000 0.484 288 H N 1.418 120.624 119.070 0.225 0.000 2.871 288 H HA -0.025 4.532 4.556 0.000 0.000 0.355 288 H C 1.377 176.837 175.328 0.219 0.000 1.092 288 H CA 0.705 56.894 56.048 0.235 0.000 1.420 288 H CB 1.031 30.982 29.762 0.316 0.000 1.400 288 H HN -0.198 nan 8.280 nan 0.000 0.604 289 K N 3.417 123.604 120.400 -0.355 0.000 2.074 289 K HA -0.229 4.091 4.320 0.000 0.000 0.209 289 K C 1.835 178.468 176.600 0.055 0.000 1.048 289 K CA 1.757 57.956 56.287 -0.147 0.000 0.926 289 K CB -0.228 32.134 32.500 -0.229 0.000 0.713 289 K HN 0.673 nan 8.250 nan 0.000 0.444 290 F N 0.111 120.107 119.950 0.077 0.000 2.202 290 F HA -0.146 4.381 4.527 0.000 0.000 0.301 290 F C 0.820 176.511 175.800 -0.182 0.000 1.082 290 F CA 1.170 59.152 58.000 -0.031 0.000 1.313 290 F CB 0.101 39.065 39.000 -0.060 0.000 1.024 290 F HN -0.049 nan 8.300 nan 0.000 0.495 291 F N 0.658 120.728 119.950 0.199 0.000 2.819 291 F HA 0.345 4.872 4.527 0.000 0.000 0.294 291 F C 0.909 176.721 175.800 0.021 0.000 1.166 291 F CA 0.342 58.379 58.000 0.062 0.000 1.374 291 F CB -1.112 37.998 39.000 0.183 0.000 0.956 291 F HN 0.005 nan 8.300 nan 0.000 0.509 292 Q N 0.000 119.804 119.800 0.007 0.000 2.315 292 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 292 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 292 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 292 Q HN 0.000 nan 8.270 nan 0.000 0.481