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 2deo_1_B DATA FIRST_RESID 18 DATA SEQUENCE ILAKNIVYVA QIKGQITSYT YDQFDRYITI AEQDNAEAII IELDTPGGRA DATA SEQUENCE DAXXNIVQRI QQSKIPVIIY VYPPGASAAS AGTYIALGSH LIAXAPGTSI DATA SEQUENCE GACRXXXXXX XXXXXXXXXX XXTNYFIAYI KSLAQESGRN ATIAEEFITK DATA SEQUENCE DLSLTPEEAL KYGVIEVVAR DINELLKKSN GXKTKIPVNG RYVTLNFTNV DATA SEQUENCE EVRYLAPSFK DKLISYIT 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 18 I HA 0.000 nan 4.170 nan 0.000 0.288 18 I C 0.000 176.116 176.117 -0.002 0.000 1.063 18 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 18 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 19 L N 0.346 121.568 121.223 -0.003 0.000 3.129 19 L HA 0.703 5.043 4.340 0.001 0.000 0.231 19 L C -1.928 174.939 176.870 -0.005 0.000 0.989 19 L CA 0.221 55.059 54.840 -0.004 0.000 1.068 19 L CB 1.282 43.338 42.059 -0.005 0.000 1.476 19 L HN 0.979 nan 8.230 nan 0.000 0.410 20 A N 1.722 124.538 122.820 -0.007 0.000 2.581 20 A HA 0.832 5.153 4.320 0.001 0.000 0.294 20 A C -1.581 175.997 177.584 -0.010 0.000 1.035 20 A CA -0.010 52.022 52.037 -0.009 0.000 0.684 20 A CB 1.626 20.623 19.000 -0.005 0.000 1.282 20 A HN 0.832 nan 8.150 nan 0.000 0.417 21 K N 0.334 120.726 120.400 -0.014 0.000 2.597 21 K HA 0.476 4.796 4.320 0.001 0.000 0.278 21 K C -1.224 175.367 176.600 -0.015 0.000 0.984 21 K CA -1.226 55.053 56.287 -0.013 0.000 0.775 21 K CB 0.361 32.852 32.500 -0.016 0.000 1.465 21 K HN 0.473 nan 8.250 nan 0.000 0.351 22 N N 0.486 119.181 118.700 -0.007 0.000 2.529 22 N HA 0.332 5.072 4.740 0.001 0.000 0.278 22 N C -0.614 174.874 175.510 -0.036 0.000 1.146 22 N CA -0.196 52.854 53.050 0.000 0.000 0.980 22 N CB 0.597 39.106 38.487 0.036 0.000 1.124 22 N HN 0.358 nan 8.380 nan 0.000 0.458 23 I N 0.988 121.524 120.570 -0.057 0.000 2.437 23 I HA 0.273 4.443 4.170 0.001 0.000 0.298 23 I C -0.147 175.863 176.117 -0.180 0.000 0.984 23 I CA -0.740 60.459 61.300 -0.168 0.000 1.214 23 I CB 1.598 39.461 38.000 -0.227 0.000 1.365 23 I HN 0.015 nan 8.210 nan 0.000 0.469 24 V N 6.291 126.022 119.914 -0.305 0.000 2.540 24 V HA 0.369 4.489 4.120 0.001 0.000 0.302 24 V C -0.914 174.918 176.094 -0.438 0.000 1.035 24 V CA -0.675 61.451 62.300 -0.290 0.000 0.873 24 V CB 1.616 33.213 31.823 -0.377 0.000 0.992 24 V HN 0.389 nan 8.190 nan 0.000 0.428 25 Y N 3.038 123.219 120.300 -0.198 0.000 2.352 25 Y HA 0.677 5.227 4.550 0.001 0.000 0.326 25 Y C 0.158 175.885 175.900 -0.289 0.000 1.166 25 Y CA -0.454 57.508 58.100 -0.230 0.000 1.182 25 Y CB 1.962 40.333 38.460 -0.147 0.000 1.216 25 Y HN 0.340 nan 8.280 nan 0.000 0.474 26 V N 2.390 122.194 119.914 -0.184 0.000 2.638 26 V HA 0.870 4.990 4.120 0.001 0.000 0.306 26 V C -0.742 175.223 176.094 -0.214 0.000 1.052 26 V CA -0.832 61.324 62.300 -0.240 0.000 0.885 26 V CB 1.477 33.045 31.823 -0.426 0.000 0.999 26 V HN 0.857 nan 8.190 nan 0.000 0.424 27 A N 4.284 126.948 122.820 -0.260 0.000 2.539 27 A HA 0.846 5.166 4.320 0.001 0.000 0.296 27 A C -0.838 176.587 177.584 -0.266 0.000 1.073 27 A CA -0.764 51.004 52.037 -0.447 0.000 0.700 27 A CB 1.981 20.286 19.000 -1.158 0.000 1.296 27 A HN 0.859 nan 8.150 nan 0.000 0.405 28 Q N 0.668 120.362 119.800 -0.176 0.000 2.205 28 Q HA 0.837 5.177 4.340 0.001 0.000 0.249 28 Q C -1.128 174.854 176.000 -0.030 0.000 0.948 28 Q CA -0.649 55.126 55.803 -0.046 0.000 0.895 28 Q CB 1.765 30.516 28.738 0.021 0.000 1.249 28 Q HN 0.549 nan 8.270 nan 0.000 0.458 29 I N 1.536 122.108 120.570 0.003 0.000 2.642 29 I HA 0.236 4.406 4.170 0.001 0.000 0.273 29 I C -0.956 175.199 176.117 0.063 0.000 1.208 29 I CA -0.360 60.961 61.300 0.034 0.000 1.037 29 I CB 1.619 39.602 38.000 -0.028 0.000 1.253 29 I HN 0.709 nan 8.210 nan 0.000 0.504 30 K N 3.721 124.156 120.400 0.058 0.000 2.106 30 K HA 0.784 5.105 4.320 0.001 0.000 0.246 30 K C 0.441 177.075 176.600 0.057 0.000 0.987 30 K CA 0.465 56.780 56.287 0.046 0.000 0.904 30 K CB 1.818 34.334 32.500 0.026 0.000 1.071 30 K HN 0.619 nan 8.250 nan 0.000 0.453 31 G N 1.289 110.116 108.800 0.046 0.000 2.828 31 G HA2 -0.250 3.711 3.960 0.001 0.000 0.463 31 G HA3 -0.250 3.711 3.960 0.001 0.000 0.463 31 G C -0.994 173.942 174.900 0.059 0.000 1.394 31 G CA -0.590 44.537 45.100 0.045 0.000 0.862 31 G HN 0.675 nan 8.290 nan 0.000 0.540 32 Q N -0.726 119.103 119.800 0.049 0.000 2.369 32 Q HA 0.218 4.559 4.340 0.001 0.000 0.295 32 Q C 0.670 176.719 176.000 0.082 0.000 1.075 32 Q CA 0.106 55.943 55.803 0.056 0.000 0.941 32 Q CB 0.487 29.249 28.738 0.040 0.000 1.260 32 Q HN 0.459 nan 8.270 nan 0.000 0.417 33 I N 2.850 123.470 120.570 0.084 0.000 2.312 33 I HA 0.158 4.328 4.170 0.001 0.000 0.291 33 I C 0.723 176.898 176.117 0.096 0.000 1.031 33 I CA 0.176 61.539 61.300 0.105 0.000 1.293 33 I CB 0.017 38.067 38.000 0.084 0.000 1.403 33 I HN 0.724 nan 8.210 nan 0.000 0.484 34 T N 1.123 115.756 114.554 0.132 0.000 2.742 34 T HA 0.251 4.601 4.350 0.001 0.000 0.282 34 T C 1.005 175.791 174.700 0.144 0.000 1.025 34 T CA -0.335 61.850 62.100 0.141 0.000 1.020 34 T CB 1.616 70.603 68.868 0.198 0.000 1.317 34 T HN 0.361 nan 8.240 nan 0.000 0.538 35 S N -1.221 114.544 115.700 0.108 0.000 2.442 35 S HA -0.072 4.398 4.470 0.001 0.000 0.236 35 S C 1.297 175.865 174.600 -0.053 0.000 1.007 35 S CA 1.012 59.199 58.200 -0.022 0.000 0.965 35 S CB -0.934 62.178 63.200 -0.146 0.000 0.773 35 S HN 0.646 nan 8.310 nan 0.000 0.504 36 Y N 1.419 121.762 120.300 0.073 0.000 2.457 36 Y HA 0.045 4.595 4.550 0.001 0.000 0.292 36 Y C 2.790 178.760 175.900 0.118 0.000 1.125 36 Y CA 1.131 59.278 58.100 0.079 0.000 1.254 36 Y CB -0.843 37.643 38.460 0.044 0.000 1.012 36 Y HN 0.218 nan 8.280 nan 0.000 0.555 37 T N -0.377 114.339 114.554 0.270 0.000 2.674 37 T HA -0.297 4.053 4.350 0.001 0.000 0.265 37 T C 1.613 176.505 174.700 0.320 0.000 1.039 37 T CA 1.811 64.078 62.100 0.278 0.000 1.150 37 T CB -0.837 68.198 68.868 0.278 0.000 0.864 37 T HN 0.480 nan 8.240 nan 0.000 0.427 38 Y N 2.372 122.756 120.300 0.140 0.000 2.132 38 Y HA -0.316 4.234 4.550 0.000 0.000 0.280 38 Y C 2.089 178.060 175.900 0.117 0.000 1.193 38 Y CA 1.914 60.078 58.100 0.107 0.000 1.157 38 Y CB -0.408 38.056 38.460 0.007 0.000 0.966 38 Y HN 0.198 nan 8.280 nan 0.000 0.511 39 D N -0.151 120.436 120.400 0.313 0.000 2.144 39 D HA -0.192 4.448 4.640 0.001 0.000 0.199 39 D C 2.051 178.326 176.300 -0.041 0.000 0.984 39 D CA 1.589 55.682 54.000 0.155 0.000 0.834 39 D CB -0.297 40.582 40.800 0.132 0.000 0.955 39 D HN 0.615 nan 8.370 nan 0.000 0.465 40 Q N -0.375 119.400 119.800 -0.042 0.000 1.993 40 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 40 Q C 2.239 178.045 176.000 -0.323 0.000 0.984 40 Q CA 1.068 56.707 55.803 -0.273 0.000 0.837 40 Q CB -0.297 28.352 28.738 -0.148 0.000 0.902 40 Q HN 0.230 nan 8.270 nan 0.000 0.423 41 F N 1.368 121.220 119.950 -0.164 0.000 2.063 41 F HA -0.321 4.206 4.527 0.001 0.000 0.298 41 F C 2.130 177.806 175.800 -0.205 0.000 1.105 41 F CA 1.884 59.816 58.000 -0.114 0.000 1.215 41 F CB -0.527 38.363 39.000 -0.182 0.000 0.972 41 F HN 0.183 nan 8.300 nan 0.000 0.483 42 D N -0.341 119.944 120.400 -0.191 0.000 2.123 42 D HA -0.204 4.437 4.640 0.001 0.000 0.196 42 D C 2.372 178.599 176.300 -0.121 0.000 0.992 42 D CA 1.429 55.313 54.000 -0.194 0.000 0.833 42 D CB -0.209 40.449 40.800 -0.236 0.000 0.954 42 D HN 0.125 nan 8.370 nan 0.000 0.455 43 R N -1.029 119.352 120.500 -0.198 0.000 2.088 43 R HA -0.206 4.134 4.340 0.001 0.000 0.232 43 R C 2.449 178.669 176.300 -0.133 0.000 1.136 43 R CA 1.750 57.718 56.100 -0.219 0.000 0.926 43 R CB -0.746 29.316 30.300 -0.396 0.000 0.837 43 R HN 0.374 nan 8.270 nan 0.000 0.429 44 Y N 0.444 120.672 120.300 -0.120 0.000 2.053 44 Y HA -0.298 4.252 4.550 0.000 0.000 0.277 44 Y C 2.515 178.310 175.900 -0.175 0.000 1.159 44 Y CA 1.255 59.255 58.100 -0.167 0.000 1.125 44 Y CB -0.318 38.035 38.460 -0.178 0.000 0.969 44 Y HN 0.126 nan 8.280 nan 0.000 0.492 45 I N -0.333 120.287 120.570 0.083 0.000 2.335 45 I HA -0.316 3.855 4.170 0.001 0.000 0.251 45 I C 2.234 178.342 176.117 -0.015 0.000 1.129 45 I CA 1.528 62.849 61.300 0.036 0.000 1.402 45 I CB -0.515 37.531 38.000 0.076 0.000 1.069 45 I HN 0.297 nan 8.210 nan 0.000 0.424 46 T N 1.037 115.574 114.554 -0.028 0.000 2.701 46 T HA -0.120 4.230 4.350 0.001 0.000 0.263 46 T C 1.937 176.593 174.700 -0.075 0.000 1.040 46 T CA 1.362 63.440 62.100 -0.038 0.000 1.147 46 T CB -0.262 68.586 68.868 -0.033 0.000 0.865 46 T HN 0.219 nan 8.240 nan 0.000 0.426 47 I N 1.504 122.001 120.570 -0.122 0.000 2.091 47 I HA -0.283 3.887 4.170 0.001 0.000 0.239 47 I C 2.983 178.910 176.117 -0.317 0.000 1.061 47 I CA 1.441 62.614 61.300 -0.212 0.000 1.317 47 I CB -0.652 37.174 38.000 -0.290 0.000 1.031 47 I HN 0.217 nan 8.210 nan 0.000 0.401 48 A N 0.486 123.046 122.820 -0.435 0.000 1.892 48 A HA -0.292 4.028 4.320 0.001 0.000 0.218 48 A C 2.191 179.757 177.584 -0.030 0.000 1.188 48 A CA 2.227 54.095 52.037 -0.281 0.000 0.631 48 A CB -0.818 18.116 19.000 -0.111 0.000 0.822 48 A HN 0.518 nan 8.150 nan 0.000 0.447 49 E N -0.376 119.808 120.200 -0.026 0.000 2.058 49 E HA -0.235 4.116 4.350 0.001 0.000 0.194 49 E C 2.234 178.843 176.600 0.015 0.000 0.997 49 E CA 1.370 57.776 56.400 0.010 0.000 0.801 49 E CB -0.263 29.442 29.700 0.009 0.000 0.746 49 E HN 0.685 nan 8.360 nan 0.000 0.450 50 Q N 0.403 120.201 119.800 -0.004 0.000 2.297 50 Q HA -0.155 4.186 4.340 0.001 0.000 0.208 50 Q C 0.680 176.702 176.000 0.037 0.000 0.981 50 Q CA 0.906 56.715 55.803 0.010 0.000 0.876 50 Q CB 0.007 28.742 28.738 -0.004 0.000 0.921 50 Q HN 0.340 nan 8.270 nan 0.000 0.446 51 D N 0.210 120.651 120.400 0.068 0.000 2.402 51 D HA 0.089 4.729 4.640 0.001 0.000 0.216 51 D C -0.546 175.817 176.300 0.106 0.000 1.128 51 D CA -0.133 53.934 54.000 0.113 0.000 0.833 51 D CB -0.020 40.909 40.800 0.216 0.000 0.971 51 D HN 0.295 nan 8.370 nan 0.000 0.503 52 N N 0.864 119.612 118.700 0.080 0.000 2.696 52 N HA -0.184 4.556 4.740 0.001 0.000 0.256 52 N C 0.002 175.562 175.510 0.083 0.000 1.031 52 N CA 0.030 53.118 53.050 0.064 0.000 0.730 52 N CB -0.776 37.737 38.487 0.043 0.000 0.894 52 N HN 0.194 nan 8.380 nan 0.000 0.544 53 A N 0.488 123.385 122.820 0.129 0.000 2.425 53 A HA 0.164 4.485 4.320 0.001 0.000 0.242 53 A C 1.389 179.033 177.584 0.100 0.000 1.077 53 A CA 0.092 52.216 52.037 0.145 0.000 0.781 53 A CB 0.513 19.684 19.000 0.286 0.000 1.020 53 A HN 0.480 nan 8.150 nan 0.000 0.494 54 E N 0.255 120.516 120.200 0.102 0.000 2.268 54 E HA 0.223 4.573 4.350 0.001 0.000 0.195 54 E C 0.429 177.141 176.600 0.186 0.000 0.995 54 E CA 1.615 58.099 56.400 0.140 0.000 0.836 54 E CB -0.038 29.806 29.700 0.240 0.000 0.763 54 E HN 1.146 nan 8.360 nan 0.000 0.491 55 A N -1.124 121.799 122.820 0.171 0.000 0.000 55 A HA 0.509 4.829 4.320 0.001 0.000 0.000 55 A C -1.680 175.967 177.584 0.104 0.000 0.000 55 A CA -0.278 51.850 52.037 0.151 0.000 0.000 55 A CB 0.204 19.382 19.000 0.298 0.000 0.000 55 A HN 0.227 nan 8.150 nan 0.000 0.000 56 I N -0.227 120.392 120.570 0.082 0.000 2.656 56 I HA 0.752 4.922 4.170 0.001 0.000 0.292 56 I C -1.874 174.256 176.117 0.020 0.000 1.144 56 I CA -0.966 60.370 61.300 0.059 0.000 1.038 56 I CB 1.557 39.602 38.000 0.075 0.000 1.244 56 I HN 0.590 nan 8.210 nan 0.000 0.420 57 I N 7.681 128.227 120.570 -0.039 0.000 2.404 57 I HA 0.420 4.590 4.170 0.001 0.000 0.293 57 I C -0.646 175.458 176.117 -0.021 0.000 0.992 57 I CA -0.584 60.704 61.300 -0.020 0.000 1.149 57 I CB 1.693 39.648 38.000 -0.074 0.000 1.315 57 I HN 0.331 nan 8.210 nan 0.000 0.446 58 I N 5.629 126.218 120.570 0.032 0.000 2.339 58 I HA 0.271 4.441 4.170 0.001 0.000 0.290 58 I C 0.123 176.275 176.117 0.059 0.000 0.994 58 I CA -0.592 60.695 61.300 -0.023 0.000 1.191 58 I CB 1.110 39.088 38.000 -0.036 0.000 1.343 58 I HN 0.587 nan 8.210 nan 0.000 0.458 59 E N 6.392 126.612 120.200 0.033 0.000 2.223 59 E HA 0.336 4.687 4.350 0.001 0.000 0.282 59 E C -0.723 175.909 176.600 0.054 0.000 1.046 59 E CA -0.461 55.980 56.400 0.068 0.000 0.857 59 E CB 1.944 31.715 29.700 0.118 0.000 1.055 59 E HN 0.362 nan 8.360 nan 0.000 0.409 60 L N 3.531 124.792 121.223 0.064 0.000 2.343 60 L HA 0.386 4.726 4.340 0.001 0.000 0.278 60 L C -1.309 175.591 176.870 0.050 0.000 0.996 60 L CA -0.494 54.393 54.840 0.077 0.000 0.831 60 L CB 1.364 43.505 42.059 0.137 0.000 1.232 60 L HN 0.309 nan 8.230 nan 0.000 0.413 61 D N 3.224 123.648 120.400 0.041 0.000 2.469 61 D HA 0.420 5.060 4.640 0.001 0.000 0.251 61 D C -1.410 174.912 176.300 0.037 0.000 1.173 61 D CA -0.009 54.001 54.000 0.016 0.000 0.882 61 D CB 1.744 42.532 40.800 -0.019 0.000 1.129 61 D HN 0.487 nan 8.370 nan 0.000 0.549 62 T N 4.867 119.445 114.554 0.041 0.000 2.879 62 T HA 0.460 4.810 4.350 0.001 0.000 0.290 62 T C -2.101 172.617 174.700 0.030 0.000 0.993 62 T CA -1.221 60.909 62.100 0.051 0.000 0.975 62 T CB 2.392 71.307 68.868 0.078 0.000 0.981 62 T HN 0.174 nan 8.240 nan 0.000 0.439 63 P HA 0.338 nan 4.420 nan 0.000 0.225 63 P C 0.277 177.588 177.300 0.017 0.000 1.142 63 P CA 0.118 63.227 63.100 0.014 0.000 0.894 63 P CB 0.771 32.476 31.700 0.008 0.000 0.895 64 G N -1.856 106.958 108.800 0.024 0.000 2.673 64 G HA2 0.493 4.454 3.960 0.001 0.000 0.292 64 G HA3 0.493 4.454 3.960 0.001 0.000 0.292 64 G C -1.001 173.917 174.900 0.031 0.000 1.450 64 G CA -0.457 44.659 45.100 0.026 0.000 0.837 64 G HN 0.191 nan 8.290 nan 0.000 0.505 65 G N 0.551 109.373 108.800 0.036 0.000 2.943 65 G HA2 0.142 4.102 3.960 0.001 0.000 0.250 65 G HA3 0.142 4.102 3.960 0.001 0.000 0.250 65 G C 0.308 175.235 174.900 0.044 0.000 0.996 65 G CA -0.001 45.122 45.100 0.039 0.000 1.248 65 G HN 1.649 nan 8.290 nan 0.000 0.589 66 R N 0.185 120.722 120.500 0.062 0.000 3.892 66 R HA 0.309 4.649 4.340 0.001 0.000 0.229 66 R C 1.120 177.455 176.300 0.059 0.000 1.090 66 R CA 0.681 56.822 56.100 0.067 0.000 0.947 66 R CB -0.533 29.860 30.300 0.154 0.000 1.041 66 R HN 1.350 nan 8.270 nan 0.000 0.437 67 A N 1.614 124.435 122.820 0.001 0.000 2.206 67 A HA -0.059 4.261 4.320 0.001 0.000 0.286 67 A C 0.750 178.330 177.584 -0.006 0.000 1.334 67 A CA 0.959 52.997 52.037 0.002 0.000 0.843 67 A CB 0.051 19.049 19.000 -0.003 0.000 1.169 67 A HN 0.824 nan 8.150 nan 0.000 0.511 68 D N -4.280 116.114 120.400 -0.011 0.000 2.337 68 D HA 0.320 4.960 4.640 0.001 0.000 0.349 68 D C 0.531 176.816 176.300 -0.026 0.000 1.123 68 D CA 0.554 54.551 54.000 -0.005 0.000 0.887 68 D CB -0.104 40.717 40.800 0.035 0.000 1.396 68 D HN 0.771 nan 8.370 nan 0.000 0.510 73 I N 1.808 122.467 120.570 0.149 0.000 2.163 73 I HA -0.140 4.030 4.170 0.001 0.000 0.240 73 I C 2.286 178.339 176.117 -0.106 0.000 1.081 73 I CA 1.061 62.314 61.300 -0.079 0.000 1.353 73 I CB -0.070 37.675 38.000 -0.424 0.000 1.054 73 I HN -0.123 nan 8.210 nan 0.000 0.407 74 V N 0.506 120.389 119.914 -0.053 0.000 2.282 74 V HA -0.370 3.750 4.120 0.001 0.000 0.249 74 V C 2.453 178.561 176.094 0.025 0.000 1.057 74 V CA 2.026 64.321 62.300 -0.009 0.000 1.032 74 V CB -0.814 31.053 31.823 0.073 0.000 0.645 74 V HN 0.489 nan 8.190 nan 0.000 0.447 75 Q N -0.681 119.159 119.800 0.066 0.000 2.112 75 Q HA -0.306 4.034 4.340 0.001 0.000 0.206 75 Q C 2.459 178.499 176.000 0.066 0.000 0.987 75 Q CA 1.981 57.826 55.803 0.070 0.000 0.858 75 Q CB -0.339 28.450 28.738 0.084 0.000 0.905 75 Q HN 0.410 nan 8.270 nan 0.000 0.420 76 R N 1.215 121.765 120.500 0.083 0.000 2.096 76 R HA -0.135 4.206 4.340 0.001 0.000 0.240 76 R C 1.827 178.156 176.300 0.048 0.000 1.139 76 R CA 1.620 57.758 56.100 0.063 0.000 0.952 76 R CB -0.713 29.569 30.300 -0.029 0.000 0.854 76 R HN 0.316 nan 8.270 nan 0.000 0.436 77 I N 0.703 121.289 120.570 0.027 0.000 2.113 77 I HA -0.326 3.844 4.170 0.001 0.000 0.238 77 I C 2.376 178.505 176.117 0.020 0.000 1.070 77 I CA 1.649 62.977 61.300 0.047 0.000 1.332 77 I CB -0.478 37.526 38.000 0.008 0.000 1.044 77 I HN 0.299 nan 8.210 nan 0.000 0.402 78 Q N 0.488 120.267 119.800 -0.035 0.000 2.152 78 Q HA -0.302 4.038 4.340 0.001 0.000 0.206 78 Q C 1.885 177.899 176.000 0.022 0.000 0.985 78 Q CA 1.602 57.373 55.803 -0.053 0.000 0.863 78 Q CB -0.420 28.299 28.738 -0.031 0.000 0.904 78 Q HN 0.649 nan 8.270 nan 0.000 0.422 79 Q N 0.494 120.322 119.800 0.046 0.000 2.403 79 Q HA 0.100 4.440 4.340 0.001 0.000 0.203 79 Q C 0.423 176.468 176.000 0.075 0.000 0.932 79 Q CA -0.277 55.560 55.803 0.056 0.000 0.945 79 Q CB 0.575 29.345 28.738 0.053 0.000 1.045 79 Q HN 0.080 nan 8.270 nan 0.000 0.511 80 S N 0.617 116.383 115.700 0.109 0.000 2.563 80 S HA -0.032 4.439 4.470 0.001 0.000 0.284 80 S C 0.730 175.387 174.600 0.095 0.000 1.331 80 S CA 0.135 58.406 58.200 0.119 0.000 1.047 80 S CB 0.582 63.893 63.200 0.185 0.000 0.859 80 S HN 0.213 nan 8.310 nan 0.000 0.514 81 K N 2.533 122.968 120.400 0.058 0.000 2.404 81 K HA 0.226 4.547 4.320 0.001 0.000 0.194 81 K C 0.362 176.966 176.600 0.006 0.000 1.023 81 K CA 0.024 56.330 56.287 0.030 0.000 1.094 81 K CB -0.037 32.478 32.500 0.024 0.000 0.841 81 K HN 0.631 nan 8.250 nan 0.000 0.523 82 I N -2.324 118.248 120.570 0.002 0.000 2.994 82 I HA 0.484 4.654 4.170 0.001 0.000 0.306 82 I C -3.343 172.690 176.117 -0.141 0.000 1.195 82 I CA -3.200 58.072 61.300 -0.047 0.000 1.001 82 I CB 1.645 39.651 38.000 0.010 0.000 1.244 82 I HN -0.243 nan 8.210 nan 0.000 0.437 83 P HA 0.217 nan 4.420 nan 0.000 0.266 83 P C -0.696 176.571 177.300 -0.055 0.000 1.195 83 P CA -0.038 62.754 63.100 -0.513 0.000 0.768 83 P CB 0.611 32.151 31.700 -0.267 0.000 0.838 84 V N 5.099 125.177 119.914 0.274 0.000 2.407 84 V HA 0.331 4.452 4.120 0.001 0.000 0.291 84 V C 0.216 176.475 176.094 0.275 0.000 1.018 84 V CA -0.404 62.078 62.300 0.303 0.000 0.842 84 V CB 1.373 33.413 31.823 0.361 0.000 0.996 84 V HN 0.403 nan 8.190 nan 0.000 0.426 85 I N 5.964 126.642 120.570 0.180 0.000 2.312 85 I HA 0.361 4.532 4.170 0.001 0.000 0.290 85 I C -0.341 175.873 176.117 0.161 0.000 1.008 85 I CA -0.251 61.143 61.300 0.157 0.000 1.226 85 I CB 1.197 39.256 38.000 0.099 0.000 1.371 85 I HN 0.357 nan 8.210 nan 0.000 0.468 86 I N 7.746 128.421 120.570 0.175 0.000 2.312 86 I HA 0.085 4.255 4.170 0.001 0.000 0.291 86 I C -0.492 175.765 176.117 0.234 0.000 1.031 86 I CA -0.478 60.940 61.300 0.196 0.000 1.293 86 I CB 0.390 38.500 38.000 0.184 0.000 1.403 86 I HN 0.393 nan 8.210 nan 0.000 0.484 87 Y N 7.415 127.753 120.300 0.064 0.000 2.369 87 Y HA 0.373 4.923 4.550 0.000 0.000 0.337 87 Y C -0.327 175.634 175.900 0.101 0.000 0.961 87 Y CA -1.484 56.648 58.100 0.053 0.000 1.186 87 Y CB 1.329 39.778 38.460 -0.019 0.000 1.139 87 Y HN 0.237 nan 8.280 nan 0.000 0.494 88 V N 9.310 129.337 119.914 0.187 0.000 2.352 88 V HA 0.119 4.239 4.120 0.001 0.000 0.253 88 V C -0.670 175.363 176.094 -0.101 0.000 1.083 88 V CA 0.008 62.332 62.300 0.041 0.000 0.993 88 V CB -1.159 30.703 31.823 0.066 0.000 1.111 88 V HN 0.707 nan 8.190 nan 0.000 0.490 89 Y N 7.453 127.509 120.300 -0.407 0.000 2.597 89 Y HA 0.703 5.254 4.550 0.001 0.000 0.340 89 Y C -2.758 172.980 175.900 -0.269 0.000 1.097 89 Y CA -2.250 55.540 58.100 -0.516 0.000 1.037 89 Y CB 2.844 40.603 38.460 -1.168 0.000 1.305 89 Y HN 0.378 nan 8.280 nan 0.000 0.463 90 P HA 0.296 nan 4.420 nan 0.000 0.278 90 P C -2.860 174.167 177.300 -0.454 0.000 1.266 90 P CA -1.834 60.623 63.100 -1.072 0.000 0.807 90 P CB 0.728 31.894 31.700 -0.890 0.000 1.094 91 P HA -0.041 nan 4.420 nan 0.000 0.259 91 P C 1.057 178.278 177.300 -0.132 0.000 1.163 91 P CA 2.100 65.107 63.100 -0.155 0.000 0.760 91 P CB -0.484 31.150 31.700 -0.111 0.000 0.762 92 G N 1.920 110.669 108.800 -0.084 0.000 2.254 92 G HA2 -0.177 3.784 3.960 0.001 0.000 0.225 92 G HA3 -0.177 3.784 3.960 0.001 0.000 0.225 92 G C 0.535 175.395 174.900 -0.068 0.000 1.003 92 G CA 0.000 45.060 45.100 -0.067 0.000 0.622 92 G HN 0.830 nan 8.290 nan 0.000 0.507 93 A N -0.046 122.719 122.820 -0.092 0.000 2.366 93 A HA 0.790 5.110 4.320 0.001 0.000 0.250 93 A C 0.826 178.384 177.584 -0.042 0.000 1.099 93 A CA 1.430 53.424 52.037 -0.071 0.000 0.794 93 A CB 0.612 19.558 19.000 -0.090 0.000 1.056 93 A HN 2.170 nan 8.150 nan 0.000 0.499 94 S N -1.206 114.477 115.700 -0.029 0.000 2.579 94 S HA 0.695 5.166 4.470 0.001 0.000 0.272 94 S C -0.915 173.675 174.600 -0.017 0.000 1.141 94 S CA -0.023 58.161 58.200 -0.026 0.000 0.843 94 S CB 1.549 64.731 63.200 -0.030 0.000 1.122 94 S HN 2.183 nan 8.310 nan 0.000 0.468 95 A N 1.484 124.284 122.820 -0.033 0.000 2.409 95 A HA 0.889 5.210 4.320 0.001 0.000 0.300 95 A C -0.048 177.502 177.584 -0.056 0.000 1.273 95 A CA -0.215 51.812 52.037 -0.017 0.000 0.774 95 A CB 0.243 19.239 19.000 -0.007 0.000 1.144 95 A HN 1.682 nan 8.150 nan 0.000 0.472 96 A N 1.695 124.500 122.820 -0.025 0.000 2.430 96 A HA 0.921 5.242 4.320 0.001 0.000 0.300 96 A C 0.745 178.344 177.584 0.025 0.000 1.124 96 A CA 0.265 52.279 52.037 -0.038 0.000 0.766 96 A CB 0.626 19.601 19.000 -0.041 0.000 1.328 96 A HN 1.968 nan 8.150 nan 0.000 0.424 97 S N -0.786 114.945 115.700 0.051 0.000 4.114 97 S HA -0.321 4.150 4.470 0.001 0.000 0.618 97 S C 1.780 176.492 174.600 0.187 0.000 1.937 97 S CA 1.951 60.223 58.200 0.120 0.000 4.228 97 S CB -1.722 61.515 63.200 0.062 0.000 0.216 97 S HN 2.410 nan 8.310 nan 0.000 0.528 98 A N 1.633 124.476 122.820 0.039 0.000 2.131 98 A HA 0.186 4.507 4.320 0.001 0.000 0.220 98 A C 2.204 179.867 177.584 0.131 0.000 1.158 98 A CA 2.349 54.382 52.037 -0.007 0.000 0.665 98 A CB -1.481 17.467 19.000 -0.087 0.000 0.795 98 A HN 1.240 nan 8.150 nan 0.000 0.460 99 G N -0.479 108.388 108.800 0.112 0.000 2.484 99 G HA2 -0.261 3.700 3.960 0.001 0.000 0.215 99 G HA3 -0.261 3.700 3.960 0.001 0.000 0.215 99 G C 1.768 176.729 174.900 0.102 0.000 1.219 99 G CA 1.960 47.119 45.100 0.099 0.000 0.791 99 G HN 0.627 nan 8.290 nan 0.000 0.550 100 T N -0.876 113.712 114.554 0.057 0.000 2.822 100 T HA -0.217 4.133 4.350 0.001 0.000 0.270 100 T C 2.078 176.764 174.700 -0.023 0.000 1.064 100 T CA 1.890 63.977 62.100 -0.022 0.000 1.131 100 T CB -0.396 68.353 68.868 -0.199 0.000 0.858 100 T HN 0.313 nan 8.240 nan 0.000 0.483 101 Y N 0.880 121.143 120.300 -0.062 0.000 2.153 101 Y HA 0.184 4.734 4.550 0.000 0.000 0.289 101 Y C 2.424 178.277 175.900 -0.078 0.000 1.127 101 Y CA 0.463 58.507 58.100 -0.094 0.000 1.131 101 Y CB -0.792 37.617 38.460 -0.084 0.000 0.995 101 Y HN 0.200 nan 8.280 nan 0.000 0.505 102 I N -0.018 120.637 120.570 0.142 0.000 2.113 102 I HA -0.439 3.732 4.170 0.001 0.000 0.242 102 I C 2.597 178.739 176.117 0.042 0.000 1.064 102 I CA 1.661 62.981 61.300 0.034 0.000 1.320 102 I CB -0.794 37.206 38.000 0.001 0.000 1.028 102 I HN 0.228 nan 8.210 nan 0.000 0.406 103 A N 0.793 123.653 122.820 0.066 0.000 1.841 103 A HA -0.207 4.113 4.320 0.001 0.000 0.216 103 A C 2.244 179.843 177.584 0.024 0.000 1.199 103 A CA 1.797 53.874 52.037 0.067 0.000 0.621 103 A CB -1.202 17.841 19.000 0.072 0.000 0.835 103 A HN 0.432 nan 8.150 nan 0.000 0.445 104 L N -0.507 120.707 121.223 -0.015 0.000 2.351 104 L HA -0.152 4.188 4.340 0.001 0.000 0.220 104 L C 2.345 179.168 176.870 -0.078 0.000 1.127 104 L CA 0.804 55.611 54.840 -0.054 0.000 0.786 104 L CB -0.518 41.467 42.059 -0.123 0.000 0.914 104 L HN 0.530 nan 8.230 nan 0.000 0.443 105 G N -1.110 107.646 108.800 -0.074 0.000 3.042 105 G HA2 0.008 3.968 3.960 0.001 0.000 0.212 105 G HA3 0.008 3.968 3.960 0.001 0.000 0.212 105 G C 0.727 175.561 174.900 -0.110 0.000 1.166 105 G CA 0.418 45.462 45.100 -0.093 0.000 0.767 105 G HN 0.405 nan 8.290 nan 0.000 0.546 106 S N -1.143 114.518 115.700 -0.065 0.000 2.681 106 S HA 0.260 4.730 4.470 0.001 0.000 0.270 106 S C 1.079 175.639 174.600 -0.067 0.000 1.209 106 S CA -0.535 57.619 58.200 -0.077 0.000 0.988 106 S CB 0.758 63.998 63.200 0.065 0.000 1.006 106 S HN 0.278 nan 8.310 nan 0.000 0.558 107 H N -0.101 119.009 119.070 0.067 0.000 2.462 107 H HA 0.332 4.889 4.556 0.000 0.000 0.292 107 H C 0.166 175.538 175.328 0.073 0.000 1.049 107 H CA 0.819 56.908 56.048 0.068 0.000 1.334 107 H CB 0.034 29.836 29.762 0.066 0.000 1.404 107 H HN 0.254 nan 8.280 nan 0.000 0.544 108 L N 0.606 121.951 121.223 0.203 0.000 2.549 108 L HA 0.340 4.680 4.340 0.001 0.000 0.259 108 L C -1.442 175.501 176.870 0.123 0.000 0.934 108 L CA -0.521 54.404 54.840 0.142 0.000 0.865 108 L CB 2.919 45.061 42.059 0.139 0.000 1.352 108 L HN -0.044 nan 8.230 nan 0.000 0.410 109 I N 3.130 123.762 120.570 0.104 0.000 2.410 109 I HA 0.584 4.755 4.170 0.001 0.000 0.286 109 I C 0.181 176.366 176.117 0.113 0.000 1.009 109 I CA -0.228 61.141 61.300 0.115 0.000 1.111 109 I CB 1.917 39.982 38.000 0.108 0.000 1.262 109 I HN 0.674 nan 8.210 nan 0.000 0.443 113 P HA 0.406 nan 4.420 nan 0.000 0.268 113 P C 1.026 178.356 177.300 0.051 0.000 1.205 113 P CA 2.170 65.320 63.100 0.084 0.000 0.771 113 P CB 0.759 32.504 31.700 0.075 0.000 0.858 114 G N 0.729 109.551 108.800 0.037 0.000 2.132 114 G HA2 -0.171 3.789 3.960 0.001 0.000 0.234 114 G HA3 -0.171 3.789 3.960 0.001 0.000 0.234 114 G C 0.259 175.160 174.900 0.001 0.000 0.989 114 G CA 0.275 45.383 45.100 0.013 0.000 0.676 114 G HN 0.788 nan 8.290 nan 0.000 0.522 115 T N -2.855 111.707 114.554 0.013 0.000 2.905 115 T HA 0.862 5.212 4.350 0.001 0.000 0.283 115 T C -0.082 174.623 174.700 0.009 0.000 1.031 115 T CA 0.053 62.153 62.100 -0.000 0.000 1.002 115 T CB 2.499 71.368 68.868 0.001 0.000 1.200 115 T HN 0.640 nan 8.240 nan 0.000 0.560 116 S N -0.631 115.065 115.700 -0.006 0.000 2.651 116 S HA 0.810 5.280 4.470 0.001 0.000 0.279 116 S C -1.453 173.118 174.600 -0.048 0.000 1.148 116 S CA -0.848 57.342 58.200 -0.017 0.000 0.837 116 S CB 1.520 64.701 63.200 -0.032 0.000 1.138 116 S HN 0.911 nan 8.310 nan 0.000 0.478 117 I N 0.108 120.619 120.570 -0.099 0.000 2.913 117 I HA 0.721 4.892 4.170 0.001 0.000 0.302 117 I C -0.012 175.799 176.117 -0.510 0.000 1.246 117 I CA 0.339 61.507 61.300 -0.220 0.000 1.010 117 I CB 1.610 39.537 38.000 -0.122 0.000 1.259 117 I HN 0.910 nan 8.210 nan 0.000 0.434 118 G N 4.021 112.297 108.800 -0.873 0.000 2.395 118 G HA2 0.289 4.249 3.960 0.001 0.000 0.201 118 G HA3 0.289 4.249 3.960 0.001 0.000 0.201 118 G C -1.137 173.432 174.900 -0.553 0.000 1.206 118 G CA -0.137 44.137 45.100 -1.377 0.000 1.210 118 G HN 1.308 nan 8.290 nan 0.000 0.557 119 A N -1.048 121.602 122.820 -0.285 0.000 2.312 119 A HA 0.705 5.025 4.320 0.001 0.000 0.326 119 A C 0.336 177.882 177.584 -0.063 0.000 1.172 119 A CA 0.460 52.441 52.037 -0.092 0.000 0.821 119 A CB 1.172 20.175 19.000 0.004 0.000 1.166 119 A HN 1.776 nan 8.150 nan 0.000 0.493 120 C N 1.099 120.381 119.300 -0.030 0.000 2.422 120 C HA 0.775 5.236 4.460 0.001 0.000 0.364 120 C C 0.780 175.770 174.990 -0.000 0.000 1.251 120 C CA -0.184 58.823 59.018 -0.018 0.000 2.441 120 C CB 0.796 28.530 27.740 -0.010 0.000 2.393 120 C HN 1.054 nan 8.230 nan 0.000 0.606 141 N N 0.602 119.384 118.700 0.137 0.000 2.417 141 N HA -0.120 4.620 4.740 0.001 0.000 0.187 141 N C 1.441 177.087 175.510 0.227 0.000 1.027 141 N CA 1.260 54.401 53.050 0.152 0.000 0.891 141 N CB -0.062 38.486 38.487 0.102 0.000 0.956 141 N HN 0.412 nan 8.380 nan 0.000 0.442 142 Y N 0.732 121.079 120.300 0.078 0.000 2.133 142 Y HA -0.122 4.428 4.550 0.000 0.000 0.287 142 Y C 2.057 178.155 175.900 0.330 0.000 1.134 142 Y CA 1.459 59.627 58.100 0.112 0.000 1.133 142 Y CB -0.849 37.594 38.460 -0.029 0.000 0.987 142 Y HN -0.015 nan 8.280 nan 0.000 0.502 143 F N -0.155 119.916 119.950 0.202 0.000 2.126 143 F HA -0.307 4.221 4.527 0.000 0.000 0.299 143 F C 2.318 178.228 175.800 0.184 0.000 1.096 143 F CA 1.020 59.139 58.000 0.197 0.000 1.255 143 F CB -0.245 38.918 39.000 0.272 0.000 0.997 143 F HN 0.094 nan 8.300 nan 0.000 0.479 144 I N 0.317 121.082 120.570 0.324 0.000 2.099 144 I HA -0.350 3.820 4.170 0.001 0.000 0.239 144 I C 2.819 179.004 176.117 0.113 0.000 1.066 144 I CA 1.327 62.727 61.300 0.166 0.000 1.324 144 I CB -1.200 36.875 38.000 0.125 0.000 1.037 144 I HN 0.062 nan 8.210 nan 0.000 0.401 145 A N 0.212 123.106 122.820 0.124 0.000 1.971 145 A HA -0.309 4.012 4.320 0.001 0.000 0.222 145 A C 2.307 179.945 177.584 0.090 0.000 1.182 145 A CA 2.088 54.177 52.037 0.086 0.000 0.649 145 A CB -1.100 17.956 19.000 0.094 0.000 0.818 145 A HN 0.557 nan 8.150 nan 0.000 0.458 146 Y N 1.038 121.302 120.300 -0.059 0.000 2.153 146 Y HA -0.111 4.440 4.550 0.000 0.000 0.289 146 Y C 2.216 178.069 175.900 -0.078 0.000 1.127 146 Y CA 1.219 59.272 58.100 -0.079 0.000 1.131 146 Y CB -0.468 37.948 38.460 -0.073 0.000 0.995 146 Y HN 0.437 nan 8.280 nan 0.000 0.505 147 I N -1.519 118.933 120.570 -0.197 0.000 2.179 147 I HA -0.275 3.895 4.170 0.001 0.000 0.242 147 I C 2.221 178.178 176.117 -0.267 0.000 1.088 147 I CA 1.782 62.854 61.300 -0.380 0.000 1.357 147 I CB -0.731 37.082 38.000 -0.312 0.000 1.051 147 I HN 0.015 nan 8.210 nan 0.000 0.409 148 K N 1.064 121.374 120.400 -0.150 0.000 2.063 148 K HA -0.188 4.132 4.320 0.001 0.000 0.208 148 K C 2.501 179.030 176.600 -0.119 0.000 1.048 148 K CA 1.946 58.162 56.287 -0.118 0.000 0.928 148 K CB -0.241 32.222 32.500 -0.062 0.000 0.713 148 K HN 0.413 nan 8.250 nan 0.000 0.442 149 S N 1.204 116.836 115.700 -0.115 0.000 2.351 149 S HA -0.129 4.341 4.470 0.001 0.000 0.220 149 S C 1.976 176.485 174.600 -0.151 0.000 1.035 149 S CA 1.056 59.198 58.200 -0.098 0.000 1.031 149 S CB -0.328 62.842 63.200 -0.050 0.000 0.928 149 S HN 0.226 nan 8.310 nan 0.000 0.433 150 L N 1.013 122.069 121.223 -0.278 0.000 2.051 150 L HA -0.226 4.114 4.340 0.001 0.000 0.214 150 L C 2.902 179.667 176.870 -0.175 0.000 1.076 150 L CA 1.664 56.340 54.840 -0.272 0.000 0.758 150 L CB -0.981 40.836 42.059 -0.403 0.000 0.890 150 L HN 0.492 nan 8.230 nan 0.000 0.433 151 A N -0.572 122.144 122.820 -0.174 0.000 1.855 151 A HA -0.243 4.077 4.320 0.001 0.000 0.215 151 A C 2.163 179.699 177.584 -0.081 0.000 1.191 151 A CA 1.518 53.480 52.037 -0.125 0.000 0.613 151 A CB -0.529 18.385 19.000 -0.144 0.000 0.829 151 A HN 0.427 nan 8.150 nan 0.000 0.442 152 Q N -0.045 119.710 119.800 -0.075 0.000 2.061 152 Q HA -0.229 4.112 4.340 0.001 0.000 0.204 152 Q C 1.852 177.837 176.000 -0.025 0.000 0.984 152 Q CA 1.875 57.651 55.803 -0.045 0.000 0.846 152 Q CB -0.304 28.412 28.738 -0.038 0.000 0.902 152 Q HN 0.919 nan 8.270 nan 0.000 0.421 153 E N -0.059 120.124 120.200 -0.027 0.000 2.472 153 E HA -0.094 4.256 4.350 0.001 0.000 0.200 153 E C 0.994 177.608 176.600 0.024 0.000 1.046 153 E CA 1.138 57.539 56.400 0.002 0.000 0.871 153 E CB 0.064 29.761 29.700 -0.005 0.000 0.806 153 E HN 0.221 nan 8.360 nan 0.000 0.533 154 S N -0.599 115.103 115.700 0.003 0.000 2.749 154 S HA 0.383 4.853 4.470 0.001 0.000 0.246 154 S C 1.274 175.883 174.600 0.016 0.000 1.023 154 S CA -0.115 58.102 58.200 0.028 0.000 1.012 154 S CB 0.567 63.770 63.200 0.005 0.000 0.942 154 S HN 0.394 nan 8.310 nan 0.000 0.531 155 G N 2.148 110.948 108.800 -0.000 0.000 2.321 155 G HA2 -0.293 3.668 3.960 0.001 0.000 0.287 155 G HA3 -0.293 3.668 3.960 0.001 0.000 0.287 155 G C -0.016 174.876 174.900 -0.014 0.000 1.018 155 G CA 0.289 45.382 45.100 -0.012 0.000 0.855 155 G HN 0.659 nan 8.290 nan 0.000 0.507 156 R N -0.596 119.891 120.500 -0.022 0.000 2.668 156 R HA 0.345 4.685 4.340 0.001 0.000 0.279 156 R C 0.204 176.476 176.300 -0.047 0.000 0.976 156 R CA -1.079 55.008 56.100 -0.022 0.000 0.978 156 R CB 0.579 30.869 30.300 -0.018 0.000 1.133 156 R HN 0.141 nan 8.270 nan 0.000 0.484 157 N N 1.562 120.236 118.700 -0.044 0.000 2.394 157 N HA -0.081 4.659 4.740 0.001 0.000 0.277 157 N C 0.326 175.757 175.510 -0.131 0.000 1.346 157 N CA 0.190 53.200 53.050 -0.068 0.000 0.910 157 N CB 1.006 39.472 38.487 -0.035 0.000 1.201 157 N HN 0.724 nan 8.380 nan 0.000 0.488 158 A N 3.249 126.000 122.820 -0.115 0.000 2.119 158 A HA -0.034 4.287 4.320 0.001 0.000 0.216 158 A C 1.966 179.455 177.584 -0.158 0.000 1.152 158 A CA 0.998 52.949 52.037 -0.144 0.000 0.708 158 A CB -0.210 18.727 19.000 -0.105 0.000 0.805 158 A HN 0.674 nan 8.150 nan 0.000 0.460 159 T N 0.436 114.909 114.554 -0.136 0.000 2.777 159 T HA -0.064 4.286 4.350 0.001 0.000 0.266 159 T C 1.774 176.344 174.700 -0.217 0.000 1.040 159 T CA 1.222 63.241 62.100 -0.135 0.000 1.141 159 T CB -0.203 68.608 68.868 -0.095 0.000 0.868 159 T HN 0.306 nan 8.240 nan 0.000 0.444 160 I N 1.651 122.046 120.570 -0.292 0.000 2.202 160 I HA -0.103 4.067 4.170 0.001 0.000 0.242 160 I C 2.950 178.616 176.117 -0.752 0.000 1.091 160 I CA 1.081 62.091 61.300 -0.484 0.000 1.368 160 I CB -1.622 36.072 38.000 -0.510 0.000 1.058 160 I HN 0.168 nan 8.210 nan 0.000 0.410 161 A N 0.709 123.130 122.820 -0.664 0.000 1.881 161 A HA -0.332 3.989 4.320 0.001 0.000 0.219 161 A C 2.365 179.684 177.584 -0.442 0.000 1.215 161 A CA 2.499 54.137 52.037 -0.664 0.000 0.648 161 A CB -1.051 17.741 19.000 -0.347 0.000 0.832 161 A HN 0.560 nan 8.150 nan 0.000 0.455 162 E N -0.210 119.831 120.200 -0.266 0.000 2.049 162 E HA -0.273 4.078 4.350 0.001 0.000 0.198 162 E C 1.868 178.409 176.600 -0.098 0.000 1.007 162 E CA 1.652 57.974 56.400 -0.131 0.000 0.809 162 E CB -0.278 29.367 29.700 -0.091 0.000 0.749 162 E HN 0.757 nan 8.360 nan 0.000 0.450 163 E N -0.450 119.654 120.200 -0.160 0.000 2.331 163 E HA -0.175 4.175 4.350 0.001 0.000 0.199 163 E C 1.846 178.461 176.600 0.025 0.000 1.008 163 E CA 0.635 56.980 56.400 -0.092 0.000 0.843 163 E CB -0.220 29.393 29.700 -0.145 0.000 0.761 163 E HN 0.437 nan 8.360 nan 0.000 0.507 164 F N 0.561 120.472 119.950 -0.065 0.000 2.051 164 F HA -0.205 4.322 4.527 0.001 0.000 0.296 164 F C 2.486 178.277 175.800 -0.015 0.000 1.122 164 F CA 0.535 58.502 58.000 -0.055 0.000 1.201 164 F CB -0.061 38.885 39.000 -0.090 0.000 0.978 164 F HN 0.042 nan 8.300 nan 0.000 0.472 165 I N 0.237 120.936 120.570 0.215 0.000 2.286 165 I HA -0.241 3.929 4.170 0.001 0.000 0.245 165 I C 2.389 178.581 176.117 0.125 0.000 1.104 165 I CA 1.831 63.233 61.300 0.169 0.000 1.397 165 I CB -0.190 37.923 38.000 0.188 0.000 1.072 165 I HN 0.193 nan 8.210 nan 0.000 0.417 166 T N -2.960 111.646 114.554 0.087 0.000 3.148 166 T HA 0.074 4.424 4.350 0.001 0.000 0.253 166 T C 1.179 175.909 174.700 0.051 0.000 1.134 166 T CA 0.319 62.456 62.100 0.063 0.000 1.051 166 T CB -0.070 68.820 68.868 0.037 0.000 0.959 166 T HN 0.358 nan 8.240 nan 0.000 0.525 167 K N 0.305 120.740 120.400 0.059 0.000 2.586 167 K HA 0.149 4.469 4.320 0.001 0.000 0.198 167 K C -0.586 176.051 176.600 0.061 0.000 1.170 167 K CA -0.179 56.136 56.287 0.047 0.000 1.069 167 K CB 0.832 33.348 32.500 0.026 0.000 0.944 167 K HN -0.030 nan 8.250 nan 0.000 0.572 168 D N 1.514 121.962 120.400 0.081 0.000 2.811 168 D HA -0.196 4.444 4.640 0.001 0.000 0.231 168 D C -0.262 176.083 176.300 0.074 0.000 1.157 168 D CA 0.672 54.716 54.000 0.073 0.000 0.716 168 D CB -0.975 39.855 40.800 0.050 0.000 1.077 168 D HN 0.162 nan 8.370 nan 0.000 0.428 169 L N 0.250 121.550 121.223 0.128 0.000 2.485 169 L HA 0.225 4.565 4.340 0.001 0.000 0.275 169 L C 0.362 177.299 176.870 0.111 0.000 1.207 169 L CA 0.798 55.731 54.840 0.154 0.000 0.855 169 L CB 1.155 43.357 42.059 0.238 0.000 1.114 169 L HN 0.014 nan 8.230 nan 0.000 0.485 170 S N 4.814 120.555 115.700 0.067 0.000 2.672 170 S HA 0.629 5.099 4.470 0.001 0.000 0.291 170 S C -0.884 173.743 174.600 0.044 0.000 1.145 170 S CA -0.753 57.443 58.200 -0.007 0.000 1.013 170 S CB 0.426 63.617 63.200 -0.016 0.000 1.017 170 S HN 0.559 nan 8.310 nan 0.000 0.487 171 L N 2.835 124.089 121.223 0.052 0.000 2.334 171 L HA 0.586 4.927 4.340 0.001 0.000 0.272 171 L C 0.492 177.404 176.870 0.070 0.000 1.020 171 L CA -0.816 54.086 54.840 0.103 0.000 0.812 171 L CB 2.077 44.254 42.059 0.197 0.000 1.264 171 L HN 0.474 nan 8.230 nan 0.000 0.439 172 T N 1.636 116.244 114.554 0.089 0.000 2.875 172 T HA 0.239 4.589 4.350 0.001 0.000 0.284 172 T C -1.730 173.026 174.700 0.093 0.000 0.995 172 T CA -1.315 60.830 62.100 0.075 0.000 1.060 172 T CB 2.000 70.913 68.868 0.075 0.000 0.967 172 T HN 0.375 nan 8.240 nan 0.000 0.476 173 P HA -0.140 nan 4.420 nan 0.000 0.216 173 P C 1.009 178.366 177.300 0.095 0.000 1.154 173 P CA 1.197 64.355 63.100 0.097 0.000 0.865 173 P CB 0.277 32.035 31.700 0.096 0.000 0.789 174 E N -0.056 120.192 120.200 0.081 0.000 2.051 174 E HA -0.181 4.169 4.350 0.001 0.000 0.192 174 E C 1.999 178.648 176.600 0.083 0.000 0.991 174 E CA 1.269 57.709 56.400 0.067 0.000 0.799 174 E CB -0.893 28.839 29.700 0.052 0.000 0.748 174 E HN 0.441 nan 8.360 nan 0.000 0.449 175 E N 0.736 121.010 120.200 0.123 0.000 2.058 175 E HA -0.224 4.126 4.350 0.001 0.000 0.194 175 E C 2.176 178.958 176.600 0.305 0.000 0.997 175 E CA 1.063 57.596 56.400 0.221 0.000 0.801 175 E CB -0.322 29.537 29.700 0.265 0.000 0.746 175 E HN 0.272 nan 8.360 nan 0.000 0.450 176 A N 1.571 124.528 122.820 0.228 0.000 1.917 176 A HA -0.216 4.105 4.320 0.001 0.000 0.219 176 A C 2.243 179.933 177.584 0.176 0.000 1.182 176 A CA 1.554 53.721 52.037 0.217 0.000 0.633 176 A CB -0.620 18.480 19.000 0.167 0.000 0.819 176 A HN 0.248 nan 8.150 nan 0.000 0.448 177 L N -0.219 121.076 121.223 0.119 0.000 2.109 177 L HA -0.047 4.293 4.340 0.001 0.000 0.207 177 L C 2.337 179.229 176.870 0.036 0.000 1.086 177 L CA 2.484 57.368 54.840 0.074 0.000 0.760 177 L CB -0.410 41.681 42.059 0.053 0.000 0.910 177 L HN 0.492 nan 8.230 nan 0.000 0.437 178 K N -1.168 119.230 120.400 -0.004 0.000 2.057 178 K HA -0.244 4.076 4.320 0.001 0.000 0.207 178 K C 1.686 178.171 176.600 -0.191 0.000 1.049 178 K CA 2.003 58.203 56.287 -0.146 0.000 0.931 178 K CB -0.479 31.847 32.500 -0.289 0.000 0.714 178 K HN 0.440 nan 8.250 nan 0.000 0.440 179 Y N 0.159 120.464 120.300 0.009 0.000 2.529 179 Y HA 0.146 4.696 4.550 0.000 0.000 0.290 179 Y C 1.140 177.031 175.900 -0.016 0.000 1.177 179 Y CA 0.411 58.507 58.100 -0.007 0.000 1.305 179 Y CB 0.597 39.051 38.460 -0.010 0.000 1.047 179 Y HN 0.430 nan 8.280 nan 0.000 0.522 180 G N -0.032 108.835 108.800 0.112 0.000 2.198 180 G HA2 -0.270 3.691 3.960 0.001 0.000 0.257 180 G HA3 -0.270 3.691 3.960 0.001 0.000 0.257 180 G C 0.632 175.569 174.900 0.062 0.000 1.042 180 G CA 0.528 45.668 45.100 0.066 0.000 0.791 180 G HN 0.298 nan 8.290 nan 0.000 0.502 181 V N 0.138 120.106 119.914 0.090 0.000 2.672 181 V HA 0.301 4.422 4.120 0.001 0.000 0.242 181 V C 1.698 177.844 176.094 0.087 0.000 1.059 181 V CA 1.745 64.092 62.300 0.078 0.000 1.081 181 V CB -0.163 31.736 31.823 0.127 0.000 0.752 181 V HN 0.728 nan 8.190 nan 0.000 0.472 182 I N -2.418 118.210 120.570 0.097 0.000 2.982 182 I HA 0.611 4.781 4.170 0.001 0.000 0.312 182 I C 0.721 176.879 176.117 0.069 0.000 1.041 182 I CA -0.625 60.728 61.300 0.088 0.000 1.053 182 I CB 1.834 39.896 38.000 0.104 0.000 1.248 182 I HN -0.151 nan 8.210 nan 0.000 0.471 183 E N 1.455 121.693 120.200 0.064 0.000 2.340 183 E HA 0.278 4.628 4.350 0.001 0.000 0.198 183 E C -0.449 176.176 176.600 0.041 0.000 0.961 183 E CA 0.518 56.947 56.400 0.048 0.000 0.905 183 E CB 0.709 30.438 29.700 0.048 0.000 0.884 183 E HN 0.485 nan 8.360 nan 0.000 0.491 184 V N 0.623 120.566 119.914 0.048 0.000 2.808 184 V HA 0.357 4.477 4.120 0.001 0.000 0.308 184 V C -0.946 175.179 176.094 0.051 0.000 1.099 184 V CA -1.033 61.286 62.300 0.033 0.000 0.920 184 V CB 2.452 34.276 31.823 0.000 0.000 1.014 184 V HN -0.253 nan 8.190 nan 0.000 0.425 185 V N 3.408 123.352 119.914 0.050 0.000 2.357 185 V HA 0.862 4.983 4.120 0.001 0.000 0.284 185 V C 0.201 176.335 176.094 0.067 0.000 1.018 185 V CA -0.163 62.185 62.300 0.081 0.000 0.841 185 V CB 1.403 33.271 31.823 0.074 0.000 0.991 185 V HN 1.071 nan 8.190 nan 0.000 0.437 186 A N 4.689 127.571 122.820 0.104 0.000 2.381 186 A HA 0.622 4.942 4.320 0.001 0.000 0.299 186 A C 0.670 178.381 177.584 0.211 0.000 1.049 186 A CA -0.647 51.431 52.037 0.068 0.000 0.715 186 A CB 1.367 20.294 19.000 -0.121 0.000 1.222 186 A HN 0.759 nan 8.150 nan 0.000 0.428 187 R N 0.348 120.945 120.500 0.161 0.000 2.120 187 R HA -0.067 4.273 4.340 0.001 0.000 0.234 187 R C -0.119 176.348 176.300 0.279 0.000 1.123 187 R CA 2.039 58.262 56.100 0.204 0.000 0.975 187 R CB -0.003 30.373 30.300 0.126 0.000 0.866 187 R HN 0.941 nan 8.270 nan 0.000 0.446 188 D N -3.048 117.465 120.400 0.189 0.000 2.692 188 D HA 0.060 4.701 4.640 0.001 0.000 0.303 188 D C 0.723 177.009 176.300 -0.024 0.000 1.278 188 D CA -0.766 53.319 54.000 0.141 0.000 0.852 188 D CB 0.077 40.955 40.800 0.129 0.000 1.375 188 D HN -0.348 nan 8.370 nan 0.000 0.453 189 I N 0.083 120.617 120.570 -0.059 0.000 2.194 189 I HA -0.238 3.933 4.170 0.001 0.000 0.246 189 I C 1.877 177.895 176.117 -0.165 0.000 1.093 189 I CA 1.661 62.873 61.300 -0.145 0.000 1.355 189 I CB -1.280 36.677 38.000 -0.071 0.000 1.046 189 I HN 0.540 nan 8.210 nan 0.000 0.413 190 N N 0.916 119.567 118.700 -0.081 0.000 2.120 190 N HA -0.202 4.539 4.740 0.001 0.000 0.188 190 N C 1.822 177.287 175.510 -0.076 0.000 1.024 190 N CA 1.423 54.428 53.050 -0.074 0.000 0.852 190 N CB -0.041 38.429 38.487 -0.029 0.000 1.003 190 N HN 0.323 nan 8.380 nan 0.000 0.424 191 E N -0.457 119.706 120.200 -0.061 0.000 2.051 191 E HA -0.183 4.167 4.350 0.001 0.000 0.192 191 E C 1.820 178.363 176.600 -0.095 0.000 0.991 191 E CA 0.903 57.272 56.400 -0.051 0.000 0.799 191 E CB -0.262 29.423 29.700 -0.024 0.000 0.748 191 E HN 0.281 nan 8.360 nan 0.000 0.449 192 L N 1.454 122.561 121.223 -0.194 0.000 2.021 192 L HA -0.235 4.106 4.340 0.001 0.000 0.215 192 L C 2.061 178.831 176.870 -0.167 0.000 1.074 192 L CA 1.684 56.356 54.840 -0.280 0.000 0.760 192 L CB -0.795 40.915 42.059 -0.582 0.000 0.889 192 L HN 0.146 nan 8.230 nan 0.000 0.433 193 L N -0.766 120.343 121.223 -0.190 0.000 1.994 193 L HA -0.235 4.105 4.340 0.001 0.000 0.208 193 L C 2.696 179.608 176.870 0.070 0.000 1.071 193 L CA 1.708 56.470 54.840 -0.130 0.000 0.745 193 L CB -0.619 41.296 42.059 -0.240 0.000 0.892 193 L HN 0.289 nan 8.230 nan 0.000 0.431 194 K N 0.414 120.821 120.400 0.011 0.000 2.032 194 K HA -0.203 4.118 4.320 0.001 0.000 0.209 194 K C 2.070 178.694 176.600 0.039 0.000 1.048 194 K CA 1.509 57.816 56.287 0.033 0.000 0.927 194 K CB -0.153 32.351 32.500 0.007 0.000 0.712 194 K HN 0.289 nan 8.250 nan 0.000 0.441 195 K N 0.386 120.796 120.400 0.015 0.000 2.288 195 K HA 0.000 4.321 4.320 0.001 0.000 0.201 195 K C 1.874 178.496 176.600 0.037 0.000 1.048 195 K CA 0.897 57.193 56.287 0.015 0.000 0.956 195 K CB 0.175 32.673 32.500 -0.004 0.000 0.746 195 K HN -0.026 nan 8.250 nan 0.000 0.461 196 S N 0.755 116.510 115.700 0.091 0.000 2.524 196 S HA -0.021 4.449 4.470 0.001 0.000 0.216 196 S C 0.444 175.079 174.600 0.058 0.000 0.987 196 S CA -0.321 57.947 58.200 0.113 0.000 0.909 196 S CB -0.192 63.166 63.200 0.263 0.000 0.781 196 S HN 0.323 nan 8.310 nan 0.000 0.521 197 N N 2.077 120.835 118.700 0.096 0.000 2.412 197 N HA 0.360 5.100 4.740 0.001 0.000 0.258 197 N C 0.539 175.994 175.510 -0.091 0.000 1.236 197 N CA 1.491 54.521 53.050 -0.034 0.000 0.882 197 N CB -0.058 38.452 38.487 0.038 0.000 1.066 197 N HN 0.347 nan 8.380 nan 0.000 0.465 201 T N 3.136 117.754 114.554 0.107 0.000 2.933 201 T HA 0.009 4.359 4.350 0.001 0.000 0.306 201 T C 0.943 175.795 174.700 0.253 0.000 1.045 201 T CA 0.376 62.579 62.100 0.171 0.000 1.143 201 T CB 0.408 69.372 68.868 0.160 0.000 1.003 201 T HN 0.378 nan 8.240 nan 0.000 0.540 202 K N 2.932 123.463 120.400 0.218 0.000 2.459 202 K HA 0.162 4.483 4.320 0.001 0.000 0.193 202 K C 0.882 177.654 176.600 0.286 0.000 1.030 202 K CA 0.492 56.896 56.287 0.195 0.000 1.026 202 K CB -0.137 32.429 32.500 0.111 0.000 0.809 202 K HN 0.726 nan 8.250 nan 0.000 0.504 203 I N -2.816 117.932 120.570 0.298 0.000 2.913 203 I HA 0.419 4.589 4.170 0.001 0.000 0.302 203 I C -3.108 173.012 176.117 0.005 0.000 1.246 203 I CA -2.865 58.545 61.300 0.183 0.000 1.010 203 I CB 2.417 40.424 38.000 0.012 0.000 1.259 203 I HN -0.317 nan 8.210 nan 0.000 0.434 204 P HA 0.064 nan 4.420 nan 0.000 0.270 204 P C -0.826 176.449 177.300 -0.041 0.000 1.221 204 P CA -0.136 62.676 63.100 -0.481 0.000 0.788 204 P CB 0.506 31.904 31.700 -0.505 0.000 0.904 205 V N 2.555 122.426 119.914 -0.073 0.000 2.409 205 V HA 0.254 4.374 4.120 0.001 0.000 0.290 205 V C 0.390 176.463 176.094 -0.035 0.000 1.017 205 V CA -0.597 61.700 62.300 -0.005 0.000 0.841 205 V CB 0.614 32.362 31.823 -0.125 0.000 1.003 205 V HN 0.808 nan 8.190 nan 0.000 0.426 206 N N 4.216 122.915 118.700 -0.003 0.000 2.669 206 N HA -0.243 4.498 4.740 0.001 0.000 0.266 206 N C 1.224 176.711 175.510 -0.039 0.000 1.024 206 N CA 1.649 54.691 53.050 -0.013 0.000 0.766 206 N CB -0.711 37.773 38.487 -0.004 0.000 0.898 206 N HN 1.524 nan 8.380 nan 0.000 0.548 207 G N -0.061 108.699 108.800 -0.067 0.000 2.328 207 G HA2 -0.342 3.618 3.960 0.001 0.000 0.256 207 G HA3 -0.342 3.618 3.960 0.001 0.000 0.256 207 G C 0.210 175.038 174.900 -0.121 0.000 1.014 207 G CA 0.769 45.819 45.100 -0.083 0.000 0.620 207 G HN 0.659 nan 8.290 nan 0.000 0.530 208 R N -0.374 120.054 120.500 -0.119 0.000 2.514 208 R HA 0.554 4.894 4.340 0.001 0.000 0.301 208 R C -0.638 175.557 176.300 -0.175 0.000 0.962 208 R CA -0.823 55.216 56.100 -0.103 0.000 0.882 208 R CB 0.993 31.275 30.300 -0.031 0.000 1.143 208 R HN 0.177 nan 8.270 nan 0.000 0.452 209 Y N 1.100 121.405 120.300 0.009 0.000 2.411 209 Y HA 0.101 4.652 4.550 0.000 0.000 0.333 209 Y C 0.574 176.464 175.900 -0.016 0.000 1.186 209 Y CA 0.196 58.301 58.100 0.008 0.000 1.381 209 Y CB 0.867 39.330 38.460 0.005 0.000 1.273 209 Y HN 0.187 nan 8.280 nan 0.000 0.546 210 V N 2.553 122.521 119.914 0.091 0.000 2.715 210 V HA 0.371 4.491 4.120 0.001 0.000 0.310 210 V C -0.211 175.878 176.094 -0.008 0.000 1.054 210 V CA -0.981 61.325 62.300 0.010 0.000 0.928 210 V CB 2.188 33.978 31.823 -0.056 0.000 1.007 210 V HN 0.734 nan 8.190 nan 0.000 0.437 211 T N 5.257 119.783 114.554 -0.048 0.000 2.749 211 T HA 0.518 4.869 4.350 0.001 0.000 0.287 211 T C -0.100 174.492 174.700 -0.181 0.000 0.970 211 T CA -0.258 61.790 62.100 -0.087 0.000 0.980 211 T CB 0.437 69.261 68.868 -0.074 0.000 0.924 211 T HN 0.359 nan 8.240 nan 0.000 0.456 212 L N 4.083 125.144 121.223 -0.271 0.000 2.499 212 L HA 0.251 4.591 4.340 0.001 0.000 0.273 212 L C 0.754 177.270 176.870 -0.591 0.000 1.195 212 L CA -0.243 54.258 54.840 -0.566 0.000 0.882 212 L CB 0.038 41.621 42.059 -0.794 0.000 1.133 212 L HN 0.534 nan 8.230 nan 0.000 0.483 213 N N 3.096 121.438 118.700 -0.596 0.000 2.623 213 N HA 0.282 5.022 4.740 0.001 0.000 0.256 213 N C -0.969 174.383 175.510 -0.265 0.000 1.045 213 N CA -0.413 52.427 53.050 -0.350 0.000 0.863 213 N CB 0.566 38.953 38.487 -0.166 0.000 1.182 213 N HN 0.242 nan 8.380 nan 0.000 0.523 214 F N 1.840 121.764 119.950 -0.043 0.000 2.975 214 F HA 0.343 4.871 4.527 0.001 0.000 0.311 214 F C 1.653 177.426 175.800 -0.046 0.000 1.239 214 F CA -0.479 57.490 58.000 -0.052 0.000 1.282 214 F CB 0.218 39.181 39.000 -0.062 0.000 1.071 214 F HN 0.372 nan 8.300 nan 0.000 0.516 215 T N -0.533 114.079 114.554 0.098 0.000 2.976 215 T HA 0.053 4.403 4.350 0.001 0.000 0.257 215 T C 0.824 175.546 174.700 0.036 0.000 1.051 215 T CA 1.012 63.141 62.100 0.048 0.000 1.141 215 T CB 0.011 68.885 68.868 0.011 0.000 0.881 215 T HN 0.100 nan 8.240 nan 0.000 0.461 216 N N 1.487 120.208 118.700 0.034 0.000 2.750 216 N HA 0.383 5.123 4.740 0.001 0.000 0.253 216 N C -1.565 173.954 175.510 0.015 0.000 1.408 216 N CA -0.018 53.041 53.050 0.015 0.000 0.780 216 N CB 2.000 40.490 38.487 0.006 0.000 1.191 216 N HN 0.074 nan 8.380 nan 0.000 0.511 217 V N 0.771 120.692 119.914 0.011 0.000 2.815 217 V HA 0.433 4.554 4.120 0.001 0.000 0.314 217 V C -0.576 175.479 176.094 -0.064 0.000 1.064 217 V CA -0.526 61.765 62.300 -0.015 0.000 0.952 217 V CB 2.759 34.591 31.823 0.016 0.000 1.020 217 V HN 0.336 nan 8.190 nan 0.000 0.439 218 E N 2.826 122.964 120.200 -0.103 0.000 2.199 218 E HA 0.591 4.941 4.350 0.001 0.000 0.269 218 E C -1.517 174.957 176.600 -0.211 0.000 0.899 218 E CA -0.626 55.698 56.400 -0.126 0.000 0.772 218 E CB 2.506 32.135 29.700 -0.119 0.000 1.155 218 E HN 0.430 nan 8.360 nan 0.000 0.408 219 V N 3.221 123.004 119.914 -0.218 0.000 2.435 219 V HA 0.402 4.523 4.120 0.001 0.000 0.290 219 V C -0.139 175.726 176.094 -0.380 0.000 1.030 219 V CA -0.652 61.434 62.300 -0.356 0.000 0.881 219 V CB 1.295 32.896 31.823 -0.370 0.000 0.983 219 V HN 0.568 nan 8.190 nan 0.000 0.445 220 R N 3.549 123.729 120.500 -0.533 0.000 2.393 220 R HA 0.468 4.808 4.340 0.001 0.000 0.315 220 R C -1.587 174.495 176.300 -0.364 0.000 0.952 220 R CA -0.686 55.186 56.100 -0.379 0.000 0.842 220 R CB 1.711 31.735 30.300 -0.459 0.000 1.163 220 R HN 0.596 nan 8.270 nan 0.000 0.450 221 Y N 3.274 123.551 120.300 -0.038 0.000 2.359 221 Y HA 0.215 4.766 4.550 0.001 0.000 0.334 221 Y C 0.381 176.302 175.900 0.035 0.000 1.058 221 Y CA -0.194 57.900 58.100 -0.010 0.000 1.244 221 Y CB 0.833 39.282 38.460 -0.020 0.000 1.187 221 Y HN 0.264 nan 8.280 nan 0.000 0.510 222 L N 4.270 125.548 121.223 0.090 0.000 2.296 222 L HA 0.710 5.050 4.340 0.001 0.000 0.286 222 L C 0.117 177.016 176.870 0.048 0.000 1.023 222 L CA -0.921 53.962 54.840 0.071 0.000 0.812 222 L CB 1.209 43.245 42.059 -0.039 0.000 1.223 222 L HN 0.659 nan 8.230 nan 0.000 0.421 223 A N 5.388 128.285 122.820 0.127 0.000 2.282 223 A HA 0.800 5.120 4.320 0.001 0.000 0.319 223 A C -2.275 175.437 177.584 0.213 0.000 1.121 223 A CA -1.389 50.728 52.037 0.134 0.000 0.836 223 A CB 0.209 19.277 19.000 0.113 0.000 1.146 223 A HN 0.527 nan 8.150 nan 0.000 0.494 224 P HA 0.134 nan 4.420 nan 0.000 0.268 224 P C 0.291 177.683 177.300 0.153 0.000 1.205 224 P CA 0.073 63.303 63.100 0.217 0.000 0.771 224 P CB 0.763 32.557 31.700 0.156 0.000 0.858 225 S N 2.238 118.011 115.700 0.121 0.000 2.627 225 S HA 0.050 4.520 4.470 0.001 0.000 0.254 225 S C 1.030 175.725 174.600 0.159 0.000 1.309 225 S CA -0.354 57.921 58.200 0.125 0.000 0.975 225 S CB -0.104 63.145 63.200 0.082 0.000 0.982 225 S HN 0.406 nan 8.310 nan 0.000 0.584 226 F N 1.532 121.500 119.950 0.030 0.000 2.128 226 F HA 0.111 4.638 4.527 0.000 0.000 0.295 226 F C 2.212 178.028 175.800 0.025 0.000 1.100 226 F CA 1.468 59.483 58.000 0.026 0.000 1.260 226 F CB -0.652 38.361 39.000 0.021 0.000 1.009 226 F HN 0.630 nan 8.300 nan 0.000 0.476 227 K N 0.061 120.453 120.400 -0.014 0.000 2.009 227 K HA -0.199 4.122 4.320 0.001 0.000 0.210 227 K C 1.776 178.299 176.600 -0.128 0.000 1.049 227 K CA 1.770 57.986 56.287 -0.119 0.000 0.929 227 K CB -0.547 31.960 32.500 0.011 0.000 0.714 227 K HN 0.176 nan 8.250 nan 0.000 0.440 228 D N 1.017 121.393 120.400 -0.040 0.000 2.127 228 D HA -0.181 4.460 4.640 0.001 0.000 0.190 228 D C 1.774 178.043 176.300 -0.052 0.000 1.000 228 D CA 1.435 55.424 54.000 -0.018 0.000 0.839 228 D CB -0.164 40.650 40.800 0.023 0.000 0.955 228 D HN 0.149 nan 8.370 nan 0.000 0.446 229 K N 0.052 120.415 120.400 -0.061 0.000 2.015 229 K HA -0.184 4.136 4.320 0.001 0.000 0.216 229 K C 2.295 178.809 176.600 -0.144 0.000 1.052 229 K CA 1.067 57.309 56.287 -0.075 0.000 0.937 229 K CB -0.482 31.994 32.500 -0.040 0.000 0.719 229 K HN 0.169 nan 8.250 nan 0.000 0.446 230 L N 1.069 122.103 121.223 -0.314 0.000 2.005 230 L HA -0.136 4.205 4.340 0.001 0.000 0.207 230 L C 1.878 178.651 176.870 -0.161 0.000 1.072 230 L CA 1.112 55.792 54.840 -0.266 0.000 0.744 230 L CB -0.224 41.569 42.059 -0.444 0.000 0.895 230 L HN 0.143 nan 8.230 nan 0.000 0.433 231 I N 0.295 120.752 120.570 -0.188 0.000 3.018 231 I HA -0.244 3.926 4.170 0.001 0.000 0.277 231 I C 2.283 178.308 176.117 -0.153 0.000 1.293 231 I CA 1.170 62.343 61.300 -0.212 0.000 1.427 231 I CB -1.958 35.890 38.000 -0.254 0.000 1.091 231 I HN 0.415 nan 8.210 nan 0.000 0.500 232 S N 0.485 116.135 115.700 -0.082 0.000 2.400 232 S HA -0.100 4.370 4.470 0.001 0.000 0.170 232 S C 1.968 176.571 174.600 0.005 0.000 0.917 232 S CA 0.166 58.351 58.200 -0.024 0.000 1.028 232 S CB -0.618 62.589 63.200 0.013 0.000 0.810 232 S HN 0.324 nan 8.310 nan 0.000 0.504 233 Y N 2.435 122.693 120.300 -0.071 0.000 2.205 233 Y HA -0.199 4.351 4.550 0.001 0.000 0.277 233 Y C 1.368 177.231 175.900 -0.061 0.000 1.251 233 Y CA 1.777 59.843 58.100 -0.056 0.000 1.154 233 Y CB -0.588 37.840 38.460 -0.054 0.000 0.949 233 Y HN 0.349 nan 8.280 nan 0.000 0.524 234 I N 1.464 121.952 120.570 -0.136 0.000 3.535 234 I HA -0.032 4.138 4.170 0.001 0.000 0.307 234 I C 0.304 176.309 176.117 -0.187 0.000 1.200 234 I CA 0.799 61.974 61.300 -0.208 0.000 1.193 234 I CB -2.421 35.497 38.000 -0.137 0.000 1.003 234 I HN 0.192 nan 8.210 nan 0.000 0.505 235 T N 0.000 114.447 114.554 -0.178 0.000 3.816 235 T HA 0.000 4.350 4.350 0.001 0.000 0.228 235 T CA 0.000 62.027 62.100 -0.122 0.000 1.349 235 T CB 0.000 68.819 68.868 -0.081 0.000 0.612 235 T HN 0.000 nan 8.240 nan 0.000 0.658