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 1b5t_1_A DATA FIRST_RESID 21 DATA SEQUENCE GQINVSFEFF PPRTSEMEQT LWNSIDRLSS LKPKFVSVTY GANSGERDRT DATA SEQUENCE HSIIKGIKDR TGLEAAPHLT CIDATPDELR TIARDYWNNG IRHIVALRGD DATA SEQUENCE LPPGSGKPEM YASDLVTLLK EVADFDISVA AYPEVHPEAK SAQADLLNLK DATA SEQUENCE RKVDAGANRA ITQFFFDVES YLRFRDRCVS AGIDVEIIPG ILPVSNFKQA DATA SEQUENCE KKFADMTNVR IPAWMAQMFD GLDDDAETRK LVGANIAMDM VKILSREGVK DATA SEQUENCE DFHFYTLNRA EMSYAICHTL GVRPA 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.951 3.960 -0.014 0.000 0.244 21 G C 0.000 174.914 174.900 0.023 0.000 0.946 21 G CA 0.000 45.107 45.100 0.011 0.000 0.502 22 Q N 0.158 119.975 119.800 0.028 0.000 2.329 22 Q HA 0.699 5.030 4.340 -0.014 0.000 0.208 22 Q C 0.579 176.609 176.000 0.050 0.000 0.934 22 Q CA 0.245 56.068 55.803 0.034 0.000 0.951 22 Q CB -0.538 28.219 28.738 0.030 0.000 1.017 22 Q HN 0.602 nan 8.270 nan 0.000 0.490 23 I N 1.319 121.926 120.570 0.063 0.000 2.354 23 I HA 0.278 4.439 4.170 -0.014 0.000 0.292 23 I C -0.709 175.463 176.117 0.093 0.000 0.989 23 I CA -0.947 60.417 61.300 0.106 0.000 1.188 23 I CB 1.974 40.061 38.000 0.145 0.000 1.342 23 I HN 0.315 nan 8.210 nan 0.000 0.457 24 N N 5.525 124.281 118.700 0.094 0.000 2.430 24 N HA 0.582 5.314 4.740 -0.014 0.000 0.292 24 N C -0.920 174.626 175.510 0.059 0.000 1.051 24 N CA -0.662 52.423 53.050 0.057 0.000 0.917 24 N CB 2.433 40.948 38.487 0.046 0.000 1.164 24 N HN 0.343 nan 8.380 nan 0.000 0.484 25 V N -0.825 119.065 119.914 -0.039 0.000 2.914 25 V HA 0.905 5.016 4.120 -0.014 0.000 0.314 25 V C -0.340 175.455 176.094 -0.498 0.000 1.084 25 V CA -0.787 61.424 62.300 -0.148 0.000 0.963 25 V CB 1.653 33.393 31.823 -0.138 0.000 1.025 25 V HN 0.759 nan 8.190 nan 0.000 0.432 26 S N 1.907 117.182 115.700 -0.709 0.000 2.546 26 S HA 0.884 5.345 4.470 -0.014 0.000 0.274 26 S C -1.351 172.618 174.600 -1.051 0.000 1.121 26 S CA -0.574 57.021 58.200 -1.008 0.000 0.887 26 S CB 1.672 64.021 63.200 -1.419 0.000 1.094 26 S HN 0.748 nan 8.310 nan 0.000 0.474 27 F N 0.768 120.467 119.950 -0.418 0.000 2.532 27 F HA 0.621 5.142 4.527 -0.009 0.000 0.321 27 F C 0.350 175.713 175.800 -0.729 0.000 1.089 27 F CA -0.811 56.851 58.000 -0.563 0.000 0.926 27 F CB 1.890 40.582 39.000 -0.514 0.000 1.168 27 F HN 0.800 nan 8.300 nan 0.000 0.459 28 E N 2.796 122.636 120.200 -0.599 0.000 2.158 28 E HA 0.560 4.901 4.350 -0.014 0.000 0.271 28 E C -1.724 174.563 176.600 -0.521 0.000 0.911 28 E CA -0.410 55.779 56.400 -0.351 0.000 0.767 28 E CB 0.961 30.706 29.700 0.075 0.000 1.120 28 E HN 0.409 nan 8.360 nan 0.000 0.405 29 F N 3.400 123.371 119.950 0.034 0.000 2.556 29 F HA 0.521 5.037 4.527 -0.017 0.000 0.327 29 F C -0.243 175.527 175.800 -0.051 0.000 1.059 29 F CA -0.996 56.944 58.000 -0.099 0.000 0.953 29 F CB 1.014 39.878 39.000 -0.226 0.000 1.227 29 F HN 0.361 nan 8.300 nan 0.000 0.478 30 F N -0.774 119.244 119.950 0.112 0.000 2.579 30 F HA 0.857 5.375 4.527 -0.016 0.000 0.324 30 F C -3.222 172.582 175.800 0.007 0.000 1.058 30 F CA -3.820 54.194 58.000 0.023 0.000 0.944 30 F CB 0.594 39.597 39.000 0.005 0.000 1.245 30 F HN 0.088 nan 8.300 nan 0.000 0.477 31 P HA 0.172 nan 4.420 nan 0.000 0.266 31 P C -2.462 174.983 177.300 0.242 0.000 1.215 31 P CA -0.623 62.564 63.100 0.145 0.000 0.763 31 P CB 0.239 32.019 31.700 0.135 0.000 0.806 32 P HA 0.094 nan 4.420 nan 0.000 0.269 32 P C 0.110 177.505 177.300 0.157 0.000 1.209 32 P CA 0.159 63.324 63.100 0.108 0.000 0.776 32 P CB 1.150 32.842 31.700 -0.013 0.000 0.876 33 R N 0.141 120.746 120.500 0.175 0.000 2.397 33 R HA 0.175 4.506 4.340 -0.014 0.000 0.241 33 R C 0.643 176.993 176.300 0.084 0.000 0.914 33 R CA 0.271 56.441 56.100 0.116 0.000 1.071 33 R CB 0.359 30.721 30.300 0.104 0.000 1.116 33 R HN 0.655 nan 8.270 nan 0.000 0.524 34 T N -6.036 108.568 114.554 0.083 0.000 2.787 34 T HA 0.404 4.745 4.350 -0.014 0.000 0.297 34 T C 0.979 175.716 174.700 0.061 0.000 1.221 34 T CA -0.231 61.907 62.100 0.063 0.000 1.006 34 T CB 1.411 70.313 68.868 0.057 0.000 1.328 34 T HN -0.066 nan 8.240 nan 0.000 0.509 35 S N 0.102 115.832 115.700 0.051 0.000 2.383 35 S HA -0.030 4.431 4.470 -0.014 0.000 0.227 35 S C 1.669 176.299 174.600 0.050 0.000 1.026 35 S CA 1.785 60.016 58.200 0.052 0.000 0.981 35 S CB -0.813 62.410 63.200 0.039 0.000 0.818 35 S HN 0.824 nan 8.310 nan 0.000 0.472 36 E N 0.994 121.220 120.200 0.042 0.000 2.051 36 E HA -0.039 4.303 4.350 -0.014 0.000 0.192 36 E C 2.021 178.641 176.600 0.033 0.000 0.991 36 E CA 1.226 57.647 56.400 0.035 0.000 0.799 36 E CB -0.326 29.393 29.700 0.032 0.000 0.748 36 E HN 0.627 nan 8.360 nan 0.000 0.449 37 M N 0.316 119.940 119.600 0.040 0.000 2.149 37 M HA -0.199 4.272 4.480 -0.014 0.000 0.261 37 M C 2.357 178.641 176.300 -0.027 0.000 1.064 37 M CA 1.393 56.706 55.300 0.022 0.000 1.102 37 M CB -0.156 32.487 32.600 0.072 0.000 1.369 37 M HN 0.153 nan 8.290 nan 0.000 0.408 38 E N 0.342 120.558 120.200 0.026 0.000 2.047 38 E HA -0.248 4.094 4.350 -0.014 0.000 0.191 38 E C 2.276 178.960 176.600 0.139 0.000 0.987 38 E CA 1.792 58.236 56.400 0.074 0.000 0.799 38 E CB 0.039 29.842 29.700 0.172 0.000 0.752 38 E HN 0.584 nan 8.360 nan 0.000 0.449 39 Q N 0.132 120.000 119.800 0.114 0.000 2.084 39 Q HA -0.175 4.157 4.340 -0.014 0.000 0.202 39 Q C 2.201 178.229 176.000 0.046 0.000 0.978 39 Q CA 2.163 58.033 55.803 0.111 0.000 0.844 39 Q CB -1.506 27.267 28.738 0.059 0.000 0.898 39 Q HN 0.371 nan 8.270 nan 0.000 0.426 40 T N 1.042 115.589 114.554 -0.012 0.000 2.684 40 T HA -0.139 4.202 4.350 -0.014 0.000 0.267 40 T C 1.968 176.584 174.700 -0.141 0.000 1.036 40 T CA 1.518 63.583 62.100 -0.058 0.000 1.148 40 T CB -0.444 68.392 68.868 -0.052 0.000 0.863 40 T HN 0.485 nan 8.240 nan 0.000 0.436 41 L N 0.007 121.080 121.223 -0.249 0.000 1.989 41 L HA -0.041 4.290 4.340 -0.014 0.000 0.211 41 L C 2.088 178.602 176.870 -0.593 0.000 1.071 41 L CA 1.746 56.283 54.840 -0.504 0.000 0.749 41 L CB -1.007 40.622 42.059 -0.717 0.000 0.890 41 L HN 0.396 nan 8.230 nan 0.000 0.431 42 W N -0.076 121.102 121.300 -0.204 0.000 2.374 42 W HA -0.162 4.487 4.660 -0.018 0.000 0.288 42 W C 2.449 178.868 176.519 -0.167 0.000 1.218 42 W CA 0.882 58.113 57.345 -0.190 0.000 1.245 42 W CB -0.604 28.778 29.460 -0.129 0.000 1.126 42 W HN 0.263 nan 8.180 nan 0.000 0.545 43 N N -0.024 118.687 118.700 0.018 0.000 2.106 43 N HA -0.142 4.589 4.740 -0.014 0.000 0.188 43 N C 1.741 177.199 175.510 -0.087 0.000 1.029 43 N CA 1.886 54.923 53.050 -0.023 0.000 0.848 43 N CB -1.001 37.465 38.487 -0.034 0.000 1.007 43 N HN -0.040 nan 8.380 nan 0.000 0.423 44 S N 1.022 116.636 115.700 -0.145 0.000 2.383 44 S HA -0.007 4.454 4.470 -0.014 0.000 0.229 44 S C 2.082 176.571 174.600 -0.186 0.000 1.030 44 S CA 0.653 58.763 58.200 -0.150 0.000 1.002 44 S CB -0.199 62.931 63.200 -0.116 0.000 0.829 44 S HN 0.287 nan 8.310 nan 0.000 0.467 45 I N 1.627 122.001 120.570 -0.327 0.000 2.252 45 I HA -0.186 3.975 4.170 -0.014 0.000 0.245 45 I C 1.998 178.062 176.117 -0.088 0.000 1.102 45 I CA 1.107 62.212 61.300 -0.326 0.000 1.385 45 I CB -0.443 37.265 38.000 -0.487 0.000 1.064 45 I HN 0.176 nan 8.210 nan 0.000 0.414 46 D N 0.591 120.968 120.400 -0.037 0.000 2.084 46 D HA -0.199 4.433 4.640 -0.014 0.000 0.194 46 D C 2.182 178.479 176.300 -0.005 0.000 0.990 46 D CA 1.181 55.184 54.000 0.006 0.000 0.826 46 D CB -0.317 40.491 40.800 0.014 0.000 0.971 46 D HN 0.210 nan 8.370 nan 0.000 0.453 47 R N 0.381 120.856 120.500 -0.042 0.000 2.073 47 R HA -0.047 4.284 4.340 -0.014 0.000 0.234 47 R C 2.365 178.683 176.300 0.030 0.000 1.134 47 R CA 0.903 56.973 56.100 -0.050 0.000 0.952 47 R CB -0.286 29.928 30.300 -0.144 0.000 0.850 47 R HN 0.165 nan 8.270 nan 0.000 0.433 48 L N 0.783 121.984 121.223 -0.036 0.000 2.291 48 L HA -0.072 4.259 4.340 -0.014 0.000 0.214 48 L C 2.496 179.395 176.870 0.048 0.000 1.120 48 L CA 1.056 55.832 54.840 -0.107 0.000 0.799 48 L CB -0.303 41.482 42.059 -0.457 0.000 0.925 48 L HN 0.372 nan 8.230 nan 0.000 0.446 49 S N -0.573 115.175 115.700 0.079 0.000 2.399 49 S HA -0.181 4.280 4.470 -0.014 0.000 0.231 49 S C 2.147 176.818 174.600 0.119 0.000 1.022 49 S CA 1.141 59.415 58.200 0.122 0.000 0.983 49 S CB -0.567 62.690 63.200 0.094 0.000 0.803 49 S HN 0.537 nan 8.310 nan 0.000 0.480 50 S N 2.100 117.866 115.700 0.109 0.000 2.469 50 S HA 0.100 4.561 4.470 -0.014 0.000 0.238 50 S C 1.616 176.276 174.600 0.099 0.000 0.998 50 S CA 0.779 59.043 58.200 0.106 0.000 0.957 50 S CB -0.885 62.388 63.200 0.121 0.000 0.764 50 S HN 0.588 nan 8.310 nan 0.000 0.514 51 L N 0.410 121.698 121.223 0.109 0.000 2.599 51 L HA 0.234 4.565 4.340 -0.014 0.000 0.230 51 L C 1.493 178.423 176.870 0.099 0.000 1.141 51 L CA 0.392 55.278 54.840 0.077 0.000 0.877 51 L CB -1.351 40.756 42.059 0.080 0.000 1.009 51 L HN 0.517 nan 8.230 nan 0.000 0.447 52 K N 0.166 120.636 120.400 0.117 0.000 3.419 52 K HA -0.167 4.144 4.320 -0.014 0.000 0.272 52 K C -2.079 174.577 176.600 0.094 0.000 0.973 52 K CA 0.787 57.135 56.287 0.102 0.000 0.749 52 K CB -3.066 29.476 32.500 0.070 0.000 1.403 52 K HN 0.398 nan 8.250 nan 0.000 0.456 53 P HA 0.158 nan 4.420 nan 0.000 0.269 53 P C 0.650 177.961 177.300 0.019 0.000 1.215 53 P CA -0.176 62.926 63.100 0.003 0.000 0.780 53 P CB 1.244 32.942 31.700 -0.003 0.000 0.898 54 K N 1.853 122.233 120.400 -0.032 0.000 2.103 54 K HA -0.068 4.243 4.320 -0.014 0.000 0.207 54 K C 0.593 177.358 176.600 0.275 0.000 1.048 54 K CA 1.491 57.843 56.287 0.109 0.000 0.930 54 K CB -0.433 32.147 32.500 0.134 0.000 0.716 54 K HN 0.663 nan 8.250 nan 0.000 0.444 55 F N -3.806 116.193 119.950 0.082 0.000 2.799 55 F HA 0.415 4.935 4.527 -0.013 0.000 0.316 55 F C -1.396 174.484 175.800 0.134 0.000 1.155 55 F CA -1.635 56.442 58.000 0.129 0.000 0.916 55 F CB 0.814 39.925 39.000 0.185 0.000 1.294 55 F HN -0.232 nan 8.300 nan 0.000 0.447 56 V N 0.087 120.224 119.914 0.373 0.000 2.864 56 V HA 0.970 5.081 4.120 -0.014 0.000 0.314 56 V C -0.574 175.785 176.094 0.442 0.000 1.073 56 V CA -0.278 62.213 62.300 0.317 0.000 0.956 56 V CB 1.041 33.132 31.823 0.446 0.000 1.023 56 V HN 1.529 nan 8.190 nan 0.000 0.435 57 S N 1.552 117.477 115.700 0.376 0.000 2.599 57 S HA 0.914 5.376 4.470 -0.014 0.000 0.287 57 S C -1.015 173.714 174.600 0.214 0.000 1.105 57 S CA -0.738 57.679 58.200 0.361 0.000 0.899 57 S CB 1.879 65.433 63.200 0.590 0.000 1.100 57 S HN 1.246 nan 8.310 nan 0.000 0.482 58 V N 1.718 121.672 119.914 0.067 0.000 2.588 58 V HA 0.481 4.592 4.120 -0.014 0.000 0.304 58 V C 0.497 176.382 176.094 -0.349 0.000 1.042 58 V CA -0.636 61.640 62.300 -0.040 0.000 0.877 58 V CB 1.778 33.635 31.823 0.058 0.000 0.996 58 V HN 1.067 nan 8.190 nan 0.000 0.425 59 T N 3.358 117.711 114.554 -0.334 0.000 2.903 59 T HA 0.162 4.504 4.350 -0.014 0.000 0.314 59 T C -0.923 173.808 174.700 0.051 0.000 1.078 59 T CA 0.739 62.663 62.100 -0.293 0.000 1.114 59 T CB -0.003 68.851 68.868 -0.024 0.000 0.987 59 T HN 0.541 nan 8.240 nan 0.000 0.548 60 Y N 1.464 121.769 120.300 0.009 0.000 2.338 60 Y HA 0.542 5.083 4.550 -0.015 0.000 0.328 60 Y C 0.444 176.382 175.900 0.063 0.000 0.965 60 Y CA -0.742 57.396 58.100 0.064 0.000 1.208 60 Y CB 0.673 39.196 38.460 0.106 0.000 1.132 60 Y HN 0.755 nan 8.280 nan 0.000 0.469 61 G N 1.941 110.632 108.800 -0.182 0.000 2.535 61 G HA2 0.441 4.392 3.960 -0.014 0.000 0.282 61 G HA3 0.441 4.392 3.960 -0.014 0.000 0.282 61 G C 0.356 175.128 174.900 -0.213 0.000 1.350 61 G CA -0.127 44.888 45.100 -0.142 0.000 1.039 61 G HN 0.815 nan 8.290 nan 0.000 0.509 62 A N -0.667 122.086 122.820 -0.112 0.000 1.973 62 A HA 0.203 4.515 4.320 -0.014 0.000 0.210 62 A C 1.268 178.803 177.584 -0.081 0.000 1.200 62 A CA 0.836 52.828 52.037 -0.076 0.000 0.707 62 A CB -0.603 18.382 19.000 -0.024 0.000 0.862 62 A HN 0.798 nan 8.150 nan 0.000 0.461 63 N N -0.717 117.938 118.700 -0.075 0.000 2.525 63 N HA 0.182 4.914 4.740 -0.014 0.000 0.271 63 N C 0.622 176.093 175.510 -0.065 0.000 1.194 63 N CA 0.573 53.592 53.050 -0.052 0.000 0.964 63 N CB 0.978 39.447 38.487 -0.031 0.000 1.126 63 N HN -0.023 nan 8.380 nan 0.000 0.452 64 S N 1.794 117.473 115.700 -0.035 0.000 2.389 64 S HA -0.184 4.277 4.470 -0.014 0.000 0.231 64 S C 1.739 176.330 174.600 -0.014 0.000 1.052 64 S CA 1.945 60.133 58.200 -0.021 0.000 1.053 64 S CB -1.199 61.999 63.200 -0.004 0.000 0.886 64 S HN 0.806 nan 8.310 nan 0.000 0.456 65 G N 0.484 109.279 108.800 -0.009 0.000 2.421 65 G HA2 -0.193 3.758 3.960 -0.014 0.000 0.216 65 G HA3 -0.193 3.758 3.960 -0.014 0.000 0.216 65 G C 1.283 176.189 174.900 0.010 0.000 1.171 65 G CA 0.948 46.053 45.100 0.008 0.000 0.775 65 G HN 0.634 nan 8.290 nan 0.000 0.543 66 E N 0.274 120.463 120.200 -0.019 0.000 2.033 66 E HA -0.158 4.183 4.350 -0.014 0.000 0.199 66 E C 2.752 179.322 176.600 -0.050 0.000 1.011 66 E CA 0.937 57.319 56.400 -0.029 0.000 0.815 66 E CB -0.175 29.481 29.700 -0.074 0.000 0.755 66 E HN 0.328 nan 8.360 nan 0.000 0.451 67 R N 0.602 121.008 120.500 -0.156 0.000 2.139 67 R HA -0.195 4.136 4.340 -0.014 0.000 0.243 67 R C 2.082 178.509 176.300 0.212 0.000 1.145 67 R CA 1.598 57.587 56.100 -0.185 0.000 0.976 67 R CB -0.280 29.859 30.300 -0.269 0.000 0.866 67 R HN 0.200 nan 8.270 nan 0.000 0.449 68 D N 0.082 120.575 120.400 0.155 0.000 2.123 68 D HA -0.118 4.513 4.640 -0.014 0.000 0.200 68 D C 2.385 178.822 176.300 0.229 0.000 0.976 68 D CA 1.811 55.928 54.000 0.194 0.000 0.831 68 D CB 0.097 40.943 40.800 0.076 0.000 0.974 68 D HN 0.192 nan 8.370 nan 0.000 0.469 69 R N -0.010 120.584 120.500 0.156 0.000 2.105 69 R HA -0.101 4.230 4.340 -0.014 0.000 0.239 69 R C 2.424 178.833 176.300 0.183 0.000 1.135 69 R CA 2.075 58.266 56.100 0.153 0.000 0.967 69 R CB -1.971 28.396 30.300 0.111 0.000 0.861 69 R HN 0.319 nan 8.270 nan 0.000 0.442 70 T N 0.131 114.796 114.554 0.184 0.000 2.635 70 T HA -0.194 4.147 4.350 -0.014 0.000 0.267 70 T C 1.844 176.666 174.700 0.203 0.000 1.040 70 T CA 1.853 64.058 62.100 0.176 0.000 1.156 70 T CB -0.483 68.519 68.868 0.224 0.000 0.863 70 T HN 0.805 nan 8.240 nan 0.000 0.430 71 H N 1.333 120.561 119.070 0.265 0.000 2.319 71 H HA -0.082 4.465 4.556 -0.015 0.000 0.297 71 H C 2.732 178.190 175.328 0.216 0.000 1.097 71 H CA 1.952 58.165 56.048 0.274 0.000 1.285 71 H CB -0.359 29.517 29.762 0.191 0.000 1.368 71 H HN 0.434 nan 8.280 nan 0.000 0.495 72 S N 0.180 116.064 115.700 0.308 0.000 2.383 72 S HA -0.130 4.332 4.470 -0.014 0.000 0.227 72 S C 2.178 176.935 174.600 0.261 0.000 1.026 72 S CA 1.314 59.654 58.200 0.234 0.000 0.981 72 S CB -0.496 62.815 63.200 0.184 0.000 0.818 72 S HN 0.343 nan 8.310 nan 0.000 0.472 73 I N 1.413 122.144 120.570 0.268 0.000 2.315 73 I HA -0.114 4.047 4.170 -0.014 0.000 0.248 73 I C 2.251 178.522 176.117 0.257 0.000 1.117 73 I CA 0.889 62.368 61.300 0.298 0.000 1.404 73 I CB -0.381 37.682 38.000 0.106 0.000 1.071 73 I HN 0.249 nan 8.210 nan 0.000 0.419 74 I N 1.056 121.748 120.570 0.204 0.000 2.286 74 I HA -0.288 3.873 4.170 -0.014 0.000 0.248 74 I C 2.532 178.768 176.117 0.197 0.000 1.115 74 I CA 1.605 63.012 61.300 0.179 0.000 1.392 74 I CB -1.031 37.065 38.000 0.159 0.000 1.065 74 I HN 0.318 nan 8.210 nan 0.000 0.418 75 K N 0.988 121.517 120.400 0.215 0.000 2.025 75 K HA -0.125 4.186 4.320 -0.014 0.000 0.207 75 K C 2.181 178.877 176.600 0.159 0.000 1.049 75 K CA 1.546 57.939 56.287 0.177 0.000 0.933 75 K CB -0.385 32.213 32.500 0.163 0.000 0.714 75 K HN 0.294 nan 8.250 nan 0.000 0.438 76 G N 1.512 110.435 108.800 0.205 0.000 2.440 76 G HA2 -0.249 3.703 3.960 -0.014 0.000 0.218 76 G HA3 -0.249 3.703 3.960 -0.014 0.000 0.218 76 G C 1.513 176.562 174.900 0.247 0.000 1.154 76 G CA 1.092 46.294 45.100 0.171 0.000 0.767 76 G HN 0.284 nan 8.290 nan 0.000 0.552 77 I N 1.362 122.132 120.570 0.333 0.000 2.142 77 I HA -0.096 4.065 4.170 -0.014 0.000 0.240 77 I C 3.430 179.648 176.117 0.168 0.000 1.078 77 I CA 1.770 63.222 61.300 0.254 0.000 1.343 77 I CB -0.324 37.783 38.000 0.179 0.000 1.046 77 I HN 0.304 nan 8.210 nan 0.000 0.405 78 K N 0.378 120.866 120.400 0.146 0.000 2.032 78 K HA -0.244 4.067 4.320 -0.014 0.000 0.209 78 K C 1.687 178.339 176.600 0.086 0.000 1.048 78 K CA 2.217 58.571 56.287 0.112 0.000 0.927 78 K CB -1.144 31.419 32.500 0.106 0.000 0.712 78 K HN 0.372 nan 8.250 nan 0.000 0.441 79 D N -0.423 120.023 120.400 0.076 0.000 2.075 79 D HA -0.111 4.521 4.640 -0.014 0.000 0.196 79 D C 2.115 178.436 176.300 0.036 0.000 0.985 79 D CA 1.293 55.320 54.000 0.044 0.000 0.834 79 D CB -0.383 40.430 40.800 0.023 0.000 0.987 79 D HN 0.449 nan 8.370 nan 0.000 0.452 80 R N 0.149 120.669 120.500 0.033 0.000 2.127 80 R HA -0.139 4.193 4.340 -0.014 0.000 0.238 80 R C 1.890 178.222 176.300 0.053 0.000 1.134 80 R CA 2.054 58.168 56.100 0.023 0.000 0.975 80 R CB 0.018 30.321 30.300 0.006 0.000 0.865 80 R HN 0.367 nan 8.270 nan 0.000 0.447 81 T N -5.946 108.657 114.554 0.081 0.000 2.964 81 T HA 0.235 4.577 4.350 -0.014 0.000 0.249 81 T C 1.217 175.964 174.700 0.078 0.000 1.000 81 T CA 0.491 62.640 62.100 0.083 0.000 0.992 81 T CB 0.882 69.814 68.868 0.106 0.000 1.087 81 T HN 0.322 nan 8.240 nan 0.000 0.489 82 G N 1.759 110.606 108.800 0.079 0.000 2.148 82 G HA2 -0.201 3.751 3.960 -0.014 0.000 0.254 82 G HA3 -0.201 3.751 3.960 -0.014 0.000 0.254 82 G C -0.051 174.900 174.900 0.086 0.000 0.981 82 G CA 0.394 45.537 45.100 0.071 0.000 0.670 82 G HN 0.660 nan 8.290 nan 0.000 0.528 83 L N 0.149 121.438 121.223 0.109 0.000 2.421 83 L HA 0.408 4.739 4.340 -0.014 0.000 0.263 83 L C 0.950 177.906 176.870 0.144 0.000 1.122 83 L CA -0.772 54.148 54.840 0.133 0.000 0.804 83 L CB 0.781 42.937 42.059 0.161 0.000 1.150 83 L HN 0.057 nan 8.230 nan 0.000 0.457 84 E N 1.942 122.243 120.200 0.168 0.000 2.166 84 E HA 0.246 4.588 4.350 -0.014 0.000 0.279 84 E C -0.836 175.898 176.600 0.224 0.000 1.095 84 E CA -0.259 56.249 56.400 0.180 0.000 0.888 84 E CB 1.172 30.997 29.700 0.209 0.000 1.041 84 E HN 0.559 nan 8.360 nan 0.000 0.414 85 A N 3.418 126.336 122.820 0.164 0.000 2.292 85 A HA 0.673 4.984 4.320 -0.014 0.000 0.319 85 A C -0.587 177.027 177.584 0.050 0.000 1.206 85 A CA -0.371 51.759 52.037 0.155 0.000 0.835 85 A CB 1.282 20.365 19.000 0.138 0.000 1.164 85 A HN 0.539 nan 8.150 nan 0.000 0.505 86 A N 4.790 127.617 122.820 0.012 0.000 2.310 86 A HA 0.791 5.102 4.320 -0.014 0.000 0.304 86 A C -2.844 174.671 177.584 -0.116 0.000 1.231 86 A CA -1.652 50.244 52.037 -0.234 0.000 0.799 86 A CB 0.926 19.474 19.000 -0.754 0.000 1.162 86 A HN 0.597 nan 8.150 nan 0.000 0.486 87 P HA 0.279 nan 4.420 nan 0.000 0.279 87 P C -0.751 176.531 177.300 -0.029 0.000 1.252 87 P CA -0.112 62.911 63.100 -0.129 0.000 0.811 87 P CB 0.819 32.294 31.700 -0.375 0.000 1.035 88 H N 0.298 119.297 119.070 -0.119 0.000 2.482 88 H HA 0.539 5.087 4.556 -0.014 0.000 0.344 88 H C -0.529 174.621 175.328 -0.296 0.000 1.151 88 H CA -0.750 55.228 56.048 -0.116 0.000 1.300 88 H CB 1.470 31.258 29.762 0.044 0.000 1.494 88 H HN 0.250 nan 8.280 nan 0.000 0.542 89 L N 1.760 122.841 121.223 -0.237 0.000 2.493 89 L HA 0.258 4.590 4.340 -0.014 0.000 0.265 89 L C -0.334 176.386 176.870 -0.251 0.000 0.954 89 L CA -0.341 54.181 54.840 -0.529 0.000 0.844 89 L CB 2.125 43.950 42.059 -0.391 0.000 1.302 89 L HN 0.839 nan 8.230 nan 0.000 0.405 90 T N -0.333 114.114 114.554 -0.178 0.000 2.927 90 T HA 0.405 4.746 4.350 -0.014 0.000 0.286 90 T C 0.787 175.503 174.700 0.027 0.000 1.040 90 T CA -0.342 61.773 62.100 0.025 0.000 1.010 90 T CB 1.219 70.193 68.868 0.177 0.000 1.177 90 T HN 0.649 nan 8.240 nan 0.000 0.546 91 C N 0.150 119.466 119.300 0.027 0.000 2.551 91 C HA 0.341 4.792 4.460 -0.014 0.000 0.277 91 C C 1.092 176.101 174.990 0.032 0.000 1.349 91 C CA -0.532 58.493 59.018 0.011 0.000 1.750 91 C CB -0.999 26.722 27.740 -0.031 0.000 2.058 91 C HN 0.674 nan 8.230 nan 0.000 0.518 92 I N 3.067 123.668 120.570 0.052 0.000 2.906 92 I HA -0.014 4.147 4.170 -0.014 0.000 0.302 92 I C 0.231 176.390 176.117 0.071 0.000 1.220 92 I CA 1.188 62.519 61.300 0.051 0.000 1.441 92 I CB -0.784 37.254 38.000 0.064 0.000 1.336 92 I HN 0.446 nan 8.210 nan 0.000 0.565 93 D N 3.635 124.060 120.400 0.040 0.000 2.697 93 D HA -0.137 4.494 4.640 -0.014 0.000 0.235 93 D C -0.057 176.277 176.300 0.058 0.000 1.167 93 D CA 1.211 55.236 54.000 0.041 0.000 0.656 93 D CB -0.724 40.100 40.800 0.040 0.000 1.025 93 D HN 0.808 nan 8.370 nan 0.000 0.419 94 A N -0.172 122.676 122.820 0.047 0.000 2.577 94 A HA 0.661 4.972 4.320 -0.014 0.000 0.297 94 A C 0.230 177.832 177.584 0.029 0.000 1.060 94 A CA -0.242 51.825 52.037 0.051 0.000 0.697 94 A CB 1.447 20.494 19.000 0.077 0.000 1.281 94 A HN 0.202 nan 8.150 nan 0.000 0.402 95 T N 0.168 114.738 114.554 0.026 0.000 2.922 95 T HA 0.568 4.909 4.350 -0.014 0.000 0.285 95 T C -1.921 172.790 174.700 0.017 0.000 1.005 95 T CA -1.605 60.505 62.100 0.017 0.000 1.061 95 T CB 1.151 70.028 68.868 0.015 0.000 1.007 95 T HN 0.196 nan 8.240 nan 0.000 0.502 96 P HA -0.121 nan 4.420 nan 0.000 0.217 96 P C 1.068 178.379 177.300 0.017 0.000 1.148 96 P CA 1.071 64.178 63.100 0.012 0.000 0.834 96 P CB 0.075 31.780 31.700 0.009 0.000 0.783 97 D N -0.931 119.479 120.400 0.017 0.000 2.183 97 D HA -0.110 4.521 4.640 -0.014 0.000 0.203 97 D C 1.838 178.152 176.300 0.024 0.000 0.969 97 D CA 0.944 54.955 54.000 0.019 0.000 0.842 97 D CB -0.185 40.624 40.800 0.015 0.000 0.957 97 D HN 0.350 nan 8.370 nan 0.000 0.484 98 E N 0.583 120.799 120.200 0.027 0.000 2.072 98 E HA -0.092 4.250 4.350 -0.014 0.000 0.191 98 E C 2.450 179.074 176.600 0.040 0.000 0.985 98 E CA 0.402 56.822 56.400 0.034 0.000 0.801 98 E CB -0.046 29.679 29.700 0.042 0.000 0.750 98 E HN 0.248 nan 8.360 nan 0.000 0.452 99 L N 0.677 121.922 121.223 0.038 0.000 2.012 99 L HA -0.215 4.116 4.340 -0.014 0.000 0.210 99 L C 2.643 179.538 176.870 0.042 0.000 1.073 99 L CA 1.355 56.215 54.840 0.034 0.000 0.748 99 L CB -0.452 41.617 42.059 0.017 0.000 0.891 99 L HN 0.073 nan 8.230 nan 0.000 0.431 100 R N -0.706 119.819 120.500 0.041 0.000 2.081 100 R HA -0.114 4.217 4.340 -0.014 0.000 0.235 100 R C 2.306 178.646 176.300 0.068 0.000 1.131 100 R CA 1.808 57.941 56.100 0.056 0.000 0.960 100 R CB -0.653 29.671 30.300 0.039 0.000 0.856 100 R HN 0.366 nan 8.270 nan 0.000 0.436 101 T N 1.563 116.146 114.554 0.049 0.000 2.708 101 T HA -0.103 4.238 4.350 -0.014 0.000 0.266 101 T C 1.944 176.671 174.700 0.045 0.000 1.037 101 T CA 1.245 63.370 62.100 0.043 0.000 1.146 101 T CB -0.176 68.706 68.868 0.024 0.000 0.865 101 T HN 0.146 nan 8.240 nan 0.000 0.435 102 I N 1.395 121.987 120.570 0.035 0.000 2.208 102 I HA -0.215 3.947 4.170 -0.014 0.000 0.245 102 I C 2.921 179.072 176.117 0.057 0.000 1.097 102 I CA 1.247 62.544 61.300 -0.004 0.000 1.363 102 I CB -0.489 37.534 38.000 0.039 0.000 1.051 102 I HN 0.205 nan 8.210 nan 0.000 0.413 103 A N 0.443 123.362 122.820 0.165 0.000 1.930 103 A HA -0.211 4.100 4.320 -0.014 0.000 0.217 103 A C 2.444 180.315 177.584 0.478 0.000 1.175 103 A CA 1.470 53.698 52.037 0.318 0.000 0.627 103 A CB -0.567 18.557 19.000 0.207 0.000 0.815 103 A HN 0.306 nan 8.150 nan 0.000 0.443 104 R N -0.471 120.200 120.500 0.285 0.000 2.075 104 R HA -0.141 4.190 4.340 -0.014 0.000 0.232 104 R C 1.454 177.924 176.300 0.282 0.000 1.126 104 R CA 1.668 57.917 56.100 0.249 0.000 0.963 104 R CB -0.254 30.121 30.300 0.126 0.000 0.858 104 R HN 0.449 nan 8.270 nan 0.000 0.435 105 D N -0.555 119.956 120.400 0.185 0.000 2.117 105 D HA -0.184 4.447 4.640 -0.014 0.000 0.197 105 D C 1.679 178.115 176.300 0.227 0.000 0.987 105 D CA 1.202 55.281 54.000 0.131 0.000 0.829 105 D CB -0.349 40.448 40.800 -0.004 0.000 0.961 105 D HN 0.203 nan 8.370 nan 0.000 0.460 106 Y N 0.221 120.693 120.300 0.287 0.000 2.097 106 Y HA -0.209 4.332 4.550 -0.015 0.000 0.282 106 Y C 2.382 178.490 175.900 0.346 0.000 1.152 106 Y CA 0.701 58.979 58.100 0.298 0.000 1.136 106 Y CB -0.793 37.835 38.460 0.281 0.000 0.975 106 Y HN 0.208 nan 8.280 nan 0.000 0.498 107 W N 1.369 122.936 121.300 0.445 0.000 2.335 107 W HA -0.249 4.403 4.660 -0.014 0.000 0.311 107 W C 1.492 178.092 176.519 0.135 0.000 1.213 107 W CA 1.994 59.479 57.345 0.232 0.000 1.274 107 W CB -0.529 28.965 29.460 0.056 0.000 1.148 107 W HN 0.141 nan 8.180 nan 0.000 0.498 108 N N 0.698 119.615 118.700 0.363 0.000 2.381 108 N HA -0.152 4.579 4.740 -0.014 0.000 0.182 108 N C 0.955 176.528 175.510 0.105 0.000 1.025 108 N CA 1.087 54.261 53.050 0.206 0.000 0.888 108 N CB -0.813 37.795 38.487 0.201 0.000 0.965 108 N HN 0.230 nan 8.380 nan 0.000 0.438 109 N N -0.015 118.769 118.700 0.141 0.000 2.398 109 N HA 0.051 4.782 4.740 -0.014 0.000 0.188 109 N C 1.159 176.714 175.510 0.074 0.000 1.122 109 N CA 0.642 53.764 53.050 0.120 0.000 0.866 109 N CB 0.609 39.204 38.487 0.181 0.000 0.970 109 N HN 0.350 nan 8.380 nan 0.000 0.462 110 G N 0.614 109.410 108.800 -0.008 0.000 2.213 110 G HA2 -0.240 3.711 3.960 -0.014 0.000 0.236 110 G HA3 -0.240 3.711 3.960 -0.014 0.000 0.236 110 G C 0.125 174.988 174.900 -0.063 0.000 0.991 110 G CA -0.174 44.877 45.100 -0.082 0.000 0.629 110 G HN 0.362 nan 8.290 nan 0.000 0.517 111 I N 1.890 122.493 120.570 0.055 0.000 2.308 111 I HA 0.481 4.643 4.170 -0.014 0.000 0.293 111 I C 0.594 176.792 176.117 0.135 0.000 1.078 111 I CA -0.298 61.047 61.300 0.074 0.000 1.292 111 I CB -0.106 37.940 38.000 0.077 0.000 1.423 111 I HN 0.250 nan 8.210 nan 0.000 0.493 112 R N 5.489 126.031 120.500 0.070 0.000 2.696 112 R HA 0.196 4.527 4.340 -0.014 0.000 0.355 112 R C -0.777 175.772 176.300 0.416 0.000 1.138 112 R CA -0.360 55.859 56.100 0.198 0.000 1.059 112 R CB 0.095 30.195 30.300 -0.333 0.000 1.380 112 R HN 0.575 nan 8.270 nan 0.000 0.578 113 H N 0.486 119.648 119.070 0.153 0.000 2.934 113 H HA 0.429 4.976 4.556 -0.014 0.000 0.340 113 H C -1.347 173.904 175.328 -0.128 0.000 1.008 113 H CA -0.964 55.091 56.048 0.012 0.000 1.317 113 H CB 0.564 30.256 29.762 -0.116 0.000 1.670 113 H HN 0.026 nan 8.280 nan 0.000 0.516 114 I N 4.875 125.437 120.570 -0.013 0.000 2.608 114 I HA 0.281 4.443 4.170 -0.014 0.000 0.295 114 I C -0.382 175.593 176.117 -0.236 0.000 1.049 114 I CA -1.332 59.791 61.300 -0.294 0.000 1.063 114 I CB 2.527 40.266 38.000 -0.436 0.000 1.248 114 I HN 0.292 nan 8.210 nan 0.000 0.424 115 V N 5.101 124.827 119.914 -0.312 0.000 2.320 115 V HA 0.393 4.504 4.120 -0.014 0.000 0.265 115 V C 0.537 176.468 176.094 -0.271 0.000 1.048 115 V CA -0.519 61.584 62.300 -0.328 0.000 0.865 115 V CB 0.892 32.353 31.823 -0.604 0.000 1.043 115 V HN 0.793 nan 8.190 nan 0.000 0.474 116 A N 7.231 129.939 122.820 -0.186 0.000 2.309 116 A HA 0.828 5.139 4.320 -0.014 0.000 0.290 116 A C -0.572 176.956 177.584 -0.093 0.000 1.206 116 A CA -0.172 51.782 52.037 -0.138 0.000 0.850 116 A CB 0.122 19.058 19.000 -0.107 0.000 1.118 116 A HN 0.778 nan 8.150 nan 0.000 0.523 117 L N 1.822 123.006 121.223 -0.064 0.000 2.350 117 L HA 0.553 4.884 4.340 -0.014 0.000 0.260 117 L C 1.538 178.417 176.870 0.015 0.000 1.015 117 L CA -0.897 53.939 54.840 -0.006 0.000 0.821 117 L CB 1.476 43.549 42.059 0.023 0.000 1.370 117 L HN 0.826 nan 8.230 nan 0.000 0.416 118 R N 1.514 122.036 120.500 0.035 0.000 2.062 118 R HA 0.167 4.498 4.340 -0.014 0.000 0.229 118 R C 0.267 176.585 176.300 0.032 0.000 1.128 118 R CA 1.217 57.327 56.100 0.017 0.000 0.960 118 R CB 0.119 30.427 30.300 0.013 0.000 0.855 118 R HN 0.971 nan 8.270 nan 0.000 0.432 119 G N 1.197 110.036 108.800 0.065 0.000 2.640 119 G HA2 -0.140 3.811 3.960 -0.014 0.000 0.686 119 G HA3 -0.140 3.811 3.960 -0.014 0.000 0.686 119 G C -1.551 173.394 174.900 0.075 0.000 1.229 119 G CA -0.420 44.732 45.100 0.086 0.000 0.796 119 G HN 0.253 nan 8.290 nan 0.000 0.654 120 D N 0.755 121.201 120.400 0.076 0.000 2.382 120 D HA 0.193 4.824 4.640 -0.014 0.000 0.259 120 D C 1.110 177.432 176.300 0.037 0.000 1.224 120 D CA 0.399 54.433 54.000 0.057 0.000 0.894 120 D CB 0.918 41.739 40.800 0.034 0.000 1.127 120 D HN 0.394 nan 8.370 nan 0.000 0.487 121 L N 5.754 126.997 121.223 0.033 0.000 2.418 121 L HA 0.144 4.475 4.340 -0.014 0.000 0.274 121 L C -1.418 175.458 176.870 0.010 0.000 1.135 121 L CA -1.318 53.532 54.840 0.016 0.000 0.870 121 L CB 0.274 42.342 42.059 0.015 0.000 1.154 121 L HN 0.178 nan 8.230 nan 0.000 0.462 122 P HA 0.192 nan 4.420 nan 0.000 0.275 122 P C -2.396 174.904 177.300 -0.000 0.000 1.228 122 P CA -1.343 61.758 63.100 0.001 0.000 0.786 122 P CB 0.338 32.038 31.700 0.000 0.000 0.927 123 P HA 0.155 nan 4.420 nan 0.000 0.232 123 P C 0.291 177.590 177.300 -0.002 0.000 1.738 123 P CA 0.225 63.324 63.100 -0.001 0.000 0.948 123 P CB -0.261 31.438 31.700 -0.002 0.000 1.943 124 G N -0.098 108.701 108.800 -0.002 0.000 3.257 124 G HA2 0.386 4.337 3.960 -0.014 0.000 0.205 124 G HA3 0.386 4.337 3.960 -0.014 0.000 0.205 124 G C -1.018 173.880 174.900 -0.002 0.000 1.234 124 G CA -0.431 44.668 45.100 -0.002 0.000 0.918 124 G HN 0.074 nan 8.290 nan 0.000 0.602 125 S N 0.114 115.812 115.700 -0.003 0.000 2.567 125 S HA 0.625 5.086 4.470 -0.014 0.000 0.262 125 S C -0.051 174.545 174.600 -0.006 0.000 1.237 125 S CA -0.103 58.095 58.200 -0.003 0.000 1.093 125 S CB 0.626 63.825 63.200 -0.002 0.000 1.095 125 S HN 1.252 nan 8.310 nan 0.000 0.489 126 G N 1.371 110.165 108.800 -0.008 0.000 1.980 126 G HA2 0.500 4.452 3.960 -0.014 0.000 0.298 126 G HA3 0.500 4.452 3.960 -0.014 0.000 0.298 126 G C -0.569 174.318 174.900 -0.022 0.000 1.505 126 G CA -0.788 44.303 45.100 -0.015 0.000 1.158 126 G HN 0.676 nan 8.290 nan 0.000 0.557 127 K N 3.225 123.612 120.400 -0.022 0.000 2.350 127 K HA 0.727 5.038 4.320 -0.014 0.000 0.279 127 K C -1.600 174.965 176.600 -0.059 0.000 1.027 127 K CA -1.227 55.044 56.287 -0.026 0.000 0.969 127 K CB -0.078 32.415 32.500 -0.011 0.000 0.954 127 K HN 0.555 nan 8.250 nan 0.000 0.474 128 P HA 0.325 nan 4.420 nan 0.000 0.276 128 P C 0.142 177.286 177.300 -0.259 0.000 1.264 128 P CA 0.337 63.305 63.100 -0.220 0.000 0.769 128 P CB 1.272 32.808 31.700 -0.274 0.000 0.840 129 E N 3.086 123.137 120.200 -0.248 0.000 2.453 129 E HA 0.146 4.487 4.350 -0.014 0.000 0.211 129 E C 0.682 177.170 176.600 -0.186 0.000 0.897 129 E CA 0.095 56.413 56.400 -0.137 0.000 1.063 129 E CB 0.355 30.025 29.700 -0.049 0.000 1.080 129 E HN 0.573 nan 8.360 nan 0.000 0.512 130 M N 0.527 119.946 119.600 -0.301 0.000 2.300 130 M HA 0.656 5.127 4.480 -0.014 0.000 0.348 130 M C -1.468 174.571 176.300 -0.434 0.000 1.151 130 M CA -0.740 54.435 55.300 -0.208 0.000 1.046 130 M CB 1.191 33.723 32.600 -0.113 0.000 1.647 130 M HN 0.262 nan 8.290 nan 0.000 0.451 131 Y N 1.189 121.478 120.300 -0.018 0.000 2.650 131 Y HA 0.580 5.121 4.550 -0.015 0.000 0.331 131 Y C 1.011 176.896 175.900 -0.025 0.000 1.082 131 Y CA -0.262 57.821 58.100 -0.029 0.000 1.171 131 Y CB 1.255 39.693 38.460 -0.038 0.000 1.326 131 Y HN 0.792 nan 8.280 nan 0.000 0.513 132 A N 0.022 122.932 122.820 0.150 0.000 1.908 132 A HA -0.219 4.092 4.320 -0.014 0.000 0.218 132 A C 2.159 179.774 177.584 0.052 0.000 1.181 132 A CA 2.499 54.577 52.037 0.067 0.000 0.627 132 A CB -1.385 17.648 19.000 0.056 0.000 0.818 132 A HN 0.782 nan 8.150 nan 0.000 0.445 133 S N 0.287 116.027 115.700 0.067 0.000 2.400 133 S HA -0.211 4.250 4.470 -0.014 0.000 0.232 133 S C 1.385 176.007 174.600 0.037 0.000 1.025 133 S CA 1.459 59.682 58.200 0.038 0.000 0.993 133 S CB -0.557 62.659 63.200 0.027 0.000 0.808 133 S HN 0.581 nan 8.310 nan 0.000 0.478 134 D N 1.404 121.838 120.400 0.057 0.000 2.144 134 D HA -0.013 4.618 4.640 -0.014 0.000 0.200 134 D C 1.899 178.210 176.300 0.019 0.000 0.978 134 D CA 0.852 54.877 54.000 0.041 0.000 0.833 134 D CB -0.400 40.431 40.800 0.051 0.000 0.961 134 D HN 0.372 nan 8.370 nan 0.000 0.470 135 L N 0.910 122.139 121.223 0.011 0.000 2.056 135 L HA -0.114 4.217 4.340 -0.014 0.000 0.207 135 L C 2.228 179.089 176.870 -0.015 0.000 1.078 135 L CA 1.211 56.045 54.840 -0.010 0.000 0.749 135 L CB -0.467 41.577 42.059 -0.025 0.000 0.901 135 L HN -0.165 nan 8.230 nan 0.000 0.433 136 V N -0.657 119.253 119.914 -0.008 0.000 2.295 136 V HA -0.309 3.802 4.120 -0.014 0.000 0.246 136 V C 2.474 178.574 176.094 0.011 0.000 1.049 136 V CA 2.258 64.555 62.300 -0.005 0.000 1.024 136 V CB -1.262 30.561 31.823 -0.001 0.000 0.648 136 V HN 0.528 nan 8.190 nan 0.000 0.447 137 T N 0.442 115.003 114.554 0.012 0.000 2.684 137 T HA -0.219 4.122 4.350 -0.014 0.000 0.267 137 T C 1.923 176.633 174.700 0.018 0.000 1.036 137 T CA 2.032 64.141 62.100 0.014 0.000 1.148 137 T CB -0.372 68.504 68.868 0.012 0.000 0.863 137 T HN 0.414 nan 8.240 nan 0.000 0.436 138 L N 0.493 121.725 121.223 0.015 0.000 2.042 138 L HA -0.059 4.273 4.340 -0.014 0.000 0.210 138 L C 2.247 179.139 176.870 0.037 0.000 1.076 138 L CA 1.456 56.308 54.840 0.019 0.000 0.749 138 L CB -0.314 41.752 42.059 0.011 0.000 0.893 138 L HN 0.263 nan 8.230 nan 0.000 0.432 139 L N -0.398 120.846 121.223 0.036 0.000 2.141 139 L HA -0.177 4.154 4.340 -0.014 0.000 0.209 139 L C 2.635 179.626 176.870 0.202 0.000 1.094 139 L CA 0.788 55.678 54.840 0.084 0.000 0.763 139 L CB -0.564 41.466 42.059 -0.048 0.000 0.908 139 L HN 0.198 nan 8.230 nan 0.000 0.437 140 K N 0.364 120.831 120.400 0.112 0.000 2.148 140 K HA -0.128 4.183 4.320 -0.014 0.000 0.204 140 K C 1.881 178.490 176.600 0.015 0.000 1.050 140 K CA 1.081 57.416 56.287 0.079 0.000 0.942 140 K CB -0.070 32.454 32.500 0.041 0.000 0.724 140 K HN 0.410 nan 8.250 nan 0.000 0.446 141 E N 0.206 120.414 120.200 0.014 0.000 2.204 141 E HA -0.096 4.245 4.350 -0.014 0.000 0.194 141 E C 1.873 178.446 176.600 -0.045 0.000 0.989 141 E CA 0.621 57.011 56.400 -0.017 0.000 0.824 141 E CB 0.178 29.875 29.700 -0.005 0.000 0.756 141 E HN -0.038 nan 8.360 nan 0.000 0.477 142 V N 0.509 120.417 119.914 -0.011 0.000 2.346 142 V HA 0.033 4.144 4.120 -0.014 0.000 0.244 142 V C 0.771 176.688 176.094 -0.295 0.000 1.037 142 V CA 1.208 63.475 62.300 -0.054 0.000 1.029 142 V CB -0.005 31.890 31.823 0.120 0.000 0.663 142 V HN 0.294 nan 8.190 nan 0.000 0.454 143 A N -0.911 121.676 122.820 -0.387 0.000 2.544 143 A HA 0.476 4.788 4.320 -0.014 0.000 0.291 143 A C -1.430 175.753 177.584 -0.669 0.000 1.055 143 A CA -0.387 51.094 52.037 -0.927 0.000 0.651 143 A CB 0.661 18.388 19.000 -2.122 0.000 1.296 143 A HN 0.071 nan 8.150 nan 0.000 0.431 144 D N 0.953 120.974 120.400 -0.632 0.000 2.671 144 D HA 0.421 5.052 4.640 -0.014 0.000 0.228 144 D C -0.511 175.821 176.300 0.053 0.000 1.102 144 D CA 0.515 54.412 54.000 -0.171 0.000 1.044 144 D CB -0.981 39.786 40.800 -0.054 0.000 1.113 144 D HN 0.258 nan 8.370 nan 0.000 0.480 145 F N 0.634 120.675 119.950 0.152 0.000 2.444 145 F HA 0.181 4.700 4.527 -0.014 0.000 0.331 145 F C 1.375 177.234 175.800 0.098 0.000 1.167 145 F CA -0.166 57.979 58.000 0.242 0.000 1.262 145 F CB 0.580 39.684 39.000 0.172 0.000 1.196 145 F HN 0.025 nan 8.300 nan 0.000 0.583 146 D N 2.443 123.015 120.400 0.286 0.000 2.280 146 D HA 0.366 4.997 4.640 -0.014 0.000 0.243 146 D C -0.337 175.996 176.300 0.054 0.000 1.129 146 D CA 0.135 54.132 54.000 -0.005 0.000 0.848 146 D CB 1.007 41.625 40.800 -0.303 0.000 1.107 146 D HN 0.226 nan 8.370 nan 0.000 0.471 147 I N 1.509 122.087 120.570 0.012 0.000 2.433 147 I HA 0.187 4.348 4.170 -0.014 0.000 0.292 147 I C 0.159 176.264 176.117 -0.021 0.000 1.001 147 I CA -0.491 60.825 61.300 0.025 0.000 1.119 147 I CB 1.771 39.781 38.000 0.016 0.000 1.289 147 I HN 0.029 nan 8.210 nan 0.000 0.438 148 S N 5.073 120.772 115.700 -0.001 0.000 2.501 148 S HA 0.748 5.209 4.470 -0.014 0.000 0.301 148 S C -0.353 174.196 174.600 -0.086 0.000 1.096 148 S CA -0.683 57.490 58.200 -0.043 0.000 1.063 148 S CB 2.128 65.311 63.200 -0.029 0.000 1.042 148 S HN 0.458 nan 8.310 nan 0.000 0.494 149 V N -0.417 119.450 119.914 -0.078 0.000 3.102 149 V HA 1.002 5.113 4.120 -0.014 0.000 0.312 149 V C -0.123 175.916 176.094 -0.090 0.000 1.135 149 V CA -1.478 60.778 62.300 -0.073 0.000 1.022 149 V CB 1.217 33.020 31.823 -0.034 0.000 1.056 149 V HN 0.936 nan 8.190 nan 0.000 0.436 150 A N 1.161 123.928 122.820 -0.088 0.000 2.363 150 A HA 0.898 5.210 4.320 -0.014 0.000 0.270 150 A C 0.287 177.705 177.584 -0.277 0.000 1.121 150 A CA 0.175 52.093 52.037 -0.199 0.000 0.800 150 A CB 0.356 19.265 19.000 -0.152 0.000 1.052 150 A HN 2.253 nan 8.150 nan 0.000 0.493 151 A N 1.396 123.942 122.820 -0.457 0.000 2.374 151 A HA 0.749 5.060 4.320 -0.014 0.000 0.317 151 A C -1.476 175.641 177.584 -0.780 0.000 1.094 151 A CA -0.452 51.385 52.037 -0.333 0.000 0.765 151 A CB 0.889 19.877 19.000 -0.020 0.000 1.268 151 A HN 0.820 nan 8.150 nan 0.000 0.438 152 Y N 1.546 121.679 120.300 -0.278 0.000 2.594 152 Y HA 0.355 4.896 4.550 -0.015 0.000 0.338 152 Y C -2.111 173.269 175.900 -0.866 0.000 1.019 152 Y CA -1.833 56.029 58.100 -0.397 0.000 1.306 152 Y CB 1.650 40.023 38.460 -0.146 0.000 1.094 152 Y HN 0.527 nan 8.280 nan 0.000 0.534 153 P HA -0.161 nan 4.420 nan 0.000 0.218 153 P C 0.294 177.368 177.300 -0.377 0.000 1.146 153 P CA 1.612 64.089 63.100 -1.038 0.000 0.813 153 P CB 0.373 31.724 31.700 -0.582 0.000 0.778 154 E N -1.121 118.951 120.200 -0.213 0.000 2.569 154 E HA 0.241 4.582 4.350 -0.014 0.000 0.205 154 E C -0.704 175.871 176.600 -0.042 0.000 1.006 154 E CA -0.324 56.028 56.400 -0.079 0.000 0.985 154 E CB 0.430 30.096 29.700 -0.056 0.000 1.060 154 E HN -0.193 nan 8.360 nan 0.000 0.460 155 V N 1.958 121.860 119.914 -0.019 0.000 3.532 155 V HA -0.250 3.861 4.120 -0.014 0.000 0.505 155 V C 0.128 176.181 176.094 -0.069 0.000 0.682 155 V CA 0.431 62.740 62.300 0.016 0.000 2.056 155 V CB -0.750 31.082 31.823 0.016 0.000 2.484 155 V HN 0.624 nan 8.190 nan 0.000 0.509 156 H N 7.361 126.261 119.070 -0.283 0.000 2.928 156 H HA 0.100 4.647 4.556 -0.014 0.000 0.338 156 H C -1.429 173.737 175.328 -0.270 0.000 1.047 156 H CA -0.571 55.146 56.048 -0.552 0.000 1.435 156 H CB 1.666 30.953 29.762 -0.791 0.000 1.428 156 H HN 0.406 nan 8.280 nan 0.000 0.590 157 P HA -0.171 nan 4.420 nan 0.000 0.217 157 P C 0.638 177.882 177.300 -0.095 0.000 1.151 157 P CA 1.671 64.608 63.100 -0.271 0.000 0.849 157 P CB 0.220 31.717 31.700 -0.339 0.000 0.787 158 E N -0.947 119.281 120.200 0.047 0.000 2.442 158 E HA 0.166 4.507 4.350 -0.014 0.000 0.195 158 E C 0.740 177.386 176.600 0.078 0.000 1.030 158 E CA -0.287 56.181 56.400 0.114 0.000 0.869 158 E CB -0.134 29.683 29.700 0.196 0.000 0.857 158 E HN 0.164 nan 8.360 nan 0.000 0.505 159 A N 2.219 125.082 122.820 0.071 0.000 2.511 159 A HA -0.034 4.277 4.320 -0.014 0.000 0.242 159 A C 1.160 178.744 177.584 -0.000 0.000 1.069 159 A CA -0.025 52.018 52.037 0.010 0.000 0.763 159 A CB 0.238 19.241 19.000 0.006 0.000 1.001 159 A HN 0.236 nan 8.150 nan 0.000 0.498 160 K N 1.022 121.415 120.400 -0.012 0.000 2.432 160 K HA 0.075 4.387 4.320 -0.014 0.000 0.196 160 K C 0.258 176.853 176.600 -0.008 0.000 1.038 160 K CA 1.021 57.302 56.287 -0.010 0.000 0.986 160 K CB -0.214 32.276 32.500 -0.016 0.000 0.782 160 K HN 0.813 nan 8.250 nan 0.000 0.485 161 S N -1.876 113.820 115.700 -0.006 0.000 2.578 161 S HA 0.535 4.996 4.470 -0.014 0.000 0.272 161 S C 0.349 174.955 174.600 0.011 0.000 1.145 161 S CA -0.564 57.636 58.200 0.000 0.000 0.835 161 S CB 1.322 64.519 63.200 -0.005 0.000 1.104 161 S HN 0.021 nan 8.310 nan 0.000 0.458 162 A N 0.911 123.744 122.820 0.022 0.000 2.015 162 A HA -0.029 4.282 4.320 -0.014 0.000 0.219 162 A C 2.067 179.676 177.584 0.042 0.000 1.163 162 A CA 1.392 53.457 52.037 0.047 0.000 0.646 162 A CB -0.763 18.268 19.000 0.052 0.000 0.806 162 A HN 0.769 nan 8.150 nan 0.000 0.448 163 Q N -0.202 119.607 119.800 0.014 0.000 2.083 163 Q HA -0.067 4.264 4.340 -0.014 0.000 0.198 163 Q C 2.401 178.397 176.000 -0.007 0.000 0.969 163 Q CA 1.451 57.253 55.803 -0.002 0.000 0.838 163 Q CB -0.797 27.934 28.738 -0.012 0.000 0.900 163 Q HN 0.616 nan 8.270 nan 0.000 0.436 164 A N 1.840 124.653 122.820 -0.011 0.000 1.883 164 A HA -0.238 4.073 4.320 -0.014 0.000 0.217 164 A C 1.893 179.464 177.584 -0.022 0.000 1.186 164 A CA 1.981 54.000 52.037 -0.029 0.000 0.624 164 A CB -0.752 18.224 19.000 -0.040 0.000 0.822 164 A HN 0.320 nan 8.150 nan 0.000 0.444 165 D N -0.918 119.487 120.400 0.008 0.000 2.117 165 D HA -0.124 4.507 4.640 -0.014 0.000 0.197 165 D C 1.760 178.114 176.300 0.090 0.000 0.987 165 D CA 1.117 55.144 54.000 0.046 0.000 0.829 165 D CB -0.156 40.694 40.800 0.083 0.000 0.961 165 D HN 0.244 nan 8.370 nan 0.000 0.460 166 L N 0.085 121.359 121.223 0.085 0.000 2.056 166 L HA 0.017 4.348 4.340 -0.014 0.000 0.207 166 L C 2.052 178.922 176.870 -0.000 0.000 1.078 166 L CA 1.341 56.213 54.840 0.055 0.000 0.749 166 L CB -0.463 41.591 42.059 -0.008 0.000 0.901 166 L HN 0.136 nan 8.230 nan 0.000 0.433 167 L N -0.432 120.782 121.223 -0.015 0.000 2.201 167 L HA -0.182 4.149 4.340 -0.014 0.000 0.212 167 L C 2.218 179.070 176.870 -0.030 0.000 1.105 167 L CA 1.217 56.038 54.840 -0.032 0.000 0.775 167 L CB -0.591 41.446 42.059 -0.038 0.000 0.913 167 L HN 0.439 nan 8.230 nan 0.000 0.440 168 N N 0.503 119.188 118.700 -0.024 0.000 2.188 168 N HA -0.198 4.533 4.740 -0.014 0.000 0.184 168 N C 1.880 177.389 175.510 -0.000 0.000 1.018 168 N CA 1.111 54.142 53.050 -0.033 0.000 0.858 168 N CB -0.095 38.361 38.487 -0.051 0.000 0.989 168 N HN 0.243 nan 8.380 nan 0.000 0.426 169 L N 0.449 121.692 121.223 0.032 0.000 2.017 169 L HA -0.160 4.171 4.340 -0.014 0.000 0.208 169 L C 2.362 179.234 176.870 0.002 0.000 1.073 169 L CA 1.458 56.323 54.840 0.042 0.000 0.745 169 L CB -0.410 41.697 42.059 0.080 0.000 0.894 169 L HN 0.314 nan 8.230 nan 0.000 0.432 170 K N -0.184 120.205 120.400 -0.018 0.000 2.103 170 K HA -0.267 4.045 4.320 -0.014 0.000 0.207 170 K C 2.262 178.848 176.600 -0.025 0.000 1.048 170 K CA 1.429 57.697 56.287 -0.031 0.000 0.930 170 K CB -0.081 32.394 32.500 -0.042 0.000 0.716 170 K HN 0.197 nan 8.250 nan 0.000 0.444 171 R N 0.803 121.289 120.500 -0.023 0.000 2.073 171 R HA -0.126 4.206 4.340 -0.014 0.000 0.234 171 R C 2.036 178.328 176.300 -0.013 0.000 1.134 171 R CA 1.817 57.904 56.100 -0.022 0.000 0.952 171 R CB 0.041 30.323 30.300 -0.031 0.000 0.850 171 R HN 0.136 nan 8.270 nan 0.000 0.433 172 K N -0.369 120.028 120.400 -0.006 0.000 2.097 172 K HA -0.082 4.229 4.320 -0.014 0.000 0.205 172 K C 1.986 178.582 176.600 -0.007 0.000 1.050 172 K CA 1.351 57.638 56.287 -0.001 0.000 0.938 172 K CB 0.030 32.534 32.500 0.007 0.000 0.718 172 K HN 0.068 nan 8.250 nan 0.000 0.442 173 V N 1.959 121.866 119.914 -0.012 0.000 2.358 173 V HA -0.211 3.901 4.120 -0.014 0.000 0.246 173 V C 1.593 177.677 176.094 -0.017 0.000 1.047 173 V CA 1.779 64.069 62.300 -0.017 0.000 1.035 173 V CB -0.388 31.420 31.823 -0.024 0.000 0.658 173 V HN 0.245 nan 8.190 nan 0.000 0.452 174 D N 0.679 121.069 120.400 -0.017 0.000 2.144 174 D HA -0.114 4.518 4.640 -0.014 0.000 0.199 174 D C 2.186 178.480 176.300 -0.011 0.000 0.984 174 D CA 1.588 55.578 54.000 -0.016 0.000 0.834 174 D CB -0.268 40.522 40.800 -0.018 0.000 0.955 174 D HN 0.438 nan 8.370 nan 0.000 0.465 175 A N -0.474 122.342 122.820 -0.007 0.000 2.067 175 A HA 0.220 4.531 4.320 -0.014 0.000 0.219 175 A C 1.848 179.433 177.584 0.002 0.000 1.158 175 A CA 1.919 53.955 52.037 -0.001 0.000 0.661 175 A CB -0.048 18.953 19.000 0.002 0.000 0.801 175 A HN 0.345 nan 8.150 nan 0.000 0.452 176 G N -3.193 105.607 108.800 -0.000 0.000 2.870 176 G HA2 0.297 4.248 3.960 -0.014 0.000 0.216 176 G HA3 0.297 4.248 3.960 -0.014 0.000 0.216 176 G C 0.269 175.170 174.900 0.003 0.000 0.973 176 G CA -0.008 45.095 45.100 0.005 0.000 0.807 176 G HN 1.288 nan 8.290 nan 0.000 0.573 177 A N 0.499 123.315 122.820 -0.007 0.000 2.491 177 A HA 0.550 4.861 4.320 -0.014 0.000 0.261 177 A C 1.126 178.692 177.584 -0.029 0.000 1.101 177 A CA 0.926 52.953 52.037 -0.018 0.000 0.772 177 A CB 0.059 19.047 19.000 -0.021 0.000 1.043 177 A HN 0.316 nan 8.150 nan 0.000 0.501 178 N N 0.795 119.468 118.700 -0.045 0.000 2.354 178 N HA 0.015 4.747 4.740 -0.014 0.000 0.179 178 N C 0.570 176.041 175.510 -0.064 0.000 1.021 178 N CA 1.376 54.388 53.050 -0.063 0.000 0.887 178 N CB 0.053 38.475 38.487 -0.109 0.000 0.974 178 N HN 0.844 nan 8.380 nan 0.000 0.437 179 R N -1.520 118.944 120.500 -0.061 0.000 2.690 179 R HA 0.744 5.075 4.340 -0.014 0.000 0.269 179 R C -1.912 174.366 176.300 -0.037 0.000 1.037 179 R CA -1.041 55.033 56.100 -0.044 0.000 0.877 179 R CB 0.989 31.263 30.300 -0.043 0.000 1.255 179 R HN -0.123 nan 8.270 nan 0.000 0.467 180 A N 2.058 124.865 122.820 -0.021 0.000 2.340 180 A HA 0.782 5.093 4.320 -0.014 0.000 0.331 180 A C -0.612 176.956 177.584 -0.027 0.000 1.140 180 A CA -0.990 51.035 52.037 -0.020 0.000 0.801 180 A CB 1.014 20.024 19.000 0.017 0.000 1.234 180 A HN 0.615 nan 8.150 nan 0.000 0.469 181 I N 1.962 122.490 120.570 -0.070 0.000 2.447 181 I HA 0.297 4.459 4.170 -0.014 0.000 0.287 181 I C 0.588 176.654 176.117 -0.085 0.000 1.023 181 I CA -0.481 60.763 61.300 -0.094 0.000 1.083 181 I CB 2.333 40.199 38.000 -0.224 0.000 1.245 181 I HN 0.817 nan 8.210 nan 0.000 0.434 182 T N 1.971 116.517 114.554 -0.013 0.000 2.882 182 T HA 0.291 4.632 4.350 -0.014 0.000 0.287 182 T C -0.071 174.645 174.700 0.025 0.000 1.014 182 T CA -0.472 61.597 62.100 -0.051 0.000 1.049 182 T CB 1.644 70.555 68.868 0.072 0.000 1.001 182 T HN 0.508 nan 8.240 nan 0.000 0.525 183 Q N 1.066 120.788 119.800 -0.130 0.000 2.454 183 Q HA 0.365 4.696 4.340 -0.014 0.000 0.247 183 Q C -0.225 175.818 176.000 0.071 0.000 1.028 183 Q CA -0.605 55.148 55.803 -0.082 0.000 0.910 183 Q CB -0.029 28.574 28.738 -0.225 0.000 1.276 183 Q HN 0.654 nan 8.270 nan 0.000 0.489 184 F N 1.494 121.530 119.950 0.143 0.000 2.535 184 F HA 0.494 5.014 4.527 -0.011 0.000 0.332 184 F C -0.287 175.431 175.800 -0.137 0.000 1.208 184 F CA -0.928 57.064 58.000 -0.014 0.000 1.330 184 F CB 0.101 39.044 39.000 -0.095 0.000 1.167 184 F HN 0.391 nan 8.300 nan 0.000 0.597 185 F N -1.679 118.176 119.950 -0.158 0.000 2.668 185 F HA 0.652 5.172 4.527 -0.012 0.000 0.309 185 F C -1.215 174.375 175.800 -0.350 0.000 1.117 185 F CA -1.595 56.233 58.000 -0.287 0.000 0.951 185 F CB 0.819 39.770 39.000 -0.081 0.000 1.323 185 F HN 0.349 nan 8.300 nan 0.000 0.451 186 F N -0.627 119.556 119.950 0.387 0.000 2.746 186 F HA 0.272 4.790 4.527 -0.015 0.000 0.313 186 F C 0.265 176.294 175.800 0.383 0.000 1.095 186 F CA -0.281 57.889 58.000 0.283 0.000 1.224 186 F CB 0.366 39.466 39.000 0.167 0.000 1.060 186 F HN 0.454 nan 8.300 nan 0.000 0.584 187 D N 1.025 121.764 120.400 0.564 0.000 2.441 187 D HA 0.202 4.833 4.640 -0.014 0.000 0.231 187 D C 1.326 177.887 176.300 0.434 0.000 1.073 187 D CA 0.021 54.294 54.000 0.454 0.000 0.850 187 D CB 1.673 42.664 40.800 0.319 0.000 1.062 187 D HN 0.068 nan 8.370 nan 0.000 0.524 188 V N 2.223 122.402 119.914 0.442 0.000 2.594 188 V HA -0.150 3.961 4.120 -0.014 0.000 0.253 188 V C 1.709 177.910 176.094 0.179 0.000 1.069 188 V CA 1.105 63.621 62.300 0.361 0.000 1.082 188 V CB -0.419 31.617 31.823 0.354 0.000 0.680 188 V HN 0.377 nan 8.190 nan 0.000 0.469 189 E N 1.412 121.711 120.200 0.165 0.000 2.118 189 E HA -0.145 4.196 4.350 -0.014 0.000 0.195 189 E C 2.453 179.081 176.600 0.046 0.000 0.992 189 E CA 1.710 58.172 56.400 0.103 0.000 0.804 189 E CB -0.500 29.265 29.700 0.108 0.000 0.741 189 E HN 0.726 nan 8.360 nan 0.000 0.458 190 S N 0.727 116.446 115.700 0.031 0.000 2.359 190 S HA -0.186 4.276 4.470 -0.014 0.000 0.224 190 S C 1.834 176.349 174.600 -0.141 0.000 1.035 190 S CA 1.343 59.522 58.200 -0.035 0.000 1.018 190 S CB -0.479 62.705 63.200 -0.026 0.000 0.876 190 S HN 0.385 nan 8.310 nan 0.000 0.448 191 Y N 2.064 122.089 120.300 -0.458 0.000 2.133 191 Y HA -0.113 4.429 4.550 -0.013 0.000 0.287 191 Y C 1.930 177.736 175.900 -0.157 0.000 1.134 191 Y CA 1.126 58.908 58.100 -0.530 0.000 1.133 191 Y CB -0.503 37.314 38.460 -1.071 0.000 0.987 191 Y HN 0.057 nan 8.280 nan 0.000 0.502 192 L N 0.965 122.126 121.223 -0.102 0.000 2.012 192 L HA -0.227 4.104 4.340 -0.014 0.000 0.210 192 L C 2.491 179.281 176.870 -0.134 0.000 1.073 192 L CA 1.778 56.560 54.840 -0.096 0.000 0.748 192 L CB -1.339 40.751 42.059 0.051 0.000 0.891 192 L HN 0.275 nan 8.230 nan 0.000 0.431 193 R N -1.939 118.519 120.500 -0.071 0.000 2.075 193 R HA -0.185 4.146 4.340 -0.014 0.000 0.232 193 R C 2.270 178.525 176.300 -0.076 0.000 1.126 193 R CA 1.310 57.379 56.100 -0.052 0.000 0.963 193 R CB -0.579 29.718 30.300 -0.004 0.000 0.858 193 R HN 0.206 nan 8.270 nan 0.000 0.435 194 F N 1.941 121.750 119.950 -0.234 0.000 2.102 194 F HA -0.176 4.342 4.527 -0.014 0.000 0.298 194 F C 2.583 178.205 175.800 -0.297 0.000 1.105 194 F CA 1.487 59.340 58.000 -0.244 0.000 1.239 194 F CB -0.150 38.688 39.000 -0.269 0.000 0.991 194 F HN -0.185 nan 8.300 nan 0.000 0.474 195 R N 0.235 120.507 120.500 -0.381 0.000 2.105 195 R HA -0.186 4.145 4.340 -0.014 0.000 0.239 195 R C 1.846 177.954 176.300 -0.321 0.000 1.135 195 R CA 2.058 57.900 56.100 -0.430 0.000 0.967 195 R CB -0.484 29.512 30.300 -0.506 0.000 0.861 195 R HN 0.292 nan 8.270 nan 0.000 0.442 196 D N -0.136 120.113 120.400 -0.252 0.000 2.103 196 D HA -0.102 4.530 4.640 -0.014 0.000 0.199 196 D C 1.951 178.124 176.300 -0.210 0.000 0.978 196 D CA 1.019 54.909 54.000 -0.184 0.000 0.829 196 D CB -0.126 40.600 40.800 -0.123 0.000 0.981 196 D HN 0.251 nan 8.370 nan 0.000 0.464 197 R N 0.081 120.427 120.500 -0.257 0.000 2.152 197 R HA -0.065 4.267 4.340 -0.014 0.000 0.232 197 R C 2.414 178.512 176.300 -0.337 0.000 1.117 197 R CA 0.584 56.525 56.100 -0.264 0.000 0.981 197 R CB -0.366 29.787 30.300 -0.246 0.000 0.870 197 R HN 0.213 nan 8.270 nan 0.000 0.451 198 C N -0.228 118.790 119.300 -0.470 0.000 2.440 198 C HA -0.044 4.408 4.460 -0.014 0.000 0.278 198 C C 2.647 177.492 174.990 -0.243 0.000 1.295 198 C CA 0.443 59.211 59.018 -0.417 0.000 1.738 198 C CB -0.478 26.984 27.740 -0.463 0.000 1.987 198 C HN 0.280 nan 8.230 nan 0.000 0.492 199 V N 0.479 120.270 119.914 -0.205 0.000 2.427 199 V HA -0.159 3.952 4.120 -0.014 0.000 0.248 199 V C 2.373 178.395 176.094 -0.119 0.000 1.051 199 V CA 2.219 64.436 62.300 -0.139 0.000 1.048 199 V CB -0.726 31.028 31.823 -0.116 0.000 0.666 199 V HN 0.535 nan 8.190 nan 0.000 0.456 200 S N 0.287 115.910 115.700 -0.128 0.000 2.469 200 S HA -0.042 4.419 4.470 -0.014 0.000 0.238 200 S C 1.872 176.414 174.600 -0.096 0.000 0.998 200 S CA 1.141 59.281 58.200 -0.101 0.000 0.957 200 S CB -0.225 62.916 63.200 -0.098 0.000 0.764 200 S HN 0.645 nan 8.310 nan 0.000 0.514 201 A N 0.096 122.846 122.820 -0.117 0.000 2.308 201 A HA 0.550 4.861 4.320 -0.014 0.000 0.217 201 A C 1.546 179.079 177.584 -0.085 0.000 1.216 201 A CA 0.584 52.561 52.037 -0.100 0.000 0.864 201 A CB -0.426 18.502 19.000 -0.119 0.000 0.902 201 A HN 0.778 nan 8.150 nan 0.000 0.499 202 G N -0.451 108.297 108.800 -0.087 0.000 2.141 202 G HA2 -0.209 3.742 3.960 -0.014 0.000 0.242 202 G HA3 -0.209 3.742 3.960 -0.014 0.000 0.242 202 G C 0.058 174.915 174.900 -0.072 0.000 0.982 202 G CA 0.156 45.213 45.100 -0.071 0.000 0.662 202 G HN 0.475 nan 8.290 nan 0.000 0.527 203 I N 1.969 122.485 120.570 -0.090 0.000 2.436 203 I HA 0.207 4.368 4.170 -0.014 0.000 0.289 203 I C 1.065 177.137 176.117 -0.076 0.000 1.083 203 I CA 0.119 61.369 61.300 -0.083 0.000 1.372 203 I CB 0.858 38.796 38.000 -0.104 0.000 1.408 203 I HN 0.252 nan 8.210 nan 0.000 0.516 204 D N 6.023 126.388 120.400 -0.057 0.000 2.342 204 D HA 0.015 4.646 4.640 -0.014 0.000 0.221 204 D C 0.273 176.547 176.300 -0.044 0.000 1.101 204 D CA -0.048 53.922 54.000 -0.050 0.000 0.837 204 D CB -0.113 40.663 40.800 -0.040 0.000 0.938 204 D HN 0.246 nan 8.370 nan 0.000 0.508 205 V N -2.459 117.428 119.914 -0.044 0.000 2.834 205 V HA 0.539 4.651 4.120 -0.014 0.000 0.313 205 V C 0.063 176.137 176.094 -0.034 0.000 1.060 205 V CA -1.225 61.053 62.300 -0.036 0.000 0.989 205 V CB 1.505 33.309 31.823 -0.033 0.000 1.041 205 V HN -0.178 nan 8.190 nan 0.000 0.459 206 E N 2.369 122.554 120.200 -0.025 0.000 2.344 206 E HA 0.357 4.699 4.350 -0.014 0.000 0.270 206 E C -0.166 176.435 176.600 0.001 0.000 1.021 206 E CA -0.129 56.262 56.400 -0.015 0.000 0.887 206 E CB 0.847 30.538 29.700 -0.014 0.000 0.997 206 E HN 0.848 nan 8.360 nan 0.000 0.429 207 I N 3.155 123.741 120.570 0.026 0.000 2.291 207 I HA 0.387 4.548 4.170 -0.014 0.000 0.290 207 I C -0.635 175.562 176.117 0.134 0.000 1.050 207 I CA -0.550 60.798 61.300 0.080 0.000 1.245 207 I CB 0.457 38.519 38.000 0.103 0.000 1.405 207 I HN 0.362 nan 8.210 nan 0.000 0.478 208 I N 9.219 129.821 120.570 0.053 0.000 2.471 208 I HA 0.287 4.448 4.170 -0.014 0.000 0.286 208 I C -1.906 174.206 176.117 -0.008 0.000 1.079 208 I CA -1.799 59.484 61.300 -0.029 0.000 1.398 208 I CB 0.647 38.620 38.000 -0.044 0.000 1.403 208 I HN 0.451 nan 8.210 nan 0.000 0.530 209 P HA 0.109 nan 4.420 nan 0.000 0.276 209 P C -0.164 177.080 177.300 -0.094 0.000 1.230 209 P CA -0.206 62.850 63.100 -0.073 0.000 0.776 209 P CB 0.994 32.445 31.700 -0.415 0.000 0.888 210 G N 4.315 113.123 108.800 0.013 0.000 2.320 210 G HA2 0.461 4.413 3.960 -0.014 0.000 0.300 210 G HA3 0.461 4.413 3.960 -0.014 0.000 0.300 210 G C -0.297 174.475 174.900 -0.214 0.000 1.126 210 G CA -0.431 44.570 45.100 -0.165 0.000 0.896 210 G HN 0.375 nan 8.290 nan 0.000 0.436 211 I N 3.249 123.576 120.570 -0.405 0.000 2.339 211 I HA 0.245 4.406 4.170 -0.014 0.000 0.290 211 I C -0.524 175.574 176.117 -0.031 0.000 0.994 211 I CA -1.017 60.104 61.300 -0.298 0.000 1.191 211 I CB 1.443 39.176 38.000 -0.444 0.000 1.343 211 I HN 0.248 nan 8.210 nan 0.000 0.458 212 L N 9.953 131.220 121.223 0.074 0.000 2.313 212 L HA 0.580 4.911 4.340 -0.014 0.000 0.273 212 L C -2.476 174.478 176.870 0.139 0.000 1.028 212 L CA -1.500 53.419 54.840 0.131 0.000 0.871 212 L CB 1.031 43.016 42.059 -0.124 0.000 1.242 212 L HN 0.263 nan 8.230 nan 0.000 0.434 213 P HA 0.172 nan 4.420 nan 0.000 0.276 213 P C -1.042 176.342 177.300 0.141 0.000 1.243 213 P CA -0.104 63.101 63.100 0.175 0.000 0.768 213 P CB 1.025 32.830 31.700 0.175 0.000 0.856 214 V N 3.302 123.309 119.914 0.155 0.000 2.370 214 V HA 0.187 4.298 4.120 -0.014 0.000 0.279 214 V C 1.108 177.281 176.094 0.132 0.000 1.029 214 V CA 0.322 62.665 62.300 0.071 0.000 0.870 214 V CB 1.131 32.926 31.823 -0.046 0.000 0.984 214 V HN 0.697 nan 8.190 nan 0.000 0.451 215 S N 2.767 118.508 115.700 0.069 0.000 2.665 215 S HA 0.157 4.619 4.470 -0.014 0.000 0.240 215 S C 0.706 175.344 174.600 0.063 0.000 1.081 215 S CA -0.182 58.096 58.200 0.131 0.000 0.887 215 S CB 0.092 63.348 63.200 0.095 0.000 0.805 215 S HN 0.587 nan 8.310 nan 0.000 0.486 216 N N 0.880 119.546 118.700 -0.057 0.000 2.485 216 N HA 0.349 5.080 4.740 -0.014 0.000 0.243 216 N C -0.164 175.188 175.510 -0.263 0.000 0.987 216 N CA -0.873 52.109 53.050 -0.114 0.000 0.940 216 N CB 0.575 38.987 38.487 -0.124 0.000 1.122 216 N HN 0.184 nan 8.380 nan 0.000 0.509 217 F N 4.335 123.991 119.950 -0.490 0.000 2.128 217 F HA 0.081 4.598 4.527 -0.017 0.000 0.295 217 F C 1.763 177.308 175.800 -0.426 0.000 1.100 217 F CA 1.432 59.024 58.000 -0.680 0.000 1.260 217 F CB 0.238 38.711 39.000 -0.879 0.000 1.009 217 F HN 0.456 nan 8.300 nan 0.000 0.476 218 K N -0.083 120.121 120.400 -0.326 0.000 2.103 218 K HA -0.280 4.032 4.320 -0.014 0.000 0.207 218 K C 2.205 178.527 176.600 -0.464 0.000 1.048 218 K CA 1.850 57.919 56.287 -0.362 0.000 0.930 218 K CB -0.368 32.036 32.500 -0.161 0.000 0.716 218 K HN 0.455 nan 8.250 nan 0.000 0.444 219 Q N 0.428 119.942 119.800 -0.476 0.000 2.119 219 Q HA -0.122 4.209 4.340 -0.014 0.000 0.201 219 Q C 1.984 177.427 176.000 -0.928 0.000 0.972 219 Q CA 1.326 56.732 55.803 -0.662 0.000 0.847 219 Q CB -0.065 28.317 28.738 -0.592 0.000 0.903 219 Q HN 0.311 nan 8.270 nan 0.000 0.433 220 A N 1.255 123.637 122.820 -0.730 0.000 1.933 220 A HA -0.195 4.116 4.320 -0.014 0.000 0.218 220 A C 2.044 179.357 177.584 -0.451 0.000 1.175 220 A CA 1.587 53.284 52.037 -0.567 0.000 0.628 220 A CB -0.505 18.195 19.000 -0.500 0.000 0.814 220 A HN 0.380 nan 8.150 nan 0.000 0.444 221 K N -0.440 119.556 120.400 -0.673 0.000 2.097 221 K HA -0.168 4.143 4.320 -0.014 0.000 0.206 221 K C 1.889 178.344 176.600 -0.241 0.000 1.049 221 K CA 1.319 57.300 56.287 -0.510 0.000 0.933 221 K CB -0.059 32.037 32.500 -0.673 0.000 0.717 221 K HN 0.195 nan 8.250 nan 0.000 0.442 222 K N 0.405 120.634 120.400 -0.286 0.000 2.009 222 K HA -0.141 4.170 4.320 -0.014 0.000 0.210 222 K C 2.080 178.734 176.600 0.091 0.000 1.049 222 K CA 1.353 57.561 56.287 -0.132 0.000 0.929 222 K CB -0.586 31.789 32.500 -0.208 0.000 0.714 222 K HN 0.136 nan 8.250 nan 0.000 0.440 223 F N 1.140 121.070 119.950 -0.033 0.000 2.126 223 F HA -0.156 4.362 4.527 -0.015 0.000 0.299 223 F C 2.531 178.456 175.800 0.209 0.000 1.096 223 F CA 0.764 58.811 58.000 0.078 0.000 1.255 223 F CB -1.490 37.538 39.000 0.048 0.000 0.997 223 F HN 0.041 nan 8.300 nan 0.000 0.479 224 A N 0.252 123.325 122.820 0.421 0.000 1.877 224 A HA -0.170 4.141 4.320 -0.014 0.000 0.216 224 A C 2.096 179.765 177.584 0.140 0.000 1.186 224 A CA 2.297 54.538 52.037 0.339 0.000 0.620 224 A CB -1.605 17.603 19.000 0.346 0.000 0.822 224 A HN 0.407 nan 8.150 nan 0.000 0.443 225 D N 0.339 120.788 120.400 0.082 0.000 2.133 225 D HA -0.205 4.426 4.640 -0.014 0.000 0.195 225 D C 1.951 178.264 176.300 0.020 0.000 0.997 225 D CA 2.237 56.255 54.000 0.031 0.000 0.840 225 D CB -0.866 39.936 40.800 0.003 0.000 0.947 225 D HN 0.735 nan 8.370 nan 0.000 0.452 226 M N -0.706 118.919 119.600 0.042 0.000 2.561 226 M HA 0.173 4.645 4.480 -0.014 0.000 0.238 226 M C 1.495 177.772 176.300 -0.039 0.000 1.131 226 M CA 1.529 56.834 55.300 0.008 0.000 1.046 226 M CB 0.081 32.698 32.600 0.028 0.000 1.532 226 M HN 0.218 nan 8.290 nan 0.000 0.497 227 T N -4.307 110.224 114.554 -0.039 0.000 3.040 227 T HA 0.217 4.559 4.350 -0.014 0.000 0.266 227 T C 0.549 175.152 174.700 -0.162 0.000 1.005 227 T CA 0.047 62.069 62.100 -0.131 0.000 0.906 227 T CB -0.138 68.626 68.868 -0.172 0.000 1.082 227 T HN 0.512 nan 8.240 nan 0.000 0.531 228 N N 0.102 118.742 118.700 -0.101 0.000 2.776 228 N HA -0.150 4.581 4.740 -0.014 0.000 0.250 228 N C -0.805 174.667 175.510 -0.064 0.000 1.112 228 N CA 0.568 53.567 53.050 -0.085 0.000 0.733 228 N CB -1.890 36.520 38.487 -0.129 0.000 1.097 228 N HN 0.443 nan 8.380 nan 0.000 0.558 229 V N 1.079 120.962 119.914 -0.053 0.000 2.439 229 V HA 0.344 4.455 4.120 -0.014 0.000 0.282 229 V C 0.934 177.098 176.094 0.118 0.000 1.039 229 V CA -0.544 61.742 62.300 -0.024 0.000 0.913 229 V CB 1.489 33.210 31.823 -0.171 0.000 0.983 229 V HN 0.238 nan 8.190 nan 0.000 0.460 230 R N 5.569 126.157 120.500 0.147 0.000 2.254 230 R HA 0.523 4.854 4.340 -0.014 0.000 0.318 230 R C -0.363 176.108 176.300 0.286 0.000 1.031 230 R CA -0.576 55.628 56.100 0.174 0.000 0.905 230 R CB 0.771 31.146 30.300 0.124 0.000 1.050 230 R HN 0.813 nan 8.270 nan 0.000 0.456 231 I N 2.872 123.563 120.570 0.201 0.000 2.304 231 I HA 0.444 4.606 4.170 -0.014 0.000 0.291 231 I C -2.303 173.801 176.117 -0.022 0.000 1.018 231 I CA -2.717 58.636 61.300 0.088 0.000 1.260 231 I CB 1.149 39.128 38.000 -0.036 0.000 1.390 231 I HN 0.406 nan 8.210 nan 0.000 0.475 232 P HA 0.077 nan 4.420 nan 0.000 0.267 232 P C 0.750 177.864 177.300 -0.310 0.000 1.200 232 P CA -0.007 62.962 63.100 -0.218 0.000 0.772 232 P CB 1.163 32.609 31.700 -0.424 0.000 0.855 233 A N 4.420 127.180 122.820 -0.100 0.000 1.892 233 A HA -0.184 4.128 4.320 -0.014 0.000 0.218 233 A C 1.934 179.488 177.584 -0.051 0.000 1.188 233 A CA 1.809 53.827 52.037 -0.032 0.000 0.631 233 A CB -1.707 17.332 19.000 0.064 0.000 0.822 233 A HN 0.872 nan 8.150 nan 0.000 0.447 234 W N -0.927 120.399 121.300 0.043 0.000 2.350 234 W HA -0.177 4.473 4.660 -0.016 0.000 0.289 234 W C 1.911 178.433 176.519 0.006 0.000 1.215 234 W CA 1.347 58.704 57.345 0.021 0.000 1.236 234 W CB -0.913 28.565 29.460 0.030 0.000 1.130 234 W HN 0.380 nan 8.180 nan 0.000 0.541 235 M N 1.814 120.881 119.600 -0.888 0.000 2.156 235 M HA -0.040 4.431 4.480 -0.014 0.000 0.264 235 M C 2.611 178.711 176.300 -0.332 0.000 1.067 235 M CA 2.394 57.245 55.300 -0.749 0.000 1.131 235 M CB -0.394 31.610 32.600 -0.994 0.000 1.368 235 M HN 0.006 nan 8.290 nan 0.000 0.416 236 A N 0.138 122.782 122.820 -0.294 0.000 1.902 236 A HA -0.238 4.073 4.320 -0.014 0.000 0.217 236 A C 1.905 179.316 177.584 -0.288 0.000 1.181 236 A CA 1.830 53.671 52.037 -0.327 0.000 0.623 236 A CB -0.822 18.146 19.000 -0.053 0.000 0.818 236 A HN 0.690 nan 8.150 nan 0.000 0.443 237 Q N -1.179 118.540 119.800 -0.133 0.000 2.096 237 Q HA -0.170 4.161 4.340 -0.014 0.000 0.204 237 Q C 2.184 178.120 176.000 -0.107 0.000 0.982 237 Q CA 1.553 57.313 55.803 -0.071 0.000 0.850 237 Q CB -0.303 28.447 28.738 0.020 0.000 0.901 237 Q HN 0.570 nan 8.270 nan 0.000 0.422 238 M N -0.688 118.846 119.600 -0.111 0.000 2.149 238 M HA -0.154 4.318 4.480 -0.014 0.000 0.261 238 M C 1.476 177.532 176.300 -0.407 0.000 1.064 238 M CA 1.561 56.736 55.300 -0.209 0.000 1.102 238 M CB -0.537 31.954 32.600 -0.182 0.000 1.369 238 M HN 0.188 nan 8.290 nan 0.000 0.408 239 F N -0.260 119.446 119.950 -0.407 0.000 2.749 239 F HA 0.082 4.598 4.527 -0.019 0.000 0.300 239 F C 0.703 176.303 175.800 -0.334 0.000 1.103 239 F CA -0.758 56.979 58.000 -0.440 0.000 1.342 239 F CB -0.159 38.358 39.000 -0.805 0.000 1.098 239 F HN 0.078 nan 8.300 nan 0.000 0.586 240 D N -0.074 120.235 120.400 -0.151 0.000 2.487 240 D HA 0.315 4.947 4.640 -0.014 0.000 0.243 240 D C 1.211 177.482 176.300 -0.049 0.000 1.154 240 D CA 1.615 55.564 54.000 -0.086 0.000 0.876 240 D CB 0.552 41.309 40.800 -0.072 0.000 1.161 240 D HN 0.391 nan 8.370 nan 0.000 0.478 241 G N 2.929 111.718 108.800 -0.018 0.000 2.176 241 G HA2 -0.256 3.696 3.960 -0.014 0.000 0.253 241 G HA3 -0.256 3.696 3.960 -0.014 0.000 0.253 241 G C 0.843 175.741 174.900 -0.003 0.000 0.979 241 G CA 0.332 45.426 45.100 -0.011 0.000 0.641 241 G HN 0.528 nan 8.290 nan 0.000 0.530 242 L N 0.949 122.179 121.223 0.011 0.000 2.741 242 L HA 0.229 4.561 4.340 -0.014 0.000 0.237 242 L C 1.716 178.623 176.870 0.063 0.000 1.178 242 L CA -0.026 54.832 54.840 0.030 0.000 0.973 242 L CB -0.095 41.980 42.059 0.026 0.000 1.255 242 L HN 0.122 nan 8.230 nan 0.000 0.498 243 D N 1.023 121.455 120.400 0.055 0.000 2.116 243 D HA -0.218 4.414 4.640 -0.014 0.000 0.193 243 D C 0.702 177.025 176.300 0.038 0.000 0.998 243 D CA 1.583 55.615 54.000 0.053 0.000 0.836 243 D CB 0.155 40.978 40.800 0.039 0.000 0.951 243 D HN 0.480 nan 8.370 nan 0.000 0.449 244 D N 0.457 120.873 120.400 0.026 0.000 2.358 244 D HA -0.009 4.622 4.640 -0.014 0.000 0.224 244 D C -0.076 176.235 176.300 0.018 0.000 1.123 244 D CA 0.103 54.114 54.000 0.019 0.000 0.833 244 D CB 0.443 41.250 40.800 0.011 0.000 0.946 244 D HN 0.031 nan 8.370 nan 0.000 0.505 245 D N 0.666 121.082 120.400 0.026 0.000 2.460 245 D HA 0.290 4.922 4.640 -0.014 0.000 0.268 245 D C 1.042 177.363 176.300 0.035 0.000 1.153 245 D CA -0.510 53.502 54.000 0.021 0.000 0.929 245 D CB 0.942 41.748 40.800 0.010 0.000 1.015 245 D HN -0.070 nan 8.370 nan 0.000 0.502 246 A N 2.955 125.794 122.820 0.032 0.000 1.933 246 A HA -0.153 4.159 4.320 -0.014 0.000 0.218 246 A C 1.967 179.574 177.584 0.038 0.000 1.175 246 A CA 1.016 53.078 52.037 0.041 0.000 0.628 246 A CB -0.084 18.934 19.000 0.029 0.000 0.814 246 A HN 0.428 nan 8.150 nan 0.000 0.444 247 E N -0.337 119.875 120.200 0.020 0.000 2.031 247 E HA -0.131 4.210 4.350 -0.014 0.000 0.193 247 E C 2.226 178.830 176.600 0.006 0.000 0.994 247 E CA 1.862 58.268 56.400 0.011 0.000 0.800 247 E CB -0.629 29.072 29.700 0.001 0.000 0.752 247 E HN 0.601 nan 8.360 nan 0.000 0.447 248 T N 1.089 115.641 114.554 -0.003 0.000 2.746 248 T HA -0.125 4.216 4.350 -0.014 0.000 0.267 248 T C 1.961 176.638 174.700 -0.039 0.000 1.039 248 T CA 1.074 63.156 62.100 -0.030 0.000 1.142 248 T CB -0.156 68.686 68.868 -0.042 0.000 0.866 248 T HN 0.141 nan 8.240 nan 0.000 0.444 249 R N 0.778 121.288 120.500 0.017 0.000 2.105 249 R HA -0.084 4.247 4.340 -0.014 0.000 0.239 249 R C 2.567 178.952 176.300 0.140 0.000 1.135 249 R CA 1.368 57.536 56.100 0.113 0.000 0.967 249 R CB -0.179 30.276 30.300 0.259 0.000 0.861 249 R HN 0.335 nan 8.270 nan 0.000 0.442 250 K N 0.720 121.175 120.400 0.092 0.000 2.097 250 K HA -0.066 4.246 4.320 -0.014 0.000 0.205 250 K C 2.035 178.666 176.600 0.052 0.000 1.050 250 K CA 0.857 57.195 56.287 0.084 0.000 0.938 250 K CB 0.103 32.635 32.500 0.054 0.000 0.718 250 K HN 0.122 nan 8.250 nan 0.000 0.442 251 L N 0.212 121.442 121.223 0.012 0.000 2.072 251 L HA -0.128 4.203 4.340 -0.014 0.000 0.205 251 L C 2.318 179.173 176.870 -0.025 0.000 1.079 251 L CA 0.690 55.527 54.840 -0.006 0.000 0.752 251 L CB -0.426 41.620 42.059 -0.022 0.000 0.906 251 L HN 0.007 nan 8.230 nan 0.000 0.436 252 V N 0.536 120.394 119.914 -0.093 0.000 2.343 252 V HA -0.194 3.918 4.120 -0.014 0.000 0.247 252 V C 2.640 178.679 176.094 -0.092 0.000 1.051 252 V CA 2.067 64.253 62.300 -0.190 0.000 1.036 252 V CB -1.170 30.363 31.823 -0.483 0.000 0.654 252 V HN 0.560 nan 8.190 nan 0.000 0.451 253 G N -0.717 108.108 108.800 0.042 0.000 2.422 253 G HA2 -0.135 3.816 3.960 -0.014 0.000 0.218 253 G HA3 -0.135 3.816 3.960 -0.014 0.000 0.218 253 G C 1.733 176.740 174.900 0.178 0.000 1.140 253 G CA 0.967 46.227 45.100 0.266 0.000 0.775 253 G HN 0.596 nan 8.290 nan 0.000 0.545 254 A N 1.328 124.217 122.820 0.115 0.000 1.873 254 A HA -0.075 4.236 4.320 -0.014 0.000 0.215 254 A C 2.138 179.775 177.584 0.089 0.000 1.186 254 A CA 2.006 54.101 52.037 0.097 0.000 0.616 254 A CB -0.628 18.412 19.000 0.066 0.000 0.823 254 A HN 0.449 nan 8.150 nan 0.000 0.442 255 N N 0.404 119.144 118.700 0.066 0.000 2.069 255 N HA -0.159 4.573 4.740 -0.014 0.000 0.191 255 N C 1.472 177.042 175.510 0.099 0.000 1.031 255 N CA 2.216 55.301 53.050 0.059 0.000 0.852 255 N CB -0.437 38.066 38.487 0.028 0.000 1.018 255 N HN 0.517 nan 8.380 nan 0.000 0.423 256 I N 0.044 120.701 120.570 0.145 0.000 2.179 256 I HA -0.232 3.929 4.170 -0.014 0.000 0.242 256 I C 2.349 178.596 176.117 0.216 0.000 1.088 256 I CA 1.167 62.605 61.300 0.231 0.000 1.357 256 I CB -0.504 37.685 38.000 0.315 0.000 1.051 256 I HN 0.262 nan 8.210 nan 0.000 0.409 257 A N 0.598 123.530 122.820 0.187 0.000 1.902 257 A HA -0.211 4.101 4.320 -0.014 0.000 0.217 257 A C 2.354 180.007 177.584 0.116 0.000 1.181 257 A CA 1.589 53.723 52.037 0.161 0.000 0.623 257 A CB -0.571 18.526 19.000 0.162 0.000 0.818 257 A HN 0.330 nan 8.150 nan 0.000 0.443 258 M N -0.607 119.051 119.600 0.097 0.000 2.159 258 M HA -0.153 4.318 4.480 -0.014 0.000 0.263 258 M C 1.471 177.808 176.300 0.061 0.000 1.063 258 M CA 1.573 56.910 55.300 0.062 0.000 1.110 258 M CB -0.468 32.164 32.600 0.053 0.000 1.374 258 M HN 0.305 nan 8.290 nan 0.000 0.411 259 D N 0.206 120.655 120.400 0.083 0.000 2.117 259 D HA -0.162 4.469 4.640 -0.014 0.000 0.198 259 D C 1.827 178.190 176.300 0.105 0.000 0.982 259 D CA 1.279 55.327 54.000 0.080 0.000 0.828 259 D CB -0.263 40.582 40.800 0.075 0.000 0.967 259 D HN 0.352 nan 8.370 nan 0.000 0.464 260 M N 0.144 119.830 119.600 0.144 0.000 2.086 260 M HA -0.137 4.335 4.480 -0.014 0.000 0.261 260 M C 2.027 178.416 176.300 0.148 0.000 1.067 260 M CA 1.221 56.627 55.300 0.176 0.000 1.116 260 M CB -0.075 32.643 32.600 0.196 0.000 1.348 260 M HN -0.155 nan 8.290 nan 0.000 0.407 261 V N 0.634 120.596 119.914 0.081 0.000 2.490 261 V HA -0.266 3.845 4.120 -0.014 0.000 0.250 261 V C 2.394 178.513 176.094 0.042 0.000 1.061 261 V CA 2.048 64.352 62.300 0.007 0.000 1.064 261 V CB -0.621 31.090 31.823 -0.188 0.000 0.670 261 V HN 0.577 nan 8.190 nan 0.000 0.461 262 K N -0.204 120.225 120.400 0.048 0.000 2.025 262 K HA -0.128 4.184 4.320 -0.014 0.000 0.207 262 K C 2.043 178.697 176.600 0.091 0.000 1.049 262 K CA 1.827 58.146 56.287 0.054 0.000 0.933 262 K CB -0.218 32.307 32.500 0.042 0.000 0.714 262 K HN 0.460 nan 8.250 nan 0.000 0.438 263 I N 1.349 121.984 120.570 0.109 0.000 2.226 263 I HA -0.310 3.851 4.170 -0.014 0.000 0.245 263 I C 2.233 178.441 176.117 0.151 0.000 1.100 263 I CA 1.098 62.471 61.300 0.121 0.000 1.374 263 I CB -0.280 37.801 38.000 0.135 0.000 1.057 263 I HN 0.185 nan 8.210 nan 0.000 0.413 264 L N 0.066 121.405 121.223 0.194 0.000 2.042 264 L HA -0.223 4.108 4.340 -0.014 0.000 0.210 264 L C 2.697 179.696 176.870 0.214 0.000 1.076 264 L CA 1.420 56.389 54.840 0.215 0.000 0.749 264 L CB -0.627 41.594 42.059 0.269 0.000 0.893 264 L HN 0.197 nan 8.230 nan 0.000 0.432 265 S N -0.401 115.451 115.700 0.253 0.000 2.383 265 S HA -0.190 4.271 4.470 -0.014 0.000 0.227 265 S C 2.489 177.166 174.600 0.127 0.000 1.026 265 S CA 1.524 59.851 58.200 0.212 0.000 0.981 265 S CB -0.507 62.803 63.200 0.182 0.000 0.818 265 S HN 0.558 nan 8.310 nan 0.000 0.472 266 R N 1.651 122.215 120.500 0.107 0.000 2.148 266 R HA 0.083 4.415 4.340 -0.014 0.000 0.227 266 R C 1.575 177.922 176.300 0.079 0.000 1.103 266 R CA 1.194 57.341 56.100 0.079 0.000 0.983 266 R CB -0.951 29.390 30.300 0.068 0.000 0.874 266 R HN 0.327 nan 8.270 nan 0.000 0.451 267 E N -0.725 119.535 120.200 0.099 0.000 2.445 267 E HA 0.145 4.487 4.350 -0.014 0.000 0.189 267 E C 1.029 177.681 176.600 0.087 0.000 1.069 267 E CA 0.443 56.900 56.400 0.095 0.000 0.871 267 E CB 0.474 30.248 29.700 0.124 0.000 0.991 267 E HN 0.712 nan 8.360 nan 0.000 0.481 268 G N 0.423 109.270 108.800 0.080 0.000 2.232 268 G HA2 -0.284 3.667 3.960 -0.014 0.000 0.226 268 G HA3 -0.284 3.667 3.960 -0.014 0.000 0.226 268 G C 0.523 175.452 174.900 0.049 0.000 0.996 268 G CA 0.118 45.254 45.100 0.060 0.000 0.626 268 G HN 0.188 nan 8.290 nan 0.000 0.509 269 V N 1.427 121.370 119.914 0.048 0.000 2.493 269 V HA 0.459 4.570 4.120 -0.014 0.000 0.292 269 V C 1.310 177.365 176.094 -0.066 0.000 1.016 269 V CA 2.064 64.321 62.300 -0.072 0.000 1.097 269 V CB 0.821 32.509 31.823 -0.224 0.000 0.947 269 V HN 0.916 nan 8.190 nan 0.000 0.479 270 K N 2.521 122.857 120.400 -0.106 0.000 2.506 270 K HA 0.407 4.718 4.320 -0.014 0.000 0.204 270 K C -0.141 176.427 176.600 -0.052 0.000 1.045 270 K CA -0.086 56.203 56.287 0.003 0.000 1.074 270 K CB 0.125 32.643 32.500 0.030 0.000 0.842 270 K HN 0.847 nan 8.250 nan 0.000 0.514 271 D N -0.949 119.249 120.400 -0.336 0.000 2.964 271 D HA 0.683 5.315 4.640 -0.014 0.000 0.234 271 D C -1.307 174.598 176.300 -0.658 0.000 1.223 271 D CA -0.280 53.556 54.000 -0.274 0.000 0.889 271 D CB 1.539 42.243 40.800 -0.160 0.000 1.609 271 D HN 0.185 nan 8.370 nan 0.000 0.523 272 F N 0.805 120.666 119.950 -0.148 0.000 2.569 272 F HA 0.381 4.900 4.527 -0.013 0.000 0.312 272 F C -0.521 175.027 175.800 -0.419 0.000 1.109 272 F CA -0.924 56.874 58.000 -0.338 0.000 0.919 272 F CB 1.947 40.676 39.000 -0.452 0.000 1.211 272 F HN 0.320 nan 8.300 nan 0.000 0.446 273 H N 2.645 121.431 119.070 -0.473 0.000 2.587 273 H HA 0.558 5.106 4.556 -0.013 0.000 0.325 273 H C -1.588 173.330 175.328 -0.685 0.000 1.012 273 H CA -0.864 54.888 56.048 -0.493 0.000 1.213 273 H CB 0.695 30.237 29.762 -0.367 0.000 1.431 273 H HN 0.378 nan 8.280 nan 0.000 0.492 274 F N 4.743 124.281 119.950 -0.688 0.000 2.410 274 F HA 0.201 4.721 4.527 -0.012 0.000 0.349 274 F C -0.561 174.951 175.800 -0.479 0.000 1.117 274 F CA -0.649 57.091 58.000 -0.434 0.000 1.104 274 F CB 0.578 39.542 39.000 -0.060 0.000 1.122 274 F HN 0.556 nan 8.300 nan 0.000 0.483 275 Y N 1.856 122.167 120.300 0.017 0.000 2.636 275 Y HA 0.126 4.666 4.550 -0.016 0.000 0.341 275 Y C 1.743 177.672 175.900 0.048 0.000 1.169 275 Y CA -0.963 57.146 58.100 0.015 0.000 1.498 275 Y CB -0.091 38.398 38.460 0.049 0.000 1.362 275 Y HN 0.690 nan 8.280 nan 0.000 0.494 276 T N -1.876 112.740 114.554 0.104 0.000 2.995 276 T HA -0.104 4.237 4.350 -0.014 0.000 0.269 276 T C 1.091 175.869 174.700 0.130 0.000 1.091 276 T CA 0.336 62.476 62.100 0.067 0.000 1.128 276 T CB -0.160 68.656 68.868 -0.086 0.000 0.891 276 T HN 0.412 nan 8.240 nan 0.000 0.492 277 L N 1.150 122.503 121.223 0.217 0.000 3.843 277 L HA -0.210 4.121 4.340 -0.014 0.000 0.411 277 L C 0.396 177.402 176.870 0.227 0.000 1.205 277 L CA 0.827 55.894 54.840 0.379 0.000 0.945 277 L CB -2.671 39.575 42.059 0.311 0.000 1.929 277 L HN 0.545 nan 8.230 nan 0.000 0.934 278 N N -1.929 116.805 118.700 0.057 0.000 2.800 278 N HA -0.200 4.531 4.740 -0.014 0.000 0.250 278 N C 0.193 175.704 175.510 0.001 0.000 1.078 278 N CA 1.287 54.320 53.050 -0.027 0.000 0.804 278 N CB -0.487 37.761 38.487 -0.399 0.000 1.135 278 N HN 0.435 nan 8.380 nan 0.000 0.565 279 R N -0.070 120.453 120.500 0.040 0.000 2.514 279 R HA 0.689 5.020 4.340 -0.014 0.000 0.301 279 R C 1.046 177.337 176.300 -0.016 0.000 0.962 279 R CA 0.095 56.201 56.100 0.009 0.000 0.882 279 R CB 1.304 31.623 30.300 0.031 0.000 1.143 279 R HN 0.104 nan 8.270 nan 0.000 0.452 280 A N 1.686 124.473 122.820 -0.054 0.000 1.973 280 A HA -0.031 4.280 4.320 -0.014 0.000 0.210 280 A C 1.771 179.309 177.584 -0.076 0.000 1.200 280 A CA 0.511 52.489 52.037 -0.099 0.000 0.707 280 A CB -0.074 18.850 19.000 -0.126 0.000 0.862 280 A HN 0.659 nan 8.150 nan 0.000 0.461 281 E N 0.609 120.768 120.200 -0.067 0.000 2.048 281 E HA -0.234 4.107 4.350 -0.014 0.000 0.202 281 E C 1.975 178.584 176.600 0.016 0.000 1.021 281 E CA 2.207 58.582 56.400 -0.043 0.000 0.825 281 E CB -0.425 29.244 29.700 -0.052 0.000 0.756 281 E HN 0.574 nan 8.360 nan 0.000 0.454 282 M N -0.272 119.337 119.600 0.015 0.000 2.080 282 M HA -0.181 4.291 4.480 -0.014 0.000 0.260 282 M C 2.407 178.710 176.300 0.005 0.000 1.068 282 M CA 1.902 57.223 55.300 0.036 0.000 1.109 282 M CB -0.339 32.300 32.600 0.065 0.000 1.342 282 M HN 0.043 nan 8.290 nan 0.000 0.405 283 S N -0.548 115.118 115.700 -0.057 0.000 2.382 283 S HA -0.175 4.286 4.470 -0.014 0.000 0.228 283 S C 1.665 176.082 174.600 -0.305 0.000 1.027 283 S CA 1.112 59.157 58.200 -0.259 0.000 0.991 283 S CB -0.524 62.483 63.200 -0.322 0.000 0.823 283 S HN 0.427 nan 8.310 nan 0.000 0.469 284 Y N 2.342 122.478 120.300 -0.273 0.000 2.114 284 Y HA -0.156 4.390 4.550 -0.006 0.000 0.284 284 Y C 2.501 178.337 175.900 -0.105 0.000 1.143 284 Y CA 1.198 59.177 58.100 -0.202 0.000 1.135 284 Y CB -0.770 37.588 38.460 -0.171 0.000 0.980 284 Y HN 0.220 nan 8.280 nan 0.000 0.499 285 A N 0.269 123.167 122.820 0.129 0.000 1.877 285 A HA -0.193 4.118 4.320 -0.014 0.000 0.216 285 A C 2.257 179.861 177.584 0.034 0.000 1.186 285 A CA 2.066 54.159 52.037 0.093 0.000 0.620 285 A CB -1.211 17.834 19.000 0.076 0.000 0.822 285 A HN 0.571 nan 8.150 nan 0.000 0.443 286 I N -0.896 119.667 120.570 -0.012 0.000 2.208 286 I HA -0.330 3.831 4.170 -0.014 0.000 0.245 286 I C 2.575 178.645 176.117 -0.080 0.000 1.097 286 I CA 1.106 62.398 61.300 -0.013 0.000 1.363 286 I CB -0.442 37.592 38.000 0.057 0.000 1.051 286 I HN 0.409 nan 8.210 nan 0.000 0.413 287 C N -0.156 119.028 119.300 -0.193 0.000 2.429 287 C HA -0.233 4.218 4.460 -0.014 0.000 0.277 287 C C 2.845 177.738 174.990 -0.161 0.000 1.262 287 C CA 1.434 60.324 59.018 -0.214 0.000 1.733 287 C CB -1.215 26.346 27.740 -0.299 0.000 2.010 287 C HN 0.554 nan 8.230 nan 0.000 0.483 288 H N 0.917 119.845 119.070 -0.236 0.000 2.352 288 H HA -0.144 4.405 4.556 -0.010 0.000 0.299 288 H C 2.304 177.574 175.328 -0.097 0.000 1.097 288 H CA 2.434 58.377 56.048 -0.174 0.000 1.311 288 H CB -0.136 29.545 29.762 -0.134 0.000 1.377 288 H HN 0.590 nan 8.280 nan 0.000 0.504 289 T N -1.872 112.668 114.554 -0.024 0.000 3.035 289 T HA -0.063 4.278 4.350 -0.014 0.000 0.268 289 T C 1.946 176.585 174.700 -0.100 0.000 1.109 289 T CA 1.085 63.157 62.100 -0.046 0.000 1.119 289 T CB -0.307 68.566 68.868 0.010 0.000 0.900 289 T HN 0.331 nan 8.240 nan 0.000 0.503 290 L N 0.338 121.485 121.223 -0.127 0.000 2.492 290 L HA 0.350 4.681 4.340 -0.014 0.000 0.223 290 L C 2.209 179.011 176.870 -0.113 0.000 1.132 290 L CA 0.639 55.406 54.840 -0.121 0.000 0.850 290 L CB -0.365 41.598 42.059 -0.160 0.000 0.966 290 L HN 0.614 nan 8.230 nan 0.000 0.454 291 G N 0.212 108.904 108.800 -0.180 0.000 2.176 291 G HA2 -0.245 3.706 3.960 -0.014 0.000 0.232 291 G HA3 -0.245 3.706 3.960 -0.014 0.000 0.232 291 G C 0.373 175.180 174.900 -0.155 0.000 0.986 291 G CA 0.054 45.041 45.100 -0.189 0.000 0.643 291 G HN 0.196 nan 8.290 nan 0.000 0.522 292 V N -0.645 119.185 119.914 -0.139 0.000 2.338 292 V HA 0.823 4.935 4.120 -0.014 0.000 0.255 292 V C 0.434 176.444 176.094 -0.140 0.000 1.082 292 V CA -0.804 61.436 62.300 -0.100 0.000 0.951 292 V CB -0.079 31.709 31.823 -0.059 0.000 1.102 292 V HN 0.461 nan 8.190 nan 0.000 0.489 293 R N 3.582 124.018 120.500 -0.106 0.000 2.930 293 R HA 0.705 5.037 4.340 -0.014 0.000 0.257 293 R C -2.800 173.488 176.300 -0.019 0.000 1.107 293 R CA -2.062 53.990 56.100 -0.080 0.000 0.999 293 R CB 1.077 31.353 30.300 -0.040 0.000 1.209 293 R HN 0.393 nan 8.270 nan 0.000 0.486 294 P HA 0.252 nan 4.420 nan 0.000 0.276 294 P C -1.336 175.991 177.300 0.046 0.000 1.230 294 P CA -0.032 63.101 63.100 0.056 0.000 0.776 294 P CB 1.250 33.011 31.700 0.102 0.000 0.888 295 A N 0.000 122.844 122.820 0.040 0.000 2.254 295 A HA 0.000 4.311 4.320 -0.014 0.000 0.244 295 A CA 0.000 52.057 52.037 0.033 0.000 0.836 295 A CB 0.000 19.015 19.000 0.024 0.000 0.831 295 A HN 0.000 nan 8.150 nan 0.000 0.486