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 1jyk_1_A DATA FIRST_RESID 3 DATA SEQUENCE EIRVKAIILA AGLGTRLRPL TENTPKALVQ VNQKPLIEYQ IEFLKEKGIN DATA SEQUENCE DIIIIVGYLK EQFDYLKEKY GVRLVFNDKY ADYNNFYSLY LVKEELANSY DATA SEQUENCE VIDADNYLFK NXFRNDLTRS TYFSVYREDC TNEWFLVYGD DYKVQDIIVD DATA SEQUENCE SKAGRILSGV SFWDAPTAEK IVSFIDKAYV SGEFVDLYWD NXVKDNIKEL DATA SEQUENCE DVYVEELEGN SIYEIDSVQD YRKLEEILK 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.608 176.600 0.014 0.000 1.382 3 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 3 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 4 I N 2.270 122.852 120.570 0.020 0.000 2.532 4 I HA 0.122 4.286 4.170 -0.009 0.000 0.302 4 I C 0.421 176.559 176.117 0.035 0.000 1.176 4 I CA 0.492 61.815 61.300 0.037 0.000 1.975 4 I CB -0.744 37.275 38.000 0.030 0.000 1.536 4 I HN 0.114 nan 8.210 nan 0.000 0.919 5 R N 4.352 124.877 120.500 0.043 0.000 2.631 5 R HA 0.390 4.725 4.340 -0.009 0.000 0.289 5 R C -1.743 174.599 176.300 0.070 0.000 1.303 5 R CA -0.499 55.625 56.100 0.039 0.000 0.989 5 R CB 1.631 31.941 30.300 0.017 0.000 1.208 5 R HN 0.189 nan 8.270 nan 0.000 0.461 6 V N 5.380 125.357 119.914 0.106 0.000 2.508 6 V HA 0.206 4.321 4.120 -0.009 0.000 0.281 6 V C 0.094 176.278 176.094 0.149 0.000 1.041 6 V CA 0.351 62.765 62.300 0.191 0.000 1.016 6 V CB 0.995 32.949 31.823 0.219 0.000 0.984 6 V HN 0.770 nan 8.190 nan 0.000 0.478 7 K N 3.443 123.939 120.400 0.159 0.000 2.197 7 K HA 0.967 5.282 4.320 -0.009 0.000 0.247 7 K C -0.951 175.730 176.600 0.134 0.000 1.077 7 K CA -0.894 55.446 56.287 0.089 0.000 0.882 7 K CB 1.985 34.497 32.500 0.020 0.000 1.396 7 K HN 0.652 nan 8.250 nan 0.000 0.482 8 A N 0.764 123.603 122.820 0.031 0.000 2.486 8 A HA 0.689 5.004 4.320 -0.009 0.000 0.300 8 A C -1.413 176.145 177.584 -0.043 0.000 1.048 8 A CA -0.654 51.393 52.037 0.018 0.000 0.696 8 A CB 0.691 19.616 19.000 -0.126 0.000 1.278 8 A HN 0.590 nan 8.150 nan 0.000 0.405 9 I N 2.534 123.081 120.570 -0.038 0.000 2.389 9 I HA 0.412 4.576 4.170 -0.009 0.000 0.288 9 I C -0.787 175.289 176.117 -0.069 0.000 0.999 9 I CA -0.263 60.983 61.300 -0.089 0.000 1.129 9 I CB 1.662 39.571 38.000 -0.151 0.000 1.288 9 I HN 0.500 nan 8.210 nan 0.000 0.444 10 I N 7.026 127.554 120.570 -0.070 0.000 2.362 10 I HA 0.327 4.491 4.170 -0.009 0.000 0.289 10 I C -0.446 175.651 176.117 -0.033 0.000 0.994 10 I CA -0.656 60.626 61.300 -0.030 0.000 1.158 10 I CB 1.395 39.380 38.000 -0.024 0.000 1.315 10 I HN 0.314 nan 8.210 nan 0.000 0.451 11 L N 6.680 127.908 121.223 0.008 0.000 2.312 11 L HA 0.432 4.767 4.340 -0.009 0.000 0.287 11 L C 0.750 177.656 176.870 0.061 0.000 1.091 11 L CA 0.002 54.856 54.840 0.023 0.000 0.846 11 L CB 0.682 42.784 42.059 0.071 0.000 1.219 11 L HN 0.769 nan 8.230 nan 0.000 0.439 12 A N 2.308 125.134 122.820 0.010 0.000 2.610 12 A HA 0.578 4.892 4.320 -0.009 0.000 0.290 12 A C 1.222 178.799 177.584 -0.012 0.000 1.001 12 A CA 0.347 52.410 52.037 0.043 0.000 1.004 12 A CB 0.447 19.480 19.000 0.055 0.000 1.220 12 A HN 0.706 nan 8.150 nan 0.000 0.507 13 A N -0.229 122.604 122.820 0.023 0.000 2.095 13 A HA 0.505 4.819 4.320 -0.009 0.000 0.212 13 A C 1.497 179.155 177.584 0.124 0.000 1.162 13 A CA 0.835 52.891 52.037 0.033 0.000 0.753 13 A CB -0.491 18.562 19.000 0.089 0.000 0.840 13 A HN 0.917 nan 8.150 nan 0.000 0.468 14 G N -0.774 108.137 108.800 0.185 0.000 2.664 14 G HA2 0.309 4.263 3.960 -0.009 0.000 0.242 14 G HA3 0.309 4.263 3.960 -0.009 0.000 0.242 14 G C 0.715 175.701 174.900 0.144 0.000 1.225 14 G CA -0.364 44.862 45.100 0.210 0.000 0.849 14 G HN 0.254 nan 8.290 nan 0.000 0.581 15 L N 1.010 122.257 121.223 0.040 0.000 2.291 15 L HA 0.117 4.452 4.340 -0.009 0.000 0.214 15 L C 2.368 179.134 176.870 -0.174 0.000 1.120 15 L CA 0.829 55.489 54.840 -0.300 0.000 0.799 15 L CB -0.436 41.462 42.059 -0.268 0.000 0.925 15 L HN 0.895 nan 8.230 nan 0.000 0.446 16 G N -0.009 108.789 108.800 -0.004 0.000 2.283 16 G HA2 -0.325 3.630 3.960 -0.009 0.000 0.280 16 G HA3 -0.325 3.630 3.960 -0.009 0.000 0.280 16 G C 0.812 175.717 174.900 0.010 0.000 1.029 16 G CA 0.605 45.729 45.100 0.039 0.000 0.840 16 G HN 0.292 nan 8.290 nan 0.000 0.505 17 T N 0.370 114.913 114.554 -0.019 0.000 2.685 17 T HA -0.244 4.101 4.350 -0.009 0.000 0.268 17 T C 2.430 177.139 174.700 0.014 0.000 1.034 17 T CA 1.928 64.020 62.100 -0.014 0.000 1.149 17 T CB -0.190 68.670 68.868 -0.014 0.000 0.860 17 T HN 0.932 nan 8.240 nan 0.000 0.449 18 R N 1.343 121.860 120.500 0.029 0.000 2.241 18 R HA 0.053 4.388 4.340 -0.009 0.000 0.224 18 R C 1.758 178.083 176.300 0.041 0.000 1.101 18 R CA 1.094 57.217 56.100 0.037 0.000 0.995 18 R CB -0.628 29.700 30.300 0.045 0.000 0.870 18 R HN 0.357 nan 8.270 nan 0.000 0.463 19 L N 1.779 123.025 121.223 0.039 0.000 2.592 19 L HA 0.169 4.503 4.340 -0.009 0.000 0.227 19 L C 0.674 177.551 176.870 0.011 0.000 1.127 19 L CA -0.583 54.277 54.840 0.033 0.000 0.884 19 L CB -0.263 41.817 42.059 0.035 0.000 1.065 19 L HN 0.165 nan 8.230 nan 0.000 0.457 20 R N 2.676 123.186 120.500 0.017 0.000 2.619 20 R HA -0.047 4.287 4.340 -0.009 0.000 0.268 20 R C -1.659 174.646 176.300 0.008 0.000 0.990 20 R CA -0.311 55.797 56.100 0.013 0.000 1.092 20 R CB -0.235 30.077 30.300 0.020 0.000 0.935 20 R HN -0.119 nan 8.270 nan 0.000 0.415 21 P HA -0.000 nan 4.420 nan 0.000 0.249 21 P C 0.656 177.941 177.300 -0.026 0.000 1.229 21 P CA 0.514 63.612 63.100 -0.003 0.000 0.788 21 P CB 0.163 31.864 31.700 0.001 0.000 1.072 22 L N 0.441 121.623 121.223 -0.070 0.000 2.127 22 L HA -0.102 4.232 4.340 -0.009 0.000 0.211 22 L C 1.964 178.809 176.870 -0.040 0.000 1.089 22 L CA 2.130 56.894 54.840 -0.126 0.000 0.757 22 L CB -1.346 40.567 42.059 -0.245 0.000 0.899 22 L HN 0.131 nan 8.230 nan 0.000 0.434 23 T N -4.789 109.779 114.554 0.024 0.000 3.186 23 T HA 0.048 4.392 4.350 -0.009 0.000 0.257 23 T C 1.263 176.077 174.700 0.190 0.000 1.029 23 T CA -0.105 62.068 62.100 0.122 0.000 0.916 23 T CB 0.366 69.312 68.868 0.130 0.000 1.041 23 T HN 0.307 nan 8.240 nan 0.000 0.562 24 E N 2.165 122.432 120.200 0.112 0.000 2.072 24 E HA -0.132 4.213 4.350 -0.009 0.000 0.191 24 E C 0.968 177.656 176.600 0.146 0.000 0.985 24 E CA 1.265 57.741 56.400 0.128 0.000 0.801 24 E CB 0.032 29.771 29.700 0.066 0.000 0.750 24 E HN 0.547 nan 8.360 nan 0.000 0.452 25 N N -1.109 117.636 118.700 0.074 0.000 2.160 25 N HA 0.131 4.866 4.740 -0.009 0.000 0.226 25 N C -1.541 173.943 175.510 -0.043 0.000 1.256 25 N CA -0.009 53.046 53.050 0.008 0.000 0.890 25 N CB 1.977 40.457 38.487 -0.010 0.000 1.116 25 N HN -0.126 nan 8.380 nan 0.000 0.517 26 T N 1.778 116.332 114.554 -0.001 0.000 2.921 26 T HA 0.381 4.725 4.350 -0.009 0.000 0.297 26 T C -2.910 171.820 174.700 0.049 0.000 1.013 26 T CA -1.377 60.702 62.100 -0.035 0.000 0.990 26 T CB 2.694 71.536 68.868 -0.043 0.000 1.023 26 T HN -0.149 nan 8.240 nan 0.000 0.447 27 P HA 0.126 nan 4.420 nan 0.000 0.271 27 P C 0.753 178.154 177.300 0.169 0.000 1.218 27 P CA -0.438 62.781 63.100 0.199 0.000 0.780 27 P CB 1.012 32.858 31.700 0.243 0.000 0.901 28 K N 2.137 122.670 120.400 0.222 0.000 2.152 28 K HA -0.163 4.151 4.320 -0.009 0.000 0.206 28 K C 1.614 178.309 176.600 0.159 0.000 1.048 28 K CA 1.733 58.114 56.287 0.158 0.000 0.933 28 K CB -0.959 31.634 32.500 0.155 0.000 0.721 28 K HN 0.323 nan 8.250 nan 0.000 0.447 29 A N 1.467 124.422 122.820 0.225 0.000 2.067 29 A HA 0.037 4.351 4.320 -0.009 0.000 0.219 29 A C 1.900 179.547 177.584 0.105 0.000 1.158 29 A CA 0.770 52.943 52.037 0.227 0.000 0.661 29 A CB -0.288 18.967 19.000 0.426 0.000 0.801 29 A HN 0.335 nan 8.150 nan 0.000 0.452 30 L N -0.160 121.060 121.223 -0.006 0.000 2.728 30 L HA 0.167 4.501 4.340 -0.009 0.000 0.238 30 L C -0.065 176.793 176.870 -0.019 0.000 1.143 30 L CA -0.407 54.383 54.840 -0.084 0.000 0.937 30 L CB 0.441 42.331 42.059 -0.282 0.000 1.225 30 L HN 0.010 nan 8.230 nan 0.000 0.507 31 V N 1.366 121.295 119.914 0.026 0.000 2.655 31 V HA -0.050 4.065 4.120 -0.009 0.000 0.300 31 V C 0.436 176.587 176.094 0.096 0.000 1.044 31 V CA 0.135 62.446 62.300 0.018 0.000 1.095 31 V CB 0.984 32.800 31.823 -0.012 0.000 0.952 31 V HN 0.364 nan 8.190 nan 0.000 0.485 32 Q N 3.515 123.379 119.800 0.106 0.000 2.256 32 Q HA 0.572 4.907 4.340 -0.009 0.000 0.254 32 Q C -0.624 175.530 176.000 0.256 0.000 0.916 32 Q CA -0.529 55.371 55.803 0.161 0.000 0.932 32 Q CB 1.953 30.747 28.738 0.093 0.000 1.207 32 Q HN 0.720 nan 8.270 nan 0.000 0.426 33 V N 0.241 120.289 119.914 0.224 0.000 2.540 33 V HA 0.464 4.579 4.120 -0.009 0.000 0.302 33 V C 0.049 176.188 176.094 0.074 0.000 1.035 33 V CA -0.954 61.384 62.300 0.063 0.000 0.873 33 V CB 1.614 33.357 31.823 -0.134 0.000 0.992 33 V HN 0.919 nan 8.190 nan 0.000 0.428 34 N N 3.146 121.830 118.700 -0.027 0.000 2.727 34 N HA -0.220 4.514 4.740 -0.009 0.000 0.249 34 N C 0.632 176.188 175.510 0.076 0.000 1.048 34 N CA 1.336 54.394 53.050 0.013 0.000 0.714 34 N CB -0.697 37.808 38.487 0.030 0.000 0.959 34 N HN 1.072 nan 8.380 nan 0.000 0.544 35 Q N -3.203 116.635 119.800 0.062 0.000 2.494 35 Q HA -0.245 4.090 4.340 -0.009 0.000 0.266 35 Q C -0.300 175.722 176.000 0.035 0.000 1.053 35 Q CA 1.818 57.647 55.803 0.045 0.000 1.029 35 Q CB -1.701 27.048 28.738 0.018 0.000 1.423 35 Q HN 0.853 nan 8.270 nan 0.000 0.516 36 K N 0.090 120.539 120.400 0.081 0.000 2.535 36 K HA 0.459 4.773 4.320 -0.009 0.000 0.250 36 K C -2.817 173.836 176.600 0.088 0.000 0.948 36 K CA -2.100 54.182 56.287 -0.007 0.000 0.796 36 K CB 2.111 34.462 32.500 -0.248 0.000 1.216 36 K HN -0.315 nan 8.250 nan 0.000 0.432 37 P HA -0.055 nan 4.420 nan 0.000 0.262 37 P C 0.678 178.082 177.300 0.174 0.000 1.182 37 P CA 0.167 63.323 63.100 0.092 0.000 0.761 37 P CB 0.523 32.263 31.700 0.067 0.000 0.795 38 L N 3.491 124.859 121.223 0.243 0.000 2.021 38 L HA -0.234 4.100 4.340 -0.009 0.000 0.215 38 L C 2.250 179.260 176.870 0.234 0.000 1.074 38 L CA 1.701 56.732 54.840 0.318 0.000 0.760 38 L CB -0.514 41.683 42.059 0.230 0.000 0.889 38 L HN 0.463 nan 8.230 nan 0.000 0.433 39 I N -0.400 120.254 120.570 0.139 0.000 2.454 39 I HA -0.295 3.869 4.170 -0.009 0.000 0.254 39 I C 2.334 178.427 176.117 -0.041 0.000 1.156 39 I CA 1.299 62.642 61.300 0.072 0.000 1.433 39 I CB -0.005 38.062 38.000 0.112 0.000 1.082 39 I HN 0.334 nan 8.210 nan 0.000 0.432 40 E N -0.236 119.930 120.200 -0.056 0.000 2.106 40 E HA -0.242 4.102 4.350 -0.009 0.000 0.192 40 E C 1.996 178.420 176.600 -0.294 0.000 0.984 40 E CA 1.399 57.680 56.400 -0.198 0.000 0.806 40 E CB -0.181 29.459 29.700 -0.101 0.000 0.750 40 E HN 0.595 nan 8.360 nan 0.000 0.458 41 Y N 1.422 121.588 120.300 -0.223 0.000 2.181 41 Y HA -0.234 4.310 4.550 -0.011 0.000 0.288 41 Y C 2.498 178.092 175.900 -0.512 0.000 1.146 41 Y CA 1.384 59.229 58.100 -0.425 0.000 1.164 41 Y CB -0.109 38.066 38.460 -0.475 0.000 0.982 41 Y HN 0.064 nan 8.280 nan 0.000 0.515 42 Q N -0.095 119.630 119.800 -0.125 0.000 2.046 42 Q HA -0.152 4.182 4.340 -0.009 0.000 0.200 42 Q C 2.304 178.216 176.000 -0.148 0.000 0.975 42 Q CA 1.772 57.547 55.803 -0.046 0.000 0.836 42 Q CB -0.303 28.443 28.738 0.013 0.000 0.896 42 Q HN 0.514 nan 8.270 nan 0.000 0.428 43 I N 1.052 121.453 120.570 -0.282 0.000 2.208 43 I HA -0.293 3.871 4.170 -0.009 0.000 0.245 43 I C 2.100 177.995 176.117 -0.370 0.000 1.097 43 I CA 1.367 62.412 61.300 -0.425 0.000 1.363 43 I CB -0.192 37.347 38.000 -0.768 0.000 1.051 43 I HN 0.250 nan 8.210 nan 0.000 0.413 44 E N 0.242 120.240 120.200 -0.335 0.000 2.106 44 E HA -0.180 4.165 4.350 -0.009 0.000 0.192 44 E C 2.240 178.864 176.600 0.040 0.000 0.984 44 E CA 1.098 57.407 56.400 -0.152 0.000 0.806 44 E CB -0.112 29.505 29.700 -0.139 0.000 0.750 44 E HN 0.476 nan 8.360 nan 0.000 0.458 45 F N 0.719 120.630 119.950 -0.066 0.000 2.134 45 F HA -0.227 4.298 4.527 -0.004 0.000 0.299 45 F C 2.204 177.980 175.800 -0.039 0.000 1.097 45 F CA 0.373 58.380 58.000 0.012 0.000 1.264 45 F CB 0.004 39.092 39.000 0.146 0.000 1.001 45 F HN 0.025 nan 8.300 nan 0.000 0.479 46 L N 0.167 121.384 121.223 -0.009 0.000 1.994 46 L HA -0.263 4.071 4.340 -0.009 0.000 0.208 46 L C 2.327 179.120 176.870 -0.128 0.000 1.071 46 L CA 1.552 56.236 54.840 -0.260 0.000 0.745 46 L CB -0.579 41.209 42.059 -0.452 0.000 0.892 46 L HN 0.026 nan 8.230 nan 0.000 0.431 47 K N -0.178 120.168 120.400 -0.091 0.000 2.148 47 K HA -0.198 4.117 4.320 -0.009 0.000 0.204 47 K C 1.945 178.543 176.600 -0.003 0.000 1.050 47 K CA 1.166 57.427 56.287 -0.043 0.000 0.942 47 K CB -0.127 32.359 32.500 -0.023 0.000 0.724 47 K HN 0.317 nan 8.250 nan 0.000 0.446 48 E N 0.784 121.000 120.200 0.028 0.000 2.204 48 E HA -0.115 4.230 4.350 -0.009 0.000 0.195 48 E C 1.197 177.807 176.600 0.016 0.000 0.990 48 E CA 0.914 57.340 56.400 0.044 0.000 0.821 48 E CB 0.307 30.065 29.700 0.096 0.000 0.750 48 E HN 0.053 nan 8.360 nan 0.000 0.477 49 K N -1.057 119.343 120.400 -0.001 0.000 2.387 49 K HA 0.144 4.459 4.320 -0.009 0.000 0.198 49 K C 0.845 177.435 176.600 -0.016 0.000 1.022 49 K CA 0.674 56.953 56.287 -0.014 0.000 1.128 49 K CB 1.287 33.775 32.500 -0.020 0.000 0.853 49 K HN 0.231 nan 8.250 nan 0.000 0.523 50 G N 1.892 110.682 108.800 -0.017 0.000 2.157 50 G HA2 -0.248 3.706 3.960 -0.009 0.000 0.248 50 G HA3 -0.248 3.706 3.960 -0.009 0.000 0.248 50 G C 0.175 175.064 174.900 -0.019 0.000 0.979 50 G CA -0.151 44.941 45.100 -0.013 0.000 0.650 50 G HN 0.310 nan 8.290 nan 0.000 0.529 51 I N 1.751 122.294 120.570 -0.045 0.000 2.241 51 I HA 0.234 4.398 4.170 -0.009 0.000 0.294 51 I C 0.741 176.815 176.117 -0.071 0.000 1.145 51 I CA -0.585 60.684 61.300 -0.052 0.000 1.261 51 I CB 0.443 38.381 38.000 -0.103 0.000 1.475 51 I HN -0.010 nan 8.210 nan 0.000 0.533 52 N N 2.396 121.072 118.700 -0.040 0.000 2.280 52 N HA -0.015 4.720 4.740 -0.009 0.000 0.192 52 N C 0.242 175.731 175.510 -0.036 0.000 1.109 52 N CA 0.269 53.297 53.050 -0.037 0.000 0.855 52 N CB 0.177 38.654 38.487 -0.017 0.000 0.974 52 N HN 0.456 nan 8.380 nan 0.000 0.482 53 D N 1.319 121.699 120.400 -0.033 0.000 2.479 53 D HA 0.263 4.898 4.640 -0.009 0.000 0.218 53 D C -0.637 175.634 176.300 -0.049 0.000 1.131 53 D CA -0.248 53.733 54.000 -0.032 0.000 0.916 53 D CB -0.087 40.701 40.800 -0.019 0.000 1.022 53 D HN 0.057 nan 8.370 nan 0.000 0.515 54 I N 4.328 124.860 120.570 -0.062 0.000 2.406 54 I HA 0.369 4.534 4.170 -0.009 0.000 0.290 54 I C 0.004 176.076 176.117 -0.075 0.000 0.999 54 I CA -0.820 60.430 61.300 -0.083 0.000 1.124 54 I CB 1.836 39.767 38.000 -0.114 0.000 1.289 54 I HN 0.146 nan 8.210 nan 0.000 0.441 55 I N 7.070 127.590 120.570 -0.083 0.000 2.406 55 I HA 0.460 4.625 4.170 -0.009 0.000 0.290 55 I C -0.483 175.576 176.117 -0.097 0.000 0.999 55 I CA -0.505 60.742 61.300 -0.087 0.000 1.124 55 I CB 1.696 39.637 38.000 -0.098 0.000 1.289 55 I HN 0.362 nan 8.210 nan 0.000 0.441 56 I N 6.454 126.964 120.570 -0.100 0.000 2.362 56 I HA 0.347 4.511 4.170 -0.009 0.000 0.289 56 I C -0.385 175.636 176.117 -0.160 0.000 0.994 56 I CA -0.851 60.375 61.300 -0.122 0.000 1.158 56 I CB 1.695 39.626 38.000 -0.115 0.000 1.315 56 I HN 0.293 nan 8.210 nan 0.000 0.451 57 I N 7.457 127.935 120.570 -0.154 0.000 2.337 57 I HA 0.209 4.374 4.170 -0.009 0.000 0.291 57 I C 0.360 176.353 176.117 -0.207 0.000 1.046 57 I CA -0.246 60.971 61.300 -0.139 0.000 1.324 57 I CB 0.701 38.641 38.000 -0.099 0.000 1.409 57 I HN 0.271 nan 8.210 nan 0.000 0.494 58 V N 3.420 123.209 119.914 -0.209 0.000 3.019 58 V HA 1.099 5.213 4.120 -0.009 0.000 0.317 58 V C 0.159 176.251 176.094 -0.004 0.000 1.094 58 V CA -0.036 62.064 62.300 -0.333 0.000 1.000 58 V CB 1.663 33.142 31.823 -0.574 0.000 1.060 58 V HN 0.814 nan 8.190 nan 0.000 0.443 59 G N 0.674 109.423 108.800 -0.084 0.000 3.410 59 G HA2 0.120 4.075 3.960 -0.009 0.000 0.127 59 G HA3 0.120 4.075 3.960 -0.009 0.000 0.127 59 G C -0.330 174.237 174.900 -0.555 0.000 1.332 59 G CA -0.033 45.018 45.100 -0.081 0.000 1.156 59 G HN 0.932 nan 8.290 nan 0.000 0.591 60 Y N 3.081 122.744 120.300 -1.061 0.000 2.650 60 Y HA 0.363 4.908 4.550 -0.010 0.000 0.331 60 Y C 1.234 177.044 175.900 -0.150 0.000 1.165 60 Y CA 0.110 57.812 58.100 -0.664 0.000 1.473 60 Y CB 0.054 38.319 38.460 -0.325 0.000 1.224 60 Y HN 0.361 nan 8.280 nan 0.000 0.533 61 L N 5.623 126.544 121.223 -0.504 0.000 3.737 61 L HA -0.417 3.917 4.340 -0.009 0.000 0.418 61 L C 1.675 178.512 176.870 -0.054 0.000 1.216 61 L CA 1.102 55.725 54.840 -0.362 0.000 0.915 61 L CB -1.346 40.374 42.059 -0.564 0.000 1.834 61 L HN 0.790 nan 8.230 nan 0.000 0.943 62 K N 0.509 120.884 120.400 -0.042 0.000 2.218 62 K HA -0.217 4.098 4.320 -0.009 0.000 0.205 62 K C 1.635 178.321 176.600 0.142 0.000 1.046 62 K CA 1.731 58.059 56.287 0.068 0.000 0.933 62 K CB -0.205 32.189 32.500 -0.177 0.000 0.728 62 K HN 0.692 nan 8.250 nan 0.000 0.454 63 E N 1.821 122.025 120.200 0.007 0.000 2.333 63 E HA -0.239 4.106 4.350 -0.009 0.000 0.198 63 E C 1.478 178.109 176.600 0.053 0.000 1.007 63 E CA 1.227 57.631 56.400 0.007 0.000 0.845 63 E CB -0.317 29.356 29.700 -0.045 0.000 0.766 63 E HN 0.625 nan 8.360 nan 0.000 0.507 64 Q N -0.656 119.171 119.800 0.046 0.000 2.435 64 Q HA 0.045 4.379 4.340 -0.009 0.000 0.207 64 Q C 1.242 177.258 176.000 0.026 0.000 0.956 64 Q CA 0.668 56.446 55.803 -0.041 0.000 0.917 64 Q CB -0.119 28.507 28.738 -0.186 0.000 0.997 64 Q HN 0.331 nan 8.270 nan 0.000 0.497 65 F N 0.468 120.470 119.950 0.087 0.000 2.664 65 F HA -0.023 4.497 4.527 -0.010 0.000 0.296 65 F C 1.613 177.429 175.800 0.026 0.000 1.125 65 F CA 0.170 58.216 58.000 0.076 0.000 1.444 65 F CB 0.255 39.252 39.000 -0.004 0.000 1.114 65 F HN -0.006 nan 8.300 nan 0.000 0.576 66 D N 0.293 120.827 120.400 0.222 0.000 2.133 66 D HA -0.284 4.351 4.640 -0.009 0.000 0.192 66 D C 2.030 178.384 176.300 0.089 0.000 1.001 66 D CA 1.944 56.016 54.000 0.120 0.000 0.844 66 D CB -0.795 40.057 40.800 0.087 0.000 0.944 66 D HN 0.532 nan 8.370 nan 0.000 0.447 67 Y N 0.419 120.719 120.300 0.001 0.000 2.384 67 Y HA -0.100 4.444 4.550 -0.009 0.000 0.289 67 Y C 2.065 177.956 175.900 -0.015 0.000 1.152 67 Y CA 0.662 58.747 58.100 -0.025 0.000 1.258 67 Y CB -0.766 37.663 38.460 -0.053 0.000 0.979 67 Y HN -0.057 nan 8.280 nan 0.000 0.549 68 L N 0.575 121.372 121.223 -0.709 0.000 2.275 68 L HA -0.122 4.213 4.340 -0.009 0.000 0.215 68 L C 2.398 179.172 176.870 -0.161 0.000 1.119 68 L CA 1.196 55.731 54.840 -0.509 0.000 0.790 68 L CB -0.460 41.398 42.059 -0.334 0.000 0.919 68 L HN 0.238 nan 8.230 nan 0.000 0.443 69 K N 0.236 120.573 120.400 -0.104 0.000 2.026 69 K HA -0.185 4.130 4.320 -0.009 0.000 0.208 69 K C 1.896 178.463 176.600 -0.054 0.000 1.048 69 K CA 1.454 57.712 56.287 -0.048 0.000 0.929 69 K CB -0.068 32.415 32.500 -0.028 0.000 0.713 69 K HN 0.326 nan 8.250 nan 0.000 0.439 70 E N 0.477 120.637 120.200 -0.068 0.000 2.299 70 E HA -0.089 4.256 4.350 -0.009 0.000 0.193 70 E C 1.851 178.375 176.600 -0.127 0.000 0.998 70 E CA 0.449 56.807 56.400 -0.070 0.000 0.851 70 E CB 0.290 29.963 29.700 -0.045 0.000 0.795 70 E HN 0.157 nan 8.360 nan 0.000 0.492 71 K N -0.357 119.915 120.400 -0.213 0.000 2.116 71 K HA -0.093 4.222 4.320 -0.009 0.000 0.203 71 K C 0.740 176.991 176.600 -0.582 0.000 1.052 71 K CA 1.184 57.211 56.287 -0.433 0.000 0.952 71 K CB 0.244 32.385 32.500 -0.599 0.000 0.729 71 K HN 0.150 nan 8.250 nan 0.000 0.446 72 Y N -2.041 118.196 120.300 -0.105 0.000 2.448 72 Y HA 0.254 4.798 4.550 -0.010 0.000 0.257 72 Y C 0.889 176.743 175.900 -0.076 0.000 1.089 72 Y CA -0.107 57.939 58.100 -0.090 0.000 1.245 72 Y CB 1.884 40.278 38.460 -0.110 0.000 1.282 72 Y HN 0.200 nan 8.280 nan 0.000 0.529 73 G N 1.558 110.389 108.800 0.052 0.000 2.137 73 G HA2 -0.270 3.685 3.960 -0.009 0.000 0.237 73 G HA3 -0.270 3.685 3.960 -0.009 0.000 0.237 73 G C 0.139 175.045 174.900 0.011 0.000 1.002 73 G CA 0.124 45.234 45.100 0.018 0.000 0.702 73 G HN 0.407 nan 8.290 nan 0.000 0.515 74 V N -2.738 117.187 119.914 0.019 0.000 3.133 74 V HA 0.780 4.895 4.120 -0.009 0.000 0.305 74 V C 0.689 176.768 176.094 -0.024 0.000 1.084 74 V CA -0.973 61.320 62.300 -0.012 0.000 1.089 74 V CB 1.105 32.917 31.823 -0.018 0.000 1.073 74 V HN 0.369 nan 8.190 nan 0.000 0.477 75 R N 2.131 122.608 120.500 -0.038 0.000 2.460 75 R HA 0.692 5.026 4.340 -0.009 0.000 0.303 75 R C -1.099 175.171 176.300 -0.050 0.000 0.968 75 R CA -0.710 55.366 56.100 -0.040 0.000 0.889 75 R CB 1.697 31.969 30.300 -0.046 0.000 1.123 75 R HN 0.723 nan 8.270 nan 0.000 0.455 76 L N 3.019 124.216 121.223 -0.043 0.000 2.307 76 L HA 0.554 4.889 4.340 -0.009 0.000 0.284 76 L C -0.599 176.247 176.870 -0.039 0.000 1.023 76 L CA -1.087 53.719 54.840 -0.057 0.000 0.810 76 L CB 1.941 43.971 42.059 -0.048 0.000 1.231 76 L HN 0.252 nan 8.230 nan 0.000 0.423 77 V N 3.415 123.300 119.914 -0.048 0.000 2.407 77 V HA 0.285 4.400 4.120 -0.009 0.000 0.291 77 V C -0.406 175.724 176.094 0.060 0.000 1.018 77 V CA -0.484 61.809 62.300 -0.012 0.000 0.842 77 V CB 1.763 33.543 31.823 -0.070 0.000 0.996 77 V HN 0.505 nan 8.190 nan 0.000 0.426 78 F N 5.156 125.070 119.950 -0.061 0.000 2.467 78 F HA 0.407 4.928 4.527 -0.010 0.000 0.362 78 F C 0.570 176.387 175.800 0.028 0.000 1.090 78 F CA -0.113 57.872 58.000 -0.024 0.000 1.202 78 F CB 0.612 39.616 39.000 0.006 0.000 1.113 78 F HN 0.591 nan 8.300 nan 0.000 0.541 79 N N 6.008 124.614 118.700 -0.157 0.000 2.621 79 N HA 0.038 4.773 4.740 -0.009 0.000 0.237 79 N C 0.341 175.621 175.510 -0.384 0.000 0.997 79 N CA -0.680 52.248 53.050 -0.203 0.000 0.918 79 N CB 0.484 39.005 38.487 0.057 0.000 1.122 79 N HN 0.742 nan 8.380 nan 0.000 0.510 80 D N 2.094 122.039 120.400 -0.759 0.000 2.371 80 D HA -0.081 4.553 4.640 -0.009 0.000 0.221 80 D C -0.093 176.072 176.300 -0.226 0.000 0.986 80 D CA 0.533 54.205 54.000 -0.548 0.000 0.899 80 D CB 0.356 40.857 40.800 -0.498 0.000 0.902 80 D HN 0.244 nan 8.370 nan 0.000 0.530 81 K N 0.767 121.059 120.400 -0.181 0.000 2.437 81 K HA 0.024 4.338 4.320 -0.009 0.000 0.205 81 K C 1.336 177.814 176.600 -0.204 0.000 1.026 81 K CA -0.359 55.679 56.287 -0.414 0.000 1.153 81 K CB -0.897 31.051 32.500 -0.920 0.000 0.863 81 K HN 0.444 nan 8.250 nan 0.000 0.502 82 Y N -0.369 119.934 120.300 0.005 0.000 2.298 82 Y HA -0.175 4.369 4.550 -0.009 0.000 0.287 82 Y C 1.743 177.683 175.900 0.067 0.000 1.164 82 Y CA 1.310 59.464 58.100 0.089 0.000 1.229 82 Y CB -0.447 38.096 38.460 0.137 0.000 0.977 82 Y HN 0.011 nan 8.280 nan 0.000 0.538 83 A N -0.194 122.230 122.820 -0.661 0.000 2.169 83 A HA 0.061 4.375 4.320 -0.009 0.000 0.210 83 A C 1.511 178.958 177.584 -0.228 0.000 1.168 83 A CA 0.686 52.476 52.037 -0.411 0.000 0.813 83 A CB -0.127 18.511 19.000 -0.605 0.000 0.861 83 A HN 0.495 nan 8.150 nan 0.000 0.481 84 D N -1.156 119.080 120.400 -0.273 0.000 2.269 84 D HA 0.091 4.725 4.640 -0.009 0.000 0.220 84 D C -0.163 176.174 176.300 0.061 0.000 0.962 84 D CA 0.833 54.723 54.000 -0.183 0.000 0.884 84 D CB -0.123 40.443 40.800 -0.390 0.000 1.023 84 D HN 0.358 nan 8.370 nan 0.000 0.484 85 Y N 0.869 121.135 120.300 -0.057 0.000 2.488 85 Y HA 0.326 4.870 4.550 -0.010 0.000 0.325 85 Y C 1.067 177.016 175.900 0.081 0.000 1.204 85 Y CA -1.663 56.438 58.100 0.001 0.000 1.229 85 Y CB 0.066 38.575 38.460 0.082 0.000 1.274 85 Y HN -0.237 nan 8.280 nan 0.000 0.493 86 N N 1.041 119.889 118.700 0.247 0.000 2.347 86 N HA -0.073 4.662 4.740 -0.009 0.000 0.253 86 N C 0.829 176.547 175.510 0.346 0.000 1.274 86 N CA 0.008 53.158 53.050 0.166 0.000 0.941 86 N CB 0.381 38.827 38.487 -0.067 0.000 1.200 86 N HN 0.738 nan 8.380 nan 0.000 0.514 87 N N 0.586 119.494 118.700 0.347 0.000 2.609 87 N HA -0.150 4.584 4.740 -0.009 0.000 0.190 87 N C 1.332 177.124 175.510 0.471 0.000 1.157 87 N CA 0.511 53.804 53.050 0.406 0.000 0.918 87 N CB -0.765 37.961 38.487 0.399 0.000 0.978 87 N HN 0.571 nan 8.380 nan 0.000 0.448 88 F N 0.551 120.723 119.950 0.370 0.000 2.171 88 F HA -0.141 4.381 4.527 -0.009 0.000 0.300 88 F C 2.034 178.052 175.800 0.363 0.000 1.090 88 F CA 0.949 59.182 58.000 0.387 0.000 1.293 88 F CB -0.493 38.717 39.000 0.351 0.000 1.013 88 F HN 0.038 nan 8.300 nan 0.000 0.486 89 Y N 0.820 121.378 120.300 0.430 0.000 2.293 89 Y HA -0.103 4.442 4.550 -0.008 0.000 0.291 89 Y C 2.577 178.541 175.900 0.107 0.000 1.137 89 Y CA 1.419 59.687 58.100 0.280 0.000 1.202 89 Y CB -0.804 37.998 38.460 0.570 0.000 0.990 89 Y HN 0.126 nan 8.280 nan 0.000 0.537 90 S N -0.044 115.708 115.700 0.086 0.000 2.368 90 S HA -0.171 4.293 4.470 -0.009 0.000 0.225 90 S C 1.884 176.358 174.600 -0.210 0.000 1.030 90 S CA 1.437 59.603 58.200 -0.057 0.000 0.999 90 S CB -0.619 62.612 63.200 0.053 0.000 0.844 90 S HN 0.431 nan 8.310 nan 0.000 0.459 91 L N 0.495 121.589 121.223 -0.215 0.000 2.156 91 L HA 0.058 4.393 4.340 -0.009 0.000 0.208 91 L C 1.897 178.510 176.870 -0.428 0.000 1.095 91 L CA 1.492 56.127 54.840 -0.342 0.000 0.770 91 L CB -0.858 40.996 42.059 -0.343 0.000 0.914 91 L HN 0.358 nan 8.230 nan 0.000 0.439 92 Y N -0.079 119.842 120.300 -0.632 0.000 2.165 92 Y HA -0.279 4.266 4.550 -0.009 0.000 0.286 92 Y C 2.181 177.729 175.900 -0.586 0.000 1.155 92 Y CA 2.036 59.709 58.100 -0.712 0.000 1.164 92 Y CB -0.358 37.568 38.460 -0.890 0.000 0.978 92 Y HN 0.186 nan 8.280 nan 0.000 0.513 93 L N -0.244 120.621 121.223 -0.597 0.000 2.261 93 L HA -0.153 4.182 4.340 -0.009 0.000 0.216 93 L C 1.411 178.025 176.870 -0.426 0.000 1.114 93 L CA 1.272 55.807 54.840 -0.508 0.000 0.777 93 L CB -0.483 41.322 42.059 -0.423 0.000 0.910 93 L HN 0.367 nan 8.230 nan 0.000 0.440 94 V N -4.364 115.302 119.914 -0.412 0.000 2.991 94 V HA 0.111 4.226 4.120 -0.009 0.000 0.355 94 V C 1.685 177.570 176.094 -0.349 0.000 1.384 94 V CA -0.389 61.715 62.300 -0.328 0.000 1.171 94 V CB -0.087 31.583 31.823 -0.256 0.000 1.190 94 V HN 0.361 nan 8.190 nan 0.000 0.540 95 K N 0.619 120.749 120.400 -0.450 0.000 2.113 95 K HA -0.176 4.139 4.320 -0.009 0.000 0.208 95 K C 1.304 177.724 176.600 -0.299 0.000 1.047 95 K CA 2.091 58.137 56.287 -0.402 0.000 0.928 95 K CB -0.250 31.953 32.500 -0.496 0.000 0.716 95 K HN 0.477 nan 8.250 nan 0.000 0.446 96 E N 1.001 121.034 120.200 -0.278 0.000 2.516 96 E HA -0.070 4.275 4.350 -0.009 0.000 0.199 96 E C 1.071 177.570 176.600 -0.168 0.000 1.069 96 E CA 0.595 56.875 56.400 -0.201 0.000 0.876 96 E CB 0.157 29.750 29.700 -0.178 0.000 0.843 96 E HN 0.511 nan 8.360 nan 0.000 0.530 97 E N 0.038 120.126 120.200 -0.185 0.000 2.481 97 E HA 0.012 4.357 4.350 -0.009 0.000 0.198 97 E C 1.720 178.226 176.600 -0.156 0.000 1.027 97 E CA -0.203 56.106 56.400 -0.152 0.000 0.900 97 E CB 0.159 29.768 29.700 -0.151 0.000 0.993 97 E HN 0.111 nan 8.360 nan 0.000 0.482 98 L N 1.764 122.873 121.223 -0.189 0.000 2.079 98 L HA -0.024 4.310 4.340 -0.009 0.000 0.210 98 L C 0.927 177.705 176.870 -0.155 0.000 1.081 98 L CA 1.007 55.729 54.840 -0.196 0.000 0.752 98 L CB -0.685 41.229 42.059 -0.242 0.000 0.896 98 L HN -0.072 nan 8.230 nan 0.000 0.433 99 A N 0.798 123.538 122.820 -0.134 0.000 2.561 99 A HA 0.044 4.359 4.320 -0.009 0.000 0.251 99 A C 0.650 178.153 177.584 -0.134 0.000 1.062 99 A CA 0.515 52.481 52.037 -0.118 0.000 0.761 99 A CB -0.583 18.367 19.000 -0.083 0.000 0.986 99 A HN 0.639 nan 8.150 nan 0.000 0.510 100 N N -0.091 118.470 118.700 -0.231 0.000 2.735 100 N HA -0.152 4.583 4.740 -0.009 0.000 0.248 100 N C -0.189 175.212 175.510 -0.182 0.000 1.083 100 N CA 1.470 54.386 53.050 -0.224 0.000 0.703 100 N CB -1.249 37.272 38.487 0.056 0.000 1.005 100 N HN 0.862 nan 8.380 nan 0.000 0.550 101 S N -0.688 114.778 115.700 -0.390 0.000 2.542 101 S HA 0.631 5.096 4.470 -0.009 0.000 0.293 101 S C -0.661 173.860 174.600 -0.132 0.000 1.089 101 S CA -0.603 57.521 58.200 -0.126 0.000 0.961 101 S CB 1.152 64.304 63.200 -0.080 0.000 1.062 101 S HN 0.171 nan 8.310 nan 0.000 0.483 102 Y N 1.678 122.059 120.300 0.135 0.000 2.301 102 Y HA 0.537 5.079 4.550 -0.013 0.000 0.325 102 Y C 0.160 176.119 175.900 0.098 0.000 1.203 102 Y CA -0.272 57.952 58.100 0.207 0.000 1.255 102 Y CB 1.375 39.941 38.460 0.178 0.000 1.232 102 Y HN 0.372 nan 8.280 nan 0.000 0.501 103 V N 5.334 125.438 119.914 0.316 0.000 2.444 103 V HA 0.438 4.552 4.120 -0.009 0.000 0.294 103 V C -0.548 175.704 176.094 0.262 0.000 1.022 103 V CA -0.799 61.576 62.300 0.125 0.000 0.850 103 V CB 1.313 33.065 31.823 -0.117 0.000 0.992 103 V HN 0.516 nan 8.190 nan 0.000 0.426 104 I N 3.455 124.130 120.570 0.176 0.000 2.498 104 I HA 0.455 4.620 4.170 -0.009 0.000 0.290 104 I C -0.719 175.507 176.117 0.182 0.000 1.032 104 I CA -0.608 60.825 61.300 0.222 0.000 1.073 104 I CB 2.183 40.293 38.000 0.183 0.000 1.251 104 I HN 0.435 nan 8.210 nan 0.000 0.426 105 D N 4.161 124.692 120.400 0.219 0.000 2.304 105 D HA 0.281 4.916 4.640 -0.009 0.000 0.250 105 D C 0.708 177.108 176.300 0.167 0.000 1.107 105 D CA -0.028 54.087 54.000 0.192 0.000 0.885 105 D CB 1.988 42.905 40.800 0.196 0.000 1.192 105 D HN 0.645 nan 8.370 nan 0.000 0.436 106 A N 2.245 125.158 122.820 0.155 0.000 2.208 106 A HA -0.074 4.240 4.320 -0.009 0.000 0.209 106 A C 0.743 178.428 177.584 0.168 0.000 1.161 106 A CA 0.317 52.448 52.037 0.158 0.000 0.782 106 A CB -0.083 19.021 19.000 0.172 0.000 0.816 106 A HN 0.486 nan 8.150 nan 0.000 0.477 107 D N -0.389 120.111 120.400 0.167 0.000 2.561 107 D HA 0.134 4.769 4.640 -0.009 0.000 0.232 107 D C -0.510 175.903 176.300 0.188 0.000 1.198 107 D CA -0.353 53.750 54.000 0.171 0.000 0.826 107 D CB -0.374 40.519 40.800 0.155 0.000 0.992 107 D HN 0.061 nan 8.370 nan 0.000 0.490 108 N N 0.221 119.035 118.700 0.189 0.000 2.272 108 N HA 0.249 4.984 4.740 -0.009 0.000 0.305 108 N C -1.701 173.927 175.510 0.197 0.000 1.103 108 N CA -0.679 52.499 53.050 0.212 0.000 0.791 108 N CB 1.638 40.236 38.487 0.185 0.000 1.356 108 N HN 0.167 nan 8.380 nan 0.000 0.486 109 Y N 1.606 121.956 120.300 0.083 0.000 2.331 109 Y HA 0.465 5.011 4.550 -0.007 0.000 0.338 109 Y C -0.713 175.147 175.900 -0.067 0.000 0.976 109 Y CA -0.780 57.251 58.100 -0.116 0.000 1.137 109 Y CB 0.670 38.939 38.460 -0.318 0.000 1.172 109 Y HN 0.354 nan 8.280 nan 0.000 0.478 110 L N 7.828 128.701 121.223 -0.583 0.000 2.261 110 L HA 0.231 4.566 4.340 -0.009 0.000 0.289 110 L C 0.176 176.845 176.870 -0.335 0.000 1.059 110 L CA -0.194 54.509 54.840 -0.229 0.000 0.816 110 L CB 0.451 42.538 42.059 0.048 0.000 1.191 110 L HN 0.773 nan 8.230 nan 0.000 0.431 111 F N 1.500 121.443 119.950 -0.012 0.000 2.456 111 F HA 0.085 4.605 4.527 -0.011 0.000 0.298 111 F C 1.166 177.026 175.800 0.100 0.000 1.104 111 F CA 0.901 58.957 58.000 0.094 0.000 1.435 111 F CB 0.198 39.298 39.000 0.167 0.000 1.078 111 F HN 0.351 nan 8.300 nan 0.000 0.546 112 K N -0.052 120.450 120.400 0.169 0.000 2.426 112 K HA 0.237 4.552 4.320 -0.009 0.000 0.251 112 K C -0.889 175.445 176.600 -0.444 0.000 0.941 112 K CA -0.916 55.331 56.287 -0.066 0.000 0.808 112 K CB 2.152 34.627 32.500 -0.041 0.000 1.265 112 K HN -0.180 nan 8.250 nan 0.000 0.432 116 R N 0.693 121.235 120.500 0.070 0.000 2.707 116 R HA 0.562 4.897 4.340 -0.009 0.000 0.272 116 R C -0.541 175.805 176.300 0.077 0.000 1.011 116 R CA -1.020 55.108 56.100 0.047 0.000 0.893 116 R CB 1.665 31.976 30.300 0.018 0.000 1.233 116 R HN 0.508 nan 8.270 nan 0.000 0.464 117 N N 0.079 118.792 118.700 0.022 0.000 2.251 117 N HA -0.053 4.681 4.740 -0.009 0.000 0.217 117 N C -0.398 175.090 175.510 -0.036 0.000 1.124 117 N CA -0.104 52.956 53.050 0.017 0.000 0.843 117 N CB 0.160 38.662 38.487 0.024 0.000 1.024 117 N HN 0.701 nan 8.380 nan 0.000 0.501 118 D N -0.850 119.507 120.400 -0.072 0.000 2.535 118 D HA 0.127 4.762 4.640 -0.009 0.000 0.229 118 D C -0.107 176.109 176.300 -0.140 0.000 1.238 118 D CA -0.592 53.359 54.000 -0.082 0.000 0.824 118 D CB -0.232 40.536 40.800 -0.054 0.000 1.045 118 D HN -0.025 nan 8.370 nan 0.000 0.500 119 L N 1.848 122.904 121.223 -0.279 0.000 2.453 119 L HA 0.240 4.575 4.340 -0.009 0.000 0.272 119 L C 1.532 178.260 176.870 -0.236 0.000 1.182 119 L CA 0.731 55.345 54.840 -0.376 0.000 0.858 119 L CB 1.271 42.819 42.059 -0.851 0.000 1.120 119 L HN 0.198 nan 8.230 nan 0.000 0.474 120 T N 0.401 114.888 114.554 -0.112 0.000 3.084 120 T HA 0.296 4.641 4.350 -0.009 0.000 0.270 120 T C 0.308 175.033 174.700 0.041 0.000 1.008 120 T CA -0.501 61.593 62.100 -0.010 0.000 0.900 120 T CB -0.097 68.749 68.868 -0.037 0.000 1.084 120 T HN 0.603 nan 8.240 nan 0.000 0.538 121 R N -0.254 120.277 120.500 0.052 0.000 2.680 121 R HA 0.614 4.949 4.340 -0.009 0.000 0.269 121 R C -1.508 174.874 176.300 0.136 0.000 1.026 121 R CA -0.690 55.457 56.100 0.079 0.000 0.889 121 R CB 0.824 31.082 30.300 -0.071 0.000 1.241 121 R HN -0.040 nan 8.270 nan 0.000 0.463 122 S N 1.151 116.905 115.700 0.090 0.000 2.546 122 S HA 0.177 4.641 4.470 -0.009 0.000 0.290 122 S C -0.465 173.986 174.600 -0.248 0.000 1.290 122 S CA 0.262 58.348 58.200 -0.189 0.000 1.069 122 S CB 0.640 63.752 63.200 -0.146 0.000 0.846 122 S HN 0.529 nan 8.310 nan 0.000 0.495 123 T N 2.968 117.229 114.554 -0.488 0.000 2.912 123 T HA 0.411 4.756 4.350 -0.009 0.000 0.299 123 T C -1.452 172.944 174.700 -0.508 0.000 1.052 123 T CA -0.410 61.437 62.100 -0.421 0.000 0.996 123 T CB 0.731 69.338 68.868 -0.436 0.000 1.070 123 T HN 0.410 nan 8.240 nan 0.000 0.465 124 Y N 1.364 121.504 120.300 -0.266 0.000 2.328 124 Y HA 0.529 5.074 4.550 -0.009 0.000 0.337 124 Y C -0.476 175.328 175.900 -0.160 0.000 0.966 124 Y CA -1.406 56.658 58.100 -0.060 0.000 1.136 124 Y CB 0.720 39.190 38.460 0.016 0.000 1.170 124 Y HN 0.570 nan 8.280 nan 0.000 0.470 125 F N 2.381 122.453 119.950 0.204 0.000 2.375 125 F HA 0.310 4.830 4.527 -0.013 0.000 0.362 125 F C 0.613 176.492 175.800 0.132 0.000 1.129 125 F CA -0.131 57.937 58.000 0.113 0.000 1.154 125 F CB 0.941 39.985 39.000 0.074 0.000 1.205 125 F HN 0.276 nan 8.300 nan 0.000 0.513 126 S N 3.954 119.764 115.700 0.183 0.000 2.473 126 S HA 0.747 5.211 4.470 -0.009 0.000 0.307 126 S C -0.638 174.058 174.600 0.160 0.000 1.094 126 S CA -0.751 57.545 58.200 0.160 0.000 1.070 126 S CB 0.813 64.087 63.200 0.122 0.000 1.019 126 S HN 0.435 nan 8.310 nan 0.000 0.480 127 V N 3.712 123.717 119.914 0.152 0.000 2.713 127 V HA 0.635 4.749 4.120 -0.009 0.000 0.307 127 V C -0.625 175.584 176.094 0.191 0.000 1.052 127 V CA -1.025 61.372 62.300 0.162 0.000 0.967 127 V CB 0.925 32.823 31.823 0.126 0.000 1.019 127 V HN 0.872 nan 8.190 nan 0.000 0.459 128 Y N 3.573 123.934 120.300 0.101 0.000 2.304 128 Y HA 0.750 5.294 4.550 -0.010 0.000 0.328 128 Y C 0.108 176.064 175.900 0.093 0.000 1.123 128 Y CA -0.294 57.874 58.100 0.115 0.000 1.218 128 Y CB 0.771 39.294 38.460 0.105 0.000 1.207 128 Y HN 0.715 nan 8.280 nan 0.000 0.495 129 R N 4.383 124.560 120.500 -0.538 0.000 2.771 129 R HA 0.419 4.754 4.340 -0.009 0.000 0.274 129 R C -1.163 174.841 176.300 -0.492 0.000 0.987 129 R CA -0.965 54.919 56.100 -0.360 0.000 0.908 129 R CB 2.097 32.310 30.300 -0.144 0.000 1.213 129 R HN 0.854 nan 8.270 nan 0.000 0.468 130 E N 0.399 120.464 120.200 -0.224 0.000 2.339 130 E HA 0.256 4.601 4.350 -0.009 0.000 0.262 130 E C -0.924 175.658 176.600 -0.030 0.000 0.934 130 E CA -0.794 55.538 56.400 -0.114 0.000 0.802 130 E CB 1.334 31.027 29.700 -0.012 0.000 1.275 130 E HN 0.416 nan 8.360 nan 0.000 0.427 131 D N 0.074 120.473 120.400 -0.001 0.000 2.708 131 D HA -0.174 4.460 4.640 -0.009 0.000 0.236 131 D C -0.429 175.889 176.300 0.029 0.000 1.146 131 D CA 0.563 54.573 54.000 0.016 0.000 0.662 131 D CB -1.878 38.930 40.800 0.012 0.000 1.059 131 D HN 0.277 nan 8.370 nan 0.000 0.428 132 C N -0.006 119.331 119.300 0.062 0.000 2.656 132 C HA 0.417 4.871 4.460 -0.009 0.000 0.391 132 C C 1.266 176.314 174.990 0.097 0.000 1.300 132 C CA 0.209 59.286 59.018 0.098 0.000 2.302 132 C CB 1.105 29.003 27.740 0.263 0.000 2.655 132 C HN 0.339 nan 8.230 nan 0.000 0.656 133 T N 2.233 116.829 114.554 0.071 0.000 3.143 133 T HA 0.298 4.643 4.350 -0.009 0.000 0.312 133 T C -0.035 174.696 174.700 0.053 0.000 0.986 133 T CA -0.381 61.759 62.100 0.067 0.000 1.024 133 T CB 0.494 69.388 68.868 0.043 0.000 1.030 133 T HN 0.870 nan 8.240 nan 0.000 0.448 134 N N 1.396 120.151 118.700 0.092 0.000 2.741 134 N HA -0.154 4.580 4.740 -0.009 0.000 0.251 134 N C -0.051 175.473 175.510 0.022 0.000 1.112 134 N CA 0.742 53.845 53.050 0.089 0.000 0.750 134 N CB -0.264 38.254 38.487 0.052 0.000 1.119 134 N HN 0.549 nan 8.380 nan 0.000 0.561 135 E N -0.418 119.770 120.200 -0.019 0.000 2.312 135 E HA 0.289 4.634 4.350 -0.009 0.000 0.259 135 E C -0.055 176.463 176.600 -0.136 0.000 1.122 135 E CA 0.001 56.254 56.400 -0.246 0.000 0.922 135 E CB 0.634 30.046 29.700 -0.481 0.000 1.109 135 E HN 0.125 nan 8.360 nan 0.000 0.442 136 W N 0.607 121.552 121.300 -0.591 0.000 2.606 136 W HA 0.408 5.062 4.660 -0.010 0.000 0.332 136 W C -0.567 175.564 176.519 -0.647 0.000 1.052 136 W CA -0.870 56.218 57.345 -0.428 0.000 1.223 136 W CB 0.415 29.711 29.460 -0.273 0.000 1.383 136 W HN 0.328 nan 8.180 nan 0.000 0.524 137 F N 2.024 122.039 119.950 0.109 0.000 2.538 137 F HA 0.579 5.101 4.527 -0.009 0.000 0.325 137 F C 0.023 175.842 175.800 0.033 0.000 1.066 137 F CA -1.207 56.825 58.000 0.052 0.000 0.946 137 F CB 0.982 40.001 39.000 0.033 0.000 1.199 137 F HN -0.245 nan 8.300 nan 0.000 0.473 138 L N 2.745 124.124 121.223 0.259 0.000 2.275 138 L HA 0.518 4.852 4.340 -0.009 0.000 0.288 138 L C -0.752 176.320 176.870 0.338 0.000 1.046 138 L CA -0.801 54.182 54.840 0.237 0.000 0.805 138 L CB 1.275 43.461 42.059 0.212 0.000 1.193 138 L HN 0.309 nan 8.230 nan 0.000 0.426 139 V N 4.756 124.815 119.914 0.241 0.000 2.350 139 V HA 0.455 4.570 4.120 -0.009 0.000 0.276 139 V C -0.641 175.595 176.094 0.236 0.000 1.028 139 V CA -0.411 61.977 62.300 0.147 0.000 0.860 139 V CB 0.596 32.454 31.823 0.059 0.000 0.990 139 V HN 0.663 nan 8.190 nan 0.000 0.453 140 Y N 2.733 123.044 120.300 0.020 0.000 2.638 140 Y HA 0.911 5.457 4.550 -0.008 0.000 0.335 140 Y C 0.152 176.024 175.900 -0.047 0.000 1.155 140 Y CA -0.660 57.438 58.100 -0.003 0.000 1.046 140 Y CB 1.332 39.813 38.460 0.036 0.000 1.303 140 Y HN 0.624 nan 8.280 nan 0.000 0.460 141 G N 0.067 108.902 108.800 0.058 0.000 3.008 141 G HA2 0.245 4.200 3.960 -0.009 0.000 0.181 141 G HA3 0.245 4.200 3.960 -0.009 0.000 0.181 141 G C -0.420 174.389 174.900 -0.152 0.000 1.309 141 G CA -0.375 44.678 45.100 -0.078 0.000 1.009 141 G HN 0.651 nan 8.290 nan 0.000 0.584 142 D N 0.583 120.883 120.400 -0.166 0.000 2.218 142 D HA -0.083 4.551 4.640 -0.009 0.000 0.204 142 D C 1.572 177.706 176.300 -0.277 0.000 0.976 142 D CA 1.344 55.199 54.000 -0.242 0.000 0.853 142 D CB 0.005 40.742 40.800 -0.106 0.000 0.939 142 D HN 0.489 nan 8.370 nan 0.000 0.481 143 D N -1.077 119.266 120.400 -0.095 0.000 2.339 143 D HA -0.130 4.505 4.640 -0.009 0.000 0.217 143 D C 0.251 176.709 176.300 0.263 0.000 1.050 143 D CA -0.371 53.685 54.000 0.095 0.000 0.856 143 D CB -0.671 40.222 40.800 0.155 0.000 0.922 143 D HN 0.215 nan 8.370 nan 0.000 0.518 144 Y N -0.894 119.547 120.300 0.234 0.000 4.604 144 Y HA -0.301 4.246 4.550 -0.006 0.000 0.230 144 Y C 0.534 176.488 175.900 0.090 0.000 1.066 144 Y CA 0.724 58.925 58.100 0.168 0.000 1.990 144 Y CB -2.074 36.435 38.460 0.082 0.000 1.619 144 Y HN 0.084 nan 8.280 nan 0.000 0.649 145 K N 1.248 121.730 120.400 0.137 0.000 2.276 145 K HA 0.469 4.783 4.320 -0.009 0.000 0.283 145 K C -0.039 176.523 176.600 -0.063 0.000 1.044 145 K CA -0.373 55.779 56.287 -0.226 0.000 0.944 145 K CB 0.728 33.074 32.500 -0.257 0.000 1.012 145 K HN -0.027 nan 8.250 nan 0.000 0.472 146 V N 5.704 125.559 119.914 -0.098 0.000 2.450 146 V HA -0.044 4.070 4.120 -0.009 0.000 0.281 146 V C 1.003 177.124 176.094 0.044 0.000 1.019 146 V CA 0.108 62.442 62.300 0.056 0.000 1.062 146 V CB 1.077 32.974 31.823 0.122 0.000 0.979 146 V HN 0.845 nan 8.190 nan 0.000 0.477 147 Q N 2.141 121.986 119.800 0.075 0.000 2.339 147 Q HA 0.212 4.547 4.340 -0.009 0.000 0.205 147 Q C 0.352 176.374 176.000 0.038 0.000 0.925 147 Q CA 0.608 56.436 55.803 0.043 0.000 0.898 147 Q CB 0.472 29.231 28.738 0.036 0.000 1.013 147 Q HN 0.876 nan 8.270 nan 0.000 0.504 148 D N -1.467 118.965 120.400 0.052 0.000 2.694 148 D HA 0.407 5.041 4.640 -0.009 0.000 0.260 148 D C -1.505 174.816 176.300 0.035 0.000 1.250 148 D CA -0.499 53.517 54.000 0.026 0.000 0.763 148 D CB 1.439 42.238 40.800 -0.002 0.000 1.311 148 D HN -0.130 nan 8.370 nan 0.000 0.420 149 I N 2.310 122.872 120.570 -0.014 0.000 2.478 149 I HA 0.473 4.637 4.170 -0.009 0.000 0.287 149 I C -0.183 175.858 176.117 -0.127 0.000 1.042 149 I CA -0.694 60.585 61.300 -0.034 0.000 1.067 149 I CB 1.583 39.559 38.000 -0.040 0.000 1.233 149 I HN 0.330 nan 8.210 nan 0.000 0.431 150 I N 4.087 124.625 120.570 -0.054 0.000 3.108 150 I HA 0.596 4.761 4.170 -0.009 0.000 0.312 150 I C 0.401 176.507 176.117 -0.017 0.000 1.095 150 I CA -0.692 60.552 61.300 -0.093 0.000 1.000 150 I CB 2.207 40.192 38.000 -0.026 0.000 1.229 150 I HN 0.373 nan 8.210 nan 0.000 0.454 151 V N -2.207 117.673 119.914 -0.057 0.000 3.604 151 V HA 0.257 4.372 4.120 -0.009 0.000 0.277 151 V C 0.562 176.760 176.094 0.172 0.000 1.399 151 V CA 0.588 62.945 62.300 0.095 0.000 1.034 151 V CB 0.021 31.811 31.823 -0.054 0.000 0.824 151 V HN 0.837 nan 8.190 nan 0.000 0.439 152 D N 2.158 122.578 120.400 0.034 0.000 2.600 152 D HA 0.456 5.090 4.640 -0.009 0.000 0.226 152 D C -0.066 176.143 176.300 -0.151 0.000 1.119 152 D CA 0.903 54.885 54.000 -0.031 0.000 1.051 152 D CB -0.303 40.464 40.800 -0.054 0.000 1.106 152 D HN 0.560 nan 8.370 nan 0.000 0.491 153 S N 1.158 116.734 115.700 -0.207 0.000 2.578 153 S HA 0.267 4.732 4.470 -0.009 0.000 0.272 153 S C 0.025 174.440 174.600 -0.309 0.000 1.145 153 S CA -0.720 57.185 58.200 -0.491 0.000 0.835 153 S CB 0.992 63.508 63.200 -1.141 0.000 1.104 153 S HN 0.191 nan 8.310 nan 0.000 0.458 154 K N 0.892 121.159 120.400 -0.221 0.000 2.374 154 K HA 0.511 4.826 4.320 -0.009 0.000 0.202 154 K C 0.064 176.651 176.600 -0.022 0.000 1.040 154 K CA 0.145 56.419 56.287 -0.022 0.000 1.085 154 K CB 1.273 33.763 32.500 -0.017 0.000 0.873 154 K HN 0.601 nan 8.250 nan 0.000 0.539 155 A N 0.508 123.210 122.820 -0.196 0.000 2.574 155 A HA 0.755 5.069 4.320 -0.009 0.000 0.297 155 A C -0.457 177.001 177.584 -0.210 0.000 1.062 155 A CA -0.149 51.795 52.037 -0.154 0.000 0.686 155 A CB 1.765 20.709 19.000 -0.095 0.000 1.285 155 A HN 0.201 nan 8.150 nan 0.000 0.403 156 G N 0.582 109.289 108.800 -0.155 0.000 2.362 156 G HA2 0.367 4.321 3.960 -0.009 0.000 0.288 156 G HA3 0.367 4.321 3.960 -0.009 0.000 0.288 156 G C -1.572 173.498 174.900 0.284 0.000 1.305 156 G CA -1.162 44.035 45.100 0.162 0.000 0.910 156 G HN 0.737 nan 8.290 nan 0.000 0.518 157 R N 0.676 121.434 120.500 0.430 0.000 2.242 157 R HA 0.388 4.722 4.340 -0.009 0.000 0.334 157 R C 0.719 177.162 176.300 0.237 0.000 1.071 157 R CA -0.196 56.117 56.100 0.355 0.000 0.922 157 R CB -0.098 30.475 30.300 0.455 0.000 1.023 157 R HN 0.677 nan 8.270 nan 0.000 0.458 158 I N -0.544 120.053 120.570 0.045 0.000 2.783 158 I HA 0.356 4.521 4.170 -0.009 0.000 0.312 158 I C -0.215 175.835 176.117 -0.112 0.000 0.988 158 I CA -1.272 59.918 61.300 -0.184 0.000 1.182 158 I CB 0.746 38.541 38.000 -0.340 0.000 1.368 158 I HN 0.102 nan 8.210 nan 0.000 0.511 159 L N 3.201 124.314 121.223 -0.183 0.000 2.433 159 L HA 0.177 4.512 4.340 -0.009 0.000 0.275 159 L C 0.941 177.789 176.870 -0.035 0.000 1.128 159 L CA 0.898 55.658 54.840 -0.132 0.000 0.875 159 L CB 0.887 42.833 42.059 -0.188 0.000 1.171 159 L HN 0.725 nan 8.230 nan 0.000 0.463 160 S N 1.629 117.385 115.700 0.093 0.000 2.540 160 S HA 0.318 4.782 4.470 -0.009 0.000 0.218 160 S C 1.334 176.032 174.600 0.164 0.000 0.977 160 S CA 0.314 58.579 58.200 0.109 0.000 0.918 160 S CB 0.501 63.782 63.200 0.135 0.000 0.806 160 S HN 0.983 nan 8.310 nan 0.000 0.496 161 G N 0.788 109.731 108.800 0.239 0.000 2.179 161 G HA2 -0.194 3.760 3.960 -0.009 0.000 0.220 161 G HA3 -0.194 3.760 3.960 -0.009 0.000 0.220 161 G C -0.154 174.951 174.900 0.341 0.000 0.990 161 G CA -0.134 45.131 45.100 0.275 0.000 0.646 161 G HN 0.441 nan 8.290 nan 0.000 0.517 162 V N 1.367 121.518 119.914 0.395 0.000 2.569 162 V HA 0.819 4.934 4.120 -0.009 0.000 0.301 162 V C 0.006 176.457 176.094 0.595 0.000 1.044 162 V CA -0.041 62.515 62.300 0.427 0.000 0.874 162 V CB 1.746 33.694 31.823 0.209 0.000 1.002 162 V HN 1.291 nan 8.190 nan 0.000 0.424 163 S N 4.185 120.246 115.700 0.602 0.000 2.570 163 S HA 0.870 5.334 4.470 -0.009 0.000 0.270 163 S C -1.351 173.354 174.600 0.176 0.000 1.149 163 S CA -0.710 57.735 58.200 0.409 0.000 0.837 163 S CB 2.506 65.938 63.200 0.387 0.000 1.124 163 S HN 0.760 nan 8.310 nan 0.000 0.465 164 F N 0.755 120.379 119.950 -0.544 0.000 2.551 164 F HA 0.828 5.355 4.527 -0.001 0.000 0.316 164 F C -2.220 172.866 175.800 -1.191 0.000 1.089 164 F CA -0.877 56.664 58.000 -0.765 0.000 0.915 164 F CB 1.435 39.990 39.000 -0.741 0.000 1.186 164 F HN 0.764 nan 8.300 nan 0.000 0.456 165 W N 5.041 125.672 121.300 -1.115 0.000 2.683 165 W HA 0.342 4.999 4.660 -0.005 0.000 0.329 165 W C -0.962 175.028 176.519 -0.882 0.000 1.037 165 W CA -0.652 56.268 57.345 -0.709 0.000 1.232 165 W CB 1.341 30.567 29.460 -0.391 0.000 1.390 165 W HN 0.567 nan 8.180 nan 0.000 0.465 166 D N 0.831 121.075 120.400 -0.260 0.000 2.377 166 D HA 0.431 5.066 4.640 -0.009 0.000 0.245 166 D C 1.202 177.477 176.300 -0.043 0.000 1.196 166 D CA -0.231 53.708 54.000 -0.101 0.000 0.962 166 D CB 0.658 41.504 40.800 0.076 0.000 1.127 166 D HN 0.346 nan 8.370 nan 0.000 0.471 167 A N 0.390 123.199 122.820 -0.017 0.000 1.865 167 A HA -0.052 4.262 4.320 -0.009 0.000 0.217 167 A C -0.341 177.238 177.584 -0.009 0.000 1.191 167 A CA 1.519 53.544 52.037 -0.020 0.000 0.623 167 A CB -1.856 17.139 19.000 -0.009 0.000 0.826 167 A HN 0.616 nan 8.150 nan 0.000 0.444 168 P HA -0.103 nan 4.420 nan 0.000 0.215 168 P C 1.424 178.738 177.300 0.023 0.000 1.153 168 P CA 1.911 65.022 63.100 0.018 0.000 0.853 168 P CB -0.295 31.430 31.700 0.041 0.000 0.788 169 T N -0.587 114.007 114.554 0.068 0.000 2.777 169 T HA -0.075 4.270 4.350 -0.009 0.000 0.266 169 T C 1.952 176.677 174.700 0.041 0.000 1.040 169 T CA 1.504 63.672 62.100 0.114 0.000 1.141 169 T CB -0.983 68.043 68.868 0.263 0.000 0.868 169 T HN 0.040 nan 8.240 nan 0.000 0.444 170 A N 1.438 124.267 122.820 0.016 0.000 1.933 170 A HA -0.158 4.156 4.320 -0.009 0.000 0.218 170 A C 2.222 179.731 177.584 -0.125 0.000 1.175 170 A CA 1.864 53.857 52.037 -0.073 0.000 0.628 170 A CB -0.616 18.335 19.000 -0.082 0.000 0.814 170 A HN 0.606 nan 8.150 nan 0.000 0.444 171 E N -0.005 120.131 120.200 -0.106 0.000 2.051 171 E HA -0.221 4.123 4.350 -0.009 0.000 0.192 171 E C 1.956 178.424 176.600 -0.219 0.000 0.991 171 E CA 1.456 57.776 56.400 -0.133 0.000 0.799 171 E CB -0.105 29.540 29.700 -0.092 0.000 0.748 171 E HN 0.630 nan 8.360 nan 0.000 0.449 172 K N 0.162 120.411 120.400 -0.253 0.000 2.057 172 K HA -0.117 4.197 4.320 -0.009 0.000 0.207 172 K C 2.253 178.319 176.600 -0.889 0.000 1.049 172 K CA 1.298 57.268 56.287 -0.528 0.000 0.931 172 K CB -0.151 32.152 32.500 -0.329 0.000 0.714 172 K HN 0.223 nan 8.250 nan 0.000 0.440 173 I N 0.833 121.153 120.570 -0.417 0.000 2.286 173 I HA -0.262 3.902 4.170 -0.009 0.000 0.248 173 I C 2.179 178.201 176.117 -0.157 0.000 1.115 173 I CA 0.927 62.113 61.300 -0.190 0.000 1.392 173 I CB -0.171 37.771 38.000 -0.097 0.000 1.065 173 I HN -0.068 nan 8.210 nan 0.000 0.418 174 V N 0.668 120.462 119.914 -0.200 0.000 2.407 174 V HA -0.269 3.845 4.120 -0.009 0.000 0.248 174 V C 2.648 178.687 176.094 -0.092 0.000 1.055 174 V CA 2.157 64.373 62.300 -0.140 0.000 1.049 174 V CB -0.716 31.011 31.823 -0.160 0.000 0.662 174 V HN 0.628 nan 8.190 nan 0.000 0.455 175 S N -0.001 115.581 115.700 -0.197 0.000 2.382 175 S HA -0.181 4.283 4.470 -0.009 0.000 0.228 175 S C 1.987 176.623 174.600 0.059 0.000 1.027 175 S CA 1.497 59.626 58.200 -0.119 0.000 0.991 175 S CB -0.848 62.218 63.200 -0.223 0.000 0.823 175 S HN 0.582 nan 8.310 nan 0.000 0.469 176 F N 1.218 121.221 119.950 0.088 0.000 2.186 176 F HA 0.112 4.633 4.527 -0.009 0.000 0.299 176 F C 2.365 178.289 175.800 0.206 0.000 1.090 176 F CA 0.574 58.648 58.000 0.124 0.000 1.307 176 F CB -0.330 38.739 39.000 0.115 0.000 1.019 176 F HN 0.198 nan 8.300 nan 0.000 0.489 177 I N 0.141 120.940 120.570 0.381 0.000 2.202 177 I HA -0.285 3.880 4.170 -0.009 0.000 0.242 177 I C 1.981 178.375 176.117 0.462 0.000 1.091 177 I CA 1.204 62.772 61.300 0.448 0.000 1.368 177 I CB -0.424 37.674 38.000 0.163 0.000 1.058 177 I HN 0.054 nan 8.210 nan 0.000 0.410 178 D N 0.945 121.527 120.400 0.303 0.000 2.092 178 D HA -0.246 4.388 4.640 -0.009 0.000 0.193 178 D C 2.053 178.517 176.300 0.272 0.000 0.994 178 D CA 1.341 55.520 54.000 0.298 0.000 0.828 178 D CB -0.306 40.599 40.800 0.174 0.000 0.963 178 D HN 0.258 nan 8.370 nan 0.000 0.450 179 K N 0.637 121.178 120.400 0.236 0.000 2.032 179 K HA -0.140 4.174 4.320 -0.009 0.000 0.209 179 K C 2.014 178.716 176.600 0.170 0.000 1.048 179 K CA 1.452 57.851 56.287 0.187 0.000 0.927 179 K CB -0.077 32.541 32.500 0.197 0.000 0.712 179 K HN 0.044 nan 8.250 nan 0.000 0.441 180 A N 0.279 123.233 122.820 0.223 0.000 1.898 180 A HA -0.188 4.127 4.320 -0.009 0.000 0.216 180 A C 2.052 179.697 177.584 0.101 0.000 1.181 180 A CA 1.326 53.443 52.037 0.133 0.000 0.620 180 A CB -0.901 18.153 19.000 0.090 0.000 0.819 180 A HN 0.570 nan 8.150 nan 0.000 0.442 181 Y N 0.973 121.245 120.300 -0.046 0.000 2.274 181 Y HA -0.123 4.422 4.550 -0.008 0.000 0.290 181 Y C 1.930 177.644 175.900 -0.311 0.000 1.145 181 Y CA 1.711 59.508 58.100 -0.504 0.000 1.203 181 Y CB 0.022 38.196 38.460 -0.478 0.000 0.984 181 Y HN 0.203 nan 8.280 nan 0.000 0.533 182 V N -3.507 116.355 119.914 -0.086 0.000 3.444 182 V HA 0.285 4.400 4.120 -0.009 0.000 0.308 182 V C 0.904 176.976 176.094 -0.037 0.000 1.371 182 V CA 0.819 63.052 62.300 -0.111 0.000 1.141 182 V CB -0.036 31.776 31.823 -0.018 0.000 1.037 182 V HN 0.215 nan 8.190 nan 0.000 0.433 183 S N 0.914 116.616 115.700 0.004 0.000 2.650 183 S HA 0.490 4.955 4.470 -0.009 0.000 0.240 183 S C 1.525 176.125 174.600 0.001 0.000 1.007 183 S CA 0.382 58.588 58.200 0.009 0.000 0.984 183 S CB 0.596 63.810 63.200 0.024 0.000 0.910 183 S HN 1.236 nan 8.310 nan 0.000 0.509 184 G N 3.109 111.925 108.800 0.027 0.000 2.249 184 G HA2 -0.261 3.693 3.960 -0.009 0.000 0.273 184 G HA3 -0.261 3.693 3.960 -0.009 0.000 0.273 184 G C -0.235 174.607 174.900 -0.097 0.000 1.036 184 G CA 0.433 45.517 45.100 -0.026 0.000 0.824 184 G HN 0.653 nan 8.290 nan 0.000 0.504 185 E N -1.257 118.921 120.200 -0.038 0.000 3.935 185 E HA 0.532 4.877 4.350 -0.009 0.000 0.226 185 E C 0.408 176.917 176.600 -0.152 0.000 1.220 185 E CA -0.528 55.797 56.400 -0.124 0.000 1.226 185 E CB 0.074 29.730 29.700 -0.073 0.000 1.237 185 E HN 0.802 nan 8.360 nan 0.000 0.417 186 F N -1.629 118.087 119.950 -0.391 0.000 2.828 186 F HA 0.128 4.650 4.527 -0.009 0.000 0.368 186 F C 1.493 176.991 175.800 -0.504 0.000 0.877 186 F CA 0.226 57.847 58.000 -0.631 0.000 1.071 186 F CB -0.333 38.133 39.000 -0.890 0.000 1.006 186 F HN -0.011 nan 8.300 nan 0.000 0.598 187 V N -0.387 118.653 119.914 -1.456 0.000 2.370 187 V HA -0.244 3.870 4.120 -0.009 0.000 0.252 187 V C 1.226 177.082 176.094 -0.397 0.000 1.068 187 V CA 2.610 64.287 62.300 -1.039 0.000 1.061 187 V CB -0.848 30.390 31.823 -0.975 0.000 0.656 187 V HN 0.464 nan 8.190 nan 0.000 0.455 188 D N -0.105 120.092 120.400 -0.339 0.000 2.349 188 D HA 0.311 4.946 4.640 -0.009 0.000 0.214 188 D C 0.788 176.933 176.300 -0.259 0.000 1.063 188 D CA 0.011 53.870 54.000 -0.236 0.000 0.847 188 D CB 0.360 41.039 40.800 -0.201 0.000 0.933 188 D HN 0.445 nan 8.370 nan 0.000 0.513 189 L N 0.814 121.924 121.223 -0.188 0.000 2.436 189 L HA 0.169 4.503 4.340 -0.009 0.000 0.265 189 L C 0.092 176.980 176.870 0.030 0.000 1.168 189 L CA -0.389 54.403 54.840 -0.080 0.000 0.815 189 L CB 0.355 42.388 42.059 -0.043 0.000 1.109 189 L HN -0.100 nan 8.230 nan 0.000 0.462 190 Y N 0.293 120.720 120.300 0.211 0.000 2.403 190 Y HA 0.029 4.573 4.550 -0.009 0.000 0.323 190 Y C 1.019 177.086 175.900 0.279 0.000 1.226 190 Y CA -0.571 57.629 58.100 0.167 0.000 1.235 190 Y CB 0.873 39.257 38.460 -0.127 0.000 1.248 190 Y HN 0.646 nan 8.280 nan 0.000 0.489 191 W N 1.025 122.557 121.300 0.387 0.000 2.392 191 W HA -0.148 4.507 4.660 -0.010 0.000 0.279 191 W C -0.076 176.601 176.519 0.264 0.000 1.225 191 W CA 1.537 59.052 57.345 0.283 0.000 1.233 191 W CB -0.703 28.820 29.460 0.105 0.000 1.122 191 W HN 0.647 nan 8.180 nan 0.000 0.561 192 D N 0.996 120.966 120.400 -0.717 0.000 2.178 192 D HA -0.176 4.458 4.640 -0.009 0.000 0.201 192 D C 0.784 177.141 176.300 0.095 0.000 0.980 192 D CA 1.076 54.668 54.000 -0.680 0.000 0.842 192 D CB -0.363 40.031 40.800 -0.677 0.000 0.948 192 D HN 0.144 nan 8.370 nan 0.000 0.472 196 K N 0.968 121.432 120.400 0.106 0.000 2.032 196 K HA -0.239 4.076 4.320 -0.009 0.000 0.209 196 K C 1.289 177.852 176.600 -0.062 0.000 1.048 196 K CA 2.395 58.679 56.287 -0.004 0.000 0.927 196 K CB -0.132 32.282 32.500 -0.142 0.000 0.712 196 K HN 0.509 nan 8.250 nan 0.000 0.441 197 D N 0.226 120.592 120.400 -0.057 0.000 2.363 197 D HA -0.028 4.606 4.640 -0.009 0.000 0.226 197 D C 0.261 176.459 176.300 -0.171 0.000 1.020 197 D CA 0.563 54.501 54.000 -0.104 0.000 0.892 197 D CB 0.163 40.916 40.800 -0.078 0.000 0.900 197 D HN 0.303 nan 8.370 nan 0.000 0.531 198 N N 0.099 118.693 118.700 -0.177 0.000 2.232 198 N HA 0.016 4.750 4.740 -0.009 0.000 0.240 198 N C 1.260 176.731 175.510 -0.066 0.000 1.307 198 N CA -0.166 52.713 53.050 -0.285 0.000 0.859 198 N CB 1.110 39.101 38.487 -0.826 0.000 1.260 198 N HN -0.011 nan 8.380 nan 0.000 0.501 199 I N 2.535 123.103 120.570 -0.003 0.000 2.236 199 I HA -0.295 3.869 4.170 -0.009 0.000 0.249 199 I C 1.547 177.701 176.117 0.062 0.000 1.102 199 I CA 1.907 63.246 61.300 0.065 0.000 1.365 199 I CB 0.085 38.117 38.000 0.054 0.000 1.051 199 I HN -0.034 nan 8.210 nan 0.000 0.420 200 K N 0.686 121.102 120.400 0.026 0.000 2.360 200 K HA -0.074 4.241 4.320 -0.009 0.000 0.201 200 K C 1.485 178.123 176.600 0.063 0.000 1.046 200 K CA 1.058 57.364 56.287 0.032 0.000 0.945 200 K CB -0.563 31.942 32.500 0.009 0.000 0.750 200 K HN 0.423 nan 8.250 nan 0.000 0.464 201 E N 0.245 120.504 120.200 0.098 0.000 2.476 201 E HA 0.179 4.524 4.350 -0.009 0.000 0.199 201 E C 0.085 176.804 176.600 0.197 0.000 1.021 201 E CA 0.087 56.586 56.400 0.166 0.000 0.907 201 E CB 0.262 30.128 29.700 0.276 0.000 0.974 201 E HN 0.269 nan 8.360 nan 0.000 0.489 202 L N 1.162 122.497 121.223 0.186 0.000 2.333 202 L HA 0.416 4.751 4.340 -0.009 0.000 0.269 202 L C -0.361 176.593 176.870 0.141 0.000 1.010 202 L CA -0.959 54.001 54.840 0.200 0.000 0.818 202 L CB 1.552 43.774 42.059 0.272 0.000 1.306 202 L HN -0.303 nan 8.230 nan 0.000 0.430 203 D N 2.200 122.686 120.400 0.143 0.000 2.454 203 D HA 0.473 5.108 4.640 -0.009 0.000 0.225 203 D C -0.794 175.548 176.300 0.071 0.000 1.081 203 D CA 0.030 54.071 54.000 0.068 0.000 0.864 203 D CB 1.926 42.822 40.800 0.159 0.000 1.040 203 D HN 0.047 nan 8.370 nan 0.000 0.517 204 V N 2.294 122.148 119.914 -0.100 0.000 2.789 204 V HA 0.496 4.611 4.120 -0.009 0.000 0.311 204 V C -0.809 175.093 176.094 -0.321 0.000 1.073 204 V CA -0.912 61.361 62.300 -0.044 0.000 0.921 204 V CB 1.509 33.424 31.823 0.154 0.000 1.009 204 V HN 0.296 nan 8.190 nan 0.000 0.426 205 Y N 1.056 121.337 120.300 -0.032 0.000 2.598 205 Y HA 0.752 5.299 4.550 -0.006 0.000 0.340 205 Y C -0.019 175.815 175.900 -0.111 0.000 1.038 205 Y CA -1.116 56.959 58.100 -0.041 0.000 1.100 205 Y CB 2.064 40.489 38.460 -0.058 0.000 1.281 205 Y HN 0.366 nan 8.280 nan 0.000 0.488 206 V N 1.329 121.232 119.914 -0.019 0.000 2.435 206 V HA 0.371 4.485 4.120 -0.009 0.000 0.290 206 V C -0.731 175.193 176.094 -0.283 0.000 1.030 206 V CA -0.816 61.360 62.300 -0.206 0.000 0.881 206 V CB 1.471 32.949 31.823 -0.576 0.000 0.983 206 V HN 0.669 nan 8.190 nan 0.000 0.445 207 E N 3.521 123.510 120.200 -0.353 0.000 2.101 207 E HA 0.281 4.625 4.350 -0.009 0.000 0.260 207 E C -0.295 176.182 176.600 -0.205 0.000 0.897 207 E CA -0.315 55.845 56.400 -0.402 0.000 0.744 207 E CB 0.761 30.026 29.700 -0.724 0.000 1.140 207 E HN 0.696 nan 8.360 nan 0.000 0.419 208 E N 4.356 124.463 120.200 -0.155 0.000 2.328 208 E HA 0.101 4.446 4.350 -0.009 0.000 0.265 208 E C -0.197 176.420 176.600 0.028 0.000 1.057 208 E CA 0.077 56.475 56.400 -0.003 0.000 0.916 208 E CB 0.703 30.437 29.700 0.057 0.000 0.993 208 E HN 0.509 nan 8.360 nan 0.000 0.446 209 L N 2.943 124.218 121.223 0.085 0.000 2.360 209 L HA 0.237 4.572 4.340 -0.009 0.000 0.271 209 L C 0.605 177.529 176.870 0.090 0.000 1.057 209 L CA -0.668 54.229 54.840 0.095 0.000 0.803 209 L CB 1.002 43.140 42.059 0.132 0.000 1.207 209 L HN 0.448 nan 8.230 nan 0.000 0.445 210 E N 0.835 121.075 120.200 0.067 0.000 2.392 210 E HA 0.019 4.363 4.350 -0.009 0.000 0.264 210 E C 1.020 177.665 176.600 0.074 0.000 1.024 210 E CA 0.331 56.766 56.400 0.058 0.000 0.903 210 E CB 0.931 30.652 29.700 0.034 0.000 0.963 210 E HN 0.806 nan 8.360 nan 0.000 0.432 211 G N 3.543 112.389 108.800 0.078 0.000 2.597 211 G HA2 -0.365 3.590 3.960 -0.009 0.000 0.222 211 G HA3 -0.365 3.590 3.960 -0.009 0.000 0.222 211 G C 0.971 175.909 174.900 0.063 0.000 1.135 211 G CA 1.523 46.675 45.100 0.087 0.000 0.759 211 G HN 0.657 nan 8.290 nan 0.000 0.595 212 N N -0.192 118.523 118.700 0.025 0.000 2.295 212 N HA 0.242 4.977 4.740 -0.009 0.000 0.221 212 N C 1.440 177.004 175.510 0.091 0.000 1.129 212 N CA 0.623 53.664 53.050 -0.014 0.000 0.836 212 N CB 0.492 38.868 38.487 -0.186 0.000 1.040 212 N HN 0.138 nan 8.380 nan 0.000 0.494 213 S N 0.107 115.889 115.700 0.137 0.000 2.371 213 S HA 0.202 4.667 4.470 -0.009 0.000 0.224 213 S C 0.620 175.372 174.600 0.253 0.000 1.029 213 S CA 0.446 58.750 58.200 0.173 0.000 0.978 213 S CB 0.018 63.276 63.200 0.096 0.000 0.833 213 S HN 0.344 nan 8.310 nan 0.000 0.466 214 I N 0.495 121.210 120.570 0.243 0.000 2.465 214 I HA 0.329 4.494 4.170 -0.009 0.000 0.291 214 I C -1.230 175.098 176.117 0.351 0.000 1.014 214 I CA -0.707 60.749 61.300 0.260 0.000 1.093 214 I CB 1.845 39.946 38.000 0.169 0.000 1.267 214 I HN 0.150 nan 8.210 nan 0.000 0.431 215 Y N 5.515 126.002 120.300 0.312 0.000 2.345 215 Y HA 0.397 4.941 4.550 -0.010 0.000 0.331 215 Y C -0.345 175.682 175.900 0.212 0.000 0.959 215 Y CA -0.828 57.458 58.100 0.311 0.000 1.204 215 Y CB 0.969 39.734 38.460 0.509 0.000 1.135 215 Y HN 0.507 nan 8.280 nan 0.000 0.477 216 E N 6.062 126.324 120.200 0.103 0.000 2.316 216 E HA 0.257 4.602 4.350 -0.009 0.000 0.275 216 E C -0.828 175.898 176.600 0.210 0.000 1.029 216 E CA 0.167 56.646 56.400 0.131 0.000 0.871 216 E CB 0.909 30.617 29.700 0.014 0.000 1.022 216 E HN 0.561 nan 8.360 nan 0.000 0.418 217 I N 3.329 124.054 120.570 0.258 0.000 2.412 217 I HA 0.157 4.321 4.170 -0.009 0.000 0.279 217 I C -0.135 176.085 176.117 0.170 0.000 1.063 217 I CA -0.251 61.211 61.300 0.270 0.000 1.193 217 I CB 0.815 38.987 38.000 0.286 0.000 1.370 217 I HN 0.420 nan 8.210 nan 0.000 0.479 218 D N 2.746 123.224 120.400 0.129 0.000 2.379 218 D HA 0.082 4.716 4.640 -0.009 0.000 0.208 218 D C 0.595 176.947 176.300 0.087 0.000 1.065 218 D CA 0.568 54.620 54.000 0.087 0.000 0.848 218 D CB 0.778 41.608 40.800 0.050 0.000 0.949 218 D HN 0.563 nan 8.370 nan 0.000 0.509 219 S N -1.712 114.055 115.700 0.112 0.000 2.615 219 S HA 0.196 4.660 4.470 -0.009 0.000 0.269 219 S C 0.465 175.147 174.600 0.137 0.000 1.161 219 S CA -0.653 57.607 58.200 0.101 0.000 0.817 219 S CB 1.770 65.022 63.200 0.085 0.000 1.131 219 S HN -0.206 nan 8.310 nan 0.000 0.467 220 V N 1.167 121.149 119.914 0.112 0.000 2.759 220 V HA -0.110 4.004 4.120 -0.009 0.000 0.256 220 V C 2.155 178.378 176.094 0.215 0.000 1.080 220 V CA 2.288 64.677 62.300 0.148 0.000 1.101 220 V CB -0.948 30.922 31.823 0.079 0.000 0.698 220 V HN 0.879 nan 8.190 nan 0.000 0.477 221 Q N -0.051 119.840 119.800 0.152 0.000 2.079 221 Q HA -0.159 4.176 4.340 -0.009 0.000 0.200 221 Q C 1.974 178.070 176.000 0.160 0.000 0.974 221 Q CA 2.137 58.020 55.803 0.133 0.000 0.840 221 Q CB -0.364 28.431 28.738 0.095 0.000 0.898 221 Q HN 0.620 nan 8.270 nan 0.000 0.430 222 D N -0.937 119.577 120.400 0.190 0.000 2.117 222 D HA -0.177 4.457 4.640 -0.009 0.000 0.197 222 D C 1.611 178.090 176.300 0.298 0.000 0.987 222 D CA 0.948 55.107 54.000 0.264 0.000 0.829 222 D CB -0.309 40.648 40.800 0.262 0.000 0.961 222 D HN 0.300 nan 8.370 nan 0.000 0.460 223 Y N 1.738 122.114 120.300 0.127 0.000 2.145 223 Y HA -0.185 4.359 4.550 -0.009 0.000 0.286 223 Y C 2.310 178.213 175.900 0.006 0.000 1.145 223 Y CA 1.688 59.819 58.100 0.051 0.000 1.148 223 Y CB -0.101 38.385 38.460 0.044 0.000 0.981 223 Y HN -0.186 nan 8.280 nan 0.000 0.507 224 R N 0.305 120.804 120.500 -0.002 0.000 2.081 224 R HA -0.143 4.192 4.340 -0.009 0.000 0.235 224 R C 2.309 178.531 176.300 -0.130 0.000 1.131 224 R CA 1.922 57.956 56.100 -0.109 0.000 0.960 224 R CB -0.213 30.122 30.300 0.058 0.000 0.856 224 R HN 0.314 nan 8.270 nan 0.000 0.436 225 K N 0.292 120.679 120.400 -0.022 0.000 2.057 225 K HA -0.147 4.167 4.320 -0.009 0.000 0.207 225 K C 1.992 178.542 176.600 -0.083 0.000 1.049 225 K CA 1.069 57.363 56.287 0.012 0.000 0.931 225 K CB -0.214 32.370 32.500 0.140 0.000 0.714 225 K HN 0.027 nan 8.250 nan 0.000 0.440 226 L N 1.749 122.841 121.223 -0.218 0.000 2.046 226 L HA -0.163 4.172 4.340 -0.009 0.000 0.208 226 L C 1.968 178.568 176.870 -0.451 0.000 1.077 226 L CA 1.843 56.363 54.840 -0.533 0.000 0.747 226 L CB -0.312 41.217 42.059 -0.882 0.000 0.896 226 L HN 0.118 nan 8.230 nan 0.000 0.432 227 E N -0.222 119.697 120.200 -0.469 0.000 2.085 227 E HA -0.267 4.077 4.350 -0.009 0.000 0.194 227 E C 2.112 178.568 176.600 -0.241 0.000 0.994 227 E CA 1.303 57.459 56.400 -0.407 0.000 0.801 227 E CB -0.120 29.293 29.700 -0.478 0.000 0.743 227 E HN 0.515 nan 8.360 nan 0.000 0.453 228 E N 0.884 120.974 120.200 -0.182 0.000 2.077 228 E HA -0.108 4.237 4.350 -0.009 0.000 0.193 228 E C 2.093 178.642 176.600 -0.084 0.000 0.989 228 E CA 0.712 57.051 56.400 -0.103 0.000 0.800 228 E CB -0.306 29.356 29.700 -0.064 0.000 0.746 228 E HN 0.262 nan 8.360 nan 0.000 0.452 229 I N 0.042 120.555 120.570 -0.095 0.000 2.179 229 I HA -0.262 3.902 4.170 -0.009 0.000 0.242 229 I C 2.195 178.284 176.117 -0.047 0.000 1.088 229 I CA 0.877 62.148 61.300 -0.047 0.000 1.357 229 I CB -0.255 37.736 38.000 -0.015 0.000 1.051 229 I HN 0.111 nan 8.210 nan 0.000 0.409 230 L N 0.378 121.522 121.223 -0.131 0.000 2.353 230 L HA -0.114 4.220 4.340 -0.009 0.000 0.220 230 L C 0.824 177.650 176.870 -0.074 0.000 1.133 230 L CA 0.520 55.281 54.840 -0.131 0.000 0.798 230 L CB -0.817 41.068 42.059 -0.290 0.000 0.922 230 L HN 0.293 nan 8.230 nan 0.000 0.445 231 K N 0.000 120.355 120.400 -0.076 0.000 2.780 231 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 231 K CA 0.000 56.258 56.287 -0.047 0.000 0.838 231 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 231 K HN 0.000 nan 8.250 nan 0.000 0.543