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 2hbs_1_E DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 L N 3.371 124.611 121.223 0.029 0.000 2.597 2 L HA 0.412 4.752 4.340 0.000 0.000 0.271 2 L C 1.136 178.022 176.870 0.025 0.000 1.157 2 L CA 0.834 55.699 54.840 0.041 0.000 0.928 2 L CB 0.645 42.745 42.059 0.069 0.000 1.216 2 L HN 1.038 nan 8.230 nan 0.000 0.481 3 S N 3.664 119.376 115.700 0.020 0.000 2.681 3 S HA 0.394 4.864 4.470 0.000 0.000 0.270 3 S C -1.840 172.766 174.600 0.009 0.000 1.209 3 S CA -1.291 56.916 58.200 0.011 0.000 0.988 3 S CB 1.339 64.543 63.200 0.007 0.000 1.006 3 S HN 0.318 nan 8.310 nan 0.000 0.558 4 P HA -0.010 nan 4.420 nan 0.000 0.215 4 P C 1.587 178.887 177.300 -0.001 0.000 1.153 4 P CA 1.964 65.064 63.100 0.001 0.000 0.853 4 P CB -0.274 31.426 31.700 0.000 0.000 0.788 5 A N -0.214 122.606 122.820 0.000 0.000 1.933 5 A HA -0.222 4.098 4.320 0.000 0.000 0.218 5 A C 2.009 179.593 177.584 0.000 0.000 1.175 5 A CA 1.985 54.022 52.037 -0.001 0.000 0.628 5 A CB -1.383 17.617 19.000 -0.001 0.000 0.814 5 A HN 0.100 nan 8.150 nan 0.000 0.444 6 D N -0.014 120.390 120.400 0.005 0.000 2.097 6 D HA -0.138 4.502 4.640 0.000 0.000 0.195 6 D C 1.920 178.215 176.300 -0.009 0.000 0.989 6 D CA 1.522 55.529 54.000 0.011 0.000 0.827 6 D CB -0.311 40.507 40.800 0.030 0.000 0.966 6 D HN 0.501 nan 8.370 nan 0.000 0.456 7 K N 0.146 120.539 120.400 -0.012 0.000 2.063 7 K HA -0.098 4.222 4.320 0.000 0.000 0.208 7 K C 2.215 178.786 176.600 -0.048 0.000 1.048 7 K CA 1.351 57.615 56.287 -0.038 0.000 0.928 7 K CB -0.235 32.253 32.500 -0.020 0.000 0.713 7 K HN 0.058 nan 8.250 nan 0.000 0.442 8 T N 1.340 115.879 114.554 -0.025 0.000 2.737 8 T HA -0.088 4.262 4.350 0.000 0.000 0.265 8 T C 1.580 176.272 174.700 -0.013 0.000 1.038 8 T CA 1.269 63.359 62.100 -0.017 0.000 1.144 8 T CB -0.258 68.606 68.868 -0.007 0.000 0.866 8 T HN 0.192 nan 8.240 nan 0.000 0.434 9 N N 0.969 119.663 118.700 -0.009 0.000 2.104 9 N HA -0.068 4.672 4.740 0.000 0.000 0.190 9 N C 1.956 177.468 175.510 0.004 0.000 1.024 9 N CA 0.748 53.801 53.050 0.006 0.000 0.853 9 N CB -0.735 37.758 38.487 0.011 0.000 1.008 9 N HN 0.206 nan 8.380 nan 0.000 0.424 10 V N 1.571 121.450 119.914 -0.058 0.000 2.307 10 V HA -0.205 3.916 4.120 0.000 0.000 0.245 10 V C 2.156 178.209 176.094 -0.069 0.000 1.045 10 V CA 1.524 63.733 62.300 -0.151 0.000 1.024 10 V CB -0.370 31.181 31.823 -0.453 0.000 0.651 10 V HN 0.302 nan 8.190 nan 0.000 0.449 11 K N 0.459 120.820 120.400 -0.064 0.000 2.032 11 K HA -0.159 4.161 4.320 0.000 0.000 0.209 11 K C 2.314 178.952 176.600 0.062 0.000 1.048 11 K CA 1.618 57.907 56.287 0.003 0.000 0.927 11 K CB -0.505 31.984 32.500 -0.018 0.000 0.712 11 K HN 0.464 nan 8.250 nan 0.000 0.441 12 A N 1.408 124.254 122.820 0.043 0.000 1.902 12 A HA -0.121 4.199 4.320 0.000 0.000 0.217 12 A C 2.353 179.984 177.584 0.079 0.000 1.181 12 A CA 1.916 53.983 52.037 0.051 0.000 0.623 12 A CB -0.669 18.353 19.000 0.037 0.000 0.818 12 A HN 0.353 nan 8.150 nan 0.000 0.443 13 A N -1.874 121.014 122.820 0.112 0.000 1.897 13 A HA -0.107 4.213 4.320 0.000 0.000 0.215 13 A C 2.132 179.822 177.584 0.176 0.000 1.181 13 A CA 1.101 53.230 52.037 0.154 0.000 0.620 13 A CB -0.805 18.318 19.000 0.204 0.000 0.821 13 A HN 0.800 nan 8.150 nan 0.000 0.443 14 W N 0.780 122.079 121.300 -0.002 0.000 2.425 14 W HA -0.094 4.566 4.660 0.000 0.000 0.277 14 W C 2.042 178.564 176.519 0.005 0.000 1.231 14 W CA 1.142 58.487 57.345 0.000 0.000 1.248 14 W CB -0.158 29.267 29.460 -0.058 0.000 1.117 14 W HN 0.422 nan 8.180 nan 0.000 0.568 15 G N 0.541 109.395 108.800 0.090 0.000 2.448 15 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 15 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 15 G C 1.589 176.459 174.900 -0.049 0.000 1.127 15 G CA 0.564 45.673 45.100 0.014 0.000 0.766 15 G HN 0.042 nan 8.290 nan 0.000 0.552 16 K N 0.285 120.662 120.400 -0.037 0.000 2.167 16 K HA 0.098 4.418 4.320 0.000 0.000 0.203 16 K C 2.611 179.168 176.600 -0.070 0.000 1.052 16 K CA 0.328 56.600 56.287 -0.025 0.000 0.956 16 K CB -0.479 32.036 32.500 0.025 0.000 0.735 16 K HN 0.267 nan 8.250 nan 0.000 0.451 17 V N 0.911 120.699 119.914 -0.210 0.000 2.255 17 V HA -0.234 3.886 4.120 0.000 0.000 0.247 17 V C 1.861 177.738 176.094 -0.363 0.000 1.051 17 V CA 1.932 64.023 62.300 -0.349 0.000 1.018 17 V CB -1.295 29.974 31.823 -0.923 0.000 0.641 17 V HN 0.582 nan 8.190 nan 0.000 0.445 18 G N 0.159 108.739 108.800 -0.366 0.000 2.651 18 G HA2 -0.356 3.605 3.960 0.000 0.000 0.315 18 G HA3 -0.356 3.605 3.960 0.000 0.000 0.315 18 G C 1.070 175.763 174.900 -0.345 0.000 1.258 18 G CA 0.831 45.760 45.100 -0.285 0.000 1.002 18 G HN 1.287 nan 8.290 nan 0.000 0.551 19 A N -0.939 121.646 122.820 -0.392 0.000 2.248 19 A HA 0.164 4.484 4.320 0.000 0.000 0.210 19 A C 1.745 178.990 177.584 -0.565 0.000 1.174 19 A CA 1.952 53.731 52.037 -0.429 0.000 0.750 19 A CB -0.488 18.262 19.000 -0.417 0.000 0.780 19 A HN 0.699 nan 8.150 nan 0.000 0.478 20 H N -1.112 117.665 119.070 -0.488 0.000 2.563 20 H HA 0.236 4.792 4.556 0.000 0.000 0.264 20 H C 2.372 177.163 175.328 -0.895 0.000 0.957 20 H CA 0.638 56.222 56.048 -0.772 0.000 1.173 20 H CB -0.232 28.816 29.762 -1.190 0.000 1.420 20 H HN 0.529 nan 8.280 nan 0.000 0.551 21 A N 1.114 123.593 122.820 -0.568 0.000 1.971 21 A HA -0.229 4.091 4.320 0.000 0.000 0.222 21 A C 2.740 180.235 177.584 -0.149 0.000 1.182 21 A CA 1.945 53.761 52.037 -0.369 0.000 0.649 21 A CB -1.167 17.702 19.000 -0.218 0.000 0.818 21 A HN 0.477 nan 8.150 nan 0.000 0.458 22 G N 0.101 108.816 108.800 -0.141 0.000 2.404 22 G HA2 -0.199 3.761 3.960 0.000 0.000 0.215 22 G HA3 -0.199 3.761 3.960 0.000 0.000 0.215 22 G C 1.427 176.313 174.900 -0.023 0.000 1.174 22 G CA 1.031 46.102 45.100 -0.050 0.000 0.780 22 G HN 0.827 nan 8.290 nan 0.000 0.537 23 E N -0.642 119.518 120.200 -0.066 0.000 2.150 23 E HA -0.158 4.192 4.350 0.000 0.000 0.193 23 E C 2.049 178.727 176.600 0.130 0.000 0.985 23 E CA 0.834 57.243 56.400 0.015 0.000 0.814 23 E CB -0.445 29.261 29.700 0.010 0.000 0.752 23 E HN 0.435 nan 8.360 nan 0.000 0.466 24 Y N 1.598 121.828 120.300 -0.116 0.000 2.242 24 Y HA 0.074 4.624 4.550 0.000 0.000 0.291 24 Y C 2.748 178.630 175.900 -0.031 0.000 1.137 24 Y CA 0.775 58.794 58.100 -0.135 0.000 1.181 24 Y CB -1.118 37.224 38.460 -0.197 0.000 0.989 24 Y HN 0.205 nan 8.280 nan 0.000 0.527 25 G N -0.380 108.519 108.800 0.164 0.000 2.418 25 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 25 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 25 G C 1.955 176.906 174.900 0.085 0.000 1.158 25 G CA 1.105 46.280 45.100 0.124 0.000 0.771 25 G HN 0.434 nan 8.290 nan 0.000 0.545 26 A N 0.554 123.425 122.820 0.084 0.000 1.930 26 A HA 0.014 4.335 4.320 0.000 0.000 0.217 26 A C 2.126 179.754 177.584 0.073 0.000 1.175 26 A CA 1.966 54.053 52.037 0.083 0.000 0.627 26 A CB -0.405 18.639 19.000 0.072 0.000 0.815 26 A HN 0.481 nan 8.150 nan 0.000 0.443 27 E N -0.056 120.192 120.200 0.080 0.000 2.051 27 E HA -0.128 4.222 4.350 0.000 0.000 0.192 27 E C 2.160 178.778 176.600 0.029 0.000 0.991 27 E CA 1.041 57.484 56.400 0.072 0.000 0.799 27 E CB -0.270 29.485 29.700 0.092 0.000 0.748 27 E HN 0.522 nan 8.360 nan 0.000 0.449 28 A N 0.773 123.603 122.820 0.018 0.000 1.940 28 A HA -0.181 4.139 4.320 0.000 0.000 0.219 28 A C 2.069 179.600 177.584 -0.088 0.000 1.176 28 A CA 1.113 53.136 52.037 -0.023 0.000 0.631 28 A CB -0.509 18.495 19.000 0.006 0.000 0.814 28 A HN 0.300 nan 8.150 nan 0.000 0.446 29 L N -0.395 120.764 121.223 -0.105 0.000 2.056 29 L HA -0.102 4.238 4.340 0.000 0.000 0.207 29 L C 2.355 179.034 176.870 -0.318 0.000 1.078 29 L CA 2.249 56.906 54.840 -0.306 0.000 0.749 29 L CB -1.060 40.925 42.059 -0.124 0.000 0.901 29 L HN 0.626 nan 8.230 nan 0.000 0.433 30 E N -0.712 119.483 120.200 -0.010 0.000 2.077 30 E HA -0.206 4.144 4.350 0.000 0.000 0.193 30 E C 2.323 178.964 176.600 0.068 0.000 0.989 30 E CA 0.963 57.441 56.400 0.129 0.000 0.800 30 E CB 0.090 29.877 29.700 0.145 0.000 0.746 30 E HN 0.358 nan 8.360 nan 0.000 0.452 31 R N -0.093 120.409 120.500 0.002 0.000 2.092 31 R HA -0.085 4.255 4.340 0.000 0.000 0.231 31 R C 2.503 178.797 176.300 -0.009 0.000 1.119 31 R CA 1.493 57.587 56.100 -0.011 0.000 0.970 31 R CB -0.298 29.983 30.300 -0.032 0.000 0.864 31 R HN 0.329 nan 8.270 nan 0.000 0.440 32 M N 0.080 119.645 119.600 -0.058 0.000 2.132 32 M HA -0.133 4.347 4.480 0.000 0.000 0.263 32 M C 1.275 177.601 176.300 0.044 0.000 1.065 32 M CA 1.728 57.039 55.300 0.018 0.000 1.122 32 M CB 0.028 32.509 32.600 -0.198 0.000 1.365 32 M HN 0.010 nan 8.290 nan 0.000 0.411 33 F N 0.679 120.681 119.950 0.086 0.000 2.186 33 F HA -0.126 4.401 4.527 0.000 0.000 0.299 33 F C 2.047 177.875 175.800 0.046 0.000 1.090 33 F CA 1.186 59.224 58.000 0.064 0.000 1.307 33 F CB -0.949 38.059 39.000 0.013 0.000 1.019 33 F HN 0.139 nan 8.300 nan 0.000 0.489 34 L N -1.580 119.750 121.223 0.178 0.000 2.095 34 L HA -0.133 4.207 4.340 0.000 0.000 0.204 34 L C 2.439 179.280 176.870 -0.048 0.000 1.080 34 L CA 1.082 55.962 54.840 0.067 0.000 0.759 34 L CB -0.753 41.330 42.059 0.040 0.000 0.914 34 L HN -0.018 nan 8.230 nan 0.000 0.439 35 S N -0.803 114.795 115.700 -0.170 0.000 2.395 35 S HA 0.032 4.502 4.470 0.000 0.000 0.225 35 S C 0.282 174.440 174.600 -0.738 0.000 1.027 35 S CA 0.883 58.755 58.200 -0.545 0.000 0.965 35 S CB 0.044 62.741 63.200 -0.838 0.000 0.812 35 S HN 0.204 nan 8.310 nan 0.000 0.482 36 F N 1.070 121.067 119.950 0.079 0.000 2.660 36 F HA 0.367 4.894 4.527 0.000 0.000 0.352 36 F C -1.948 173.930 175.800 0.130 0.000 1.257 36 F CA -2.309 55.743 58.000 0.087 0.000 1.200 36 F CB 1.107 40.150 39.000 0.072 0.000 1.473 36 F HN -0.050 nan 8.300 nan 0.000 0.561 37 P HA -0.191 nan 4.420 nan 0.000 0.218 37 P C 1.551 178.981 177.300 0.215 0.000 1.146 37 P CA 1.470 64.694 63.100 0.207 0.000 0.813 37 P CB 0.221 31.994 31.700 0.121 0.000 0.778 38 T N -0.012 114.671 114.554 0.214 0.000 2.881 38 T HA -0.095 4.255 4.350 0.000 0.000 0.270 38 T C 1.715 176.557 174.700 0.237 0.000 1.068 38 T CA 2.103 64.310 62.100 0.179 0.000 1.131 38 T CB -0.847 68.119 68.868 0.164 0.000 0.871 38 T HN 0.403 nan 8.240 nan 0.000 0.479 39 T N -0.092 114.664 114.554 0.337 0.000 3.035 39 T HA 0.058 4.408 4.350 0.000 0.000 0.268 39 T C 1.698 176.774 174.700 0.626 0.000 1.109 39 T CA 0.593 62.973 62.100 0.467 0.000 1.119 39 T CB -0.192 68.891 68.868 0.359 0.000 0.900 39 T HN 0.372 nan 8.240 nan 0.000 0.503 40 K N 1.428 122.102 120.400 0.457 0.000 2.362 40 K HA -0.044 4.276 4.320 0.000 0.000 0.200 40 K C 2.534 179.226 176.600 0.154 0.000 1.046 40 K CA 1.481 57.928 56.287 0.268 0.000 0.952 40 K CB -0.430 32.111 32.500 0.069 0.000 0.753 40 K HN 0.668 nan 8.250 nan 0.000 0.466 41 T N -1.772 112.810 114.554 0.047 0.000 3.025 41 T HA -0.144 4.206 4.350 0.000 0.000 0.270 41 T C 1.414 175.908 174.700 -0.345 0.000 1.126 41 T CA 0.870 62.862 62.100 -0.180 0.000 1.105 41 T CB -0.281 68.404 68.868 -0.304 0.000 0.884 41 T HN 0.173 nan 8.240 nan 0.000 0.522 42 Y N -0.054 120.216 120.300 -0.049 0.000 2.482 42 Y HA 0.423 4.973 4.550 0.000 0.000 0.270 42 Y C 0.419 175.864 175.900 -0.758 0.000 1.152 42 Y CA -0.921 56.969 58.100 -0.350 0.000 1.292 42 Y CB 0.164 38.401 38.460 -0.371 0.000 1.070 42 Y HN 0.249 nan 8.280 nan 0.000 0.528 43 F N 0.584 120.483 119.950 -0.086 0.000 2.679 43 F HA 0.343 4.870 4.527 0.000 0.000 0.354 43 F C -1.713 174.048 175.800 -0.064 0.000 1.423 43 F CA -2.354 55.545 58.000 -0.168 0.000 1.141 43 F CB 0.506 39.224 39.000 -0.469 0.000 1.168 43 F HN -0.115 nan 8.300 nan 0.000 0.530 44 P HA -0.187 nan 4.420 nan 0.000 0.220 44 P C 0.747 178.102 177.300 0.092 0.000 1.148 44 P CA 1.591 64.648 63.100 -0.071 0.000 0.803 44 P CB -0.116 31.468 31.700 -0.192 0.000 0.782 45 H N -3.111 116.058 119.070 0.164 0.000 2.519 45 H HA 0.378 4.934 4.556 0.000 0.000 0.289 45 H C -0.080 175.432 175.328 0.306 0.000 1.040 45 H CA -1.752 54.411 56.048 0.191 0.000 1.165 45 H CB -1.482 28.380 29.762 0.166 0.000 1.462 45 H HN 0.006 nan 8.280 nan 0.000 0.555 46 F N 0.958 121.077 119.950 0.280 0.000 2.483 46 F HA 0.307 4.834 4.527 0.000 0.000 0.329 46 F C 0.197 176.013 175.800 0.026 0.000 1.064 46 F CA -1.634 56.438 58.000 0.120 0.000 0.986 46 F CB 1.567 40.646 39.000 0.132 0.000 1.218 46 F HN 0.008 nan 8.300 nan 0.000 0.484 47 D N 2.454 122.904 120.400 0.084 0.000 2.428 47 D HA 0.252 4.892 4.640 0.000 0.000 0.221 47 D C 0.018 176.356 176.300 0.063 0.000 1.123 47 D CA 0.141 54.159 54.000 0.030 0.000 0.869 47 D CB 0.329 41.106 40.800 -0.038 0.000 1.032 47 D HN 0.469 nan 8.370 nan 0.000 0.506 48 L N 2.459 123.698 121.223 0.027 0.000 2.700 48 L HA 0.139 4.479 4.340 0.000 0.000 0.234 48 L C 0.974 177.843 176.870 -0.002 0.000 1.156 48 L CA -0.318 54.491 54.840 -0.052 0.000 0.946 48 L CB -0.191 41.701 42.059 -0.279 0.000 1.216 48 L HN 0.293 nan 8.230 nan 0.000 0.493 49 S N -1.930 113.786 115.700 0.027 0.000 2.593 49 S HA 0.056 4.526 4.470 0.000 0.000 0.269 49 S C 0.064 174.717 174.600 0.088 0.000 1.334 49 S CA -0.522 57.714 58.200 0.059 0.000 1.015 49 S CB 0.550 63.779 63.200 0.050 0.000 0.912 49 S HN 0.316 nan 8.310 nan 0.000 0.541 50 H N 0.710 119.803 119.070 0.038 0.000 3.094 50 H HA 0.359 4.915 4.556 0.000 0.000 0.320 50 H C 1.601 176.953 175.328 0.040 0.000 1.000 50 H CA 1.666 57.742 56.048 0.045 0.000 1.413 50 H CB -0.315 29.469 29.762 0.036 0.000 1.405 50 H HN 1.237 nan 8.280 nan 0.000 0.586 51 G N 3.210 111.693 108.800 -0.528 0.000 2.148 51 G HA2 -0.323 3.637 3.960 0.000 0.000 0.254 51 G HA3 -0.323 3.637 3.960 0.000 0.000 0.254 51 G C 0.415 175.242 174.900 -0.121 0.000 0.981 51 G CA 0.443 45.342 45.100 -0.335 0.000 0.670 51 G HN 0.911 nan 8.290 nan 0.000 0.528 52 S N 0.072 115.732 115.700 -0.067 0.000 2.546 52 S HA 0.532 5.002 4.470 0.000 0.000 0.290 52 S C 1.844 176.430 174.600 -0.024 0.000 1.290 52 S CA 0.720 58.905 58.200 -0.025 0.000 1.069 52 S CB 0.975 64.183 63.200 0.013 0.000 0.846 52 S HN 1.650 nan 8.310 nan 0.000 0.495 53 A N 4.569 127.367 122.820 -0.036 0.000 2.014 53 A HA -0.049 4.271 4.320 0.000 0.000 0.218 53 A C 2.176 179.741 177.584 -0.031 0.000 1.163 53 A CA 1.154 53.173 52.037 -0.031 0.000 0.652 53 A CB -0.528 18.448 19.000 -0.039 0.000 0.808 53 A HN 0.942 nan 8.150 nan 0.000 0.449 54 Q N -0.509 119.243 119.800 -0.080 0.000 2.119 54 Q HA -0.106 4.234 4.340 0.000 0.000 0.201 54 Q C 2.127 178.173 176.000 0.077 0.000 0.972 54 Q CA 1.601 57.304 55.803 -0.167 0.000 0.847 54 Q CB -0.211 28.226 28.738 -0.502 0.000 0.903 54 Q HN 0.515 nan 8.270 nan 0.000 0.433 55 V N 1.294 121.303 119.914 0.157 0.000 2.358 55 V HA -0.248 3.872 4.120 0.000 0.000 0.246 55 V C 2.146 178.365 176.094 0.208 0.000 1.047 55 V CA 1.472 63.940 62.300 0.279 0.000 1.035 55 V CB -0.406 31.545 31.823 0.213 0.000 0.658 55 V HN 0.243 nan 8.190 nan 0.000 0.452 56 K N 0.833 121.297 120.400 0.107 0.000 2.032 56 K HA -0.126 4.194 4.320 0.000 0.000 0.209 56 K C 2.265 178.917 176.600 0.088 0.000 1.048 56 K CA 1.718 58.048 56.287 0.073 0.000 0.927 56 K CB -1.284 31.232 32.500 0.026 0.000 0.712 56 K HN 0.521 nan 8.250 nan 0.000 0.441 57 G N 0.428 109.283 108.800 0.092 0.000 2.418 57 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 57 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 57 G C 1.580 176.573 174.900 0.154 0.000 1.158 57 G CA 1.239 46.396 45.100 0.095 0.000 0.771 57 G HN 0.427 nan 8.290 nan 0.000 0.545 58 H N 0.632 119.809 119.070 0.179 0.000 2.389 58 H HA 0.053 4.609 4.556 0.000 0.000 0.299 58 H C 2.664 178.095 175.328 0.172 0.000 1.081 58 H CA 1.664 57.857 56.048 0.242 0.000 1.345 58 H CB -0.447 29.561 29.762 0.412 0.000 1.393 58 H HN 0.229 nan 8.280 nan 0.000 0.520 59 G N 0.346 109.209 108.800 0.105 0.000 2.422 59 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 59 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 59 G C 1.695 176.606 174.900 0.018 0.000 1.146 59 G CA 0.772 45.900 45.100 0.047 0.000 0.769 59 G HN 0.436 nan 8.290 nan 0.000 0.547 60 K N 0.587 121.002 120.400 0.025 0.000 2.097 60 K HA -0.054 4.266 4.320 0.000 0.000 0.205 60 K C 2.442 179.052 176.600 0.017 0.000 1.050 60 K CA 1.134 57.434 56.287 0.022 0.000 0.938 60 K CB -0.149 32.364 32.500 0.021 0.000 0.718 60 K HN 0.214 nan 8.250 nan 0.000 0.442 61 K N 0.267 120.656 120.400 -0.018 0.000 2.002 61 K HA -0.105 4.215 4.320 0.000 0.000 0.209 61 K C 2.083 178.668 176.600 -0.025 0.000 1.048 61 K CA 1.488 57.762 56.287 -0.022 0.000 0.930 61 K CB -0.195 32.277 32.500 -0.048 0.000 0.714 61 K HN -0.017 nan 8.250 nan 0.000 0.438 62 V N 1.645 121.499 119.914 -0.100 0.000 2.343 62 V HA -0.272 3.848 4.120 0.000 0.000 0.247 62 V C 2.418 178.555 176.094 0.071 0.000 1.051 62 V CA 2.068 64.350 62.300 -0.031 0.000 1.036 62 V CB -0.702 31.081 31.823 -0.066 0.000 0.654 62 V HN 0.378 nan 8.190 nan 0.000 0.451 63 A N -0.164 122.721 122.820 0.109 0.000 1.902 63 A HA -0.245 4.075 4.320 0.000 0.000 0.217 63 A C 1.988 179.720 177.584 0.248 0.000 1.181 63 A CA 1.998 54.178 52.037 0.237 0.000 0.623 63 A CB -0.636 18.478 19.000 0.190 0.000 0.818 63 A HN 0.533 nan 8.150 nan 0.000 0.443 64 D N 0.132 120.620 120.400 0.147 0.000 2.144 64 D HA -0.056 4.584 4.640 0.000 0.000 0.199 64 D C 2.181 178.556 176.300 0.125 0.000 0.984 64 D CA 1.490 55.571 54.000 0.135 0.000 0.834 64 D CB -0.416 40.435 40.800 0.084 0.000 0.955 64 D HN 0.432 nan 8.370 nan 0.000 0.465 65 A N 0.506 123.383 122.820 0.095 0.000 1.933 65 A HA -0.127 4.193 4.320 0.000 0.000 0.218 65 A C 2.040 179.657 177.584 0.056 0.000 1.175 65 A CA 0.813 52.893 52.037 0.071 0.000 0.628 65 A CB -0.458 18.577 19.000 0.060 0.000 0.814 65 A HN 0.129 nan 8.150 nan 0.000 0.444 66 L N -0.048 121.205 121.223 0.051 0.000 2.056 66 L HA -0.097 4.243 4.340 0.000 0.000 0.207 66 L C 2.652 179.435 176.870 -0.146 0.000 1.078 66 L CA 2.369 57.166 54.840 -0.072 0.000 0.749 66 L CB -1.688 40.274 42.059 -0.160 0.000 0.901 66 L HN 0.389 nan 8.230 nan 0.000 0.433 67 T N -0.668 113.941 114.554 0.091 0.000 2.759 67 T HA -0.199 4.151 4.350 0.000 0.000 0.269 67 T C 1.738 176.498 174.700 0.100 0.000 1.042 67 T CA 1.596 63.816 62.100 0.201 0.000 1.140 67 T CB -0.261 68.825 68.868 0.362 0.000 0.864 67 T HN 0.278 nan 8.240 nan 0.000 0.455 68 N N 1.279 120.053 118.700 0.123 0.000 2.188 68 N HA 0.017 4.757 4.740 0.000 0.000 0.184 68 N C 1.900 177.552 175.510 0.237 0.000 1.018 68 N CA 1.265 54.430 53.050 0.192 0.000 0.858 68 N CB -0.412 38.164 38.487 0.149 0.000 0.989 68 N HN 0.350 nan 8.380 nan 0.000 0.426 69 A N 0.013 122.910 122.820 0.130 0.000 1.877 69 A HA -0.065 4.255 4.320 0.000 0.000 0.216 69 A C 2.384 180.067 177.584 0.165 0.000 1.186 69 A CA 1.626 53.757 52.037 0.157 0.000 0.620 69 A CB -0.941 18.135 19.000 0.126 0.000 0.822 69 A HN 0.162 nan 8.150 nan 0.000 0.443 70 V N -0.045 119.875 119.914 0.009 0.000 2.287 70 V HA -0.268 3.852 4.120 0.000 0.000 0.248 70 V C 3.008 179.042 176.094 -0.099 0.000 1.053 70 V CA 1.979 64.172 62.300 -0.177 0.000 1.027 70 V CB -1.244 30.348 31.823 -0.385 0.000 0.646 70 V HN 0.609 nan 8.190 nan 0.000 0.447 71 A N -1.483 121.287 122.820 -0.083 0.000 2.070 71 A HA -0.171 4.149 4.320 0.000 0.000 0.220 71 A C 1.571 178.884 177.584 -0.451 0.000 1.159 71 A CA 1.302 53.199 52.037 -0.234 0.000 0.656 71 A CB -0.486 18.363 19.000 -0.252 0.000 0.800 71 A HN 0.746 nan 8.150 nan 0.000 0.453 72 H N -1.541 117.538 119.070 0.014 0.000 2.505 72 H HA 0.194 4.750 4.556 0.000 0.000 0.260 72 H C 1.240 176.587 175.328 0.031 0.000 1.168 72 H CA 0.108 56.168 56.048 0.020 0.000 0.945 72 H CB 0.205 29.980 29.762 0.021 0.000 1.800 72 H HN 0.214 nan 8.280 nan 0.000 0.586 73 V N 0.724 120.684 119.914 0.076 0.000 2.568 73 V HA -0.218 3.902 4.120 0.000 0.000 0.253 73 V C 1.441 177.582 176.094 0.077 0.000 1.072 73 V CA 2.038 64.393 62.300 0.093 0.000 1.084 73 V CB 0.036 31.875 31.823 0.027 0.000 0.676 73 V HN 0.453 nan 8.190 nan 0.000 0.469 74 D N -0.748 119.687 120.400 0.058 0.000 2.323 74 D HA -0.010 4.630 4.640 0.000 0.000 0.209 74 D C 0.559 176.892 176.300 0.056 0.000 0.973 74 D CA 0.904 54.932 54.000 0.047 0.000 0.874 74 D CB 0.277 41.096 40.800 0.031 0.000 0.930 74 D HN 0.509 nan 8.370 nan 0.000 0.521 75 D N -0.256 120.194 120.400 0.084 0.000 2.945 75 D HA 0.162 4.802 4.640 0.000 0.000 0.340 75 D C 1.189 177.528 176.300 0.066 0.000 1.240 75 D CA -0.107 53.934 54.000 0.068 0.000 0.749 75 D CB 0.099 40.944 40.800 0.075 0.000 1.217 75 D HN -0.171 nan 8.370 nan 0.000 0.514 76 M N -0.033 119.602 119.600 0.058 0.000 2.175 76 M HA 0.016 4.496 4.480 0.000 0.000 0.264 76 M C -0.839 175.456 176.300 -0.009 0.000 1.063 76 M CA 1.418 56.739 55.300 0.035 0.000 1.119 76 M CB -0.873 31.744 32.600 0.027 0.000 1.377 76 M HN 0.106 nan 8.290 nan 0.000 0.415 77 P HA -0.127 nan 4.420 nan 0.000 0.216 77 P C 0.836 178.121 177.300 -0.025 0.000 1.150 77 P CA 1.251 64.335 63.100 -0.026 0.000 0.843 77 P CB -0.085 31.602 31.700 -0.021 0.000 0.787 78 N N -1.056 117.630 118.700 -0.024 0.000 2.251 78 N HA -0.006 4.734 4.740 0.000 0.000 0.181 78 N C 1.690 177.162 175.510 -0.065 0.000 1.019 78 N CA 1.244 54.275 53.050 -0.033 0.000 0.862 78 N CB -0.982 37.489 38.487 -0.026 0.000 0.992 78 N HN -0.020 nan 8.380 nan 0.000 0.429 79 A N 0.098 122.859 122.820 -0.099 0.000 2.019 79 A HA -0.051 4.269 4.320 0.000 0.000 0.219 79 A C 1.529 179.052 177.584 -0.101 0.000 1.164 79 A CA 1.102 53.027 52.037 -0.187 0.000 0.644 79 A CB -0.190 18.643 19.000 -0.277 0.000 0.805 79 A HN 0.154 nan 8.150 nan 0.000 0.449 80 L N -1.095 120.096 121.223 -0.053 0.000 2.728 80 L HA 0.230 4.570 4.340 0.000 0.000 0.238 80 L C 2.156 179.020 176.870 -0.011 0.000 1.143 80 L CA 0.904 55.727 54.840 -0.028 0.000 0.937 80 L CB -0.430 41.606 42.059 -0.038 0.000 1.225 80 L HN 0.337 nan 8.230 nan 0.000 0.507 81 S N 0.340 116.031 115.700 -0.015 0.000 2.365 81 S HA -0.261 4.209 4.470 0.000 0.000 0.225 81 S C 2.208 176.821 174.600 0.022 0.000 1.039 81 S CA 1.722 59.923 58.200 0.001 0.000 1.033 81 S CB 0.116 63.314 63.200 -0.004 0.000 0.887 81 S HN 0.511 nan 8.310 nan 0.000 0.447 82 A N 0.454 123.288 122.820 0.023 0.000 1.930 82 A HA 0.067 4.387 4.320 0.000 0.000 0.217 82 A C 2.043 179.665 177.584 0.064 0.000 1.175 82 A CA 1.197 53.257 52.037 0.039 0.000 0.627 82 A CB -0.603 18.415 19.000 0.029 0.000 0.815 82 A HN 0.502 nan 8.150 nan 0.000 0.443 83 L N -0.029 121.243 121.223 0.081 0.000 2.156 83 L HA -0.051 4.289 4.340 0.000 0.000 0.208 83 L C 2.653 179.669 176.870 0.243 0.000 1.095 83 L CA 2.000 56.939 54.840 0.166 0.000 0.770 83 L CB -0.513 41.637 42.059 0.151 0.000 0.914 83 L HN 0.336 nan 8.230 nan 0.000 0.439 84 S N -0.648 115.122 115.700 0.117 0.000 2.368 84 S HA -0.164 4.306 4.470 0.000 0.000 0.224 84 S C 1.567 176.186 174.600 0.030 0.000 1.029 84 S CA 1.232 59.481 58.200 0.082 0.000 0.988 84 S CB -0.339 62.869 63.200 0.014 0.000 0.838 84 S HN 0.456 nan 8.310 nan 0.000 0.462 85 D N 1.392 121.800 120.400 0.014 0.000 2.104 85 D HA -0.077 4.563 4.640 0.000 0.000 0.194 85 D C 1.950 178.216 176.300 -0.056 0.000 0.994 85 D CA 0.653 54.642 54.000 -0.018 0.000 0.830 85 D CB -0.525 40.349 40.800 0.124 0.000 0.959 85 D HN 0.184 nan 8.370 nan 0.000 0.452 86 L N 0.806 122.030 121.223 0.001 0.000 1.990 86 L HA -0.218 4.122 4.340 0.000 0.000 0.213 86 L C 2.048 178.801 176.870 -0.194 0.000 1.072 86 L CA 2.028 56.824 54.840 -0.074 0.000 0.755 86 L CB -0.933 41.076 42.059 -0.084 0.000 0.889 86 L HN 0.083 nan 8.230 nan 0.000 0.432 87 H N -0.899 118.165 119.070 -0.010 0.000 2.389 87 H HA 0.090 4.646 4.556 0.000 0.000 0.299 87 H C 2.113 177.292 175.328 -0.247 0.000 1.081 87 H CA 1.403 57.462 56.048 0.017 0.000 1.345 87 H CB -0.317 29.590 29.762 0.241 0.000 1.393 87 H HN 0.500 nan 8.280 nan 0.000 0.520 88 A N 0.182 122.816 122.820 -0.311 0.000 1.968 88 A HA -0.138 4.182 4.320 0.000 0.000 0.217 88 A C 1.346 178.512 177.584 -0.696 0.000 1.169 88 A CA 1.520 53.065 52.037 -0.819 0.000 0.638 88 A CB -0.107 18.495 19.000 -0.663 0.000 0.812 88 A HN 0.454 nan 8.150 nan 0.000 0.446 89 H N -1.765 117.197 119.070 -0.181 0.000 2.729 89 H HA 0.226 4.783 4.556 0.000 0.000 0.263 89 H C 1.366 176.630 175.328 -0.106 0.000 0.961 89 H CA 1.143 57.114 56.048 -0.128 0.000 1.217 89 H CB 0.339 30.056 29.762 -0.076 0.000 1.447 89 H HN 0.388 nan 8.280 nan 0.000 0.496 90 K N 0.354 120.739 120.400 -0.025 0.000 2.324 90 K HA 0.244 4.565 4.320 0.000 0.000 0.222 90 K C 2.210 178.774 176.600 -0.061 0.000 1.107 90 K CA 0.119 56.387 56.287 -0.032 0.000 0.873 90 K CB -0.261 32.221 32.500 -0.031 0.000 1.270 90 K HN -0.055 nan 8.250 nan 0.000 0.456 91 L N 0.575 121.734 121.223 -0.107 0.000 2.046 91 L HA -0.035 4.305 4.340 0.000 0.000 0.208 91 L C 0.215 177.075 176.870 -0.017 0.000 1.077 91 L CA 0.717 55.507 54.840 -0.083 0.000 0.747 91 L CB -0.493 41.465 42.059 -0.170 0.000 0.896 91 L HN 0.227 nan 8.230 nan 0.000 0.432 92 R N -0.663 119.790 120.500 -0.078 0.000 3.405 92 R HA -0.133 4.207 4.340 0.000 0.000 0.258 92 R C -0.637 175.753 176.300 0.149 0.000 1.030 92 R CA 0.126 56.173 56.100 -0.087 0.000 0.691 92 R CB -2.307 27.955 30.300 -0.063 0.000 1.093 92 R HN 0.078 nan 8.270 nan 0.000 0.448 93 V N 1.147 121.161 119.914 0.166 0.000 2.529 93 V HA -0.034 4.086 4.120 0.000 0.000 0.292 93 V C 1.209 177.457 176.094 0.258 0.000 1.028 93 V CA -0.029 62.214 62.300 -0.095 0.000 1.074 93 V CB 0.929 32.554 31.823 -0.330 0.000 0.958 93 V HN 0.273 nan 8.190 nan 0.000 0.481 94 D N 6.903 127.435 120.400 0.219 0.000 2.450 94 D HA 0.033 4.673 4.640 0.000 0.000 0.247 94 D C -1.491 174.926 176.300 0.195 0.000 1.162 94 D CA -1.231 52.922 54.000 0.256 0.000 0.879 94 D CB 1.803 42.745 40.800 0.237 0.000 1.163 94 D HN 0.266 nan 8.370 nan 0.000 0.472 95 P HA -0.218 nan 4.420 nan 0.000 0.218 95 P C 1.532 178.930 177.300 0.164 0.000 1.150 95 P CA 1.230 64.385 63.100 0.091 0.000 0.841 95 P CB 0.035 31.636 31.700 -0.166 0.000 0.784 96 V N -2.811 117.148 119.914 0.074 0.000 2.594 96 V HA -0.261 3.860 4.120 0.000 0.000 0.253 96 V C 1.575 177.660 176.094 -0.014 0.000 1.069 96 V CA 2.178 64.492 62.300 0.023 0.000 1.082 96 V CB -1.892 29.937 31.823 0.009 0.000 0.680 96 V HN 0.064 nan 8.190 nan 0.000 0.469 97 N N 0.440 119.119 118.700 -0.036 0.000 2.309 97 N HA 0.035 4.775 4.740 0.000 0.000 0.182 97 N C 1.400 176.749 175.510 -0.269 0.000 1.018 97 N CA 1.499 54.441 53.050 -0.181 0.000 0.876 97 N CB -0.438 37.886 38.487 -0.272 0.000 0.972 97 N HN 0.561 nan 8.380 nan 0.000 0.434 98 F N 1.283 121.147 119.950 -0.143 0.000 2.293 98 F HA -0.022 4.505 4.527 0.000 0.000 0.300 98 F C 1.949 177.671 175.800 -0.129 0.000 1.086 98 F CA 0.866 58.778 58.000 -0.146 0.000 1.375 98 F CB -0.076 38.817 39.000 -0.179 0.000 1.045 98 F HN -0.028 nan 8.300 nan 0.000 0.516 99 K N 0.198 120.609 120.400 0.018 0.000 2.103 99 K HA -0.046 4.274 4.320 0.000 0.000 0.204 99 K C 1.968 178.517 176.600 -0.086 0.000 1.052 99 K CA 1.018 57.286 56.287 -0.032 0.000 0.945 99 K CB -0.280 32.182 32.500 -0.064 0.000 0.722 99 K HN 0.275 nan 8.250 nan 0.000 0.443 100 L N 0.622 121.721 121.223 -0.207 0.000 2.056 100 L HA -0.161 4.179 4.340 0.000 0.000 0.207 100 L C 2.403 179.199 176.870 -0.123 0.000 1.078 100 L CA 0.547 55.170 54.840 -0.361 0.000 0.749 100 L CB -0.496 41.199 42.059 -0.606 0.000 0.901 100 L HN 0.144 nan 8.230 nan 0.000 0.433 101 L N -0.364 120.789 121.223 -0.118 0.000 2.046 101 L HA -0.148 4.192 4.340 0.000 0.000 0.208 101 L C 2.597 179.462 176.870 -0.008 0.000 1.077 101 L CA 1.728 56.522 54.840 -0.077 0.000 0.747 101 L CB -0.589 41.394 42.059 -0.127 0.000 0.896 101 L HN 0.075 nan 8.230 nan 0.000 0.432 102 S N -1.278 114.431 115.700 0.015 0.000 2.370 102 S HA -0.277 4.194 4.470 0.000 0.000 0.226 102 S C 1.937 176.598 174.600 0.103 0.000 1.033 102 S CA 1.460 59.693 58.200 0.055 0.000 1.011 102 S CB -0.631 62.600 63.200 0.052 0.000 0.852 102 S HN 0.759 nan 8.310 nan 0.000 0.457 103 H N 0.748 119.833 119.070 0.025 0.000 2.321 103 H HA -0.056 4.500 4.556 0.000 0.000 0.300 103 H C 2.078 177.450 175.328 0.073 0.000 1.087 103 H CA 1.749 57.837 56.048 0.066 0.000 1.319 103 H CB -0.832 28.975 29.762 0.075 0.000 1.379 103 H HN 0.376 nan 8.280 nan 0.000 0.501 104 C N 0.124 119.380 119.300 -0.074 0.000 2.432 104 C HA 0.003 4.463 4.460 0.000 0.000 0.282 104 C C 2.984 177.910 174.990 -0.107 0.000 1.388 104 C CA 0.561 59.501 59.018 -0.129 0.000 1.777 104 C CB -1.166 26.572 27.740 -0.004 0.000 1.882 104 C HN 0.546 nan 8.230 nan 0.000 0.520 105 L N -0.394 120.806 121.223 -0.039 0.000 2.044 105 L HA -0.091 4.249 4.340 0.000 0.000 0.205 105 L C 2.503 179.351 176.870 -0.036 0.000 1.075 105 L CA 0.929 55.776 54.840 0.012 0.000 0.747 105 L CB -0.448 41.667 42.059 0.092 0.000 0.903 105 L HN 0.215 nan 8.230 nan 0.000 0.435 106 L N -0.669 120.531 121.223 -0.038 0.000 2.079 106 L HA -0.190 4.150 4.340 0.000 0.000 0.210 106 L C 2.415 179.078 176.870 -0.345 0.000 1.081 106 L CA 1.530 56.313 54.840 -0.094 0.000 0.752 106 L CB -0.817 41.283 42.059 0.069 0.000 0.896 106 L HN 0.020 nan 8.230 nan 0.000 0.433 107 V N -1.162 118.563 119.914 -0.314 0.000 2.427 107 V HA -0.267 3.853 4.120 0.000 0.000 0.248 107 V C 2.409 178.308 176.094 -0.324 0.000 1.051 107 V CA 1.974 64.070 62.300 -0.339 0.000 1.048 107 V CB -0.801 30.821 31.823 -0.336 0.000 0.666 107 V HN 0.466 nan 8.190 nan 0.000 0.456 108 T N 0.375 114.780 114.554 -0.248 0.000 2.737 108 T HA -0.119 4.231 4.350 0.000 0.000 0.265 108 T C 1.884 176.409 174.700 -0.291 0.000 1.038 108 T CA 1.250 63.230 62.100 -0.200 0.000 1.144 108 T CB -0.281 68.515 68.868 -0.120 0.000 0.866 108 T HN 0.144 nan 8.240 nan 0.000 0.434 109 L N 1.429 122.446 121.223 -0.342 0.000 2.012 109 L HA 0.014 4.354 4.340 0.000 0.000 0.210 109 L C 2.880 179.418 176.870 -0.554 0.000 1.073 109 L CA 1.708 56.319 54.840 -0.381 0.000 0.748 109 L CB -1.576 40.336 42.059 -0.245 0.000 0.891 109 L HN 0.250 nan 8.230 nan 0.000 0.431 110 A N -0.604 121.642 122.820 -0.956 0.000 1.917 110 A HA -0.209 4.111 4.320 0.000 0.000 0.219 110 A C 2.375 179.701 177.584 -0.430 0.000 1.182 110 A CA 2.024 53.498 52.037 -0.938 0.000 0.633 110 A CB -0.944 17.492 19.000 -0.940 0.000 0.819 110 A HN 0.409 nan 8.150 nan 0.000 0.448 111 A N -2.442 120.131 122.820 -0.412 0.000 2.168 111 A HA -0.059 4.261 4.320 0.000 0.000 0.215 111 A C 1.838 179.079 177.584 -0.571 0.000 1.152 111 A CA 1.366 53.154 52.037 -0.416 0.000 0.716 111 A CB -0.555 18.190 19.000 -0.425 0.000 0.794 111 A HN 0.696 nan 8.150 nan 0.000 0.465 112 H N -1.747 117.111 119.070 -0.354 0.000 2.927 112 H HA 0.311 4.867 4.556 0.000 0.000 0.255 112 H C -0.187 175.025 175.328 -0.194 0.000 0.974 112 H CA 0.302 56.148 56.048 -0.338 0.000 1.199 112 H CB 0.482 29.832 29.762 -0.686 0.000 1.447 112 H HN 0.324 nan 8.280 nan 0.000 0.467 113 L N 2.299 123.480 121.223 -0.070 0.000 2.581 113 L HA 0.253 4.593 4.340 0.000 0.000 0.241 113 L C -1.983 174.909 176.870 0.038 0.000 1.265 113 L CA -1.488 53.358 54.840 0.010 0.000 0.954 113 L CB 1.620 43.710 42.059 0.053 0.000 1.269 113 L HN -0.100 nan 8.230 nan 0.000 0.475 114 P HA -0.199 nan 4.420 nan 0.000 0.214 114 P C 1.666 179.012 177.300 0.078 0.000 1.163 114 P CA 1.481 64.604 63.100 0.038 0.000 0.883 114 P CB 0.409 32.112 31.700 0.005 0.000 0.788 115 A N 0.459 123.314 122.820 0.058 0.000 1.933 115 A HA -0.190 4.130 4.320 0.000 0.000 0.218 115 A C 1.958 179.589 177.584 0.077 0.000 1.175 115 A CA 1.694 53.766 52.037 0.058 0.000 0.628 115 A CB -0.962 18.063 19.000 0.042 0.000 0.814 115 A HN 0.251 nan 8.150 nan 0.000 0.444 116 E N -1.375 118.886 120.200 0.102 0.000 2.400 116 E HA 0.016 4.366 4.350 0.000 0.000 0.195 116 E C 0.053 176.758 176.600 0.175 0.000 1.012 116 E CA -0.135 56.335 56.400 0.117 0.000 0.875 116 E CB -0.392 29.373 29.700 0.109 0.000 0.859 116 E HN 0.476 nan 8.360 nan 0.000 0.498 117 F N 4.425 124.389 119.950 0.023 0.000 2.661 117 F HA 0.109 4.636 4.527 0.000 0.000 0.356 117 F C 0.437 176.268 175.800 0.050 0.000 1.244 117 F CA -0.566 57.449 58.000 0.025 0.000 1.290 117 F CB -0.422 38.568 39.000 -0.017 0.000 1.677 117 F HN -0.185 nan 8.300 nan 0.000 0.649 118 T N 0.962 115.465 114.554 -0.085 0.000 2.824 118 T HA 0.337 4.687 4.350 0.000 0.000 0.277 118 T C -1.662 172.931 174.700 -0.179 0.000 0.975 118 T CA -1.758 60.290 62.100 -0.087 0.000 0.966 118 T CB 1.400 70.249 68.868 -0.032 0.000 1.054 118 T HN 0.082 nan 8.240 nan 0.000 0.533 119 P HA -0.005 nan 4.420 nan 0.000 0.216 119 P C 1.575 178.804 177.300 -0.119 0.000 1.150 119 P CA 1.461 64.488 63.100 -0.121 0.000 0.837 119 P CB -0.280 31.371 31.700 -0.082 0.000 0.786 120 A N -0.812 121.960 122.820 -0.080 0.000 1.897 120 A HA -0.119 4.201 4.320 0.000 0.000 0.215 120 A C 2.299 179.856 177.584 -0.044 0.000 1.181 120 A CA 1.553 53.557 52.037 -0.054 0.000 0.620 120 A CB -1.580 17.401 19.000 -0.032 0.000 0.821 120 A HN 0.009 nan 8.150 nan 0.000 0.443 121 V N -0.374 119.506 119.914 -0.056 0.000 2.427 121 V HA -0.288 3.832 4.120 0.000 0.000 0.248 121 V C 2.400 178.470 176.094 -0.040 0.000 1.051 121 V CA 2.267 64.551 62.300 -0.027 0.000 1.048 121 V CB -1.080 30.741 31.823 -0.003 0.000 0.666 121 V HN 0.854 nan 8.190 nan 0.000 0.456 122 H N 0.195 119.029 119.070 -0.395 0.000 2.352 122 H HA -0.195 4.361 4.556 0.000 0.000 0.299 122 H C 2.226 177.478 175.328 -0.127 0.000 1.097 122 H CA 1.503 57.244 56.048 -0.512 0.000 1.311 122 H CB 0.099 29.411 29.762 -0.750 0.000 1.377 122 H HN 0.429 nan 8.280 nan 0.000 0.504 123 A N -0.129 122.706 122.820 0.024 0.000 1.898 123 A HA -0.127 4.193 4.320 0.000 0.000 0.216 123 A C 2.558 180.183 177.584 0.068 0.000 1.181 123 A CA 1.534 53.575 52.037 0.006 0.000 0.620 123 A CB -0.593 18.373 19.000 -0.056 0.000 0.819 123 A HN 0.478 nan 8.150 nan 0.000 0.442 124 S N -0.024 115.716 115.700 0.066 0.000 2.368 124 S HA -0.057 4.413 4.470 0.000 0.000 0.224 124 S C 1.821 176.516 174.600 0.158 0.000 1.029 124 S CA 1.327 59.578 58.200 0.085 0.000 0.988 124 S CB -0.434 62.796 63.200 0.050 0.000 0.838 124 S HN 0.492 nan 8.310 nan 0.000 0.462 125 L N 1.090 122.427 121.223 0.191 0.000 2.083 125 L HA -0.156 4.184 4.340 0.000 0.000 0.209 125 L C 2.352 179.403 176.870 0.301 0.000 1.083 125 L CA 1.353 56.365 54.840 0.288 0.000 0.752 125 L CB -0.495 41.763 42.059 0.332 0.000 0.899 125 L HN 0.270 nan 8.230 nan 0.000 0.433 126 D N 0.075 120.628 120.400 0.255 0.000 2.117 126 D HA -0.176 4.464 4.640 0.000 0.000 0.198 126 D C 2.181 178.562 176.300 0.134 0.000 0.982 126 D CA 1.253 55.378 54.000 0.208 0.000 0.828 126 D CB 0.192 41.120 40.800 0.215 0.000 0.967 126 D HN 0.078 nan 8.370 nan 0.000 0.464 127 K N -0.819 119.656 120.400 0.126 0.000 2.097 127 K HA -0.118 4.202 4.320 0.000 0.000 0.206 127 K C 2.011 178.666 176.600 0.093 0.000 1.049 127 K CA 0.818 57.155 56.287 0.084 0.000 0.933 127 K CB -0.291 32.255 32.500 0.078 0.000 0.717 127 K HN 0.194 nan 8.250 nan 0.000 0.442 128 F N 1.889 121.844 119.950 0.007 0.000 2.075 128 F HA -0.159 4.368 4.527 0.000 0.000 0.297 128 F C 1.711 177.492 175.800 -0.032 0.000 1.113 128 F CA 1.360 59.348 58.000 -0.020 0.000 1.218 128 F CB -0.350 38.635 39.000 -0.024 0.000 0.984 128 F HN -0.127 nan 8.300 nan 0.000 0.472 129 L N 0.031 121.126 121.223 -0.213 0.000 2.131 129 L HA -0.181 4.159 4.340 0.000 0.000 0.210 129 L C 2.747 179.481 176.870 -0.226 0.000 1.092 129 L CA 1.040 55.704 54.840 -0.294 0.000 0.759 129 L CB -1.171 40.863 42.059 -0.041 0.000 0.903 129 L HN 0.305 nan 8.230 nan 0.000 0.435 130 A N -0.782 121.961 122.820 -0.129 0.000 1.930 130 A HA -0.153 4.167 4.320 0.000 0.000 0.217 130 A C 2.510 179.996 177.584 -0.164 0.000 1.175 130 A CA 1.877 53.848 52.037 -0.109 0.000 0.627 130 A CB -0.448 18.521 19.000 -0.051 0.000 0.815 130 A HN 0.347 nan 8.150 nan 0.000 0.443 131 S N -0.425 115.164 115.700 -0.185 0.000 2.383 131 S HA -0.101 4.369 4.470 0.000 0.000 0.227 131 S C 1.896 176.344 174.600 -0.253 0.000 1.026 131 S CA 1.305 59.396 58.200 -0.182 0.000 0.981 131 S CB -0.374 62.754 63.200 -0.120 0.000 0.818 131 S HN 0.335 nan 8.310 nan 0.000 0.472 132 V N 1.859 121.544 119.914 -0.382 0.000 2.295 132 V HA -0.166 3.954 4.120 0.000 0.000 0.246 132 V C 2.400 178.307 176.094 -0.311 0.000 1.049 132 V CA 1.960 64.035 62.300 -0.375 0.000 1.024 132 V CB -0.957 30.556 31.823 -0.518 0.000 0.648 132 V HN 0.433 nan 8.190 nan 0.000 0.447 133 S N -0.394 115.129 115.700 -0.296 0.000 2.383 133 S HA -0.213 4.258 4.470 0.000 0.000 0.229 133 S C 2.046 176.353 174.600 -0.488 0.000 1.030 133 S CA 1.915 59.885 58.200 -0.384 0.000 1.002 133 S CB -0.452 62.620 63.200 -0.214 0.000 0.829 133 S HN 0.683 nan 8.310 nan 0.000 0.467 134 T N 2.000 116.358 114.554 -0.328 0.000 2.777 134 T HA -0.036 4.314 4.350 0.000 0.000 0.266 134 T C 1.939 176.476 174.700 -0.273 0.000 1.040 134 T CA 1.147 63.077 62.100 -0.284 0.000 1.141 134 T CB -0.333 68.422 68.868 -0.189 0.000 0.868 134 T HN 0.202 nan 8.240 nan 0.000 0.444 135 V N 1.652 121.422 119.914 -0.239 0.000 2.358 135 V HA -0.042 4.078 4.120 0.000 0.000 0.246 135 V C 2.411 178.380 176.094 -0.209 0.000 1.047 135 V CA 1.267 63.458 62.300 -0.183 0.000 1.035 135 V CB -0.624 31.115 31.823 -0.141 0.000 0.658 135 V HN 0.464 nan 8.190 nan 0.000 0.452 136 L N 0.819 121.859 121.223 -0.306 0.000 2.353 136 L HA -0.093 4.247 4.340 0.000 0.000 0.220 136 L C 2.096 178.753 176.870 -0.356 0.000 1.133 136 L CA 1.844 56.489 54.840 -0.325 0.000 0.798 136 L CB -0.898 40.894 42.059 -0.446 0.000 0.922 136 L HN 0.610 nan 8.230 nan 0.000 0.445 137 T N -5.856 108.394 114.554 -0.507 0.000 3.084 137 T HA 0.052 4.402 4.350 0.000 0.000 0.270 137 T C 1.629 176.161 174.700 -0.280 0.000 1.008 137 T CA 0.358 62.093 62.100 -0.608 0.000 0.900 137 T CB 0.219 68.486 68.868 -1.003 0.000 1.084 137 T HN 0.268 nan 8.240 nan 0.000 0.538 138 S N 2.031 117.638 115.700 -0.155 0.000 2.474 138 S HA 0.028 4.498 4.470 0.000 0.000 0.235 138 S C 1.450 176.053 174.600 0.005 0.000 0.997 138 S CA 0.236 58.387 58.200 -0.081 0.000 0.949 138 S CB -0.453 62.700 63.200 -0.078 0.000 0.766 138 S HN 0.587 nan 8.310 nan 0.000 0.517 139 K N -0.442 119.997 120.400 0.066 0.000 2.455 139 K HA 0.265 4.585 4.320 0.000 0.000 0.206 139 K C 0.197 176.856 176.600 0.099 0.000 1.027 139 K CA -0.259 56.066 56.287 0.063 0.000 1.113 139 K CB 0.043 32.540 32.500 -0.006 0.000 0.850 139 K HN 0.220 nan 8.250 nan 0.000 0.503 140 Y N 2.149 122.398 120.300 -0.085 0.000 2.274 140 Y HA -0.161 4.389 4.550 0.000 0.000 0.290 140 Y C 1.015 176.916 175.900 0.002 0.000 1.145 140 Y CA 0.816 58.885 58.100 -0.051 0.000 1.203 140 Y CB 0.051 38.485 38.460 -0.043 0.000 0.984 140 Y HN 0.157 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.594 120.500 0.157 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.160 56.100 0.101 0.000 0.921 141 R CB 0.000 30.354 30.300 0.091 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535