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 1a9w_1_C 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 0.000 176.098 176.094 0.007 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 1 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 2 L N 3.350 124.583 121.223 0.017 0.000 2.292 2 L HA 0.694 5.033 4.340 -0.000 0.000 0.284 2 L C 0.870 177.748 176.870 0.014 0.000 1.065 2 L CA 0.618 55.475 54.840 0.027 0.000 0.806 2 L CB 1.758 43.848 42.059 0.052 0.000 1.175 2 L HN 0.982 nan 8.230 nan 0.000 0.431 3 S N 3.255 118.961 115.700 0.010 0.000 2.645 3 S HA 0.429 4.899 4.470 -0.000 0.000 0.266 3 S C -1.912 172.688 174.600 0.000 0.000 1.258 3 S CA -0.990 57.212 58.200 0.002 0.000 0.990 3 S CB 0.693 63.892 63.200 -0.000 0.000 0.967 3 S HN 0.490 nan 8.310 nan 0.000 0.556 4 P HA 0.040 nan 4.420 nan 0.000 0.218 4 P C 1.474 178.769 177.300 -0.009 0.000 1.149 4 P CA 1.610 64.706 63.100 -0.007 0.000 0.817 4 P CB -0.217 31.479 31.700 -0.007 0.000 0.785 5 A N -0.079 122.736 122.820 -0.008 0.000 1.930 5 A HA -0.206 4.113 4.320 -0.000 0.000 0.217 5 A C 1.988 179.565 177.584 -0.011 0.000 1.175 5 A CA 1.854 53.885 52.037 -0.009 0.000 0.627 5 A CB -1.285 17.709 19.000 -0.009 0.000 0.815 5 A HN 0.091 nan 8.150 nan 0.000 0.443 6 D N 0.082 120.479 120.400 -0.006 0.000 2.097 6 D HA -0.134 4.505 4.640 -0.000 0.000 0.195 6 D C 1.882 178.169 176.300 -0.023 0.000 0.989 6 D CA 1.428 55.426 54.000 -0.002 0.000 0.827 6 D CB -0.300 40.511 40.800 0.019 0.000 0.966 6 D HN 0.504 nan 8.370 nan 0.000 0.456 7 K N 0.207 120.592 120.400 -0.024 0.000 2.103 7 K HA -0.082 4.237 4.320 -0.000 0.000 0.207 7 K C 2.184 178.752 176.600 -0.055 0.000 1.048 7 K CA 1.123 57.382 56.287 -0.048 0.000 0.930 7 K CB -0.224 32.258 32.500 -0.029 0.000 0.716 7 K HN 0.062 nan 8.250 nan 0.000 0.444 8 T N 1.442 115.976 114.554 -0.033 0.000 2.737 8 T HA -0.074 4.275 4.350 -0.000 0.000 0.265 8 T C 1.628 176.315 174.700 -0.023 0.000 1.038 8 T CA 1.138 63.224 62.100 -0.024 0.000 1.144 8 T CB -0.201 68.658 68.868 -0.015 0.000 0.866 8 T HN 0.192 nan 8.240 nan 0.000 0.434 9 N N 1.019 119.705 118.700 -0.023 0.000 2.084 9 N HA -0.069 4.671 4.740 -0.000 0.000 0.190 9 N C 1.995 177.495 175.510 -0.018 0.000 1.030 9 N CA 0.826 53.867 53.050 -0.014 0.000 0.849 9 N CB -0.723 37.754 38.487 -0.015 0.000 1.012 9 N HN 0.195 nan 8.380 nan 0.000 0.423 10 V N 1.581 121.452 119.914 -0.071 0.000 2.343 10 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 10 V C 2.187 178.223 176.094 -0.097 0.000 1.051 10 V CA 1.545 63.749 62.300 -0.159 0.000 1.036 10 V CB -0.361 31.216 31.823 -0.410 0.000 0.654 10 V HN 0.306 nan 8.190 nan 0.000 0.451 11 K N 0.199 120.554 120.400 -0.075 0.000 2.057 11 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 11 K C 2.336 178.968 176.600 0.053 0.000 1.050 11 K CA 1.389 57.670 56.287 -0.011 0.000 0.935 11 K CB -0.417 32.067 32.500 -0.026 0.000 0.715 11 K HN 0.456 nan 8.250 nan 0.000 0.439 12 A N 1.480 124.321 122.820 0.034 0.000 1.902 12 A HA -0.103 4.216 4.320 -0.000 0.000 0.217 12 A C 2.356 179.984 177.584 0.073 0.000 1.181 12 A CA 1.845 53.908 52.037 0.044 0.000 0.623 12 A CB -0.681 18.335 19.000 0.027 0.000 0.818 12 A HN 0.329 nan 8.150 nan 0.000 0.443 13 A N -1.663 121.215 122.820 0.096 0.000 1.873 13 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 13 A C 2.140 179.840 177.584 0.194 0.000 1.186 13 A CA 1.214 53.336 52.037 0.141 0.000 0.616 13 A CB -0.904 18.192 19.000 0.161 0.000 0.823 13 A HN 0.816 nan 8.150 nan 0.000 0.442 14 W N 0.756 122.058 121.300 0.002 0.000 2.392 14 W HA -0.115 4.545 4.660 -0.001 0.000 0.279 14 W C 2.001 178.537 176.519 0.030 0.000 1.225 14 W CA 1.088 58.443 57.345 0.017 0.000 1.233 14 W CB -0.120 29.320 29.460 -0.034 0.000 1.122 14 W HN 0.421 nan 8.180 nan 0.000 0.561 15 G N 0.735 109.593 108.800 0.095 0.000 2.402 15 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 15 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 15 G C 1.492 176.371 174.900 -0.034 0.000 1.162 15 G CA 0.772 45.882 45.100 0.016 0.000 0.777 15 G HN 0.192 nan 8.290 nan 0.000 0.539 16 K N -0.010 120.390 120.400 -0.001 0.000 2.211 16 K HA 0.048 4.367 4.320 -0.000 0.000 0.203 16 K C 2.468 179.068 176.600 0.001 0.000 1.050 16 K CA 0.535 56.830 56.287 0.013 0.000 0.945 16 K CB -0.054 32.475 32.500 0.047 0.000 0.732 16 K HN 0.211 nan 8.250 nan 0.000 0.451 17 V N 0.556 120.414 119.914 -0.093 0.000 2.307 17 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 17 V C 1.753 177.728 176.094 -0.198 0.000 1.045 17 V CA 1.766 63.986 62.300 -0.133 0.000 1.024 17 V CB -1.135 30.365 31.823 -0.538 0.000 0.651 17 V HN 0.663 nan 8.190 nan 0.000 0.449 18 G N 0.339 108.960 108.800 -0.299 0.000 2.685 18 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.329 18 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.329 18 G C 1.276 175.984 174.900 -0.320 0.000 1.271 18 G CA 1.126 46.075 45.100 -0.252 0.000 1.003 18 G HN 1.079 nan 8.290 nan 0.000 0.549 19 A N -1.185 121.415 122.820 -0.368 0.000 1.972 19 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 19 A C 1.852 179.079 177.584 -0.595 0.000 1.169 19 A CA 2.188 53.941 52.037 -0.473 0.000 0.635 19 A CB -0.649 18.031 19.000 -0.534 0.000 0.810 19 A HN 0.797 nan 8.150 nan 0.000 0.446 20 H N -0.429 118.379 119.070 -0.438 0.000 2.553 20 H HA 0.272 4.828 4.556 -0.000 0.000 0.269 20 H C 2.178 176.963 175.328 -0.905 0.000 1.011 20 H CA 0.587 56.195 56.048 -0.734 0.000 1.150 20 H CB -0.392 28.731 29.762 -1.066 0.000 1.339 20 H HN 0.563 nan 8.280 nan 0.000 0.604 21 A N 1.172 123.687 122.820 -0.509 0.000 1.917 21 A HA -0.167 4.152 4.320 -0.000 0.000 0.219 21 A C 2.786 180.279 177.584 -0.151 0.000 1.182 21 A CA 1.739 53.577 52.037 -0.331 0.000 0.633 21 A CB -1.053 17.795 19.000 -0.252 0.000 0.819 21 A HN 0.483 nan 8.150 nan 0.000 0.448 22 G N -1.491 107.217 108.800 -0.152 0.000 2.403 22 G HA2 0.063 4.023 3.960 -0.000 0.000 0.216 22 G HA3 0.063 4.023 3.960 -0.000 0.000 0.216 22 G C 1.479 176.341 174.900 -0.065 0.000 1.154 22 G CA 1.613 46.672 45.100 -0.067 0.000 0.784 22 G HN 0.730 nan 8.290 nan 0.000 0.538 23 E N 0.382 120.493 120.200 -0.148 0.000 2.150 23 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 23 E C 2.117 178.719 176.600 0.003 0.000 0.985 23 E CA 1.011 57.356 56.400 -0.091 0.000 0.814 23 E CB -0.676 28.949 29.700 -0.125 0.000 0.752 23 E HN 0.524 nan 8.360 nan 0.000 0.466 24 Y N 0.564 120.794 120.300 -0.116 0.000 2.263 24 Y HA 0.186 4.736 4.550 -0.000 0.000 0.292 24 Y C 2.914 178.769 175.900 -0.076 0.000 1.130 24 Y CA 0.372 58.371 58.100 -0.167 0.000 1.179 24 Y CB -1.024 37.320 38.460 -0.194 0.000 0.998 24 Y HN 0.311 nan 8.280 nan 0.000 0.532 25 G N -0.339 108.539 108.800 0.132 0.000 2.408 25 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 25 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 25 G C 1.949 176.883 174.900 0.055 0.000 1.150 25 G CA 1.028 46.186 45.100 0.097 0.000 0.776 25 G HN 0.438 nan 8.290 nan 0.000 0.542 26 A N 0.663 123.515 122.820 0.055 0.000 1.902 26 A HA -0.023 4.296 4.320 -0.000 0.000 0.217 26 A C 2.143 179.747 177.584 0.032 0.000 1.181 26 A CA 1.998 54.068 52.037 0.054 0.000 0.623 26 A CB -0.433 18.600 19.000 0.055 0.000 0.818 26 A HN 0.467 nan 8.150 nan 0.000 0.443 27 E N -0.201 120.017 120.200 0.031 0.000 2.072 27 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 27 E C 2.150 178.729 176.600 -0.035 0.000 0.985 27 E CA 0.895 57.302 56.400 0.012 0.000 0.801 27 E CB -0.247 29.469 29.700 0.027 0.000 0.750 27 E HN 0.525 nan 8.360 nan 0.000 0.452 28 A N 1.035 123.829 122.820 -0.043 0.000 1.940 28 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 28 A C 2.171 179.664 177.584 -0.152 0.000 1.176 28 A CA 1.184 53.173 52.037 -0.080 0.000 0.631 28 A CB -0.622 18.350 19.000 -0.046 0.000 0.814 28 A HN 0.312 nan 8.150 nan 0.000 0.446 29 L N -1.051 120.059 121.223 -0.188 0.000 2.072 29 L HA -0.122 4.217 4.340 -0.000 0.000 0.205 29 L C 3.194 179.759 176.870 -0.509 0.000 1.079 29 L CA 1.456 56.027 54.840 -0.448 0.000 0.752 29 L CB -0.748 41.120 42.059 -0.319 0.000 0.906 29 L HN 0.601 nan 8.230 nan 0.000 0.436 30 E N 0.702 120.816 120.200 -0.143 0.000 2.110 30 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 30 E C 2.191 178.776 176.600 -0.024 0.000 0.988 30 E CA 1.506 57.917 56.400 0.018 0.000 0.804 30 E CB -0.570 29.160 29.700 0.050 0.000 0.745 30 E HN 0.507 nan 8.360 nan 0.000 0.458 31 R N -1.097 119.353 120.500 -0.084 0.000 2.073 31 R HA 0.121 4.461 4.340 -0.000 0.000 0.229 31 R C 2.677 178.915 176.300 -0.103 0.000 1.120 31 R CA 1.527 57.576 56.100 -0.085 0.000 0.967 31 R CB -0.322 29.923 30.300 -0.092 0.000 0.862 31 R HN 0.520 nan 8.270 nan 0.000 0.436 32 M N 0.173 119.687 119.600 -0.144 0.000 2.117 32 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 32 M C 1.291 177.602 176.300 0.018 0.000 1.065 32 M CA 1.758 57.030 55.300 -0.047 0.000 1.114 32 M CB -0.005 32.482 32.600 -0.188 0.000 1.361 32 M HN 0.010 nan 8.290 nan 0.000 0.408 33 F N 0.590 120.560 119.950 0.034 0.000 2.171 33 F HA -0.150 4.376 4.527 -0.001 0.000 0.300 33 F C 2.125 177.925 175.800 -0.000 0.000 1.090 33 F CA 1.172 59.185 58.000 0.023 0.000 1.293 33 F CB -1.074 37.914 39.000 -0.020 0.000 1.013 33 F HN 0.158 nan 8.300 nan 0.000 0.486 34 L N -1.136 120.164 121.223 0.128 0.000 2.049 34 L HA -0.166 4.174 4.340 -0.000 0.000 0.203 34 L C 2.449 179.265 176.870 -0.091 0.000 1.074 34 L CA 1.217 56.070 54.840 0.022 0.000 0.749 34 L CB -0.514 41.541 42.059 -0.006 0.000 0.907 34 L HN -0.013 nan 8.230 nan 0.000 0.439 35 S N -0.770 114.778 115.700 -0.253 0.000 2.406 35 S HA -0.000 4.469 4.470 -0.000 0.000 0.228 35 S C 0.092 174.220 174.600 -0.788 0.000 1.020 35 S CA 0.823 58.658 58.200 -0.607 0.000 0.965 35 S CB -0.035 62.605 63.200 -0.934 0.000 0.798 35 S HN 0.192 nan 8.310 nan 0.000 0.488 36 F N 1.190 121.188 119.950 0.080 0.000 2.686 36 F HA 0.375 4.902 4.527 -0.001 0.000 0.365 36 F C -2.027 173.852 175.800 0.132 0.000 1.196 36 F CA -2.621 55.433 58.000 0.091 0.000 1.198 36 F CB 1.058 40.105 39.000 0.078 0.000 1.454 36 F HN -0.080 nan 8.300 nan 0.000 0.539 37 P HA -0.172 nan 4.420 nan 0.000 0.221 37 P C 1.417 178.843 177.300 0.210 0.000 1.145 37 P CA 1.588 64.805 63.100 0.194 0.000 0.795 37 P CB -0.139 31.631 31.700 0.116 0.000 0.775 38 T N -2.672 112.015 114.554 0.221 0.000 3.007 38 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 38 T C 1.724 176.590 174.700 0.276 0.000 1.107 38 T CA 1.816 64.036 62.100 0.200 0.000 1.118 38 T CB -1.720 67.252 68.868 0.173 0.000 0.889 38 T HN 0.267 nan 8.240 nan 0.000 0.506 39 T N -0.330 114.433 114.554 0.350 0.000 3.072 39 T HA 0.121 4.470 4.350 -0.000 0.000 0.266 39 T C 1.731 176.774 174.700 0.572 0.000 1.127 39 T CA 0.353 62.729 62.100 0.459 0.000 1.107 39 T CB -0.393 68.707 68.868 0.387 0.000 0.910 39 T HN 0.405 nan 8.240 nan 0.000 0.513 40 K N 1.351 121.984 120.400 0.388 0.000 2.283 40 K HA -0.041 4.278 4.320 -0.000 0.000 0.202 40 K C 2.483 179.186 176.600 0.172 0.000 1.048 40 K CA 1.499 57.901 56.287 0.192 0.000 0.948 40 K CB -0.331 32.180 32.500 0.019 0.000 0.742 40 K HN 0.657 nan 8.250 nan 0.000 0.458 41 T N -2.167 112.478 114.554 0.152 0.000 3.113 41 T HA -0.099 4.251 4.350 -0.000 0.000 0.263 41 T C 1.385 176.009 174.700 -0.127 0.000 1.143 41 T CA 0.684 62.778 62.100 -0.009 0.000 1.090 41 T CB -0.232 68.581 68.868 -0.091 0.000 0.922 41 T HN 0.165 nan 8.240 nan 0.000 0.521 42 Y N 0.118 120.426 120.300 0.012 0.000 2.500 42 Y HA 0.408 4.958 4.550 -0.001 0.000 0.270 42 Y C 0.257 175.852 175.900 -0.508 0.000 1.134 42 Y CA -0.638 57.318 58.100 -0.240 0.000 1.293 42 Y CB 0.311 38.568 38.460 -0.339 0.000 1.063 42 Y HN 0.248 nan 8.280 nan 0.000 0.534 43 F N -0.406 119.529 119.950 -0.025 0.000 2.523 43 F HA 0.373 4.899 4.527 -0.000 0.000 0.322 43 F C -2.122 173.589 175.800 -0.148 0.000 1.361 43 F CA -2.555 55.280 58.000 -0.275 0.000 1.151 43 F CB 0.671 39.267 39.000 -0.673 0.000 1.391 43 F HN -0.101 nan 8.300 nan 0.000 0.566 44 P HA -0.148 nan 4.420 nan 0.000 0.220 44 P C 1.534 178.952 177.300 0.197 0.000 1.152 44 P CA 1.336 64.522 63.100 0.144 0.000 0.812 44 P CB -0.074 31.695 31.700 0.115 0.000 0.792 45 H N -2.655 116.505 119.070 0.150 0.000 2.556 45 H HA 0.109 4.665 4.556 -0.000 0.000 0.268 45 H C 0.064 175.580 175.328 0.313 0.000 0.996 45 H CA -0.070 56.095 56.048 0.195 0.000 1.157 45 H CB -0.973 28.904 29.762 0.191 0.000 1.355 45 H HN 0.073 nan 8.280 nan 0.000 0.597 46 F N 2.140 121.905 119.950 -0.308 0.000 2.399 46 F HA 0.206 4.732 4.527 -0.001 0.000 0.334 46 F C 0.296 176.000 175.800 -0.159 0.000 1.097 46 F CA -1.593 56.254 58.000 -0.256 0.000 1.076 46 F CB 1.434 40.250 39.000 -0.307 0.000 1.162 46 F HN -0.003 nan 8.300 nan 0.000 0.495 47 D N 3.637 124.001 120.400 -0.060 0.000 2.411 47 D HA 0.193 4.833 4.640 -0.000 0.000 0.225 47 D C 0.207 176.471 176.300 -0.060 0.000 1.156 47 D CA 0.079 54.043 54.000 -0.060 0.000 0.874 47 D CB 0.238 40.988 40.800 -0.084 0.000 1.034 47 D HN 0.489 nan 8.370 nan 0.000 0.502 48 L N 2.649 123.826 121.223 -0.076 0.000 2.645 48 L HA 0.107 4.447 4.340 -0.000 0.000 0.234 48 L C 0.964 177.793 176.870 -0.068 0.000 1.165 48 L CA -0.344 54.418 54.840 -0.131 0.000 0.944 48 L CB -0.741 41.124 42.059 -0.324 0.000 1.149 48 L HN 0.328 nan 8.230 nan 0.000 0.446 49 S N -2.073 113.603 115.700 -0.040 0.000 2.584 49 S HA 0.164 4.634 4.470 -0.000 0.000 0.270 49 S C 1.772 176.372 174.600 0.001 0.000 1.346 49 S CA 0.191 58.380 58.200 -0.019 0.000 1.018 49 S CB 0.461 63.650 63.200 -0.019 0.000 0.899 49 S HN 0.472 nan 8.310 nan 0.000 0.542 50 H N 1.344 120.419 119.070 0.008 0.000 2.153 50 H HA -0.215 4.341 4.556 -0.000 0.000 0.230 50 H C 1.790 177.133 175.328 0.025 0.000 1.121 50 H CA 2.117 58.176 56.048 0.018 0.000 1.439 50 H CB -1.372 28.396 29.762 0.011 0.000 1.749 50 H HN 1.320 nan 8.280 nan 0.000 0.752 51 G N -0.033 108.775 108.800 0.015 0.000 4.294 51 G HA2 0.404 4.364 3.960 -0.000 0.000 0.301 51 G HA3 0.404 4.364 3.960 -0.000 0.000 0.301 51 G C 0.368 175.272 174.900 0.008 0.000 1.321 51 G CA 0.922 46.032 45.100 0.017 0.000 1.190 51 G HN 0.883 nan 8.290 nan 0.000 0.600 52 S N 0.022 115.725 115.700 0.006 0.000 2.558 52 S HA 0.277 4.747 4.470 -0.000 0.000 0.291 52 S C 1.824 176.412 174.600 -0.021 0.000 1.306 52 S CA 0.323 58.512 58.200 -0.019 0.000 1.056 52 S CB 0.855 64.038 63.200 -0.028 0.000 0.836 52 S HN 0.643 nan 8.310 nan 0.000 0.504 53 A N 4.257 127.048 122.820 -0.048 0.000 2.016 53 A HA -0.026 4.293 4.320 -0.000 0.000 0.217 53 A C 2.109 179.652 177.584 -0.068 0.000 1.162 53 A CA 1.114 53.124 52.037 -0.044 0.000 0.662 53 A CB -0.453 18.518 19.000 -0.048 0.000 0.812 53 A HN 0.938 nan 8.150 nan 0.000 0.450 54 Q N -0.432 119.272 119.800 -0.160 0.000 2.046 54 Q HA -0.099 4.240 4.340 -0.000 0.000 0.200 54 Q C 2.145 178.095 176.000 -0.083 0.000 0.975 54 Q CA 1.629 57.243 55.803 -0.314 0.000 0.836 54 Q CB -0.325 27.922 28.738 -0.817 0.000 0.896 54 Q HN 0.476 nan 8.270 nan 0.000 0.428 55 V N 1.555 121.489 119.914 0.033 0.000 2.295 55 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 55 V C 2.639 178.841 176.094 0.180 0.000 1.049 55 V CA 2.471 64.903 62.300 0.219 0.000 1.024 55 V CB -1.106 30.835 31.823 0.197 0.000 0.648 55 V HN 0.463 nan 8.190 nan 0.000 0.447 56 K N 0.429 120.888 120.400 0.099 0.000 2.147 56 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 56 K C 2.198 178.849 176.600 0.084 0.000 1.049 56 K CA 1.677 58.010 56.287 0.076 0.000 0.936 56 K CB -1.469 31.056 32.500 0.042 0.000 0.722 56 K HN 0.627 nan 8.250 nan 0.000 0.446 57 G N -0.830 108.025 108.800 0.093 0.000 2.408 57 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 57 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 57 G C 1.656 176.660 174.900 0.173 0.000 1.156 57 G CA 1.047 46.207 45.100 0.101 0.000 0.793 57 G HN 0.740 nan 8.290 nan 0.000 0.535 58 H N 0.598 119.763 119.070 0.158 0.000 2.462 58 H HA 0.080 4.636 4.556 -0.001 0.000 0.292 58 H C 2.614 178.041 175.328 0.165 0.000 1.049 58 H CA 1.336 57.522 56.048 0.230 0.000 1.334 58 H CB -0.243 29.757 29.762 0.396 0.000 1.404 58 H HN 0.239 nan 8.280 nan 0.000 0.544 59 G N -0.024 108.865 108.800 0.148 0.000 2.422 59 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.218 59 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.218 59 G C 1.958 176.880 174.900 0.038 0.000 1.146 59 G CA 1.286 46.429 45.100 0.073 0.000 0.769 59 G HN 0.593 nan 8.290 nan 0.000 0.547 60 K N 0.947 121.370 120.400 0.038 0.000 2.057 60 K HA 0.065 4.385 4.320 -0.000 0.000 0.206 60 K C 2.308 178.923 176.600 0.025 0.000 1.050 60 K CA 1.713 58.017 56.287 0.030 0.000 0.935 60 K CB -0.591 31.925 32.500 0.027 0.000 0.715 60 K HN 0.433 nan 8.250 nan 0.000 0.439 61 K N 0.191 120.586 120.400 -0.008 0.000 2.032 61 K HA -0.073 4.247 4.320 -0.000 0.000 0.209 61 K C 2.210 178.787 176.600 -0.039 0.000 1.048 61 K CA 1.385 57.655 56.287 -0.029 0.000 0.927 61 K CB -0.423 32.032 32.500 -0.075 0.000 0.712 61 K HN 0.161 nan 8.250 nan 0.000 0.441 62 V N 1.357 121.208 119.914 -0.105 0.000 2.343 62 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 62 V C 2.353 178.491 176.094 0.073 0.000 1.051 62 V CA 2.058 64.339 62.300 -0.032 0.000 1.036 62 V CB -0.720 31.079 31.823 -0.039 0.000 0.654 62 V HN 0.376 nan 8.190 nan 0.000 0.451 63 A N -0.034 122.854 122.820 0.114 0.000 1.902 63 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 63 A C 1.976 179.717 177.584 0.262 0.000 1.181 63 A CA 2.027 54.208 52.037 0.240 0.000 0.623 63 A CB -0.613 18.500 19.000 0.189 0.000 0.818 63 A HN 0.538 nan 8.150 nan 0.000 0.443 64 D N 0.099 120.594 120.400 0.158 0.000 2.144 64 D HA -0.020 4.620 4.640 -0.000 0.000 0.200 64 D C 2.193 178.572 176.300 0.131 0.000 0.978 64 D CA 1.417 55.505 54.000 0.147 0.000 0.833 64 D CB -0.436 40.420 40.800 0.094 0.000 0.961 64 D HN 0.426 nan 8.370 nan 0.000 0.470 65 A N 0.586 123.464 122.820 0.097 0.000 1.933 65 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 65 A C 2.334 179.951 177.584 0.055 0.000 1.175 65 A CA 0.868 52.947 52.037 0.070 0.000 0.628 65 A CB -0.697 18.337 19.000 0.058 0.000 0.814 65 A HN 0.210 nan 8.150 nan 0.000 0.444 66 L N -0.952 120.303 121.223 0.053 0.000 2.109 66 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 66 L C 2.681 179.453 176.870 -0.163 0.000 1.086 66 L CA 1.572 56.372 54.840 -0.066 0.000 0.760 66 L CB -0.716 41.255 42.059 -0.147 0.000 0.910 66 L HN 0.330 nan 8.230 nan 0.000 0.437 67 T N -0.831 113.776 114.554 0.089 0.000 2.833 67 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 67 T C 1.743 176.509 174.700 0.109 0.000 1.054 67 T CA 1.286 63.520 62.100 0.223 0.000 1.135 67 T CB -0.276 68.859 68.868 0.446 0.000 0.869 67 T HN 0.361 nan 8.240 nan 0.000 0.466 68 N N 0.688 119.457 118.700 0.116 0.000 2.188 68 N HA -0.058 4.681 4.740 -0.000 0.000 0.184 68 N C 2.078 177.691 175.510 0.173 0.000 1.018 68 N CA 1.040 54.179 53.050 0.148 0.000 0.858 68 N CB -0.079 38.468 38.487 0.100 0.000 0.989 68 N HN 0.377 nan 8.380 nan 0.000 0.426 69 A N 0.557 123.441 122.820 0.106 0.000 1.969 69 A HA -0.021 4.298 4.320 -0.000 0.000 0.218 69 A C 2.324 180.014 177.584 0.177 0.000 1.169 69 A CA 0.807 52.937 52.037 0.155 0.000 0.635 69 A CB -0.440 18.646 19.000 0.144 0.000 0.810 69 A HN 0.175 nan 8.150 nan 0.000 0.445 70 V N -0.268 119.652 119.914 0.010 0.000 2.427 70 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 70 V C 2.986 179.045 176.094 -0.057 0.000 1.051 70 V CA 1.734 63.933 62.300 -0.169 0.000 1.048 70 V CB -1.053 30.552 31.823 -0.363 0.000 0.666 70 V HN 0.590 nan 8.190 nan 0.000 0.456 71 A N -0.520 122.307 122.820 0.012 0.000 1.930 71 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 71 A C 1.581 179.061 177.584 -0.174 0.000 1.175 71 A CA 1.447 53.451 52.037 -0.056 0.000 0.627 71 A CB -0.554 18.437 19.000 -0.015 0.000 0.815 71 A HN 0.699 nan 8.150 nan 0.000 0.443 72 H N -1.420 117.663 119.070 0.021 0.000 2.539 72 H HA 0.331 4.887 4.556 -0.000 0.000 0.293 72 H C 0.999 176.348 175.328 0.035 0.000 1.156 72 H CA 0.074 56.138 56.048 0.025 0.000 1.012 72 H CB 0.417 30.197 29.762 0.029 0.000 1.600 72 H HN 0.152 nan 8.280 nan 0.000 0.538 73 V N 0.068 120.037 119.914 0.092 0.000 3.026 73 V HA -0.177 3.942 4.120 -0.000 0.000 0.265 73 V C 0.939 177.077 176.094 0.074 0.000 1.121 73 V CA 1.904 64.265 62.300 0.103 0.000 1.142 73 V CB 0.004 31.851 31.823 0.040 0.000 0.730 73 V HN 0.604 nan 8.190 nan 0.000 0.503 74 D N -0.745 119.687 120.400 0.054 0.000 2.369 74 D HA 0.100 4.740 4.640 -0.000 0.000 0.211 74 D C 0.278 176.604 176.300 0.044 0.000 1.077 74 D CA 0.358 54.379 54.000 0.035 0.000 0.842 74 D CB 0.607 41.416 40.800 0.015 0.000 0.947 74 D HN 0.459 nan 8.370 nan 0.000 0.509 75 D N -0.018 120.429 120.400 0.078 0.000 3.078 75 D HA 0.174 4.814 4.640 -0.000 0.000 0.363 75 D C 1.320 177.659 176.300 0.065 0.000 1.391 75 D CA -0.085 53.957 54.000 0.070 0.000 0.754 75 D CB 0.149 41.014 40.800 0.107 0.000 1.238 75 D HN -0.172 nan 8.370 nan 0.000 0.500 76 M N -0.047 119.577 119.600 0.039 0.000 2.108 76 M HA -0.031 4.449 4.480 -0.000 0.000 0.261 76 M C -0.852 175.441 176.300 -0.013 0.000 1.066 76 M CA 1.760 57.070 55.300 0.017 0.000 1.107 76 M CB -0.820 31.775 32.600 -0.008 0.000 1.356 76 M HN 0.102 nan 8.290 nan 0.000 0.406 77 P HA -0.123 nan 4.420 nan 0.000 0.215 77 P C 0.988 178.339 177.300 0.085 0.000 1.153 77 P CA 2.135 65.164 63.100 -0.117 0.000 0.853 77 P CB -0.478 31.031 31.700 -0.319 0.000 0.788 78 N N -0.429 118.301 118.700 0.048 0.000 2.250 78 N HA -0.021 4.718 4.740 -0.000 0.000 0.181 78 N C 1.865 177.385 175.510 0.017 0.000 1.017 78 N CA 1.301 54.390 53.050 0.064 0.000 0.866 78 N CB -1.335 37.177 38.487 0.042 0.000 0.985 78 N HN 0.149 nan 8.380 nan 0.000 0.429 79 A N -0.247 122.552 122.820 -0.035 0.000 2.066 79 A HA 0.336 4.655 4.320 -0.000 0.000 0.218 79 A C 1.778 179.322 177.584 -0.067 0.000 1.157 79 A CA 0.759 52.708 52.037 -0.148 0.000 0.670 79 A CB -0.050 18.774 19.000 -0.294 0.000 0.804 79 A HN 0.481 nan 8.150 nan 0.000 0.453 80 L N 0.078 121.310 121.223 0.014 0.000 2.857 80 L HA 0.061 4.401 4.340 -0.000 0.000 0.249 80 L C 2.071 179.000 176.870 0.097 0.000 1.172 80 L CA 0.584 55.453 54.840 0.048 0.000 0.980 80 L CB 0.180 42.265 42.059 0.044 0.000 1.299 80 L HN 0.426 nan 8.230 nan 0.000 0.535 81 S N 0.496 116.260 115.700 0.106 0.000 2.420 81 S HA -0.240 4.229 4.470 -0.000 0.000 0.237 81 S C 2.078 176.668 174.600 -0.017 0.000 1.023 81 S CA 1.172 59.409 58.200 0.063 0.000 0.991 81 S CB -0.188 63.043 63.200 0.051 0.000 0.792 81 S HN 0.422 nan 8.310 nan 0.000 0.488 82 A N 1.858 124.683 122.820 0.009 0.000 1.897 82 A HA 0.286 4.606 4.320 -0.000 0.000 0.215 82 A C 2.288 179.902 177.584 0.050 0.000 1.181 82 A CA 1.073 53.113 52.037 0.006 0.000 0.620 82 A CB -0.697 18.311 19.000 0.014 0.000 0.821 82 A HN 0.513 nan 8.150 nan 0.000 0.443 83 L N -0.530 120.753 121.223 0.101 0.000 2.217 83 L HA -0.099 4.240 4.340 -0.000 0.000 0.211 83 L C 2.835 179.867 176.870 0.270 0.000 1.107 83 L CA 1.237 56.206 54.840 0.215 0.000 0.783 83 L CB -0.289 41.890 42.059 0.201 0.000 0.919 83 L HN 0.506 nan 8.230 nan 0.000 0.442 84 S N -0.110 115.680 115.700 0.150 0.000 2.383 84 S HA -0.242 4.227 4.470 -0.000 0.000 0.227 84 S C 1.616 176.313 174.600 0.161 0.000 1.026 84 S CA 1.837 60.116 58.200 0.132 0.000 0.981 84 S CB -0.108 63.129 63.200 0.061 0.000 0.818 84 S HN 0.483 nan 8.310 nan 0.000 0.472 85 D N -0.006 120.437 120.400 0.071 0.000 2.097 85 D HA -0.088 4.552 4.640 -0.000 0.000 0.195 85 D C 1.958 178.318 176.300 0.099 0.000 0.989 85 D CA 1.169 55.180 54.000 0.018 0.000 0.827 85 D CB -0.217 40.480 40.800 -0.171 0.000 0.966 85 D HN 0.327 nan 8.370 nan 0.000 0.456 86 L N 0.106 121.369 121.223 0.067 0.000 1.976 86 L HA -0.161 4.178 4.340 -0.000 0.000 0.209 86 L C 1.903 178.755 176.870 -0.029 0.000 1.071 86 L CA 2.062 56.897 54.840 -0.009 0.000 0.746 86 L CB -0.930 41.086 42.059 -0.072 0.000 0.890 86 L HN 0.189 nan 8.230 nan 0.000 0.432 87 H N -1.015 118.124 119.070 0.115 0.000 2.395 87 H HA 0.107 4.663 4.556 -0.000 0.000 0.299 87 H C 1.985 177.385 175.328 0.120 0.000 1.070 87 H CA 1.401 57.535 56.048 0.144 0.000 1.356 87 H CB -0.242 29.670 29.762 0.250 0.000 1.401 87 H HN 0.504 nan 8.280 nan 0.000 0.524 88 A N 0.059 123.000 122.820 0.202 0.000 1.887 88 A HA -0.037 4.283 4.320 -0.000 0.000 0.212 88 A C 1.755 179.328 177.584 -0.018 0.000 1.198 88 A CA 0.765 52.836 52.037 0.057 0.000 0.628 88 A CB -0.215 18.766 19.000 -0.032 0.000 0.847 88 A HN 0.416 nan 8.150 nan 0.000 0.449 89 H N -0.434 118.639 119.070 0.004 0.000 2.306 89 H HA 0.035 4.590 4.556 -0.000 0.000 0.307 89 H C 2.021 177.342 175.328 -0.011 0.000 1.061 89 H CA 1.563 57.603 56.048 -0.014 0.000 1.359 89 H CB 0.014 29.753 29.762 -0.038 0.000 1.407 89 H HN 0.278 nan 8.280 nan 0.000 0.517 90 K N 0.939 121.416 120.400 0.128 0.000 1.980 90 K HA 0.022 4.342 4.320 -0.000 0.000 0.208 90 K C 2.450 179.062 176.600 0.019 0.000 1.043 90 K CA 0.670 56.983 56.287 0.043 0.000 0.938 90 K CB -0.471 32.031 32.500 0.003 0.000 0.724 90 K HN 0.080 nan 8.250 nan 0.000 0.438 91 L N 0.065 121.295 121.223 0.011 0.000 2.156 91 L HA 0.062 4.401 4.340 -0.000 0.000 0.208 91 L C 0.057 176.979 176.870 0.087 0.000 1.095 91 L CA 0.274 55.126 54.840 0.021 0.000 0.770 91 L CB -0.267 41.780 42.059 -0.020 0.000 0.914 91 L HN 0.255 nan 8.230 nan 0.000 0.439 92 R N 0.002 120.561 120.500 0.097 0.000 3.209 92 R HA -0.122 4.218 4.340 -0.000 0.000 0.252 92 R C -0.773 175.643 176.300 0.193 0.000 0.958 92 R CA -0.218 55.947 56.100 0.109 0.000 0.651 92 R CB -1.965 28.374 30.300 0.066 0.000 1.142 92 R HN 0.057 nan 8.270 nan 0.000 0.441 93 V N 1.157 121.203 119.914 0.219 0.000 2.555 93 V HA 0.026 4.146 4.120 -0.000 0.000 0.286 93 V C 1.084 177.299 176.094 0.201 0.000 1.044 93 V CA -0.249 62.167 62.300 0.194 0.000 1.026 93 V CB 1.280 33.168 31.823 0.110 0.000 0.981 93 V HN 0.233 nan 8.190 nan 0.000 0.480 94 D N 6.527 127.033 120.400 0.176 0.000 2.417 94 D HA 0.087 4.727 4.640 -0.000 0.000 0.250 94 D C -1.561 174.840 176.300 0.169 0.000 1.166 94 D CA -1.465 52.625 54.000 0.150 0.000 0.881 94 D CB 1.976 42.869 40.800 0.156 0.000 1.164 94 D HN 0.251 nan 8.370 nan 0.000 0.467 95 P HA -0.174 nan 4.420 nan 0.000 0.218 95 P C 1.531 178.938 177.300 0.179 0.000 1.146 95 P CA 0.954 64.168 63.100 0.190 0.000 0.813 95 P CB 0.085 31.802 31.700 0.028 0.000 0.778 96 V N -2.654 117.308 119.914 0.081 0.000 2.568 96 V HA -0.237 3.883 4.120 -0.000 0.000 0.253 96 V C 1.866 177.945 176.094 -0.024 0.000 1.072 96 V CA 1.951 64.261 62.300 0.017 0.000 1.084 96 V CB -1.460 30.358 31.823 -0.009 0.000 0.676 96 V HN 0.083 nan 8.190 nan 0.000 0.469 97 N N 0.411 119.092 118.700 -0.031 0.000 2.244 97 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 97 N C 1.600 176.978 175.510 -0.219 0.000 1.016 97 N CA 1.853 54.799 53.050 -0.173 0.000 0.866 97 N CB -0.418 37.877 38.487 -0.321 0.000 0.980 97 N HN 0.614 nan 8.380 nan 0.000 0.430 98 F N 1.792 121.673 119.950 -0.115 0.000 2.234 98 F HA -0.022 4.505 4.527 -0.001 0.000 0.299 98 F C 2.295 178.045 175.800 -0.084 0.000 1.087 98 F CA 0.937 58.875 58.000 -0.102 0.000 1.340 98 F CB -0.027 38.908 39.000 -0.108 0.000 1.031 98 F HN -0.061 nan 8.300 nan 0.000 0.500 99 K N 0.153 120.595 120.400 0.070 0.000 2.097 99 K HA -0.093 4.226 4.320 -0.000 0.000 0.205 99 K C 1.986 178.567 176.600 -0.031 0.000 1.050 99 K CA 1.085 57.380 56.287 0.014 0.000 0.938 99 K CB -0.315 32.170 32.500 -0.024 0.000 0.718 99 K HN 0.305 nan 8.250 nan 0.000 0.442 100 L N 0.503 121.642 121.223 -0.139 0.000 2.056 100 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 100 L C 2.414 179.278 176.870 -0.011 0.000 1.078 100 L CA 0.517 55.223 54.840 -0.224 0.000 0.749 100 L CB -0.444 41.315 42.059 -0.499 0.000 0.901 100 L HN 0.147 nan 8.230 nan 0.000 0.433 101 L N -0.476 120.711 121.223 -0.060 0.000 2.056 101 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 101 L C 2.578 179.454 176.870 0.009 0.000 1.078 101 L CA 1.657 56.467 54.840 -0.049 0.000 0.749 101 L CB -0.461 41.516 42.059 -0.136 0.000 0.901 101 L HN 0.057 nan 8.230 nan 0.000 0.433 102 S N -1.228 114.495 115.700 0.040 0.000 2.383 102 S HA -0.270 4.200 4.470 -0.000 0.000 0.229 102 S C 1.925 176.590 174.600 0.109 0.000 1.030 102 S CA 1.450 59.694 58.200 0.073 0.000 1.002 102 S CB -0.644 62.605 63.200 0.083 0.000 0.829 102 S HN 0.742 nan 8.310 nan 0.000 0.467 103 H N 0.788 119.881 119.070 0.039 0.000 2.293 103 H HA -0.037 4.519 4.556 -0.001 0.000 0.300 103 H C 2.111 177.470 175.328 0.052 0.000 1.082 103 H CA 1.667 57.753 56.048 0.064 0.000 1.308 103 H CB -0.858 28.958 29.762 0.091 0.000 1.375 103 H HN 0.363 nan 8.280 nan 0.000 0.495 104 C N 0.106 119.355 119.300 -0.084 0.000 2.419 104 C HA -0.035 4.424 4.460 -0.000 0.000 0.281 104 C C 2.806 177.705 174.990 -0.151 0.000 1.336 104 C CA 0.725 59.646 59.018 -0.162 0.000 1.770 104 C CB -1.222 26.498 27.740 -0.033 0.000 1.929 104 C HN 0.579 nan 8.230 nan 0.000 0.509 105 L N 0.347 121.523 121.223 -0.079 0.000 2.072 105 L HA 0.018 4.357 4.340 -0.000 0.000 0.205 105 L C 2.288 179.098 176.870 -0.100 0.000 1.079 105 L CA 1.724 56.538 54.840 -0.044 0.000 0.752 105 L CB -0.673 41.412 42.059 0.043 0.000 0.906 105 L HN 0.273 nan 8.230 nan 0.000 0.436 106 L N -1.819 119.342 121.223 -0.103 0.000 2.046 106 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 106 L C 2.435 179.049 176.870 -0.428 0.000 1.077 106 L CA 1.004 55.739 54.840 -0.176 0.000 0.747 106 L CB -0.714 41.320 42.059 -0.041 0.000 0.896 106 L HN 0.086 nan 8.230 nan 0.000 0.432 107 V N -0.358 119.331 119.914 -0.376 0.000 2.332 107 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 107 V C 2.566 178.460 176.094 -0.334 0.000 1.055 107 V CA 2.378 64.457 62.300 -0.369 0.000 1.038 107 V CB -0.815 30.788 31.823 -0.367 0.000 0.651 107 V HN 0.497 nan 8.190 nan 0.000 0.450 108 T N 0.348 114.728 114.554 -0.289 0.000 2.746 108 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 108 T C 1.872 176.343 174.700 -0.382 0.000 1.039 108 T CA 1.446 63.391 62.100 -0.258 0.000 1.142 108 T CB -0.276 68.448 68.868 -0.239 0.000 0.866 108 T HN 0.314 nan 8.240 nan 0.000 0.444 109 L N 0.729 121.660 121.223 -0.486 0.000 2.083 109 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 109 L C 3.017 179.514 176.870 -0.621 0.000 1.083 109 L CA 1.064 55.573 54.840 -0.552 0.000 0.752 109 L CB -0.658 41.161 42.059 -0.399 0.000 0.899 109 L HN 0.248 nan 8.230 nan 0.000 0.433 110 A N -0.016 122.288 122.820 -0.861 0.000 1.969 110 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 110 A C 2.473 179.869 177.584 -0.313 0.000 1.169 110 A CA 1.548 53.152 52.037 -0.722 0.000 0.635 110 A CB -0.458 18.130 19.000 -0.685 0.000 0.810 110 A HN 0.391 nan 8.150 nan 0.000 0.445 111 A N -1.700 120.965 122.820 -0.259 0.000 2.016 111 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 111 A C 1.922 179.349 177.584 -0.262 0.000 1.162 111 A CA 1.162 53.075 52.037 -0.206 0.000 0.662 111 A CB -0.607 18.287 19.000 -0.178 0.000 0.812 111 A HN 0.694 nan 8.150 nan 0.000 0.450 112 H N -1.591 117.306 119.070 -0.288 0.000 2.582 112 H HA 0.308 4.863 4.556 -0.000 0.000 0.269 112 H C -0.120 175.108 175.328 -0.166 0.000 0.962 112 H CA 0.516 56.419 56.048 -0.241 0.000 1.230 112 H CB 0.475 30.006 29.762 -0.385 0.000 1.445 112 H HN 0.305 nan 8.280 nan 0.000 0.528 113 L N 2.281 123.469 121.223 -0.059 0.000 2.861 113 L HA 0.193 4.533 4.340 -0.000 0.000 0.290 113 L C -1.752 175.136 176.870 0.030 0.000 1.346 113 L CA -1.093 53.746 54.840 -0.002 0.000 0.779 113 L CB 1.458 43.532 42.059 0.026 0.000 1.143 113 L HN -0.051 nan 8.230 nan 0.000 0.548 114 P HA -0.227 nan 4.420 nan 0.000 0.218 114 P C 1.403 178.756 177.300 0.088 0.000 1.148 114 P CA 1.573 64.700 63.100 0.045 0.000 0.822 114 P CB 0.520 32.221 31.700 0.001 0.000 0.784 115 A N 0.621 123.478 122.820 0.062 0.000 1.929 115 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 115 A C 2.184 179.815 177.584 0.078 0.000 1.176 115 A CA 1.230 53.302 52.037 0.059 0.000 0.628 115 A CB -0.767 18.256 19.000 0.038 0.000 0.816 115 A HN 0.086 nan 8.150 nan 0.000 0.444 116 E N -1.176 119.084 120.200 0.099 0.000 2.299 116 E HA -0.010 4.340 4.350 -0.000 0.000 0.193 116 E C -0.073 176.621 176.600 0.157 0.000 0.998 116 E CA 0.104 56.569 56.400 0.109 0.000 0.851 116 E CB -0.182 29.582 29.700 0.107 0.000 0.795 116 E HN 0.548 nan 8.360 nan 0.000 0.492 117 F N 3.656 123.619 119.950 0.021 0.000 2.659 117 F HA 0.015 4.542 4.527 -0.001 0.000 0.360 117 F C 0.668 176.504 175.800 0.060 0.000 1.218 117 F CA -0.351 57.669 58.000 0.032 0.000 1.317 117 F CB -0.508 38.495 39.000 0.003 0.000 1.697 117 F HN -0.247 nan 8.300 nan 0.000 0.637 118 T N 0.682 115.195 114.554 -0.067 0.000 2.868 118 T HA 0.204 4.554 4.350 -0.000 0.000 0.292 118 T C -1.522 173.090 174.700 -0.147 0.000 1.028 118 T CA -1.553 60.510 62.100 -0.062 0.000 1.059 118 T CB 1.275 70.123 68.868 -0.034 0.000 0.991 118 T HN 0.117 nan 8.240 nan 0.000 0.531 119 P HA -0.074 nan 4.420 nan 0.000 0.216 119 P C 1.638 178.862 177.300 -0.126 0.000 1.150 119 P CA 1.549 64.587 63.100 -0.104 0.000 0.843 119 P CB -0.277 31.381 31.700 -0.071 0.000 0.787 120 A N -0.830 121.933 122.820 -0.094 0.000 1.902 120 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 120 A C 2.293 179.827 177.584 -0.083 0.000 1.181 120 A CA 1.765 53.757 52.037 -0.075 0.000 0.623 120 A CB -1.608 17.362 19.000 -0.050 0.000 0.818 120 A HN 0.036 nan 8.150 nan 0.000 0.443 121 V N -0.561 119.278 119.914 -0.125 0.000 2.358 121 V HA -0.273 3.846 4.120 -0.000 0.000 0.246 121 V C 2.394 178.377 176.094 -0.185 0.000 1.047 121 V CA 2.217 64.435 62.300 -0.137 0.000 1.035 121 V CB -1.138 30.589 31.823 -0.160 0.000 0.658 121 V HN 0.859 nan 8.190 nan 0.000 0.452 122 H N 0.498 119.235 119.070 -0.555 0.000 2.289 122 H HA -0.238 4.318 4.556 -0.000 0.000 0.296 122 H C 2.252 177.487 175.328 -0.154 0.000 1.091 122 H CA 1.759 57.468 56.048 -0.564 0.000 1.274 122 H CB 0.008 29.412 29.762 -0.597 0.000 1.364 122 H HN 0.403 nan 8.280 nan 0.000 0.490 123 A N -0.047 122.785 122.820 0.021 0.000 1.908 123 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 123 A C 2.589 180.206 177.584 0.055 0.000 1.181 123 A CA 1.912 53.953 52.037 0.006 0.000 0.627 123 A CB -0.781 18.184 19.000 -0.059 0.000 0.818 123 A HN 0.514 nan 8.150 nan 0.000 0.445 124 S N -0.397 115.326 115.700 0.038 0.000 2.383 124 S HA -0.014 4.456 4.470 -0.000 0.000 0.227 124 S C 1.810 176.484 174.600 0.124 0.000 1.026 124 S CA 1.219 59.453 58.200 0.057 0.000 0.981 124 S CB -0.368 62.844 63.200 0.020 0.000 0.818 124 S HN 0.498 nan 8.310 nan 0.000 0.472 125 L N 1.071 122.380 121.223 0.143 0.000 2.056 125 L HA -0.132 4.207 4.340 -0.000 0.000 0.207 125 L C 2.344 179.366 176.870 0.255 0.000 1.078 125 L CA 1.402 56.384 54.840 0.236 0.000 0.749 125 L CB -0.526 41.683 42.059 0.249 0.000 0.901 125 L HN 0.281 nan 8.230 nan 0.000 0.433 126 D N 0.056 120.589 120.400 0.221 0.000 2.123 126 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 126 D C 2.173 178.548 176.300 0.126 0.000 0.992 126 D CA 1.342 55.456 54.000 0.191 0.000 0.833 126 D CB 0.219 41.151 40.800 0.221 0.000 0.954 126 D HN 0.102 nan 8.370 nan 0.000 0.455 127 K N -0.524 119.948 120.400 0.120 0.000 2.025 127 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 127 K C 2.161 178.816 176.600 0.091 0.000 1.049 127 K CA 0.778 57.115 56.287 0.083 0.000 0.933 127 K CB -0.531 32.014 32.500 0.075 0.000 0.714 127 K HN 0.251 nan 8.250 nan 0.000 0.438 128 F N 2.466 122.416 119.950 0.000 0.000 2.095 128 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 128 F C 1.914 177.696 175.800 -0.029 0.000 1.104 128 F CA 1.339 59.325 58.000 -0.024 0.000 1.232 128 F CB -0.442 38.539 39.000 -0.032 0.000 0.987 128 F HN -0.120 nan 8.300 nan 0.000 0.475 129 L N -0.124 120.981 121.223 -0.197 0.000 2.191 129 L HA -0.167 4.172 4.340 -0.000 0.000 0.212 129 L C 2.728 179.475 176.870 -0.204 0.000 1.103 129 L CA 0.978 55.653 54.840 -0.276 0.000 0.769 129 L CB -1.083 40.958 42.059 -0.031 0.000 0.908 129 L HN 0.306 nan 8.230 nan 0.000 0.438 130 A N -0.707 122.043 122.820 -0.117 0.000 1.930 130 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 130 A C 2.495 179.988 177.584 -0.152 0.000 1.175 130 A CA 1.810 53.791 52.037 -0.094 0.000 0.627 130 A CB -0.405 18.570 19.000 -0.042 0.000 0.815 130 A HN 0.367 nan 8.150 nan 0.000 0.443 131 S N -0.212 115.378 115.700 -0.183 0.000 2.368 131 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 131 S C 1.891 176.340 174.600 -0.252 0.000 1.029 131 S CA 1.388 59.475 58.200 -0.188 0.000 0.988 131 S CB -0.508 62.605 63.200 -0.145 0.000 0.838 131 S HN 0.339 nan 8.310 nan 0.000 0.462 132 V N 2.024 121.712 119.914 -0.377 0.000 2.287 132 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 132 V C 2.457 178.383 176.094 -0.280 0.000 1.053 132 V CA 1.988 64.076 62.300 -0.354 0.000 1.027 132 V CB -1.046 30.485 31.823 -0.488 0.000 0.646 132 V HN 0.432 nan 8.190 nan 0.000 0.447 133 S N -0.293 115.243 115.700 -0.274 0.000 2.370 133 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 133 S C 2.078 176.384 174.600 -0.490 0.000 1.033 133 S CA 1.979 59.931 58.200 -0.414 0.000 1.011 133 S CB -0.498 62.567 63.200 -0.225 0.000 0.852 133 S HN 0.688 nan 8.310 nan 0.000 0.457 134 T N 2.116 116.491 114.554 -0.298 0.000 2.746 134 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 134 T C 1.930 176.507 174.700 -0.205 0.000 1.039 134 T CA 1.275 63.235 62.100 -0.234 0.000 1.142 134 T CB -0.398 68.371 68.868 -0.166 0.000 0.866 134 T HN 0.208 nan 8.240 nan 0.000 0.444 135 V N 1.524 121.327 119.914 -0.186 0.000 2.358 135 V HA -0.055 4.065 4.120 -0.000 0.000 0.246 135 V C 2.376 178.465 176.094 -0.009 0.000 1.047 135 V CA 1.343 63.592 62.300 -0.085 0.000 1.035 135 V CB -0.619 31.152 31.823 -0.087 0.000 0.658 135 V HN 0.467 nan 8.190 nan 0.000 0.452 136 L N 0.675 121.793 121.223 -0.175 0.000 2.376 136 L HA -0.052 4.288 4.340 -0.000 0.000 0.219 136 L C 2.243 178.982 176.870 -0.218 0.000 1.133 136 L CA 1.630 56.368 54.840 -0.171 0.000 0.816 136 L CB -0.814 41.085 42.059 -0.267 0.000 0.933 136 L HN 0.572 nan 8.230 nan 0.000 0.449 137 T N -5.581 108.769 114.554 -0.339 0.000 3.069 137 T HA 0.160 4.510 4.350 -0.000 0.000 0.252 137 T C 0.739 175.373 174.700 -0.111 0.000 1.053 137 T CA -0.245 61.699 62.100 -0.260 0.000 0.964 137 T CB 0.285 68.922 68.868 -0.386 0.000 1.005 137 T HN -0.009 nan 8.240 nan 0.000 0.532 138 S N 1.380 117.063 115.700 -0.029 0.000 2.525 138 S HA 0.474 4.944 4.470 -0.000 0.000 0.290 138 S C -0.361 174.287 174.600 0.079 0.000 1.152 138 S CA -0.885 57.347 58.200 0.053 0.000 1.072 138 S CB 1.456 64.731 63.200 0.125 0.000 1.027 138 S HN 0.282 nan 8.310 nan 0.000 0.500 139 K N 2.704 123.090 120.400 -0.024 0.000 2.299 139 K HA 0.222 4.542 4.320 -0.000 0.000 0.268 139 K C -0.765 175.879 176.600 0.072 0.000 1.075 139 K CA -0.235 55.967 56.287 -0.142 0.000 0.936 139 K CB 0.339 32.644 32.500 -0.325 0.000 1.228 139 K HN 0.793 nan 8.250 nan 0.000 0.454 140 Y N -0.574 119.775 120.300 0.082 0.000 2.706 140 Y HA 0.388 4.938 4.550 -0.000 0.000 0.255 140 Y C 0.216 176.153 175.900 0.062 0.000 1.163 140 Y CA -0.836 57.294 58.100 0.050 0.000 1.174 140 Y CB 0.048 38.519 38.460 0.018 0.000 1.200 140 Y HN 0.283 nan 8.280 nan 0.000 0.544 141 R N 0.000 120.488 120.500 -0.020 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 141 R CB 0.000 30.204 30.300 -0.160 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535