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 1hba_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPRTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.108 176.094 0.023 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 1 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 2 H N 5.781 124.826 119.070 -0.043 0.000 2.821 2 H HA 0.531 5.080 4.556 -0.012 0.000 0.262 2 H C -1.566 173.733 175.328 -0.047 0.000 1.402 2 H CA -0.366 55.658 56.048 -0.040 0.000 1.293 2 H CB 0.937 30.681 29.762 -0.030 0.000 1.533 2 H HN 0.436 nan 8.280 nan 0.000 0.528 3 L N 4.577 125.614 121.223 -0.311 0.000 2.313 3 L HA 0.146 4.479 4.340 -0.011 0.000 0.283 3 L C 0.707 177.367 176.870 -0.349 0.000 1.013 3 L CA -0.404 54.253 54.840 -0.305 0.000 0.816 3 L CB 1.803 43.745 42.059 -0.195 0.000 1.236 3 L HN 0.614 nan 8.230 nan 0.000 0.419 4 T N 2.886 117.238 114.554 -0.337 0.000 2.900 4 T HA 0.184 4.527 4.350 -0.011 0.000 0.307 4 T C -1.488 173.117 174.700 -0.159 0.000 1.065 4 T CA -0.987 60.972 62.100 -0.234 0.000 1.105 4 T CB 0.862 69.632 68.868 -0.163 0.000 0.979 4 T HN 0.543 nan 8.240 nan 0.000 0.544 5 P HA -0.150 nan 4.420 nan 0.000 0.216 5 P C 1.187 178.436 177.300 -0.085 0.000 1.154 5 P CA 1.325 64.371 63.100 -0.091 0.000 0.865 5 P CB 0.110 31.770 31.700 -0.067 0.000 0.789 6 E N -0.060 120.094 120.200 -0.077 0.000 2.338 6 E HA -0.120 4.223 4.350 -0.011 0.000 0.197 6 E C 2.006 178.559 176.600 -0.079 0.000 1.007 6 E CA 0.716 57.077 56.400 -0.066 0.000 0.849 6 E CB -0.359 29.311 29.700 -0.051 0.000 0.774 6 E HN 0.513 nan 8.360 nan 0.000 0.506 7 E N 0.481 120.619 120.200 -0.104 0.000 2.076 7 E HA -0.113 4.230 4.350 -0.011 0.000 0.190 7 E C 1.961 178.476 176.600 -0.142 0.000 0.979 7 E CA 0.692 57.018 56.400 -0.122 0.000 0.807 7 E CB 0.051 29.666 29.700 -0.143 0.000 0.761 7 E HN -0.006 nan 8.360 nan 0.000 0.454 8 K N 0.763 121.080 120.400 -0.139 0.000 2.211 8 K HA -0.100 4.214 4.320 -0.011 0.000 0.203 8 K C 2.199 178.734 176.600 -0.108 0.000 1.050 8 K CA 1.218 57.420 56.287 -0.141 0.000 0.945 8 K CB -0.037 32.387 32.500 -0.128 0.000 0.732 8 K HN -0.034 nan 8.250 nan 0.000 0.451 9 S N -0.392 115.258 115.700 -0.083 0.000 2.371 9 S HA -0.027 4.437 4.470 -0.011 0.000 0.224 9 S C 2.024 176.601 174.600 -0.038 0.000 1.029 9 S CA 0.950 59.118 58.200 -0.053 0.000 0.978 9 S CB -0.271 62.902 63.200 -0.044 0.000 0.833 9 S HN 0.396 nan 8.310 nan 0.000 0.466 10 A N 0.937 123.727 122.820 -0.050 0.000 1.930 10 A HA 0.083 4.397 4.320 -0.011 0.000 0.217 10 A C 2.349 179.930 177.584 -0.005 0.000 1.175 10 A CA 1.578 53.599 52.037 -0.026 0.000 0.627 10 A CB -0.999 17.975 19.000 -0.042 0.000 0.815 10 A HN 0.456 nan 8.150 nan 0.000 0.443 11 V N -0.612 119.238 119.914 -0.107 0.000 2.295 11 V HA -0.217 3.897 4.120 -0.011 0.000 0.246 11 V C 2.763 178.879 176.094 0.037 0.000 1.049 11 V CA 2.516 64.681 62.300 -0.225 0.000 1.024 11 V CB -1.096 30.445 31.823 -0.469 0.000 0.648 11 V HN 0.580 nan 8.190 nan 0.000 0.447 12 T N 0.029 114.587 114.554 0.007 0.000 2.746 12 T HA -0.153 4.191 4.350 -0.011 0.000 0.267 12 T C 2.028 176.804 174.700 0.128 0.000 1.039 12 T CA 1.617 63.760 62.100 0.072 0.000 1.142 12 T CB -0.395 68.469 68.868 -0.005 0.000 0.866 12 T HN 0.568 nan 8.240 nan 0.000 0.444 13 A N 1.136 124.003 122.820 0.079 0.000 1.851 13 A HA -0.077 4.237 4.320 -0.011 0.000 0.216 13 A C 2.262 179.889 177.584 0.073 0.000 1.195 13 A CA 1.655 53.729 52.037 0.062 0.000 0.622 13 A CB -1.054 17.964 19.000 0.031 0.000 0.831 13 A HN 0.436 nan 8.150 nan 0.000 0.444 14 L N -1.438 119.836 121.223 0.084 0.000 2.046 14 L HA -0.146 4.188 4.340 -0.011 0.000 0.208 14 L C 2.359 179.262 176.870 0.055 0.000 1.077 14 L CA 1.706 56.524 54.840 -0.038 0.000 0.747 14 L CB -0.370 41.680 42.059 -0.015 0.000 0.896 14 L HN 0.701 nan 8.230 nan 0.000 0.432 15 W N 0.250 121.608 121.300 0.095 0.000 2.424 15 W HA -0.140 4.513 4.660 -0.011 0.000 0.264 15 W C 1.850 178.430 176.519 0.101 0.000 1.229 15 W CA 1.103 58.538 57.345 0.150 0.000 1.208 15 W CB -0.252 29.336 29.460 0.212 0.000 1.127 15 W HN 0.391 nan 8.180 nan 0.000 0.588 16 G N 0.627 109.520 108.800 0.154 0.000 2.422 16 G HA2 -0.270 3.683 3.960 -0.011 0.000 0.218 16 G HA3 -0.270 3.683 3.960 -0.011 0.000 0.218 16 G C 1.515 176.422 174.900 0.011 0.000 1.140 16 G CA 0.668 45.812 45.100 0.075 0.000 0.775 16 G HN 0.251 nan 8.290 nan 0.000 0.545 17 K N -0.174 120.235 120.400 0.014 0.000 2.361 17 K HA 0.188 4.501 4.320 -0.011 0.000 0.196 17 K C 0.436 177.097 176.600 0.102 0.000 1.039 17 K CA -0.274 56.069 56.287 0.094 0.000 1.001 17 K CB 0.530 33.159 32.500 0.215 0.000 0.795 17 K HN 0.140 nan 8.250 nan 0.000 0.495 18 V N 2.912 122.777 119.914 -0.082 0.000 2.715 18 V HA -0.025 4.089 4.120 -0.011 0.000 0.299 18 V C 0.311 176.251 176.094 -0.258 0.000 1.054 18 V CA -0.590 61.560 62.300 -0.249 0.000 1.077 18 V CB 0.897 32.232 31.823 -0.814 0.000 0.972 18 V HN 0.252 nan 8.190 nan 0.000 0.484 19 N N 3.761 122.343 118.700 -0.196 0.000 2.645 19 N HA 0.074 4.808 4.740 -0.011 0.000 0.233 19 N C 0.796 176.213 175.510 -0.155 0.000 1.058 19 N CA 0.017 52.989 53.050 -0.129 0.000 0.942 19 N CB 1.373 39.819 38.487 -0.069 0.000 1.210 19 N HN 0.570 nan 8.380 nan 0.000 0.512 20 V N 2.211 122.038 119.914 -0.144 0.000 2.453 20 V HA -0.211 3.903 4.120 -0.011 0.000 0.252 20 V C 1.195 177.273 176.094 -0.026 0.000 1.068 20 V CA 1.966 64.222 62.300 -0.074 0.000 1.070 20 V CB -0.198 31.660 31.823 0.059 0.000 0.664 20 V HN 0.466 nan 8.190 nan 0.000 0.461 21 D N -0.009 120.379 120.400 -0.020 0.000 2.097 21 D HA -0.193 4.441 4.640 -0.011 0.000 0.195 21 D C 2.062 178.352 176.300 -0.016 0.000 0.989 21 D CA 1.950 55.946 54.000 -0.006 0.000 0.827 21 D CB -0.134 40.665 40.800 -0.002 0.000 0.966 21 D HN 0.733 nan 8.370 nan 0.000 0.456 22 E N 0.507 120.689 120.200 -0.030 0.000 2.017 22 E HA -0.131 4.212 4.350 -0.011 0.000 0.193 22 E C 2.297 178.872 176.600 -0.042 0.000 0.997 22 E CA 0.762 57.151 56.400 -0.019 0.000 0.804 22 E CB 0.140 29.840 29.700 0.000 0.000 0.757 22 E HN -0.062 nan 8.360 nan 0.000 0.448 23 V N 0.566 120.405 119.914 -0.125 0.000 2.332 23 V HA -0.234 3.880 4.120 -0.011 0.000 0.248 23 V C 2.309 178.341 176.094 -0.103 0.000 1.055 23 V CA 1.937 64.112 62.300 -0.209 0.000 1.038 23 V CB -1.011 30.602 31.823 -0.349 0.000 0.651 23 V HN 0.517 nan 8.190 nan 0.000 0.450 24 G N 0.034 108.804 108.800 -0.050 0.000 2.440 24 G HA2 -0.178 3.775 3.960 -0.011 0.000 0.218 24 G HA3 -0.178 3.775 3.960 -0.011 0.000 0.218 24 G C 1.610 176.509 174.900 -0.002 0.000 1.154 24 G CA 0.993 46.088 45.100 -0.008 0.000 0.767 24 G HN 0.591 nan 8.290 nan 0.000 0.552 25 G N -0.060 108.739 108.800 -0.002 0.000 2.408 25 G HA2 -0.074 3.879 3.960 -0.011 0.000 0.217 25 G HA3 -0.074 3.879 3.960 -0.011 0.000 0.217 25 G C 1.623 176.525 174.900 0.004 0.000 1.150 25 G CA 0.921 46.026 45.100 0.008 0.000 0.776 25 G HN 0.414 nan 8.290 nan 0.000 0.542 26 E N 0.523 120.722 120.200 -0.002 0.000 2.047 26 E HA -0.050 4.293 4.350 -0.011 0.000 0.191 26 E C 2.976 179.569 176.600 -0.011 0.000 0.987 26 E CA 0.875 57.278 56.400 0.004 0.000 0.799 26 E CB -0.154 29.567 29.700 0.035 0.000 0.752 26 E HN 0.330 nan 8.360 nan 0.000 0.449 27 A N 1.254 124.059 122.820 -0.026 0.000 1.858 27 A HA -0.183 4.130 4.320 -0.011 0.000 0.216 27 A C 2.200 179.789 177.584 0.008 0.000 1.190 27 A CA 1.226 53.250 52.037 -0.022 0.000 0.617 27 A CB -0.688 18.283 19.000 -0.048 0.000 0.827 27 A HN 0.246 nan 8.150 nan 0.000 0.443 28 L N -0.055 121.177 121.223 0.014 0.000 2.093 28 L HA 0.007 4.340 4.340 -0.011 0.000 0.208 28 L C 2.427 179.297 176.870 -0.001 0.000 1.085 28 L CA 2.136 56.988 54.840 0.021 0.000 0.755 28 L CB -0.870 41.212 42.059 0.037 0.000 0.904 28 L HN 0.328 nan 8.230 nan 0.000 0.435 29 G N -0.978 107.820 108.800 -0.002 0.000 2.421 29 G HA2 -0.258 3.695 3.960 -0.011 0.000 0.216 29 G HA3 -0.258 3.695 3.960 -0.011 0.000 0.216 29 G C 1.754 176.652 174.900 -0.004 0.000 1.171 29 G CA 0.717 45.813 45.100 -0.007 0.000 0.775 29 G HN 0.344 nan 8.290 nan 0.000 0.543 30 R N -0.560 119.936 120.500 -0.006 0.000 2.105 30 R HA -0.021 4.313 4.340 -0.011 0.000 0.239 30 R C 2.493 178.801 176.300 0.013 0.000 1.135 30 R CA 1.126 57.216 56.100 -0.017 0.000 0.967 30 R CB -0.472 29.811 30.300 -0.029 0.000 0.861 30 R HN 0.380 nan 8.270 nan 0.000 0.442 31 L N 0.998 122.262 121.223 0.069 0.000 2.012 31 L HA -0.167 4.166 4.340 -0.011 0.000 0.210 31 L C 1.873 178.836 176.870 0.155 0.000 1.073 31 L CA 1.724 56.667 54.840 0.172 0.000 0.748 31 L CB -0.267 41.895 42.059 0.172 0.000 0.891 31 L HN 0.152 nan 8.230 nan 0.000 0.431 32 L N -1.730 119.543 121.223 0.084 0.000 2.201 32 L HA -0.155 4.178 4.340 -0.011 0.000 0.212 32 L C 2.290 179.185 176.870 0.041 0.000 1.105 32 L CA 0.733 55.618 54.840 0.076 0.000 0.775 32 L CB -0.608 41.466 42.059 0.024 0.000 0.913 32 L HN 0.186 nan 8.230 nan 0.000 0.440 33 V N -1.029 118.884 119.914 -0.002 0.000 2.426 33 V HA -0.125 3.989 4.120 -0.011 0.000 0.242 33 V C 2.333 178.362 176.094 -0.109 0.000 1.036 33 V CA 0.924 63.199 62.300 -0.042 0.000 1.044 33 V CB 0.298 32.093 31.823 -0.048 0.000 0.688 33 V HN 0.137 nan 8.190 nan 0.000 0.462 34 V N -1.268 118.530 119.914 -0.194 0.000 2.453 34 V HA -0.126 3.987 4.120 -0.011 0.000 0.247 34 V C 0.771 176.447 176.094 -0.697 0.000 1.048 34 V CA 1.390 63.409 62.300 -0.469 0.000 1.049 34 V CB -0.633 30.842 31.823 -0.579 0.000 0.672 34 V HN 0.625 nan 8.190 nan 0.000 0.457 35 Y N -0.409 119.904 120.300 0.022 0.000 2.658 35 Y HA 0.408 4.960 4.550 0.003 0.000 0.362 35 Y C -1.852 174.071 175.900 0.039 0.000 1.017 35 Y CA -2.966 55.151 58.100 0.029 0.000 1.134 35 Y CB 0.389 38.873 38.460 0.040 0.000 1.144 35 Y HN 0.143 nan 8.280 nan 0.000 0.655 36 P HA -0.236 nan 4.420 nan 0.000 0.220 36 P C 1.369 178.720 177.300 0.085 0.000 1.144 36 P CA 1.468 64.612 63.100 0.073 0.000 0.800 36 P CB 0.229 31.947 31.700 0.030 0.000 0.772 37 R N 0.287 120.847 120.500 0.100 0.000 2.105 37 R HA -0.115 4.219 4.340 -0.011 0.000 0.239 37 R C 1.868 178.198 176.300 0.050 0.000 1.135 37 R CA 2.195 58.326 56.100 0.052 0.000 0.967 37 R CB -2.365 27.965 30.300 0.051 0.000 0.861 37 R HN 0.208 nan 8.270 nan 0.000 0.442 38 T N -1.318 113.330 114.554 0.158 0.000 2.977 38 T HA -0.125 4.218 4.350 -0.011 0.000 0.271 38 T C 1.664 176.541 174.700 0.295 0.000 1.105 38 T CA 1.195 63.456 62.100 0.269 0.000 1.116 38 T CB -0.197 68.873 68.868 0.337 0.000 0.878 38 T HN 0.461 nan 8.240 nan 0.000 0.509 39 Q N 0.975 120.885 119.800 0.183 0.000 2.437 39 Q HA -0.046 4.288 4.340 -0.011 0.000 0.210 39 Q C 2.494 178.508 176.000 0.023 0.000 0.972 39 Q CA 0.808 56.730 55.803 0.198 0.000 0.903 39 Q CB -0.295 28.513 28.738 0.117 0.000 0.967 39 Q HN 0.768 nan 8.270 nan 0.000 0.486 40 R N -0.162 120.224 120.500 -0.188 0.000 2.200 40 R HA -0.143 4.190 4.340 -0.011 0.000 0.234 40 R C 0.953 176.904 176.300 -0.581 0.000 1.127 40 R CA 1.394 57.237 56.100 -0.429 0.000 0.989 40 R CB -0.436 29.479 30.300 -0.642 0.000 0.869 40 R HN 0.205 nan 8.270 nan 0.000 0.459 41 F N -0.061 119.652 119.950 -0.395 0.000 2.743 41 F HA 0.220 4.736 4.527 -0.017 0.000 0.297 41 F C 0.486 175.628 175.800 -1.097 0.000 1.131 41 F CA 0.030 57.551 58.000 -0.799 0.000 1.426 41 F CB 0.257 38.607 39.000 -1.083 0.000 1.116 41 F HN -0.130 nan 8.300 nan 0.000 0.583 42 F N 0.238 120.063 119.950 -0.208 0.000 2.928 42 F HA 0.219 4.737 4.527 -0.014 0.000 0.337 42 F C 1.495 177.172 175.800 -0.204 0.000 1.259 42 F CA -0.927 56.783 58.000 -0.482 0.000 1.267 42 F CB -0.718 37.822 39.000 -0.766 0.000 0.986 42 F HN 0.063 nan 8.300 nan 0.000 0.507 43 E N -0.672 119.519 120.200 -0.015 0.000 2.418 43 E HA -0.114 4.229 4.350 -0.011 0.000 0.197 43 E C 1.585 178.252 176.600 0.111 0.000 1.026 43 E CA 1.189 57.618 56.400 0.047 0.000 0.862 43 E CB -0.131 29.569 29.700 -0.000 0.000 0.799 43 E HN 0.391 nan 8.360 nan 0.000 0.518 44 S N -0.324 115.471 115.700 0.158 0.000 2.593 44 S HA 0.052 4.515 4.470 -0.011 0.000 0.217 44 S C 1.149 175.982 174.600 0.389 0.000 0.966 44 S CA -0.352 57.984 58.200 0.227 0.000 0.914 44 S CB -0.302 63.024 63.200 0.210 0.000 0.776 44 S HN 0.132 nan 8.310 nan 0.000 0.523 45 F N 2.728 122.740 119.950 0.104 0.000 2.780 45 F HA 0.416 4.938 4.527 -0.009 0.000 0.299 45 F C 1.904 177.739 175.800 0.058 0.000 1.146 45 F CA -0.312 57.742 58.000 0.091 0.000 1.428 45 F CB -0.488 38.582 39.000 0.116 0.000 1.115 45 F HN 0.501 nan 8.300 nan 0.000 0.583 46 G N 0.110 109.044 108.800 0.224 0.000 2.466 46 G HA2 -0.255 3.699 3.960 -0.011 0.000 0.218 46 G HA3 -0.255 3.699 3.960 -0.011 0.000 0.218 46 G C -0.787 174.181 174.900 0.113 0.000 1.237 46 G CA -0.362 44.814 45.100 0.126 0.000 0.954 46 G HN 0.175 nan 8.290 nan 0.000 0.580 47 D N 1.068 121.515 120.400 0.078 0.000 2.346 47 D HA 0.434 5.068 4.640 -0.011 0.000 0.260 47 D C 1.209 177.549 176.300 0.065 0.000 1.252 47 D CA 0.206 54.241 54.000 0.059 0.000 0.895 47 D CB 0.010 40.833 40.800 0.039 0.000 1.097 47 D HN 0.482 nan 8.370 nan 0.000 0.489 48 L N 3.097 124.359 121.223 0.064 0.000 3.168 48 L HA 0.092 4.426 4.340 -0.011 0.000 0.277 48 L C 1.928 178.821 176.870 0.038 0.000 1.245 48 L CA -0.179 54.697 54.840 0.060 0.000 1.035 48 L CB 0.129 42.237 42.059 0.083 0.000 1.399 48 L HN 0.382 nan 8.230 nan 0.000 0.580 49 S N -0.934 114.783 115.700 0.030 0.000 2.382 49 S HA -0.073 4.391 4.470 -0.011 0.000 0.228 49 S C 1.077 175.683 174.600 0.010 0.000 1.027 49 S CA 1.149 59.360 58.200 0.018 0.000 0.991 49 S CB -0.408 62.802 63.200 0.016 0.000 0.823 49 S HN 0.510 nan 8.310 nan 0.000 0.469 50 T N -3.370 111.189 114.554 0.008 0.000 2.887 50 T HA 0.608 4.952 4.350 -0.011 0.000 0.292 50 T C -2.734 171.965 174.700 -0.002 0.000 1.087 50 T CA -1.808 60.292 62.100 -0.000 0.000 1.009 50 T CB 1.424 70.291 68.868 -0.002 0.000 1.203 50 T HN -0.185 nan 8.240 nan 0.000 0.518 51 P HA -0.062 nan 4.420 nan 0.000 0.215 51 P C 1.031 178.325 177.300 -0.010 0.000 1.153 51 P CA 1.085 64.176 63.100 -0.016 0.000 0.853 51 P CB 0.028 31.713 31.700 -0.026 0.000 0.788 52 D N -0.572 119.822 120.400 -0.008 0.000 2.117 52 D HA -0.110 4.524 4.640 -0.011 0.000 0.198 52 D C 1.989 178.289 176.300 -0.000 0.000 0.982 52 D CA 1.508 55.505 54.000 -0.006 0.000 0.828 52 D CB -0.520 40.276 40.800 -0.007 0.000 0.967 52 D HN 0.080 nan 8.370 nan 0.000 0.464 53 A N 0.970 123.792 122.820 0.005 0.000 1.933 53 A HA -0.126 4.187 4.320 -0.011 0.000 0.218 53 A C 2.552 180.147 177.584 0.019 0.000 1.175 53 A CA 1.136 53.181 52.037 0.013 0.000 0.628 53 A CB -0.616 18.394 19.000 0.017 0.000 0.814 53 A HN 0.124 nan 8.150 nan 0.000 0.444 54 V N -0.056 119.868 119.914 0.017 0.000 2.255 54 V HA -0.233 3.880 4.120 -0.011 0.000 0.243 54 V C 2.657 178.758 176.094 0.012 0.000 1.038 54 V CA 1.872 64.185 62.300 0.021 0.000 1.008 54 V CB -0.670 31.162 31.823 0.014 0.000 0.645 54 V HN 0.495 nan 8.190 nan 0.000 0.449 55 M N 0.753 120.354 119.600 0.001 0.000 2.149 55 M HA -0.101 4.372 4.480 -0.011 0.000 0.261 55 M C 2.050 178.349 176.300 -0.002 0.000 1.064 55 M CA 2.131 57.429 55.300 -0.003 0.000 1.102 55 M CB -1.644 30.950 32.600 -0.009 0.000 1.369 55 M HN 0.470 nan 8.290 nan 0.000 0.408 56 G N -0.137 108.661 108.800 -0.002 0.000 3.088 56 G HA2 -0.064 3.889 3.960 -0.011 0.000 0.217 56 G HA3 -0.064 3.889 3.960 -0.011 0.000 0.217 56 G C 0.555 175.451 174.900 -0.007 0.000 1.159 56 G CA -0.292 44.805 45.100 -0.005 0.000 0.760 56 G HN 0.390 nan 8.290 nan 0.000 0.550 57 N N 1.729 120.427 118.700 -0.002 0.000 2.434 57 N HA 0.060 4.793 4.740 -0.011 0.000 0.268 57 N C -1.042 174.445 175.510 -0.037 0.000 1.256 57 N CA -1.418 51.626 53.050 -0.009 0.000 0.914 57 N CB 1.955 40.453 38.487 0.019 0.000 1.088 57 N HN -0.008 nan 8.380 nan 0.000 0.478 58 P HA -0.144 nan 4.420 nan 0.000 0.218 58 P C 0.646 177.875 177.300 -0.120 0.000 1.148 58 P CA 1.434 64.495 63.100 -0.065 0.000 0.822 58 P CB 0.438 32.106 31.700 -0.054 0.000 0.784 59 K N -0.455 119.820 120.400 -0.207 0.000 2.103 59 K HA -0.013 4.300 4.320 -0.011 0.000 0.204 59 K C 2.111 178.443 176.600 -0.445 0.000 1.052 59 K CA 0.828 56.834 56.287 -0.468 0.000 0.945 59 K CB -0.531 31.479 32.500 -0.816 0.000 0.722 59 K HN -0.022 nan 8.250 nan 0.000 0.443 60 V N 2.178 121.992 119.914 -0.167 0.000 2.427 60 V HA -0.234 3.880 4.120 -0.011 0.000 0.248 60 V C 1.985 178.106 176.094 0.045 0.000 1.051 60 V CA 1.658 63.990 62.300 0.053 0.000 1.048 60 V CB -0.347 31.514 31.823 0.065 0.000 0.666 60 V HN 0.286 nan 8.190 nan 0.000 0.456 61 K N 0.416 120.813 120.400 -0.005 0.000 2.057 61 K HA -0.067 4.246 4.320 -0.011 0.000 0.206 61 K C 2.318 178.927 176.600 0.016 0.000 1.050 61 K CA 1.432 57.722 56.287 0.005 0.000 0.935 61 K CB -0.380 32.114 32.500 -0.010 0.000 0.715 61 K HN 0.458 nan 8.250 nan 0.000 0.439 62 A N 1.044 123.864 122.820 0.001 0.000 1.930 62 A HA -0.202 4.111 4.320 -0.011 0.000 0.217 62 A C 1.953 179.576 177.584 0.065 0.000 1.175 62 A CA 1.616 53.661 52.037 0.015 0.000 0.627 62 A CB -0.658 18.330 19.000 -0.019 0.000 0.815 62 A HN 0.324 nan 8.150 nan 0.000 0.443 63 H N -0.521 118.570 119.070 0.034 0.000 2.326 63 H HA 0.022 4.570 4.556 -0.012 0.000 0.301 63 H C 2.255 177.661 175.328 0.130 0.000 1.081 63 H CA 1.838 57.976 56.048 0.149 0.000 1.334 63 H CB -0.523 29.445 29.762 0.343 0.000 1.385 63 H HN 0.358 nan 8.280 nan 0.000 0.504 64 G N 0.487 109.352 108.800 0.109 0.000 2.469 64 G HA2 -0.373 3.580 3.960 -0.011 0.000 0.220 64 G HA3 -0.373 3.580 3.960 -0.011 0.000 0.220 64 G C 1.667 176.577 174.900 0.016 0.000 1.136 64 G CA 1.107 46.237 45.100 0.051 0.000 0.759 64 G HN 0.504 nan 8.290 nan 0.000 0.562 65 K N 0.502 120.911 120.400 0.015 0.000 2.103 65 K HA 0.008 4.321 4.320 -0.011 0.000 0.204 65 K C 2.333 178.950 176.600 0.028 0.000 1.052 65 K CA 1.331 57.633 56.287 0.025 0.000 0.945 65 K CB -0.216 32.297 32.500 0.022 0.000 0.722 65 K HN 0.278 nan 8.250 nan 0.000 0.443 66 K N 0.572 120.958 120.400 -0.023 0.000 2.001 66 K HA -0.091 4.222 4.320 -0.011 0.000 0.208 66 K C 1.996 178.592 176.600 -0.006 0.000 1.048 66 K CA 1.450 57.715 56.287 -0.035 0.000 0.932 66 K CB -0.037 32.386 32.500 -0.128 0.000 0.715 66 K HN 0.019 nan 8.250 nan 0.000 0.437 67 V N 1.984 121.855 119.914 -0.072 0.000 2.255 67 V HA -0.281 3.832 4.120 -0.011 0.000 0.247 67 V C 2.375 178.558 176.094 0.149 0.000 1.051 67 V CA 1.647 63.973 62.300 0.044 0.000 1.018 67 V CB -0.343 31.503 31.823 0.038 0.000 0.641 67 V HN 0.404 nan 8.190 nan 0.000 0.445 68 L N 0.005 121.310 121.223 0.136 0.000 2.275 68 L HA -0.059 4.275 4.340 -0.011 0.000 0.215 68 L C 2.448 179.521 176.870 0.338 0.000 1.119 68 L CA 1.453 56.438 54.840 0.241 0.000 0.790 68 L CB -0.958 41.209 42.059 0.180 0.000 0.919 68 L HN 0.513 nan 8.230 nan 0.000 0.443 69 G N -0.517 108.417 108.800 0.224 0.000 2.421 69 G HA2 -0.268 3.686 3.960 -0.011 0.000 0.216 69 G HA3 -0.268 3.686 3.960 -0.011 0.000 0.216 69 G C 1.729 176.766 174.900 0.228 0.000 1.171 69 G CA 0.741 45.965 45.100 0.207 0.000 0.775 69 G HN 0.474 nan 8.290 nan 0.000 0.543 70 A N 0.281 123.240 122.820 0.230 0.000 1.940 70 A HA 0.025 4.338 4.320 -0.011 0.000 0.219 70 A C 2.185 179.989 177.584 0.366 0.000 1.176 70 A CA 1.628 53.819 52.037 0.256 0.000 0.631 70 A CB -0.568 18.610 19.000 0.297 0.000 0.814 70 A HN 0.411 nan 8.150 nan 0.000 0.446 71 F N 1.520 121.625 119.950 0.258 0.000 2.134 71 F HA -0.174 4.345 4.527 -0.014 0.000 0.299 71 F C 2.543 178.413 175.800 0.116 0.000 1.097 71 F CA 1.962 60.099 58.000 0.230 0.000 1.264 71 F CB -0.230 38.846 39.000 0.126 0.000 1.001 71 F HN 0.218 nan 8.300 nan 0.000 0.479 72 S N 0.201 116.102 115.700 0.335 0.000 2.382 72 S HA -0.200 4.263 4.470 -0.011 0.000 0.228 72 S C 1.482 176.092 174.600 0.016 0.000 1.027 72 S CA 1.415 59.745 58.200 0.217 0.000 0.991 72 S CB -0.519 62.984 63.200 0.505 0.000 0.823 72 S HN 0.444 nan 8.310 nan 0.000 0.469 73 D N 1.559 121.983 120.400 0.041 0.000 2.144 73 D HA -0.021 4.612 4.640 -0.011 0.000 0.199 73 D C 2.164 178.406 176.300 -0.097 0.000 0.984 73 D CA 1.183 55.173 54.000 -0.018 0.000 0.834 73 D CB -0.919 39.873 40.800 -0.013 0.000 0.955 73 D HN 0.470 nan 8.370 nan 0.000 0.465 74 G N 0.700 109.393 108.800 -0.178 0.000 2.450 74 G HA2 -0.198 3.755 3.960 -0.011 0.000 0.220 74 G HA3 -0.198 3.755 3.960 -0.011 0.000 0.220 74 G C 1.546 176.288 174.900 -0.263 0.000 1.130 74 G CA 0.158 45.139 45.100 -0.198 0.000 0.760 74 G HN 0.280 nan 8.290 nan 0.000 0.557 75 L N 0.378 121.370 121.223 -0.384 0.000 2.551 75 L HA 0.119 4.452 4.340 -0.011 0.000 0.228 75 L C 2.740 179.428 176.870 -0.304 0.000 1.153 75 L CA 0.603 55.194 54.840 -0.415 0.000 0.851 75 L CB -0.063 41.641 42.059 -0.591 0.000 0.959 75 L HN 0.349 nan 8.230 nan 0.000 0.451 76 A N -1.778 120.845 122.820 -0.328 0.000 2.348 76 A HA 0.075 4.388 4.320 -0.011 0.000 0.224 76 A C 0.493 177.632 177.584 -0.741 0.000 1.227 76 A CA 0.020 51.772 52.037 -0.475 0.000 0.885 76 A CB -0.276 18.422 19.000 -0.503 0.000 0.933 76 A HN 0.493 nan 8.150 nan 0.000 0.506 77 H N -1.304 117.672 119.070 -0.156 0.000 2.790 77 H HA 0.272 4.821 4.556 -0.012 0.000 0.232 77 H C 0.631 175.875 175.328 -0.140 0.000 1.313 77 H CA -0.483 55.478 56.048 -0.146 0.000 1.011 77 H CB 0.503 30.162 29.762 -0.172 0.000 2.105 77 H HN 0.173 nan 8.280 nan 0.000 0.580 78 L N 0.753 121.918 121.223 -0.096 0.000 2.353 78 L HA -0.131 4.203 4.340 -0.011 0.000 0.220 78 L C 1.691 178.521 176.870 -0.067 0.000 1.133 78 L CA 1.478 56.255 54.840 -0.105 0.000 0.798 78 L CB -0.220 41.748 42.059 -0.150 0.000 0.922 78 L HN 0.479 nan 8.230 nan 0.000 0.445 79 D N -0.875 119.497 120.400 -0.047 0.000 2.162 79 D HA -0.096 4.538 4.640 -0.011 0.000 0.203 79 D C 0.722 177.007 176.300 -0.025 0.000 0.967 79 D CA 0.723 54.704 54.000 -0.032 0.000 0.840 79 D CB 0.203 40.990 40.800 -0.021 0.000 0.972 79 D HN 0.202 nan 8.370 nan 0.000 0.482 80 N N -0.054 118.636 118.700 -0.016 0.000 2.733 80 N HA 0.144 4.877 4.740 -0.011 0.000 0.271 80 N C 0.641 176.120 175.510 -0.052 0.000 1.720 80 N CA -0.069 52.956 53.050 -0.041 0.000 0.803 80 N CB 0.096 38.551 38.487 -0.054 0.000 1.208 80 N HN -0.035 nan 8.380 nan 0.000 0.498 81 L N 0.413 121.621 121.223 -0.024 0.000 2.056 81 L HA -0.047 4.286 4.340 -0.011 0.000 0.207 81 L C 2.060 178.955 176.870 0.041 0.000 1.078 81 L CA 1.014 55.887 54.840 0.055 0.000 0.749 81 L CB -0.078 42.033 42.059 0.087 0.000 0.901 81 L HN 0.334 nan 8.230 nan 0.000 0.433 82 K N 0.036 120.385 120.400 -0.085 0.000 2.032 82 K HA -0.148 4.165 4.320 -0.011 0.000 0.209 82 K C 2.129 178.610 176.600 -0.199 0.000 1.048 82 K CA 1.456 57.588 56.287 -0.259 0.000 0.927 82 K CB -0.513 31.716 32.500 -0.450 0.000 0.712 82 K HN 0.408 nan 8.250 nan 0.000 0.441 83 G N 0.558 109.271 108.800 -0.145 0.000 2.404 83 G HA2 -0.230 3.723 3.960 -0.011 0.000 0.215 83 G HA3 -0.230 3.723 3.960 -0.011 0.000 0.215 83 G C 1.484 176.301 174.900 -0.139 0.000 1.174 83 G CA 1.262 46.294 45.100 -0.115 0.000 0.780 83 G HN 0.212 nan 8.290 nan 0.000 0.537 84 T N 1.074 115.496 114.554 -0.220 0.000 2.635 84 T HA -0.134 4.210 4.350 -0.011 0.000 0.267 84 T C 1.767 176.221 174.700 -0.410 0.000 1.040 84 T CA 1.247 63.105 62.100 -0.403 0.000 1.156 84 T CB -0.320 68.213 68.868 -0.557 0.000 0.863 84 T HN 0.220 nan 8.240 nan 0.000 0.430 85 F N 0.744 120.648 119.950 -0.075 0.000 2.765 85 F HA 0.501 5.025 4.527 -0.005 0.000 0.302 85 F C 2.088 177.905 175.800 0.029 0.000 1.111 85 F CA -0.605 57.371 58.000 -0.040 0.000 1.359 85 F CB -0.585 38.368 39.000 -0.080 0.000 1.097 85 F HN 0.100 nan 8.300 nan 0.000 0.577 86 A N 0.245 123.173 122.820 0.181 0.000 1.908 86 A HA -0.229 4.084 4.320 -0.011 0.000 0.218 86 A C 2.338 180.017 177.584 0.158 0.000 1.181 86 A CA 2.491 54.672 52.037 0.239 0.000 0.627 86 A CB -1.245 17.893 19.000 0.231 0.000 0.818 86 A HN 0.392 nan 8.150 nan 0.000 0.445 87 T N -2.437 112.177 114.554 0.101 0.000 2.985 87 T HA 0.007 4.351 4.350 -0.011 0.000 0.266 87 T C 1.654 176.421 174.700 0.113 0.000 1.076 87 T CA 1.163 63.310 62.100 0.077 0.000 1.135 87 T CB -0.243 68.650 68.868 0.041 0.000 0.890 87 T HN 0.105 nan 8.240 nan 0.000 0.480 88 L N 1.611 122.934 121.223 0.168 0.000 2.109 88 L HA 0.163 4.497 4.340 -0.011 0.000 0.207 88 L C 2.865 179.908 176.870 0.289 0.000 1.086 88 L CA 1.266 56.260 54.840 0.255 0.000 0.760 88 L CB -1.135 41.108 42.059 0.307 0.000 0.910 88 L HN 0.374 nan 8.230 nan 0.000 0.437 89 S N -0.891 114.932 115.700 0.205 0.000 2.356 89 S HA -0.216 4.247 4.470 -0.011 0.000 0.223 89 S C 1.932 176.585 174.600 0.089 0.000 1.032 89 S CA 1.537 59.847 58.200 0.185 0.000 1.005 89 S CB -0.157 63.181 63.200 0.229 0.000 0.867 89 S HN 0.523 nan 8.310 nan 0.000 0.449 90 E N 0.149 120.380 120.200 0.052 0.000 2.058 90 E HA -0.167 4.176 4.350 -0.011 0.000 0.194 90 E C 2.108 178.680 176.600 -0.046 0.000 0.997 90 E CA 1.433 57.822 56.400 -0.018 0.000 0.801 90 E CB -0.297 29.407 29.700 0.007 0.000 0.746 90 E HN 0.461 nan 8.360 nan 0.000 0.450 91 L N 0.417 121.649 121.223 0.014 0.000 1.989 91 L HA -0.228 4.105 4.340 -0.011 0.000 0.211 91 L C 2.102 178.905 176.870 -0.112 0.000 1.071 91 L CA 1.975 56.790 54.840 -0.042 0.000 0.749 91 L CB -0.308 41.744 42.059 -0.011 0.000 0.890 91 L HN 0.136 nan 8.230 nan 0.000 0.431 92 H N -1.925 117.127 119.070 -0.030 0.000 2.352 92 H HA -0.213 4.337 4.556 -0.010 0.000 0.299 92 H C 2.369 177.617 175.328 -0.132 0.000 1.097 92 H CA 1.922 57.992 56.048 0.036 0.000 1.311 92 H CB -0.669 29.310 29.762 0.362 0.000 1.377 92 H HN 0.590 nan 8.280 nan 0.000 0.504 93 C N 0.540 119.603 119.300 -0.395 0.000 2.610 93 C HA -0.120 4.334 4.460 -0.011 0.000 0.285 93 C C 2.329 177.100 174.990 -0.364 0.000 1.267 93 C CA 1.305 59.836 59.018 -0.813 0.000 1.716 93 C CB -0.574 26.367 27.740 -1.332 0.000 2.117 93 C HN 0.558 nan 8.230 nan 0.000 0.481 94 D N 0.011 120.241 120.400 -0.283 0.000 2.183 94 D HA -0.050 4.583 4.640 -0.011 0.000 0.203 94 D C 2.123 178.253 176.300 -0.282 0.000 0.969 94 D CA 1.298 55.199 54.000 -0.164 0.000 0.842 94 D CB -0.223 40.557 40.800 -0.034 0.000 0.957 94 D HN 0.466 nan 8.370 nan 0.000 0.484 95 K N -0.527 119.665 120.400 -0.348 0.000 2.286 95 K HA 0.276 4.589 4.320 -0.011 0.000 0.203 95 K C 2.037 178.295 176.600 -0.569 0.000 1.078 95 K CA 0.098 56.164 56.287 -0.368 0.000 0.957 95 K CB 0.241 32.627 32.500 -0.190 0.000 1.018 95 K HN -0.015 nan 8.250 nan 0.000 0.484 96 L N 0.106 121.052 121.223 -0.461 0.000 2.270 96 L HA 0.055 4.389 4.340 -0.011 0.000 0.210 96 L C -0.273 176.460 176.870 -0.229 0.000 1.104 96 L CA 0.270 54.917 54.840 -0.321 0.000 0.804 96 L CB -0.487 41.392 42.059 -0.299 0.000 0.937 96 L HN 0.404 nan 8.230 nan 0.000 0.450 97 H N -0.900 118.183 119.070 0.023 0.000 2.756 97 H HA -0.095 4.453 4.556 -0.013 0.000 0.315 97 H C -0.420 175.015 175.328 0.179 0.000 1.210 97 H CA 0.102 56.204 56.048 0.090 0.000 1.150 97 H CB -2.183 27.629 29.762 0.084 0.000 1.463 97 H HN 0.080 nan 8.280 nan 0.000 0.427 98 V N 1.574 121.584 119.914 0.160 0.000 2.364 98 V HA 0.044 4.157 4.120 -0.011 0.000 0.272 98 V C 0.979 177.061 176.094 -0.020 0.000 1.036 98 V CA -0.594 61.641 62.300 -0.109 0.000 0.880 98 V CB 1.759 33.349 31.823 -0.388 0.000 0.991 98 V HN 0.319 nan 8.190 nan 0.000 0.460 99 D N 8.304 128.696 120.400 -0.012 0.000 2.472 99 D HA 0.057 4.691 4.640 -0.011 0.000 0.248 99 D C -1.374 174.626 176.300 -0.501 0.000 1.174 99 D CA -1.621 52.293 54.000 -0.143 0.000 0.883 99 D CB 1.724 42.505 40.800 -0.030 0.000 1.149 99 D HN 0.236 nan 8.370 nan 0.000 0.488 100 P HA -0.147 nan 4.420 nan 0.000 0.223 100 P C 0.942 177.929 177.300 -0.522 0.000 1.144 100 P CA 0.737 63.363 63.100 -0.790 0.000 0.783 100 P CB 0.300 31.674 31.700 -0.543 0.000 0.771 101 E N 0.573 120.560 120.200 -0.356 0.000 2.204 101 E HA -0.177 4.167 4.350 -0.011 0.000 0.195 101 E C 1.550 177.999 176.600 -0.251 0.000 0.990 101 E CA 1.302 57.567 56.400 -0.225 0.000 0.821 101 E CB -1.099 28.505 29.700 -0.161 0.000 0.750 101 E HN 0.273 nan 8.360 nan 0.000 0.477 102 N N -0.993 117.482 118.700 -0.375 0.000 2.223 102 N HA -0.132 4.601 4.740 -0.011 0.000 0.185 102 N C 1.032 176.417 175.510 -0.209 0.000 1.016 102 N CA 1.244 54.112 53.050 -0.304 0.000 0.863 102 N CB -0.191 38.084 38.487 -0.354 0.000 0.983 102 N HN 0.172 nan 8.380 nan 0.000 0.429 103 F N 0.869 120.757 119.950 -0.104 0.000 2.293 103 F HA 0.029 4.550 4.527 -0.010 0.000 0.300 103 F C 2.062 177.815 175.800 -0.079 0.000 1.086 103 F CA 0.666 58.603 58.000 -0.105 0.000 1.375 103 F CB -0.385 38.525 39.000 -0.150 0.000 1.045 103 F HN -0.027 nan 8.300 nan 0.000 0.516 104 R N -0.002 120.528 120.500 0.049 0.000 2.100 104 R HA 0.044 4.377 4.340 -0.011 0.000 0.220 104 R C 2.185 178.473 176.300 -0.021 0.000 1.091 104 R CA 0.676 56.786 56.100 0.016 0.000 0.986 104 R CB -0.537 29.753 30.300 -0.017 0.000 0.888 104 R HN 0.297 nan 8.270 nan 0.000 0.444 105 L N 0.657 121.826 121.223 -0.090 0.000 2.017 105 L HA -0.203 4.130 4.340 -0.011 0.000 0.208 105 L C 2.406 179.262 176.870 -0.024 0.000 1.073 105 L CA 0.938 55.680 54.840 -0.164 0.000 0.745 105 L CB -0.454 41.399 42.059 -0.345 0.000 0.894 105 L HN 0.185 nan 8.230 nan 0.000 0.432 106 L N 0.323 121.560 121.223 0.023 0.000 2.046 106 L HA -0.098 4.235 4.340 -0.011 0.000 0.208 106 L C 2.347 179.236 176.870 0.032 0.000 1.077 106 L CA 2.131 57.004 54.840 0.056 0.000 0.747 106 L CB -1.114 40.996 42.059 0.085 0.000 0.896 106 L HN 0.152 nan 8.230 nan 0.000 0.432 107 G N -0.763 108.062 108.800 0.042 0.000 2.440 107 G HA2 -0.325 3.628 3.960 -0.011 0.000 0.218 107 G HA3 -0.325 3.628 3.960 -0.011 0.000 0.218 107 G C 1.459 176.397 174.900 0.064 0.000 1.154 107 G CA 0.895 46.026 45.100 0.051 0.000 0.767 107 G HN 0.455 nan 8.290 nan 0.000 0.552 108 N N 0.149 118.889 118.700 0.066 0.000 2.188 108 N HA -0.063 4.670 4.740 -0.011 0.000 0.184 108 N C 2.339 177.901 175.510 0.086 0.000 1.018 108 N CA 0.850 53.952 53.050 0.085 0.000 0.858 108 N CB -0.446 38.089 38.487 0.080 0.000 0.989 108 N HN 0.189 nan 8.380 nan 0.000 0.426 109 V N 1.469 121.436 119.914 0.088 0.000 2.261 109 V HA -0.185 3.929 4.120 -0.011 0.000 0.246 109 V C 2.402 178.503 176.094 0.013 0.000 1.047 109 V CA 1.114 63.460 62.300 0.076 0.000 1.015 109 V CB -0.594 31.296 31.823 0.112 0.000 0.642 109 V HN 0.202 nan 8.190 nan 0.000 0.446 110 L N 0.135 121.351 121.223 -0.011 0.000 2.051 110 L HA -0.186 4.147 4.340 -0.011 0.000 0.214 110 L C 2.336 179.161 176.870 -0.076 0.000 1.076 110 L CA 2.062 56.862 54.840 -0.066 0.000 0.758 110 L CB -0.602 41.383 42.059 -0.124 0.000 0.890 110 L HN 0.148 nan 8.230 nan 0.000 0.433 111 V N -1.225 118.683 119.914 -0.010 0.000 2.407 111 V HA -0.349 3.765 4.120 -0.011 0.000 0.248 111 V C 2.597 178.632 176.094 -0.098 0.000 1.055 111 V CA 1.866 64.169 62.300 0.005 0.000 1.049 111 V CB -0.833 31.103 31.823 0.187 0.000 0.662 111 V HN 0.677 nan 8.190 nan 0.000 0.455 112 C N -0.851 118.432 119.300 -0.029 0.000 2.440 112 C HA -0.068 4.385 4.460 -0.011 0.000 0.278 112 C C 2.731 177.683 174.990 -0.064 0.000 1.295 112 C CA 0.591 59.593 59.018 -0.027 0.000 1.738 112 C CB -0.750 26.992 27.740 0.003 0.000 1.987 112 C HN 0.442 nan 8.230 nan 0.000 0.492 113 V N 1.199 121.064 119.914 -0.081 0.000 2.358 113 V HA -0.196 3.917 4.120 -0.011 0.000 0.246 113 V C 2.271 178.288 176.094 -0.129 0.000 1.047 113 V CA 1.800 64.066 62.300 -0.056 0.000 1.035 113 V CB -0.555 31.209 31.823 -0.099 0.000 0.658 113 V HN 0.560 nan 8.190 nan 0.000 0.452 114 L N -0.007 121.026 121.223 -0.316 0.000 2.156 114 L HA -0.060 4.273 4.340 -0.011 0.000 0.208 114 L C 2.676 179.216 176.870 -0.550 0.000 1.095 114 L CA 1.297 55.874 54.840 -0.438 0.000 0.770 114 L CB -0.781 40.861 42.059 -0.694 0.000 0.914 114 L HN 0.330 nan 8.230 nan 0.000 0.439 115 A N -0.956 121.486 122.820 -0.630 0.000 1.898 115 A HA -0.242 4.071 4.320 -0.011 0.000 0.216 115 A C 2.253 179.832 177.584 -0.008 0.000 1.181 115 A CA 1.346 53.220 52.037 -0.273 0.000 0.620 115 A CB -0.897 18.093 19.000 -0.016 0.000 0.819 115 A HN 0.464 nan 8.150 nan 0.000 0.442 116 H N -1.228 117.789 119.070 -0.088 0.000 2.319 116 H HA -0.198 4.352 4.556 -0.010 0.000 0.297 116 H C 2.071 177.339 175.328 -0.101 0.000 1.097 116 H CA 2.113 58.131 56.048 -0.050 0.000 1.285 116 H CB -0.149 29.608 29.762 -0.008 0.000 1.368 116 H HN 0.699 nan 8.280 nan 0.000 0.495 117 H N -1.202 117.679 119.070 -0.315 0.000 2.333 117 H HA -0.102 4.447 4.556 -0.011 0.000 0.302 117 H C 1.766 176.686 175.328 -0.679 0.000 1.075 117 H CA 1.277 56.973 56.048 -0.587 0.000 1.348 117 H CB -0.057 29.226 29.762 -0.799 0.000 1.393 117 H HN 0.333 nan 8.280 nan 0.000 0.509 118 F N 0.535 120.485 119.950 0.000 0.000 2.765 118 F HA 0.159 4.678 4.527 -0.013 0.000 0.302 118 F C 1.912 177.740 175.800 0.047 0.000 1.111 118 F CA 0.467 58.486 58.000 0.031 0.000 1.359 118 F CB -0.134 38.919 39.000 0.089 0.000 1.097 118 F HN 0.241 nan 8.300 nan 0.000 0.577 119 G N 1.983 110.851 108.800 0.114 0.000 2.652 119 G HA2 -0.456 3.498 3.960 -0.011 0.000 0.318 119 G HA3 -0.456 3.498 3.960 -0.011 0.000 0.318 119 G C 1.551 176.565 174.900 0.190 0.000 1.295 119 G CA 0.821 45.984 45.100 0.104 0.000 0.999 119 G HN 0.400 nan 8.290 nan 0.000 0.548 120 K N 1.138 121.622 120.400 0.140 0.000 2.281 120 K HA -0.103 4.210 4.320 -0.011 0.000 0.203 120 K C 2.028 178.722 176.600 0.156 0.000 1.046 120 K CA 2.182 58.548 56.287 0.132 0.000 0.938 120 K CB -0.167 32.385 32.500 0.085 0.000 0.737 120 K HN 0.687 nan 8.250 nan 0.000 0.458 121 E N 0.090 120.411 120.200 0.201 0.000 2.338 121 E HA -0.092 4.252 4.350 -0.011 0.000 0.197 121 E C -0.404 176.328 176.600 0.220 0.000 1.007 121 E CA 0.105 56.620 56.400 0.191 0.000 0.849 121 E CB 0.015 29.854 29.700 0.231 0.000 0.774 121 E HN 0.279 nan 8.360 nan 0.000 0.506 122 F N 2.352 122.373 119.950 0.118 0.000 2.541 122 F HA 0.091 4.609 4.527 -0.015 0.000 0.351 122 F C 0.226 176.078 175.800 0.086 0.000 1.209 122 F CA -0.442 57.619 58.000 0.101 0.000 1.277 122 F CB -0.227 38.857 39.000 0.140 0.000 1.632 122 F HN -0.214 nan 8.300 nan 0.000 0.619 123 T N 2.251 116.761 114.554 -0.073 0.000 2.860 123 T HA 0.194 4.537 4.350 -0.011 0.000 0.299 123 T C -1.582 173.024 174.700 -0.157 0.000 1.045 123 T CA -1.457 60.601 62.100 -0.071 0.000 1.071 123 T CB 1.180 70.024 68.868 -0.040 0.000 0.985 123 T HN 0.199 nan 8.240 nan 0.000 0.537 124 P HA -0.090 nan 4.420 nan 0.000 0.217 124 P C -1.427 175.816 177.300 -0.095 0.000 1.158 124 P CA 1.571 64.634 63.100 -0.062 0.000 0.887 124 P CB -1.191 30.499 31.700 -0.017 0.000 0.792 125 P HA -0.037 nan 4.420 nan 0.000 0.222 125 P C 1.540 178.769 177.300 -0.118 0.000 1.153 125 P CA 0.822 63.873 63.100 -0.080 0.000 0.798 125 P CB -0.355 31.312 31.700 -0.055 0.000 0.796 126 V N 0.138 119.938 119.914 -0.191 0.000 2.488 126 V HA -0.205 3.908 4.120 -0.011 0.000 0.246 126 V C 2.777 178.680 176.094 -0.318 0.000 1.046 126 V CA 1.647 63.815 62.300 -0.219 0.000 1.053 126 V CB -1.102 30.585 31.823 -0.226 0.000 0.679 126 V HN 0.172 nan 8.190 nan 0.000 0.458 127 Q N 0.344 119.799 119.800 -0.574 0.000 2.084 127 Q HA -0.222 4.111 4.340 -0.011 0.000 0.202 127 Q C 2.243 178.218 176.000 -0.041 0.000 0.978 127 Q CA 2.078 57.631 55.803 -0.417 0.000 0.844 127 Q CB -0.267 28.317 28.738 -0.257 0.000 0.898 127 Q HN 0.601 nan 8.270 nan 0.000 0.426 128 A N 0.797 123.585 122.820 -0.053 0.000 1.940 128 A HA -0.138 4.175 4.320 -0.011 0.000 0.219 128 A C 2.257 179.840 177.584 -0.002 0.000 1.176 128 A CA 1.778 53.812 52.037 -0.005 0.000 0.631 128 A CB -0.863 18.126 19.000 -0.017 0.000 0.814 128 A HN 0.581 nan 8.150 nan 0.000 0.446 129 A N -1.679 121.119 122.820 -0.037 0.000 1.898 129 A HA -0.022 4.292 4.320 -0.011 0.000 0.216 129 A C 2.070 179.598 177.584 -0.094 0.000 1.181 129 A CA 1.412 53.393 52.037 -0.093 0.000 0.620 129 A CB -0.747 18.160 19.000 -0.156 0.000 0.819 129 A HN 0.548 nan 8.150 nan 0.000 0.442 130 Y N 0.270 120.588 120.300 0.031 0.000 2.293 130 Y HA -0.191 4.351 4.550 -0.014 0.000 0.291 130 Y C 2.800 178.773 175.900 0.121 0.000 1.137 130 Y CA 1.627 59.803 58.100 0.127 0.000 1.202 130 Y CB -0.041 38.592 38.460 0.288 0.000 0.990 130 Y HN 0.300 nan 8.280 nan 0.000 0.537 131 Q N 0.504 120.436 119.800 0.220 0.000 2.084 131 Q HA -0.196 4.137 4.340 -0.011 0.000 0.202 131 Q C 2.061 178.121 176.000 0.100 0.000 0.978 131 Q CA 1.478 57.375 55.803 0.157 0.000 0.844 131 Q CB -0.318 28.489 28.738 0.115 0.000 0.898 131 Q HN 0.487 nan 8.270 nan 0.000 0.426 132 K N -0.144 120.290 120.400 0.056 0.000 2.057 132 K HA -0.082 4.231 4.320 -0.011 0.000 0.207 132 K C 2.217 178.820 176.600 0.004 0.000 1.049 132 K CA 1.172 57.471 56.287 0.020 0.000 0.931 132 K CB -0.061 32.430 32.500 -0.014 0.000 0.714 132 K HN -0.021 nan 8.250 nan 0.000 0.440 133 V N 0.802 120.708 119.914 -0.014 0.000 2.295 133 V HA -0.220 3.893 4.120 -0.011 0.000 0.246 133 V C 2.218 178.336 176.094 0.039 0.000 1.049 133 V CA 1.463 63.736 62.300 -0.046 0.000 1.024 133 V CB -0.286 31.456 31.823 -0.136 0.000 0.648 133 V HN 0.104 nan 8.190 nan 0.000 0.447 134 V N 0.129 120.135 119.914 0.154 0.000 2.392 134 V HA -0.282 3.831 4.120 -0.011 0.000 0.249 134 V C 2.628 178.781 176.094 0.099 0.000 1.059 134 V CA 2.177 64.598 62.300 0.201 0.000 1.051 134 V CB -0.813 31.146 31.823 0.227 0.000 0.658 134 V HN 0.575 nan 8.190 nan 0.000 0.455 135 A N -0.166 122.693 122.820 0.066 0.000 1.929 135 A HA 0.009 4.322 4.320 -0.011 0.000 0.216 135 A C 2.386 179.973 177.584 0.006 0.000 1.176 135 A CA 1.612 53.671 52.037 0.036 0.000 0.628 135 A CB -1.048 17.973 19.000 0.036 0.000 0.816 135 A HN 0.521 nan 8.150 nan 0.000 0.444 136 G N -0.318 108.479 108.800 -0.006 0.000 2.421 136 G HA2 -0.135 3.818 3.960 -0.011 0.000 0.216 136 G HA3 -0.135 3.818 3.960 -0.011 0.000 0.216 136 G C 1.516 176.374 174.900 -0.071 0.000 1.171 136 G CA 1.341 46.422 45.100 -0.032 0.000 0.775 136 G HN 0.298 nan 8.290 nan 0.000 0.543 137 V N 1.601 121.455 119.914 -0.101 0.000 2.295 137 V HA -0.115 3.999 4.120 -0.011 0.000 0.246 137 V C 3.350 179.269 176.094 -0.291 0.000 1.049 137 V CA 2.009 64.155 62.300 -0.256 0.000 1.024 137 V CB -0.934 30.745 31.823 -0.241 0.000 0.648 137 V HN 0.477 nan 8.190 nan 0.000 0.447 138 A N 0.178 122.921 122.820 -0.128 0.000 1.940 138 A HA -0.289 4.024 4.320 -0.011 0.000 0.219 138 A C 2.062 179.608 177.584 -0.063 0.000 1.176 138 A CA 2.350 54.344 52.037 -0.073 0.000 0.631 138 A CB -0.872 18.161 19.000 0.055 0.000 0.814 138 A HN 0.709 nan 8.150 nan 0.000 0.446 139 N N -0.117 118.557 118.700 -0.043 0.000 2.142 139 N HA -0.084 4.649 4.740 -0.011 0.000 0.186 139 N C 1.999 177.516 175.510 0.011 0.000 1.023 139 N CA 0.945 53.993 53.050 -0.003 0.000 0.852 139 N CB -0.227 38.263 38.487 0.005 0.000 0.998 139 N HN 0.509 nan 8.380 nan 0.000 0.424 140 A N 1.327 124.117 122.820 -0.051 0.000 1.930 140 A HA -0.050 4.263 4.320 -0.011 0.000 0.217 140 A C 2.106 179.708 177.584 0.030 0.000 1.175 140 A CA 0.917 52.945 52.037 -0.014 0.000 0.627 140 A CB -0.556 18.444 19.000 0.001 0.000 0.815 140 A HN 0.181 nan 8.150 nan 0.000 0.443 141 L N -1.246 119.843 121.223 -0.223 0.000 2.291 141 L HA -0.075 4.258 4.340 -0.011 0.000 0.214 141 L C 2.587 179.473 176.870 0.027 0.000 1.120 141 L CA 0.812 55.440 54.840 -0.354 0.000 0.799 141 L CB -0.156 41.201 42.059 -1.170 0.000 0.925 141 L HN 0.440 nan 8.230 nan 0.000 0.446 142 A N -1.295 121.593 122.820 0.113 0.000 2.308 142 A HA -0.069 4.245 4.320 -0.011 0.000 0.217 142 A C 1.859 179.608 177.584 0.276 0.000 1.216 142 A CA 0.328 52.476 52.037 0.185 0.000 0.864 142 A CB -0.642 18.363 19.000 0.008 0.000 0.902 142 A HN 0.598 nan 8.150 nan 0.000 0.499 143 H N -0.198 118.967 119.070 0.159 0.000 2.421 143 H HA 0.033 4.581 4.556 -0.013 0.000 0.298 143 H C 1.099 176.532 175.328 0.175 0.000 1.087 143 H CA 1.898 58.026 56.048 0.133 0.000 1.330 143 H CB 0.142 29.953 29.762 0.081 0.000 1.388 143 H HN 0.122 nan 8.280 nan 0.000 0.526 144 K N 0.611 120.823 120.400 -0.314 0.000 2.437 144 K HA 0.037 4.350 4.320 -0.011 0.000 0.198 144 K C -0.750 175.893 176.600 0.073 0.000 1.024 144 K CA -0.189 55.941 56.287 -0.262 0.000 1.148 144 K CB -0.058 32.301 32.500 -0.234 0.000 0.860 144 K HN 0.334 nan 8.250 nan 0.000 0.515 145 Y N 1.545 121.857 120.300 0.021 0.000 2.346 145 Y HA 0.054 4.606 4.550 0.002 0.000 0.330 145 Y C 1.104 177.052 175.900 0.079 0.000 1.178 145 Y CA -0.058 58.069 58.100 0.045 0.000 1.331 145 Y CB 0.508 38.989 38.460 0.035 0.000 1.253 145 Y HN 0.273 nan 8.280 nan 0.000 0.529 146 H N 0.000 119.133 119.070 0.105 0.000 2.539 146 H HA 0.000 4.550 4.556 -0.010 0.000 0.296 146 H CA 0.000 56.085 56.048 0.062 0.000 1.023 146 H CB 0.000 29.769 29.762 0.012 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496