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 1hgb_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR 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 0.000 176.045 176.094 -0.082 0.000 1.182 1 V CA 0.000 62.189 62.300 -0.185 0.000 1.235 1 V CB 0.000 31.741 31.823 -0.137 0.000 1.184 2 H N 3.794 122.836 119.070 -0.046 0.000 2.818 2 H HA 0.724 5.441 4.556 0.269 0.000 0.269 2 H C -0.674 174.627 175.328 -0.045 0.000 1.277 2 H CA -0.677 55.346 56.048 -0.042 0.000 1.290 2 H CB 1.007 30.749 29.762 -0.033 0.000 1.479 2 H HN 0.519 nan 8.280 nan 0.000 0.507 3 L N 1.596 122.851 121.223 0.054 0.000 2.309 3 L HA 0.202 4.702 4.340 0.267 0.000 0.282 3 L C 1.228 178.097 176.870 -0.002 0.000 1.036 3 L CA -0.099 54.738 54.840 -0.005 0.000 0.806 3 L CB 1.788 43.816 42.059 -0.052 0.000 1.220 3 L HN 0.441 nan 8.230 nan 0.000 0.429 4 T N 4.237 118.784 114.554 -0.012 0.000 2.616 4 T HA 0.071 4.581 4.350 0.267 0.000 0.327 4 T C -1.660 173.025 174.700 -0.025 0.000 1.049 4 T CA -0.498 61.593 62.100 -0.015 0.000 1.022 4 T CB 0.532 69.391 68.868 -0.017 0.000 1.009 4 T HN 0.541 nan 8.240 nan 0.000 0.535 5 P HA 0.144 nan 4.420 nan 0.000 0.235 5 P C 0.701 177.983 177.300 -0.029 0.000 1.177 5 P CA 0.652 63.736 63.100 -0.028 0.000 0.785 5 P CB 0.311 31.996 31.700 -0.024 0.000 0.885 6 E N -0.067 120.117 120.200 -0.027 0.000 2.452 6 E HA -0.001 4.509 4.350 0.267 0.000 0.197 6 E C 1.830 178.410 176.600 -0.035 0.000 1.022 6 E CA 0.376 56.761 56.400 -0.025 0.000 0.890 6 E CB -0.123 29.566 29.700 -0.019 0.000 0.918 6 E HN 0.245 nan 8.360 nan 0.000 0.496 7 E N 0.535 120.709 120.200 -0.043 0.000 2.028 7 E HA -0.137 4.373 4.350 0.267 0.000 0.190 7 E C 1.671 178.216 176.600 -0.091 0.000 0.984 7 E CA 1.103 57.465 56.400 -0.064 0.000 0.800 7 E CB -0.009 29.654 29.700 -0.062 0.000 0.758 7 E HN 0.203 nan 8.360 nan 0.000 0.448 8 K N 0.639 120.990 120.400 -0.082 0.000 2.283 8 K HA -0.035 4.445 4.320 0.267 0.000 0.202 8 K C 2.198 178.755 176.600 -0.071 0.000 1.048 8 K CA 1.077 57.307 56.287 -0.096 0.000 0.948 8 K CB -0.157 32.294 32.500 -0.081 0.000 0.742 8 K HN -0.089 nan 8.250 nan 0.000 0.458 9 S N 0.578 116.250 115.700 -0.047 0.000 2.414 9 S HA 0.057 4.687 4.470 0.267 0.000 0.227 9 S C 2.028 176.622 174.600 -0.011 0.000 1.022 9 S CA 0.664 58.849 58.200 -0.025 0.000 0.958 9 S CB -0.075 63.114 63.200 -0.019 0.000 0.797 9 S HN 0.454 nan 8.310 nan 0.000 0.493 10 A N 0.655 123.464 122.820 -0.019 0.000 1.903 10 A HA 0.154 4.634 4.320 0.267 0.000 0.213 10 A C 2.239 179.846 177.584 0.039 0.000 1.185 10 A CA 1.131 53.172 52.037 0.006 0.000 0.628 10 A CB -0.939 18.056 19.000 -0.009 0.000 0.830 10 A HN 0.378 nan 8.150 nan 0.000 0.446 11 V N -0.095 119.784 119.914 -0.059 0.000 2.282 11 V HA -0.270 4.010 4.120 0.267 0.000 0.249 11 V C 2.789 178.938 176.094 0.092 0.000 1.057 11 V CA 2.655 64.848 62.300 -0.178 0.000 1.032 11 V CB -1.109 30.436 31.823 -0.462 0.000 0.645 11 V HN 0.600 nan 8.190 nan 0.000 0.447 12 T N -0.039 114.536 114.554 0.036 0.000 2.684 12 T HA -0.197 4.313 4.350 0.267 0.000 0.267 12 T C 2.028 176.808 174.700 0.134 0.000 1.036 12 T CA 1.736 63.886 62.100 0.085 0.000 1.148 12 T CB -0.468 68.408 68.868 0.013 0.000 0.863 12 T HN 0.595 nan 8.240 nan 0.000 0.436 13 A N 0.868 123.739 122.820 0.085 0.000 1.892 13 A HA -0.080 4.400 4.320 0.267 0.000 0.218 13 A C 2.268 179.882 177.584 0.049 0.000 1.188 13 A CA 1.636 53.709 52.037 0.060 0.000 0.631 13 A CB -0.883 18.138 19.000 0.035 0.000 0.822 13 A HN 0.452 nan 8.150 nan 0.000 0.447 14 L N -1.537 119.722 121.223 0.060 0.000 2.044 14 L HA -0.099 4.401 4.340 0.267 0.000 0.205 14 L C 2.374 179.202 176.870 -0.070 0.000 1.075 14 L CA 1.649 56.422 54.840 -0.112 0.000 0.747 14 L CB -0.436 41.572 42.059 -0.085 0.000 0.903 14 L HN 0.681 nan 8.230 nan 0.000 0.435 15 W N 0.574 121.889 121.300 0.026 0.000 2.325 15 W HA -0.225 4.588 4.660 0.256 0.000 0.299 15 W C 1.929 178.474 176.519 0.043 0.000 1.215 15 W CA 1.591 58.985 57.345 0.081 0.000 1.244 15 W CB -0.439 29.117 29.460 0.160 0.000 1.140 15 W HN 0.408 nan 8.180 nan 0.000 0.523 16 G N 0.359 109.238 108.800 0.131 0.000 2.470 16 G HA2 -0.269 3.851 3.960 0.267 0.000 0.220 16 G HA3 -0.269 3.851 3.960 0.267 0.000 0.220 16 G C 1.476 176.364 174.900 -0.021 0.000 1.121 16 G CA 0.736 45.870 45.100 0.057 0.000 0.766 16 G HN 0.286 nan 8.290 nan 0.000 0.553 17 K N 0.007 120.377 120.400 -0.050 0.000 2.367 17 K HA 0.197 4.677 4.320 0.267 0.000 0.194 17 K C 0.764 177.395 176.600 0.051 0.000 1.027 17 K CA -0.154 56.154 56.287 0.034 0.000 1.075 17 K CB 0.917 33.500 32.500 0.139 0.000 0.845 17 K HN 0.296 nan 8.250 nan 0.000 0.529 18 V N 0.954 120.769 119.914 -0.166 0.000 2.583 18 V HA 0.216 4.496 4.120 0.267 0.000 0.287 18 V C -0.338 175.547 176.094 -0.347 0.000 1.051 18 V CA -0.868 61.236 62.300 -0.326 0.000 1.010 18 V CB 1.055 32.410 31.823 -0.779 0.000 0.988 18 V HN 0.092 nan 8.190 nan 0.000 0.478 19 N N 4.455 122.964 118.700 -0.319 0.000 2.602 19 N HA 0.210 5.109 4.740 0.267 0.000 0.238 19 N C 0.630 176.023 175.510 -0.196 0.000 1.084 19 N CA -0.035 52.894 53.050 -0.201 0.000 0.952 19 N CB 0.923 39.329 38.487 -0.136 0.000 1.244 19 N HN 0.571 nan 8.380 nan 0.000 0.512 20 V N 2.690 122.503 119.914 -0.168 0.000 2.380 20 V HA -0.278 4.002 4.120 0.267 0.000 0.251 20 V C 1.538 177.606 176.094 -0.043 0.000 1.063 20 V CA 1.880 64.124 62.300 -0.093 0.000 1.055 20 V CB -0.588 31.244 31.823 0.014 0.000 0.657 20 V HN 0.586 nan 8.190 nan 0.000 0.455 21 D N -0.305 120.073 120.400 -0.036 0.000 2.127 21 D HA -0.248 4.552 4.640 0.267 0.000 0.190 21 D C 2.228 178.513 176.300 -0.025 0.000 1.000 21 D CA 2.084 56.072 54.000 -0.019 0.000 0.839 21 D CB -0.123 40.666 40.800 -0.018 0.000 0.955 21 D HN 0.702 nan 8.370 nan 0.000 0.446 22 E N -0.221 119.955 120.200 -0.041 0.000 2.033 22 E HA -0.100 4.410 4.350 0.267 0.000 0.189 22 E C 2.089 178.663 176.600 -0.043 0.000 0.979 22 E CA 0.765 57.144 56.400 -0.036 0.000 0.802 22 E CB -0.032 29.649 29.700 -0.032 0.000 0.763 22 E HN 0.035 nan 8.360 nan 0.000 0.449 23 V N 1.129 120.992 119.914 -0.086 0.000 2.332 23 V HA -0.225 4.055 4.120 0.267 0.000 0.248 23 V C 2.429 178.484 176.094 -0.065 0.000 1.055 23 V CA 2.026 64.265 62.300 -0.102 0.000 1.038 23 V CB -1.042 30.651 31.823 -0.217 0.000 0.651 23 V HN 0.574 nan 8.190 nan 0.000 0.450 24 G N -0.088 108.683 108.800 -0.048 0.000 2.421 24 G HA2 -0.165 3.955 3.960 0.267 0.000 0.216 24 G HA3 -0.165 3.955 3.960 0.267 0.000 0.216 24 G C 1.621 176.510 174.900 -0.018 0.000 1.171 24 G CA 0.928 46.014 45.100 -0.023 0.000 0.775 24 G HN 0.596 nan 8.290 nan 0.000 0.543 25 G N 0.303 109.094 108.800 -0.015 0.000 2.422 25 G HA2 -0.101 4.019 3.960 0.267 0.000 0.218 25 G HA3 -0.101 4.019 3.960 0.267 0.000 0.218 25 G C 1.594 176.484 174.900 -0.017 0.000 1.140 25 G CA 1.230 46.325 45.100 -0.009 0.000 0.775 25 G HN 0.520 nan 8.290 nan 0.000 0.545 26 E N 0.459 120.645 120.200 -0.024 0.000 2.112 26 E HA 0.170 4.680 4.350 0.267 0.000 0.190 26 E C 2.661 179.239 176.600 -0.037 0.000 0.979 26 E CA 1.113 57.496 56.400 -0.029 0.000 0.814 26 E CB -0.276 29.413 29.700 -0.017 0.000 0.762 26 E HN 0.272 nan 8.360 nan 0.000 0.460 27 A N 0.553 123.352 122.820 -0.035 0.000 1.855 27 A HA -0.114 4.366 4.320 0.267 0.000 0.215 27 A C 2.144 179.718 177.584 -0.016 0.000 1.191 27 A CA 1.389 53.406 52.037 -0.033 0.000 0.613 27 A CB -0.837 18.135 19.000 -0.047 0.000 0.829 27 A HN 0.377 nan 8.150 nan 0.000 0.442 28 L N 0.185 121.400 121.223 -0.013 0.000 2.083 28 L HA -0.007 4.492 4.340 0.267 0.000 0.209 28 L C 2.363 179.212 176.870 -0.034 0.000 1.083 28 L CA 2.236 57.071 54.840 -0.009 0.000 0.752 28 L CB -0.987 41.073 42.059 0.001 0.000 0.899 28 L HN 0.315 nan 8.230 nan 0.000 0.433 29 G N -0.975 107.805 108.800 -0.033 0.000 2.402 29 G HA2 -0.235 3.884 3.960 0.267 0.000 0.216 29 G HA3 -0.235 3.884 3.960 0.267 0.000 0.216 29 G C 1.762 176.633 174.900 -0.048 0.000 1.162 29 G CA 0.618 45.693 45.100 -0.041 0.000 0.777 29 G HN 0.369 nan 8.290 nan 0.000 0.539 30 R N -0.643 119.828 120.500 -0.048 0.000 2.115 30 R HA 0.039 4.538 4.340 0.267 0.000 0.230 30 R C 2.428 178.703 176.300 -0.041 0.000 1.111 30 R CA 0.809 56.872 56.100 -0.062 0.000 0.976 30 R CB -0.400 29.859 30.300 -0.068 0.000 0.870 30 R HN 0.366 nan 8.270 nan 0.000 0.445 31 L N 0.745 121.973 121.223 0.008 0.000 1.994 31 L HA -0.163 4.337 4.340 0.267 0.000 0.208 31 L C 1.782 178.662 176.870 0.016 0.000 1.071 31 L CA 1.740 56.627 54.840 0.078 0.000 0.745 31 L CB -0.432 41.672 42.059 0.077 0.000 0.892 31 L HN 0.060 nan 8.230 nan 0.000 0.431 32 L N -1.262 119.945 121.223 -0.027 0.000 2.141 32 L HA -0.118 4.382 4.340 0.267 0.000 0.209 32 L C 2.393 179.210 176.870 -0.088 0.000 1.094 32 L CA 1.188 56.000 54.840 -0.047 0.000 0.763 32 L CB -0.927 41.104 42.059 -0.045 0.000 0.908 32 L HN 0.129 nan 8.230 nan 0.000 0.437 33 V N -1.852 118.001 119.914 -0.102 0.000 2.379 33 V HA -0.137 4.143 4.120 0.267 0.000 0.243 33 V C 2.303 178.271 176.094 -0.211 0.000 1.035 33 V CA 1.061 63.286 62.300 -0.125 0.000 1.035 33 V CB -0.071 31.689 31.823 -0.105 0.000 0.673 33 V HN 0.184 nan 8.190 nan 0.000 0.457 34 V N -1.386 118.343 119.914 -0.309 0.000 2.453 34 V HA -0.119 4.161 4.120 0.267 0.000 0.247 34 V C 0.760 176.296 176.094 -0.930 0.000 1.048 34 V CA 1.384 63.316 62.300 -0.613 0.000 1.049 34 V CB -0.600 30.790 31.823 -0.721 0.000 0.672 34 V HN 0.624 nan 8.190 nan 0.000 0.457 35 Y N 0.184 120.205 120.300 -0.465 0.000 2.662 35 Y HA 0.388 4.877 4.550 -0.103 0.000 0.358 35 Y C -1.729 173.569 175.900 -1.002 0.000 1.041 35 Y CA -2.643 54.767 58.100 -1.149 0.000 1.184 35 Y CB 0.544 38.279 38.460 -1.209 0.000 1.114 35 Y HN 0.109 nan 8.280 nan 0.000 0.650 36 P HA -0.195 nan 4.420 nan 0.000 0.223 36 P C 0.990 178.267 177.300 -0.038 0.000 1.144 36 P CA 1.521 64.534 63.100 -0.146 0.000 0.783 36 P CB -0.057 31.634 31.700 -0.015 0.000 0.771 37 W N 0.930 122.288 121.300 0.097 0.000 2.465 37 W HA -0.054 4.870 4.660 0.440 0.000 0.268 37 W C 1.717 178.266 176.519 0.050 0.000 1.242 37 W CA 1.418 58.790 57.345 0.045 0.000 1.248 37 W CB -2.375 27.107 29.460 0.037 0.000 1.118 37 W HN -0.059 nan 8.180 nan 0.000 0.587 38 T N -1.536 112.925 114.554 -0.155 0.000 3.007 38 T HA -0.163 4.347 4.350 0.267 0.000 0.270 38 T C 1.532 176.383 174.700 0.252 0.000 1.107 38 T CA 1.439 63.611 62.100 0.120 0.000 1.118 38 T CB -0.552 68.348 68.868 0.053 0.000 0.889 38 T HN 0.450 nan 8.240 nan 0.000 0.506 39 Q N 1.159 121.035 119.800 0.126 0.000 2.291 39 Q HA -0.111 4.389 4.340 0.267 0.000 0.206 39 Q C 2.568 178.608 176.000 0.067 0.000 0.976 39 Q CA 1.187 57.096 55.803 0.177 0.000 0.875 39 Q CB -0.385 28.407 28.738 0.089 0.000 0.927 39 Q HN 0.758 nan 8.270 nan 0.000 0.450 40 R N 0.386 120.812 120.500 -0.124 0.000 2.140 40 R HA -0.208 4.291 4.340 0.267 0.000 0.250 40 R C 1.193 177.226 176.300 -0.446 0.000 1.150 40 R CA 1.974 57.860 56.100 -0.356 0.000 0.966 40 R CB -0.889 29.053 30.300 -0.597 0.000 0.869 40 R HN 0.229 nan 8.270 nan 0.000 0.445 41 F N -0.131 119.686 119.950 -0.222 0.000 2.802 41 F HA 0.200 4.869 4.527 0.236 0.000 0.300 41 F C 0.340 175.568 175.800 -0.953 0.000 1.168 41 F CA 0.132 57.771 58.000 -0.601 0.000 1.433 41 F CB 0.156 38.663 39.000 -0.821 0.000 1.115 41 F HN -0.103 nan 8.300 nan 0.000 0.582 42 F N -0.538 119.327 119.950 -0.143 0.000 2.623 42 F HA 0.273 4.947 4.527 0.245 0.000 0.361 42 F C 1.088 176.797 175.800 -0.152 0.000 1.469 42 F CA -0.918 56.849 58.000 -0.388 0.000 1.126 42 F CB -0.334 38.247 39.000 -0.699 0.000 1.221 42 F HN -0.064 nan 8.300 nan 0.000 0.536 43 E N 0.025 120.249 120.200 0.041 0.000 2.268 43 E HA -0.121 4.389 4.350 0.267 0.000 0.195 43 E C 1.812 178.489 176.600 0.128 0.000 0.995 43 E CA 1.368 57.812 56.400 0.072 0.000 0.836 43 E CB 0.122 29.836 29.700 0.024 0.000 0.763 43 E HN 0.410 nan 8.360 nan 0.000 0.491 44 S N -0.363 115.446 115.700 0.181 0.000 2.605 44 S HA 0.069 4.699 4.470 0.267 0.000 0.217 44 S C 0.939 175.783 174.600 0.406 0.000 0.958 44 S CA -0.231 58.113 58.200 0.240 0.000 0.919 44 S CB 0.004 63.337 63.200 0.222 0.000 0.780 44 S HN 0.051 nan 8.310 nan 0.000 0.507 45 F N 2.574 122.588 119.950 0.105 0.000 2.693 45 F HA 0.452 5.142 4.527 0.271 0.000 0.303 45 F C 1.863 177.695 175.800 0.053 0.000 1.097 45 F CA -0.679 57.371 58.000 0.084 0.000 1.330 45 F CB -0.269 38.789 39.000 0.097 0.000 1.067 45 F HN 0.431 nan 8.300 nan 0.000 0.565 46 G N 0.380 109.314 108.800 0.223 0.000 2.523 46 G HA2 -0.322 3.797 3.960 0.267 0.000 0.271 46 G HA3 -0.322 3.797 3.960 0.267 0.000 0.271 46 G C -0.350 174.615 174.900 0.109 0.000 1.146 46 G CA 0.016 45.192 45.100 0.128 0.000 0.961 46 G HN 0.253 nan 8.290 nan 0.000 0.549 47 D N 1.384 121.830 120.400 0.078 0.000 2.348 47 D HA 0.530 5.330 4.640 0.267 0.000 0.253 47 D C 0.789 177.126 176.300 0.061 0.000 1.161 47 D CA 0.209 54.243 54.000 0.057 0.000 0.876 47 D CB 0.258 41.080 40.800 0.036 0.000 1.160 47 D HN 0.628 nan 8.370 nan 0.000 0.459 48 L N 2.659 123.914 121.223 0.053 0.000 3.293 48 L HA 0.112 4.612 4.340 0.267 0.000 0.345 48 L C 1.263 178.149 176.870 0.026 0.000 1.311 48 L CA -0.289 54.577 54.840 0.042 0.000 0.846 48 L CB 0.195 42.289 42.059 0.059 0.000 1.293 48 L HN 0.312 nan 8.230 nan 0.000 0.601 49 S N -2.216 113.498 115.700 0.022 0.000 2.470 49 S HA 0.164 4.794 4.470 0.267 0.000 0.225 49 S C 0.784 175.388 174.600 0.006 0.000 1.006 49 S CA 0.412 58.621 58.200 0.015 0.000 0.934 49 S CB 0.081 63.291 63.200 0.016 0.000 0.778 49 S HN 0.338 nan 8.310 nan 0.000 0.517 50 T N 1.716 116.271 114.554 0.002 0.000 2.883 50 T HA 0.464 4.974 4.350 0.267 0.000 0.301 50 T C -2.554 172.137 174.700 -0.014 0.000 1.158 50 T CA -1.391 60.705 62.100 -0.007 0.000 1.007 50 T CB 1.809 70.674 68.868 -0.007 0.000 1.186 50 T HN -0.278 nan 8.240 nan 0.000 0.499 51 P HA -0.166 nan 4.420 nan 0.000 0.216 51 P C 1.025 178.309 177.300 -0.028 0.000 1.157 51 P CA 1.334 64.414 63.100 -0.034 0.000 0.880 51 P CB 0.133 31.808 31.700 -0.042 0.000 0.791 52 D N -0.877 119.510 120.400 -0.022 0.000 2.144 52 D HA -0.086 4.714 4.640 0.267 0.000 0.200 52 D C 1.959 178.252 176.300 -0.012 0.000 0.978 52 D CA 1.381 55.370 54.000 -0.018 0.000 0.833 52 D CB -0.500 40.290 40.800 -0.016 0.000 0.961 52 D HN 0.113 nan 8.370 nan 0.000 0.470 53 A N 1.000 123.817 122.820 -0.006 0.000 1.933 53 A HA -0.108 4.372 4.320 0.267 0.000 0.218 53 A C 2.535 180.124 177.584 0.008 0.000 1.175 53 A CA 1.088 53.127 52.037 0.003 0.000 0.628 53 A CB -0.536 18.470 19.000 0.009 0.000 0.814 53 A HN 0.129 nan 8.150 nan 0.000 0.444 54 V N -0.303 119.611 119.914 0.001 0.000 2.331 54 V HA -0.181 4.099 4.120 0.267 0.000 0.242 54 V C 2.611 178.701 176.094 -0.006 0.000 1.034 54 V CA 1.719 64.020 62.300 0.001 0.000 1.027 54 V CB -0.618 31.198 31.823 -0.013 0.000 0.667 54 V HN 0.466 nan 8.190 nan 0.000 0.457 55 M N 0.804 120.393 119.600 -0.018 0.000 2.175 55 M HA -0.019 4.621 4.480 0.267 0.000 0.264 55 M C 2.157 178.446 176.300 -0.018 0.000 1.063 55 M CA 1.965 57.251 55.300 -0.023 0.000 1.119 55 M CB -1.666 30.915 32.600 -0.032 0.000 1.377 55 M HN 0.442 nan 8.290 nan 0.000 0.415 56 G N 0.001 108.792 108.800 -0.015 0.000 2.777 56 G HA2 -0.096 4.024 3.960 0.267 0.000 0.211 56 G HA3 -0.096 4.024 3.960 0.267 0.000 0.211 56 G C 0.724 175.615 174.900 -0.014 0.000 1.149 56 G CA -0.235 44.856 45.100 -0.015 0.000 0.785 56 G HN 0.395 nan 8.290 nan 0.000 0.536 57 N N 1.469 120.164 118.700 -0.008 0.000 2.374 57 N HA 0.037 4.936 4.740 0.267 0.000 0.269 57 N C -1.431 174.058 175.510 -0.035 0.000 1.310 57 N CA -1.129 51.914 53.050 -0.010 0.000 0.877 57 N CB 1.793 40.292 38.487 0.021 0.000 1.096 57 N HN -0.022 nan 8.380 nan 0.000 0.484 58 P HA -0.077 nan 4.420 nan 0.000 0.221 58 P C 0.848 178.076 177.300 -0.119 0.000 1.150 58 P CA 1.266 64.326 63.100 -0.067 0.000 0.800 58 P CB 0.382 32.047 31.700 -0.058 0.000 0.787 59 K N -0.552 119.723 120.400 -0.208 0.000 2.062 59 K HA -0.022 4.458 4.320 0.267 0.000 0.205 59 K C 1.980 178.331 176.600 -0.415 0.000 1.051 59 K CA 0.991 56.991 56.287 -0.477 0.000 0.941 59 K CB -0.790 31.209 32.500 -0.835 0.000 0.719 59 K HN 0.004 nan 8.250 nan 0.000 0.440 60 V N 2.174 122.009 119.914 -0.132 0.000 2.343 60 V HA -0.246 4.034 4.120 0.267 0.000 0.247 60 V C 2.180 178.307 176.094 0.054 0.000 1.051 60 V CA 1.670 64.027 62.300 0.095 0.000 1.036 60 V CB -0.343 31.526 31.823 0.076 0.000 0.654 60 V HN 0.292 nan 8.190 nan 0.000 0.451 61 K N -0.092 120.304 120.400 -0.006 0.000 2.057 61 K HA -0.163 4.317 4.320 0.267 0.000 0.207 61 K C 2.284 178.888 176.600 0.006 0.000 1.049 61 K CA 1.563 57.847 56.287 -0.005 0.000 0.931 61 K CB -0.369 32.119 32.500 -0.021 0.000 0.714 61 K HN 0.490 nan 8.250 nan 0.000 0.440 62 A N 0.734 123.549 122.820 -0.009 0.000 1.873 62 A HA -0.201 4.279 4.320 0.267 0.000 0.215 62 A C 1.966 179.600 177.584 0.083 0.000 1.186 62 A CA 1.686 53.728 52.037 0.009 0.000 0.616 62 A CB -0.768 18.208 19.000 -0.039 0.000 0.823 62 A HN 0.335 nan 8.150 nan 0.000 0.442 63 H N -0.208 118.880 119.070 0.030 0.000 2.290 63 H HA -0.054 4.655 4.556 0.254 0.000 0.298 63 H C 2.245 177.653 175.328 0.134 0.000 1.087 63 H CA 1.999 58.148 56.048 0.168 0.000 1.291 63 H CB -0.772 29.236 29.762 0.410 0.000 1.369 63 H HN 0.345 nan 8.280 nan 0.000 0.492 64 G N 0.457 109.303 108.800 0.076 0.000 2.547 64 G HA2 -0.369 3.751 3.960 0.267 0.000 0.221 64 G HA3 -0.369 3.751 3.960 0.267 0.000 0.221 64 G C 1.687 176.578 174.900 -0.015 0.000 1.140 64 G CA 1.316 46.416 45.100 -0.001 0.000 0.760 64 G HN 0.430 nan 8.290 nan 0.000 0.583 65 K N 0.768 121.172 120.400 0.007 0.000 2.097 65 K HA -0.070 4.410 4.320 0.267 0.000 0.206 65 K C 2.644 179.265 176.600 0.035 0.000 1.049 65 K CA 1.458 57.760 56.287 0.024 0.000 0.933 65 K CB -0.084 32.433 32.500 0.028 0.000 0.717 65 K HN 0.452 nan 8.250 nan 0.000 0.442 66 K N 0.598 121.004 120.400 0.009 0.000 2.062 66 K HA -0.041 4.438 4.320 0.267 0.000 0.205 66 K C 2.038 178.656 176.600 0.030 0.000 1.051 66 K CA 1.153 57.458 56.287 0.029 0.000 0.941 66 K CB -0.549 31.976 32.500 0.042 0.000 0.719 66 K HN -0.094 nan 8.250 nan 0.000 0.440 67 V N 2.623 122.500 119.914 -0.060 0.000 2.252 67 V HA -0.250 4.030 4.120 0.267 0.000 0.249 67 V C 2.450 178.631 176.094 0.144 0.000 1.056 67 V CA 1.510 63.816 62.300 0.009 0.000 1.022 67 V CB -0.586 31.199 31.823 -0.063 0.000 0.641 67 V HN 0.315 nan 8.190 nan 0.000 0.445 68 L N 0.818 122.119 121.223 0.131 0.000 2.265 68 L HA -0.077 4.423 4.340 0.267 0.000 0.215 68 L C 2.309 179.381 176.870 0.337 0.000 1.117 68 L CA 2.193 57.176 54.840 0.239 0.000 0.782 68 L CB -1.681 40.471 42.059 0.155 0.000 0.914 68 L HN 0.422 nan 8.230 nan 0.000 0.441 69 G N -0.880 108.058 108.800 0.231 0.000 2.414 69 G HA2 -0.211 3.909 3.960 0.267 0.000 0.215 69 G HA3 -0.211 3.909 3.960 0.267 0.000 0.215 69 G C 1.685 176.717 174.900 0.219 0.000 1.188 69 G CA 0.820 46.044 45.100 0.208 0.000 0.783 69 G HN 0.507 nan 8.290 nan 0.000 0.537 70 A N 0.179 123.131 122.820 0.220 0.000 1.940 70 A HA 0.015 4.495 4.320 0.267 0.000 0.219 70 A C 2.200 179.988 177.584 0.341 0.000 1.176 70 A CA 1.651 53.836 52.037 0.247 0.000 0.631 70 A CB -0.571 18.598 19.000 0.281 0.000 0.814 70 A HN 0.380 nan 8.150 nan 0.000 0.446 71 F N 0.414 120.485 119.950 0.202 0.000 2.146 71 F HA -0.107 4.584 4.527 0.273 0.000 0.298 71 F C 2.752 178.559 175.800 0.012 0.000 1.096 71 F CA 1.634 59.721 58.000 0.144 0.000 1.275 71 F CB -0.372 38.673 39.000 0.075 0.000 1.008 71 F HN 0.224 nan 8.300 nan 0.000 0.480 72 S N -0.113 115.782 115.700 0.324 0.000 2.359 72 S HA -0.269 4.361 4.470 0.267 0.000 0.224 72 S C 2.147 176.741 174.600 -0.010 0.000 1.035 72 S CA 1.712 60.013 58.200 0.168 0.000 1.018 72 S CB -0.827 62.605 63.200 0.388 0.000 0.876 72 S HN 0.718 nan 8.310 nan 0.000 0.448 73 D N 0.106 120.527 120.400 0.035 0.000 2.117 73 D HA -0.087 4.713 4.640 0.267 0.000 0.197 73 D C 2.053 178.304 176.300 -0.082 0.000 0.987 73 D CA 1.436 55.428 54.000 -0.013 0.000 0.829 73 D CB -0.805 40.007 40.800 0.021 0.000 0.961 73 D HN 0.491 nan 8.370 nan 0.000 0.460 74 G N 1.106 109.817 108.800 -0.148 0.000 2.450 74 G HA2 -0.180 3.939 3.960 0.267 0.000 0.220 74 G HA3 -0.180 3.939 3.960 0.267 0.000 0.220 74 G C 2.000 176.767 174.900 -0.221 0.000 1.130 74 G CA 0.289 45.258 45.100 -0.219 0.000 0.760 74 G HN 0.344 nan 8.290 nan 0.000 0.557 75 L N 0.411 121.444 121.223 -0.316 0.000 2.376 75 L HA 0.067 4.567 4.340 0.267 0.000 0.219 75 L C 3.010 179.689 176.870 -0.318 0.000 1.133 75 L CA 0.567 55.191 54.840 -0.360 0.000 0.816 75 L CB -0.060 41.704 42.059 -0.491 0.000 0.933 75 L HN 0.327 nan 8.230 nan 0.000 0.449 76 A N -1.825 120.751 122.820 -0.405 0.000 2.178 76 A HA -0.008 4.472 4.320 0.267 0.000 0.211 76 A C 0.773 177.842 177.584 -0.859 0.000 1.157 76 A CA 0.389 52.064 52.037 -0.604 0.000 0.780 76 A CB -0.138 18.437 19.000 -0.709 0.000 0.828 76 A HN 0.444 nan 8.150 nan 0.000 0.476 77 H N -0.584 118.396 119.070 -0.150 0.000 2.616 77 H HA 0.223 4.938 4.556 0.265 0.000 0.229 77 H C 0.131 175.376 175.328 -0.139 0.000 1.418 77 H CA -0.607 55.356 56.048 -0.142 0.000 1.248 77 H CB 0.277 29.937 29.762 -0.170 0.000 1.822 77 H HN 0.151 nan 8.280 nan 0.000 0.522 78 L N 1.690 122.866 121.223 -0.079 0.000 2.187 78 L HA -0.155 4.345 4.340 0.267 0.000 0.213 78 L C 1.680 178.526 176.870 -0.041 0.000 1.100 78 L CA 1.809 56.600 54.840 -0.083 0.000 0.765 78 L CB -0.572 41.420 42.059 -0.111 0.000 0.904 78 L HN 0.505 nan 8.230 nan 0.000 0.437 79 D N -2.508 117.882 120.400 -0.016 0.000 2.347 79 D HA -0.117 4.682 4.640 0.267 0.000 0.215 79 D C 1.138 177.435 176.300 -0.004 0.000 0.976 79 D CA 0.428 54.430 54.000 0.004 0.000 0.884 79 D CB -0.348 40.454 40.800 0.004 0.000 0.915 79 D HN 0.371 nan 8.370 nan 0.000 0.526 80 N N 0.236 118.929 118.700 -0.012 0.000 2.636 80 N HA 0.092 4.992 4.740 0.267 0.000 0.287 80 N C 0.519 175.988 175.510 -0.068 0.000 1.817 80 N CA -0.110 52.914 53.050 -0.043 0.000 0.842 80 N CB 0.301 38.755 38.487 -0.055 0.000 1.353 80 N HN 0.003 nan 8.380 nan 0.000 0.500 81 L N 0.697 121.896 121.223 -0.040 0.000 2.042 81 L HA -0.167 4.333 4.340 0.267 0.000 0.210 81 L C 2.377 179.272 176.870 0.043 0.000 1.076 81 L CA 1.305 56.155 54.840 0.017 0.000 0.749 81 L CB -0.226 41.877 42.059 0.073 0.000 0.893 81 L HN 0.271 nan 8.230 nan 0.000 0.432 82 K N 0.026 120.417 120.400 -0.015 0.000 2.063 82 K HA -0.134 4.346 4.320 0.267 0.000 0.208 82 K C 2.163 178.759 176.600 -0.006 0.000 1.048 82 K CA 1.483 57.756 56.287 -0.023 0.000 0.928 82 K CB -0.579 31.813 32.500 -0.181 0.000 0.713 82 K HN 0.432 nan 8.250 nan 0.000 0.442 83 G N 1.080 109.842 108.800 -0.064 0.000 2.404 83 G HA2 -0.234 3.886 3.960 0.267 0.000 0.215 83 G HA3 -0.234 3.886 3.960 0.267 0.000 0.215 83 G C 1.502 176.313 174.900 -0.147 0.000 1.174 83 G CA 1.277 46.327 45.100 -0.085 0.000 0.780 83 G HN 0.204 nan 8.290 nan 0.000 0.537 84 T N 1.377 115.775 114.554 -0.261 0.000 2.570 84 T HA -0.175 4.335 4.350 0.267 0.000 0.266 84 T C 1.842 176.254 174.700 -0.480 0.000 1.071 84 T CA 1.511 63.324 62.100 -0.478 0.000 1.172 84 T CB -0.402 68.032 68.868 -0.723 0.000 0.864 84 T HN 0.210 nan 8.240 nan 0.000 0.421 85 F N 1.136 121.046 119.950 -0.066 0.000 2.797 85 F HA 0.475 5.169 4.527 0.278 0.000 0.302 85 F C 2.178 177.977 175.800 -0.002 0.000 1.130 85 F CA -0.525 57.445 58.000 -0.050 0.000 1.387 85 F CB -0.903 38.039 39.000 -0.097 0.000 1.107 85 F HN 0.128 nan 8.300 nan 0.000 0.577 86 A N 0.504 123.399 122.820 0.125 0.000 1.892 86 A HA -0.271 4.209 4.320 0.267 0.000 0.218 86 A C 2.406 180.053 177.584 0.106 0.000 1.188 86 A CA 2.683 54.795 52.037 0.125 0.000 0.631 86 A CB -1.356 17.689 19.000 0.074 0.000 0.822 86 A HN 0.411 nan 8.150 nan 0.000 0.447 87 T N -1.576 113.020 114.554 0.071 0.000 2.821 87 T HA -0.003 4.507 4.350 0.267 0.000 0.267 87 T C 1.797 176.562 174.700 0.108 0.000 1.046 87 T CA 1.332 63.471 62.100 0.064 0.000 1.139 87 T CB -0.450 68.436 68.868 0.030 0.000 0.871 87 T HN 0.290 nan 8.240 nan 0.000 0.454 88 L N 1.043 122.367 121.223 0.168 0.000 2.156 88 L HA 0.006 4.505 4.340 0.267 0.000 0.208 88 L C 3.138 180.203 176.870 0.326 0.000 1.095 88 L CA 1.011 56.010 54.840 0.264 0.000 0.770 88 L CB -0.534 41.713 42.059 0.314 0.000 0.914 88 L HN 0.370 nan 8.230 nan 0.000 0.439 89 S N 0.083 115.922 115.700 0.231 0.000 2.355 89 S HA -0.202 4.428 4.470 0.267 0.000 0.222 89 S C 1.790 176.481 174.600 0.152 0.000 1.031 89 S CA 1.477 59.830 58.200 0.255 0.000 0.993 89 S CB -0.063 63.295 63.200 0.265 0.000 0.859 89 S HN 0.452 nan 8.310 nan 0.000 0.453 90 E N 0.537 120.789 120.200 0.087 0.000 2.058 90 E HA -0.172 4.338 4.350 0.267 0.000 0.194 90 E C 2.137 178.710 176.600 -0.044 0.000 0.997 90 E CA 1.365 57.767 56.400 0.003 0.000 0.801 90 E CB -0.390 29.320 29.700 0.015 0.000 0.746 90 E HN 0.421 nan 8.360 nan 0.000 0.450 91 L N 0.914 122.139 121.223 0.003 0.000 1.990 91 L HA -0.234 4.266 4.340 0.267 0.000 0.213 91 L C 2.124 178.909 176.870 -0.142 0.000 1.072 91 L CA 2.086 56.885 54.840 -0.069 0.000 0.755 91 L CB -0.483 41.541 42.059 -0.059 0.000 0.889 91 L HN 0.105 nan 8.230 nan 0.000 0.432 92 H N -2.098 116.952 119.070 -0.033 0.000 2.387 92 H HA -0.203 4.512 4.556 0.265 0.000 0.299 92 H C 2.359 177.597 175.328 -0.150 0.000 1.099 92 H CA 1.928 57.995 56.048 0.031 0.000 1.315 92 H CB -0.519 29.449 29.762 0.344 0.000 1.380 92 H HN 0.594 nan 8.280 nan 0.000 0.513 93 C N 0.389 119.444 119.300 -0.409 0.000 2.675 93 C HA -0.090 4.530 4.460 0.267 0.000 0.285 93 C C 2.269 177.040 174.990 -0.366 0.000 1.282 93 C CA 1.018 59.555 59.018 -0.801 0.000 1.708 93 C CB -0.500 26.470 27.740 -1.283 0.000 2.134 93 C HN 0.544 nan 8.230 nan 0.000 0.494 94 D N -0.006 120.229 120.400 -0.275 0.000 2.264 94 D HA -0.049 4.751 4.640 0.267 0.000 0.208 94 D C 2.157 178.293 176.300 -0.273 0.000 0.966 94 D CA 0.972 54.879 54.000 -0.155 0.000 0.864 94 D CB -0.254 40.532 40.800 -0.023 0.000 0.933 94 D HN 0.521 nan 8.370 nan 0.000 0.499 95 K N -0.131 120.056 120.400 -0.354 0.000 2.380 95 K HA 0.214 4.694 4.320 0.267 0.000 0.200 95 K C 1.994 178.268 176.600 -0.543 0.000 1.201 95 K CA -0.026 56.033 56.287 -0.381 0.000 0.916 95 K CB 0.524 32.903 32.500 -0.201 0.000 1.187 95 K HN 0.105 nan 8.250 nan 0.000 0.498 96 L N 0.577 121.543 121.223 -0.429 0.000 2.375 96 L HA 0.037 4.537 4.340 0.267 0.000 0.215 96 L C -0.205 176.573 176.870 -0.153 0.000 1.108 96 L CA 0.307 54.976 54.840 -0.284 0.000 0.830 96 L CB -0.318 41.584 42.059 -0.262 0.000 0.959 96 L HN 0.312 nan 8.230 nan 0.000 0.457 97 H N -0.769 118.315 119.070 0.024 0.000 2.692 97 H HA -0.106 4.608 4.556 0.264 0.000 0.316 97 H C -0.351 175.086 175.328 0.182 0.000 1.176 97 H CA 0.151 56.255 56.048 0.093 0.000 1.142 97 H CB -2.187 27.637 29.762 0.103 0.000 1.475 97 H HN 0.049 nan 8.280 nan 0.000 0.423 98 V N 1.509 121.514 119.914 0.152 0.000 2.383 98 V HA 0.064 4.344 4.120 0.267 0.000 0.275 98 V C 0.920 177.008 176.094 -0.010 0.000 1.036 98 V CA -0.647 61.564 62.300 -0.148 0.000 0.889 98 V CB 1.871 33.478 31.823 -0.359 0.000 0.985 98 V HN 0.326 nan 8.190 nan 0.000 0.459 99 D N 7.380 127.773 120.400 -0.011 0.000 2.417 99 D HA 0.126 4.926 4.640 0.267 0.000 0.250 99 D C -1.571 174.396 176.300 -0.555 0.000 1.166 99 D CA -1.760 52.151 54.000 -0.149 0.000 0.881 99 D CB 1.799 42.601 40.800 0.003 0.000 1.164 99 D HN 0.216 nan 8.370 nan 0.000 0.467 100 P HA -0.142 nan 4.420 nan 0.000 0.223 100 P C 0.891 177.748 177.300 -0.739 0.000 1.144 100 P CA 0.747 63.135 63.100 -1.186 0.000 0.783 100 P CB 0.264 31.485 31.700 -0.798 0.000 0.771 101 E N 0.248 120.195 120.200 -0.421 0.000 2.209 101 E HA -0.187 4.322 4.350 0.267 0.000 0.196 101 E C 1.475 177.957 176.600 -0.196 0.000 0.993 101 E CA 1.378 57.646 56.400 -0.219 0.000 0.819 101 E CB -1.165 28.469 29.700 -0.111 0.000 0.745 101 E HN 0.289 nan 8.360 nan 0.000 0.477 102 N N -1.071 117.456 118.700 -0.289 0.000 2.289 102 N HA -0.117 4.783 4.740 0.267 0.000 0.184 102 N C 1.060 176.543 175.510 -0.044 0.000 1.016 102 N CA 1.005 53.960 53.050 -0.157 0.000 0.872 102 N CB -0.145 38.247 38.487 -0.158 0.000 0.973 102 N HN 0.141 nan 8.380 nan 0.000 0.433 103 F N 1.169 121.065 119.950 -0.091 0.000 2.186 103 F HA -0.002 4.675 4.527 0.249 0.000 0.299 103 F C 2.097 177.857 175.800 -0.068 0.000 1.090 103 F CA 0.766 58.705 58.000 -0.102 0.000 1.307 103 F CB -0.587 38.319 39.000 -0.157 0.000 1.019 103 F HN 0.021 nan 8.300 nan 0.000 0.489 104 R N 0.229 120.775 120.500 0.078 0.000 2.075 104 R HA -0.010 4.490 4.340 0.267 0.000 0.226 104 R C 2.259 178.557 176.300 -0.004 0.000 1.114 104 R CA 0.925 57.045 56.100 0.034 0.000 0.972 104 R CB -0.914 29.386 30.300 -0.000 0.000 0.869 104 R HN 0.314 nan 8.270 nan 0.000 0.437 105 L N 0.912 122.091 121.223 -0.073 0.000 2.012 105 L HA -0.198 4.302 4.340 0.267 0.000 0.210 105 L C 2.516 179.354 176.870 -0.054 0.000 1.073 105 L CA 0.935 55.662 54.840 -0.188 0.000 0.748 105 L CB -0.497 41.318 42.059 -0.406 0.000 0.891 105 L HN 0.152 nan 8.230 nan 0.000 0.431 106 L N 0.264 121.495 121.223 0.014 0.000 2.131 106 L HA -0.084 4.416 4.340 0.267 0.000 0.210 106 L C 2.271 179.176 176.870 0.058 0.000 1.092 106 L CA 2.042 56.916 54.840 0.057 0.000 0.759 106 L CB -0.970 41.147 42.059 0.096 0.000 0.903 106 L HN 0.134 nan 8.230 nan 0.000 0.435 107 G N -1.022 107.826 108.800 0.080 0.000 2.403 107 G HA2 -0.248 3.872 3.960 0.267 0.000 0.216 107 G HA3 -0.248 3.872 3.960 0.267 0.000 0.216 107 G C 1.425 176.387 174.900 0.103 0.000 1.154 107 G CA 0.627 45.793 45.100 0.110 0.000 0.784 107 G HN 0.427 nan 8.290 nan 0.000 0.538 108 N N 0.433 119.186 118.700 0.088 0.000 2.171 108 N HA -0.077 4.823 4.740 0.267 0.000 0.184 108 N C 2.349 177.913 175.510 0.089 0.000 1.021 108 N CA 0.903 54.012 53.050 0.099 0.000 0.854 108 N CB -0.530 38.014 38.487 0.096 0.000 0.994 108 N HN 0.148 nan 8.380 nan 0.000 0.426 109 V N 1.538 121.504 119.914 0.087 0.000 2.407 109 V HA -0.173 4.107 4.120 0.267 0.000 0.248 109 V C 2.346 178.448 176.094 0.013 0.000 1.055 109 V CA 1.002 63.344 62.300 0.069 0.000 1.049 109 V CB -0.485 31.393 31.823 0.093 0.000 0.662 109 V HN 0.198 nan 8.190 nan 0.000 0.455 110 L N -0.201 121.024 121.223 0.004 0.000 2.083 110 L HA -0.102 4.398 4.340 0.267 0.000 0.209 110 L C 2.308 179.149 176.870 -0.048 0.000 1.083 110 L CA 1.804 56.620 54.840 -0.042 0.000 0.752 110 L CB -0.451 41.555 42.059 -0.089 0.000 0.899 110 L HN 0.121 nan 8.230 nan 0.000 0.433 111 V N -1.356 118.568 119.914 0.017 0.000 2.358 111 V HA -0.311 3.969 4.120 0.267 0.000 0.246 111 V C 2.570 178.591 176.094 -0.121 0.000 1.047 111 V CA 1.778 64.093 62.300 0.026 0.000 1.035 111 V CB -0.557 31.382 31.823 0.194 0.000 0.658 111 V HN 0.631 nan 8.190 nan 0.000 0.452 112 C N -0.852 118.420 119.300 -0.046 0.000 2.440 112 C HA -0.080 4.540 4.460 0.267 0.000 0.278 112 C C 2.694 177.624 174.990 -0.100 0.000 1.295 112 C CA 0.634 59.618 59.018 -0.057 0.000 1.738 112 C CB -0.774 26.956 27.740 -0.017 0.000 1.987 112 C HN 0.431 nan 8.230 nan 0.000 0.492 113 V N 1.258 121.114 119.914 -0.097 0.000 2.223 113 V HA -0.233 4.047 4.120 0.267 0.000 0.244 113 V C 2.382 178.412 176.094 -0.106 0.000 1.045 113 V CA 2.084 64.346 62.300 -0.063 0.000 1.000 113 V CB -0.813 30.975 31.823 -0.059 0.000 0.635 113 V HN 0.516 nan 8.190 nan 0.000 0.445 114 L N 0.321 121.402 121.223 -0.237 0.000 2.021 114 L HA -0.267 4.233 4.340 0.267 0.000 0.215 114 L C 2.749 179.312 176.870 -0.512 0.000 1.074 114 L CA 1.915 56.563 54.840 -0.319 0.000 0.760 114 L CB -1.005 40.731 42.059 -0.538 0.000 0.889 114 L HN 0.393 nan 8.230 nan 0.000 0.433 115 A N -1.029 121.258 122.820 -0.888 0.000 1.883 115 A HA -0.300 4.180 4.320 0.267 0.000 0.217 115 A C 2.289 179.794 177.584 -0.132 0.000 1.186 115 A CA 1.913 53.606 52.037 -0.572 0.000 0.624 115 A CB -1.109 17.719 19.000 -0.287 0.000 0.822 115 A HN 0.581 nan 8.150 nan 0.000 0.444 116 H N -2.081 116.873 119.070 -0.194 0.000 2.390 116 H HA -0.235 4.485 4.556 0.274 0.000 0.298 116 H C 2.056 177.264 175.328 -0.200 0.000 1.106 116 H CA 2.250 58.208 56.048 -0.150 0.000 1.297 116 H CB -0.025 29.653 29.762 -0.139 0.000 1.375 116 H HN 0.769 nan 8.280 nan 0.000 0.509 117 H N -1.386 117.465 119.070 -0.364 0.000 2.370 117 H HA 0.003 4.717 4.556 0.263 0.000 0.304 117 H C 1.450 176.331 175.328 -0.745 0.000 1.055 117 H CA 1.246 56.922 56.048 -0.620 0.000 1.373 117 H CB 0.185 29.510 29.762 -0.728 0.000 1.423 117 H HN 0.196 nan 8.280 nan 0.000 0.533 118 F N 0.032 119.999 119.950 0.028 0.000 2.754 118 F HA 0.192 4.877 4.527 0.262 0.000 0.297 118 F C 1.929 177.761 175.800 0.053 0.000 1.122 118 F CA 0.568 58.608 58.000 0.067 0.000 1.400 118 F CB -0.062 39.006 39.000 0.114 0.000 1.117 118 F HN 0.387 nan 8.300 nan 0.000 0.587 119 G N 0.998 109.860 108.800 0.104 0.000 2.611 119 G HA2 -0.514 3.606 3.960 0.267 0.000 0.301 119 G HA3 -0.514 3.606 3.960 0.267 0.000 0.301 119 G C 1.200 176.201 174.900 0.168 0.000 1.233 119 G CA 0.820 45.968 45.100 0.080 0.000 0.993 119 G HN 0.299 nan 8.290 nan 0.000 0.553 120 K N 0.626 121.096 120.400 0.118 0.000 2.218 120 K HA -0.107 4.373 4.320 0.267 0.000 0.205 120 K C 2.367 179.051 176.600 0.140 0.000 1.046 120 K CA 2.266 58.621 56.287 0.113 0.000 0.933 120 K CB -0.209 32.334 32.500 0.072 0.000 0.728 120 K HN 0.577 nan 8.250 nan 0.000 0.454 121 E N -0.846 119.463 120.200 0.182 0.000 2.338 121 E HA -0.152 4.358 4.350 0.267 0.000 0.197 121 E C -0.335 176.397 176.600 0.219 0.000 1.007 121 E CA 0.266 56.779 56.400 0.190 0.000 0.849 121 E CB 0.060 29.908 29.700 0.247 0.000 0.774 121 E HN 0.245 nan 8.360 nan 0.000 0.506 122 F N 2.430 122.450 119.950 0.117 0.000 2.509 122 F HA 0.141 4.831 4.527 0.271 0.000 0.344 122 F C 0.077 175.924 175.800 0.080 0.000 1.197 122 F CA -0.479 57.578 58.000 0.095 0.000 1.294 122 F CB -0.160 38.917 39.000 0.128 0.000 1.643 122 F HN -0.188 nan 8.300 nan 0.000 0.596 123 T N 1.482 115.978 114.554 -0.097 0.000 2.828 123 T HA 0.239 4.749 4.350 0.267 0.000 0.290 123 T C -1.594 173.003 174.700 -0.171 0.000 1.019 123 T CA -1.530 60.523 62.100 -0.079 0.000 1.031 123 T CB 1.194 70.040 68.868 -0.037 0.000 1.001 123 T HN 0.151 nan 8.240 nan 0.000 0.531 124 P HA -0.090 nan 4.420 nan 0.000 0.217 124 P C -1.460 175.789 177.300 -0.085 0.000 1.158 124 P CA 1.596 64.662 63.100 -0.058 0.000 0.887 124 P CB -1.188 30.504 31.700 -0.013 0.000 0.792 125 P HA -0.068 nan 4.420 nan 0.000 0.219 125 P C 1.607 178.850 177.300 -0.095 0.000 1.150 125 P CA 0.923 63.985 63.100 -0.064 0.000 0.814 125 P CB -0.402 31.272 31.700 -0.043 0.000 0.787 126 V N 0.059 119.874 119.914 -0.165 0.000 2.358 126 V HA -0.243 4.037 4.120 0.267 0.000 0.246 126 V C 2.759 178.712 176.094 -0.235 0.000 1.047 126 V CA 1.799 63.987 62.300 -0.187 0.000 1.035 126 V CB -1.166 30.507 31.823 -0.250 0.000 0.658 126 V HN 0.175 nan 8.190 nan 0.000 0.452 127 Q N 0.141 119.637 119.800 -0.508 0.000 2.061 127 Q HA -0.243 4.257 4.340 0.267 0.000 0.204 127 Q C 2.290 178.301 176.000 0.018 0.000 0.984 127 Q CA 2.176 57.775 55.803 -0.339 0.000 0.846 127 Q CB -0.322 28.279 28.738 -0.229 0.000 0.902 127 Q HN 0.604 nan 8.270 nan 0.000 0.421 128 A N 0.877 123.684 122.820 -0.021 0.000 1.917 128 A HA -0.220 4.260 4.320 0.267 0.000 0.219 128 A C 2.279 179.875 177.584 0.020 0.000 1.182 128 A CA 2.082 54.127 52.037 0.014 0.000 0.633 128 A CB -1.045 17.951 19.000 -0.007 0.000 0.819 128 A HN 0.603 nan 8.150 nan 0.000 0.448 129 A N -1.872 120.944 122.820 -0.006 0.000 1.898 129 A HA -0.028 4.452 4.320 0.267 0.000 0.216 129 A C 2.100 179.639 177.584 -0.075 0.000 1.181 129 A CA 1.486 53.487 52.037 -0.060 0.000 0.620 129 A CB -0.756 18.179 19.000 -0.109 0.000 0.819 129 A HN 0.561 nan 8.150 nan 0.000 0.442 130 Y N 0.414 120.744 120.300 0.049 0.000 2.181 130 Y HA -0.221 4.488 4.550 0.265 0.000 0.288 130 Y C 2.881 178.867 175.900 0.144 0.000 1.146 130 Y CA 1.837 60.026 58.100 0.150 0.000 1.164 130 Y CB -0.107 38.529 38.460 0.295 0.000 0.982 130 Y HN 0.325 nan 8.280 nan 0.000 0.515 131 Q N 0.513 120.458 119.800 0.240 0.000 2.061 131 Q HA -0.218 4.282 4.340 0.267 0.000 0.204 131 Q C 2.106 178.163 176.000 0.096 0.000 0.984 131 Q CA 1.557 57.461 55.803 0.168 0.000 0.846 131 Q CB -0.401 28.411 28.738 0.125 0.000 0.902 131 Q HN 0.508 nan 8.270 nan 0.000 0.421 132 K N 0.093 120.520 120.400 0.044 0.000 2.032 132 K HA -0.118 4.362 4.320 0.267 0.000 0.209 132 K C 2.260 178.842 176.600 -0.030 0.000 1.048 132 K CA 1.476 57.758 56.287 -0.009 0.000 0.927 132 K CB -0.208 32.270 32.500 -0.036 0.000 0.712 132 K HN 0.010 nan 8.250 nan 0.000 0.441 133 V N 1.589 121.478 119.914 -0.042 0.000 2.255 133 V HA -0.252 4.028 4.120 0.267 0.000 0.247 133 V C 2.463 178.547 176.094 -0.015 0.000 1.051 133 V CA 2.063 64.316 62.300 -0.078 0.000 1.018 133 V CB -0.809 30.932 31.823 -0.137 0.000 0.641 133 V HN 0.262 nan 8.190 nan 0.000 0.445 134 V N -0.462 119.529 119.914 0.128 0.000 2.407 134 V HA -0.168 4.112 4.120 0.267 0.000 0.248 134 V C 2.464 178.597 176.094 0.065 0.000 1.055 134 V CA 2.002 64.413 62.300 0.184 0.000 1.049 134 V CB -1.433 30.546 31.823 0.259 0.000 0.662 134 V HN 0.403 nan 8.190 nan 0.000 0.455 135 A N 1.364 124.206 122.820 0.037 0.000 1.898 135 A HA 0.120 4.600 4.320 0.267 0.000 0.216 135 A C 2.429 179.990 177.584 -0.039 0.000 1.181 135 A CA 1.756 53.796 52.037 0.005 0.000 0.620 135 A CB -1.515 17.488 19.000 0.005 0.000 0.819 135 A HN 0.699 nan 8.150 nan 0.000 0.442 136 G N -0.435 108.325 108.800 -0.066 0.000 2.440 136 G HA2 -0.155 3.965 3.960 0.267 0.000 0.218 136 G HA3 -0.155 3.965 3.960 0.267 0.000 0.218 136 G C 1.518 176.346 174.900 -0.121 0.000 1.154 136 G CA 1.361 46.403 45.100 -0.096 0.000 0.767 136 G HN 0.311 nan 8.290 nan 0.000 0.552 137 V N 1.380 121.185 119.914 -0.181 0.000 2.270 137 V HA -0.075 4.205 4.120 0.267 0.000 0.245 137 V C 3.320 179.194 176.094 -0.367 0.000 1.043 137 V CA 2.014 64.090 62.300 -0.374 0.000 1.014 137 V CB -0.811 30.722 31.823 -0.484 0.000 0.645 137 V HN 0.467 nan 8.190 nan 0.000 0.447 138 A N 0.263 122.982 122.820 -0.169 0.000 1.972 138 A HA -0.204 4.276 4.320 0.267 0.000 0.219 138 A C 2.014 179.604 177.584 0.011 0.000 1.169 138 A CA 1.923 53.936 52.037 -0.040 0.000 0.635 138 A CB -0.573 18.485 19.000 0.097 0.000 0.810 138 A HN 0.611 nan 8.150 nan 0.000 0.446 139 N N 0.403 119.087 118.700 -0.027 0.000 2.207 139 N HA -0.017 4.883 4.740 0.267 0.000 0.182 139 N C 1.899 177.426 175.510 0.028 0.000 1.020 139 N CA 1.429 54.485 53.050 0.010 0.000 0.858 139 N CB -0.613 37.866 38.487 -0.014 0.000 0.991 139 N HN 0.432 nan 8.380 nan 0.000 0.427 140 A N 1.220 124.019 122.820 -0.035 0.000 1.933 140 A HA -0.044 4.436 4.320 0.267 0.000 0.218 140 A C 2.326 179.944 177.584 0.056 0.000 1.175 140 A CA 0.954 53.005 52.037 0.025 0.000 0.628 140 A CB -0.717 18.333 19.000 0.083 0.000 0.814 140 A HN 0.207 nan 8.150 nan 0.000 0.444 141 L N -1.207 119.921 121.223 -0.158 0.000 2.156 141 L HA -0.083 4.417 4.340 0.267 0.000 0.208 141 L C 2.748 179.727 176.870 0.182 0.000 1.095 141 L CA 0.874 55.563 54.840 -0.253 0.000 0.770 141 L CB -0.234 41.175 42.059 -1.084 0.000 0.914 141 L HN 0.426 nan 8.230 nan 0.000 0.439 142 A N -2.067 120.892 122.820 0.232 0.000 2.251 142 A HA -0.131 4.349 4.320 0.267 0.000 0.209 142 A C 2.039 179.799 177.584 0.293 0.000 1.187 142 A CA 0.212 52.369 52.037 0.201 0.000 0.823 142 A CB -0.757 18.251 19.000 0.013 0.000 0.846 142 A HN 0.433 nan 8.150 nan 0.000 0.486 143 H N 0.643 119.827 119.070 0.190 0.000 2.387 143 H HA -0.051 4.664 4.556 0.265 0.000 0.299 143 H C 0.634 176.083 175.328 0.201 0.000 1.090 143 H CA 1.436 57.578 56.048 0.158 0.000 1.332 143 H CB 0.266 30.091 29.762 0.105 0.000 1.386 143 H HN 0.233 nan 8.280 nan 0.000 0.516 144 K N 0.598 121.085 120.400 0.145 0.000 2.437 144 K HA 0.013 4.492 4.320 0.267 0.000 0.198 144 K C -0.430 176.296 176.600 0.211 0.000 1.024 144 K CA -0.182 56.142 56.287 0.061 0.000 1.148 144 K CB -0.446 32.099 32.500 0.077 0.000 0.860 144 K HN 0.225 nan 8.250 nan 0.000 0.515 145 Y N 1.909 122.278 120.300 0.115 0.000 2.411 145 Y HA 0.053 4.763 4.550 0.267 0.000 0.333 145 Y C 1.134 177.122 175.900 0.148 0.000 1.186 145 Y CA 0.025 58.204 58.100 0.131 0.000 1.381 145 Y CB 0.442 38.945 38.460 0.072 0.000 1.273 145 Y HN 0.309 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.145 119.070 0.125 0.000 2.539 146 H HA 0.000 4.716 4.556 0.267 0.000 0.296 146 H CA 0.000 56.090 56.048 0.071 0.000 1.023 146 H CB 0.000 29.774 29.762 0.020 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496