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 2g3h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNSDEVQLIK KTWEIPVATP TDSGAAILTQ FFNRFPSNLE KFPFRDVPLE DATA SEQUENCE ELSGNARFRA HAGRIIRVFD ESIQVLGQDG DLEKLDEIWT KIAVSHIPRT DATA SEQUENCE VSKESYNQLK GVILDVLTAA SSLDESQAAT WAKLVDHVYG IIFKAIDDDG DATA SEQUENCE NAK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.228 176.300 -0.119 0.000 1.140 1 M CA 0.000 55.215 55.300 -0.142 0.000 0.988 1 M CB 0.000 32.498 32.600 -0.170 0.000 1.302 2 N N 0.398 119.040 118.700 -0.097 0.000 2.447 2 N HA 0.382 5.050 4.740 -0.120 0.000 0.271 2 N C 0.521 175.984 175.510 -0.078 0.000 1.226 2 N CA -0.118 52.886 53.050 -0.077 0.000 0.980 2 N CB 1.398 39.849 38.487 -0.059 0.000 1.206 2 N HN 0.866 nan 8.380 nan 0.000 0.558 3 S N -0.563 115.099 115.700 -0.062 0.000 2.423 3 S HA -0.150 4.248 4.470 -0.120 0.000 0.231 3 S C 0.894 175.462 174.600 -0.053 0.000 1.014 3 S CA 0.968 59.135 58.200 -0.057 0.000 0.965 3 S CB -0.285 62.890 63.200 -0.042 0.000 0.785 3 S HN 0.543 nan 8.310 nan 0.000 0.495 4 D N 1.833 122.204 120.400 -0.048 0.000 2.117 4 D HA -0.038 4.530 4.640 -0.120 0.000 0.198 4 D C 2.050 178.316 176.300 -0.057 0.000 0.982 4 D CA 1.273 55.248 54.000 -0.042 0.000 0.828 4 D CB -0.370 40.410 40.800 -0.032 0.000 0.967 4 D HN 0.639 nan 8.370 nan 0.000 0.464 5 E N 0.239 120.392 120.200 -0.078 0.000 2.077 5 E HA -0.108 4.170 4.350 -0.120 0.000 0.193 5 E C 2.293 178.802 176.600 -0.152 0.000 0.989 5 E CA 0.549 56.881 56.400 -0.113 0.000 0.800 5 E CB 0.111 29.737 29.700 -0.124 0.000 0.746 5 E HN 0.045 nan 8.360 nan 0.000 0.452 6 V N 1.493 121.324 119.914 -0.137 0.000 2.287 6 V HA -0.268 3.780 4.120 -0.120 0.000 0.248 6 V C 2.282 178.312 176.094 -0.107 0.000 1.053 6 V CA 1.650 63.864 62.300 -0.145 0.000 1.027 6 V CB -0.428 31.327 31.823 -0.114 0.000 0.646 6 V HN 0.261 nan 8.190 nan 0.000 0.447 7 Q N -0.657 119.104 119.800 -0.065 0.000 2.224 7 Q HA -0.092 4.176 4.340 -0.120 0.000 0.203 7 Q C 2.131 178.123 176.000 -0.013 0.000 0.970 7 Q CA 1.285 57.071 55.803 -0.028 0.000 0.865 7 Q CB -0.461 28.269 28.738 -0.014 0.000 0.922 7 Q HN 0.678 nan 8.270 nan 0.000 0.445 8 L N -0.179 121.022 121.223 -0.037 0.000 1.988 8 L HA -0.174 4.094 4.340 -0.120 0.000 0.207 8 L C 1.977 178.846 176.870 -0.001 0.000 1.071 8 L CA 0.945 55.782 54.840 -0.006 0.000 0.744 8 L CB -0.277 41.764 42.059 -0.029 0.000 0.893 8 L HN 0.079 nan 8.230 nan 0.000 0.433 9 I N 0.704 121.157 120.570 -0.194 0.000 2.087 9 I HA -0.383 3.714 4.170 -0.120 0.000 0.240 9 I C 2.601 178.734 176.117 0.027 0.000 1.054 9 I CA 1.871 62.942 61.300 -0.382 0.000 1.311 9 I CB -1.287 36.319 38.000 -0.656 0.000 1.024 9 I HN 0.379 nan 8.210 nan 0.000 0.402 10 K N 0.383 120.796 120.400 0.022 0.000 2.032 10 K HA -0.231 4.017 4.320 -0.120 0.000 0.209 10 K C 2.174 178.911 176.600 0.228 0.000 1.048 10 K CA 1.599 57.973 56.287 0.145 0.000 0.927 10 K CB -0.204 32.342 32.500 0.076 0.000 0.712 10 K HN 0.256 nan 8.250 nan 0.000 0.441 11 K N 0.701 121.198 120.400 0.161 0.000 2.025 11 K HA -0.140 4.108 4.320 -0.120 0.000 0.207 11 K C 2.160 178.881 176.600 0.201 0.000 1.049 11 K CA 2.002 58.378 56.287 0.149 0.000 0.933 11 K CB -0.112 32.447 32.500 0.098 0.000 0.714 11 K HN 0.266 nan 8.250 nan 0.000 0.438 12 T N -1.702 113.022 114.554 0.284 0.000 2.915 12 T HA -0.169 4.109 4.350 -0.120 0.000 0.269 12 T C 1.709 176.635 174.700 0.377 0.000 1.071 12 T CA 0.640 62.931 62.100 0.318 0.000 1.132 12 T CB -0.620 68.504 68.868 0.426 0.000 0.878 12 T HN 0.509 nan 8.240 nan 0.000 0.479 13 W N 2.355 123.855 121.300 0.335 0.000 2.421 13 W HA -0.092 4.543 4.660 -0.042 0.000 0.270 13 W C 1.516 178.115 176.519 0.132 0.000 1.233 13 W CA 1.020 58.532 57.345 0.279 0.000 1.226 13 W CB -0.064 29.619 29.460 0.370 0.000 1.121 13 W HN 0.449 nan 8.180 nan 0.000 0.579 14 E N 0.643 120.883 120.200 0.066 0.000 2.171 14 E HA -0.269 4.009 4.350 -0.120 0.000 0.197 14 E C 1.961 178.458 176.600 -0.172 0.000 0.997 14 E CA 1.905 58.261 56.400 -0.073 0.000 0.810 14 E CB -0.369 29.342 29.700 0.017 0.000 0.738 14 E HN 0.390 nan 8.360 nan 0.000 0.467 15 I N 0.960 121.449 120.570 -0.135 0.000 2.141 15 I HA -0.155 3.943 4.170 -0.120 0.000 0.236 15 I C -0.652 175.312 176.117 -0.254 0.000 1.071 15 I CA 0.759 61.969 61.300 -0.149 0.000 1.345 15 I CB -1.291 36.655 38.000 -0.090 0.000 1.066 15 I HN 0.078 nan 8.210 nan 0.000 0.406 16 P HA -0.127 nan 4.420 nan 0.000 0.218 16 P C 1.870 178.832 177.300 -0.563 0.000 1.149 16 P CA 1.266 64.121 63.100 -0.410 0.000 0.817 16 P CB -0.043 31.403 31.700 -0.423 0.000 0.785 17 V N 0.128 119.516 119.914 -0.877 0.000 2.970 17 V HA -0.085 3.963 4.120 -0.120 0.000 0.260 17 V C 2.393 178.282 176.094 -0.342 0.000 1.100 17 V CA 1.565 63.423 62.300 -0.737 0.000 1.122 17 V CB -1.343 29.899 31.823 -0.969 0.000 0.721 17 V HN 0.051 nan 8.190 nan 0.000 0.483 18 A N 0.156 122.810 122.820 -0.277 0.000 2.019 18 A HA -0.089 4.159 4.320 -0.120 0.000 0.219 18 A C 1.555 179.065 177.584 -0.124 0.000 1.164 18 A CA 1.800 53.743 52.037 -0.157 0.000 0.644 18 A CB -0.501 18.424 19.000 -0.125 0.000 0.805 18 A HN 0.735 nan 8.150 nan 0.000 0.449 19 T N -4.227 110.239 114.554 -0.146 0.000 3.410 19 T HA 0.502 4.779 4.350 -0.120 0.000 0.328 19 T C -2.174 172.464 174.700 -0.104 0.000 1.567 19 T CA -1.375 60.664 62.100 -0.101 0.000 1.626 19 T CB 1.393 70.210 68.868 -0.085 0.000 0.939 19 T HN 0.012 nan 8.240 nan 0.000 0.656 20 P HA -0.098 nan 4.420 nan 0.000 0.215 20 P C 1.722 178.993 177.300 -0.048 0.000 1.157 20 P CA 1.230 64.290 63.100 -0.067 0.000 0.868 20 P CB -0.020 31.665 31.700 -0.024 0.000 0.788 21 T N -0.400 114.133 114.554 -0.035 0.000 2.652 21 T HA -0.156 4.122 4.350 -0.120 0.000 0.267 21 T C 1.348 176.033 174.700 -0.026 0.000 1.039 21 T CA 1.790 63.873 62.100 -0.028 0.000 1.153 21 T CB -1.158 67.706 68.868 -0.006 0.000 0.863 21 T HN 0.130 nan 8.240 nan 0.000 0.428 22 D N 0.959 121.344 120.400 -0.025 0.000 2.117 22 D HA -0.037 4.531 4.640 -0.120 0.000 0.197 22 D C 2.484 178.763 176.300 -0.034 0.000 0.987 22 D CA 0.971 54.961 54.000 -0.017 0.000 0.829 22 D CB -0.392 40.391 40.800 -0.027 0.000 0.961 22 D HN 0.266 nan 8.370 nan 0.000 0.460 23 S N -0.083 115.577 115.700 -0.067 0.000 2.355 23 S HA -0.055 4.343 4.470 -0.120 0.000 0.222 23 S C 2.112 176.672 174.600 -0.066 0.000 1.031 23 S CA 1.150 59.299 58.200 -0.086 0.000 0.993 23 S CB -0.523 62.592 63.200 -0.141 0.000 0.859 23 S HN 0.398 nan 8.310 nan 0.000 0.453 24 G N 1.364 110.127 108.800 -0.062 0.000 2.422 24 G HA2 -0.055 3.833 3.960 -0.120 0.000 0.218 24 G HA3 -0.055 3.833 3.960 -0.120 0.000 0.218 24 G C 1.546 176.381 174.900 -0.108 0.000 1.146 24 G CA 0.889 45.942 45.100 -0.079 0.000 0.769 24 G HN 0.562 nan 8.290 nan 0.000 0.547 25 A N 1.202 123.980 122.820 -0.071 0.000 1.933 25 A HA 0.237 4.484 4.320 -0.120 0.000 0.218 25 A C 2.813 180.468 177.584 0.120 0.000 1.175 25 A CA 2.251 54.316 52.037 0.047 0.000 0.628 25 A CB -0.755 18.366 19.000 0.201 0.000 0.814 25 A HN 0.762 nan 8.150 nan 0.000 0.444 26 A N 0.047 122.894 122.820 0.045 0.000 1.877 26 A HA -0.092 4.155 4.320 -0.120 0.000 0.216 26 A C 2.123 179.723 177.584 0.027 0.000 1.186 26 A CA 1.516 53.575 52.037 0.036 0.000 0.620 26 A CB -0.629 18.367 19.000 -0.007 0.000 0.822 26 A HN 0.502 nan 8.150 nan 0.000 0.443 27 I N -0.388 120.174 120.570 -0.015 0.000 2.099 27 I HA -0.305 3.792 4.170 -0.120 0.000 0.239 27 I C 2.471 178.577 176.117 -0.019 0.000 1.066 27 I CA 1.513 62.793 61.300 -0.033 0.000 1.324 27 I CB -0.433 37.524 38.000 -0.073 0.000 1.037 27 I HN 0.298 nan 8.210 nan 0.000 0.401 28 L N -0.206 120.988 121.223 -0.048 0.000 2.056 28 L HA -0.191 4.077 4.340 -0.120 0.000 0.207 28 L C 2.662 179.526 176.870 -0.010 0.000 1.078 28 L CA 1.541 56.294 54.840 -0.146 0.000 0.749 28 L CB -0.950 41.005 42.059 -0.173 0.000 0.901 28 L HN 0.260 nan 8.230 nan 0.000 0.433 29 T N -0.808 113.899 114.554 0.255 0.000 2.684 29 T HA -0.256 4.022 4.350 -0.120 0.000 0.267 29 T C 1.915 176.704 174.700 0.149 0.000 1.036 29 T CA 1.479 63.728 62.100 0.247 0.000 1.148 29 T CB -0.192 68.794 68.868 0.196 0.000 0.863 29 T HN 0.389 nan 8.240 nan 0.000 0.436 30 Q N -0.420 119.446 119.800 0.111 0.000 2.079 30 Q HA -0.028 4.240 4.340 -0.120 0.000 0.200 30 Q C 2.067 178.170 176.000 0.172 0.000 0.974 30 Q CA 1.067 56.931 55.803 0.103 0.000 0.840 30 Q CB -0.307 28.479 28.738 0.079 0.000 0.898 30 Q HN 0.444 nan 8.270 nan 0.000 0.430 31 F N 0.763 120.704 119.950 -0.016 0.000 2.065 31 F HA -0.251 4.203 4.527 -0.120 0.000 0.298 31 F C 1.604 177.482 175.800 0.129 0.000 1.112 31 F CA 1.399 59.423 58.000 0.039 0.000 1.212 31 F CB -0.303 38.587 39.000 -0.183 0.000 0.975 31 F HN -0.020 nan 8.300 nan 0.000 0.476 32 F N 0.314 120.354 119.950 0.150 0.000 2.259 32 F HA -0.063 4.395 4.527 -0.114 0.000 0.298 32 F C 2.205 177.989 175.800 -0.027 0.000 1.088 32 F CA 1.284 59.273 58.000 -0.018 0.000 1.358 32 F CB -1.652 37.384 39.000 0.060 0.000 1.040 32 F HN 0.001 nan 8.300 nan 0.000 0.505 33 N N -0.204 118.592 118.700 0.159 0.000 2.270 33 N HA -0.070 4.598 4.740 -0.120 0.000 0.181 33 N C 1.799 177.264 175.510 -0.074 0.000 1.016 33 N CA 0.792 53.867 53.050 0.042 0.000 0.870 33 N CB -0.064 38.441 38.487 0.031 0.000 0.979 33 N HN 0.155 nan 8.380 nan 0.000 0.431 34 R N -0.843 119.553 120.500 -0.174 0.000 2.100 34 R HA 0.111 4.379 4.340 -0.120 0.000 0.220 34 R C -0.231 175.604 176.300 -0.776 0.000 1.091 34 R CA 0.793 56.552 56.100 -0.567 0.000 0.986 34 R CB 0.184 29.982 30.300 -0.837 0.000 0.888 34 R HN 0.152 nan 8.270 nan 0.000 0.444 35 F N 0.546 120.502 119.950 0.010 0.000 2.646 35 F HA 0.304 4.756 4.527 -0.124 0.000 0.336 35 F C -1.851 173.896 175.800 -0.089 0.000 1.437 35 F CA -2.357 55.618 58.000 -0.042 0.000 1.142 35 F CB 1.582 40.551 39.000 -0.052 0.000 1.530 35 F HN -0.145 nan 8.300 nan 0.000 0.591 36 P HA -0.090 nan 4.420 nan 0.000 0.230 36 P C 1.319 178.646 177.300 0.044 0.000 1.158 36 P CA 0.918 64.057 63.100 0.066 0.000 0.769 36 P CB 0.388 32.107 31.700 0.033 0.000 0.807 37 S N 0.331 116.067 115.700 0.061 0.000 2.419 37 S HA -0.115 4.283 4.470 -0.120 0.000 0.235 37 S C 1.773 176.402 174.600 0.048 0.000 1.019 37 S CA 1.029 59.258 58.200 0.048 0.000 0.982 37 S CB -0.804 62.432 63.200 0.060 0.000 0.789 37 S HN 0.317 nan 8.310 nan 0.000 0.490 38 N N 1.258 119.985 118.700 0.045 0.000 2.331 38 N HA -0.018 4.650 4.740 -0.120 0.000 0.180 38 N C 1.575 177.251 175.510 0.276 0.000 1.019 38 N CA 0.517 53.640 53.050 0.121 0.000 0.881 38 N CB -0.357 38.043 38.487 -0.145 0.000 0.972 38 N HN 0.273 nan 8.380 nan 0.000 0.435 39 L N 2.304 123.579 121.223 0.085 0.000 2.191 39 L HA -0.073 4.195 4.340 -0.120 0.000 0.212 39 L C 1.771 178.615 176.870 -0.044 0.000 1.103 39 L CA 1.590 56.293 54.840 -0.228 0.000 0.769 39 L CB -0.470 41.291 42.059 -0.497 0.000 0.908 39 L HN -0.031 nan 8.230 nan 0.000 0.438 40 E N -0.139 120.056 120.200 -0.008 0.000 2.333 40 E HA -0.163 4.115 4.350 -0.120 0.000 0.198 40 E C 1.801 178.375 176.600 -0.044 0.000 1.007 40 E CA 0.510 56.894 56.400 -0.027 0.000 0.845 40 E CB -0.150 29.538 29.700 -0.021 0.000 0.766 40 E HN 0.501 nan 8.360 nan 0.000 0.507 41 K N -0.080 120.304 120.400 -0.026 0.000 2.366 41 K HA 0.046 4.293 4.320 -0.120 0.000 0.198 41 K C 0.605 176.986 176.600 -0.364 0.000 1.044 41 K CA 0.217 56.391 56.287 -0.187 0.000 0.973 41 K CB -0.059 32.293 32.500 -0.246 0.000 0.767 41 K HN 0.075 nan 8.250 nan 0.000 0.475 42 F N 1.454 121.213 119.950 -0.319 0.000 2.399 42 F HA 0.176 4.633 4.527 -0.117 0.000 0.328 42 F C -1.157 174.302 175.800 -0.568 0.000 1.084 42 F CA -2.421 55.227 58.000 -0.586 0.000 1.053 42 F CB 1.096 39.424 39.000 -1.121 0.000 1.209 42 F HN -0.187 nan 8.300 nan 0.000 0.502 43 P HA -0.154 nan 4.420 nan 0.000 0.226 43 P C 0.673 177.939 177.300 -0.057 0.000 1.153 43 P CA 1.229 64.239 63.100 -0.150 0.000 0.777 43 P CB -0.274 31.390 31.700 -0.060 0.000 0.794 44 F N 0.209 120.208 119.950 0.081 0.000 2.676 44 F HA 0.356 4.812 4.527 -0.118 0.000 0.300 44 F C 1.939 177.719 175.800 -0.033 0.000 1.160 44 F CA -1.160 56.858 58.000 0.030 0.000 1.401 44 F CB -1.326 37.708 39.000 0.057 0.000 1.037 44 F HN -0.212 nan 8.300 nan 0.000 0.522 45 R N 0.104 120.589 120.500 -0.024 0.000 2.139 45 R HA -0.174 4.094 4.340 -0.120 0.000 0.243 45 R C 0.462 176.756 176.300 -0.009 0.000 1.145 45 R CA 2.025 58.097 56.100 -0.048 0.000 0.976 45 R CB -0.861 29.398 30.300 -0.069 0.000 0.866 45 R HN 0.255 nan 8.270 nan 0.000 0.449 46 D N 0.861 121.272 120.400 0.019 0.000 2.340 46 D HA 0.082 4.649 4.640 -0.120 0.000 0.220 46 D C 0.003 176.311 176.300 0.014 0.000 1.039 46 D CA 0.218 54.224 54.000 0.010 0.000 0.866 46 D CB 0.414 41.220 40.800 0.011 0.000 0.913 46 D HN 0.007 nan 8.370 nan 0.000 0.523 47 V N 3.152 123.088 119.914 0.037 0.000 2.508 47 V HA 0.097 4.145 4.120 -0.120 0.000 0.281 47 V C -1.946 174.131 176.094 -0.028 0.000 1.041 47 V CA -1.262 61.044 62.300 0.010 0.000 1.016 47 V CB 0.905 32.739 31.823 0.018 0.000 0.984 47 V HN -0.097 nan 8.190 nan 0.000 0.478 48 P HA 0.103 nan 4.420 nan 0.000 0.267 48 P C 1.021 178.278 177.300 -0.073 0.000 1.200 48 P CA -0.044 63.028 63.100 -0.047 0.000 0.772 48 P CB 0.542 32.217 31.700 -0.041 0.000 0.855 49 L N 1.404 122.588 121.223 -0.065 0.000 2.187 49 L HA -0.215 4.052 4.340 -0.120 0.000 0.213 49 L C 1.756 178.568 176.870 -0.098 0.000 1.100 49 L CA 1.655 56.449 54.840 -0.077 0.000 0.765 49 L CB -0.600 41.436 42.059 -0.039 0.000 0.904 49 L HN 0.412 nan 8.230 nan 0.000 0.437 50 E N -0.220 119.933 120.200 -0.078 0.000 2.347 50 E HA -0.168 4.110 4.350 -0.120 0.000 0.196 50 E C 1.765 178.306 176.600 -0.098 0.000 1.008 50 E CA 0.667 57.021 56.400 -0.076 0.000 0.852 50 E CB 0.086 29.754 29.700 -0.053 0.000 0.783 50 E HN 0.364 nan 8.360 nan 0.000 0.505 51 E N -0.639 119.493 120.200 -0.114 0.000 2.431 51 E HA 0.163 4.441 4.350 -0.120 0.000 0.200 51 E C 1.494 177.966 176.600 -0.213 0.000 0.995 51 E CA -0.100 56.224 56.400 -0.127 0.000 0.915 51 E CB 0.155 29.802 29.700 -0.087 0.000 0.930 51 E HN 0.124 nan 8.360 nan 0.000 0.496 52 L N 0.399 121.439 121.223 -0.305 0.000 2.021 52 L HA -0.285 3.983 4.340 -0.120 0.000 0.215 52 L C 2.121 178.507 176.870 -0.808 0.000 1.074 52 L CA 1.385 55.877 54.840 -0.579 0.000 0.760 52 L CB -0.429 41.206 42.059 -0.706 0.000 0.889 52 L HN 0.125 nan 8.230 nan 0.000 0.433 53 S N -0.360 114.957 115.700 -0.639 0.000 2.387 53 S HA -0.183 4.215 4.470 -0.120 0.000 0.230 53 S C 1.725 176.219 174.600 -0.176 0.000 1.035 53 S CA 1.409 59.338 58.200 -0.452 0.000 1.014 53 S CB -0.505 62.581 63.200 -0.190 0.000 0.836 53 S HN 0.661 nan 8.310 nan 0.000 0.466 54 G N 1.095 109.805 108.800 -0.151 0.000 3.042 54 G HA2 0.022 3.910 3.960 -0.120 0.000 0.212 54 G HA3 0.022 3.910 3.960 -0.120 0.000 0.212 54 G C 0.306 175.183 174.900 -0.038 0.000 1.166 54 G CA -0.406 44.659 45.100 -0.059 0.000 0.767 54 G HN 0.394 nan 8.290 nan 0.000 0.546 55 N N 0.953 119.607 118.700 -0.076 0.000 2.497 55 N HA 0.236 4.904 4.740 -0.120 0.000 0.268 55 N C 1.524 177.057 175.510 0.039 0.000 1.171 55 N CA 0.343 53.370 53.050 -0.037 0.000 0.948 55 N CB 1.531 39.951 38.487 -0.113 0.000 1.069 55 N HN -0.024 nan 8.380 nan 0.000 0.460 56 A N 4.468 127.316 122.820 0.047 0.000 1.930 56 A HA -0.165 4.082 4.320 -0.120 0.000 0.217 56 A C 2.156 179.797 177.584 0.095 0.000 1.175 56 A CA 1.146 53.224 52.037 0.069 0.000 0.627 56 A CB -0.250 18.786 19.000 0.060 0.000 0.815 56 A HN 0.784 nan 8.150 nan 0.000 0.443 57 R N -0.809 119.757 120.500 0.110 0.000 2.066 57 R HA -0.079 4.189 4.340 -0.120 0.000 0.232 57 R C 1.787 178.169 176.300 0.137 0.000 1.131 57 R CA 1.903 58.111 56.100 0.180 0.000 0.955 57 R CB -1.018 29.470 30.300 0.314 0.000 0.851 57 R HN 0.483 nan 8.270 nan 0.000 0.432 58 F N 1.028 120.799 119.950 -0.298 0.000 2.095 58 F HA -0.195 4.256 4.527 -0.126 0.000 0.298 58 F C 2.005 177.767 175.800 -0.063 0.000 1.104 58 F CA 1.896 59.643 58.000 -0.421 0.000 1.232 58 F CB -0.132 38.502 39.000 -0.611 0.000 0.987 58 F HN -0.032 nan 8.300 nan 0.000 0.475 59 R N 0.163 120.756 120.500 0.155 0.000 2.081 59 R HA -0.122 4.145 4.340 -0.120 0.000 0.235 59 R C 2.467 178.774 176.300 0.012 0.000 1.131 59 R CA 1.263 57.411 56.100 0.081 0.000 0.960 59 R CB -0.888 29.485 30.300 0.121 0.000 0.856 59 R HN 0.418 nan 8.270 nan 0.000 0.436 60 A N 0.328 123.185 122.820 0.062 0.000 1.930 60 A HA -0.210 4.038 4.320 -0.120 0.000 0.217 60 A C 1.902 179.531 177.584 0.074 0.000 1.175 60 A CA 1.650 53.729 52.037 0.070 0.000 0.627 60 A CB -0.619 18.443 19.000 0.103 0.000 0.815 60 A HN 0.389 nan 8.150 nan 0.000 0.443 61 H N 0.110 119.202 119.070 0.036 0.000 2.389 61 H HA 0.080 4.567 4.556 -0.116 0.000 0.299 61 H C 2.135 177.462 175.328 -0.002 0.000 1.081 61 H CA 1.541 57.636 56.048 0.080 0.000 1.345 61 H CB -0.275 29.621 29.762 0.223 0.000 1.393 61 H HN 0.379 nan 8.280 nan 0.000 0.520 62 A N 0.059 122.734 122.820 -0.243 0.000 1.927 62 A HA -0.185 4.062 4.320 -0.120 0.000 0.220 62 A C 2.700 180.192 177.584 -0.153 0.000 1.185 62 A CA 1.860 53.740 52.037 -0.261 0.000 0.639 62 A CB -1.513 17.330 19.000 -0.261 0.000 0.820 62 A HN 0.617 nan 8.150 nan 0.000 0.451 63 G N -1.063 107.682 108.800 -0.093 0.000 2.422 63 G HA2 -0.174 3.713 3.960 -0.120 0.000 0.218 63 G HA3 -0.174 3.713 3.960 -0.120 0.000 0.218 63 G C 1.736 176.622 174.900 -0.024 0.000 1.140 63 G CA 0.794 45.874 45.100 -0.033 0.000 0.775 63 G HN 0.592 nan 8.290 nan 0.000 0.545 64 R N 0.270 120.722 120.500 -0.079 0.000 2.075 64 R HA -0.004 4.263 4.340 -0.120 0.000 0.232 64 R C 2.686 178.955 176.300 -0.052 0.000 1.126 64 R CA 1.447 57.511 56.100 -0.060 0.000 0.963 64 R CB -0.537 29.734 30.300 -0.049 0.000 0.858 64 R HN 0.637 nan 8.270 nan 0.000 0.435 65 I N -1.272 119.225 120.570 -0.122 0.000 2.252 65 I HA -0.189 3.909 4.170 -0.120 0.000 0.245 65 I C 1.877 178.137 176.117 0.238 0.000 1.102 65 I CA 1.418 62.747 61.300 0.050 0.000 1.385 65 I CB -0.372 37.665 38.000 0.061 0.000 1.064 65 I HN -0.039 nan 8.210 nan 0.000 0.414 66 I N 1.588 122.277 120.570 0.198 0.000 2.286 66 I HA -0.236 3.862 4.170 -0.120 0.000 0.248 66 I C 2.853 179.193 176.117 0.373 0.000 1.115 66 I CA 1.510 63.020 61.300 0.349 0.000 1.392 66 I CB -1.331 36.795 38.000 0.209 0.000 1.065 66 I HN 0.447 nan 8.210 nan 0.000 0.418 67 R N 0.920 121.540 120.500 0.200 0.000 2.091 67 R HA -0.150 4.117 4.340 -0.120 0.000 0.238 67 R C 2.297 178.667 176.300 0.116 0.000 1.136 67 R CA 1.534 57.727 56.100 0.155 0.000 0.959 67 R CB -0.089 30.256 30.300 0.074 0.000 0.856 67 R HN 0.174 nan 8.270 nan 0.000 0.437 68 V N 0.683 120.619 119.914 0.036 0.000 2.332 68 V HA -0.251 3.797 4.120 -0.120 0.000 0.248 68 V C 2.071 178.082 176.094 -0.139 0.000 1.055 68 V CA 1.918 64.117 62.300 -0.168 0.000 1.038 68 V CB -0.630 30.945 31.823 -0.412 0.000 0.651 68 V HN 0.247 nan 8.190 nan 0.000 0.450 69 F N 0.573 120.557 119.950 0.057 0.000 2.134 69 F HA -0.172 4.294 4.527 -0.101 0.000 0.299 69 F C 2.289 177.991 175.800 -0.162 0.000 1.097 69 F CA 2.044 60.037 58.000 -0.012 0.000 1.264 69 F CB -0.450 38.493 39.000 -0.096 0.000 1.001 69 F HN 0.217 nan 8.300 nan 0.000 0.479 70 D N 0.104 120.673 120.400 0.281 0.000 2.117 70 D HA -0.219 4.349 4.640 -0.120 0.000 0.197 70 D C 2.134 178.522 176.300 0.146 0.000 0.987 70 D CA 1.407 55.614 54.000 0.344 0.000 0.829 70 D CB -0.183 40.923 40.800 0.510 0.000 0.961 70 D HN 0.356 nan 8.370 nan 0.000 0.460 71 E N -0.474 119.778 120.200 0.088 0.000 2.077 71 E HA -0.158 4.119 4.350 -0.120 0.000 0.193 71 E C 1.942 178.552 176.600 0.016 0.000 0.989 71 E CA 1.187 57.608 56.400 0.035 0.000 0.800 71 E CB 0.025 29.716 29.700 -0.014 0.000 0.746 71 E HN 0.175 nan 8.360 nan 0.000 0.452 72 S N 0.516 116.223 115.700 0.012 0.000 2.356 72 S HA -0.136 4.262 4.470 -0.120 0.000 0.223 72 S C 1.952 176.545 174.600 -0.013 0.000 1.032 72 S CA 1.151 59.387 58.200 0.059 0.000 1.005 72 S CB -0.186 63.136 63.200 0.203 0.000 0.867 72 S HN 0.297 nan 8.310 nan 0.000 0.449 73 I N 1.425 121.940 120.570 -0.091 0.000 2.439 73 I HA -0.162 3.936 4.170 -0.120 0.000 0.251 73 I C 2.614 178.702 176.117 -0.047 0.000 1.139 73 I CA 0.892 62.100 61.300 -0.154 0.000 1.438 73 I CB -0.318 37.450 38.000 -0.388 0.000 1.085 73 I HN 0.308 nan 8.210 nan 0.000 0.427 74 Q N 0.216 120.024 119.800 0.012 0.000 2.124 74 Q HA -0.177 4.090 4.340 -0.120 0.000 0.202 74 Q C 2.405 178.413 176.000 0.013 0.000 0.977 74 Q CA 2.042 57.869 55.803 0.041 0.000 0.850 74 Q CB -0.157 28.620 28.738 0.065 0.000 0.901 74 Q HN 0.610 nan 8.270 nan 0.000 0.429 75 V N -1.750 118.165 119.914 0.003 0.000 2.871 75 V HA 0.041 4.088 4.120 -0.120 0.000 0.256 75 V C 1.111 177.192 176.094 -0.023 0.000 1.082 75 V CA 0.266 62.564 62.300 -0.003 0.000 1.105 75 V CB -0.630 31.197 31.823 0.006 0.000 0.713 75 V HN 0.149 nan 8.190 nan 0.000 0.473 76 L N 2.214 123.411 121.223 -0.044 0.000 2.615 76 L HA 0.322 4.589 4.340 -0.120 0.000 0.284 76 L C 1.626 178.459 176.870 -0.062 0.000 1.237 76 L CA 1.414 56.209 54.840 -0.075 0.000 0.905 76 L CB -0.035 41.956 42.059 -0.114 0.000 1.149 76 L HN 0.624 nan 8.230 nan 0.000 0.499 77 G N 2.050 110.808 108.800 -0.069 0.000 2.225 77 G HA2 -0.266 3.622 3.960 -0.120 0.000 0.254 77 G HA3 -0.266 3.622 3.960 -0.120 0.000 0.254 77 G C 0.361 175.238 174.900 -0.037 0.000 0.988 77 G CA -0.057 45.010 45.100 -0.055 0.000 0.625 77 G HN 0.613 nan 8.290 nan 0.000 0.527 78 Q N 1.016 120.799 119.800 -0.030 0.000 2.417 78 Q HA 0.331 4.599 4.340 -0.120 0.000 0.241 78 Q C -0.282 175.706 176.000 -0.021 0.000 1.008 78 Q CA -0.335 55.456 55.803 -0.019 0.000 0.901 78 Q CB 0.515 29.246 28.738 -0.012 0.000 1.259 78 Q HN 0.372 nan 8.270 nan 0.000 0.489 79 D N 0.653 121.044 120.400 -0.016 0.000 2.493 79 D HA 0.060 4.627 4.640 -0.120 0.000 0.240 79 D C 0.849 177.142 176.300 -0.012 0.000 1.142 79 D CA 1.192 55.183 54.000 -0.015 0.000 0.872 79 D CB 0.547 41.341 40.800 -0.010 0.000 1.173 79 D HN 0.851 nan 8.370 nan 0.000 0.467 80 G N 3.253 112.045 108.800 -0.013 0.000 2.160 80 G HA2 -0.308 3.579 3.960 -0.120 0.000 0.251 80 G HA3 -0.308 3.579 3.960 -0.120 0.000 0.251 80 G C 0.839 175.736 174.900 -0.006 0.000 1.008 80 G CA 0.615 45.711 45.100 -0.008 0.000 0.724 80 G HN 0.629 nan 8.290 nan 0.000 0.514 81 D N 0.094 120.484 120.400 -0.016 0.000 2.178 81 D HA -0.109 4.459 4.640 -0.120 0.000 0.201 81 D C 2.501 178.798 176.300 -0.005 0.000 0.980 81 D CA 1.182 55.172 54.000 -0.017 0.000 0.842 81 D CB -0.520 40.256 40.800 -0.040 0.000 0.948 81 D HN 0.498 nan 8.370 nan 0.000 0.472 82 L N -0.015 121.201 121.223 -0.010 0.000 2.046 82 L HA -0.164 4.104 4.340 -0.120 0.000 0.208 82 L C 2.483 179.386 176.870 0.055 0.000 1.077 82 L CA 1.652 56.507 54.840 0.024 0.000 0.747 82 L CB -0.409 41.658 42.059 0.013 0.000 0.896 82 L HN -0.031 nan 8.230 nan 0.000 0.432 83 E N 0.122 120.341 120.200 0.031 0.000 2.106 83 E HA -0.173 4.104 4.350 -0.120 0.000 0.192 83 E C 2.131 178.753 176.600 0.037 0.000 0.984 83 E CA 0.966 57.384 56.400 0.031 0.000 0.806 83 E CB -0.014 29.695 29.700 0.016 0.000 0.750 83 E HN 0.351 nan 8.360 nan 0.000 0.458 84 K N 0.354 120.774 120.400 0.033 0.000 2.057 84 K HA -0.034 4.214 4.320 -0.120 0.000 0.206 84 K C 2.059 178.699 176.600 0.067 0.000 1.050 84 K CA 0.842 57.149 56.287 0.034 0.000 0.935 84 K CB -0.105 32.407 32.500 0.021 0.000 0.715 84 K HN 0.062 nan 8.250 nan 0.000 0.439 85 L N 1.139 122.423 121.223 0.103 0.000 2.046 85 L HA -0.222 4.046 4.340 -0.120 0.000 0.208 85 L C 2.414 179.425 176.870 0.234 0.000 1.077 85 L CA 1.203 56.170 54.840 0.212 0.000 0.747 85 L CB -0.470 41.704 42.059 0.191 0.000 0.896 85 L HN 0.332 nan 8.230 nan 0.000 0.432 86 D N 0.070 120.550 120.400 0.133 0.000 2.123 86 D HA -0.258 4.310 4.640 -0.120 0.000 0.196 86 D C 1.990 178.338 176.300 0.080 0.000 0.992 86 D CA 1.404 55.460 54.000 0.093 0.000 0.833 86 D CB 0.231 41.061 40.800 0.050 0.000 0.954 86 D HN 0.412 nan 8.370 nan 0.000 0.455 87 E N 0.176 120.408 120.200 0.054 0.000 2.051 87 E HA -0.154 4.123 4.350 -0.120 0.000 0.192 87 E C 2.566 179.159 176.600 -0.012 0.000 0.991 87 E CA 0.629 57.040 56.400 0.018 0.000 0.799 87 E CB -0.046 29.657 29.700 0.006 0.000 0.748 87 E HN 0.330 nan 8.360 nan 0.000 0.449 88 I N -0.399 120.155 120.570 -0.028 0.000 2.163 88 I HA -0.265 3.833 4.170 -0.120 0.000 0.243 88 I C 1.864 177.784 176.117 -0.327 0.000 1.085 88 I CA 1.347 62.528 61.300 -0.199 0.000 1.347 88 I CB -0.287 37.556 38.000 -0.262 0.000 1.044 88 I HN 0.290 nan 8.210 nan 0.000 0.408 89 W N 0.166 121.411 121.300 -0.092 0.000 2.640 89 W HA -0.024 4.559 4.660 -0.128 0.000 0.268 89 W C 2.646 179.103 176.519 -0.103 0.000 1.263 89 W CA 0.652 57.921 57.345 -0.126 0.000 1.344 89 W CB -0.698 28.662 29.460 -0.167 0.000 1.093 89 W HN -0.076 nan 8.180 nan 0.000 0.603 90 T N 0.320 114.926 114.554 0.087 0.000 2.788 90 T HA -0.234 4.044 4.350 -0.120 0.000 0.268 90 T C 1.756 176.464 174.700 0.014 0.000 1.044 90 T CA 1.596 63.719 62.100 0.039 0.000 1.139 90 T CB -0.195 68.689 68.868 0.026 0.000 0.867 90 T HN 0.132 nan 8.240 nan 0.000 0.454 91 K N 0.633 121.019 120.400 -0.024 0.000 2.097 91 K HA -0.079 4.169 4.320 -0.120 0.000 0.206 91 K C 2.075 178.667 176.600 -0.014 0.000 1.049 91 K CA 1.021 57.289 56.287 -0.033 0.000 0.933 91 K CB -0.143 32.317 32.500 -0.067 0.000 0.717 91 K HN 0.156 nan 8.250 nan 0.000 0.442 92 I N 1.599 122.132 120.570 -0.062 0.000 2.179 92 I HA -0.203 3.894 4.170 -0.120 0.000 0.242 92 I C 2.549 178.771 176.117 0.175 0.000 1.088 92 I CA 1.476 62.788 61.300 0.019 0.000 1.357 92 I CB -1.557 36.318 38.000 -0.208 0.000 1.051 92 I HN 0.252 nan 8.210 nan 0.000 0.409 93 A N 0.536 123.412 122.820 0.094 0.000 1.883 93 A HA -0.154 4.094 4.320 -0.120 0.000 0.217 93 A C 2.530 180.206 177.584 0.152 0.000 1.186 93 A CA 1.922 54.032 52.037 0.121 0.000 0.624 93 A CB -0.990 18.040 19.000 0.049 0.000 0.822 93 A HN 0.253 nan 8.150 nan 0.000 0.444 94 V N -0.347 119.624 119.914 0.096 0.000 2.427 94 V HA -0.186 3.861 4.120 -0.120 0.000 0.248 94 V C 2.794 178.929 176.094 0.069 0.000 1.051 94 V CA 2.181 64.521 62.300 0.067 0.000 1.048 94 V CB -0.625 31.218 31.823 0.033 0.000 0.666 94 V HN 0.686 nan 8.190 nan 0.000 0.456 95 S N -0.438 115.315 115.700 0.089 0.000 2.382 95 S HA -0.239 4.159 4.470 -0.120 0.000 0.228 95 S C 1.852 176.426 174.600 -0.044 0.000 1.027 95 S CA 1.864 60.075 58.200 0.018 0.000 0.991 95 S CB -0.307 62.902 63.200 0.016 0.000 0.823 95 S HN 0.790 nan 8.310 nan 0.000 0.469 96 H N 0.104 119.191 119.070 0.029 0.000 2.544 96 H HA 0.367 4.850 4.556 -0.122 0.000 0.269 96 H C 1.811 177.145 175.328 0.010 0.000 0.970 96 H CA 0.589 56.648 56.048 0.019 0.000 1.219 96 H CB -0.109 29.703 29.762 0.084 0.000 1.421 96 H HN 0.338 nan 8.280 nan 0.000 0.555 97 I N 1.289 121.935 120.570 0.126 0.000 2.194 97 I HA -0.211 3.886 4.170 -0.120 0.000 0.246 97 I C -0.542 175.585 176.117 0.018 0.000 1.093 97 I CA 1.114 62.455 61.300 0.068 0.000 1.355 97 I CB -0.783 37.248 38.000 0.052 0.000 1.046 97 I HN 0.253 nan 8.210 nan 0.000 0.413 98 P HA -0.113 nan 4.420 nan 0.000 0.226 98 P C 1.032 178.301 177.300 -0.052 0.000 1.153 98 P CA 1.294 64.374 63.100 -0.033 0.000 0.777 98 P CB -0.177 31.496 31.700 -0.046 0.000 0.794 99 R N -0.517 119.946 120.500 -0.063 0.000 2.310 99 R HA 0.074 4.342 4.340 -0.120 0.000 0.202 99 R C 0.404 176.669 176.300 -0.059 0.000 0.933 99 R CA 0.762 56.808 56.100 -0.090 0.000 1.054 99 R CB -0.819 29.395 30.300 -0.144 0.000 0.985 99 R HN 0.167 nan 8.270 nan 0.000 0.489 100 T N -1.917 112.621 114.554 -0.027 0.000 3.639 100 T HA -0.143 4.135 4.350 -0.120 0.000 0.386 100 T C 0.052 174.736 174.700 -0.027 0.000 0.764 100 T CA 0.073 62.162 62.100 -0.018 0.000 1.954 100 T CB -2.403 66.451 68.868 -0.023 0.000 1.755 100 T HN -0.030 nan 8.240 nan 0.000 0.715 101 V N 2.671 122.566 119.914 -0.032 0.000 2.405 101 V HA 0.449 4.496 4.120 -0.120 0.000 0.264 101 V C 1.371 177.424 176.094 -0.069 0.000 1.048 101 V CA -0.029 62.200 62.300 -0.119 0.000 0.966 101 V CB 0.617 32.256 31.823 -0.305 0.000 1.015 101 V HN 1.018 nan 8.190 nan 0.000 0.477 102 S N 4.831 120.508 115.700 -0.038 0.000 2.600 102 S HA 0.262 4.660 4.470 -0.120 0.000 0.265 102 S C 1.009 175.645 174.600 0.059 0.000 1.325 102 S CA -0.523 57.676 58.200 -0.001 0.000 1.002 102 S CB 0.923 64.122 63.200 -0.001 0.000 0.921 102 S HN 0.656 nan 8.310 nan 0.000 0.554 103 K N 0.665 121.035 120.400 -0.049 0.000 2.097 103 K HA -0.166 4.081 4.320 -0.120 0.000 0.206 103 K C 2.211 178.909 176.600 0.163 0.000 1.049 103 K CA 1.626 57.843 56.287 -0.117 0.000 0.933 103 K CB -0.270 31.916 32.500 -0.523 0.000 0.717 103 K HN 0.852 nan 8.250 nan 0.000 0.442 104 E N 0.845 121.096 120.200 0.086 0.000 2.058 104 E HA -0.236 4.042 4.350 -0.120 0.000 0.194 104 E C 2.096 178.763 176.600 0.112 0.000 0.997 104 E CA 1.543 57.999 56.400 0.094 0.000 0.801 104 E CB -0.032 29.695 29.700 0.044 0.000 0.746 104 E HN 0.160 nan 8.360 nan 0.000 0.450 105 S N -0.936 114.831 115.700 0.111 0.000 2.356 105 S HA -0.189 4.209 4.470 -0.120 0.000 0.223 105 S C 1.885 176.631 174.600 0.244 0.000 1.032 105 S CA 1.253 59.539 58.200 0.144 0.000 1.005 105 S CB -0.507 62.742 63.200 0.082 0.000 0.867 105 S HN 0.442 nan 8.310 nan 0.000 0.449 106 Y N 2.453 122.899 120.300 0.243 0.000 2.165 106 Y HA -0.071 4.405 4.550 -0.123 0.000 0.286 106 Y C 2.595 178.760 175.900 0.441 0.000 1.155 106 Y CA 1.680 59.977 58.100 0.328 0.000 1.164 106 Y CB -0.592 38.096 38.460 0.380 0.000 0.978 106 Y HN 0.357 nan 8.280 nan 0.000 0.513 107 N N -0.230 118.787 118.700 0.528 0.000 2.270 107 N HA -0.128 4.540 4.740 -0.120 0.000 0.181 107 N C 1.698 177.273 175.510 0.108 0.000 1.016 107 N CA 1.001 54.234 53.050 0.305 0.000 0.870 107 N CB -0.335 38.298 38.487 0.245 0.000 0.979 107 N HN 0.524 nan 8.380 nan 0.000 0.431 108 Q N 0.222 120.041 119.800 0.031 0.000 2.050 108 Q HA -0.101 4.167 4.340 -0.120 0.000 0.202 108 Q C 1.936 177.975 176.000 0.065 0.000 0.980 108 Q CA 0.974 56.655 55.803 -0.203 0.000 0.840 108 Q CB -0.161 28.243 28.738 -0.556 0.000 0.898 108 Q HN 0.189 nan 8.270 nan 0.000 0.424 109 L N 1.252 122.525 121.223 0.083 0.000 2.093 109 L HA -0.160 4.108 4.340 -0.120 0.000 0.208 109 L C 2.156 179.010 176.870 -0.026 0.000 1.085 109 L CA 1.770 56.466 54.840 -0.240 0.000 0.755 109 L CB -0.400 41.342 42.059 -0.529 0.000 0.904 109 L HN 0.045 nan 8.230 nan 0.000 0.435 110 K N -0.715 119.719 120.400 0.056 0.000 2.020 110 K HA -0.187 4.061 4.320 -0.120 0.000 0.212 110 K C 1.960 178.506 176.600 -0.090 0.000 1.050 110 K CA 1.644 57.856 56.287 -0.124 0.000 0.929 110 K CB -0.678 31.566 32.500 -0.427 0.000 0.714 110 K HN 0.512 nan 8.250 nan 0.000 0.443 111 G N 0.277 109.062 108.800 -0.025 0.000 2.422 111 G HA2 -0.187 3.701 3.960 -0.120 0.000 0.218 111 G HA3 -0.187 3.701 3.960 -0.120 0.000 0.218 111 G C 1.488 176.415 174.900 0.044 0.000 1.146 111 G CA 0.826 45.936 45.100 0.017 0.000 0.769 111 G HN 0.215 nan 8.290 nan 0.000 0.547 112 V N 1.118 121.084 119.914 0.087 0.000 2.307 112 V HA -0.138 3.910 4.120 -0.120 0.000 0.245 112 V C 2.780 178.865 176.094 -0.015 0.000 1.045 112 V CA 1.504 63.853 62.300 0.082 0.000 1.024 112 V CB -0.384 31.536 31.823 0.163 0.000 0.651 112 V HN 0.388 nan 8.190 nan 0.000 0.449 113 I N -0.420 120.116 120.570 -0.056 0.000 2.163 113 I HA -0.280 3.818 4.170 -0.120 0.000 0.243 113 I C 2.336 178.365 176.117 -0.148 0.000 1.085 113 I CA 1.668 62.894 61.300 -0.123 0.000 1.347 113 I CB -0.334 37.591 38.000 -0.124 0.000 1.044 113 I HN 0.256 nan 8.210 nan 0.000 0.408 114 L N 0.121 121.279 121.223 -0.108 0.000 2.083 114 L HA -0.232 4.036 4.340 -0.120 0.000 0.209 114 L C 2.159 178.962 176.870 -0.112 0.000 1.083 114 L CA 1.198 55.970 54.840 -0.114 0.000 0.752 114 L CB -0.682 41.338 42.059 -0.065 0.000 0.899 114 L HN 0.250 nan 8.230 nan 0.000 0.433 115 D N -0.337 120.023 120.400 -0.067 0.000 2.117 115 D HA -0.154 4.413 4.640 -0.120 0.000 0.197 115 D C 2.330 178.581 176.300 -0.081 0.000 0.987 115 D CA 1.123 55.092 54.000 -0.052 0.000 0.829 115 D CB -0.202 40.592 40.800 -0.010 0.000 0.961 115 D HN 0.083 nan 8.370 nan 0.000 0.460 116 V N 0.886 120.744 119.914 -0.094 0.000 2.427 116 V HA -0.174 3.874 4.120 -0.120 0.000 0.248 116 V C 2.546 178.541 176.094 -0.164 0.000 1.051 116 V CA 1.038 63.274 62.300 -0.107 0.000 1.048 116 V CB -0.324 31.440 31.823 -0.098 0.000 0.666 116 V HN 0.202 nan 8.190 nan 0.000 0.456 117 L N -0.717 120.360 121.223 -0.242 0.000 2.109 117 L HA -0.118 4.150 4.340 -0.120 0.000 0.207 117 L C 2.613 179.290 176.870 -0.322 0.000 1.086 117 L CA 1.612 56.232 54.840 -0.367 0.000 0.760 117 L CB -0.986 40.686 42.059 -0.644 0.000 0.910 117 L HN 0.320 nan 8.230 nan 0.000 0.437 118 T N 0.220 114.628 114.554 -0.243 0.000 2.684 118 T HA -0.210 4.068 4.350 -0.120 0.000 0.267 118 T C 2.034 176.665 174.700 -0.115 0.000 1.036 118 T CA 1.523 63.527 62.100 -0.159 0.000 1.148 118 T CB -0.214 68.595 68.868 -0.099 0.000 0.863 118 T HN 0.451 nan 8.240 nan 0.000 0.436 119 A N 1.419 124.178 122.820 -0.102 0.000 1.877 119 A HA 0.130 4.378 4.320 -0.120 0.000 0.216 119 A C 2.652 180.186 177.584 -0.084 0.000 1.186 119 A CA 1.959 53.950 52.037 -0.076 0.000 0.620 119 A CB -1.189 17.773 19.000 -0.063 0.000 0.822 119 A HN 0.513 nan 8.150 nan 0.000 0.443 120 A N -1.058 121.695 122.820 -0.112 0.000 1.902 120 A HA -0.008 4.239 4.320 -0.120 0.000 0.217 120 A C 2.159 179.682 177.584 -0.101 0.000 1.181 120 A CA 1.974 53.943 52.037 -0.112 0.000 0.623 120 A CB -0.501 18.411 19.000 -0.146 0.000 0.818 120 A HN 0.441 nan 8.150 nan 0.000 0.443 121 S N -0.400 115.232 115.700 -0.114 0.000 2.557 121 S HA 0.256 4.654 4.470 -0.120 0.000 0.223 121 S C 0.423 174.998 174.600 -0.041 0.000 0.969 121 S CA 0.514 58.672 58.200 -0.070 0.000 0.927 121 S CB 0.095 63.257 63.200 -0.064 0.000 0.806 121 S HN 0.566 nan 8.310 nan 0.000 0.489 122 S N 1.541 117.211 115.700 -0.050 0.000 3.706 122 S HA -0.141 4.256 4.470 -0.120 0.000 0.363 122 S C 0.091 174.683 174.600 -0.013 0.000 0.999 122 S CA 0.121 58.303 58.200 -0.029 0.000 1.143 122 S CB -1.805 61.384 63.200 -0.018 0.000 0.902 122 S HN 0.537 nan 8.310 nan 0.000 0.476 123 L N 1.806 123.015 121.223 -0.023 0.000 2.416 123 L HA 0.264 4.532 4.340 -0.120 0.000 0.272 123 L C 1.051 177.929 176.870 0.014 0.000 1.161 123 L CA -0.492 54.353 54.840 0.008 0.000 0.845 123 L CB 0.285 42.341 42.059 -0.005 0.000 1.119 123 L HN 0.396 nan 8.230 nan 0.000 0.464 124 D N 1.179 121.598 120.400 0.031 0.000 2.433 124 D HA 0.043 4.611 4.640 -0.120 0.000 0.255 124 D C 0.681 176.999 176.300 0.031 0.000 1.226 124 D CA -0.448 53.567 54.000 0.025 0.000 1.015 124 D CB 0.644 41.459 40.800 0.024 0.000 1.091 124 D HN 0.483 nan 8.370 nan 0.000 0.527 125 E N -0.541 119.674 120.200 0.024 0.000 2.106 125 E HA -0.132 4.146 4.350 -0.120 0.000 0.192 125 E C 2.046 178.666 176.600 0.033 0.000 0.984 125 E CA 1.172 57.587 56.400 0.024 0.000 0.806 125 E CB -0.031 29.678 29.700 0.016 0.000 0.750 125 E HN 0.408 nan 8.360 nan 0.000 0.458 126 S N 1.230 116.949 115.700 0.032 0.000 2.353 126 S HA -0.226 4.171 4.470 -0.120 0.000 0.222 126 S C 1.978 176.611 174.600 0.056 0.000 1.035 126 S CA 1.205 59.425 58.200 0.034 0.000 1.025 126 S CB -0.290 62.925 63.200 0.025 0.000 0.902 126 S HN 0.279 nan 8.310 nan 0.000 0.440 127 Q N 0.851 120.698 119.800 0.078 0.000 2.096 127 Q HA -0.083 4.185 4.340 -0.120 0.000 0.204 127 Q C 2.523 178.654 176.000 0.218 0.000 0.982 127 Q CA 1.418 57.305 55.803 0.140 0.000 0.850 127 Q CB -0.432 28.394 28.738 0.148 0.000 0.901 127 Q HN 0.603 nan 8.270 nan 0.000 0.422 128 A N 1.128 124.037 122.820 0.148 0.000 1.940 128 A HA -0.160 4.088 4.320 -0.120 0.000 0.219 128 A C 2.301 179.969 177.584 0.140 0.000 1.176 128 A CA 1.641 53.762 52.037 0.140 0.000 0.631 128 A CB -0.787 18.245 19.000 0.053 0.000 0.814 128 A HN 0.414 nan 8.150 nan 0.000 0.446 129 A N -1.058 121.813 122.820 0.085 0.000 1.933 129 A HA -0.067 4.181 4.320 -0.120 0.000 0.218 129 A C 2.287 179.896 177.584 0.042 0.000 1.175 129 A CA 2.223 54.290 52.037 0.050 0.000 0.628 129 A CB -1.199 17.815 19.000 0.024 0.000 0.814 129 A HN 0.434 nan 8.150 nan 0.000 0.444 130 T N -1.470 113.110 114.554 0.044 0.000 2.708 130 T HA -0.208 4.070 4.350 -0.120 0.000 0.266 130 T C 1.497 176.160 174.700 -0.061 0.000 1.037 130 T CA 1.545 63.626 62.100 -0.032 0.000 1.146 130 T CB -0.361 68.468 68.868 -0.064 0.000 0.865 130 T HN 0.702 nan 8.240 nan 0.000 0.435 131 W N 1.429 122.709 121.300 -0.034 0.000 2.358 131 W HA 0.016 4.622 4.660 -0.091 0.000 0.303 131 W C 2.814 179.294 176.519 -0.065 0.000 1.208 131 W CA 0.828 58.149 57.345 -0.041 0.000 1.274 131 W CB -0.555 28.889 29.460 -0.028 0.000 1.138 131 W HN 0.223 nan 8.180 nan 0.000 0.515 132 A N 0.094 123.008 122.820 0.155 0.000 1.972 132 A HA -0.221 4.027 4.320 -0.120 0.000 0.219 132 A C 1.891 179.460 177.584 -0.026 0.000 1.169 132 A CA 1.785 53.844 52.037 0.037 0.000 0.635 132 A CB -0.591 18.414 19.000 0.009 0.000 0.810 132 A HN 0.308 nan 8.150 nan 0.000 0.446 133 K N -1.011 119.367 120.400 -0.036 0.000 2.026 133 K HA -0.114 4.134 4.320 -0.120 0.000 0.208 133 K C 1.942 178.492 176.600 -0.084 0.000 1.048 133 K CA 1.396 57.642 56.287 -0.068 0.000 0.929 133 K CB -0.354 32.094 32.500 -0.086 0.000 0.713 133 K HN 0.416 nan 8.250 nan 0.000 0.439 134 L N 0.963 122.115 121.223 -0.119 0.000 2.017 134 L HA -0.150 4.118 4.340 -0.120 0.000 0.208 134 L C 1.971 178.779 176.870 -0.103 0.000 1.073 134 L CA 1.546 56.299 54.840 -0.146 0.000 0.745 134 L CB -0.333 41.575 42.059 -0.253 0.000 0.894 134 L HN -0.103 nan 8.230 nan 0.000 0.432 135 V N -0.164 119.714 119.914 -0.060 0.000 2.427 135 V HA -0.228 3.820 4.120 -0.120 0.000 0.248 135 V C 2.247 178.215 176.094 -0.210 0.000 1.051 135 V CA 1.746 63.985 62.300 -0.102 0.000 1.048 135 V CB -0.809 30.979 31.823 -0.059 0.000 0.666 135 V HN 0.428 nan 8.190 nan 0.000 0.456 136 D N -0.793 119.496 120.400 -0.186 0.000 2.144 136 D HA -0.195 4.373 4.640 -0.120 0.000 0.199 136 D C 2.018 178.215 176.300 -0.173 0.000 0.984 136 D CA 1.718 55.600 54.000 -0.197 0.000 0.834 136 D CB -0.277 40.440 40.800 -0.138 0.000 0.955 136 D HN 0.629 nan 8.370 nan 0.000 0.465 137 H N 0.496 119.436 119.070 -0.217 0.000 2.290 137 H HA -0.110 4.373 4.556 -0.122 0.000 0.298 137 H C 2.017 177.160 175.328 -0.308 0.000 1.087 137 H CA 2.545 58.458 56.048 -0.225 0.000 1.291 137 H CB -0.131 29.505 29.762 -0.210 0.000 1.369 137 H HN 0.058 nan 8.280 nan 0.000 0.492 138 V N -1.626 118.028 119.914 -0.434 0.000 2.667 138 V HA -0.171 3.876 4.120 -0.120 0.000 0.252 138 V C 1.972 177.674 176.094 -0.653 0.000 1.065 138 V CA 1.453 63.265 62.300 -0.814 0.000 1.083 138 V CB -1.209 29.601 31.823 -1.687 0.000 0.692 138 V HN 0.317 nan 8.190 nan 0.000 0.468 139 Y N 2.743 122.637 120.300 -0.677 0.000 2.242 139 Y HA 0.137 4.614 4.550 -0.123 0.000 0.291 139 Y C 2.728 178.206 175.900 -0.704 0.000 1.137 139 Y CA 1.374 59.032 58.100 -0.737 0.000 1.181 139 Y CB -1.051 36.933 38.460 -0.793 0.000 0.989 139 Y HN 0.339 nan 8.280 nan 0.000 0.527 140 G N -0.180 108.378 108.800 -0.403 0.000 2.422 140 G HA2 -0.238 3.650 3.960 -0.120 0.000 0.218 140 G HA3 -0.238 3.650 3.960 -0.120 0.000 0.218 140 G C 1.734 176.488 174.900 -0.244 0.000 1.146 140 G CA 1.202 46.120 45.100 -0.302 0.000 0.769 140 G HN 0.413 nan 8.290 nan 0.000 0.547 141 I N 0.457 120.838 120.570 -0.315 0.000 2.202 141 I HA -0.103 3.994 4.170 -0.120 0.000 0.242 141 I C 2.647 178.702 176.117 -0.104 0.000 1.091 141 I CA 0.720 61.906 61.300 -0.190 0.000 1.368 141 I CB -0.196 37.708 38.000 -0.160 0.000 1.058 141 I HN 0.137 nan 8.210 nan 0.000 0.410 142 I N 0.099 120.568 120.570 -0.168 0.000 2.163 142 I HA -0.305 3.793 4.170 -0.120 0.000 0.243 142 I C 2.296 178.432 176.117 0.032 0.000 1.085 142 I CA 1.528 62.747 61.300 -0.136 0.000 1.347 142 I CB -0.395 37.333 38.000 -0.453 0.000 1.044 142 I HN 0.112 nan 8.210 nan 0.000 0.408 143 F N 1.698 121.490 119.950 -0.263 0.000 2.365 143 F HA -0.130 4.325 4.527 -0.120 0.000 0.300 143 F C 2.351 178.090 175.800 -0.102 0.000 1.090 143 F CA 0.970 58.868 58.000 -0.170 0.000 1.408 143 F CB -0.783 38.141 39.000 -0.127 0.000 1.060 143 F HN 0.201 nan 8.300 nan 0.000 0.534 144 K N -0.167 120.281 120.400 0.078 0.000 2.439 144 K HA 0.181 4.429 4.320 -0.120 0.000 0.197 144 K C 1.719 178.326 176.600 0.011 0.000 1.041 144 K CA 1.048 57.351 56.287 0.028 0.000 0.970 144 K CB -0.313 32.188 32.500 0.000 0.000 0.773 144 K HN 0.078 nan 8.250 nan 0.000 0.479 145 A N 1.823 124.650 122.820 0.012 0.000 2.178 145 A HA 0.236 4.484 4.320 -0.120 0.000 0.211 145 A C 1.002 178.587 177.584 0.001 0.000 1.157 145 A CA -0.047 51.994 52.037 0.008 0.000 0.780 145 A CB -0.349 18.661 19.000 0.016 0.000 0.828 145 A HN 0.511 nan 8.150 nan 0.000 0.476 146 I N -2.741 117.818 120.570 -0.017 0.000 2.865 146 I HA 0.599 4.696 4.170 -0.120 0.000 0.302 146 I C -1.117 174.955 176.117 -0.075 0.000 1.140 146 I CA -1.292 59.986 61.300 -0.038 0.000 1.021 146 I CB 1.898 39.877 38.000 -0.034 0.000 1.233 146 I HN 0.074 nan 8.210 nan 0.000 0.427 147 D N 1.814 122.176 120.400 -0.063 0.000 2.433 147 D HA 0.148 4.715 4.640 -0.120 0.000 0.255 147 D C 0.369 176.600 176.300 -0.115 0.000 1.226 147 D CA -0.176 53.779 54.000 -0.074 0.000 1.015 147 D CB 0.469 41.243 40.800 -0.043 0.000 1.091 147 D HN 0.570 nan 8.370 nan 0.000 0.527 148 D N -0.971 119.368 120.400 -0.102 0.000 2.221 148 D HA -0.117 4.451 4.640 -0.120 0.000 0.204 148 D C 0.722 176.969 176.300 -0.087 0.000 0.982 148 D CA 1.015 54.945 54.000 -0.117 0.000 0.857 148 D CB -0.096 40.662 40.800 -0.069 0.000 0.934 148 D HN 0.414 nan 8.370 nan 0.000 0.475 149 D N -1.076 119.291 120.400 -0.055 0.000 2.339 149 D HA 0.133 4.701 4.640 -0.120 0.000 0.217 149 D C 1.472 177.757 176.300 -0.024 0.000 1.050 149 D CA 0.688 54.668 54.000 -0.033 0.000 0.856 149 D CB 0.805 41.591 40.800 -0.022 0.000 0.922 149 D HN 0.277 nan 8.370 nan 0.000 0.518 150 G N 1.241 110.025 108.800 -0.028 0.000 2.157 150 G HA2 -0.261 3.627 3.960 -0.120 0.000 0.239 150 G HA3 -0.261 3.627 3.960 -0.120 0.000 0.239 150 G C 0.120 175.030 174.900 0.016 0.000 0.982 150 G CA -0.259 44.849 45.100 0.013 0.000 0.650 150 G HN 0.339 nan 8.290 nan 0.000 0.527 151 N N 0.577 119.275 118.700 -0.004 0.000 2.445 151 N HA 0.597 5.265 4.740 -0.120 0.000 0.264 151 N C 0.665 176.175 175.510 -0.000 0.000 1.227 151 N CA -0.014 53.035 53.050 -0.001 0.000 0.963 151 N CB 0.695 39.177 38.487 -0.008 0.000 1.188 151 N HN 0.642 nan 8.380 nan 0.000 0.491 152 A N 0.828 123.650 122.820 0.003 0.000 2.540 152 A HA -0.016 4.232 4.320 -0.120 0.000 0.239 152 A C 0.681 178.263 177.584 -0.005 0.000 1.061 152 A CA 0.188 52.227 52.037 0.003 0.000 0.758 152 A CB 0.038 19.040 19.000 0.004 0.000 0.991 152 A HN 0.658 nan 8.150 nan 0.000 0.502 153 K N 0.000 120.396 120.400 -0.006 0.000 2.780 153 K HA 0.000 4.248 4.320 -0.120 0.000 0.191 153 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 153 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543