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 1hga_1_D 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 0.000 176.003 176.094 -0.152 0.000 1.182 1 V CA 0.000 62.155 62.300 -0.242 0.000 1.235 1 V CB 0.000 31.735 31.823 -0.147 0.000 1.184 2 H N 4.821 123.869 119.070 -0.037 0.000 3.067 2 H HA 0.685 5.242 4.556 0.001 0.000 0.265 2 H C -0.444 174.859 175.328 -0.043 0.000 1.234 2 H CA -0.208 55.818 56.048 -0.037 0.000 1.452 2 H CB 0.914 30.660 29.762 -0.027 0.000 1.527 2 H HN 0.569 nan 8.280 nan 0.000 0.486 3 L N 1.890 123.152 121.223 0.065 0.000 2.334 3 L HA 0.254 4.596 4.340 0.002 0.000 0.276 3 L C 0.870 177.740 176.870 0.000 0.000 1.014 3 L CA -0.350 54.491 54.840 0.002 0.000 0.815 3 L CB 1.949 43.978 42.059 -0.049 0.000 1.268 3 L HN 0.414 nan 8.230 nan 0.000 0.428 4 T N 3.431 117.976 114.554 -0.014 0.000 2.766 4 T HA 0.166 4.518 4.350 0.002 0.000 0.295 4 T C -1.903 172.779 174.700 -0.030 0.000 1.024 4 T CA -0.549 61.539 62.100 -0.020 0.000 1.018 4 T CB 0.787 69.642 68.868 -0.022 0.000 1.002 4 T HN 0.477 nan 8.240 nan 0.000 0.532 5 P HA 0.173 nan 4.420 nan 0.000 0.239 5 P C 0.905 178.186 177.300 -0.032 0.000 1.188 5 P CA 0.342 63.424 63.100 -0.031 0.000 0.794 5 P CB 0.323 32.007 31.700 -0.026 0.000 0.937 6 E N -0.103 120.079 120.200 -0.029 0.000 2.230 6 E HA -0.060 4.292 4.350 0.002 0.000 0.192 6 E C 1.833 178.410 176.600 -0.038 0.000 0.987 6 E CA 0.762 57.146 56.400 -0.028 0.000 0.841 6 E CB -0.329 29.358 29.700 -0.022 0.000 0.783 6 E HN 0.260 nan 8.360 nan 0.000 0.481 7 E N 0.306 120.478 120.200 -0.046 0.000 2.028 7 E HA -0.131 4.221 4.350 0.002 0.000 0.190 7 E C 1.766 178.310 176.600 -0.093 0.000 0.984 7 E CA 1.024 57.384 56.400 -0.067 0.000 0.800 7 E CB 0.051 29.715 29.700 -0.060 0.000 0.758 7 E HN 0.198 nan 8.360 nan 0.000 0.448 8 K N 0.755 121.107 120.400 -0.080 0.000 2.148 8 K HA -0.071 4.250 4.320 0.002 0.000 0.204 8 K C 2.346 178.904 176.600 -0.070 0.000 1.050 8 K CA 1.435 57.666 56.287 -0.092 0.000 0.942 8 K CB -0.312 32.142 32.500 -0.076 0.000 0.724 8 K HN 0.015 nan 8.250 nan 0.000 0.446 9 S N 1.436 117.107 115.700 -0.047 0.000 2.399 9 S HA -0.066 4.405 4.470 0.002 0.000 0.231 9 S C 2.273 176.864 174.600 -0.016 0.000 1.022 9 S CA 0.832 59.017 58.200 -0.026 0.000 0.983 9 S CB -0.187 63.001 63.200 -0.019 0.000 0.803 9 S HN 0.377 nan 8.310 nan 0.000 0.480 10 A N 0.690 123.492 122.820 -0.030 0.000 2.021 10 A HA 0.336 4.657 4.320 0.002 0.000 0.216 10 A C 2.280 179.866 177.584 0.003 0.000 1.163 10 A CA 0.851 52.882 52.037 -0.010 0.000 0.676 10 A CB -0.623 18.362 19.000 -0.024 0.000 0.818 10 A HN 0.426 nan 8.150 nan 0.000 0.453 11 V N -0.725 119.128 119.914 -0.101 0.000 2.270 11 V HA -0.198 3.923 4.120 0.002 0.000 0.245 11 V C 2.739 178.872 176.094 0.064 0.000 1.043 11 V CA 2.520 64.672 62.300 -0.246 0.000 1.014 11 V CB -1.012 30.542 31.823 -0.449 0.000 0.645 11 V HN 0.545 nan 8.190 nan 0.000 0.447 12 T N 0.211 114.787 114.554 0.037 0.000 2.665 12 T HA -0.236 4.115 4.350 0.002 0.000 0.268 12 T C 1.938 176.736 174.700 0.164 0.000 1.035 12 T CA 1.908 64.075 62.100 0.112 0.000 1.151 12 T CB -0.398 68.489 68.868 0.031 0.000 0.862 12 T HN 0.564 nan 8.240 nan 0.000 0.438 13 A N 0.288 123.169 122.820 0.102 0.000 1.969 13 A HA 0.083 4.405 4.320 0.002 0.000 0.218 13 A C 2.203 179.829 177.584 0.071 0.000 1.169 13 A CA 1.194 53.278 52.037 0.077 0.000 0.635 13 A CB -0.523 18.502 19.000 0.043 0.000 0.810 13 A HN 0.525 nan 8.150 nan 0.000 0.445 14 L N -2.124 119.162 121.223 0.106 0.000 2.249 14 L HA 0.071 4.413 4.340 0.002 0.000 0.207 14 L C 2.198 179.080 176.870 0.019 0.000 1.090 14 L CA 0.592 55.391 54.840 -0.069 0.000 0.802 14 L CB -0.267 41.724 42.059 -0.113 0.000 0.947 14 L HN 0.665 nan 8.230 nan 0.000 0.453 15 W N 0.836 122.200 121.300 0.107 0.000 2.350 15 W HA -0.167 4.495 4.660 0.003 0.000 0.289 15 W C 1.796 178.384 176.519 0.114 0.000 1.215 15 W CA 1.372 58.818 57.345 0.168 0.000 1.236 15 W CB -0.190 29.405 29.460 0.226 0.000 1.130 15 W HN 0.389 nan 8.180 nan 0.000 0.541 16 G N 0.810 109.673 108.800 0.105 0.000 2.470 16 G HA2 -0.276 3.685 3.960 0.002 0.000 0.220 16 G HA3 -0.276 3.685 3.960 0.002 0.000 0.220 16 G C 1.307 176.192 174.900 -0.024 0.000 1.121 16 G CA 0.827 45.947 45.100 0.034 0.000 0.766 16 G HN 0.368 nan 8.290 nan 0.000 0.553 17 K N 0.362 120.756 120.400 -0.009 0.000 2.397 17 K HA 0.325 4.646 4.320 0.002 0.000 0.202 17 K C -0.273 176.374 176.600 0.078 0.000 1.022 17 K CA -0.274 56.062 56.287 0.083 0.000 1.141 17 K CB 1.046 33.686 32.500 0.234 0.000 0.857 17 K HN 0.105 nan 8.250 nan 0.000 0.514 18 V N 2.730 122.532 119.914 -0.187 0.000 2.546 18 V HA 0.059 4.180 4.120 0.002 0.000 0.284 18 V C 0.153 176.040 176.094 -0.345 0.000 1.050 18 V CA -0.929 61.136 62.300 -0.391 0.000 0.981 18 V CB 1.160 32.400 31.823 -0.972 0.000 0.990 18 V HN 0.311 nan 8.190 nan 0.000 0.474 19 N N 4.378 122.899 118.700 -0.299 0.000 2.645 19 N HA 0.137 4.878 4.740 0.002 0.000 0.233 19 N C 0.686 176.059 175.510 -0.228 0.000 1.058 19 N CA -0.079 52.852 53.050 -0.197 0.000 0.942 19 N CB 1.420 39.832 38.487 -0.125 0.000 1.210 19 N HN 0.374 nan 8.380 nan 0.000 0.512 20 V N 3.095 122.890 119.914 -0.200 0.000 2.324 20 V HA -0.286 3.835 4.120 0.002 0.000 0.250 20 V C 1.375 177.427 176.094 -0.069 0.000 1.060 20 V CA 1.894 64.122 62.300 -0.121 0.000 1.042 20 V CB -0.479 31.342 31.823 -0.003 0.000 0.650 20 V HN 0.566 nan 8.190 nan 0.000 0.450 21 D N 0.411 120.776 120.400 -0.057 0.000 2.242 21 D HA -0.249 4.393 4.640 0.002 0.000 0.193 21 D C 2.179 178.449 176.300 -0.051 0.000 1.005 21 D CA 2.118 56.095 54.000 -0.038 0.000 0.856 21 D CB -0.390 40.391 40.800 -0.031 0.000 1.001 21 D HN 0.764 nan 8.370 nan 0.000 0.452 22 E N 0.246 120.407 120.200 -0.066 0.000 2.208 22 E HA -0.076 4.276 4.350 0.002 0.000 0.193 22 E C 2.127 178.674 176.600 -0.088 0.000 0.988 22 E CA 0.618 56.982 56.400 -0.060 0.000 0.828 22 E CB -0.185 29.492 29.700 -0.039 0.000 0.763 22 E HN 0.106 nan 8.360 nan 0.000 0.478 23 V N 1.612 121.434 119.914 -0.154 0.000 2.453 23 V HA -0.114 4.007 4.120 0.002 0.000 0.247 23 V C 2.382 178.411 176.094 -0.109 0.000 1.048 23 V CA 1.934 64.121 62.300 -0.189 0.000 1.049 23 V CB -0.483 31.152 31.823 -0.314 0.000 0.672 23 V HN 0.522 nan 8.190 nan 0.000 0.457 24 G N -0.230 108.526 108.800 -0.074 0.000 2.421 24 G HA2 -0.088 3.873 3.960 0.002 0.000 0.217 24 G HA3 -0.088 3.873 3.960 0.002 0.000 0.217 24 G C 1.606 176.480 174.900 -0.044 0.000 1.143 24 G CA 0.795 45.869 45.100 -0.045 0.000 0.784 24 G HN 0.564 nan 8.290 nan 0.000 0.541 25 G N 0.575 109.351 108.800 -0.039 0.000 2.422 25 G HA2 -0.140 3.821 3.960 0.002 0.000 0.218 25 G HA3 -0.140 3.821 3.960 0.002 0.000 0.218 25 G C 1.566 176.447 174.900 -0.031 0.000 1.146 25 G CA 1.261 46.344 45.100 -0.027 0.000 0.769 25 G HN 0.509 nan 8.290 nan 0.000 0.547 26 E N 0.570 120.748 120.200 -0.038 0.000 2.072 26 E HA 0.127 4.478 4.350 0.002 0.000 0.190 26 E C 2.697 179.272 176.600 -0.042 0.000 0.982 26 E CA 1.259 57.640 56.400 -0.032 0.000 0.803 26 E CB -0.364 29.323 29.700 -0.021 0.000 0.755 26 E HN 0.269 nan 8.360 nan 0.000 0.453 27 A N 0.558 123.346 122.820 -0.053 0.000 1.858 27 A HA -0.136 4.185 4.320 0.002 0.000 0.216 27 A C 2.189 179.748 177.584 -0.042 0.000 1.190 27 A CA 1.504 53.508 52.037 -0.054 0.000 0.617 27 A CB -0.916 18.039 19.000 -0.075 0.000 0.827 27 A HN 0.379 nan 8.150 nan 0.000 0.443 28 L N 0.073 121.270 121.223 -0.043 0.000 2.083 28 L HA -0.002 4.340 4.340 0.002 0.000 0.209 28 L C 2.415 179.244 176.870 -0.068 0.000 1.083 28 L CA 2.078 56.889 54.840 -0.047 0.000 0.752 28 L CB -0.913 41.121 42.059 -0.042 0.000 0.899 28 L HN 0.339 nan 8.230 nan 0.000 0.433 29 G N -1.056 107.711 108.800 -0.055 0.000 2.421 29 G HA2 -0.263 3.699 3.960 0.002 0.000 0.216 29 G HA3 -0.263 3.699 3.960 0.002 0.000 0.216 29 G C 1.790 176.652 174.900 -0.064 0.000 1.171 29 G CA 0.681 45.748 45.100 -0.056 0.000 0.775 29 G HN 0.334 nan 8.290 nan 0.000 0.543 30 R N -0.686 119.778 120.500 -0.061 0.000 2.096 30 R HA -0.006 4.336 4.340 0.002 0.000 0.235 30 R C 2.481 178.734 176.300 -0.078 0.000 1.127 30 R CA 1.021 57.074 56.100 -0.077 0.000 0.968 30 R CB -0.443 29.814 30.300 -0.071 0.000 0.861 30 R HN 0.367 nan 8.270 nan 0.000 0.440 31 L N 0.673 121.878 121.223 -0.030 0.000 1.970 31 L HA -0.202 4.139 4.340 0.002 0.000 0.212 31 L C 1.810 178.658 176.870 -0.037 0.000 1.071 31 L CA 1.751 56.610 54.840 0.031 0.000 0.751 31 L CB -0.488 41.594 42.059 0.038 0.000 0.889 31 L HN 0.072 nan 8.230 nan 0.000 0.432 32 L N -1.229 119.956 121.223 -0.062 0.000 2.079 32 L HA -0.185 4.156 4.340 0.002 0.000 0.210 32 L C 2.418 179.231 176.870 -0.094 0.000 1.081 32 L CA 1.380 56.179 54.840 -0.068 0.000 0.752 32 L CB -1.014 40.995 42.059 -0.083 0.000 0.896 32 L HN 0.134 nan 8.230 nan 0.000 0.433 33 V N -1.828 118.020 119.914 -0.110 0.000 2.407 33 V HA -0.142 3.980 4.120 0.002 0.000 0.245 33 V C 2.248 178.214 176.094 -0.213 0.000 1.041 33 V CA 1.081 63.305 62.300 -0.127 0.000 1.040 33 V CB 0.018 31.777 31.823 -0.106 0.000 0.671 33 V HN 0.212 nan 8.190 nan 0.000 0.455 34 V N -1.600 118.114 119.914 -0.333 0.000 2.488 34 V HA -0.056 4.066 4.120 0.002 0.000 0.246 34 V C 0.689 176.247 176.094 -0.893 0.000 1.046 34 V CA 1.138 63.062 62.300 -0.626 0.000 1.053 34 V CB -0.489 30.863 31.823 -0.784 0.000 0.679 34 V HN 0.592 nan 8.190 nan 0.000 0.458 35 Y N 0.302 120.332 120.300 -0.450 0.000 2.748 35 Y HA 0.408 4.960 4.550 0.003 0.000 0.359 35 Y C -1.806 173.532 175.900 -0.936 0.000 1.030 35 Y CA -3.100 54.333 58.100 -1.112 0.000 1.169 35 Y CB 0.387 38.197 38.460 -1.083 0.000 1.127 35 Y HN 0.142 nan 8.280 nan 0.000 0.644 36 P HA -0.183 nan 4.420 nan 0.000 0.223 36 P C 1.040 178.367 177.300 0.044 0.000 1.144 36 P CA 1.469 64.515 63.100 -0.090 0.000 0.783 36 P CB -0.083 31.645 31.700 0.046 0.000 0.771 37 W N 0.536 121.904 121.300 0.113 0.000 2.678 37 W HA 0.026 4.688 4.660 0.003 0.000 0.256 37 W C 1.438 178.017 176.519 0.100 0.000 1.280 37 W CA 1.270 58.657 57.345 0.069 0.000 1.345 37 W CB -2.262 27.230 29.460 0.053 0.000 1.118 37 W HN -0.092 nan 8.180 nan 0.000 0.629 38 T N -1.818 112.694 114.554 -0.069 0.000 3.113 38 T HA -0.093 4.259 4.350 0.002 0.000 0.263 38 T C 1.465 176.412 174.700 0.411 0.000 1.143 38 T CA 1.186 63.413 62.100 0.211 0.000 1.090 38 T CB -0.378 68.536 68.868 0.077 0.000 0.922 38 T HN 0.447 nan 8.240 nan 0.000 0.521 39 Q N 0.942 120.887 119.800 0.241 0.000 2.378 39 Q HA -0.002 4.340 4.340 0.002 0.000 0.205 39 Q C 2.551 178.625 176.000 0.123 0.000 0.954 39 Q CA 0.626 56.598 55.803 0.282 0.000 0.901 39 Q CB -0.162 28.660 28.738 0.140 0.000 0.981 39 Q HN 0.736 nan 8.270 nan 0.000 0.483 40 R N -0.042 120.409 120.500 -0.082 0.000 2.211 40 R HA -0.152 4.189 4.340 0.002 0.000 0.240 40 R C 0.864 176.844 176.300 -0.533 0.000 1.144 40 R CA 1.436 57.334 56.100 -0.337 0.000 0.992 40 R CB -0.431 29.555 30.300 -0.524 0.000 0.869 40 R HN 0.202 nan 8.270 nan 0.000 0.462 41 F N -0.348 119.373 119.950 -0.381 0.000 2.776 41 F HA 0.255 4.783 4.527 0.001 0.000 0.300 41 F C 0.342 175.507 175.800 -1.058 0.000 1.116 41 F CA -0.112 57.428 58.000 -0.766 0.000 1.375 41 F CB 0.365 38.725 39.000 -1.067 0.000 1.109 41 F HN -0.121 nan 8.300 nan 0.000 0.585 42 F N -0.447 119.408 119.950 -0.158 0.000 2.818 42 F HA 0.277 4.805 4.527 0.002 0.000 0.369 42 F C 1.118 176.819 175.800 -0.165 0.000 1.327 42 F CA -0.915 56.833 58.000 -0.420 0.000 1.211 42 F CB -0.581 37.981 39.000 -0.730 0.000 1.036 42 F HN -0.066 nan 8.300 nan 0.000 0.510 43 E N 0.166 120.393 120.200 0.045 0.000 2.153 43 E HA -0.178 4.173 4.350 0.002 0.000 0.194 43 E C 2.155 178.841 176.600 0.144 0.000 0.988 43 E CA 1.560 58.008 56.400 0.081 0.000 0.811 43 E CB -0.094 29.624 29.700 0.029 0.000 0.746 43 E HN 0.400 nan 8.360 nan 0.000 0.466 44 S N 0.078 115.891 115.700 0.188 0.000 2.555 44 S HA -0.037 4.434 4.470 0.002 0.000 0.230 44 S C 1.366 176.215 174.600 0.416 0.000 0.978 44 S CA 0.173 58.523 58.200 0.251 0.000 0.934 44 S CB -0.201 63.140 63.200 0.236 0.000 0.766 44 S HN 0.081 nan 8.310 nan 0.000 0.533 45 F N 2.588 122.607 119.950 0.116 0.000 2.710 45 F HA 0.403 4.932 4.527 0.003 0.000 0.298 45 F C 1.929 177.766 175.800 0.062 0.000 1.137 45 F CA -0.244 57.814 58.000 0.098 0.000 1.444 45 F CB -0.540 38.529 39.000 0.116 0.000 1.111 45 F HN 0.527 nan 8.300 nan 0.000 0.580 46 G N -0.084 108.863 108.800 0.244 0.000 2.445 46 G HA2 -0.221 3.741 3.960 0.002 0.000 0.212 46 G HA3 -0.221 3.741 3.960 0.002 0.000 0.212 46 G C -0.982 173.989 174.900 0.119 0.000 1.217 46 G CA -0.447 44.735 45.100 0.137 0.000 1.002 46 G HN 0.142 nan 8.290 nan 0.000 0.574 47 D N 0.804 121.254 120.400 0.083 0.000 2.371 47 D HA 0.497 5.139 4.640 0.002 0.000 0.256 47 D C 1.139 177.479 176.300 0.067 0.000 1.193 47 D CA 0.236 54.274 54.000 0.063 0.000 0.881 47 D CB 0.319 41.145 40.800 0.043 0.000 1.143 47 D HN 0.510 nan 8.370 nan 0.000 0.473 48 L N 2.794 124.054 121.223 0.061 0.000 3.358 48 L HA 0.105 4.447 4.340 0.002 0.000 0.301 48 L C 1.692 178.581 176.870 0.032 0.000 1.276 48 L CA -0.180 54.690 54.840 0.050 0.000 1.028 48 L CB 0.267 42.364 42.059 0.064 0.000 1.421 48 L HN 0.363 nan 8.230 nan 0.000 0.604 49 S N -1.450 114.268 115.700 0.030 0.000 2.481 49 S HA 0.020 4.491 4.470 0.002 0.000 0.231 49 S C 0.879 175.486 174.600 0.011 0.000 0.996 49 S CA 0.663 58.876 58.200 0.021 0.000 0.942 49 S CB -0.471 62.742 63.200 0.021 0.000 0.768 49 S HN 0.421 nan 8.310 nan 0.000 0.520 50 T N -1.509 113.050 114.554 0.008 0.000 2.883 50 T HA 0.527 4.879 4.350 0.002 0.000 0.296 50 T C -2.793 171.902 174.700 -0.009 0.000 1.117 50 T CA -1.753 60.346 62.100 -0.002 0.000 1.006 50 T CB 1.529 70.396 68.868 -0.002 0.000 1.191 50 T HN -0.255 nan 8.240 nan 0.000 0.508 51 P HA -0.063 nan 4.420 nan 0.000 0.218 51 P C 0.867 178.154 177.300 -0.021 0.000 1.149 51 P CA 1.035 64.118 63.100 -0.028 0.000 0.817 51 P CB 0.077 31.754 31.700 -0.038 0.000 0.785 52 D N -0.290 120.102 120.400 -0.015 0.000 2.137 52 D HA -0.066 4.575 4.640 0.002 0.000 0.202 52 D C 2.022 178.320 176.300 -0.004 0.000 0.970 52 D CA 1.234 55.228 54.000 -0.011 0.000 0.837 52 D CB -0.763 40.032 40.800 -0.009 0.000 0.981 52 D HN 0.070 nan 8.370 nan 0.000 0.475 53 A N 1.430 124.251 122.820 0.001 0.000 1.892 53 A HA -0.173 4.148 4.320 0.002 0.000 0.218 53 A C 2.608 180.201 177.584 0.014 0.000 1.188 53 A CA 1.671 53.714 52.037 0.010 0.000 0.631 53 A CB -0.895 18.114 19.000 0.015 0.000 0.822 53 A HN 0.156 nan 8.150 nan 0.000 0.447 54 V N -0.324 119.594 119.914 0.007 0.000 2.307 54 V HA -0.252 3.869 4.120 0.002 0.000 0.245 54 V C 2.658 178.751 176.094 -0.002 0.000 1.045 54 V CA 1.909 64.213 62.300 0.005 0.000 1.024 54 V CB -0.713 31.102 31.823 -0.013 0.000 0.651 54 V HN 0.484 nan 8.190 nan 0.000 0.449 55 M N 0.778 120.371 119.600 -0.011 0.000 2.175 55 M HA -0.019 4.462 4.480 0.002 0.000 0.264 55 M C 2.155 178.449 176.300 -0.009 0.000 1.063 55 M CA 1.997 57.288 55.300 -0.015 0.000 1.119 55 M CB -1.643 30.945 32.600 -0.019 0.000 1.377 55 M HN 0.447 nan 8.290 nan 0.000 0.415 56 G N -0.030 108.767 108.800 -0.006 0.000 3.042 56 G HA2 -0.084 3.877 3.960 0.002 0.000 0.212 56 G HA3 -0.084 3.877 3.960 0.002 0.000 0.212 56 G C 0.599 175.497 174.900 -0.003 0.000 1.166 56 G CA -0.218 44.879 45.100 -0.006 0.000 0.767 56 G HN 0.413 nan 8.290 nan 0.000 0.546 57 N N 1.527 120.231 118.700 0.006 0.000 2.452 57 N HA 0.105 4.846 4.740 0.002 0.000 0.266 57 N C -1.098 174.407 175.510 -0.009 0.000 1.175 57 N CA -1.833 51.222 53.050 0.009 0.000 0.945 57 N CB 2.048 40.560 38.487 0.042 0.000 1.063 57 N HN -0.043 nan 8.380 nan 0.000 0.472 58 P HA -0.148 nan 4.420 nan 0.000 0.221 58 P C 0.568 177.805 177.300 -0.106 0.000 1.145 58 P CA 1.214 64.281 63.100 -0.055 0.000 0.795 58 P CB 0.459 32.126 31.700 -0.055 0.000 0.775 59 K N -0.279 120.014 120.400 -0.178 0.000 2.076 59 K HA 0.015 4.336 4.320 0.002 0.000 0.204 59 K C 2.247 178.699 176.600 -0.247 0.000 1.051 59 K CA 0.667 56.673 56.287 -0.467 0.000 0.949 59 K CB -1.159 30.733 32.500 -1.014 0.000 0.726 59 K HN 0.075 nan 8.250 nan 0.000 0.443 60 V N 2.337 122.272 119.914 0.036 0.000 2.255 60 V HA -0.285 3.837 4.120 0.002 0.000 0.247 60 V C 2.597 178.750 176.094 0.097 0.000 1.051 60 V CA 1.893 64.298 62.300 0.174 0.000 1.018 60 V CB -0.461 31.416 31.823 0.090 0.000 0.641 60 V HN 0.343 nan 8.190 nan 0.000 0.445 61 K N -0.169 120.248 120.400 0.028 0.000 2.001 61 K HA -0.231 4.090 4.320 0.002 0.000 0.214 61 K C 2.208 178.818 176.600 0.016 0.000 1.050 61 K CA 1.879 58.171 56.287 0.008 0.000 0.934 61 K CB -0.469 32.024 32.500 -0.010 0.000 0.718 61 K HN 0.451 nan 8.250 nan 0.000 0.443 62 A N -0.096 122.728 122.820 0.007 0.000 1.969 62 A HA -0.202 4.119 4.320 0.002 0.000 0.218 62 A C 1.913 179.545 177.584 0.079 0.000 1.169 62 A CA 1.884 53.932 52.037 0.018 0.000 0.635 62 A CB -0.767 18.224 19.000 -0.015 0.000 0.810 62 A HN 0.520 nan 8.150 nan 0.000 0.445 63 H N -0.346 118.749 119.070 0.043 0.000 2.389 63 H HA 0.036 4.593 4.556 0.002 0.000 0.299 63 H C 2.164 177.566 175.328 0.123 0.000 1.081 63 H CA 1.574 57.720 56.048 0.163 0.000 1.345 63 H CB -0.526 29.486 29.762 0.417 0.000 1.393 63 H HN 0.327 nan 8.280 nan 0.000 0.520 64 G N 0.775 109.586 108.800 0.018 0.000 2.459 64 G HA2 -0.286 3.675 3.960 0.002 0.000 0.217 64 G HA3 -0.286 3.675 3.960 0.002 0.000 0.217 64 G C 1.775 176.645 174.900 -0.049 0.000 1.183 64 G CA 0.684 45.756 45.100 -0.047 0.000 0.776 64 G HN 0.297 nan 8.290 nan 0.000 0.552 65 K N 0.845 121.236 120.400 -0.016 0.000 2.152 65 K HA -0.102 4.220 4.320 0.002 0.000 0.206 65 K C 2.378 178.991 176.600 0.021 0.000 1.048 65 K CA 1.422 57.713 56.287 0.006 0.000 0.933 65 K CB -0.226 32.280 32.500 0.010 0.000 0.721 65 K HN 0.405 nan 8.250 nan 0.000 0.447 66 K N 0.428 120.824 120.400 -0.007 0.000 2.025 66 K HA -0.084 4.237 4.320 0.002 0.000 0.207 66 K C 2.037 178.636 176.600 -0.002 0.000 1.049 66 K CA 1.067 57.359 56.287 0.009 0.000 0.933 66 K CB 0.012 32.527 32.500 0.026 0.000 0.714 66 K HN -0.092 nan 8.250 nan 0.000 0.438 67 V N 1.984 121.828 119.914 -0.115 0.000 2.261 67 V HA -0.252 3.869 4.120 0.002 0.000 0.246 67 V C 2.426 178.566 176.094 0.077 0.000 1.047 67 V CA 1.296 63.563 62.300 -0.054 0.000 1.015 67 V CB -0.375 31.352 31.823 -0.160 0.000 0.642 67 V HN 0.408 nan 8.190 nan 0.000 0.446 68 L N 0.676 121.946 121.223 0.078 0.000 2.131 68 L HA -0.075 4.266 4.340 0.002 0.000 0.210 68 L C 2.437 179.494 176.870 0.311 0.000 1.092 68 L CA 2.257 57.208 54.840 0.184 0.000 0.759 68 L CB -1.732 40.392 42.059 0.107 0.000 0.903 68 L HN 0.432 nan 8.230 nan 0.000 0.435 69 G N -0.968 107.956 108.800 0.208 0.000 2.404 69 G HA2 -0.211 3.750 3.960 0.002 0.000 0.215 69 G HA3 -0.211 3.750 3.960 0.002 0.000 0.215 69 G C 1.658 176.701 174.900 0.237 0.000 1.174 69 G CA 0.765 45.992 45.100 0.211 0.000 0.780 69 G HN 0.501 nan 8.290 nan 0.000 0.537 70 A N 0.083 123.036 122.820 0.222 0.000 1.969 70 A HA 0.163 4.484 4.320 0.002 0.000 0.218 70 A C 2.093 179.876 177.584 0.332 0.000 1.169 70 A CA 1.277 53.467 52.037 0.255 0.000 0.635 70 A CB -0.462 18.693 19.000 0.258 0.000 0.810 70 A HN 0.370 nan 8.150 nan 0.000 0.445 71 F N 0.762 120.799 119.950 0.144 0.000 2.069 71 F HA -0.186 4.342 4.527 0.001 0.000 0.298 71 F C 2.657 178.481 175.800 0.040 0.000 1.113 71 F CA 1.895 59.936 58.000 0.069 0.000 1.214 71 F CB -0.586 38.409 39.000 -0.008 0.000 0.978 71 F HN 0.220 nan 8.300 nan 0.000 0.474 72 S N -0.123 115.780 115.700 0.338 0.000 2.393 72 S HA -0.389 4.082 4.470 0.002 0.000 0.234 72 S C 1.832 176.480 174.600 0.081 0.000 1.064 72 S CA 2.186 60.554 58.200 0.280 0.000 1.088 72 S CB -0.854 62.668 63.200 0.537 0.000 0.939 72 S HN 0.730 nan 8.310 nan 0.000 0.448 73 D N -0.424 120.043 120.400 0.111 0.000 2.178 73 D HA -0.001 4.640 4.640 0.002 0.000 0.202 73 D C 1.954 178.299 176.300 0.075 0.000 0.974 73 D CA 1.467 55.517 54.000 0.083 0.000 0.841 73 D CB -0.804 40.041 40.800 0.076 0.000 0.953 73 D HN 0.417 nan 8.370 nan 0.000 0.478 74 G N 0.356 109.149 108.800 -0.011 0.000 2.443 74 G HA2 -0.148 3.813 3.960 0.002 0.000 0.219 74 G HA3 -0.148 3.813 3.960 0.002 0.000 0.219 74 G C 1.679 176.527 174.900 -0.087 0.000 1.131 74 G CA 0.351 45.416 45.100 -0.060 0.000 0.775 74 G HN 0.344 nan 8.290 nan 0.000 0.547 75 L N 0.562 121.651 121.223 -0.223 0.000 2.189 75 L HA -0.133 4.209 4.340 0.002 0.000 0.214 75 L C 3.129 179.881 176.870 -0.197 0.000 1.097 75 L CA 1.111 55.786 54.840 -0.275 0.000 0.764 75 L CB -0.417 41.406 42.059 -0.394 0.000 0.900 75 L HN 0.348 nan 8.230 nan 0.000 0.436 76 A N -1.644 121.056 122.820 -0.199 0.000 2.208 76 A HA -0.071 4.250 4.320 0.002 0.000 0.209 76 A C 1.126 178.265 177.584 -0.742 0.000 1.161 76 A CA 0.514 52.300 52.037 -0.419 0.000 0.782 76 A CB -0.349 18.403 19.000 -0.413 0.000 0.816 76 A HN 0.538 nan 8.150 nan 0.000 0.477 77 H N -1.227 117.750 119.070 -0.155 0.000 2.651 77 H HA 0.175 4.732 4.556 0.002 0.000 0.241 77 H C 0.359 175.600 175.328 -0.145 0.000 1.225 77 H CA -0.594 55.361 56.048 -0.154 0.000 0.942 77 H CB 0.228 29.870 29.762 -0.201 0.000 1.996 77 H HN 0.194 nan 8.280 nan 0.000 0.600 78 L N 2.113 123.289 121.223 -0.078 0.000 2.357 78 L HA -0.198 4.143 4.340 0.002 0.000 0.220 78 L C 1.377 178.210 176.870 -0.062 0.000 1.123 78 L CA 1.934 56.720 54.840 -0.090 0.000 0.782 78 L CB -0.588 41.401 42.059 -0.118 0.000 0.910 78 L HN 0.530 nan 8.230 nan 0.000 0.442 79 D N -3.396 116.979 120.400 -0.042 0.000 2.350 79 D HA -0.029 4.613 4.640 0.002 0.000 0.213 79 D C 0.940 177.222 176.300 -0.029 0.000 1.031 79 D CA 0.132 54.115 54.000 -0.028 0.000 0.861 79 D CB -0.192 40.595 40.800 -0.022 0.000 0.926 79 D HN 0.316 nan 8.370 nan 0.000 0.520 80 N N 0.500 119.183 118.700 -0.027 0.000 2.700 80 N HA 0.106 4.847 4.740 0.002 0.000 0.242 80 N C 0.170 175.624 175.510 -0.093 0.000 1.541 80 N CA -0.067 52.948 53.050 -0.058 0.000 0.764 80 N CB 0.483 38.940 38.487 -0.051 0.000 1.319 80 N HN -0.018 nan 8.380 nan 0.000 0.518 81 L N 0.634 121.815 121.223 -0.069 0.000 2.217 81 L HA -0.028 4.313 4.340 0.002 0.000 0.211 81 L C 2.443 179.310 176.870 -0.005 0.000 1.107 81 L CA 0.800 55.633 54.840 -0.011 0.000 0.783 81 L CB -0.117 41.977 42.059 0.057 0.000 0.919 81 L HN 0.333 nan 8.230 nan 0.000 0.442 82 K N 0.378 120.715 120.400 -0.104 0.000 1.978 82 K HA -0.150 4.171 4.320 0.002 0.000 0.214 82 K C 2.045 178.549 176.600 -0.159 0.000 1.049 82 K CA 1.712 57.870 56.287 -0.215 0.000 0.939 82 K CB -0.504 31.774 32.500 -0.370 0.000 0.721 82 K HN 0.374 nan 8.250 nan 0.000 0.441 83 G N 0.058 108.763 108.800 -0.157 0.000 2.484 83 G HA2 -0.155 3.807 3.960 0.002 0.000 0.218 83 G HA3 -0.155 3.807 3.960 0.002 0.000 0.218 83 G C 1.381 176.147 174.900 -0.223 0.000 1.130 83 G CA 0.865 45.885 45.100 -0.133 0.000 0.784 83 G HN 0.243 nan 8.290 nan 0.000 0.543 84 T N 0.833 115.169 114.554 -0.364 0.000 2.821 84 T HA -0.040 4.311 4.350 0.002 0.000 0.267 84 T C 1.462 175.722 174.700 -0.733 0.000 1.046 84 T CA 0.751 62.436 62.100 -0.691 0.000 1.139 84 T CB -0.232 68.047 68.868 -0.981 0.000 0.871 84 T HN 0.257 nan 8.240 nan 0.000 0.454 85 F N 0.605 120.473 119.950 -0.137 0.000 2.664 85 F HA 0.561 5.089 4.527 0.003 0.000 0.303 85 F C 2.013 177.803 175.800 -0.017 0.000 1.092 85 F CA -0.936 57.011 58.000 -0.090 0.000 1.305 85 F CB -0.648 38.278 39.000 -0.122 0.000 1.054 85 F HN 0.066 nan 8.300 nan 0.000 0.565 86 A N 0.566 123.449 122.820 0.104 0.000 1.903 86 A HA -0.307 4.014 4.320 0.002 0.000 0.219 86 A C 2.417 180.075 177.584 0.123 0.000 1.191 86 A CA 2.926 55.050 52.037 0.145 0.000 0.638 86 A CB -1.354 17.700 19.000 0.090 0.000 0.823 86 A HN 0.416 nan 8.150 nan 0.000 0.451 87 T N -1.786 112.815 114.554 0.079 0.000 2.777 87 T HA -0.019 4.332 4.350 0.002 0.000 0.266 87 T C 1.832 176.602 174.700 0.116 0.000 1.040 87 T CA 1.356 63.499 62.100 0.072 0.000 1.141 87 T CB -0.510 68.379 68.868 0.035 0.000 0.868 87 T HN 0.273 nan 8.240 nan 0.000 0.444 88 L N 1.002 122.326 121.223 0.169 0.000 2.141 88 L HA -0.040 4.301 4.340 0.002 0.000 0.209 88 L C 3.147 180.193 176.870 0.294 0.000 1.094 88 L CA 1.031 56.024 54.840 0.255 0.000 0.763 88 L CB -0.522 41.715 42.059 0.297 0.000 0.908 88 L HN 0.367 nan 8.230 nan 0.000 0.437 89 S N 0.012 115.848 115.700 0.226 0.000 2.343 89 S HA -0.211 4.260 4.470 0.002 0.000 0.219 89 S C 1.806 176.500 174.600 0.156 0.000 1.033 89 S CA 1.603 59.959 58.200 0.260 0.000 1.014 89 S CB -0.116 63.255 63.200 0.284 0.000 0.915 89 S HN 0.472 nan 8.310 nan 0.000 0.435 90 E N 0.678 120.936 120.200 0.097 0.000 2.130 90 E HA -0.202 4.149 4.350 0.002 0.000 0.196 90 E C 2.176 178.760 176.600 -0.027 0.000 0.998 90 E CA 1.392 57.803 56.400 0.018 0.000 0.806 90 E CB -0.418 29.300 29.700 0.029 0.000 0.738 90 E HN 0.493 nan 8.360 nan 0.000 0.459 91 L N 0.581 121.819 121.223 0.025 0.000 2.017 91 L HA -0.171 4.171 4.340 0.002 0.000 0.208 91 L C 2.127 178.936 176.870 -0.102 0.000 1.073 91 L CA 1.933 56.754 54.840 -0.031 0.000 0.745 91 L CB -0.286 41.775 42.059 0.003 0.000 0.894 91 L HN 0.026 nan 8.230 nan 0.000 0.432 92 H N -1.930 117.129 119.070 -0.018 0.000 2.423 92 H HA -0.147 4.410 4.556 0.002 0.000 0.297 92 H C 2.299 177.535 175.328 -0.153 0.000 1.075 92 H CA 1.722 57.803 56.048 0.055 0.000 1.342 92 H CB -0.335 29.659 29.762 0.387 0.000 1.395 92 H HN 0.584 nan 8.280 nan 0.000 0.530 93 C N 0.291 119.326 119.300 -0.442 0.000 2.675 93 C HA -0.093 4.368 4.460 0.002 0.000 0.285 93 C C 2.370 177.088 174.990 -0.454 0.000 1.282 93 C CA 1.012 59.477 59.018 -0.921 0.000 1.708 93 C CB -0.503 26.427 27.740 -1.350 0.000 2.134 93 C HN 0.517 nan 8.230 nan 0.000 0.494 94 D N 0.243 120.460 120.400 -0.305 0.000 2.149 94 D HA -0.090 4.551 4.640 0.002 0.000 0.198 94 D C 2.347 178.476 176.300 -0.285 0.000 0.990 94 D CA 1.299 55.204 54.000 -0.160 0.000 0.839 94 D CB -0.224 40.560 40.800 -0.026 0.000 0.948 94 D HN 0.563 nan 8.370 nan 0.000 0.460 95 K N -0.533 119.649 120.400 -0.363 0.000 2.286 95 K HA 0.217 4.538 4.320 0.002 0.000 0.203 95 K C 2.074 178.385 176.600 -0.481 0.000 1.078 95 K CA 0.034 56.111 56.287 -0.348 0.000 0.957 95 K CB 0.404 32.795 32.500 -0.182 0.000 1.018 95 K HN 0.126 nan 8.250 nan 0.000 0.484 96 L N 0.341 121.312 121.223 -0.419 0.000 2.446 96 L HA 0.081 4.423 4.340 0.002 0.000 0.219 96 L C -0.196 176.594 176.870 -0.133 0.000 1.116 96 L CA 0.197 54.887 54.840 -0.250 0.000 0.844 96 L CB -0.403 41.501 42.059 -0.258 0.000 0.970 96 L HN 0.314 nan 8.230 nan 0.000 0.457 97 H N -0.719 118.383 119.070 0.053 0.000 2.770 97 H HA -0.103 4.454 4.556 0.002 0.000 0.309 97 H C -0.211 175.256 175.328 0.231 0.000 1.206 97 H CA 0.149 56.265 56.048 0.114 0.000 1.147 97 H CB -2.081 27.738 29.762 0.096 0.000 1.422 97 H HN 0.074 nan 8.280 nan 0.000 0.420 98 V N 1.458 121.486 119.914 0.190 0.000 2.432 98 V HA 0.016 4.137 4.120 0.002 0.000 0.271 98 V C 1.100 177.225 176.094 0.052 0.000 1.046 98 V CA -0.436 61.853 62.300 -0.018 0.000 0.945 98 V CB 1.606 33.367 31.823 -0.104 0.000 0.992 98 V HN 0.280 nan 8.190 nan 0.000 0.471 99 D N 8.701 129.113 120.400 0.019 0.000 2.434 99 D HA 0.057 4.699 4.640 0.002 0.000 0.252 99 D C -1.053 174.953 176.300 -0.490 0.000 1.185 99 D CA -1.733 52.217 54.000 -0.082 0.000 0.886 99 D CB 1.646 42.468 40.800 0.036 0.000 1.148 99 D HN 0.276 nan 8.370 nan 0.000 0.483 100 P HA -0.175 nan 4.420 nan 0.000 0.223 100 P C 0.982 177.897 177.300 -0.642 0.000 1.144 100 P CA 0.707 63.222 63.100 -0.974 0.000 0.783 100 P CB 0.407 31.690 31.700 -0.695 0.000 0.771 101 E N 1.304 121.282 120.200 -0.371 0.000 2.204 101 E HA -0.192 4.159 4.350 0.002 0.000 0.195 101 E C 1.609 178.091 176.600 -0.197 0.000 0.990 101 E CA 1.485 57.767 56.400 -0.197 0.000 0.821 101 E CB -1.189 28.455 29.700 -0.094 0.000 0.750 101 E HN 0.292 nan 8.360 nan 0.000 0.477 102 N N -1.033 117.476 118.700 -0.318 0.000 2.289 102 N HA -0.106 4.636 4.740 0.002 0.000 0.184 102 N C 0.971 176.399 175.510 -0.135 0.000 1.016 102 N CA 1.056 53.968 53.050 -0.230 0.000 0.872 102 N CB -0.155 38.164 38.487 -0.280 0.000 0.973 102 N HN 0.154 nan 8.380 nan 0.000 0.433 103 F N 0.912 120.801 119.950 -0.101 0.000 2.259 103 F HA 0.053 4.581 4.527 0.002 0.000 0.298 103 F C 2.205 177.952 175.800 -0.087 0.000 1.088 103 F CA 0.629 58.559 58.000 -0.116 0.000 1.358 103 F CB -0.516 38.385 39.000 -0.166 0.000 1.040 103 F HN -0.080 nan 8.300 nan 0.000 0.505 104 R N 0.192 120.729 120.500 0.062 0.000 2.062 104 R HA -0.050 4.292 4.340 0.002 0.000 0.229 104 R C 2.288 178.575 176.300 -0.021 0.000 1.128 104 R CA 1.015 57.126 56.100 0.018 0.000 0.960 104 R CB -0.690 29.602 30.300 -0.013 0.000 0.855 104 R HN 0.236 nan 8.270 nan 0.000 0.432 105 L N 0.456 121.625 121.223 -0.089 0.000 2.013 105 L HA -0.246 4.096 4.340 0.002 0.000 0.212 105 L C 2.378 179.211 176.870 -0.063 0.000 1.073 105 L CA 1.010 55.737 54.840 -0.188 0.000 0.753 105 L CB -0.562 41.277 42.059 -0.367 0.000 0.890 105 L HN 0.225 nan 8.230 nan 0.000 0.432 106 L N 0.383 121.604 121.223 -0.004 0.000 2.046 106 L HA -0.099 4.242 4.340 0.002 0.000 0.208 106 L C 2.399 179.274 176.870 0.009 0.000 1.077 106 L CA 2.166 57.021 54.840 0.024 0.000 0.747 106 L CB -1.142 40.953 42.059 0.060 0.000 0.896 106 L HN 0.155 nan 8.230 nan 0.000 0.432 107 G N -0.858 107.958 108.800 0.028 0.000 2.440 107 G HA2 -0.324 3.637 3.960 0.002 0.000 0.218 107 G HA3 -0.324 3.637 3.960 0.002 0.000 0.218 107 G C 1.459 176.386 174.900 0.045 0.000 1.154 107 G CA 0.897 46.021 45.100 0.039 0.000 0.767 107 G HN 0.448 nan 8.290 nan 0.000 0.552 108 N N 0.147 118.876 118.700 0.048 0.000 2.188 108 N HA -0.063 4.678 4.740 0.002 0.000 0.184 108 N C 2.332 177.883 175.510 0.068 0.000 1.018 108 N CA 0.873 53.965 53.050 0.069 0.000 0.858 108 N CB -0.372 38.156 38.487 0.068 0.000 0.989 108 N HN 0.198 nan 8.380 nan 0.000 0.426 109 V N 1.283 121.234 119.914 0.062 0.000 2.358 109 V HA -0.157 3.964 4.120 0.002 0.000 0.246 109 V C 2.337 178.422 176.094 -0.015 0.000 1.047 109 V CA 0.899 63.227 62.300 0.047 0.000 1.035 109 V CB -0.535 31.327 31.823 0.064 0.000 0.658 109 V HN 0.185 nan 8.190 nan 0.000 0.452 110 L N 0.236 121.435 121.223 -0.041 0.000 1.971 110 L HA -0.175 4.166 4.340 0.002 0.000 0.215 110 L C 2.430 179.235 176.870 -0.109 0.000 1.072 110 L CA 2.033 56.811 54.840 -0.104 0.000 0.758 110 L CB -0.793 41.160 42.059 -0.176 0.000 0.889 110 L HN 0.126 nan 8.230 nan 0.000 0.433 111 V N -0.981 118.912 119.914 -0.035 0.000 2.317 111 V HA -0.428 3.693 4.120 0.002 0.000 0.251 111 V C 2.687 178.735 176.094 -0.076 0.000 1.065 111 V CA 2.108 64.417 62.300 0.015 0.000 1.049 111 V CB -0.855 31.083 31.823 0.191 0.000 0.651 111 V HN 0.704 nan 8.190 nan 0.000 0.450 112 C N -1.265 118.022 119.300 -0.022 0.000 2.435 112 C HA -0.060 4.401 4.460 0.002 0.000 0.279 112 C C 2.713 177.659 174.990 -0.075 0.000 1.321 112 C CA 0.757 59.759 59.018 -0.025 0.000 1.752 112 C CB -0.669 27.070 27.740 -0.002 0.000 1.959 112 C HN 0.460 nan 8.230 nan 0.000 0.500 113 V N 0.449 120.303 119.914 -0.100 0.000 2.453 113 V HA -0.135 3.986 4.120 0.002 0.000 0.247 113 V C 2.261 178.277 176.094 -0.130 0.000 1.048 113 V CA 1.552 63.810 62.300 -0.070 0.000 1.049 113 V CB -0.394 31.383 31.823 -0.077 0.000 0.672 113 V HN 0.538 nan 8.190 nan 0.000 0.457 114 L N -0.139 120.903 121.223 -0.302 0.000 2.017 114 L HA -0.173 4.168 4.340 0.002 0.000 0.208 114 L C 2.753 179.336 176.870 -0.479 0.000 1.073 114 L CA 1.691 56.273 54.840 -0.431 0.000 0.745 114 L CB -0.826 40.750 42.059 -0.805 0.000 0.894 114 L HN 0.371 nan 8.230 nan 0.000 0.432 115 A N -0.853 121.543 122.820 -0.706 0.000 1.873 115 A HA -0.328 3.993 4.320 0.002 0.000 0.218 115 A C 2.234 179.835 177.584 0.028 0.000 1.193 115 A CA 2.045 53.945 52.037 -0.229 0.000 0.629 115 A CB -1.229 17.793 19.000 0.036 0.000 0.826 115 A HN 0.565 nan 8.150 nan 0.000 0.447 116 H N -2.156 116.858 119.070 -0.094 0.000 2.357 116 H HA -0.274 4.283 4.556 0.002 0.000 0.296 116 H C 2.129 177.399 175.328 -0.096 0.000 1.108 116 H CA 2.280 58.286 56.048 -0.069 0.000 1.273 116 H CB -0.078 29.640 29.762 -0.073 0.000 1.367 116 H HN 0.759 nan 8.280 nan 0.000 0.498 117 H N -1.375 117.502 119.070 -0.322 0.000 2.415 117 H HA -0.019 4.538 4.556 0.002 0.000 0.297 117 H C 1.253 176.188 175.328 -0.655 0.000 1.048 117 H CA 1.341 57.036 56.048 -0.589 0.000 1.365 117 H CB 0.210 29.562 29.762 -0.684 0.000 1.421 117 H HN 0.228 nan 8.280 nan 0.000 0.533 118 F N -0.300 119.659 119.950 0.014 0.000 2.749 118 F HA 0.229 4.757 4.527 0.002 0.000 0.300 118 F C 1.998 177.835 175.800 0.063 0.000 1.103 118 F CA 0.504 58.533 58.000 0.049 0.000 1.342 118 F CB -0.095 38.960 39.000 0.091 0.000 1.098 118 F HN 0.336 nan 8.300 nan 0.000 0.586 119 G N 1.141 110.032 108.800 0.153 0.000 2.684 119 G HA2 -0.534 3.428 3.960 0.002 0.000 0.332 119 G HA3 -0.534 3.428 3.960 0.002 0.000 0.332 119 G C 1.378 176.399 174.900 0.202 0.000 1.306 119 G CA 1.149 46.330 45.100 0.135 0.000 1.002 119 G HN 0.284 nan 8.290 nan 0.000 0.545 120 K N 0.164 120.652 120.400 0.146 0.000 2.127 120 K HA -0.149 4.172 4.320 0.002 0.000 0.208 120 K C 2.482 179.172 176.600 0.151 0.000 1.047 120 K CA 2.415 58.778 56.287 0.128 0.000 0.927 120 K CB -0.259 32.294 32.500 0.088 0.000 0.716 120 K HN 0.592 nan 8.250 nan 0.000 0.450 121 E N -1.168 119.149 120.200 0.195 0.000 2.268 121 E HA -0.135 4.217 4.350 0.002 0.000 0.195 121 E C -0.355 176.386 176.600 0.235 0.000 0.995 121 E CA 0.250 56.768 56.400 0.196 0.000 0.836 121 E CB 0.068 29.918 29.700 0.251 0.000 0.763 121 E HN 0.196 nan 8.360 nan 0.000 0.491 122 F N 2.191 122.217 119.950 0.128 0.000 2.425 122 F HA 0.124 4.652 4.527 0.002 0.000 0.354 122 F C 0.101 175.957 175.800 0.093 0.000 1.162 122 F CA -0.535 57.530 58.000 0.108 0.000 1.250 122 F CB -0.034 39.056 39.000 0.151 0.000 1.579 122 F HN -0.228 nan 8.300 nan 0.000 0.589 123 T N 2.667 117.170 114.554 -0.085 0.000 2.882 123 T HA 0.286 4.637 4.350 0.002 0.000 0.287 123 T C -1.698 172.894 174.700 -0.179 0.000 1.014 123 T CA -1.695 60.356 62.100 -0.082 0.000 1.049 123 T CB 1.372 70.221 68.868 -0.033 0.000 1.001 123 T HN 0.206 nan 8.240 nan 0.000 0.525 124 P HA -0.090 nan 4.420 nan 0.000 0.217 124 P C -1.495 175.742 177.300 -0.105 0.000 1.158 124 P CA 1.551 64.603 63.100 -0.080 0.000 0.887 124 P CB -1.130 30.553 31.700 -0.029 0.000 0.792 125 P HA -0.049 nan 4.420 nan 0.000 0.220 125 P C 1.569 178.804 177.300 -0.108 0.000 1.152 125 P CA 0.876 63.930 63.100 -0.078 0.000 0.812 125 P CB -0.330 31.340 31.700 -0.050 0.000 0.792 126 V N 0.038 119.848 119.914 -0.172 0.000 2.453 126 V HA -0.216 3.906 4.120 0.002 0.000 0.247 126 V C 2.741 178.667 176.094 -0.280 0.000 1.048 126 V CA 1.684 63.881 62.300 -0.173 0.000 1.049 126 V CB -1.117 30.614 31.823 -0.154 0.000 0.672 126 V HN 0.172 nan 8.190 nan 0.000 0.457 127 Q N 0.446 119.889 119.800 -0.595 0.000 2.050 127 Q HA -0.226 4.115 4.340 0.002 0.000 0.202 127 Q C 2.251 178.219 176.000 -0.053 0.000 0.980 127 Q CA 2.178 57.678 55.803 -0.506 0.000 0.840 127 Q CB -0.323 28.190 28.738 -0.374 0.000 0.898 127 Q HN 0.586 nan 8.270 nan 0.000 0.424 128 A N 0.782 123.566 122.820 -0.060 0.000 1.940 128 A HA -0.163 4.159 4.320 0.002 0.000 0.219 128 A C 2.254 179.842 177.584 0.006 0.000 1.176 128 A CA 1.876 53.909 52.037 -0.007 0.000 0.631 128 A CB -0.924 18.063 19.000 -0.022 0.000 0.814 128 A HN 0.601 nan 8.150 nan 0.000 0.446 129 A N -1.863 120.945 122.820 -0.020 0.000 1.897 129 A HA 0.023 4.344 4.320 0.002 0.000 0.215 129 A C 2.073 179.614 177.584 -0.072 0.000 1.181 129 A CA 1.346 53.341 52.037 -0.071 0.000 0.620 129 A CB -0.704 18.215 19.000 -0.135 0.000 0.821 129 A HN 0.532 nan 8.150 nan 0.000 0.443 130 Y N 0.388 120.719 120.300 0.052 0.000 2.224 130 Y HA -0.199 4.352 4.550 0.001 0.000 0.289 130 Y C 2.808 178.785 175.900 0.128 0.000 1.146 130 Y CA 1.775 59.962 58.100 0.144 0.000 1.182 130 Y CB -0.085 38.560 38.460 0.308 0.000 0.983 130 Y HN 0.312 nan 8.280 nan 0.000 0.524 131 Q N 0.327 120.268 119.800 0.236 0.000 2.124 131 Q HA -0.208 4.133 4.340 0.002 0.000 0.202 131 Q C 2.023 178.081 176.000 0.097 0.000 0.977 131 Q CA 1.471 57.369 55.803 0.159 0.000 0.850 131 Q CB -0.257 28.547 28.738 0.111 0.000 0.901 131 Q HN 0.490 nan 8.270 nan 0.000 0.429 132 K N -0.240 120.193 120.400 0.055 0.000 2.097 132 K HA -0.057 4.264 4.320 0.002 0.000 0.205 132 K C 2.186 178.782 176.600 -0.006 0.000 1.050 132 K CA 0.752 57.044 56.287 0.007 0.000 0.938 132 K CB 0.071 32.559 32.500 -0.021 0.000 0.718 132 K HN -0.046 nan 8.250 nan 0.000 0.442 133 V N 1.018 120.937 119.914 0.008 0.000 2.244 133 V HA -0.221 3.900 4.120 0.002 0.000 0.244 133 V C 2.255 178.383 176.094 0.057 0.000 1.042 133 V CA 1.945 64.238 62.300 -0.012 0.000 1.006 133 V CB -0.371 31.432 31.823 -0.035 0.000 0.641 133 V HN 0.276 nan 8.190 nan 0.000 0.446 134 V N -0.783 119.247 119.914 0.193 0.000 2.720 134 V HA -0.081 4.040 4.120 0.002 0.000 0.256 134 V C 2.245 178.393 176.094 0.090 0.000 1.082 134 V CA 1.925 64.354 62.300 0.216 0.000 1.101 134 V CB -1.026 30.939 31.823 0.237 0.000 0.693 134 V HN 0.382 nan 8.190 nan 0.000 0.479 135 A N 1.008 123.861 122.820 0.055 0.000 1.975 135 A HA 0.265 4.587 4.320 0.002 0.000 0.215 135 A C 2.325 179.899 177.584 -0.017 0.000 1.170 135 A CA 1.274 53.323 52.037 0.021 0.000 0.656 135 A CB -1.165 17.846 19.000 0.018 0.000 0.821 135 A HN 0.657 nan 8.150 nan 0.000 0.449 136 G N -0.429 108.349 108.800 -0.038 0.000 2.408 136 G HA2 -0.052 3.909 3.960 0.002 0.000 0.217 136 G HA3 -0.052 3.909 3.960 0.002 0.000 0.217 136 G C 1.469 176.315 174.900 -0.091 0.000 1.150 136 G CA 1.182 46.239 45.100 -0.072 0.000 0.776 136 G HN 0.265 nan 8.290 nan 0.000 0.542 137 V N 1.613 121.456 119.914 -0.119 0.000 2.295 137 V HA -0.133 3.988 4.120 0.002 0.000 0.246 137 V C 3.339 179.261 176.094 -0.285 0.000 1.049 137 V CA 2.000 64.145 62.300 -0.258 0.000 1.024 137 V CB -0.863 30.792 31.823 -0.280 0.000 0.648 137 V HN 0.459 nan 8.190 nan 0.000 0.447 138 A N 0.518 123.256 122.820 -0.137 0.000 1.908 138 A HA -0.254 4.068 4.320 0.002 0.000 0.218 138 A C 2.043 179.602 177.584 -0.042 0.000 1.181 138 A CA 2.234 54.236 52.037 -0.059 0.000 0.627 138 A CB -0.674 18.357 19.000 0.051 0.000 0.818 138 A HN 0.606 nan 8.150 nan 0.000 0.445 139 N N 0.242 118.918 118.700 -0.039 0.000 2.216 139 N HA -0.028 4.714 4.740 0.002 0.000 0.183 139 N C 1.830 177.348 175.510 0.014 0.000 1.017 139 N CA 1.478 54.527 53.050 -0.003 0.000 0.861 139 N CB -0.576 37.906 38.487 -0.008 0.000 0.986 139 N HN 0.473 nan 8.380 nan 0.000 0.428 140 A N 0.948 123.741 122.820 -0.044 0.000 1.898 140 A HA 0.025 4.346 4.320 0.002 0.000 0.216 140 A C 2.301 179.907 177.584 0.037 0.000 1.181 140 A CA 0.737 52.777 52.037 0.006 0.000 0.620 140 A CB -0.644 18.409 19.000 0.088 0.000 0.819 140 A HN 0.198 nan 8.150 nan 0.000 0.442 141 L N -0.980 120.122 121.223 -0.202 0.000 2.217 141 L HA -0.101 4.240 4.340 0.002 0.000 0.211 141 L C 2.717 179.599 176.870 0.019 0.000 1.107 141 L CA 0.849 55.498 54.840 -0.319 0.000 0.783 141 L CB -0.216 41.212 42.059 -1.052 0.000 0.919 141 L HN 0.445 nan 8.230 nan 0.000 0.442 142 A N -2.060 120.802 122.820 0.071 0.000 2.218 142 A HA -0.138 4.183 4.320 0.002 0.000 0.209 142 A C 2.006 179.721 177.584 0.218 0.000 1.168 142 A CA 0.198 52.273 52.037 0.063 0.000 0.804 142 A CB -0.730 18.262 19.000 -0.014 0.000 0.834 142 A HN 0.440 nan 8.150 nan 0.000 0.482 143 H N 0.748 119.909 119.070 0.151 0.000 2.289 143 H HA -0.117 4.440 4.556 0.001 0.000 0.294 143 H C 0.714 176.165 175.328 0.206 0.000 1.095 143 H CA 1.742 57.879 56.048 0.147 0.000 1.256 143 H CB 0.205 30.031 29.762 0.106 0.000 1.359 143 H HN 0.236 nan 8.280 nan 0.000 0.487 144 K N 0.668 121.144 120.400 0.127 0.000 2.437 144 K HA 0.008 4.329 4.320 0.002 0.000 0.198 144 K C -0.466 176.275 176.600 0.235 0.000 1.024 144 K CA -0.159 56.167 56.287 0.065 0.000 1.148 144 K CB -0.240 32.322 32.500 0.103 0.000 0.860 144 K HN 0.239 nan 8.250 nan 0.000 0.515 145 Y N 1.892 122.257 120.300 0.108 0.000 2.497 145 Y HA -0.001 4.551 4.550 0.003 0.000 0.334 145 Y C 1.144 177.115 175.900 0.119 0.000 1.199 145 Y CA 0.115 58.275 58.100 0.100 0.000 1.425 145 Y CB 0.353 38.847 38.460 0.056 0.000 1.291 145 Y HN 0.292 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.130 119.070 0.100 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.084 56.048 0.059 0.000 1.023 146 H CB 0.000 29.770 29.762 0.014 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496