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 1sxs_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.029 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N -1.640 112.937 114.554 0.039 0.000 3.003 2 T HA 0.406 4.757 4.350 0.001 0.000 0.261 2 T C 0.338 175.082 174.700 0.074 0.000 1.003 2 T CA 0.352 62.483 62.100 0.051 0.000 0.917 2 T CB -0.145 68.749 68.868 0.043 0.000 1.084 2 T HN 0.594 nan 8.240 nan 0.000 0.522 3 K N 0.707 121.154 120.400 0.079 0.000 2.468 3 K HA 0.796 5.116 4.320 0.001 0.000 0.252 3 K C -1.412 175.263 176.600 0.126 0.000 0.932 3 K CA -0.829 55.530 56.287 0.119 0.000 0.794 3 K CB 2.663 35.227 32.500 0.106 0.000 1.241 3 K HN 0.218 nan 8.250 nan 0.000 0.428 4 A N 1.382 124.324 122.820 0.204 0.000 2.527 4 A HA 0.864 5.185 4.320 0.001 0.000 0.293 4 A C -1.592 176.201 177.584 0.348 0.000 1.117 4 A CA -0.768 51.377 52.037 0.179 0.000 0.723 4 A CB 2.117 21.112 19.000 -0.008 0.000 1.313 4 A HN 0.411 nan 8.150 nan 0.000 0.411 5 V N -0.723 119.334 119.914 0.239 0.000 3.087 5 V HA 0.690 4.811 4.120 0.001 0.000 0.306 5 V C -1.524 174.659 176.094 0.147 0.000 1.187 5 V CA -0.298 62.111 62.300 0.182 0.000 0.999 5 V CB 1.782 33.658 31.823 0.089 0.000 1.049 5 V HN 1.724 nan 8.190 nan 0.000 0.431 6 C N 5.071 124.432 119.300 0.102 0.000 2.608 6 C HA 0.784 5.244 4.460 0.001 0.000 0.325 6 C C -0.926 174.072 174.990 0.014 0.000 1.147 6 C CA -0.304 58.770 59.018 0.093 0.000 1.359 6 C CB 0.987 28.858 27.740 0.219 0.000 1.912 6 C HN 0.846 nan 8.230 nan 0.000 0.466 7 V N 7.272 127.190 119.914 0.007 0.000 2.370 7 V HA 0.394 4.515 4.120 0.001 0.000 0.279 7 V C 0.041 176.137 176.094 0.003 0.000 1.029 7 V CA -0.224 62.072 62.300 -0.007 0.000 0.870 7 V CB 1.342 33.161 31.823 -0.006 0.000 0.984 7 V HN 0.745 nan 8.190 nan 0.000 0.451 8 L N 5.880 127.106 121.223 0.005 0.000 2.305 8 L HA 0.568 4.908 4.340 0.001 0.000 0.281 8 L C 0.083 176.947 176.870 -0.009 0.000 1.085 8 L CA -0.137 54.706 54.840 0.005 0.000 0.813 8 L CB 0.897 42.968 42.059 0.020 0.000 1.157 8 L HN 0.555 nan 8.230 nan 0.000 0.436 9 K N 1.226 121.617 120.400 -0.014 0.000 2.502 9 K HA 0.775 5.095 4.320 0.001 0.000 0.257 9 K C -0.377 176.209 176.600 -0.024 0.000 0.938 9 K CA -0.577 55.700 56.287 -0.018 0.000 0.819 9 K CB 2.609 35.101 32.500 -0.014 0.000 1.333 9 K HN 0.698 nan 8.250 nan 0.000 0.434 10 G N -0.066 108.720 108.800 -0.024 0.000 3.058 10 G HA2 0.152 4.113 3.960 0.001 0.000 0.282 10 G HA3 0.152 4.113 3.960 0.001 0.000 0.282 10 G C -0.602 174.287 174.900 -0.018 0.000 1.248 10 G CA -0.364 44.721 45.100 -0.026 0.000 0.822 10 G HN 0.534 nan 8.290 nan 0.000 0.579 11 D N -0.313 120.078 120.400 -0.016 0.000 2.348 11 D HA 0.175 4.815 4.640 0.001 0.000 0.211 11 D C 1.397 177.691 176.300 -0.009 0.000 0.998 11 D CA 0.829 54.822 54.000 -0.010 0.000 0.873 11 D CB 0.730 41.526 40.800 -0.007 0.000 0.925 11 D HN 0.387 nan 8.370 nan 0.000 0.524 12 G N 0.893 109.686 108.800 -0.012 0.000 3.008 12 G HA2 0.311 4.271 3.960 0.001 0.000 0.181 12 G HA3 0.311 4.271 3.960 0.001 0.000 0.181 12 G C -1.672 173.219 174.900 -0.016 0.000 1.309 12 G CA -0.496 44.597 45.100 -0.011 0.000 1.009 12 G HN -0.107 nan 8.290 nan 0.000 0.584 13 P HA 0.148 nan 4.420 nan 0.000 0.245 13 P C 0.204 177.486 177.300 -0.031 0.000 1.206 13 P CA 0.012 63.100 63.100 -0.021 0.000 0.781 13 P CB 0.315 32.005 31.700 -0.018 0.000 0.994 14 V N 3.024 122.915 119.914 -0.039 0.000 2.508 14 V HA 0.131 4.251 4.120 0.001 0.000 0.281 14 V C 0.594 176.663 176.094 -0.042 0.000 1.041 14 V CA 0.351 62.618 62.300 -0.055 0.000 1.016 14 V CB 0.281 32.059 31.823 -0.075 0.000 0.984 14 V HN 0.310 nan 8.190 nan 0.000 0.478 15 Q N 4.152 123.927 119.800 -0.042 0.000 2.534 15 Q HA 0.848 5.188 4.340 0.001 0.000 0.290 15 Q C -0.555 175.426 176.000 -0.031 0.000 0.991 15 Q CA -0.778 55.007 55.803 -0.030 0.000 0.783 15 Q CB 2.769 31.494 28.738 -0.022 0.000 1.470 15 Q HN 0.813 nan 8.270 nan 0.000 0.406 16 G N 0.050 108.837 108.800 -0.022 0.000 2.356 16 G HA2 0.512 4.472 3.960 0.001 0.000 0.294 16 G HA3 0.512 4.472 3.960 0.001 0.000 0.294 16 G C -1.640 173.245 174.900 -0.025 0.000 1.423 16 G CA -0.478 44.607 45.100 -0.025 0.000 0.806 16 G HN 0.525 nan 8.290 nan 0.000 0.527 17 T N 1.169 115.696 114.554 -0.045 0.000 2.841 17 T HA 0.580 4.930 4.350 0.001 0.000 0.285 17 T C -0.478 174.116 174.700 -0.177 0.000 0.991 17 T CA -0.403 61.635 62.100 -0.103 0.000 0.966 17 T CB 1.171 69.982 68.868 -0.094 0.000 0.962 17 T HN 0.433 nan 8.240 nan 0.000 0.438 18 I N 3.673 124.114 120.570 -0.215 0.000 2.404 18 I HA 0.388 4.558 4.170 0.001 0.000 0.293 18 I C 0.113 175.917 176.117 -0.522 0.000 0.992 18 I CA -0.765 60.366 61.300 -0.282 0.000 1.149 18 I CB 1.384 39.312 38.000 -0.120 0.000 1.315 18 I HN 0.602 nan 8.210 nan 0.000 0.446 19 H N 5.663 124.582 119.070 -0.253 0.000 2.529 19 H HA 0.539 5.096 4.556 0.001 0.000 0.348 19 H C -1.205 173.888 175.328 -0.392 0.000 1.152 19 H CA -0.319 55.636 56.048 -0.155 0.000 1.202 19 H CB 2.077 31.802 29.762 -0.061 0.000 1.562 19 H HN 0.269 nan 8.280 nan 0.000 0.515 20 F N 0.657 120.702 119.950 0.159 0.000 2.529 20 F HA 0.305 4.832 4.527 0.001 0.000 0.320 20 F C 0.360 176.217 175.800 0.095 0.000 1.118 20 F CA -0.661 57.404 58.000 0.107 0.000 0.915 20 F CB 2.134 41.175 39.000 0.068 0.000 1.161 20 F HN 0.435 nan 8.300 nan 0.000 0.445 21 E N 1.471 121.810 120.200 0.232 0.000 2.275 21 E HA 0.727 5.078 4.350 0.001 0.000 0.270 21 E C -1.384 175.291 176.600 0.125 0.000 0.882 21 E CA -1.017 55.474 56.400 0.152 0.000 0.758 21 E CB 1.857 31.613 29.700 0.094 0.000 1.195 21 E HN 0.745 nan 8.360 nan 0.000 0.419 22 A N 3.256 126.137 122.820 0.101 0.000 2.350 22 A HA 0.543 4.863 4.320 0.001 0.000 0.293 22 A C -0.262 177.357 177.584 0.058 0.000 1.231 22 A CA -0.016 52.068 52.037 0.078 0.000 0.883 22 A CB 0.033 19.072 19.000 0.065 0.000 1.133 22 A HN 0.497 nan 8.150 nan 0.000 0.533 23 K N 2.307 122.738 120.400 0.051 0.000 2.507 23 K HA 0.667 4.988 4.320 0.001 0.000 0.253 23 K C 0.875 177.493 176.600 0.031 0.000 0.969 23 K CA 0.314 56.623 56.287 0.037 0.000 0.908 23 K CB 0.458 32.978 32.500 0.033 0.000 1.127 23 K HN 2.671 nan 8.250 nan 0.000 0.437 24 G N 1.239 110.054 108.800 0.026 0.000 2.523 24 G HA2 -0.259 3.702 3.960 0.001 0.000 0.271 24 G HA3 -0.259 3.702 3.960 0.001 0.000 0.271 24 G C 0.313 175.228 174.900 0.024 0.000 1.146 24 G CA 0.399 45.512 45.100 0.022 0.000 0.961 24 G HN 0.672 nan 8.290 nan 0.000 0.549 25 D N 1.024 121.436 120.400 0.020 0.000 2.368 25 D HA 0.315 4.956 4.640 0.001 0.000 0.218 25 D C 0.924 177.237 176.300 0.022 0.000 1.112 25 D CA 1.113 55.125 54.000 0.020 0.000 0.834 25 D CB 0.824 41.631 40.800 0.011 0.000 0.953 25 D HN 0.393 nan 8.370 nan 0.000 0.505 26 T N -0.349 114.222 114.554 0.029 0.000 2.905 26 T HA 0.497 4.848 4.350 0.001 0.000 0.283 26 T C -0.899 173.836 174.700 0.057 0.000 1.031 26 T CA -0.546 61.575 62.100 0.035 0.000 1.002 26 T CB 2.009 70.894 68.868 0.028 0.000 1.200 26 T HN -0.329 nan 8.240 nan 0.000 0.560 27 V N 2.432 122.391 119.914 0.076 0.000 2.444 27 V HA 0.493 4.613 4.120 0.001 0.000 0.294 27 V C -0.470 175.694 176.094 0.117 0.000 1.022 27 V CA -0.721 61.648 62.300 0.116 0.000 0.850 27 V CB 1.675 33.593 31.823 0.157 0.000 0.992 27 V HN 0.704 nan 8.190 nan 0.000 0.426 28 V N 5.941 125.919 119.914 0.106 0.000 2.383 28 V HA 0.424 4.545 4.120 0.001 0.000 0.275 28 V C -0.065 176.063 176.094 0.056 0.000 1.036 28 V CA -0.500 61.844 62.300 0.073 0.000 0.889 28 V CB 1.668 33.520 31.823 0.048 0.000 0.985 28 V HN 0.600 nan 8.190 nan 0.000 0.459 29 V N 5.168 125.090 119.914 0.013 0.000 2.384 29 V HA 0.667 4.788 4.120 0.001 0.000 0.287 29 V C 0.339 176.374 176.094 -0.098 0.000 1.020 29 V CA -0.230 61.988 62.300 -0.136 0.000 0.850 29 V CB 1.575 33.357 31.823 -0.069 0.000 0.987 29 V HN 1.058 nan 8.190 nan 0.000 0.436 30 T N 1.172 115.657 114.554 -0.116 0.000 2.864 30 T HA 1.008 5.358 4.350 0.001 0.000 0.289 30 T C -0.011 174.673 174.700 -0.027 0.000 1.082 30 T CA -0.243 61.831 62.100 -0.043 0.000 1.009 30 T CB 2.294 71.160 68.868 -0.003 0.000 1.234 30 T HN 1.505 nan 8.240 nan 0.000 0.526 31 G N 0.051 108.848 108.800 -0.005 0.000 2.350 31 G HA2 0.491 4.452 3.960 0.001 0.000 0.282 31 G HA3 0.491 4.452 3.960 0.001 0.000 0.282 31 G C -0.962 173.913 174.900 -0.041 0.000 1.314 31 G CA -0.100 45.005 45.100 0.007 0.000 0.915 31 G HN 2.041 nan 8.290 nan 0.000 0.499 32 S N -1.392 114.278 115.700 -0.050 0.000 2.537 32 S HA 0.776 5.246 4.470 0.001 0.000 0.271 32 S C -1.182 173.375 174.600 -0.071 0.000 1.148 32 S CA -0.787 57.372 58.200 -0.069 0.000 0.868 32 S CB 1.708 64.883 63.200 -0.042 0.000 1.115 32 S HN 1.203 nan 8.310 nan 0.000 0.461 33 I N 2.273 122.788 120.570 -0.092 0.000 2.498 33 I HA 0.595 4.765 4.170 0.001 0.000 0.290 33 I C -0.018 176.050 176.117 -0.082 0.000 1.032 33 I CA -0.603 60.644 61.300 -0.089 0.000 1.073 33 I CB 2.532 40.455 38.000 -0.127 0.000 1.251 33 I HN 0.962 nan 8.210 nan 0.000 0.426 34 T N 0.193 114.707 114.554 -0.067 0.000 2.926 34 T HA 0.703 5.053 4.350 0.001 0.000 0.289 34 T C 0.690 175.352 174.700 -0.064 0.000 1.054 34 T CA -0.134 61.931 62.100 -0.058 0.000 1.015 34 T CB 1.829 70.674 68.868 -0.038 0.000 1.167 34 T HN 1.099 nan 8.240 nan 0.000 0.526 35 G N 0.158 108.926 108.800 -0.053 0.000 2.143 35 G HA2 -0.173 3.788 3.960 0.001 0.000 0.249 35 G HA3 -0.173 3.788 3.960 0.001 0.000 0.249 35 G C -0.152 174.704 174.900 -0.073 0.000 0.981 35 G CA 0.170 45.240 45.100 -0.050 0.000 0.665 35 G HN 0.839 nan 8.290 nan 0.000 0.528 36 L N 1.118 122.280 121.223 -0.102 0.000 2.375 36 L HA 0.640 4.981 4.340 0.001 0.000 0.268 36 L C 1.487 178.339 176.870 -0.030 0.000 1.058 36 L CA -0.361 54.377 54.840 -0.170 0.000 0.803 36 L CB 1.302 43.167 42.059 -0.322 0.000 1.212 36 L HN 0.343 nan 8.230 nan 0.000 0.451 37 T N -1.972 112.622 114.554 0.067 0.000 2.899 37 T HA 0.157 4.507 4.350 0.001 0.000 0.295 37 T C -0.006 174.825 174.700 0.218 0.000 1.033 37 T CA -0.772 61.413 62.100 0.143 0.000 1.084 37 T CB 1.133 70.094 68.868 0.155 0.000 0.979 37 T HN 0.623 nan 8.240 nan 0.000 0.532 38 E N 0.633 120.900 120.200 0.112 0.000 2.467 38 E HA 0.390 4.740 4.350 0.001 0.000 0.264 38 E C 0.782 177.427 176.600 0.074 0.000 1.020 38 E CA 0.945 57.395 56.400 0.083 0.000 0.945 38 E CB -0.440 29.284 29.700 0.040 0.000 0.942 38 E HN 1.201 nan 8.360 nan 0.000 0.449 39 G N 3.075 111.902 108.800 0.045 0.000 2.498 39 G HA2 -0.149 3.811 3.960 0.001 0.000 0.651 39 G HA3 -0.149 3.811 3.960 0.001 0.000 0.651 39 G C -1.304 173.552 174.900 -0.073 0.000 1.284 39 G CA -0.401 44.682 45.100 -0.029 0.000 0.950 39 G HN 0.616 nan 8.290 nan 0.000 0.511 40 D N 0.780 121.087 120.400 -0.155 0.000 2.304 40 D HA 0.629 5.270 4.640 0.001 0.000 0.247 40 D C 0.147 176.207 176.300 -0.400 0.000 1.089 40 D CA 0.347 54.260 54.000 -0.146 0.000 0.910 40 D CB 0.558 41.313 40.800 -0.074 0.000 1.199 40 D HN 0.433 nan 8.370 nan 0.000 0.426 41 H N -0.142 118.945 119.070 0.028 0.000 2.782 41 H HA 0.366 4.922 4.556 0.001 0.000 0.347 41 H C 0.375 175.753 175.328 0.083 0.000 1.038 41 H CA -0.783 55.304 56.048 0.064 0.000 1.255 41 H CB 1.741 31.531 29.762 0.046 0.000 1.623 41 H HN 0.438 nan 8.280 nan 0.000 0.525 42 G N 1.557 110.469 108.800 0.187 0.000 2.484 42 G HA2 0.173 4.134 3.960 0.001 0.000 0.235 42 G HA3 0.173 4.134 3.960 0.001 0.000 0.235 42 G C -0.929 173.981 174.900 0.017 0.000 1.282 42 G CA 0.158 45.283 45.100 0.041 0.000 0.857 42 G HN 0.389 nan 8.290 nan 0.000 0.571 43 F N 2.362 122.017 119.950 -0.492 0.000 2.745 43 F HA 0.478 5.005 4.527 0.001 0.000 0.343 43 F C -0.480 175.190 175.800 -0.217 0.000 1.196 43 F CA -0.967 56.901 58.000 -0.220 0.000 1.021 43 F CB 0.919 39.887 39.000 -0.053 0.000 1.297 43 F HN 0.630 nan 8.300 nan 0.000 0.486 44 H N 2.649 121.720 119.070 0.000 0.000 2.928 44 H HA 0.701 5.257 4.556 0.001 0.000 0.371 44 H C -1.235 174.052 175.328 -0.068 0.000 1.186 44 H CA -1.490 54.487 56.048 -0.118 0.000 1.134 44 H CB 2.266 31.845 29.762 -0.304 0.000 1.824 44 H HN 0.209 nan 8.280 nan 0.000 0.554 45 V N 2.626 122.580 119.914 0.065 0.000 2.364 45 V HA 0.110 4.230 4.120 0.001 0.000 0.272 45 V C 0.099 176.287 176.094 0.157 0.000 1.036 45 V CA -0.412 61.944 62.300 0.093 0.000 0.880 45 V CB 0.203 32.072 31.823 0.076 0.000 0.991 45 V HN 0.699 nan 8.190 nan 0.000 0.460 46 H N 2.996 122.097 119.070 0.052 0.000 2.483 46 H HA 0.204 4.760 4.556 0.001 0.000 0.338 46 H C 0.707 175.987 175.328 -0.079 0.000 1.152 46 H CA -0.395 55.699 56.048 0.076 0.000 1.264 46 H CB 2.184 32.011 29.762 0.108 0.000 1.510 46 H HN 0.665 nan 8.280 nan 0.000 0.530 47 Q N 1.827 121.564 119.800 -0.105 0.000 2.061 47 Q HA -0.110 4.231 4.340 0.001 0.000 0.204 47 Q C -0.405 175.243 176.000 -0.586 0.000 0.984 47 Q CA 1.504 57.043 55.803 -0.439 0.000 0.846 47 Q CB 0.229 28.475 28.738 -0.819 0.000 0.902 47 Q HN 0.322 nan 8.270 nan 0.000 0.421 48 F N -1.132 118.831 119.950 0.021 0.000 2.422 48 F HA 0.434 4.961 4.527 0.001 0.000 0.333 48 F C 0.895 176.677 175.800 -0.030 0.000 1.095 48 F CA -0.942 57.048 58.000 -0.017 0.000 1.038 48 F CB 1.491 40.493 39.000 0.004 0.000 1.156 48 F HN -0.087 nan 8.300 nan 0.000 0.483 49 G N 1.084 109.967 108.800 0.139 0.000 3.943 49 G HA2 0.086 4.047 3.960 0.001 0.000 0.275 49 G HA3 0.086 4.047 3.960 0.001 0.000 0.275 49 G C -0.764 174.169 174.900 0.054 0.000 1.234 49 G CA -0.196 44.932 45.100 0.047 0.000 1.522 49 G HN 0.498 nan 8.290 nan 0.000 0.636 50 D N 0.467 120.919 120.400 0.087 0.000 2.454 50 D HA 0.076 4.716 4.640 0.001 0.000 0.225 50 D C 0.346 176.662 176.300 0.027 0.000 1.081 50 D CA -0.456 53.570 54.000 0.043 0.000 0.864 50 D CB 0.371 41.189 40.800 0.030 0.000 1.040 50 D HN 0.291 nan 8.370 nan 0.000 0.517 51 N N 2.549 121.253 118.700 0.007 0.000 2.279 51 N HA -0.064 4.676 4.740 0.001 0.000 0.226 51 N C 1.109 176.615 175.510 -0.007 0.000 1.126 51 N CA 0.083 53.132 53.050 -0.002 0.000 0.846 51 N CB 0.495 38.977 38.487 -0.007 0.000 1.050 51 N HN 0.376 nan 8.380 nan 0.000 0.502 52 T N -2.022 112.526 114.554 -0.009 0.000 2.915 52 T HA -0.096 4.255 4.350 0.001 0.000 0.269 52 T C 1.052 175.746 174.700 -0.011 0.000 1.071 52 T CA 1.013 63.105 62.100 -0.013 0.000 1.132 52 T CB -0.036 68.820 68.868 -0.021 0.000 0.878 52 T HN 0.235 nan 8.240 nan 0.000 0.479 53 Q N 1.358 121.153 119.800 -0.008 0.000 2.404 53 Q HA 0.511 4.851 4.340 0.001 0.000 0.368 53 Q C 1.045 177.042 176.000 -0.005 0.000 0.939 53 Q CA -0.272 55.528 55.803 -0.006 0.000 1.099 53 Q CB 0.650 29.387 28.738 -0.002 0.000 1.284 53 Q HN 0.650 nan 8.270 nan 0.000 0.421 54 G N 0.415 109.210 108.800 -0.009 0.000 2.547 54 G HA2 -0.355 3.606 3.960 0.001 0.000 0.271 54 G HA3 -0.355 3.606 3.960 0.001 0.000 0.271 54 G C 0.676 175.564 174.900 -0.021 0.000 1.209 54 G CA -0.049 45.042 45.100 -0.015 0.000 0.959 54 G HN 0.479 nan 8.290 nan 0.000 0.563 55 c N 0.626 119.204 118.600 -0.036 0.000 2.562 55 c HA 0.267 4.837 4.570 0.001 0.000 0.266 55 c C 2.979 177.041 174.090 -0.046 0.000 1.382 55 c CA 1.438 57.728 56.329 -0.064 0.000 1.742 55 c CB -1.414 41.030 42.510 -0.110 0.000 1.812 55 c HN 0.803 nan 8.230 nan 0.000 0.559 56 T N 1.680 116.227 114.554 -0.011 0.000 2.821 56 T HA -0.121 4.230 4.350 0.001 0.000 0.267 56 T C 1.851 176.580 174.700 0.048 0.000 1.046 56 T CA 1.920 64.032 62.100 0.020 0.000 1.139 56 T CB -0.275 68.606 68.868 0.022 0.000 0.871 56 T HN 0.741 nan 8.240 nan 0.000 0.454 57 S N 1.311 117.035 115.700 0.039 0.000 2.660 57 S HA 0.319 4.789 4.470 0.001 0.000 0.223 57 S C 2.002 176.684 174.600 0.137 0.000 0.963 57 S CA 0.314 58.551 58.200 0.061 0.000 0.932 57 S CB -0.296 62.915 63.200 0.018 0.000 0.775 57 S HN 0.475 nan 8.310 nan 0.000 0.531 58 A N 1.358 124.254 122.820 0.126 0.000 2.168 58 A HA 0.517 4.838 4.320 0.001 0.000 0.215 58 A C 1.525 179.305 177.584 0.326 0.000 1.152 58 A CA 0.540 52.688 52.037 0.185 0.000 0.716 58 A CB -1.125 17.894 19.000 0.032 0.000 0.794 58 A HN 1.345 nan 8.150 nan 0.000 0.465 59 G N -0.931 108.074 108.800 0.341 0.000 2.681 59 G HA2 -0.122 3.838 3.960 0.001 0.000 0.220 59 G HA3 -0.122 3.838 3.960 0.001 0.000 0.220 59 G C -2.674 172.404 174.900 0.297 0.000 1.353 59 G CA -0.296 45.025 45.100 0.368 0.000 0.872 59 G HN 0.433 nan 8.290 nan 0.000 0.557 60 P HA 0.307 nan 4.420 nan 0.000 0.289 60 P C -0.020 177.143 177.300 -0.227 0.000 1.299 60 P CA -0.423 62.627 63.100 -0.084 0.000 0.766 60 P CB 0.268 31.878 31.700 -0.149 0.000 1.226 61 H N -1.390 117.382 119.070 -0.495 0.000 2.790 61 H HA 0.065 4.621 4.556 0.001 0.000 0.358 61 H C 0.017 175.152 175.328 -0.322 0.000 1.103 61 H CA -0.636 55.093 56.048 -0.532 0.000 1.426 61 H CB -0.031 29.429 29.762 -0.504 0.000 1.424 61 H HN 0.272 nan 8.280 nan 0.000 0.599 62 F N 3.227 123.074 119.950 -0.171 0.000 2.541 62 F HA 0.032 4.559 4.527 0.001 0.000 0.378 62 F C 0.024 175.757 175.800 -0.112 0.000 1.068 62 F CA -0.634 57.268 58.000 -0.163 0.000 1.199 62 F CB -0.062 38.876 39.000 -0.104 0.000 1.091 62 F HN 0.473 nan 8.300 nan 0.000 0.555 63 N N 8.131 126.608 118.700 -0.372 0.000 2.711 63 N HA 0.317 5.058 4.740 0.001 0.000 0.263 63 N C -2.128 173.198 175.510 -0.307 0.000 1.667 63 N CA -1.582 51.270 53.050 -0.329 0.000 0.785 63 N CB 0.635 38.970 38.487 -0.253 0.000 1.231 63 N HN 0.260 nan 8.380 nan 0.000 0.503 64 P HA -0.043 nan 4.420 nan 0.000 0.222 64 P C 0.784 178.003 177.300 -0.135 0.000 1.147 64 P CA 0.790 63.721 63.100 -0.281 0.000 0.790 64 P CB 0.565 32.026 31.700 -0.400 0.000 0.780 65 L N -0.831 120.342 121.223 -0.082 0.000 2.628 65 L HA 0.166 4.507 4.340 0.001 0.000 0.229 65 L C 0.368 177.232 176.870 -0.009 0.000 1.137 65 L CA -0.117 54.715 54.840 -0.015 0.000 0.909 65 L CB -0.657 41.418 42.059 0.026 0.000 1.137 65 L HN -0.185 nan 8.230 nan 0.000 0.470 66 S N 0.536 116.228 115.700 -0.014 0.000 3.550 66 S HA -0.184 4.286 4.470 0.001 0.000 0.372 66 S C 0.336 174.959 174.600 0.037 0.000 0.966 66 S CA 0.921 59.127 58.200 0.009 0.000 1.229 66 S CB -1.283 61.917 63.200 0.001 0.000 0.917 66 S HN 0.467 nan 8.310 nan 0.000 0.496 67 K N 0.339 120.783 120.400 0.073 0.000 2.416 67 K HA 0.514 4.834 4.320 0.001 0.000 0.244 67 K C 0.450 177.088 176.600 0.063 0.000 1.044 67 K CA -0.950 55.362 56.287 0.041 0.000 0.972 67 K CB 0.954 33.453 32.500 -0.002 0.000 1.286 67 K HN 0.099 nan 8.250 nan 0.000 0.500 68 K N 0.425 120.792 120.400 -0.055 0.000 2.109 68 K HA 0.142 4.462 4.320 0.001 0.000 0.243 68 K C -0.385 175.925 176.600 -0.484 0.000 1.006 68 K CA -0.547 55.672 56.287 -0.112 0.000 0.917 68 K CB 0.606 33.066 32.500 -0.067 0.000 1.081 68 K HN 0.430 nan 8.250 nan 0.000 0.468 69 H N -0.793 117.875 119.070 -0.670 0.000 2.815 69 H HA 0.310 4.866 4.556 0.001 0.000 0.350 69 H C -0.019 175.119 175.328 -0.317 0.000 1.080 69 H CA 1.084 56.705 56.048 -0.712 0.000 1.433 69 H CB 0.608 30.209 29.762 -0.268 0.000 1.432 69 H HN 0.640 nan 8.280 nan 0.000 0.592 70 G N 1.638 109.949 108.800 -0.815 0.000 2.706 70 G HA2 0.489 4.450 3.960 0.001 0.000 0.307 70 G HA3 0.489 4.450 3.960 0.001 0.000 0.307 70 G C -0.490 174.125 174.900 -0.476 0.000 1.307 70 G CA -0.493 44.325 45.100 -0.471 0.000 0.790 70 G HN 0.888 nan 8.290 nan 0.000 0.503 71 G N -0.849 107.820 108.800 -0.217 0.000 2.502 71 G HA2 0.575 4.536 3.960 0.001 0.000 0.305 71 G HA3 0.575 4.536 3.960 0.001 0.000 0.305 71 G C -1.013 173.834 174.900 -0.089 0.000 1.190 71 G CA -0.953 44.078 45.100 -0.114 0.000 0.933 71 G HN 0.343 nan 8.290 nan 0.000 0.503 72 P HA -0.064 nan 4.420 nan 0.000 0.220 72 P C 1.073 178.359 177.300 -0.023 0.000 1.148 72 P CA 0.986 64.079 63.100 -0.012 0.000 0.803 72 P CB 0.318 32.037 31.700 0.032 0.000 0.782 73 K N -0.409 119.977 120.400 -0.025 0.000 2.444 73 K HA 0.108 4.429 4.320 0.001 0.000 0.193 73 K C 0.336 176.912 176.600 -0.039 0.000 1.024 73 K CA 0.237 56.508 56.287 -0.026 0.000 1.077 73 K CB -0.262 32.229 32.500 -0.016 0.000 0.833 73 K HN 0.262 nan 8.250 nan 0.000 0.517 74 D N 1.122 121.488 120.400 -0.057 0.000 2.313 74 D HA -0.015 4.626 4.640 0.001 0.000 0.247 74 D C 1.255 177.515 176.300 -0.067 0.000 1.094 74 D CA -0.036 53.925 54.000 -0.065 0.000 0.925 74 D CB 1.422 42.168 40.800 -0.090 0.000 1.188 74 D HN -0.076 nan 8.370 nan 0.000 0.430 75 E N 0.818 120.983 120.200 -0.059 0.000 2.072 75 E HA -0.174 4.177 4.350 0.001 0.000 0.190 75 E C 0.142 176.701 176.600 -0.068 0.000 0.982 75 E CA 0.976 57.342 56.400 -0.057 0.000 0.803 75 E CB 0.095 29.768 29.700 -0.044 0.000 0.755 75 E HN 0.336 nan 8.360 nan 0.000 0.453 76 E N 0.947 121.101 120.200 -0.076 0.000 1.963 76 E HA 0.203 4.553 4.350 0.001 0.000 0.274 76 E C -0.797 175.715 176.600 -0.146 0.000 1.061 76 E CA -0.275 56.071 56.400 -0.091 0.000 0.847 76 E CB -0.041 29.611 29.700 -0.080 0.000 1.083 76 E HN 0.257 nan 8.360 nan 0.000 0.402 77 R N 1.861 122.268 120.500 -0.155 0.000 2.716 77 R HA 0.440 4.781 4.340 0.001 0.000 0.271 77 R C -0.883 175.324 176.300 -0.155 0.000 1.028 77 R CA -0.955 55.000 56.100 -0.241 0.000 0.883 77 R CB 0.677 30.861 30.300 -0.193 0.000 1.250 77 R HN 0.348 nan 8.270 nan 0.000 0.465 78 H N -0.366 118.650 119.070 -0.091 0.000 2.547 78 H HA 0.139 4.696 4.556 0.001 0.000 0.362 78 H C 1.040 176.311 175.328 -0.095 0.000 1.181 78 H CA -0.666 55.339 56.048 -0.073 0.000 1.376 78 H CB 1.673 31.439 29.762 0.006 0.000 1.488 78 H HN 0.267 nan 8.280 nan 0.000 0.583 79 V N 1.935 121.837 119.914 -0.020 0.000 2.407 79 V HA -0.186 3.935 4.120 0.001 0.000 0.248 79 V C 2.216 178.349 176.094 0.065 0.000 1.055 79 V CA 2.316 64.590 62.300 -0.044 0.000 1.049 79 V CB -0.647 31.045 31.823 -0.218 0.000 0.662 79 V HN 1.056 nan 8.190 nan 0.000 0.455 80 G N -0.671 108.192 108.800 0.105 0.000 2.956 80 G HA2 -0.054 3.906 3.960 0.001 0.000 0.207 80 G HA3 -0.054 3.906 3.960 0.001 0.000 0.207 80 G C 0.097 175.024 174.900 0.044 0.000 1.162 80 G CA -0.107 45.068 45.100 0.124 0.000 0.796 80 G HN 0.438 nan 8.290 nan 0.000 0.527 81 D N 0.918 121.348 120.400 0.050 0.000 2.422 81 D HA 0.216 4.857 4.640 0.001 0.000 0.227 81 D C 1.020 177.385 176.300 0.108 0.000 1.190 81 D CA -0.078 53.959 54.000 0.061 0.000 0.905 81 D CB 1.211 41.957 40.800 -0.091 0.000 1.034 81 D HN 0.123 nan 8.370 nan 0.000 0.507 82 L N 1.340 122.674 121.223 0.186 0.000 2.741 82 L HA 0.251 4.592 4.340 0.001 0.000 0.237 82 L C 1.517 178.528 176.870 0.234 0.000 1.178 82 L CA -0.356 54.599 54.840 0.191 0.000 0.973 82 L CB -0.370 41.813 42.059 0.208 0.000 1.255 82 L HN 0.496 nan 8.230 nan 0.000 0.498 83 G N 1.121 110.057 108.800 0.227 0.000 2.527 83 G HA2 -0.266 3.695 3.960 0.001 0.000 0.268 83 G HA3 -0.266 3.695 3.960 0.001 0.000 0.268 83 G C -0.185 174.829 174.900 0.190 0.000 1.175 83 G CA -0.369 44.846 45.100 0.191 0.000 0.962 83 G HN 0.332 nan 8.290 nan 0.000 0.560 84 N N -0.053 118.724 118.700 0.129 0.000 2.292 84 N HA 0.633 5.374 4.740 0.001 0.000 0.303 84 N C 0.025 175.551 175.510 0.027 0.000 1.140 84 N CA 0.262 53.367 53.050 0.092 0.000 0.788 84 N CB 2.166 40.685 38.487 0.054 0.000 1.361 84 N HN 1.226 nan 8.380 nan 0.000 0.489 85 V N -1.418 118.481 119.914 -0.025 0.000 2.769 85 V HA 0.737 4.858 4.120 0.001 0.000 0.312 85 V C 0.010 176.090 176.094 -0.024 0.000 1.058 85 V CA -0.470 61.751 62.300 -0.132 0.000 0.952 85 V CB 1.661 33.257 31.823 -0.378 0.000 1.019 85 V HN 0.550 nan 8.190 nan 0.000 0.445 86 T N 2.917 117.453 114.554 -0.030 0.000 2.809 86 T HA 0.755 5.105 4.350 0.001 0.000 0.284 86 T C 0.002 174.714 174.700 0.019 0.000 0.992 86 T CA 0.057 62.166 62.100 0.014 0.000 0.957 86 T CB 1.249 70.114 68.868 -0.006 0.000 0.942 86 T HN 1.314 nan 8.240 nan 0.000 0.439 87 A N 3.503 126.370 122.820 0.078 0.000 2.309 87 A HA 0.606 4.926 4.320 0.001 0.000 0.298 87 A C 0.477 178.080 177.584 0.031 0.000 1.165 87 A CA -0.841 51.224 52.037 0.046 0.000 0.821 87 A CB 0.191 19.238 19.000 0.079 0.000 1.102 87 A HN 0.876 nan 8.150 nan 0.000 0.500 88 D N 1.565 121.970 120.400 0.008 0.000 2.356 88 D HA 0.017 4.657 4.640 0.001 0.000 0.258 88 D C 1.131 177.438 176.300 0.011 0.000 1.279 88 D CA 0.051 54.054 54.000 0.005 0.000 1.016 88 D CB 0.334 41.131 40.800 -0.004 0.000 1.107 88 D HN 0.556 nan 8.370 nan 0.000 0.544 89 K N -1.019 119.386 120.400 0.007 0.000 2.362 89 K HA -0.079 4.241 4.320 0.001 0.000 0.200 89 K C 0.548 177.152 176.600 0.007 0.000 1.046 89 K CA 0.748 57.040 56.287 0.009 0.000 0.952 89 K CB -0.341 32.163 32.500 0.006 0.000 0.753 89 K HN 0.172 nan 8.250 nan 0.000 0.466 90 N N 0.678 119.379 118.700 0.002 0.000 2.322 90 N HA 0.041 4.781 4.740 0.001 0.000 0.194 90 N C 0.577 176.084 175.510 -0.005 0.000 1.126 90 N CA 0.876 53.925 53.050 -0.002 0.000 0.845 90 N CB 1.092 39.575 38.487 -0.005 0.000 0.976 90 N HN 0.560 nan 8.380 nan 0.000 0.475 91 G N 0.163 108.962 108.800 -0.001 0.000 2.143 91 G HA2 -0.253 3.708 3.960 0.001 0.000 0.249 91 G HA3 -0.253 3.708 3.960 0.001 0.000 0.249 91 G C -0.140 174.741 174.900 -0.031 0.000 0.981 91 G CA 0.064 45.157 45.100 -0.011 0.000 0.665 91 G HN 0.177 nan 8.290 nan 0.000 0.528 92 V N 0.717 120.616 119.914 -0.026 0.000 2.394 92 V HA 0.779 4.899 4.120 0.001 0.000 0.282 92 V C 0.588 176.655 176.094 -0.044 0.000 1.031 92 V CA -0.114 62.162 62.300 -0.039 0.000 0.881 92 V CB 1.512 33.317 31.823 -0.030 0.000 0.982 92 V HN 1.158 nan 8.190 nan 0.000 0.451 93 A N 6.493 129.271 122.820 -0.069 0.000 2.303 93 A HA 0.814 5.135 4.320 0.001 0.000 0.320 93 A C -0.722 176.798 177.584 -0.105 0.000 1.192 93 A CA -0.542 51.443 52.037 -0.086 0.000 0.821 93 A CB 0.663 19.589 19.000 -0.123 0.000 1.188 93 A HN 0.596 nan 8.150 nan 0.000 0.492 94 I N 3.262 123.777 120.570 -0.091 0.000 2.331 94 I HA 0.292 4.462 4.170 0.001 0.000 0.292 94 I C -0.129 175.918 176.117 -0.117 0.000 0.998 94 I CA -0.524 60.725 61.300 -0.086 0.000 1.267 94 I CB 1.207 39.173 38.000 -0.056 0.000 1.386 94 I HN 0.296 nan 8.210 nan 0.000 0.476 95 V N 5.942 125.776 119.914 -0.133 0.000 2.394 95 V HA 0.377 4.497 4.120 0.001 0.000 0.282 95 V C -0.368 175.675 176.094 -0.084 0.000 1.031 95 V CA -0.387 61.815 62.300 -0.163 0.000 0.881 95 V CB 1.696 33.383 31.823 -0.227 0.000 0.982 95 V HN 0.760 nan 8.190 nan 0.000 0.451 96 D N 4.405 124.770 120.400 -0.059 0.000 2.337 96 D HA 0.491 5.131 4.640 0.001 0.000 0.238 96 D C -1.105 175.194 176.300 -0.001 0.000 1.331 96 D CA -0.118 53.866 54.000 -0.025 0.000 0.967 96 D CB 0.620 41.407 40.800 -0.023 0.000 1.382 96 D HN 0.430 nan 8.370 nan 0.000 0.549 97 I N 2.413 122.996 120.570 0.023 0.000 2.545 97 I HA 0.471 4.641 4.170 0.001 0.000 0.292 97 I C -0.589 175.561 176.117 0.055 0.000 1.040 97 I CA -1.237 60.094 61.300 0.053 0.000 1.068 97 I CB 2.358 40.425 38.000 0.111 0.000 1.251 97 I HN 0.022 nan 8.210 nan 0.000 0.424 98 V N 4.176 124.120 119.914 0.049 0.000 2.384 98 V HA 0.363 4.484 4.120 0.001 0.000 0.287 98 V C -0.893 175.233 176.094 0.053 0.000 1.020 98 V CA -0.349 61.981 62.300 0.049 0.000 0.850 98 V CB 1.757 33.599 31.823 0.032 0.000 0.987 98 V HN 0.684 nan 8.190 nan 0.000 0.436 99 D N 5.458 125.897 120.400 0.065 0.000 2.646 99 D HA 0.569 5.209 4.640 0.001 0.000 0.245 99 D C -1.858 174.461 176.300 0.031 0.000 1.099 99 D CA -1.571 52.461 54.000 0.054 0.000 0.849 99 D CB 3.165 44.017 40.800 0.087 0.000 1.448 99 D HN 0.273 nan 8.370 nan 0.000 0.489 100 P HA 0.096 nan 4.420 nan 0.000 0.251 100 P C 0.847 178.101 177.300 -0.077 0.000 1.223 100 P CA 0.279 63.360 63.100 -0.031 0.000 0.796 100 P CB 0.705 32.381 31.700 -0.040 0.000 1.068 101 L N -0.491 120.687 121.223 -0.074 0.000 2.425 101 L HA 0.227 4.567 4.340 0.001 0.000 0.215 101 L C 1.608 178.431 176.870 -0.078 0.000 1.065 101 L CA -0.057 54.687 54.840 -0.160 0.000 0.842 101 L CB -0.118 41.867 42.059 -0.124 0.000 1.033 101 L HN -0.125 nan 8.230 nan 0.000 0.474 102 I N -2.698 117.904 120.570 0.052 0.000 2.945 102 I HA 0.373 4.544 4.170 0.001 0.000 0.292 102 I C 0.269 176.466 176.117 0.133 0.000 1.093 102 I CA 0.027 61.420 61.300 0.154 0.000 1.336 102 I CB 1.319 39.417 38.000 0.162 0.000 1.435 102 I HN -0.088 nan 8.210 nan 0.000 0.593 103 S N 2.692 118.491 115.700 0.165 0.000 2.656 103 S HA 0.560 5.030 4.470 0.001 0.000 0.273 103 S C -0.247 174.393 174.600 0.068 0.000 1.168 103 S CA -0.886 57.388 58.200 0.123 0.000 0.817 103 S CB 1.557 64.853 63.200 0.160 0.000 1.146 103 S HN 0.723 nan 8.310 nan 0.000 0.475 104 L N 2.022 123.274 121.223 0.048 0.000 2.857 104 L HA 0.415 4.755 4.340 0.001 0.000 0.249 104 L C -0.175 176.699 176.870 0.006 0.000 1.172 104 L CA -0.085 54.756 54.840 0.000 0.000 0.980 104 L CB 0.357 42.424 42.059 0.013 0.000 1.299 104 L HN 0.708 nan 8.230 nan 0.000 0.535 105 S N -1.669 114.052 115.700 0.035 0.000 2.552 105 S HA 0.783 5.253 4.470 0.001 0.000 0.272 105 S C -0.231 174.402 174.600 0.056 0.000 1.150 105 S CA -0.236 57.982 58.200 0.030 0.000 0.849 105 S CB 2.116 65.333 63.200 0.028 0.000 1.113 105 S HN 0.344 nan 8.310 nan 0.000 0.458 106 G N 1.541 110.361 108.800 0.033 0.000 2.615 106 G HA2 -0.168 3.792 3.960 0.001 0.000 0.218 106 G HA3 -0.168 3.792 3.960 0.001 0.000 0.218 106 G C 0.386 175.288 174.900 0.003 0.000 1.339 106 G CA 0.359 45.479 45.100 0.033 0.000 0.884 106 G HN 1.085 nan 8.290 nan 0.000 0.559 107 E N -1.046 119.113 120.200 -0.068 0.000 2.171 107 E HA -0.157 4.193 4.350 0.001 0.000 0.197 107 E C 1.587 178.003 176.600 -0.307 0.000 0.997 107 E CA 1.851 58.100 56.400 -0.251 0.000 0.810 107 E CB -0.121 29.274 29.700 -0.508 0.000 0.738 107 E HN 0.535 nan 8.360 nan 0.000 0.467 108 Y N 0.159 120.543 120.300 0.140 0.000 2.493 108 Y HA 0.208 4.759 4.550 0.001 0.000 0.275 108 Y C 0.708 176.761 175.900 0.255 0.000 1.183 108 Y CA -0.198 58.043 58.100 0.235 0.000 1.258 108 Y CB 0.467 38.994 38.460 0.111 0.000 1.108 108 Y HN -0.150 nan 8.280 nan 0.000 0.521 109 S N 1.478 117.284 115.700 0.176 0.000 2.537 109 S HA 0.092 4.562 4.470 0.001 0.000 0.286 109 S C 1.169 175.691 174.600 -0.131 0.000 1.299 109 S CA -0.346 57.875 58.200 0.034 0.000 1.067 109 S CB 0.080 63.259 63.200 -0.035 0.000 0.864 109 S HN 0.506 nan 8.310 nan 0.000 0.494 110 I N 3.073 123.537 120.570 -0.177 0.000 3.928 110 I HA 0.380 4.551 4.170 0.001 0.000 0.335 110 I C -0.216 175.699 176.117 -0.337 0.000 1.325 110 I CA -0.573 60.522 61.300 -0.341 0.000 1.107 110 I CB 0.021 37.849 38.000 -0.287 0.000 1.014 110 I HN 0.358 nan 8.210 nan 0.000 0.400 111 I N 3.586 124.005 120.570 -0.252 0.000 2.683 111 I HA 0.135 4.306 4.170 0.001 0.000 0.286 111 I C 1.553 177.560 176.117 -0.183 0.000 1.175 111 I CA 1.242 62.418 61.300 -0.207 0.000 1.429 111 I CB -0.072 37.849 38.000 -0.133 0.000 1.371 111 I HN 0.605 nan 8.210 nan 0.000 0.569 112 G N 6.126 114.834 108.800 -0.153 0.000 2.179 112 G HA2 -0.252 3.709 3.960 0.001 0.000 0.260 112 G HA3 -0.252 3.709 3.960 0.001 0.000 0.260 112 G C 0.582 175.405 174.900 -0.128 0.000 0.977 112 G CA -0.095 44.937 45.100 -0.113 0.000 0.641 112 G HN 0.597 nan 8.290 nan 0.000 0.533 113 R N -0.680 119.706 120.500 -0.191 0.000 2.867 113 R HA 0.732 5.072 4.340 0.001 0.000 0.227 113 R C -0.551 175.679 176.300 -0.117 0.000 1.372 113 R CA -0.358 55.630 56.100 -0.188 0.000 1.083 113 R CB 0.705 30.792 30.300 -0.355 0.000 1.596 113 R HN 0.114 nan 8.270 nan 0.000 0.522 114 T N 1.308 115.823 114.554 -0.064 0.000 2.807 114 T HA 0.314 4.665 4.350 0.001 0.000 0.279 114 T C -0.704 173.991 174.700 -0.008 0.000 0.993 114 T CA -0.595 61.489 62.100 -0.026 0.000 0.970 114 T CB 1.317 70.184 68.868 -0.002 0.000 0.950 114 T HN 0.177 nan 8.240 nan 0.000 0.441 115 M N 4.240 123.827 119.600 -0.023 0.000 2.146 115 M HA 0.488 4.968 4.480 0.001 0.000 0.357 115 M C -1.169 175.091 176.300 -0.067 0.000 1.261 115 M CA -0.709 54.561 55.300 -0.050 0.000 1.106 115 M CB 0.363 32.968 32.600 0.007 0.000 1.612 115 M HN 0.353 nan 8.290 nan 0.000 0.470 116 V N 5.382 125.244 119.914 -0.086 0.000 2.604 116 V HA 0.613 4.733 4.120 0.001 0.000 0.305 116 V C -1.065 174.987 176.094 -0.069 0.000 1.043 116 V CA -0.966 61.241 62.300 -0.155 0.000 0.888 116 V CB 2.039 33.631 31.823 -0.386 0.000 0.995 116 V HN 0.609 nan 8.190 nan 0.000 0.429 117 V N 5.087 124.978 119.914 -0.039 0.000 2.398 117 V HA 0.554 4.675 4.120 0.001 0.000 0.286 117 V C -0.281 175.786 176.094 -0.045 0.000 1.026 117 V CA -0.218 62.139 62.300 0.096 0.000 0.868 117 V CB 1.181 33.088 31.823 0.140 0.000 0.982 117 V HN 0.901 nan 8.190 nan 0.000 0.443 118 H N 3.627 122.788 119.070 0.151 0.000 2.508 118 H HA 0.290 4.846 4.556 0.001 0.000 0.344 118 H C 0.606 176.087 175.328 0.256 0.000 1.192 118 H CA 0.011 56.164 56.048 0.174 0.000 1.290 118 H CB 1.992 31.871 29.762 0.195 0.000 1.571 118 H HN 0.820 nan 8.280 nan 0.000 0.555 119 E N 0.693 121.110 120.200 0.363 0.000 2.072 119 E HA -0.077 4.273 4.350 0.001 0.000 0.191 119 E C -0.136 176.625 176.600 0.269 0.000 0.985 119 E CA 1.023 57.605 56.400 0.304 0.000 0.801 119 E CB 0.368 30.182 29.700 0.190 0.000 0.750 119 E HN 0.331 nan 8.360 nan 0.000 0.452 120 K N 0.337 120.845 120.400 0.179 0.000 2.280 120 K HA 0.407 4.727 4.320 0.001 0.000 0.234 120 K C -2.625 173.974 176.600 -0.001 0.000 1.028 120 K CA -2.286 54.019 56.287 0.030 0.000 0.882 120 K CB 0.984 33.509 32.500 0.041 0.000 1.194 120 K HN -0.142 nan 8.250 nan 0.000 0.458 121 P HA -0.012 nan 4.420 nan 0.000 0.271 121 P C -0.753 176.574 177.300 0.046 0.000 1.218 121 P CA 0.021 63.107 63.100 -0.024 0.000 0.780 121 P CB 0.405 32.083 31.700 -0.036 0.000 0.901 122 D N 1.858 122.319 120.400 0.101 0.000 2.277 122 D HA 0.010 4.651 4.640 0.001 0.000 0.249 122 D C 0.377 176.766 176.300 0.149 0.000 1.134 122 D CA -0.246 53.866 54.000 0.186 0.000 0.863 122 D CB 0.499 41.514 40.800 0.359 0.000 1.143 122 D HN 0.313 nan 8.370 nan 0.000 0.458 123 D N 3.812 124.288 120.400 0.128 0.000 2.336 123 D HA -0.057 4.584 4.640 0.001 0.000 0.229 123 D C 1.051 177.416 176.300 0.108 0.000 1.061 123 D CA -0.131 53.924 54.000 0.091 0.000 0.875 123 D CB -0.669 40.165 40.800 0.056 0.000 0.904 123 D HN 0.566 nan 8.370 nan 0.000 0.525 124 L N -1.220 120.107 121.223 0.173 0.000 3.843 124 L HA -0.222 4.119 4.340 0.001 0.000 0.411 124 L C 1.304 178.206 176.870 0.052 0.000 1.205 124 L CA 0.154 55.047 54.840 0.088 0.000 0.945 124 L CB -2.365 39.708 42.059 0.024 0.000 1.929 124 L HN 0.383 nan 8.230 nan 0.000 0.934 125 G N -0.340 108.573 108.800 0.188 0.000 2.148 125 G HA2 -0.344 3.616 3.960 0.001 0.000 0.254 125 G HA3 -0.344 3.616 3.960 0.001 0.000 0.254 125 G C 0.674 175.602 174.900 0.047 0.000 0.981 125 G CA 0.646 45.822 45.100 0.127 0.000 0.670 125 G HN 0.569 nan 8.290 nan 0.000 0.528 126 R N -0.101 120.425 120.500 0.043 0.000 2.586 126 R HA 0.342 4.683 4.340 0.001 0.000 0.336 126 R C 2.228 178.541 176.300 0.020 0.000 1.060 126 R CA 0.427 56.539 56.100 0.021 0.000 1.079 126 R CB 0.346 30.654 30.300 0.014 0.000 1.317 126 R HN 0.262 nan 8.270 nan 0.000 0.568 127 G N -0.278 108.537 108.800 0.025 0.000 2.623 127 G HA2 0.067 4.028 3.960 0.001 0.000 0.214 127 G HA3 0.067 4.028 3.960 0.001 0.000 0.214 127 G C 1.037 175.943 174.900 0.010 0.000 1.138 127 G CA 0.604 45.714 45.100 0.017 0.000 0.794 127 G HN 0.431 nan 8.290 nan 0.000 0.535 128 G N -0.098 108.708 108.800 0.009 0.000 2.157 128 G HA2 -0.261 3.700 3.960 0.001 0.000 0.248 128 G HA3 -0.261 3.700 3.960 0.001 0.000 0.248 128 G C 0.165 175.067 174.900 0.003 0.000 0.979 128 G CA 0.378 45.481 45.100 0.005 0.000 0.650 128 G HN 0.980 nan 8.290 nan 0.000 0.529 129 N N -0.417 118.284 118.700 0.002 0.000 2.531 129 N HA 0.501 5.241 4.740 0.001 0.000 0.290 129 N C 0.774 176.283 175.510 -0.002 0.000 1.257 129 N CA -0.447 52.603 53.050 -0.000 0.000 0.863 129 N CB 0.923 39.409 38.487 -0.002 0.000 1.320 129 N HN 0.129 nan 8.380 nan 0.000 0.538 130 E N -0.350 119.848 120.200 -0.004 0.000 2.077 130 E HA -0.276 4.074 4.350 0.001 0.000 0.193 130 E C 0.898 177.490 176.600 -0.013 0.000 0.989 130 E CA 1.192 57.589 56.400 -0.005 0.000 0.800 130 E CB 0.064 29.761 29.700 -0.005 0.000 0.746 130 E HN 0.677 nan 8.360 nan 0.000 0.452 131 E N 0.416 120.604 120.200 -0.019 0.000 2.130 131 E HA -0.197 4.154 4.350 0.001 0.000 0.196 131 E C 1.942 178.509 176.600 -0.055 0.000 0.998 131 E CA 1.467 57.844 56.400 -0.038 0.000 0.806 131 E CB -0.471 29.210 29.700 -0.032 0.000 0.738 131 E HN 0.127 nan 8.360 nan 0.000 0.459 132 S N -1.088 114.594 115.700 -0.030 0.000 2.383 132 S HA -0.175 4.295 4.470 0.001 0.000 0.229 132 S C 1.929 176.537 174.600 0.013 0.000 1.030 132 S CA 1.989 60.181 58.200 -0.013 0.000 1.002 132 S CB -0.720 62.491 63.200 0.018 0.000 0.829 132 S HN 0.637 nan 8.310 nan 0.000 0.467 133 T N -1.782 112.780 114.554 0.013 0.000 3.160 133 T HA 0.200 4.550 4.350 0.001 0.000 0.257 133 T C 1.323 176.054 174.700 0.051 0.000 1.147 133 T CA 0.513 62.634 62.100 0.035 0.000 1.064 133 T CB -0.063 68.813 68.868 0.014 0.000 0.949 133 T HN 0.410 nan 8.240 nan 0.000 0.526 134 K N 0.531 120.923 120.400 -0.014 0.000 2.325 134 K HA 0.135 4.455 4.320 0.001 0.000 0.203 134 K C 1.915 178.373 176.600 -0.238 0.000 1.128 134 K CA 1.029 57.299 56.287 -0.029 0.000 0.931 134 K CB 0.651 33.101 32.500 -0.083 0.000 1.125 134 K HN 0.449 nan 8.250 nan 0.000 0.487 135 T N -3.479 110.832 114.554 -0.405 0.000 3.087 135 T HA 0.230 4.580 4.350 0.001 0.000 0.283 135 T C 1.126 175.395 174.700 -0.719 0.000 0.956 135 T CA 0.338 62.074 62.100 -0.605 0.000 0.894 135 T CB 1.085 69.757 68.868 -0.327 0.000 1.160 135 T HN 0.284 nan 8.240 nan 0.000 0.532 136 G N 2.763 111.176 108.800 -0.646 0.000 2.153 136 G HA2 -0.342 3.618 3.960 0.001 0.000 0.252 136 G HA3 -0.342 3.618 3.960 0.001 0.000 0.252 136 G C 0.406 175.256 174.900 -0.082 0.000 0.994 136 G CA 0.117 45.081 45.100 -0.227 0.000 0.698 136 G HN 0.651 nan 8.290 nan 0.000 0.521 137 N N -2.226 116.413 118.700 -0.103 0.000 2.725 137 N HA -0.279 4.462 4.740 0.001 0.000 0.249 137 N C 1.443 176.936 175.510 -0.028 0.000 1.103 137 N CA 1.496 54.519 53.050 -0.045 0.000 0.707 137 N CB -1.314 37.165 38.487 -0.013 0.000 1.043 137 N HN 1.524 nan 8.380 nan 0.000 0.553 138 A N -0.213 122.565 122.820 -0.070 0.000 2.167 138 A HA 0.422 4.743 4.320 0.001 0.000 0.214 138 A C 1.593 179.188 177.584 0.018 0.000 1.151 138 A CA 1.775 53.777 52.037 -0.058 0.000 0.735 138 A CB -0.128 18.762 19.000 -0.184 0.000 0.802 138 A HN 1.160 nan 8.150 nan 0.000 0.467 139 G N -0.420 108.403 108.800 0.039 0.000 2.525 139 G HA2 -0.115 3.846 3.960 0.001 0.000 0.248 139 G HA3 -0.115 3.846 3.960 0.001 0.000 0.248 139 G C 0.391 175.462 174.900 0.284 0.000 1.238 139 G CA 0.395 45.574 45.100 0.131 0.000 0.926 139 G HN 1.749 nan 8.290 nan 0.000 0.574 140 S N -0.044 115.794 115.700 0.230 0.000 2.603 140 S HA 0.579 5.049 4.470 0.001 0.000 0.268 140 S C 0.479 175.205 174.600 0.211 0.000 1.317 140 S CA 0.161 58.486 58.200 0.208 0.000 1.012 140 S CB 1.041 64.308 63.200 0.112 0.000 0.926 140 S HN 0.805 nan 8.310 nan 0.000 0.539 141 R N 1.859 122.390 120.500 0.052 0.000 2.248 141 R HA 0.273 4.613 4.340 0.001 0.000 0.337 141 R C 0.634 176.884 176.300 -0.084 0.000 1.106 141 R CA -0.246 55.765 56.100 -0.149 0.000 0.959 141 R CB 0.046 30.239 30.300 -0.177 0.000 1.075 141 R HN 0.653 nan 8.270 nan 0.000 0.480 142 L N 1.489 122.672 121.223 -0.067 0.000 2.109 142 L HA 0.030 4.371 4.340 0.001 0.000 0.207 142 L C 0.931 177.768 176.870 -0.055 0.000 1.086 142 L CA 0.949 55.765 54.840 -0.039 0.000 0.760 142 L CB -0.064 41.974 42.059 -0.035 0.000 0.910 142 L HN 0.622 nan 8.230 nan 0.000 0.437 143 A N -1.339 121.436 122.820 -0.074 0.000 2.604 143 A HA 0.612 4.933 4.320 0.001 0.000 0.295 143 A C -1.215 176.328 177.584 -0.068 0.000 1.067 143 A CA -0.525 51.478 52.037 -0.057 0.000 0.683 143 A CB 1.287 20.264 19.000 -0.039 0.000 1.281 143 A HN 0.251 nan 8.150 nan 0.000 0.407 144 c N -0.884 117.685 118.600 -0.052 0.000 3.312 144 c HA 1.033 5.604 4.570 0.001 0.000 0.332 144 c C 0.006 174.079 174.090 -0.028 0.000 1.340 144 c CA -0.066 56.229 56.329 -0.057 0.000 1.265 144 c CB 1.210 43.661 42.510 -0.099 0.000 1.563 144 c HN 2.435 nan 8.230 nan 0.000 0.471 145 G N 0.088 108.877 108.800 -0.018 0.000 2.720 145 G HA2 0.631 4.592 3.960 0.001 0.000 0.295 145 G HA3 0.631 4.592 3.960 0.001 0.000 0.295 145 G C -1.603 173.292 174.900 -0.010 0.000 1.437 145 G CA -0.529 44.567 45.100 -0.007 0.000 0.886 145 G HN 1.271 nan 8.290 nan 0.000 0.509 146 V N 1.664 121.570 119.914 -0.013 0.000 2.530 146 V HA 0.273 4.393 4.120 0.001 0.000 0.282 146 V C 0.549 176.624 176.094 -0.031 0.000 1.048 146 V CA -0.298 61.986 62.300 -0.026 0.000 0.997 146 V CB 1.173 32.983 31.823 -0.023 0.000 0.987 146 V HN 0.546 nan 8.190 nan 0.000 0.477 147 I N 4.635 125.162 120.570 -0.073 0.000 2.436 147 I HA 0.430 4.600 4.170 0.001 0.000 0.289 147 I C 0.982 177.038 176.117 -0.101 0.000 1.083 147 I CA 0.662 61.894 61.300 -0.113 0.000 1.372 147 I CB 0.625 38.451 38.000 -0.290 0.000 1.408 147 I HN 0.751 nan 8.210 nan 0.000 0.516 148 G N 6.450 115.222 108.800 -0.048 0.000 2.511 148 G HA2 0.674 4.635 3.960 0.001 0.000 0.318 148 G HA3 0.674 4.635 3.960 0.001 0.000 0.318 148 G C -0.485 174.409 174.900 -0.011 0.000 1.210 148 G CA -0.858 44.223 45.100 -0.031 0.000 0.969 148 G HN 0.453 nan 8.290 nan 0.000 0.484 149 I N 1.143 121.709 120.570 -0.007 0.000 2.618 149 I HA 0.344 4.514 4.170 0.001 0.000 0.284 149 I C 0.887 177.026 176.117 0.037 0.000 1.146 149 I CA 0.093 61.401 61.300 0.012 0.000 1.425 149 I CB 1.047 39.050 38.000 0.004 0.000 1.383 149 I HN 0.492 nan 8.210 nan 0.000 0.562 150 A N 6.920 129.777 122.820 0.062 0.000 2.350 150 A HA 0.579 4.900 4.320 0.001 0.000 0.318 150 A C -0.235 177.386 177.584 0.062 0.000 1.132 150 A CA -0.778 51.306 52.037 0.078 0.000 0.811 150 A CB 1.305 20.383 19.000 0.131 0.000 1.313 150 A HN 0.736 nan 8.150 nan 0.000 0.454 151 K N 0.000 120.433 120.400 0.055 0.000 2.780 151 K HA 0.000 4.320 4.320 0.001 0.000 0.191 151 K CA 0.000 56.311 56.287 0.039 0.000 0.838 151 K CB 0.000 32.519 32.500 0.032 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543