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 1yfn_1_C DATA FIRST_RESID 5 DATA SEQUENCE QLTPRRPYLL RAFYEWLLDN QLTPHLVVDV TLPGVQVPME YARDGQIVLN DATA SEQUENCE IAPRAVGNLE LANDEVRFNA RFGGIPRQVS VPLAAVLAIY ARENGAGTMF DATA SEQUENCE EPEAAYD 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.982 176.000 -0.029 0.000 1.003 5 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 5 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 6 L N 3.787 124.987 121.223 -0.038 0.000 2.439 6 L HA 0.486 4.826 4.340 -0.000 0.000 0.269 6 L C 0.550 177.391 176.870 -0.049 0.000 1.179 6 L CA -0.019 54.795 54.840 -0.044 0.000 0.828 6 L CB 0.550 42.576 42.059 -0.056 0.000 1.106 6 L HN 0.509 nan 8.230 nan 0.000 0.467 7 T N -0.116 114.417 114.554 -0.036 0.000 2.855 7 T HA 0.235 4.585 4.350 -0.000 0.000 0.314 7 T C -2.064 172.610 174.700 -0.043 0.000 1.077 7 T CA -1.275 60.816 62.100 -0.016 0.000 1.095 7 T CB 0.324 69.219 68.868 0.046 0.000 0.987 7 T HN 0.457 nan 8.240 nan 0.000 0.546 8 P HA 0.269 nan 4.420 nan 0.000 0.272 8 P C 0.241 177.556 177.300 0.025 0.000 1.223 8 P CA -0.599 62.427 63.100 -0.124 0.000 0.784 8 P CB 0.984 32.469 31.700 -0.358 0.000 0.923 9 R N 0.983 121.487 120.500 0.007 0.000 2.200 9 R HA 0.025 4.365 4.340 -0.000 0.000 0.208 9 R C 2.418 178.821 176.300 0.173 0.000 1.033 9 R CA 0.279 56.438 56.100 0.098 0.000 1.000 9 R CB -0.242 30.078 30.300 0.033 0.000 0.906 9 R HN 0.481 nan 8.270 nan 0.000 0.462 10 R N 1.413 121.942 120.500 0.048 0.000 2.159 10 R HA -0.182 4.158 4.340 -0.000 0.000 0.249 10 R C -0.869 175.324 176.300 -0.178 0.000 1.136 10 R CA 2.165 58.190 56.100 -0.125 0.000 0.951 10 R CB -1.024 29.209 30.300 -0.112 0.000 0.876 10 R HN 0.125 nan 8.270 nan 0.000 0.440 11 P HA -0.152 nan 4.420 nan 0.000 0.216 11 P C 0.535 177.718 177.300 -0.196 0.000 1.150 11 P CA 1.470 64.460 63.100 -0.184 0.000 0.837 11 P CB -0.134 31.421 31.700 -0.242 0.000 0.786 12 Y N -0.919 119.375 120.300 -0.010 0.000 2.200 12 Y HA -0.079 4.470 4.550 -0.001 0.000 0.290 12 Y C 2.358 178.312 175.900 0.090 0.000 1.137 12 Y CA 0.922 59.042 58.100 0.033 0.000 1.163 12 Y CB -1.352 37.125 38.460 0.027 0.000 0.988 12 Y HN -0.162 nan 8.280 nan 0.000 0.518 13 L N -1.007 120.377 121.223 0.269 0.000 2.093 13 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 13 L C 2.327 179.484 176.870 0.479 0.000 1.085 13 L CA 0.607 55.676 54.840 0.382 0.000 0.755 13 L CB -0.544 41.770 42.059 0.425 0.000 0.904 13 L HN 0.260 nan 8.230 nan 0.000 0.435 14 L N 0.177 121.532 121.223 0.221 0.000 2.017 14 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 14 L C 2.701 179.746 176.870 0.292 0.000 1.073 14 L CA 1.785 56.783 54.840 0.263 0.000 0.745 14 L CB -0.560 41.467 42.059 -0.053 0.000 0.894 14 L HN 0.090 nan 8.230 nan 0.000 0.432 15 R N -0.685 119.909 120.500 0.157 0.000 2.096 15 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 15 R C 2.209 178.678 176.300 0.282 0.000 1.127 15 R CA 1.161 57.359 56.100 0.164 0.000 0.968 15 R CB -0.567 29.759 30.300 0.044 0.000 0.861 15 R HN 0.552 nan 8.270 nan 0.000 0.440 16 A N 0.667 123.644 122.820 0.262 0.000 1.858 16 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 16 A C 1.890 179.599 177.584 0.207 0.000 1.190 16 A CA 1.181 53.331 52.037 0.188 0.000 0.617 16 A CB -0.646 18.421 19.000 0.111 0.000 0.827 16 A HN 0.209 nan 8.150 nan 0.000 0.443 17 F N -1.735 118.378 119.950 0.272 0.000 2.234 17 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 17 F C 2.176 178.203 175.800 0.377 0.000 1.087 17 F CA 1.575 59.783 58.000 0.347 0.000 1.340 17 F CB -0.553 38.613 39.000 0.278 0.000 1.031 17 F HN 0.472 nan 8.300 nan 0.000 0.500 18 Y N 1.190 121.701 120.300 0.350 0.000 2.114 18 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 18 Y C 2.343 178.336 175.900 0.155 0.000 1.143 18 Y CA 1.748 59.975 58.100 0.211 0.000 1.135 18 Y CB -0.398 38.145 38.460 0.140 0.000 0.980 18 Y HN -0.079 nan 8.280 nan 0.000 0.499 19 E N -0.419 119.887 120.200 0.175 0.000 2.077 19 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 19 E C 1.914 178.534 176.600 0.032 0.000 0.989 19 E CA 1.436 57.850 56.400 0.023 0.000 0.800 19 E CB -1.045 28.741 29.700 0.143 0.000 0.746 19 E HN 0.753 nan 8.360 nan 0.000 0.452 20 W N 1.836 123.097 121.300 -0.065 0.000 2.335 20 W HA -0.153 4.507 4.660 -0.000 0.000 0.311 20 W C 2.007 178.488 176.519 -0.063 0.000 1.213 20 W CA 1.365 58.658 57.345 -0.087 0.000 1.274 20 W CB -0.552 28.810 29.460 -0.164 0.000 1.148 20 W HN -0.032 nan 8.180 nan 0.000 0.498 21 L N 0.000 121.136 121.223 -0.145 0.000 2.017 21 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 21 L C 2.608 179.291 176.870 -0.311 0.000 1.073 21 L CA 1.364 56.002 54.840 -0.338 0.000 0.745 21 L CB -1.102 40.913 42.059 -0.073 0.000 0.894 21 L HN 0.037 nan 8.230 nan 0.000 0.432 22 L N -0.453 120.600 121.223 -0.284 0.000 2.083 22 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 22 L C 1.905 178.646 176.870 -0.214 0.000 1.083 22 L CA 1.006 55.682 54.840 -0.274 0.000 0.752 22 L CB -0.569 41.264 42.059 -0.377 0.000 0.899 22 L HN 0.296 nan 8.230 nan 0.000 0.433 23 D N -0.376 119.902 120.400 -0.203 0.000 2.371 23 D HA -0.094 4.546 4.640 -0.000 0.000 0.221 23 D C 1.286 177.471 176.300 -0.191 0.000 0.986 23 D CA 0.722 54.630 54.000 -0.153 0.000 0.899 23 D CB -0.088 40.659 40.800 -0.088 0.000 0.902 23 D HN 0.295 nan 8.370 nan 0.000 0.530 24 N N 0.495 119.021 118.700 -0.290 0.000 2.238 24 N HA 0.012 4.752 4.740 -0.000 0.000 0.222 24 N C -0.280 175.101 175.510 -0.215 0.000 1.133 24 N CA 0.051 52.923 53.050 -0.295 0.000 0.854 24 N CB 0.705 38.890 38.487 -0.503 0.000 1.041 24 N HN 0.017 nan 8.380 nan 0.000 0.510 25 Q N 0.074 119.769 119.800 -0.176 0.000 2.475 25 Q HA -0.157 4.183 4.340 -0.000 0.000 0.280 25 Q C -0.753 175.172 176.000 -0.125 0.000 1.234 25 Q CA 0.729 56.454 55.803 -0.130 0.000 0.873 25 Q CB -1.503 27.177 28.738 -0.098 0.000 1.256 25 Q HN 0.439 nan 8.270 nan 0.000 0.475 26 L N -0.923 120.208 121.223 -0.154 0.000 2.331 26 L HA 0.593 4.933 4.340 -0.000 0.000 0.268 26 L C 0.481 177.309 176.870 -0.071 0.000 1.015 26 L CA -0.916 53.855 54.840 -0.115 0.000 0.807 26 L CB 1.604 43.569 42.059 -0.155 0.000 1.293 26 L HN -0.093 nan 8.230 nan 0.000 0.451 27 T N 2.182 116.737 114.554 0.001 0.000 2.929 27 T HA 0.281 4.631 4.350 -0.000 0.000 0.331 27 T C -2.515 172.305 174.700 0.201 0.000 1.120 27 T CA -1.228 60.917 62.100 0.075 0.000 0.973 27 T CB 0.635 69.584 68.868 0.136 0.000 1.036 27 T HN 0.302 nan 8.240 nan 0.000 0.502 28 P HA 0.188 nan 4.420 nan 0.000 0.267 28 P C -0.799 176.618 177.300 0.195 0.000 1.205 28 P CA -0.153 63.061 63.100 0.189 0.000 0.765 28 P CB 0.549 32.346 31.700 0.160 0.000 0.828 29 H N 1.264 120.394 119.070 0.100 0.000 2.637 29 H HA 0.506 5.062 4.556 -0.000 0.000 0.363 29 H C -0.060 175.333 175.328 0.109 0.000 1.131 29 H CA -0.634 55.471 56.048 0.094 0.000 1.183 29 H CB 1.295 31.119 29.762 0.102 0.000 1.637 29 H HN 0.229 nan 8.280 nan 0.000 0.531 30 L N 2.371 123.704 121.223 0.183 0.000 2.322 30 L HA 0.533 4.873 4.340 -0.000 0.000 0.279 30 L C -0.511 176.468 176.870 0.181 0.000 1.036 30 L CA -1.178 53.760 54.840 0.164 0.000 0.807 30 L CB 1.594 43.744 42.059 0.151 0.000 1.226 30 L HN 0.262 nan 8.230 nan 0.000 0.433 31 V N 3.544 123.551 119.914 0.154 0.000 2.370 31 V HA 0.425 4.545 4.120 -0.000 0.000 0.283 31 V C -0.013 176.160 176.094 0.131 0.000 1.023 31 V CA -0.540 61.853 62.300 0.156 0.000 0.857 31 V CB 1.913 33.836 31.823 0.165 0.000 0.985 31 V HN 0.430 nan 8.190 nan 0.000 0.443 32 V N 3.246 123.233 119.914 0.122 0.000 2.680 32 V HA 0.431 4.550 4.120 -0.000 0.000 0.309 32 V C -0.478 175.660 176.094 0.073 0.000 1.052 32 V CA -0.680 61.676 62.300 0.094 0.000 0.908 32 V CB 2.282 34.160 31.823 0.092 0.000 1.001 32 V HN 0.888 nan 8.190 nan 0.000 0.431 33 D N 2.889 123.320 120.400 0.051 0.000 2.380 33 D HA 0.165 4.805 4.640 -0.000 0.000 0.230 33 D C 0.834 177.147 176.300 0.022 0.000 1.154 33 D CA -0.252 53.771 54.000 0.038 0.000 0.859 33 D CB 1.692 42.510 40.800 0.030 0.000 1.045 33 D HN 0.407 nan 8.370 nan 0.000 0.495 34 V N 1.938 121.868 119.914 0.026 0.000 3.573 34 V HA 0.020 4.140 4.120 -0.000 0.000 0.270 34 V C 1.701 177.796 176.094 0.003 0.000 1.221 34 V CA 1.058 63.365 62.300 0.012 0.000 1.163 34 V CB -0.417 31.418 31.823 0.019 0.000 0.847 34 V HN 0.500 nan 8.190 nan 0.000 0.468 35 T N 0.608 115.166 114.554 0.006 0.000 3.067 35 T HA 0.273 4.623 4.350 -0.000 0.000 0.261 35 T C 0.685 175.383 174.700 -0.005 0.000 1.110 35 T CA 0.139 62.241 62.100 0.003 0.000 1.113 35 T CB -0.593 68.280 68.868 0.009 0.000 0.917 35 T HN 0.523 nan 8.240 nan 0.000 0.499 36 L N 2.735 123.952 121.223 -0.010 0.000 2.380 36 L HA 0.337 4.677 4.340 -0.000 0.000 0.273 36 L C -2.115 174.739 176.870 -0.027 0.000 1.138 36 L CA -2.209 52.620 54.840 -0.019 0.000 0.832 36 L CB 0.292 42.332 42.059 -0.032 0.000 1.124 36 L HN -0.001 nan 8.230 nan 0.000 0.454 37 P HA 0.049 nan 4.420 nan 0.000 0.265 37 P C 0.777 178.054 177.300 -0.038 0.000 1.187 37 P CA 0.731 63.814 63.100 -0.027 0.000 0.766 37 P CB 0.745 32.433 31.700 -0.021 0.000 0.820 38 G N 0.918 109.694 108.800 -0.040 0.000 2.258 38 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.233 38 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.233 38 G C 0.107 174.972 174.900 -0.058 0.000 1.006 38 G CA -0.116 44.955 45.100 -0.049 0.000 0.620 38 G HN 0.555 nan 8.290 nan 0.000 0.511 39 V N 1.960 121.841 119.914 -0.054 0.000 2.493 39 V HA 0.371 4.491 4.120 -0.000 0.000 0.292 39 V C 0.673 176.726 176.094 -0.069 0.000 1.016 39 V CA 1.123 63.388 62.300 -0.058 0.000 1.097 39 V CB 1.461 33.260 31.823 -0.041 0.000 0.947 39 V HN 0.542 nan 8.190 nan 0.000 0.479 40 Q N 5.198 124.943 119.800 -0.092 0.000 2.413 40 Q HA 0.626 4.966 4.340 -0.000 0.000 0.258 40 Q C -1.037 174.870 176.000 -0.154 0.000 1.037 40 Q CA -0.401 55.333 55.803 -0.114 0.000 0.764 40 Q CB 1.584 30.250 28.738 -0.120 0.000 1.217 40 Q HN 0.780 nan 8.270 nan 0.000 0.490 41 V N 0.662 120.483 119.914 -0.154 0.000 3.188 41 V HA 0.711 4.831 4.120 -0.000 0.000 0.305 41 V C -2.866 173.077 176.094 -0.252 0.000 1.232 41 V CA -2.484 59.684 62.300 -0.221 0.000 1.043 41 V CB 1.611 33.363 31.823 -0.120 0.000 1.068 41 V HN 0.590 nan 8.190 nan 0.000 0.439 42 P HA 0.336 nan 4.420 nan 0.000 0.273 42 P C 0.856 178.108 177.300 -0.079 0.000 1.319 42 P CA -0.253 62.661 63.100 -0.311 0.000 0.885 42 P CB 0.439 31.780 31.700 -0.598 0.000 1.015 43 M N 2.140 121.715 119.600 -0.042 0.000 2.346 43 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 43 M C 1.497 177.824 176.300 0.044 0.000 1.064 43 M CA 1.582 56.886 55.300 0.006 0.000 1.083 43 M CB -1.057 31.537 32.600 -0.010 0.000 1.399 43 M HN 0.427 nan 8.290 nan 0.000 0.435 44 E N -1.167 119.068 120.200 0.059 0.000 2.265 44 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 44 E C 1.109 177.712 176.600 0.007 0.000 0.996 44 E CA 1.173 57.592 56.400 0.032 0.000 0.832 44 E CB -0.487 29.233 29.700 0.033 0.000 0.756 44 E HN 0.469 nan 8.360 nan 0.000 0.491 45 Y N 1.050 121.364 120.300 0.022 0.000 2.466 45 Y HA 0.332 4.882 4.550 -0.000 0.000 0.272 45 Y C 1.035 176.983 175.900 0.080 0.000 1.169 45 Y CA 0.010 58.163 58.100 0.088 0.000 1.285 45 Y CB 0.445 39.018 38.460 0.188 0.000 1.078 45 Y HN 0.076 nan 8.280 nan 0.000 0.523 46 A N 0.593 123.506 122.820 0.155 0.000 2.279 46 A HA 0.818 5.138 4.320 -0.000 0.000 0.303 46 A C -0.157 177.465 177.584 0.063 0.000 1.108 46 A CA -0.545 51.557 52.037 0.109 0.000 0.830 46 A CB 0.784 19.831 19.000 0.078 0.000 1.106 46 A HN 0.093 nan 8.150 nan 0.000 0.493 47 R N 0.923 121.458 120.500 0.058 0.000 2.584 47 R HA 0.297 4.637 4.340 -0.000 0.000 0.276 47 R C -1.458 174.864 176.300 0.036 0.000 1.046 47 R CA -0.537 55.585 56.100 0.037 0.000 0.906 47 R CB 1.396 31.715 30.300 0.032 0.000 1.215 47 R HN 0.883 nan 8.270 nan 0.000 0.449 48 D N 1.357 121.773 120.400 0.025 0.000 2.751 48 D HA -0.194 4.445 4.640 -0.000 0.000 0.233 48 D C 0.782 177.100 176.300 0.029 0.000 1.149 48 D CA 1.855 55.870 54.000 0.024 0.000 0.682 48 D CB -0.784 40.030 40.800 0.024 0.000 1.068 48 D HN 1.051 nan 8.370 nan 0.000 0.429 49 G N -0.516 108.302 108.800 0.029 0.000 2.162 49 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.260 49 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.260 49 G C 0.166 175.090 174.900 0.041 0.000 0.976 49 G CA 0.805 45.923 45.100 0.030 0.000 0.655 49 G HN 0.532 nan 8.290 nan 0.000 0.533 50 Q N -1.115 118.717 119.800 0.052 0.000 2.456 50 Q HA 0.819 5.159 4.340 -0.000 0.000 0.283 50 Q C -0.828 175.226 176.000 0.089 0.000 1.084 50 Q CA -0.861 54.984 55.803 0.069 0.000 0.801 50 Q CB 2.965 31.746 28.738 0.072 0.000 1.434 50 Q HN 0.416 nan 8.270 nan 0.000 0.419 51 I N 0.349 120.986 120.570 0.111 0.000 2.827 51 I HA 0.477 4.647 4.170 -0.000 0.000 0.298 51 I C -1.667 174.552 176.117 0.171 0.000 1.235 51 I CA -1.007 60.383 61.300 0.150 0.000 1.021 51 I CB 2.147 40.243 38.000 0.159 0.000 1.259 51 I HN 0.391 nan 8.210 nan 0.000 0.427 52 V N 7.333 127.368 119.914 0.202 0.000 2.459 52 V HA 0.515 4.635 4.120 -0.000 0.000 0.295 52 V C -0.408 175.831 176.094 0.242 0.000 1.029 52 V CA -0.458 61.976 62.300 0.223 0.000 0.874 52 V CB 1.619 33.577 31.823 0.225 0.000 0.985 52 V HN 0.458 nan 8.190 nan 0.000 0.438 53 L N 4.028 125.377 121.223 0.211 0.000 2.362 53 L HA 0.555 4.895 4.340 -0.000 0.000 0.275 53 L C -0.155 176.649 176.870 -0.110 0.000 0.998 53 L CA -0.601 54.322 54.840 0.139 0.000 0.820 53 L CB 2.012 44.233 42.059 0.270 0.000 1.270 53 L HN 0.530 nan 8.230 nan 0.000 0.415 54 N N 3.672 122.171 118.700 -0.336 0.000 2.408 54 N HA 0.245 4.985 4.740 -0.000 0.000 0.257 54 N C 0.182 175.392 175.510 -0.501 0.000 1.064 54 N CA -0.268 52.312 53.050 -0.783 0.000 0.952 54 N CB 0.996 39.116 38.487 -0.612 0.000 1.093 54 N HN 0.652 nan 8.380 nan 0.000 0.490 55 I N 0.526 120.846 120.570 -0.418 0.000 3.914 55 I HA 0.480 4.650 4.170 -0.000 0.000 0.333 55 I C 0.576 176.602 176.117 -0.151 0.000 1.449 55 I CA -0.794 60.274 61.300 -0.388 0.000 1.135 55 I CB 0.236 38.044 38.000 -0.320 0.000 1.073 55 I HN 0.255 nan 8.210 nan 0.000 0.401 56 A N 3.071 125.805 122.820 -0.144 0.000 2.425 56 A HA 0.358 4.678 4.320 -0.000 0.000 0.242 56 A C -0.901 176.642 177.584 -0.068 0.000 1.077 56 A CA -0.926 51.073 52.037 -0.063 0.000 0.781 56 A CB -0.294 18.660 19.000 -0.076 0.000 1.020 56 A HN 0.254 nan 8.150 nan 0.000 0.494 57 P HA -0.240 nan 4.420 nan 0.000 0.216 57 P C 1.054 178.328 177.300 -0.044 0.000 1.154 57 P CA 1.562 64.648 63.100 -0.022 0.000 0.865 57 P CB -0.017 31.680 31.700 -0.006 0.000 0.789 58 R N -0.014 120.457 120.500 -0.049 0.000 2.120 58 R HA 0.019 4.359 4.340 -0.000 0.000 0.234 58 R C 2.278 178.540 176.300 -0.064 0.000 1.123 58 R CA 1.407 57.479 56.100 -0.047 0.000 0.975 58 R CB -0.739 29.537 30.300 -0.041 0.000 0.866 58 R HN 0.187 nan 8.270 nan 0.000 0.446 59 A N 0.738 123.499 122.820 -0.099 0.000 2.308 59 A HA 0.195 4.514 4.320 -0.000 0.000 0.217 59 A C 0.611 178.109 177.584 -0.143 0.000 1.216 59 A CA -0.078 51.878 52.037 -0.134 0.000 0.864 59 A CB 0.273 19.162 19.000 -0.185 0.000 0.902 59 A HN 0.124 nan 8.150 nan 0.000 0.499 60 V N -4.734 115.109 119.914 -0.119 0.000 3.130 60 V HA 0.934 5.054 4.120 -0.000 0.000 0.310 60 V C -0.233 175.865 176.094 0.007 0.000 1.158 60 V CA -0.264 61.990 62.300 -0.076 0.000 1.029 60 V CB 1.448 33.099 31.823 -0.287 0.000 1.057 60 V HN 0.502 nan 8.190 nan 0.000 0.436 61 G N 0.623 109.477 108.800 0.090 0.000 2.590 61 G HA2 0.563 4.523 3.960 -0.000 0.000 0.310 61 G HA3 0.563 4.523 3.960 -0.000 0.000 0.310 61 G C -0.418 174.541 174.900 0.098 0.000 1.347 61 G CA -0.633 44.511 45.100 0.073 0.000 0.963 61 G HN 1.208 nan 8.290 nan 0.000 0.494 62 N N -0.651 118.086 118.700 0.061 0.000 2.725 62 N HA -0.159 4.581 4.740 -0.000 0.000 0.251 62 N C 0.063 175.621 175.510 0.080 0.000 1.031 62 N CA 0.366 53.450 53.050 0.056 0.000 0.720 62 N CB -0.705 37.811 38.487 0.048 0.000 0.930 62 N HN 0.580 nan 8.380 nan 0.000 0.543 63 L N 0.908 122.169 121.223 0.064 0.000 2.462 63 L HA 0.115 4.455 4.340 -0.000 0.000 0.272 63 L C 0.444 177.318 176.870 0.007 0.000 1.166 63 L CA 0.637 55.508 54.840 0.052 0.000 0.880 63 L CB 0.333 42.352 42.059 -0.067 0.000 1.142 63 L HN 0.103 nan 8.230 nan 0.000 0.473 64 E N 6.110 126.325 120.200 0.025 0.000 2.220 64 E HA 0.290 4.639 4.350 -0.000 0.000 0.256 64 E C -1.028 175.541 176.600 -0.051 0.000 0.881 64 E CA -0.342 56.045 56.400 -0.021 0.000 0.766 64 E CB 1.264 30.960 29.700 -0.006 0.000 1.187 64 E HN 0.588 nan 8.360 nan 0.000 0.419 65 L N 3.229 124.380 121.223 -0.119 0.000 2.449 65 L HA 0.411 4.751 4.340 -0.000 0.000 0.255 65 L C 0.397 177.187 176.870 -0.133 0.000 1.167 65 L CA -0.405 54.346 54.840 -0.149 0.000 1.090 65 L CB 0.177 42.087 42.059 -0.249 0.000 1.385 65 L HN 0.483 nan 8.230 nan 0.000 0.411 66 A N 0.971 123.731 122.820 -0.101 0.000 2.259 66 A HA 0.300 4.620 4.320 -0.000 0.000 0.278 66 A C 0.960 178.467 177.584 -0.127 0.000 1.107 66 A CA -0.417 51.559 52.037 -0.103 0.000 0.828 66 A CB 0.418 19.378 19.000 -0.067 0.000 1.111 66 A HN 0.553 nan 8.150 nan 0.000 0.498 67 N N 0.198 118.824 118.700 -0.124 0.000 2.354 67 N HA -0.106 4.634 4.740 -0.000 0.000 0.179 67 N C 0.993 176.478 175.510 -0.042 0.000 1.021 67 N CA 1.486 54.467 53.050 -0.116 0.000 0.887 67 N CB -0.073 38.360 38.487 -0.091 0.000 0.974 67 N HN 0.792 nan 8.380 nan 0.000 0.437 68 D N -0.028 120.350 120.400 -0.038 0.000 2.262 68 D HA -0.047 4.593 4.640 -0.000 0.000 0.212 68 D C 0.297 176.563 176.300 -0.057 0.000 0.964 68 D CA 0.704 54.689 54.000 -0.025 0.000 0.875 68 D CB 0.159 40.949 40.800 -0.017 0.000 0.996 68 D HN 0.463 nan 8.370 nan 0.000 0.497 69 E N -0.780 119.383 120.200 -0.062 0.000 2.423 69 E HA 0.523 4.873 4.350 -0.000 0.000 0.280 69 E C -1.462 175.108 176.600 -0.051 0.000 1.030 69 E CA -1.112 55.247 56.400 -0.067 0.000 0.812 69 E CB 2.047 31.709 29.700 -0.064 0.000 1.313 69 E HN -0.189 nan 8.360 nan 0.000 0.456 70 V N 1.424 121.320 119.914 -0.030 0.000 2.370 70 V HA 0.450 4.570 4.120 -0.000 0.000 0.279 70 V C -0.217 175.906 176.094 0.047 0.000 1.029 70 V CA -0.416 61.902 62.300 0.030 0.000 0.870 70 V CB 0.781 32.658 31.823 0.089 0.000 0.984 70 V HN 0.517 nan 8.190 nan 0.000 0.451 71 R N 4.882 125.427 120.500 0.075 0.000 2.686 71 R HA 0.855 5.194 4.340 -0.000 0.000 0.286 71 R C -1.292 175.106 176.300 0.163 0.000 0.969 71 R CA -0.535 55.568 56.100 0.005 0.000 0.898 71 R CB 2.443 32.727 30.300 -0.026 0.000 1.183 71 R HN 0.723 nan 8.270 nan 0.000 0.456 72 F N -1.568 118.370 119.950 -0.021 0.000 2.793 72 F HA 0.366 4.893 4.527 -0.000 0.000 0.316 72 F C -1.840 173.966 175.800 0.010 0.000 1.147 72 F CA -1.379 56.613 58.000 -0.013 0.000 0.930 72 F CB 0.921 39.908 39.000 -0.021 0.000 1.277 72 F HN 0.208 nan 8.300 nan 0.000 0.443 73 N N 1.418 120.249 118.700 0.220 0.000 2.473 73 N HA 0.798 5.538 4.740 -0.000 0.000 0.291 73 N C -0.913 174.775 175.510 0.296 0.000 1.083 73 N CA -0.193 52.942 53.050 0.141 0.000 0.951 73 N CB 1.976 40.517 38.487 0.090 0.000 1.164 73 N HN 1.048 nan 8.380 nan 0.000 0.480 74 A N 1.556 124.528 122.820 0.254 0.000 2.594 74 A HA 0.617 4.937 4.320 -0.000 0.000 0.291 74 A C -0.734 176.898 177.584 0.079 0.000 1.105 74 A CA -0.756 51.392 52.037 0.185 0.000 0.694 74 A CB 1.515 20.678 19.000 0.272 0.000 1.291 74 A HN 0.580 nan 8.150 nan 0.000 0.410 75 R N 0.203 120.627 120.500 -0.127 0.000 2.207 75 R HA 0.530 4.869 4.340 -0.000 0.000 0.334 75 R C -1.841 174.271 176.300 -0.313 0.000 1.013 75 R CA 0.160 56.200 56.100 -0.100 0.000 0.858 75 R CB 0.588 30.842 30.300 -0.076 0.000 1.094 75 R HN 0.490 nan 8.270 nan 0.000 0.457 76 F N 0.912 120.797 119.950 -0.109 0.000 2.445 76 F HA 0.313 4.840 4.527 -0.000 0.000 0.348 76 F C 1.097 176.894 175.800 -0.005 0.000 1.125 76 F CA -0.790 57.083 58.000 -0.211 0.000 0.983 76 F CB 2.205 40.937 39.000 -0.446 0.000 1.198 76 F HN 0.803 nan 8.300 nan 0.000 0.436 77 G N 1.749 110.687 108.800 0.230 0.000 2.249 77 G HA2 0.045 4.005 3.960 -0.000 0.000 0.273 77 G HA3 0.045 4.005 3.960 -0.000 0.000 0.273 77 G C 1.131 176.104 174.900 0.122 0.000 1.036 77 G CA 0.512 45.736 45.100 0.206 0.000 0.824 77 G HN 1.847 nan 8.290 nan 0.000 0.504 78 G N -1.934 106.916 108.800 0.084 0.000 2.179 78 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 78 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 78 G C 0.270 175.206 174.900 0.060 0.000 0.977 78 G CA 0.595 45.729 45.100 0.057 0.000 0.641 78 G HN 1.219 nan 8.290 nan 0.000 0.533 79 I N 2.222 122.843 120.570 0.085 0.000 2.377 79 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 79 I C -2.007 174.170 176.117 0.099 0.000 0.987 79 I CA -3.085 58.263 61.300 0.081 0.000 1.185 79 I CB 1.405 39.454 38.000 0.082 0.000 1.341 79 I HN -0.098 nan 8.210 nan 0.000 0.455 80 P HA 0.361 nan 4.420 nan 0.000 0.281 80 P C -0.727 176.623 177.300 0.083 0.000 1.252 80 P CA -0.491 62.659 63.100 0.082 0.000 0.778 80 P CB 1.455 33.185 31.700 0.050 0.000 0.895 81 R N 1.685 122.260 120.500 0.126 0.000 2.744 81 R HA 0.301 4.641 4.340 -0.000 0.000 0.279 81 R C -0.577 175.721 176.300 -0.003 0.000 0.977 81 R CA -0.737 55.386 56.100 0.037 0.000 0.906 81 R CB 1.610 31.884 30.300 -0.043 0.000 1.197 81 R HN 0.413 nan 8.270 nan 0.000 0.463 82 Q N 3.076 122.829 119.800 -0.078 0.000 2.294 82 Q HA 0.413 4.753 4.340 -0.000 0.000 0.257 82 Q C -1.163 174.703 176.000 -0.222 0.000 0.955 82 Q CA -0.551 55.177 55.803 -0.125 0.000 0.936 82 Q CB 1.160 29.839 28.738 -0.097 0.000 1.188 82 Q HN 0.418 nan 8.270 nan 0.000 0.420 83 V N 3.129 122.815 119.914 -0.379 0.000 2.483 83 V HA 0.500 4.620 4.120 -0.000 0.000 0.295 83 V C -0.448 175.380 176.094 -0.444 0.000 1.035 83 V CA -0.554 61.438 62.300 -0.513 0.000 0.896 83 V CB 1.740 32.980 31.823 -0.973 0.000 0.986 83 V HN 0.766 nan 8.190 nan 0.000 0.447 84 S N 3.548 119.081 115.700 -0.279 0.000 2.677 84 S HA 0.712 5.182 4.470 -0.000 0.000 0.283 84 S C -1.266 173.256 174.600 -0.130 0.000 1.159 84 S CA -0.406 57.685 58.200 -0.181 0.000 1.001 84 S CB 1.424 64.545 63.200 -0.132 0.000 1.032 84 S HN 0.477 nan 8.310 nan 0.000 0.487 85 V N 7.483 127.342 119.914 -0.092 0.000 2.409 85 V HA 0.510 4.630 4.120 -0.000 0.000 0.290 85 V C -2.259 173.790 176.094 -0.075 0.000 1.017 85 V CA -1.869 60.393 62.300 -0.063 0.000 0.841 85 V CB 1.743 33.558 31.823 -0.014 0.000 1.003 85 V HN 0.718 nan 8.190 nan 0.000 0.426 86 P HA 0.071 nan 4.420 nan 0.000 0.266 86 P C 0.980 178.164 177.300 -0.194 0.000 1.195 86 P CA -0.138 62.881 63.100 -0.135 0.000 0.768 86 P CB 1.143 32.760 31.700 -0.138 0.000 0.838 87 L N 2.557 123.637 121.223 -0.239 0.000 2.129 87 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 87 L C 2.408 178.955 176.870 -0.537 0.000 1.087 87 L CA 2.406 57.064 54.840 -0.304 0.000 0.757 87 L CB -1.799 40.137 42.059 -0.205 0.000 0.896 87 L HN 0.417 nan 8.230 nan 0.000 0.434 88 A N -0.527 121.775 122.820 -0.863 0.000 2.019 88 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 88 A C 2.259 179.647 177.584 -0.326 0.000 1.164 88 A CA 1.534 53.013 52.037 -0.931 0.000 0.644 88 A CB -0.407 18.143 19.000 -0.749 0.000 0.805 88 A HN 0.420 nan 8.150 nan 0.000 0.449 89 A N -0.789 121.901 122.820 -0.216 0.000 2.251 89 A HA 0.427 4.747 4.320 -0.000 0.000 0.209 89 A C 0.569 178.139 177.584 -0.023 0.000 1.187 89 A CA 0.151 52.137 52.037 -0.086 0.000 0.823 89 A CB -0.197 18.764 19.000 -0.066 0.000 0.846 89 A HN 0.236 nan 8.150 nan 0.000 0.486 90 V N 1.644 121.538 119.914 -0.033 0.000 2.372 90 V HA 0.123 4.243 4.120 -0.000 0.000 0.261 90 V C 1.186 177.392 176.094 0.186 0.000 1.055 90 V CA 0.024 62.364 62.300 0.068 0.000 0.930 90 V CB 0.621 32.461 31.823 0.027 0.000 1.031 90 V HN 0.521 nan 8.190 nan 0.000 0.479 91 L N 3.834 125.166 121.223 0.181 0.000 2.162 91 L HA 0.413 4.753 4.340 -0.000 0.000 0.205 91 L C 1.032 177.981 176.870 0.132 0.000 1.086 91 L CA 1.243 56.189 54.840 0.177 0.000 0.778 91 L CB -0.044 42.079 42.059 0.106 0.000 0.928 91 L HN 0.776 nan 8.230 nan 0.000 0.446 92 A N -0.707 122.130 122.820 0.027 0.000 2.540 92 A HA 0.645 4.965 4.320 -0.000 0.000 0.291 92 A C -1.820 175.531 177.584 -0.389 0.000 1.083 92 A CA -0.408 51.343 52.037 -0.478 0.000 0.650 92 A CB 1.415 20.082 19.000 -0.553 0.000 1.292 92 A HN -0.042 nan 8.150 nan 0.000 0.435 93 I N 0.184 120.285 120.570 -0.781 0.000 2.534 93 I HA 0.735 4.904 4.170 -0.000 0.000 0.288 93 I C -2.037 173.770 176.117 -0.516 0.000 1.077 93 I CA -0.548 60.541 61.300 -0.353 0.000 1.051 93 I CB 1.364 39.348 38.000 -0.027 0.000 1.234 93 I HN 0.723 nan 8.210 nan 0.000 0.425 94 Y N 4.898 125.241 120.300 0.071 0.000 2.588 94 Y HA 0.715 5.265 4.550 -0.000 0.000 0.343 94 Y C 0.155 176.116 175.900 0.101 0.000 1.065 94 Y CA -1.096 57.047 58.100 0.071 0.000 1.038 94 Y CB 1.987 40.458 38.460 0.019 0.000 1.297 94 Y HN 0.582 nan 8.280 nan 0.000 0.467 95 A N 1.652 124.625 122.820 0.255 0.000 2.331 95 A HA 0.352 4.672 4.320 -0.000 0.000 0.283 95 A C 1.193 178.794 177.584 0.029 0.000 1.142 95 A CA -0.503 51.608 52.037 0.124 0.000 0.812 95 A CB 0.728 19.756 19.000 0.046 0.000 1.074 95 A HN 1.020 nan 8.150 nan 0.000 0.497 96 R N 1.005 121.465 120.500 -0.065 0.000 2.092 96 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 96 R C 1.519 177.746 176.300 -0.122 0.000 1.119 96 R CA 1.798 57.755 56.100 -0.237 0.000 0.970 96 R CB -0.007 30.046 30.300 -0.411 0.000 0.864 96 R HN 0.893 nan 8.270 nan 0.000 0.440 97 E N 0.633 120.792 120.200 -0.068 0.000 2.208 97 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 97 E C 0.400 176.971 176.600 -0.048 0.000 0.988 97 E CA 1.399 57.766 56.400 -0.055 0.000 0.828 97 E CB -0.160 29.514 29.700 -0.044 0.000 0.763 97 E HN 0.618 nan 8.360 nan 0.000 0.478 98 N N -1.384 117.293 118.700 -0.039 0.000 2.036 98 N HA 0.140 4.880 4.740 -0.000 0.000 0.228 98 N C 1.090 176.584 175.510 -0.027 0.000 1.368 98 N CA 0.456 53.488 53.050 -0.030 0.000 0.846 98 N CB 0.620 39.097 38.487 -0.017 0.000 1.145 98 N HN 0.192 nan 8.380 nan 0.000 0.502 99 G N -0.295 108.489 108.800 -0.027 0.000 2.148 99 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.254 99 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.254 99 G C 0.306 175.259 174.900 0.089 0.000 0.981 99 G CA 0.156 45.214 45.100 -0.070 0.000 0.670 99 G HN 0.875 nan 8.290 nan 0.000 0.528 100 A N -0.339 122.584 122.820 0.173 0.000 2.477 100 A HA 0.848 5.168 4.320 -0.000 0.000 0.246 100 A C 1.259 179.141 177.584 0.497 0.000 1.078 100 A CA 1.599 53.825 52.037 0.315 0.000 0.770 100 A CB 0.643 19.779 19.000 0.227 0.000 1.011 100 A HN 2.363 nan 8.150 nan 0.000 0.494 101 G N -0.468 108.674 108.800 0.571 0.000 2.439 101 G HA2 0.510 4.470 3.960 -0.000 0.000 0.186 101 G HA3 0.510 4.470 3.960 -0.000 0.000 0.186 101 G C -0.369 174.467 174.900 -0.108 0.000 1.260 101 G CA 0.427 45.740 45.100 0.354 0.000 1.020 101 G HN 1.822 nan 8.290 nan 0.000 0.470 102 T N -0.771 113.320 114.554 -0.772 0.000 2.830 102 T HA 0.571 4.921 4.350 -0.000 0.000 0.322 102 T C -1.456 172.621 174.700 -1.039 0.000 1.501 102 T CA -0.013 61.611 62.100 -0.794 0.000 1.036 102 T CB 1.471 69.694 68.868 -1.075 0.000 1.379 102 T HN 0.994 nan 8.240 nan 0.000 0.493 103 M N 4.011 123.263 119.600 -0.579 0.000 2.129 103 M HA 0.562 5.042 4.480 -0.000 0.000 0.348 103 M C -1.122 174.943 176.300 -0.392 0.000 1.116 103 M CA -0.677 54.347 55.300 -0.460 0.000 1.022 103 M CB 0.267 32.804 32.600 -0.105 0.000 1.599 103 M HN 0.560 nan 8.290 nan 0.000 0.449 104 F N 3.159 123.036 119.950 -0.121 0.000 2.518 104 F HA 0.130 4.657 4.527 0.000 0.000 0.359 104 F C 0.917 176.713 175.800 -0.007 0.000 1.118 104 F CA 0.094 58.057 58.000 -0.060 0.000 1.287 104 F CB 0.143 39.131 39.000 -0.021 0.000 1.132 104 F HN 0.538 nan 8.300 nan 0.000 0.587 105 E N 4.130 124.451 120.200 0.202 0.000 2.392 105 E HA 0.148 4.498 4.350 -0.000 0.000 0.259 105 E C -2.033 174.645 176.600 0.129 0.000 1.108 105 E CA -1.698 54.775 56.400 0.122 0.000 0.916 105 E CB 0.099 29.850 29.700 0.085 0.000 0.989 105 E HN 0.300 nan 8.360 nan 0.000 0.432 106 P HA 0.013 nan 4.420 nan 0.000 0.269 106 P C -0.825 176.495 177.300 0.033 0.000 1.209 106 P CA 0.324 63.476 63.100 0.087 0.000 0.776 106 P CB 0.750 32.488 31.700 0.063 0.000 0.876 107 E N 0.874 121.073 120.200 -0.003 0.000 2.210 107 E HA 0.334 4.684 4.350 -0.000 0.000 0.266 107 E C 0.800 177.301 176.600 -0.165 0.000 0.883 107 E CA -0.873 55.415 56.400 -0.186 0.000 0.761 107 E CB 2.286 31.632 29.700 -0.590 0.000 1.156 107 E HN 0.418 nan 8.360 nan 0.000 0.412 108 A N 2.723 125.459 122.820 -0.140 0.000 1.972 108 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 108 A C 2.011 179.536 177.584 -0.097 0.000 1.169 108 A CA 2.066 54.053 52.037 -0.085 0.000 0.635 108 A CB -0.368 18.591 19.000 -0.067 0.000 0.810 108 A HN 0.641 nan 8.150 nan 0.000 0.446 109 A N -1.463 121.231 122.820 -0.210 0.000 2.019 109 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 109 A C 1.893 179.486 177.584 0.016 0.000 1.164 109 A CA 1.341 53.282 52.037 -0.160 0.000 0.644 109 A CB -0.713 18.120 19.000 -0.277 0.000 0.805 109 A HN 0.729 nan 8.150 nan 0.000 0.449 110 Y N -1.206 119.096 120.300 0.002 0.000 2.462 110 Y HA 0.118 4.668 4.550 -0.001 0.000 0.261 110 Y C 1.032 176.935 175.900 0.006 0.000 1.146 110 Y CA -0.546 57.555 58.100 0.002 0.000 1.283 110 Y CB 0.165 38.626 38.460 0.001 0.000 1.090 110 Y HN 0.333 nan 8.280 nan 0.000 0.526 111 D N 0.000 120.475 120.400 0.124 0.000 6.856 111 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 111 D CA 0.000 54.047 54.000 0.078 0.000 0.868 111 D CB 0.000 40.827 40.800 0.045 0.000 0.688 111 D HN 0.000 nan 8.370 nan 0.000 0.683