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 3e3q_1_F DATA FIRST_RESID 1 DATA SEQUENCE EAAVTQSPRN KVAVTGEKVT LScNQTNNHN NMYWYRQDTG HELRLIYYSY DATA SEQUENCE GAGSTEKGDI PDGXYKASRP SQENFSLTLE SATPSQTSVY FcASGGGGXX DATA SEQUENCE XXXXTLYFGA GTRLSVLS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.611 176.600 0.018 0.000 1.382 1 E CA 0.000 56.418 56.400 0.029 0.000 0.976 1 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 2 A N 1.704 124.516 122.820 -0.012 0.000 2.206 2 A HA 0.158 4.478 4.320 -0.000 0.000 0.211 2 A C 1.701 179.272 177.584 -0.022 0.000 1.158 2 A CA 1.507 53.542 52.037 -0.003 0.000 0.761 2 A CB -0.057 18.939 19.000 -0.008 0.000 0.801 2 A HN 0.494 nan 8.150 nan 0.000 0.473 3 A N -0.560 122.223 122.820 -0.060 0.000 2.067 3 A HA 0.299 4.619 4.320 -0.000 0.000 0.217 3 A C 0.804 178.357 177.584 -0.051 0.000 1.156 3 A CA 0.676 52.663 52.037 -0.082 0.000 0.683 3 A CB -0.203 18.698 19.000 -0.164 0.000 0.808 3 A HN 0.280 nan 8.150 nan 0.000 0.455 4 V N 2.004 121.907 119.914 -0.018 0.000 2.364 4 V HA 0.430 4.550 4.120 -0.000 0.000 0.272 4 V C 0.064 176.180 176.094 0.036 0.000 1.036 4 V CA 0.186 62.492 62.300 0.009 0.000 0.880 4 V CB 0.700 32.542 31.823 0.032 0.000 0.991 4 V HN 0.468 nan 8.190 nan 0.000 0.460 5 T N 2.341 116.916 114.554 0.036 0.000 2.840 5 T HA 0.636 4.986 4.350 -0.000 0.000 0.287 5 T C -0.703 174.041 174.700 0.073 0.000 0.991 5 T CA -0.855 61.278 62.100 0.055 0.000 0.964 5 T CB 1.523 70.418 68.868 0.043 0.000 0.954 5 T HN 0.575 nan 8.240 nan 0.000 0.438 6 Q N 1.626 121.485 119.800 0.099 0.000 2.226 6 Q HA 0.712 5.052 4.340 -0.000 0.000 0.256 6 Q C -0.598 175.478 176.000 0.127 0.000 0.962 6 Q CA -1.081 54.809 55.803 0.146 0.000 0.887 6 Q CB 1.969 30.822 28.738 0.191 0.000 1.282 6 Q HN 0.750 nan 8.270 nan 0.000 0.449 7 S N 1.534 117.318 115.700 0.140 0.000 2.614 7 S HA 0.558 5.028 4.470 -0.000 0.000 0.275 7 S C -2.678 171.961 174.600 0.065 0.000 1.161 7 S CA -1.200 57.052 58.200 0.087 0.000 0.969 7 S CB 1.367 64.607 63.200 0.068 0.000 1.059 7 S HN 0.426 nan 8.310 nan 0.000 0.482 8 P HA 0.491 nan 4.420 nan 0.000 0.301 8 P C 0.226 177.555 177.300 0.048 0.000 1.309 8 P CA -0.537 62.586 63.100 0.037 0.000 0.782 8 P CB 1.051 32.761 31.700 0.017 0.000 1.282 9 R N 0.046 120.571 120.500 0.042 0.000 2.100 9 R HA 0.146 4.486 4.340 -0.000 0.000 0.220 9 R C 0.244 176.563 176.300 0.032 0.000 1.091 9 R CA 1.282 57.408 56.100 0.044 0.000 0.986 9 R CB -0.243 30.083 30.300 0.044 0.000 0.888 9 R HN 0.403 nan 8.270 nan 0.000 0.444 10 N N 0.428 119.143 118.700 0.025 0.000 2.295 10 N HA 0.229 4.969 4.740 -0.000 0.000 0.293 10 N C -1.790 173.727 175.510 0.011 0.000 1.040 10 N CA -0.592 52.470 53.050 0.020 0.000 0.840 10 N CB 2.151 40.650 38.487 0.020 0.000 1.468 10 N HN -0.075 nan 8.380 nan 0.000 0.478 11 K N 1.128 121.533 120.400 0.007 0.000 2.513 11 K HA 0.477 4.797 4.320 -0.000 0.000 0.251 11 K C -1.776 174.823 176.600 -0.003 0.000 0.939 11 K CA -0.506 55.777 56.287 -0.007 0.000 0.793 11 K CB 1.578 34.060 32.500 -0.030 0.000 1.241 11 K HN 0.165 nan 8.250 nan 0.000 0.431 12 V N 2.931 122.842 119.914 -0.006 0.000 2.495 12 V HA 0.888 5.008 4.120 -0.000 0.000 0.298 12 V C -0.537 175.549 176.094 -0.013 0.000 1.031 12 V CA -0.595 61.703 62.300 -0.003 0.000 0.871 12 V CB 1.370 33.193 31.823 0.001 0.000 0.988 12 V HN 0.931 nan 8.190 nan 0.000 0.432 13 A N 3.914 126.725 122.820 -0.015 0.000 2.413 13 A HA 0.936 5.256 4.320 -0.000 0.000 0.307 13 A C -0.530 177.043 177.584 -0.019 0.000 1.087 13 A CA -0.618 51.404 52.037 -0.025 0.000 0.750 13 A CB 2.002 20.979 19.000 -0.040 0.000 1.296 13 A HN 1.248 nan 8.150 nan 0.000 0.423 14 V N -0.787 119.113 119.914 -0.023 0.000 2.743 14 V HA 0.645 4.765 4.120 -0.000 0.000 0.301 14 V C 0.356 176.436 176.094 -0.024 0.000 1.057 14 V CA -0.508 61.780 62.300 -0.019 0.000 1.006 14 V CB 0.814 32.626 31.823 -0.019 0.000 1.024 14 V HN 0.842 nan 8.190 nan 0.000 0.473 15 T N 3.415 117.956 114.554 -0.020 0.000 2.908 15 T HA 0.428 4.778 4.350 -0.000 0.000 0.301 15 T C 1.355 176.037 174.700 -0.030 0.000 1.019 15 T CA 1.208 63.293 62.100 -0.025 0.000 1.152 15 T CB 0.264 69.120 68.868 -0.019 0.000 0.966 15 T HN 2.000 nan 8.240 nan 0.000 0.540 16 G N 2.678 111.454 108.800 -0.039 0.000 2.241 16 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 16 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 16 G C 0.074 174.945 174.900 -0.048 0.000 0.998 16 G CA 0.178 45.252 45.100 -0.043 0.000 0.621 16 G HN 0.842 nan 8.290 nan 0.000 0.519 17 E N 1.158 121.329 120.200 -0.048 0.000 2.442 17 E HA 0.269 4.619 4.350 -0.000 0.000 0.262 17 E C 0.398 176.958 176.600 -0.067 0.000 1.004 17 E CA -0.070 56.299 56.400 -0.052 0.000 0.928 17 E CB 0.268 29.939 29.700 -0.048 0.000 0.937 17 E HN 0.340 nan 8.360 nan 0.000 0.446 18 K N 4.049 124.409 120.400 -0.067 0.000 2.267 18 K HA 0.210 4.530 4.320 -0.000 0.000 0.282 18 K C -1.338 175.207 176.600 -0.093 0.000 1.078 18 K CA -0.531 55.707 56.287 -0.081 0.000 0.903 18 K CB 0.715 33.173 32.500 -0.070 0.000 1.111 18 K HN 0.253 nan 8.250 nan 0.000 0.475 19 V N 3.419 123.262 119.914 -0.119 0.000 2.483 19 V HA 0.338 4.458 4.120 -0.000 0.000 0.295 19 V C -0.263 175.723 176.094 -0.181 0.000 1.035 19 V CA -0.689 61.525 62.300 -0.142 0.000 0.896 19 V CB 1.917 33.643 31.823 -0.161 0.000 0.986 19 V HN 0.784 nan 8.190 nan 0.000 0.447 20 T N 5.823 120.271 114.554 -0.176 0.000 2.930 20 T HA 0.507 4.857 4.350 -0.000 0.000 0.313 20 T C -0.435 174.138 174.700 -0.212 0.000 1.019 20 T CA -0.307 61.671 62.100 -0.204 0.000 1.004 20 T CB 0.483 69.267 68.868 -0.140 0.000 0.987 20 T HN 0.364 nan 8.240 nan 0.000 0.456 21 L N 2.484 123.499 121.223 -0.346 0.000 2.349 21 L HA 0.532 4.872 4.340 -0.000 0.000 0.275 21 L C 0.566 177.387 176.870 -0.082 0.000 1.115 21 L CA -0.479 54.187 54.840 -0.289 0.000 0.820 21 L CB 0.950 42.636 42.059 -0.622 0.000 1.135 21 L HN 0.503 nan 8.230 nan 0.000 0.445 22 S N 1.400 117.177 115.700 0.128 0.000 2.501 22 S HA 0.483 4.953 4.470 -0.000 0.000 0.301 22 S C -0.817 173.992 174.600 0.349 0.000 1.096 22 S CA -0.542 57.791 58.200 0.222 0.000 1.063 22 S CB 1.837 65.104 63.200 0.112 0.000 1.042 22 S HN 0.693 nan 8.310 nan 0.000 0.494 23 c N 3.252 122.053 118.600 0.336 0.000 2.563 23 c HA 0.776 5.346 4.570 -0.000 0.000 0.314 23 c C -0.619 173.549 174.090 0.130 0.000 1.199 23 c CA -0.652 55.790 56.329 0.188 0.000 1.564 23 c CB 0.697 43.223 42.510 0.027 0.000 2.173 23 c HN 1.018 nan 8.230 nan 0.000 0.485 24 N N 2.631 121.377 118.700 0.075 0.000 2.295 24 N HA 0.680 5.420 4.740 -0.000 0.000 0.293 24 N C -1.461 174.061 175.510 0.020 0.000 1.040 24 N CA -0.220 52.862 53.050 0.054 0.000 0.840 24 N CB 1.523 40.038 38.487 0.047 0.000 1.468 24 N HN 0.766 nan 8.380 nan 0.000 0.478 25 Q N 0.441 120.243 119.800 0.004 0.000 2.285 25 Q HA 0.376 4.716 4.340 -0.000 0.000 0.269 25 Q C -1.066 174.894 176.000 -0.066 0.000 1.030 25 Q CA -0.814 54.966 55.803 -0.039 0.000 0.788 25 Q CB 1.116 29.828 28.738 -0.044 0.000 1.266 25 Q HN 0.469 nan 8.270 nan 0.000 0.438 26 T N -0.964 113.535 114.554 -0.092 0.000 3.260 26 T HA 0.283 4.633 4.350 -0.000 0.000 0.254 26 T C -0.027 174.573 174.700 -0.165 0.000 0.951 26 T CA -0.470 61.572 62.100 -0.097 0.000 0.918 26 T CB -0.364 68.463 68.868 -0.069 0.000 1.098 26 T HN 0.541 nan 8.240 nan 0.000 0.563 27 N N 2.273 120.809 118.700 -0.273 0.000 2.299 27 N HA 0.057 4.797 4.740 -0.000 0.000 0.187 27 N C 0.687 175.989 175.510 -0.348 0.000 1.099 27 N CA 0.079 52.834 53.050 -0.492 0.000 0.867 27 N CB -0.144 37.692 38.487 -1.087 0.000 0.974 27 N HN 0.581 nan 8.380 nan 0.000 0.477 28 N N 0.675 119.281 118.700 -0.157 0.000 2.747 28 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 28 N C -1.033 174.543 175.510 0.110 0.000 1.107 28 N CA 0.608 53.647 53.050 -0.018 0.000 0.707 28 N CB -1.983 36.503 38.487 -0.002 0.000 1.054 28 N HN 0.514 nan 8.380 nan 0.000 0.555 29 H N -0.723 118.350 119.070 0.006 0.000 2.505 29 H HA 0.259 4.815 4.556 -0.000 0.000 0.351 29 H C 1.017 176.347 175.328 0.003 0.000 1.151 29 H CA -0.357 55.705 56.048 0.023 0.000 1.339 29 H CB 0.861 30.654 29.762 0.052 0.000 1.483 29 H HN 0.320 nan 8.280 nan 0.000 0.558 30 N N 0.736 119.508 118.700 0.121 0.000 2.368 30 N HA -0.053 4.687 4.740 -0.000 0.000 0.178 30 N C -0.346 175.150 175.510 -0.023 0.000 1.021 30 N CA 0.038 53.114 53.050 0.043 0.000 0.875 30 N CB 0.351 38.865 38.487 0.045 0.000 1.020 30 N HN 0.486 nan 8.380 nan 0.000 0.433 31 N N 1.571 120.257 118.700 -0.024 0.000 2.488 31 N HA 0.232 4.972 4.740 -0.000 0.000 0.274 31 N C -0.769 174.592 175.510 -0.248 0.000 1.111 31 N CA 0.568 53.502 53.050 -0.193 0.000 0.974 31 N CB 1.544 39.961 38.487 -0.116 0.000 1.089 31 N HN 0.112 nan 8.380 nan 0.000 0.465 32 M N 2.099 121.344 119.600 -0.591 0.000 2.446 32 M HA 0.408 4.888 4.480 -0.000 0.000 0.294 32 M C -1.486 174.478 176.300 -0.559 0.000 1.158 32 M CA -0.720 54.331 55.300 -0.415 0.000 0.899 32 M CB 1.884 34.240 32.600 -0.407 0.000 1.687 32 M HN 0.383 nan 8.290 nan 0.000 0.455 33 Y N -0.611 119.723 120.300 0.057 0.000 2.605 33 Y HA 0.590 5.140 4.550 -0.000 0.000 0.343 33 Y C -1.418 174.635 175.900 0.255 0.000 1.036 33 Y CA -1.378 56.889 58.100 0.278 0.000 1.065 33 Y CB 1.343 39.943 38.460 0.234 0.000 1.288 33 Y HN 0.655 nan 8.280 nan 0.000 0.481 34 W N 1.459 123.088 121.300 0.548 0.000 2.587 34 W HA 0.591 5.251 4.660 -0.000 0.000 0.324 34 W C -1.592 175.095 176.519 0.281 0.000 1.008 34 W CA -0.436 57.137 57.345 0.380 0.000 1.265 34 W CB 1.161 30.713 29.460 0.154 0.000 1.328 34 W HN 0.367 nan 8.180 nan 0.000 0.432 35 Y N 2.124 122.761 120.300 0.561 0.000 2.602 35 Y HA 0.668 5.218 4.550 -0.000 0.000 0.330 35 Y C 0.296 176.380 175.900 0.306 0.000 1.114 35 Y CA -1.414 56.922 58.100 0.392 0.000 1.182 35 Y CB 1.796 40.488 38.460 0.388 0.000 1.305 35 Y HN 0.320 nan 8.280 nan 0.000 0.502 36 R N 1.049 121.722 120.500 0.289 0.000 2.621 36 R HA 0.598 4.938 4.340 -0.000 0.000 0.284 36 R C -1.739 174.625 176.300 0.106 0.000 0.998 36 R CA -1.051 55.034 56.100 -0.026 0.000 0.895 36 R CB 2.126 32.184 30.300 -0.404 0.000 1.195 36 R HN 0.704 nan 8.270 nan 0.000 0.450 37 Q N 2.138 122.007 119.800 0.115 0.000 2.321 37 Q HA 0.253 4.593 4.340 -0.000 0.000 0.270 37 Q C -1.348 174.703 176.000 0.085 0.000 1.032 37 Q CA -0.638 55.258 55.803 0.155 0.000 0.784 37 Q CB 1.776 30.684 28.738 0.285 0.000 1.264 37 Q HN 0.861 nan 8.270 nan 0.000 0.448 38 D N 2.396 122.840 120.400 0.074 0.000 2.837 38 D HA 0.126 4.766 4.640 -0.000 0.000 0.340 38 D C 0.025 176.376 176.300 0.084 0.000 1.451 38 D CA -0.011 54.024 54.000 0.058 0.000 0.798 38 D CB 0.478 41.292 40.800 0.024 0.000 1.169 38 D HN 0.581 nan 8.370 nan 0.000 0.449 39 T N -5.321 109.311 114.554 0.131 0.000 3.993 39 T HA 0.367 4.717 4.350 -0.000 0.000 0.314 39 T C 1.425 176.250 174.700 0.209 0.000 0.879 39 T CA 0.011 62.230 62.100 0.198 0.000 0.892 39 T CB -0.140 68.884 68.868 0.259 0.000 1.155 39 T HN 0.535 nan 8.240 nan 0.000 0.677 40 G N 1.112 109.973 108.800 0.101 0.000 2.168 40 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.263 40 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.263 40 G C 0.132 174.960 174.900 -0.120 0.000 0.977 40 G CA 0.917 46.009 45.100 -0.013 0.000 0.659 40 G HN 0.800 nan 8.290 nan 0.000 0.533 41 H N -0.299 118.768 119.070 -0.004 0.000 3.310 41 H HA 0.586 5.142 4.556 -0.000 0.000 0.176 41 H C 0.879 176.191 175.328 -0.027 0.000 1.558 41 H CA 0.049 56.087 56.048 -0.017 0.000 1.693 41 H CB 0.068 29.827 29.762 -0.005 0.000 1.226 41 H HN 0.301 nan 8.280 nan 0.000 0.938 42 E N 0.779 121.082 120.200 0.171 0.000 2.502 42 E HA -0.001 4.349 4.350 -0.000 0.000 0.261 42 E C -1.080 175.566 176.600 0.077 0.000 0.974 42 E CA -0.212 56.233 56.400 0.076 0.000 0.936 42 E CB 0.288 30.033 29.700 0.075 0.000 0.926 42 E HN 0.173 nan 8.360 nan 0.000 0.459 43 L N 5.006 126.260 121.223 0.051 0.000 2.307 43 L HA 0.408 4.748 4.340 -0.000 0.000 0.282 43 L C 0.321 177.368 176.870 0.296 0.000 1.051 43 L CA 0.005 54.930 54.840 0.142 0.000 0.804 43 L CB 1.281 43.334 42.059 -0.011 0.000 1.197 43 L HN 0.437 nan 8.230 nan 0.000 0.431 44 R N 2.337 123.024 120.500 0.312 0.000 2.562 44 R HA 0.505 4.845 4.340 -0.000 0.000 0.298 44 R C -1.087 175.285 176.300 0.120 0.000 0.961 44 R CA -1.282 54.954 56.100 0.227 0.000 0.881 44 R CB 2.110 32.478 30.300 0.112 0.000 1.159 44 R HN 0.331 nan 8.270 nan 0.000 0.450 45 L N 3.650 124.799 121.223 -0.124 0.000 2.462 45 L HA 0.095 4.435 4.340 -0.000 0.000 0.272 45 L C 0.628 177.419 176.870 -0.133 0.000 1.166 45 L CA 0.828 55.413 54.840 -0.426 0.000 0.880 45 L CB 0.346 42.163 42.059 -0.403 0.000 1.142 45 L HN 0.709 nan 8.230 nan 0.000 0.473 46 I N 4.075 124.607 120.570 -0.063 0.000 2.900 46 I HA 0.104 4.274 4.170 -0.000 0.000 0.251 46 I C -0.465 175.663 176.117 0.019 0.000 1.102 46 I CA 0.013 61.294 61.300 -0.030 0.000 1.457 46 I CB 0.214 38.135 38.000 -0.133 0.000 1.285 46 I HN 0.433 nan 8.210 nan 0.000 0.459 47 Y N -0.565 119.821 120.300 0.142 0.000 2.581 47 Y HA 0.424 4.974 4.550 -0.000 0.000 0.337 47 Y C -0.908 175.270 175.900 0.464 0.000 1.108 47 Y CA -1.225 57.010 58.100 0.225 0.000 1.033 47 Y CB 1.914 40.467 38.460 0.154 0.000 1.318 47 Y HN 0.054 nan 8.280 nan 0.000 0.459 48 Y N -0.924 119.603 120.300 0.378 0.000 2.715 48 Y HA 0.859 5.409 4.550 -0.000 0.000 0.331 48 Y C -1.098 174.638 175.900 -0.273 0.000 1.197 48 Y CA -1.602 56.505 58.100 0.011 0.000 1.079 48 Y CB 1.814 40.086 38.460 -0.314 0.000 1.298 48 Y HN 0.408 nan 8.280 nan 0.000 0.477 49 S N -0.295 115.016 115.700 -0.649 0.000 2.603 49 S HA 0.371 4.841 4.470 -0.000 0.000 0.274 49 S C -1.169 173.133 174.600 -0.496 0.000 1.168 49 S CA -0.603 57.193 58.200 -0.674 0.000 0.963 49 S CB 0.377 62.994 63.200 -0.973 0.000 1.078 49 S HN 0.645 nan 8.310 nan 0.000 0.477 50 Y N 3.330 123.529 120.300 -0.169 0.000 2.561 50 Y HA 0.398 4.947 4.550 -0.000 0.000 0.291 50 Y C 1.680 177.517 175.900 -0.105 0.000 1.141 50 Y CA 0.890 58.932 58.100 -0.096 0.000 1.303 50 Y CB 0.072 38.513 38.460 -0.032 0.000 1.015 50 Y HN 0.961 nan 8.280 nan 0.000 0.547 51 G N -1.544 107.248 108.800 -0.013 0.000 2.341 51 G HA2 0.411 4.370 3.960 -0.000 0.000 0.293 51 G HA3 0.411 4.370 3.960 -0.000 0.000 0.293 51 G C -1.378 173.503 174.900 -0.032 0.000 1.298 51 G CA -0.756 44.331 45.100 -0.020 0.000 0.868 51 G HN 0.193 nan 8.290 nan 0.000 0.540 52 A N -0.739 122.074 122.820 -0.011 0.000 2.567 52 A HA 0.552 4.872 4.320 -0.000 0.000 0.240 52 A C 1.850 179.442 177.584 0.014 0.000 1.053 52 A CA 2.335 54.375 52.037 0.004 0.000 0.755 52 A CB -0.402 18.606 19.000 0.014 0.000 0.978 52 A HN 2.910 nan 8.150 nan 0.000 0.507 53 G N 1.063 109.876 108.800 0.022 0.000 2.225 53 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.254 53 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.254 53 G C 0.649 175.567 174.900 0.030 0.000 0.988 53 G CA 0.704 45.821 45.100 0.027 0.000 0.625 53 G HN 1.811 nan 8.290 nan 0.000 0.527 54 S N 0.093 115.804 115.700 0.017 0.000 2.525 54 S HA 0.698 5.168 4.470 -0.000 0.000 0.278 54 S C -0.224 174.367 174.600 -0.016 0.000 1.234 54 S CA 0.769 58.978 58.200 0.015 0.000 1.058 54 S CB 1.542 64.768 63.200 0.044 0.000 0.983 54 S HN 0.601 nan 8.310 nan 0.000 0.495 55 T N 4.740 119.294 114.554 0.000 0.000 3.186 55 T HA 0.332 4.682 4.350 -0.000 0.000 0.320 55 T C -1.755 172.961 174.700 0.027 0.000 0.955 55 T CA -0.657 61.482 62.100 0.065 0.000 1.030 55 T CB 0.786 69.713 68.868 0.099 0.000 1.013 55 T HN 0.625 nan 8.240 nan 0.000 0.454 56 E N 2.807 122.902 120.200 -0.175 0.000 2.199 56 E HA 0.355 4.705 4.350 -0.000 0.000 0.265 56 E C -0.438 175.874 176.600 -0.482 0.000 0.882 56 E CA -0.836 55.281 56.400 -0.472 0.000 0.759 56 E CB 2.076 31.018 29.700 -1.262 0.000 1.148 56 E HN 0.467 nan 8.360 nan 0.000 0.412 57 K N 1.117 121.234 120.400 -0.472 0.000 2.401 57 K HA 0.238 4.558 4.320 -0.000 0.000 0.278 57 K C 0.837 177.231 176.600 -0.343 0.000 1.018 57 K CA 0.040 55.849 56.287 -0.797 0.000 0.981 57 K CB 0.786 33.006 32.500 -0.468 0.000 0.933 57 K HN 0.612 nan 8.250 nan 0.000 0.477 58 G N 1.523 110.133 108.800 -0.316 0.000 2.928 58 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.163 58 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.163 58 G C 0.118 174.992 174.900 -0.042 0.000 1.573 58 G CA -0.090 44.989 45.100 -0.035 0.000 1.084 58 G HN 0.587 nan 8.290 nan 0.000 0.569 59 D N -0.208 120.178 120.400 -0.024 0.000 2.301 59 D HA 0.030 4.670 4.640 -0.000 0.000 0.206 59 D C 1.303 177.607 176.300 0.007 0.000 0.979 59 D CA 0.576 54.575 54.000 -0.002 0.000 0.874 59 D CB 0.382 41.188 40.800 0.011 0.000 0.968 59 D HN 0.402 nan 8.370 nan 0.000 0.510 60 I N -1.785 118.793 120.570 0.013 0.000 2.925 60 I HA 0.332 4.502 4.170 -0.000 0.000 0.296 60 I C -2.359 173.834 176.117 0.125 0.000 1.413 60 I CA -1.625 59.718 61.300 0.071 0.000 0.932 60 I CB 1.903 39.962 38.000 0.099 0.000 1.873 60 I HN -0.326 nan 8.210 nan 0.000 0.619 61 P HA 0.103 nan 4.420 nan 0.000 0.249 61 P C -0.293 177.181 177.300 0.290 0.000 1.229 61 P CA 0.199 63.357 63.100 0.097 0.000 0.788 61 P CB 0.033 31.565 31.700 -0.280 0.000 1.072 62 D N 1.015 121.532 120.400 0.195 0.000 2.401 62 D HA 0.397 5.037 4.640 -0.000 0.000 0.254 62 D C 1.243 177.551 176.300 0.012 0.000 1.192 62 D CA 1.057 55.121 54.000 0.107 0.000 0.885 62 D CB -0.084 40.751 40.800 0.058 0.000 1.147 62 D HN 0.221 nan 8.370 nan 0.000 0.478 66 K N 1.740 122.123 120.400 -0.027 0.000 2.477 66 K HA 0.980 5.300 4.320 -0.000 0.000 0.255 66 K C -1.653 174.613 176.600 -0.557 0.000 0.952 66 K CA -0.557 55.564 56.287 -0.276 0.000 0.826 66 K CB 2.367 34.775 32.500 -0.153 0.000 1.331 66 K HN 0.861 nan 8.250 nan 0.000 0.437 67 A N 0.859 123.234 122.820 -0.742 0.000 2.485 67 A HA 0.715 5.035 4.320 -0.000 0.000 0.292 67 A C -1.402 176.018 177.584 -0.273 0.000 1.147 67 A CA -0.640 51.022 52.037 -0.625 0.000 0.750 67 A CB 1.907 20.414 19.000 -0.822 0.000 1.331 67 A HN 0.536 nan 8.150 nan 0.000 0.419 68 S N -0.644 114.975 115.700 -0.135 0.000 2.649 68 S HA 0.563 5.033 4.470 -0.000 0.000 0.274 68 S C -1.142 173.606 174.600 0.247 0.000 1.176 68 S CA -0.507 57.715 58.200 0.037 0.000 0.988 68 S CB 1.135 64.322 63.200 -0.022 0.000 1.071 68 S HN 0.809 nan 8.310 nan 0.000 0.478 69 R N 5.674 126.320 120.500 0.243 0.000 2.860 69 R HA 0.447 4.787 4.340 -0.000 0.000 0.282 69 R C -1.675 174.693 176.300 0.113 0.000 1.408 69 R CA -2.177 54.062 56.100 0.233 0.000 1.636 69 R CB 0.428 30.790 30.300 0.104 0.000 1.187 69 R HN 0.468 nan 8.270 nan 0.000 0.611 70 P HA -0.140 nan 4.420 nan 0.000 0.215 70 P C -0.176 177.154 177.300 0.050 0.000 1.153 70 P CA 1.105 64.242 63.100 0.062 0.000 0.853 70 P CB 0.406 32.139 31.700 0.056 0.000 0.788 71 S N -2.436 113.298 115.700 0.057 0.000 2.911 71 S HA 0.311 4.781 4.470 -0.000 0.000 0.319 71 S C 1.164 175.784 174.600 0.033 0.000 1.154 71 S CA -0.414 57.810 58.200 0.039 0.000 0.857 71 S CB 1.474 64.696 63.200 0.036 0.000 1.279 71 S HN -0.035 nan 8.310 nan 0.000 0.593 72 Q N 1.196 121.010 119.800 0.023 0.000 2.016 72 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 72 Q C 1.564 177.575 176.000 0.018 0.000 0.978 72 Q CA 2.299 58.111 55.803 0.015 0.000 0.833 72 Q CB -0.340 28.406 28.738 0.014 0.000 0.895 72 Q HN 0.793 nan 8.270 nan 0.000 0.427 73 E N -0.379 119.836 120.200 0.025 0.000 2.465 73 E HA 0.066 4.415 4.350 -0.000 0.000 0.191 73 E C -0.542 176.095 176.600 0.061 0.000 1.053 73 E CA 0.005 56.422 56.400 0.028 0.000 0.869 73 E CB 0.056 29.764 29.700 0.012 0.000 0.977 73 E HN 0.271 nan 8.360 nan 0.000 0.483 74 N N 0.879 119.633 118.700 0.090 0.000 2.346 74 N HA 0.301 5.041 4.740 -0.000 0.000 0.289 74 N C -1.868 173.800 175.510 0.263 0.000 1.027 74 N CA -0.502 52.636 53.050 0.147 0.000 0.864 74 N CB 1.367 39.921 38.487 0.112 0.000 1.370 74 N HN -0.016 nan 8.380 nan 0.000 0.481 75 F N 2.040 122.052 119.950 0.105 0.000 2.579 75 F HA 0.361 4.888 4.527 -0.000 0.000 0.325 75 F C -0.477 175.553 175.800 0.384 0.000 1.162 75 F CA -1.155 56.951 58.000 0.176 0.000 0.946 75 F CB 0.964 40.033 39.000 0.114 0.000 1.211 75 F HN 0.321 nan 8.300 nan 0.000 0.447 76 S N 6.357 122.116 115.700 0.098 0.000 2.482 76 S HA 0.780 5.250 4.470 -0.000 0.000 0.303 76 S C -1.356 172.989 174.600 -0.425 0.000 1.091 76 S CA -0.747 57.435 58.200 -0.029 0.000 1.057 76 S CB 1.965 65.142 63.200 -0.038 0.000 1.031 76 S HN 0.702 nan 8.310 nan 0.000 0.485 77 L N 2.713 123.477 121.223 -0.764 0.000 2.295 77 L HA 0.702 5.042 4.340 -0.000 0.000 0.285 77 L C -0.456 176.065 176.870 -0.581 0.000 1.035 77 L CA 0.351 54.616 54.840 -0.958 0.000 0.806 77 L CB 1.812 42.872 42.059 -1.665 0.000 1.214 77 L HN 0.912 nan 8.230 nan 0.000 0.426 78 T N 5.672 120.003 114.554 -0.373 0.000 2.824 78 T HA 0.545 4.895 4.350 -0.000 0.000 0.282 78 T C -0.884 173.733 174.700 -0.138 0.000 0.993 78 T CA -0.288 61.667 62.100 -0.242 0.000 0.967 78 T CB 1.075 69.827 68.868 -0.194 0.000 0.960 78 T HN 0.264 nan 8.240 nan 0.000 0.441 79 L N 3.677 124.807 121.223 -0.154 0.000 2.259 79 L HA 0.409 4.749 4.340 -0.000 0.000 0.288 79 L C 1.547 178.327 176.870 -0.150 0.000 1.051 79 L CA -0.193 54.545 54.840 -0.170 0.000 0.824 79 L CB 1.051 43.001 42.059 -0.182 0.000 1.206 79 L HN 0.606 nan 8.230 nan 0.000 0.429 80 E N 1.292 121.409 120.200 -0.138 0.000 2.085 80 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 80 E C 0.423 176.965 176.600 -0.096 0.000 0.994 80 E CA 1.098 57.435 56.400 -0.105 0.000 0.801 80 E CB 0.275 29.923 29.700 -0.087 0.000 0.743 80 E HN 0.386 nan 8.360 nan 0.000 0.453 81 S N -0.633 115.002 115.700 -0.109 0.000 2.461 81 S HA 0.629 5.099 4.470 -0.000 0.000 0.216 81 S C -0.873 173.667 174.600 -0.100 0.000 1.201 81 S CA -0.236 57.910 58.200 -0.090 0.000 1.171 81 S CB 0.152 63.308 63.200 -0.072 0.000 1.169 81 S HN 0.404 nan 8.310 nan 0.000 0.456 82 A N 3.153 125.917 122.820 -0.093 0.000 2.603 82 A HA 0.446 4.766 4.320 -0.000 0.000 0.235 82 A C 0.661 178.207 177.584 -0.064 0.000 1.035 82 A CA 0.864 52.851 52.037 -0.083 0.000 0.755 82 A CB -0.078 18.884 19.000 -0.063 0.000 0.954 82 A HN 0.927 nan 8.150 nan 0.000 0.511 83 T N 2.439 116.958 114.554 -0.057 0.000 2.933 83 T HA 0.580 4.930 4.350 -0.000 0.000 0.305 83 T C -2.346 172.346 174.700 -0.012 0.000 1.092 83 T CA -1.370 60.707 62.100 -0.038 0.000 1.008 83 T CB 1.738 70.576 68.868 -0.050 0.000 1.102 83 T HN 0.239 nan 8.240 nan 0.000 0.469 84 P HA -0.132 nan 4.420 nan 0.000 0.219 84 P C 1.499 178.816 177.300 0.029 0.000 1.144 84 P CA 1.371 64.481 63.100 0.015 0.000 0.806 84 P CB 0.053 31.759 31.700 0.010 0.000 0.771 85 S N -1.363 114.350 115.700 0.021 0.000 2.474 85 S HA -0.154 4.316 4.470 -0.000 0.000 0.235 85 S C 1.668 176.311 174.600 0.073 0.000 0.997 85 S CA 0.777 58.998 58.200 0.035 0.000 0.949 85 S CB -0.902 62.310 63.200 0.020 0.000 0.766 85 S HN 0.306 nan 8.310 nan 0.000 0.517 86 Q N 1.520 121.370 119.800 0.083 0.000 2.360 86 Q HA 0.117 4.457 4.340 -0.000 0.000 0.202 86 Q C 0.598 176.746 176.000 0.247 0.000 0.915 86 Q CA 0.397 56.317 55.803 0.195 0.000 0.943 86 Q CB 0.195 29.012 28.738 0.131 0.000 1.064 86 Q HN 0.646 nan 8.270 nan 0.000 0.511 87 T N -0.831 113.810 114.554 0.144 0.000 2.834 87 T HA 0.322 4.672 4.350 -0.000 0.000 0.298 87 T C -0.138 174.633 174.700 0.119 0.000 0.966 87 T CA 0.186 62.371 62.100 0.142 0.000 1.141 87 T CB 1.044 69.961 68.868 0.081 0.000 0.905 87 T HN 0.139 nan 8.240 nan 0.000 0.535 88 S N 2.752 118.532 115.700 0.134 0.000 2.663 88 S HA 0.427 4.897 4.470 -0.000 0.000 0.264 88 S C -1.675 172.911 174.600 -0.023 0.000 1.112 88 S CA -0.712 57.482 58.200 -0.010 0.000 0.823 88 S CB 0.623 63.721 63.200 -0.170 0.000 1.111 88 S HN 0.814 nan 8.310 nan 0.000 0.476 89 V N 2.927 122.773 119.914 -0.113 0.000 2.370 89 V HA 0.497 4.617 4.120 -0.000 0.000 0.279 89 V C -1.241 174.663 176.094 -0.317 0.000 1.029 89 V CA -0.326 61.883 62.300 -0.150 0.000 0.870 89 V CB 0.443 32.174 31.823 -0.154 0.000 0.984 89 V HN 0.718 nan 8.190 nan 0.000 0.451 90 Y N 4.604 124.782 120.300 -0.204 0.000 2.328 90 Y HA 0.638 5.188 4.550 -0.000 0.000 0.337 90 Y C -0.211 175.657 175.900 -0.053 0.000 1.008 90 Y CA -0.674 57.436 58.100 0.017 0.000 1.129 90 Y CB 1.183 39.715 38.460 0.121 0.000 1.185 90 Y HN 0.500 nan 8.280 nan 0.000 0.476 91 F N 2.029 122.314 119.950 0.559 0.000 2.495 91 F HA 0.546 5.073 4.527 -0.000 0.000 0.327 91 F C -0.135 175.834 175.800 0.281 0.000 1.103 91 F CA -0.911 57.336 58.000 0.412 0.000 0.949 91 F CB 1.355 40.568 39.000 0.355 0.000 1.142 91 F HN 0.442 nan 8.300 nan 0.000 0.457 92 c N 2.968 121.614 118.600 0.076 0.000 2.435 92 c HA 0.971 5.541 4.570 -0.000 0.000 0.333 92 c C -0.408 173.593 174.090 -0.149 0.000 1.202 92 c CA -0.135 55.929 56.329 -0.441 0.000 1.830 92 c CB -0.023 41.902 42.510 -0.975 0.000 2.326 92 c HN 0.995 nan 8.230 nan 0.000 0.507 93 A N 3.408 126.118 122.820 -0.184 0.000 2.556 93 A HA 0.943 5.263 4.320 -0.000 0.000 0.294 93 A C -0.537 177.064 177.584 0.029 0.000 1.091 93 A CA -0.041 51.796 52.037 -0.333 0.000 0.704 93 A CB 1.634 19.964 19.000 -1.118 0.000 1.300 93 A HN 1.794 nan 8.150 nan 0.000 0.406 94 S N -0.595 115.155 115.700 0.085 0.000 2.627 94 S HA 0.956 5.426 4.470 -0.000 0.000 0.283 94 S C -0.317 174.544 174.600 0.435 0.000 1.127 94 S CA -0.206 58.175 58.200 0.302 0.000 0.863 94 S CB 1.789 65.144 63.200 0.259 0.000 1.121 94 S HN 2.428 nan 8.310 nan 0.000 0.479 95 G N -0.987 108.025 108.800 0.353 0.000 2.691 95 G HA2 0.531 4.491 3.960 -0.000 0.000 0.298 95 G HA3 0.531 4.491 3.960 -0.000 0.000 0.298 95 G C -0.218 174.449 174.900 -0.389 0.000 1.471 95 G CA -0.256 44.774 45.100 -0.115 0.000 0.912 95 G HN 1.306 nan 8.290 nan 0.000 0.553 96 G N -0.463 107.914 108.800 -0.704 0.000 3.959 96 G HA2 0.657 4.617 3.960 -0.000 0.000 0.298 96 G HA3 0.657 4.617 3.960 -0.000 0.000 0.298 96 G C 0.768 175.590 174.900 -0.130 0.000 1.211 96 G CA 0.345 45.248 45.100 -0.330 0.000 1.001 96 G HN 2.059 nan 8.290 nan 0.000 0.561 97 G N -0.951 107.798 108.800 -0.085 0.000 3.209 97 G HA2 0.534 4.494 3.960 -0.000 0.000 0.686 97 G HA3 0.534 4.494 3.960 -0.000 0.000 0.686 97 G C 0.474 175.342 174.900 -0.054 0.000 1.065 97 G CA -0.034 45.047 45.100 -0.032 0.000 0.812 97 G HN 2.215 nan 8.290 nan 0.000 0.573 106 L N 2.785 123.687 121.223 -0.535 0.000 2.322 106 L HA 0.674 5.014 4.340 -0.000 0.000 0.281 106 L C -1.373 175.112 176.870 -0.641 0.000 1.014 106 L CA -0.486 54.027 54.840 -0.546 0.000 0.815 106 L CB 0.905 42.626 42.059 -0.562 0.000 1.247 106 L HN 0.653 nan 8.230 nan 0.000 0.421 107 Y N 3.787 123.971 120.300 -0.193 0.000 2.328 107 Y HA 0.522 5.072 4.550 -0.000 0.000 0.337 107 Y C -0.397 175.366 175.900 -0.228 0.000 0.966 107 Y CA -0.536 57.518 58.100 -0.077 0.000 1.136 107 Y CB 0.932 39.408 38.460 0.026 0.000 1.170 107 Y HN 0.316 nan 8.280 nan 0.000 0.470 108 F N 1.132 121.118 119.950 0.059 0.000 2.399 108 F HA 0.656 5.183 4.527 -0.000 0.000 0.328 108 F C 1.082 176.931 175.800 0.081 0.000 1.084 108 F CA -0.717 57.298 58.000 0.025 0.000 1.053 108 F CB 1.010 39.948 39.000 -0.103 0.000 1.209 108 F HN 0.571 nan 8.300 nan 0.000 0.502 109 G N 0.066 109.047 108.800 0.302 0.000 2.557 109 G HA2 0.438 4.398 3.960 -0.000 0.000 0.292 109 G HA3 0.438 4.398 3.960 -0.000 0.000 0.292 109 G C 0.594 175.694 174.900 0.332 0.000 1.237 109 G CA -0.245 44.999 45.100 0.239 0.000 0.978 109 G HN 0.856 nan 8.290 nan 0.000 0.498 110 A N -1.414 121.555 122.820 0.248 0.000 2.172 110 A HA 0.490 4.810 4.320 -0.000 0.000 0.216 110 A C 1.521 179.299 177.584 0.323 0.000 1.154 110 A CA 1.607 53.796 52.037 0.253 0.000 0.701 110 A CB -0.978 18.114 19.000 0.154 0.000 0.789 110 A HN 2.565 nan 8.150 nan 0.000 0.465 111 G N -2.767 106.186 108.800 0.255 0.000 2.663 111 G HA2 0.121 4.080 3.960 -0.000 0.000 0.686 111 G HA3 0.121 4.080 3.960 -0.000 0.000 0.686 111 G C -0.487 174.363 174.900 -0.083 0.000 1.246 111 G CA -0.357 44.631 45.100 -0.185 0.000 0.795 111 G HN 0.719 nan 8.290 nan 0.000 0.627 112 T N 1.027 115.511 114.554 -0.117 0.000 2.906 112 T HA 0.516 4.866 4.350 -0.000 0.000 0.302 112 T C 0.350 175.067 174.700 0.028 0.000 1.002 112 T CA -0.608 61.506 62.100 0.024 0.000 0.988 112 T CB 1.280 70.216 68.868 0.113 0.000 0.972 112 T HN 0.734 nan 8.240 nan 0.000 0.447 113 R N 3.483 123.994 120.500 0.019 0.000 2.248 113 R HA 0.514 4.854 4.340 -0.000 0.000 0.328 113 R C -1.033 175.309 176.300 0.070 0.000 1.067 113 R CA -0.589 55.536 56.100 0.042 0.000 0.924 113 R CB 0.162 30.479 30.300 0.028 0.000 1.013 113 R HN 0.410 nan 8.270 nan 0.000 0.454 114 L N 3.524 124.823 121.223 0.128 0.000 2.349 114 L HA 0.438 4.778 4.340 -0.000 0.000 0.278 114 L C -1.265 175.667 176.870 0.104 0.000 0.996 114 L CA 0.094 54.994 54.840 0.101 0.000 0.825 114 L CB 2.166 44.283 42.059 0.096 0.000 1.243 114 L HN 0.548 nan 8.230 nan 0.000 0.412 115 S N 3.368 119.102 115.700 0.057 0.000 2.503 115 S HA 0.740 5.210 4.470 -0.000 0.000 0.301 115 S C -0.895 173.724 174.600 0.031 0.000 1.087 115 S CA -0.599 57.630 58.200 0.049 0.000 1.042 115 S CB 2.001 65.222 63.200 0.036 0.000 1.043 115 S HN 0.382 nan 8.310 nan 0.000 0.489 116 V N 3.937 123.870 119.914 0.031 0.000 2.334 116 V HA 0.366 4.486 4.120 -0.000 0.000 0.281 116 V C -0.341 175.759 176.094 0.010 0.000 1.016 116 V CA -0.732 61.577 62.300 0.014 0.000 0.832 116 V CB 0.982 32.813 31.823 0.013 0.000 0.999 116 V HN 0.742 nan 8.190 nan 0.000 0.439 117 L N 5.708 126.934 121.223 0.004 0.000 2.371 117 L HA 0.656 4.996 4.340 -0.000 0.000 0.272 117 L C 0.742 177.611 176.870 -0.002 0.000 1.124 117 L CA 0.759 55.601 54.840 0.002 0.000 0.816 117 L CB 1.630 43.690 42.059 0.001 0.000 1.129 117 L HN 0.774 nan 8.230 nan 0.000 0.448 118 S N 0.000 115.699 115.700 -0.001 0.000 2.498 118 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 118 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 118 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517