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 2pvg_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASYTVKLITP DGESSIECSD DTYILDAAEE AGLELPYSCR AGACSTCAGK DATA SEQUENCE ITAGSVDQSD QSFLDDDQIE AGYVLTCVAY PTSDCTIETH KEEDLY 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 0.000 177.359 177.584 -0.375 0.000 1.274 1 A CA 0.000 51.880 52.037 -0.261 0.000 0.836 1 A CB 0.000 18.873 19.000 -0.211 0.000 0.831 2 S N 0.942 116.376 115.700 -0.443 0.000 2.599 2 S HA 0.966 5.438 4.470 0.003 0.000 0.287 2 S C -0.859 173.423 174.600 -0.530 0.000 1.105 2 S CA -0.666 57.297 58.200 -0.396 0.000 0.899 2 S CB 1.504 64.608 63.200 -0.161 0.000 1.100 2 S HN 0.710 nan 8.310 nan 0.000 0.482 3 Y N -0.214 120.093 120.300 0.013 0.000 2.630 3 Y HA 0.605 5.156 4.550 0.003 0.000 0.337 3 Y C 0.397 176.308 175.900 0.018 0.000 1.051 3 Y CA -1.024 57.086 58.100 0.016 0.000 1.121 3 Y CB 1.711 40.184 38.460 0.022 0.000 1.299 3 Y HN 0.667 nan 8.280 nan 0.000 0.498 4 T N 2.073 116.750 114.554 0.204 0.000 2.733 4 T HA 0.436 4.787 4.350 0.003 0.000 0.294 4 T C -0.760 173.998 174.700 0.097 0.000 0.956 4 T CA -0.523 61.644 62.100 0.113 0.000 0.987 4 T CB 0.257 69.172 68.868 0.079 0.000 0.920 4 T HN 0.290 nan 8.240 nan 0.000 0.470 5 V N 4.879 124.842 119.914 0.082 0.000 2.318 5 V HA 0.301 4.423 4.120 0.003 0.000 0.271 5 V C 0.534 176.655 176.094 0.046 0.000 1.030 5 V CA -0.754 61.584 62.300 0.064 0.000 0.844 5 V CB 0.980 32.846 31.823 0.072 0.000 1.015 5 V HN 0.725 nan 8.190 nan 0.000 0.460 6 K N 5.950 126.370 120.400 0.033 0.000 2.183 6 K HA 0.386 4.708 4.320 0.003 0.000 0.272 6 K C -0.553 176.060 176.600 0.022 0.000 1.113 6 K CA -0.309 55.992 56.287 0.025 0.000 0.949 6 K CB 0.127 32.637 32.500 0.017 0.000 1.365 6 K HN 0.599 nan 8.250 nan 0.000 0.420 7 L N 5.857 127.097 121.223 0.028 0.000 2.319 7 L HA 0.299 4.641 4.340 0.003 0.000 0.280 7 L C 0.146 177.029 176.870 0.022 0.000 1.099 7 L CA -0.361 54.498 54.840 0.032 0.000 0.828 7 L CB 0.842 42.928 42.059 0.045 0.000 1.150 7 L HN 0.488 nan 8.230 nan 0.000 0.442 8 I N 3.267 123.848 120.570 0.019 0.000 2.371 8 I HA 0.191 4.363 4.170 0.003 0.000 0.282 8 I C 0.525 176.644 176.117 0.003 0.000 1.031 8 I CA -0.172 61.131 61.300 0.005 0.000 1.180 8 I CB 1.386 39.385 38.000 -0.002 0.000 1.336 8 I HN 0.643 nan 8.210 nan 0.000 0.467 9 T N 2.368 116.910 114.554 -0.021 0.000 2.937 9 T HA 0.460 4.811 4.350 0.003 0.000 0.283 9 T C -1.993 172.628 174.700 -0.132 0.000 1.012 9 T CA -1.905 60.142 62.100 -0.088 0.000 0.997 9 T CB 1.879 70.684 68.868 -0.105 0.000 1.136 9 T HN 0.139 nan 8.240 nan 0.000 0.551 10 P HA 0.022 nan 4.420 nan 0.000 0.218 10 P C 0.570 177.803 177.300 -0.111 0.000 1.148 10 P CA 0.850 63.849 63.100 -0.167 0.000 0.822 10 P CB -0.004 31.557 31.700 -0.232 0.000 0.784 11 D N -1.318 119.012 120.400 -0.117 0.000 2.349 11 D HA 0.222 4.864 4.640 0.003 0.000 0.224 11 D C 1.359 177.633 176.300 -0.043 0.000 1.029 11 D CA 0.875 54.835 54.000 -0.066 0.000 0.879 11 D CB 0.039 40.806 40.800 -0.056 0.000 0.906 11 D HN 0.149 nan 8.370 nan 0.000 0.528 12 G N 0.103 108.876 108.800 -0.045 0.000 2.318 12 G HA2 -0.134 3.828 3.960 0.003 0.000 0.367 12 G HA3 -0.134 3.828 3.960 0.003 0.000 0.367 12 G C -1.041 173.848 174.900 -0.018 0.000 1.260 12 G CA -0.742 44.342 45.100 -0.026 0.000 1.055 12 G HN 0.083 nan 8.290 nan 0.000 0.484 13 E N -0.187 120.008 120.200 -0.008 0.000 2.280 13 E HA 0.671 5.023 4.350 0.003 0.000 0.264 13 E C -0.386 176.217 176.600 0.005 0.000 1.064 13 E CA 0.132 56.532 56.400 -0.001 0.000 0.900 13 E CB 1.381 31.082 29.700 0.001 0.000 1.123 13 E HN 1.571 nan 8.360 nan 0.000 0.418 14 S N 0.813 116.520 115.700 0.012 0.000 2.482 14 S HA 0.207 4.678 4.470 0.003 0.000 0.295 14 S C -1.175 173.438 174.600 0.023 0.000 1.038 14 S CA -0.932 57.278 58.200 0.017 0.000 0.968 14 S CB 0.629 63.840 63.200 0.020 0.000 1.182 14 S HN 0.264 nan 8.310 nan 0.000 0.441 15 S N 3.237 118.950 115.700 0.022 0.000 2.499 15 S HA 0.765 5.237 4.470 0.003 0.000 0.279 15 S C 0.370 174.988 174.600 0.030 0.000 1.219 15 S CA -0.758 57.458 58.200 0.027 0.000 1.062 15 S CB 0.273 63.488 63.200 0.025 0.000 0.978 15 S HN 0.866 nan 8.310 nan 0.000 0.489 16 I N -0.231 120.362 120.570 0.038 0.000 2.957 16 I HA 0.791 4.963 4.170 0.003 0.000 0.310 16 I C -0.714 175.431 176.117 0.047 0.000 1.063 16 I CA -1.101 60.223 61.300 0.039 0.000 1.033 16 I CB 1.971 39.997 38.000 0.044 0.000 1.230 16 I HN 0.330 nan 8.210 nan 0.000 0.447 17 E N 3.130 123.354 120.200 0.040 0.000 2.063 17 E HA 0.336 4.688 4.350 0.003 0.000 0.265 17 E C -1.545 175.081 176.600 0.044 0.000 0.919 17 E CA -0.390 56.034 56.400 0.040 0.000 0.756 17 E CB 1.009 30.720 29.700 0.018 0.000 1.120 17 E HN 0.788 nan 8.360 nan 0.000 0.414 18 C N 4.393 123.737 119.300 0.074 0.000 2.295 18 C HA 0.607 5.069 4.460 0.003 0.000 0.331 18 C C 0.297 175.336 174.990 0.081 0.000 1.280 18 C CA -0.410 58.660 59.018 0.087 0.000 1.746 18 C CB -0.173 27.641 27.740 0.123 0.000 2.328 18 C HN 0.814 nan 8.230 nan 0.000 0.521 19 S N 3.540 119.266 115.700 0.043 0.000 2.584 19 S HA 0.054 4.525 4.470 0.003 0.000 0.270 19 S C 1.277 175.907 174.600 0.049 0.000 1.346 19 S CA 0.019 58.216 58.200 -0.006 0.000 1.018 19 S CB 0.711 63.894 63.200 -0.027 0.000 0.899 19 S HN 0.930 nan 8.310 nan 0.000 0.542 20 D N 0.950 121.342 120.400 -0.012 0.000 2.312 20 D HA -0.139 4.502 4.640 0.003 0.000 0.211 20 D C 0.524 176.746 176.300 -0.129 0.000 0.964 20 D CA 0.728 54.761 54.000 0.054 0.000 0.877 20 D CB -0.204 40.616 40.800 0.033 0.000 0.924 20 D HN 0.630 nan 8.370 nan 0.000 0.515 21 D N -0.313 119.992 120.400 -0.158 0.000 2.424 21 D HA 0.064 4.705 4.640 0.003 0.000 0.220 21 D C -0.412 175.836 176.300 -0.087 0.000 1.150 21 D CA -0.389 53.426 54.000 -0.308 0.000 0.831 21 D CB -0.058 40.611 40.800 -0.218 0.000 0.981 21 D HN -0.147 nan 8.370 nan 0.000 0.500 22 T N 0.220 114.837 114.554 0.105 0.000 2.861 22 T HA 0.274 4.625 4.350 0.003 0.000 0.287 22 T C -0.511 174.325 174.700 0.227 0.000 1.003 22 T CA -0.533 61.646 62.100 0.130 0.000 0.977 22 T CB 1.250 70.162 68.868 0.074 0.000 0.996 22 T HN -0.025 nan 8.240 nan 0.000 0.448 23 Y N 2.532 122.907 120.300 0.125 0.000 2.497 23 Y HA 0.047 4.599 4.550 0.003 0.000 0.334 23 Y C 1.884 177.778 175.900 -0.010 0.000 1.199 23 Y CA -1.015 57.035 58.100 -0.084 0.000 1.425 23 Y CB 0.448 38.803 38.460 -0.176 0.000 1.291 23 Y HN 0.532 nan 8.280 nan 0.000 0.562 24 I N 2.005 122.676 120.570 0.169 0.000 2.118 24 I HA -0.328 3.844 4.170 0.003 0.000 0.241 24 I C 2.208 178.371 176.117 0.076 0.000 1.070 24 I CA 1.469 62.832 61.300 0.105 0.000 1.327 24 I CB -0.894 37.147 38.000 0.068 0.000 1.034 24 I HN 0.705 nan 8.210 nan 0.000 0.405 25 L N 1.239 122.488 121.223 0.044 0.000 2.012 25 L HA -0.235 4.107 4.340 0.003 0.000 0.210 25 L C 2.194 179.077 176.870 0.023 0.000 1.073 25 L CA 2.007 56.855 54.840 0.014 0.000 0.748 25 L CB -0.927 41.104 42.059 -0.048 0.000 0.891 25 L HN 0.228 nan 8.230 nan 0.000 0.431 26 D N -0.109 120.322 120.400 0.052 0.000 2.104 26 D HA -0.211 4.430 4.640 0.003 0.000 0.194 26 D C 2.129 178.457 176.300 0.048 0.000 0.994 26 D CA 1.713 55.741 54.000 0.046 0.000 0.830 26 D CB -0.206 40.649 40.800 0.092 0.000 0.959 26 D HN 0.519 nan 8.370 nan 0.000 0.452 27 A N 1.309 124.170 122.820 0.068 0.000 1.940 27 A HA -0.097 4.225 4.320 0.003 0.000 0.219 27 A C 2.355 179.969 177.584 0.051 0.000 1.176 27 A CA 2.344 54.417 52.037 0.060 0.000 0.631 27 A CB -0.653 18.393 19.000 0.077 0.000 0.814 27 A HN 0.260 nan 8.150 nan 0.000 0.446 28 A N -0.421 122.431 122.820 0.053 0.000 1.930 28 A HA -0.148 4.174 4.320 0.003 0.000 0.217 28 A C 1.887 179.499 177.584 0.047 0.000 1.175 28 A CA 1.628 53.697 52.037 0.052 0.000 0.627 28 A CB -0.457 18.579 19.000 0.059 0.000 0.815 28 A HN 0.627 nan 8.150 nan 0.000 0.443 29 E N -0.291 119.932 120.200 0.038 0.000 2.274 29 E HA -0.122 4.229 4.350 0.003 0.000 0.194 29 E C 1.736 178.353 176.600 0.029 0.000 0.996 29 E CA 0.875 57.295 56.400 0.034 0.000 0.840 29 E CB -0.030 29.677 29.700 0.012 0.000 0.772 29 E HN 0.711 nan 8.360 nan 0.000 0.491 30 E N 0.140 120.357 120.200 0.028 0.000 2.216 30 E HA -0.058 4.293 4.350 0.003 0.000 0.192 30 E C 1.793 178.408 176.600 0.025 0.000 0.988 30 E CA 0.634 57.048 56.400 0.024 0.000 0.834 30 E CB 0.124 29.837 29.700 0.023 0.000 0.772 30 E HN 0.163 nan 8.360 nan 0.000 0.479 31 A N 0.597 123.435 122.820 0.030 0.000 2.169 31 A HA 0.227 4.549 4.320 0.003 0.000 0.212 31 A C 1.754 179.355 177.584 0.029 0.000 1.153 31 A CA 0.935 52.989 52.037 0.029 0.000 0.756 31 A CB -0.106 18.913 19.000 0.033 0.000 0.813 31 A HN 0.326 nan 8.150 nan 0.000 0.471 32 G N -1.533 107.287 108.800 0.033 0.000 2.144 32 G HA2 -0.169 3.793 3.960 0.003 0.000 0.218 32 G HA3 -0.169 3.793 3.960 0.003 0.000 0.218 32 G C 0.058 174.983 174.900 0.043 0.000 0.988 32 G CA 0.117 45.237 45.100 0.034 0.000 0.659 32 G HN 0.381 nan 8.290 nan 0.000 0.522 33 L N -0.045 121.208 121.223 0.050 0.000 2.456 33 L HA 0.643 4.984 4.340 0.003 0.000 0.257 33 L C 0.706 177.625 176.870 0.082 0.000 1.162 33 L CA -0.618 54.260 54.840 0.063 0.000 0.808 33 L CB 0.986 43.086 42.059 0.068 0.000 1.136 33 L HN 0.137 nan 8.230 nan 0.000 0.466 34 E N 2.317 122.577 120.200 0.100 0.000 2.376 34 E HA 0.390 4.742 4.350 0.003 0.000 0.236 34 E C -1.366 175.333 176.600 0.165 0.000 0.962 34 E CA -0.107 56.364 56.400 0.120 0.000 0.768 34 E CB 0.202 29.961 29.700 0.099 0.000 1.236 34 E HN 0.348 nan 8.360 nan 0.000 0.431 35 L N 5.076 126.387 121.223 0.148 0.000 2.322 35 L HA 0.605 4.947 4.340 0.003 0.000 0.279 35 L C -1.816 175.083 176.870 0.048 0.000 1.036 35 L CA -2.215 52.683 54.840 0.096 0.000 0.807 35 L CB 1.511 43.626 42.059 0.093 0.000 1.226 35 L HN 0.420 nan 8.230 nan 0.000 0.433 36 P HA 0.233 nan 4.420 nan 0.000 0.274 36 P C -1.638 175.657 177.300 -0.008 0.000 1.231 36 P CA 0.105 63.092 63.100 -0.189 0.000 0.790 36 P CB 0.968 32.473 31.700 -0.325 0.000 0.951 37 Y N -2.640 117.596 120.300 -0.107 0.000 2.741 37 Y HA 0.570 5.121 4.550 0.002 0.000 0.339 37 Y C -0.153 175.695 175.900 -0.086 0.000 1.226 37 Y CA -0.811 57.230 58.100 -0.097 0.000 1.072 37 Y CB 0.056 38.466 38.460 -0.082 0.000 1.331 37 Y HN 0.365 nan 8.280 nan 0.000 0.453 38 S N -0.507 115.289 115.700 0.160 0.000 4.640 38 S HA 0.030 4.501 4.470 0.003 0.000 0.157 38 S C 1.513 176.173 174.600 0.100 0.000 0.963 38 S CA 0.644 58.877 58.200 0.055 0.000 1.235 38 S CB -0.642 62.527 63.200 -0.052 0.000 1.848 38 S HN 1.326 nan 8.310 nan 0.000 0.751 39 C N 2.022 121.332 119.300 0.017 0.000 2.450 39 C HA 0.510 4.972 4.460 0.003 0.000 0.279 39 C C 1.532 176.514 174.990 -0.014 0.000 1.335 39 C CA 1.102 60.117 59.018 -0.006 0.000 1.749 39 C CB -1.298 26.416 27.740 -0.044 0.000 1.963 39 C HN 0.835 nan 8.230 nan 0.000 0.501 40 R N -0.357 120.124 120.500 -0.032 0.000 3.878 40 R HA -0.187 4.155 4.340 0.003 0.000 0.330 40 R C 0.594 176.813 176.300 -0.136 0.000 1.186 40 R CA 0.984 57.021 56.100 -0.106 0.000 0.885 40 R CB -1.695 28.534 30.300 -0.119 0.000 1.377 40 R HN 0.878 nan 8.270 nan 0.000 0.523 41 A N -1.273 121.482 122.820 -0.109 0.000 2.551 41 A HA 0.567 4.889 4.320 0.003 0.000 0.252 41 A C 1.404 178.931 177.584 -0.096 0.000 1.199 41 A CA 0.734 52.712 52.037 -0.099 0.000 0.972 41 A CB 0.645 19.616 19.000 -0.048 0.000 1.153 41 A HN 1.091 nan 8.150 nan 0.000 0.559 42 G N -1.138 107.602 108.800 -0.100 0.000 2.137 42 G HA2 0.017 3.979 3.960 0.003 0.000 0.237 42 G HA3 0.017 3.979 3.960 0.003 0.000 0.237 42 G C 0.836 175.747 174.900 0.019 0.000 1.002 42 G CA 0.603 45.669 45.100 -0.057 0.000 0.702 42 G HN 1.550 nan 8.290 nan 0.000 0.515 43 A N -1.263 121.552 122.820 -0.008 0.000 2.348 43 A HA 0.630 4.952 4.320 0.003 0.000 0.224 43 A C 1.593 179.109 177.584 -0.113 0.000 1.227 43 A CA 1.729 53.789 52.037 0.039 0.000 0.885 43 A CB -0.326 18.684 19.000 0.018 0.000 0.933 43 A HN 1.954 nan 8.150 nan 0.000 0.506 44 C N -3.001 116.101 119.300 -0.329 0.000 3.327 44 C HA 0.822 5.284 4.460 0.003 0.000 0.366 44 C C 1.307 175.810 174.990 -0.813 0.000 2.438 44 C CA 0.419 58.912 59.018 -0.874 0.000 1.438 44 C CB 1.096 28.556 27.740 -0.467 0.000 2.876 44 C HN 0.490 nan 8.230 nan 0.000 0.483 45 S N -1.362 113.960 115.700 -0.629 0.000 2.666 45 S HA 0.112 4.584 4.470 0.003 0.000 0.239 45 S C 0.984 175.521 174.600 -0.104 0.000 1.031 45 S CA 0.702 58.777 58.200 -0.208 0.000 1.015 45 S CB -0.547 62.654 63.200 0.001 0.000 0.981 45 S HN 0.852 nan 8.310 nan 0.000 0.547 46 T N 2.598 117.073 114.554 -0.132 0.000 2.737 46 T HA -0.171 4.180 4.350 0.003 0.000 0.269 46 T C 1.954 176.606 174.700 -0.080 0.000 1.040 46 T CA 1.873 63.916 62.100 -0.094 0.000 1.142 46 T CB -0.874 67.932 68.868 -0.104 0.000 0.861 46 T HN 0.886 nan 8.240 nan 0.000 0.456 47 C N 1.607 120.872 119.300 -0.058 0.000 2.697 47 C HA 0.778 5.239 4.460 0.003 0.000 0.267 47 C C 1.358 176.334 174.990 -0.025 0.000 1.278 47 C CA -1.474 57.519 59.018 -0.042 0.000 1.708 47 C CB -1.821 25.907 27.740 -0.020 0.000 1.860 47 C HN 0.495 nan 8.230 nan 0.000 0.589 48 A N 1.096 123.911 122.820 -0.008 0.000 2.603 48 A HA 0.459 4.781 4.320 0.003 0.000 0.235 48 A C 0.798 178.422 177.584 0.067 0.000 1.035 48 A CA 1.300 53.364 52.037 0.046 0.000 0.755 48 A CB -0.516 18.513 19.000 0.047 0.000 0.954 48 A HN 1.240 nan 8.150 nan 0.000 0.511 49 G N 0.353 109.208 108.800 0.092 0.000 2.975 49 G HA2 0.625 4.587 3.960 0.003 0.000 0.291 49 G HA3 0.625 4.587 3.960 0.003 0.000 0.291 49 G C -0.969 173.938 174.900 0.011 0.000 1.334 49 G CA -0.480 44.655 45.100 0.059 0.000 0.843 49 G HN 0.866 nan 8.290 nan 0.000 0.548 50 K N 0.102 120.456 120.400 -0.077 0.000 2.588 50 K HA 0.407 4.728 4.320 0.003 0.000 0.250 50 K C -0.952 175.563 176.600 -0.143 0.000 0.972 50 K CA -0.632 55.519 56.287 -0.226 0.000 0.821 50 K CB 1.284 33.558 32.500 -0.376 0.000 1.249 50 K HN 0.461 nan 8.250 nan 0.000 0.442 51 I N 3.699 124.191 120.570 -0.130 0.000 2.347 51 I HA 0.122 4.294 4.170 0.003 0.000 0.294 51 I C 0.803 176.866 176.117 -0.090 0.000 1.090 51 I CA -0.443 60.807 61.300 -0.083 0.000 1.314 51 I CB 1.205 39.169 38.000 -0.060 0.000 1.423 51 I HN 0.610 nan 8.210 nan 0.000 0.503 52 T N 4.317 118.828 114.554 -0.071 0.000 2.937 52 T HA 0.200 4.552 4.350 0.003 0.000 0.260 52 T C 0.740 175.413 174.700 -0.046 0.000 1.051 52 T CA 0.828 62.891 62.100 -0.062 0.000 1.141 52 T CB 0.192 69.031 68.868 -0.049 0.000 0.879 52 T HN 0.761 nan 8.240 nan 0.000 0.459 53 A N -0.340 122.456 122.820 -0.039 0.000 2.515 53 A HA 0.733 5.055 4.320 0.003 0.000 0.298 53 A C 0.286 177.848 177.584 -0.037 0.000 1.059 53 A CA -0.105 51.912 52.037 -0.033 0.000 0.698 53 A CB 1.031 20.017 19.000 -0.024 0.000 1.289 53 A HN 0.744 nan 8.150 nan 0.000 0.404 54 G N 0.171 108.946 108.800 -0.042 0.000 2.627 54 G HA2 0.449 4.411 3.960 0.003 0.000 0.214 54 G HA3 0.449 4.411 3.960 0.003 0.000 0.214 54 G C -0.034 174.829 174.900 -0.062 0.000 1.331 54 G CA 0.289 45.354 45.100 -0.058 0.000 0.891 54 G HN 2.659 nan 8.290 nan 0.000 0.539 55 S N -1.810 113.840 115.700 -0.084 0.000 2.579 55 S HA 0.953 5.425 4.470 0.003 0.000 0.272 55 S C -0.423 174.138 174.600 -0.065 0.000 1.141 55 S CA 0.370 58.530 58.200 -0.066 0.000 0.843 55 S CB 1.915 65.075 63.200 -0.066 0.000 1.122 55 S HN 2.463 nan 8.310 nan 0.000 0.468 56 V N -1.397 118.504 119.914 -0.022 0.000 3.114 56 V HA 0.831 4.953 4.120 0.003 0.000 0.308 56 V C -1.724 174.401 176.094 0.053 0.000 1.168 56 V CA -0.833 61.478 62.300 0.018 0.000 1.015 56 V CB 1.850 33.691 31.823 0.030 0.000 1.050 56 V HN 1.021 nan 8.190 nan 0.000 0.433 57 D N 2.550 123.021 120.400 0.118 0.000 2.427 57 D HA 0.420 5.062 4.640 0.003 0.000 0.226 57 D C 0.256 176.652 176.300 0.161 0.000 1.076 57 D CA -0.126 53.964 54.000 0.150 0.000 0.849 57 D CB 1.525 42.452 40.800 0.211 0.000 1.052 57 D HN 0.831 nan 8.370 nan 0.000 0.515 58 Q N 1.994 121.850 119.800 0.094 0.000 2.155 58 Q HA 0.155 4.497 4.340 0.003 0.000 0.273 58 Q C 0.537 176.571 176.000 0.057 0.000 0.857 58 Q CA -0.415 55.419 55.803 0.052 0.000 1.116 58 Q CB 0.311 29.060 28.738 0.018 0.000 1.209 58 Q HN 0.305 nan 8.270 nan 0.000 0.460 59 S N 0.254 116.009 115.700 0.092 0.000 2.420 59 S HA -0.211 4.260 4.470 0.003 0.000 0.237 59 S C 1.045 175.687 174.600 0.070 0.000 1.023 59 S CA 1.473 59.721 58.200 0.079 0.000 0.991 59 S CB -0.260 62.997 63.200 0.095 0.000 0.792 59 S HN 0.419 nan 8.310 nan 0.000 0.488 60 D N 1.699 122.144 120.400 0.076 0.000 2.348 60 D HA 0.013 4.655 4.640 0.003 0.000 0.216 60 D C 0.990 177.298 176.300 0.012 0.000 0.970 60 D CA 0.544 54.577 54.000 0.054 0.000 0.889 60 D CB -0.231 40.610 40.800 0.069 0.000 0.912 60 D HN 0.833 nan 8.370 nan 0.000 0.524 61 Q N 0.503 120.306 119.800 0.006 0.000 2.368 61 Q HA 0.272 4.614 4.340 0.003 0.000 0.237 61 Q C 0.732 176.755 176.000 0.038 0.000 0.987 61 Q CA -0.077 55.732 55.803 0.011 0.000 0.896 61 Q CB 1.161 29.908 28.738 0.015 0.000 1.241 61 Q HN -0.089 nan 8.270 nan 0.000 0.485 62 S N -0.064 115.677 115.700 0.067 0.000 2.661 62 S HA 0.103 4.574 4.470 0.003 0.000 0.275 62 S C 0.721 175.381 174.600 0.101 0.000 1.075 62 S CA -0.255 57.986 58.200 0.068 0.000 1.251 62 S CB -0.440 62.796 63.200 0.061 0.000 1.167 62 S HN 0.550 nan 8.310 nan 0.000 0.648 63 F N 3.327 123.272 119.950 -0.008 0.000 2.074 63 F HA 0.444 4.971 4.527 0.001 0.000 0.293 63 F C 0.585 176.384 175.800 -0.002 0.000 1.116 63 F CA 0.324 58.323 58.000 -0.001 0.000 1.212 63 F CB -0.367 38.633 39.000 -0.000 0.000 0.998 63 F HN 0.089 nan 8.300 nan 0.000 0.471 64 L N 1.905 123.098 121.223 -0.052 0.000 2.485 64 L HA 0.071 4.413 4.340 0.003 0.000 0.275 64 L C -0.214 176.569 176.870 -0.146 0.000 1.207 64 L CA -0.274 54.477 54.840 -0.148 0.000 0.855 64 L CB -0.040 42.019 42.059 -0.001 0.000 1.114 64 L HN 0.305 nan 8.230 nan 0.000 0.485 65 D N 0.026 120.325 120.400 -0.169 0.000 2.387 65 D HA 0.132 4.774 4.640 0.003 0.000 0.255 65 D C 0.429 176.693 176.300 -0.060 0.000 1.081 65 D CA -0.673 53.260 54.000 -0.112 0.000 0.994 65 D CB 0.753 41.478 40.800 -0.126 0.000 1.127 65 D HN 0.365 nan 8.370 nan 0.000 0.513 66 D N 0.105 120.481 120.400 -0.039 0.000 2.177 66 D HA -0.216 4.426 4.640 0.003 0.000 0.189 66 D C 1.216 177.510 176.300 -0.009 0.000 1.002 66 D CA 1.645 55.635 54.000 -0.017 0.000 0.845 66 D CB -0.361 40.431 40.800 -0.014 0.000 0.960 66 D HN 0.512 nan 8.370 nan 0.000 0.447 67 D N 0.467 120.857 120.400 -0.017 0.000 2.157 67 D HA -0.181 4.461 4.640 0.003 0.000 0.191 67 D C 2.270 178.578 176.300 0.013 0.000 1.004 67 D CA 1.255 55.252 54.000 -0.005 0.000 0.854 67 D CB -0.259 40.529 40.800 -0.019 0.000 0.936 67 D HN 0.388 nan 8.370 nan 0.000 0.446 68 Q N -0.578 119.213 119.800 -0.016 0.000 2.167 68 Q HA -0.063 4.278 4.340 0.003 0.000 0.202 68 Q C 2.087 178.161 176.000 0.124 0.000 0.970 68 Q CA 0.513 56.322 55.803 0.009 0.000 0.855 68 Q CB 0.165 28.822 28.738 -0.135 0.000 0.911 68 Q HN 0.333 nan 8.270 nan 0.000 0.438 69 I N 0.894 121.499 120.570 0.058 0.000 2.315 69 I HA -0.200 3.972 4.170 0.003 0.000 0.248 69 I C 2.246 178.397 176.117 0.057 0.000 1.117 69 I CA 1.311 62.647 61.300 0.061 0.000 1.404 69 I CB -0.750 37.266 38.000 0.028 0.000 1.071 69 I HN 0.241 nan 8.210 nan 0.000 0.419 70 E N 1.484 121.712 120.200 0.047 0.000 2.208 70 E HA -0.088 4.264 4.350 0.003 0.000 0.193 70 E C 2.151 178.776 176.600 0.041 0.000 0.988 70 E CA 1.306 57.726 56.400 0.033 0.000 0.828 70 E CB -0.081 29.633 29.700 0.023 0.000 0.763 70 E HN 0.359 nan 8.360 nan 0.000 0.478 71 A N -0.423 122.452 122.820 0.092 0.000 1.969 71 A HA 0.171 4.493 4.320 0.003 0.000 0.218 71 A C 1.931 179.497 177.584 -0.029 0.000 1.169 71 A CA 1.557 53.657 52.037 0.104 0.000 0.635 71 A CB -0.531 18.660 19.000 0.319 0.000 0.810 71 A HN 0.579 nan 8.150 nan 0.000 0.445 72 G N -3.671 105.113 108.800 -0.027 0.000 2.198 72 G HA2 -0.125 3.837 3.960 0.003 0.000 0.156 72 G HA3 -0.125 3.837 3.960 0.003 0.000 0.156 72 G C -0.140 174.626 174.900 -0.222 0.000 1.012 72 G CA -0.142 44.870 45.100 -0.146 0.000 0.692 72 G HN 0.335 nan 8.290 nan 0.000 0.492 73 Y N 0.449 120.734 120.300 -0.024 0.000 2.304 73 Y HA 0.539 5.091 4.550 0.003 0.000 0.327 73 Y C 0.918 176.808 175.900 -0.017 0.000 1.209 73 Y CA -0.053 58.032 58.100 -0.025 0.000 1.299 73 Y CB 1.608 40.042 38.460 -0.043 0.000 1.249 73 Y HN 0.539 nan 8.280 nan 0.000 0.519 74 V N 0.601 120.587 119.914 0.120 0.000 3.114 74 V HA 0.551 4.673 4.120 0.003 0.000 0.308 74 V C -1.188 174.936 176.094 0.051 0.000 1.168 74 V CA -1.471 60.869 62.300 0.065 0.000 1.015 74 V CB 2.160 33.998 31.823 0.025 0.000 1.050 74 V HN 0.601 nan 8.190 nan 0.000 0.433 75 L N 2.760 123.994 121.223 0.017 0.000 2.287 75 L HA 0.342 4.684 4.340 0.003 0.000 0.280 75 L C 1.819 178.647 176.870 -0.070 0.000 1.055 75 L CA 0.035 54.864 54.840 -0.019 0.000 0.863 75 L CB 1.281 43.324 42.059 -0.027 0.000 1.245 75 L HN 1.050 nan 8.230 nan 0.000 0.432 76 T N -3.047 111.478 114.554 -0.048 0.000 2.869 76 T HA -0.236 4.116 4.350 0.003 0.000 0.270 76 T C 1.744 176.368 174.700 -0.127 0.000 1.082 76 T CA 1.386 63.454 62.100 -0.054 0.000 1.123 76 T CB -0.584 68.276 68.868 -0.014 0.000 0.856 76 T HN 0.834 nan 8.240 nan 0.000 0.499 77 C N 1.394 120.581 119.300 -0.189 0.000 2.456 77 C HA 0.388 4.850 4.460 0.003 0.000 0.279 77 C C 2.011 176.546 174.990 -0.759 0.000 1.427 77 C CA -0.022 58.804 59.018 -0.320 0.000 1.778 77 C CB -1.527 26.066 27.740 -0.245 0.000 1.842 77 C HN 0.596 nan 8.230 nan 0.000 0.531 78 V N -2.374 117.106 119.914 -0.722 0.000 3.199 78 V HA 0.667 4.789 4.120 0.003 0.000 0.331 78 V C 0.558 176.349 176.094 -0.506 0.000 1.446 78 V CA 0.243 61.867 62.300 -1.127 0.000 1.120 78 V CB -1.073 30.405 31.823 -0.576 0.000 1.051 78 V HN 0.546 nan 8.190 nan 0.000 0.495 79 A N 0.301 122.970 122.820 -0.251 0.000 2.290 79 A HA 0.800 5.122 4.320 0.003 0.000 0.310 79 A C -1.014 176.595 177.584 0.042 0.000 1.202 79 A CA -0.420 51.584 52.037 -0.054 0.000 0.837 79 A CB 0.377 19.369 19.000 -0.014 0.000 1.139 79 A HN 0.511 nan 8.150 nan 0.000 0.509 80 Y N 3.221 123.641 120.300 0.199 0.000 2.341 80 Y HA 0.394 4.946 4.550 0.003 0.000 0.337 80 Y C -1.850 174.102 175.900 0.087 0.000 1.014 80 Y CA -2.382 55.805 58.100 0.144 0.000 1.111 80 Y CB 2.084 40.603 38.460 0.098 0.000 1.194 80 Y HN 0.517 nan 8.280 nan 0.000 0.462 81 P HA 0.029 nan 4.420 nan 0.000 0.276 81 P C -0.115 177.193 177.300 0.013 0.000 1.253 81 P CA -0.032 63.143 63.100 0.125 0.000 0.766 81 P CB 1.356 33.177 31.700 0.202 0.000 0.845 82 T N 0.633 115.091 114.554 -0.161 0.000 3.107 82 T HA 0.127 4.479 4.350 0.003 0.000 0.249 82 T C 0.809 175.083 174.700 -0.710 0.000 1.096 82 T CA 0.425 62.377 62.100 -0.246 0.000 1.012 82 T CB -0.136 68.668 68.868 -0.107 0.000 0.977 82 T HN 0.753 nan 8.240 nan 0.000 0.527 83 S N -0.157 114.880 115.700 -1.105 0.000 2.690 83 S HA 0.225 4.697 4.470 0.003 0.000 0.264 83 S C -2.378 171.867 174.600 -0.592 0.000 1.040 83 S CA -1.170 56.300 58.200 -1.215 0.000 0.869 83 S CB 0.377 63.303 63.200 -0.456 0.000 1.132 83 S HN -0.078 nan 8.310 nan 0.000 0.474 84 D N 1.182 121.464 120.400 -0.197 0.000 2.493 84 D HA 0.488 5.129 4.640 0.003 0.000 0.240 84 D C 0.438 176.707 176.300 -0.052 0.000 1.142 84 D CA 0.630 54.626 54.000 -0.007 0.000 0.872 84 D CB 0.185 41.017 40.800 0.053 0.000 1.173 84 D HN 0.994 nan 8.370 nan 0.000 0.467 85 C N -0.261 119.028 119.300 -0.018 0.000 3.288 85 C HA 0.796 5.257 4.460 0.003 0.000 0.318 85 C C -0.513 174.475 174.990 -0.004 0.000 1.356 85 C CA -0.802 58.201 59.018 -0.024 0.000 1.359 85 C CB 1.547 29.263 27.740 -0.040 0.000 1.688 85 C HN 0.455 nan 8.230 nan 0.000 0.467 86 T N 1.996 116.543 114.554 -0.012 0.000 2.809 86 T HA 0.663 5.015 4.350 0.003 0.000 0.284 86 T C -0.658 174.033 174.700 -0.014 0.000 0.992 86 T CA -0.009 62.087 62.100 -0.007 0.000 0.957 86 T CB 0.614 69.476 68.868 -0.010 0.000 0.942 86 T HN 0.631 nan 8.240 nan 0.000 0.439 87 I N 2.478 123.046 120.570 -0.003 0.000 2.509 87 I HA 0.366 4.538 4.170 0.003 0.000 0.293 87 I C 0.031 176.150 176.117 0.004 0.000 1.020 87 I CA -0.889 60.407 61.300 -0.006 0.000 1.088 87 I CB 2.382 40.386 38.000 0.007 0.000 1.267 87 I HN 0.489 nan 8.210 nan 0.000 0.430 88 E N 4.166 124.362 120.200 -0.007 0.000 2.174 88 E HA 0.312 4.664 4.350 0.003 0.000 0.282 88 E C -0.322 176.309 176.600 0.051 0.000 0.992 88 E CA -0.503 55.905 56.400 0.012 0.000 0.803 88 E CB 1.625 31.318 29.700 -0.011 0.000 1.090 88 E HN 0.642 nan 8.360 nan 0.000 0.396 89 T N -0.119 114.499 114.554 0.107 0.000 2.862 89 T HA 0.191 4.543 4.350 0.003 0.000 0.276 89 T C 0.030 174.915 174.700 0.309 0.000 0.974 89 T CA -0.667 61.557 62.100 0.207 0.000 0.966 89 T CB 0.393 69.461 68.868 0.332 0.000 1.072 89 T HN 0.667 nan 8.240 nan 0.000 0.538 90 H N -0.724 118.362 119.070 0.026 0.000 2.672 90 H HA -0.063 4.495 4.556 0.004 0.000 0.325 90 H C 0.232 175.582 175.328 0.036 0.000 1.158 90 H CA 0.559 56.623 56.048 0.026 0.000 1.134 90 H CB -1.425 28.349 29.762 0.019 0.000 1.553 90 H HN 0.446 nan 8.280 nan 0.000 0.419 91 K N 0.379 120.856 120.400 0.128 0.000 2.413 91 K HA 0.063 4.384 4.320 0.003 0.000 0.204 91 K C 1.724 178.394 176.600 0.117 0.000 1.041 91 K CA 0.426 56.794 56.287 0.134 0.000 1.082 91 K CB 0.650 33.236 32.500 0.144 0.000 0.871 91 K HN 0.642 nan 8.250 nan 0.000 0.535 92 E N 1.991 122.228 120.200 0.062 0.000 2.097 92 E HA -0.240 4.111 4.350 0.003 0.000 0.196 92 E C 0.956 177.562 176.600 0.010 0.000 1.000 92 E CA 1.766 58.172 56.400 0.010 0.000 0.804 92 E CB 0.227 29.944 29.700 0.028 0.000 0.740 92 E HN 0.330 nan 8.360 nan 0.000 0.454 93 E N 0.397 120.638 120.200 0.069 0.000 2.049 93 E HA -0.226 4.126 4.350 0.003 0.000 0.198 93 E C 1.799 178.438 176.600 0.065 0.000 1.007 93 E CA 1.566 58.020 56.400 0.090 0.000 0.809 93 E CB -0.180 29.570 29.700 0.084 0.000 0.749 93 E HN 0.367 nan 8.360 nan 0.000 0.450 94 D N 0.558 121.002 120.400 0.074 0.000 2.350 94 D HA -0.083 4.559 4.640 0.003 0.000 0.216 94 D C 1.721 178.005 176.300 -0.025 0.000 0.968 94 D CA 0.328 54.386 54.000 0.097 0.000 0.894 94 D CB -0.098 40.819 40.800 0.196 0.000 0.909 94 D HN 0.116 nan 8.370 nan 0.000 0.520 95 L N -0.488 120.582 121.223 -0.254 0.000 1.961 95 L HA -0.150 4.192 4.340 0.003 0.000 0.210 95 L C 0.613 177.107 176.870 -0.626 0.000 1.072 95 L CA 1.341 55.718 54.840 -0.771 0.000 0.749 95 L CB -0.098 41.390 42.059 -0.953 0.000 0.889 95 L HN 0.030 nan 8.230 nan 0.000 0.432 96 Y N 0.000 120.229 120.300 -0.119 0.000 2.660 96 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 96 Y CA 0.000 58.053 58.100 -0.078 0.000 1.940 96 Y CB 0.000 38.439 38.460 -0.035 0.000 1.050 96 Y HN 0.000 nan 8.280 nan 0.000 0.758