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 3eus_1_A DATA FIRST_RESID -1 DATA SEQUENCE QAMTKTLRTP EHVYLCQRLR QARLDAGLTQ ADLAERLDKP QSFVAKVETR DATA SEQUENCE ERRLDVIEFA KWMAACEGLD VVSEIVATIA EGRAQ 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 175.988 176.000 -0.021 0.000 1.003 -1 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 -1 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 0 A N 0.813 123.623 122.820 -0.016 0.000 1.927 0 A HA -0.289 4.028 4.320 -0.004 0.000 0.220 0 A C 1.882 179.449 177.584 -0.028 0.000 1.185 0 A CA 2.105 54.131 52.037 -0.019 0.000 0.639 0 A CB -0.401 18.592 19.000 -0.013 0.000 0.820 0 A HN 0.475 nan 8.150 nan 0.000 0.451 1 M N 0.168 119.750 119.600 -0.030 0.000 2.149 1 M HA -0.113 4.364 4.480 -0.004 0.000 0.261 1 M C 2.126 178.384 176.300 -0.069 0.000 1.064 1 M CA 2.579 57.853 55.300 -0.044 0.000 1.102 1 M CB -0.952 31.627 32.600 -0.036 0.000 1.369 1 M HN 0.534 nan 8.290 nan 0.000 0.408 2 T N -1.064 113.452 114.554 -0.064 0.000 3.007 2 T HA -0.109 4.238 4.350 -0.004 0.000 0.270 2 T C 1.600 176.244 174.700 -0.094 0.000 1.107 2 T CA 1.428 63.478 62.100 -0.084 0.000 1.118 2 T CB -0.390 68.441 68.868 -0.061 0.000 0.889 2 T HN 0.593 nan 8.240 nan 0.000 0.506 3 K N 0.337 120.694 120.400 -0.072 0.000 2.211 3 K HA -0.055 4.263 4.320 -0.004 0.000 0.204 3 K C 2.119 178.663 176.600 -0.093 0.000 1.047 3 K CA 1.661 57.908 56.287 -0.066 0.000 0.935 3 K CB -0.313 32.160 32.500 -0.044 0.000 0.728 3 K HN 0.318 nan 8.250 nan 0.000 0.452 4 T N 1.051 115.533 114.554 -0.119 0.000 3.113 4 T HA 0.095 4.443 4.350 -0.004 0.000 0.256 4 T C 0.962 175.446 174.700 -0.359 0.000 1.131 4 T CA 0.625 62.629 62.100 -0.161 0.000 1.074 4 T CB 0.125 68.921 68.868 -0.120 0.000 0.944 4 T HN 0.106 nan 8.240 nan 0.000 0.516 5 L N 0.767 121.751 121.223 -0.398 0.000 3.288 5 L HA 0.371 4.709 4.340 -0.004 0.000 0.293 5 L C 1.224 177.874 176.870 -0.367 0.000 1.294 5 L CA -0.193 54.231 54.840 -0.693 0.000 1.006 5 L CB 0.329 42.167 42.059 -0.368 0.000 1.407 5 L HN -0.020 nan 8.230 nan 0.000 0.592 6 R N -0.461 119.908 120.500 -0.219 0.000 2.362 6 R HA 0.133 4.471 4.340 -0.004 0.000 0.227 6 R C 0.840 177.165 176.300 0.042 0.000 0.905 6 R CA 0.052 56.120 56.100 -0.053 0.000 1.067 6 R CB 0.143 30.418 30.300 -0.043 0.000 1.078 6 R HN 0.282 nan 8.270 nan 0.000 0.516 7 T N -0.944 113.708 114.554 0.163 0.000 2.868 7 T HA 0.163 4.511 4.350 -0.004 0.000 0.292 7 T C -1.772 173.011 174.700 0.139 0.000 1.028 7 T CA -1.505 60.701 62.100 0.177 0.000 1.059 7 T CB 1.439 70.457 68.868 0.250 0.000 0.991 7 T HN -0.239 nan 8.240 nan 0.000 0.531 8 P HA -0.113 nan 4.420 nan 0.000 0.217 8 P C 1.197 178.525 177.300 0.047 0.000 1.151 8 P CA 1.189 64.315 63.100 0.044 0.000 0.849 8 P CB 0.044 31.746 31.700 0.003 0.000 0.787 9 E N -1.868 118.328 120.200 -0.007 0.000 2.072 9 E HA -0.180 4.168 4.350 -0.004 0.000 0.191 9 E C 1.946 178.495 176.600 -0.085 0.000 0.985 9 E CA 1.148 57.505 56.400 -0.070 0.000 0.801 9 E CB -0.849 28.737 29.700 -0.190 0.000 0.750 9 E HN 0.480 nan 8.360 nan 0.000 0.452 10 H N -0.663 118.407 119.070 -0.001 0.000 2.357 10 H HA -0.050 4.504 4.556 -0.004 0.000 0.301 10 H C 2.012 177.325 175.328 -0.024 0.000 1.082 10 H CA 1.322 57.351 56.048 -0.032 0.000 1.342 10 H CB -0.129 29.608 29.762 -0.042 0.000 1.389 10 H HN -0.039 nan 8.280 nan 0.000 0.511 11 V N 0.384 120.384 119.914 0.142 0.000 2.295 11 V HA -0.307 3.811 4.120 -0.004 0.000 0.246 11 V C 2.043 178.181 176.094 0.072 0.000 1.049 11 V CA 2.019 64.368 62.300 0.083 0.000 1.024 11 V CB -0.610 31.259 31.823 0.077 0.000 0.648 11 V HN 0.464 nan 8.190 nan 0.000 0.447 12 Y N 0.510 120.796 120.300 -0.023 0.000 2.145 12 Y HA -0.252 4.296 4.550 -0.003 0.000 0.286 12 Y C 2.227 178.098 175.900 -0.048 0.000 1.145 12 Y CA 1.994 60.074 58.100 -0.034 0.000 1.148 12 Y CB -0.351 38.082 38.460 -0.045 0.000 0.981 12 Y HN 0.228 nan 8.280 nan 0.000 0.507 13 L N -0.059 121.089 121.223 -0.124 0.000 2.042 13 L HA -0.220 4.118 4.340 -0.004 0.000 0.210 13 L C 2.298 179.021 176.870 -0.245 0.000 1.076 13 L CA 1.981 56.679 54.840 -0.237 0.000 0.749 13 L CB -1.380 40.567 42.059 -0.186 0.000 0.893 13 L HN 0.452 nan 8.230 nan 0.000 0.432 14 C N -0.782 118.421 119.300 -0.161 0.000 2.440 14 C HA -0.123 4.335 4.460 -0.004 0.000 0.278 14 C C 2.758 177.672 174.990 -0.127 0.000 1.295 14 C CA 0.883 59.814 59.018 -0.146 0.000 1.738 14 C CB -0.695 26.995 27.740 -0.083 0.000 1.987 14 C HN 0.728 nan 8.230 nan 0.000 0.492 15 Q N 1.234 120.953 119.800 -0.134 0.000 2.061 15 Q HA -0.159 4.179 4.340 -0.004 0.000 0.204 15 Q C 2.319 178.232 176.000 -0.146 0.000 0.984 15 Q CA 1.869 57.602 55.803 -0.116 0.000 0.846 15 Q CB -0.330 28.345 28.738 -0.104 0.000 0.902 15 Q HN 0.423 nan 8.270 nan 0.000 0.421 16 R N -0.018 120.315 120.500 -0.279 0.000 2.092 16 R HA -0.017 4.320 4.340 -0.004 0.000 0.231 16 R C 2.397 178.659 176.300 -0.063 0.000 1.119 16 R CA 1.071 57.044 56.100 -0.212 0.000 0.970 16 R CB -0.943 29.159 30.300 -0.329 0.000 0.864 16 R HN 0.386 nan 8.270 nan 0.000 0.440 17 L N 0.153 121.319 121.223 -0.095 0.000 2.017 17 L HA -0.123 4.215 4.340 -0.004 0.000 0.208 17 L C 2.851 179.890 176.870 0.282 0.000 1.073 17 L CA 1.454 56.276 54.840 -0.031 0.000 0.745 17 L CB -0.412 41.361 42.059 -0.477 0.000 0.894 17 L HN 0.157 nan 8.230 nan 0.000 0.432 18 R N -0.232 120.356 120.500 0.147 0.000 2.075 18 R HA -0.216 4.121 4.340 -0.004 0.000 0.232 18 R C 2.352 178.725 176.300 0.121 0.000 1.126 18 R CA 1.494 57.696 56.100 0.171 0.000 0.963 18 R CB -0.078 30.274 30.300 0.086 0.000 0.858 18 R HN 0.186 nan 8.270 nan 0.000 0.435 19 Q N 0.287 120.127 119.800 0.067 0.000 2.119 19 Q HA 0.002 4.340 4.340 -0.004 0.000 0.201 19 Q C 1.832 177.870 176.000 0.064 0.000 0.972 19 Q CA 1.851 57.681 55.803 0.046 0.000 0.847 19 Q CB -0.251 28.494 28.738 0.013 0.000 0.903 19 Q HN 0.465 nan 8.270 nan 0.000 0.433 20 A N 0.471 123.350 122.820 0.099 0.000 1.908 20 A HA -0.255 4.063 4.320 -0.004 0.000 0.218 20 A C 2.121 179.759 177.584 0.090 0.000 1.181 20 A CA 1.862 53.965 52.037 0.109 0.000 0.627 20 A CB -0.618 18.483 19.000 0.169 0.000 0.818 20 A HN 0.395 nan 8.150 nan 0.000 0.445 21 R N -0.400 120.173 120.500 0.122 0.000 2.066 21 R HA -0.041 4.296 4.340 -0.004 0.000 0.232 21 R C 2.034 178.340 176.300 0.010 0.000 1.131 21 R CA 1.589 57.704 56.100 0.025 0.000 0.955 21 R CB -0.418 29.892 30.300 0.016 0.000 0.851 21 R HN 0.501 nan 8.270 nan 0.000 0.432 22 L N 0.804 122.046 121.223 0.032 0.000 2.046 22 L HA -0.181 4.157 4.340 -0.004 0.000 0.208 22 L C 1.871 178.748 176.870 0.013 0.000 1.077 22 L CA 1.225 56.076 54.840 0.019 0.000 0.747 22 L CB -0.465 41.610 42.059 0.026 0.000 0.896 22 L HN 0.231 nan 8.230 nan 0.000 0.432 23 D N 0.265 120.677 120.400 0.020 0.000 2.218 23 D HA -0.136 4.502 4.640 -0.004 0.000 0.204 23 D C 2.002 178.305 176.300 0.005 0.000 0.976 23 D CA 1.346 55.354 54.000 0.014 0.000 0.853 23 D CB 0.060 40.872 40.800 0.020 0.000 0.939 23 D HN 0.323 nan 8.370 nan 0.000 0.481 24 A N -0.402 122.418 122.820 -0.001 0.000 2.251 24 A HA 0.425 4.743 4.320 -0.004 0.000 0.209 24 A C 1.648 179.221 177.584 -0.019 0.000 1.187 24 A CA 0.859 52.888 52.037 -0.014 0.000 0.823 24 A CB -0.130 18.854 19.000 -0.028 0.000 0.846 24 A HN 0.210 nan 8.150 nan 0.000 0.486 25 G N -0.807 107.984 108.800 -0.015 0.000 2.182 25 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.248 25 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.248 25 G C -0.170 174.716 174.900 -0.025 0.000 1.042 25 G CA 0.357 45.448 45.100 -0.016 0.000 0.775 25 G HN 0.463 nan 8.290 nan 0.000 0.501 26 L N 0.978 122.180 121.223 -0.034 0.000 2.334 26 L HA 0.666 5.004 4.340 -0.004 0.000 0.276 26 L C 1.254 178.098 176.870 -0.045 0.000 1.014 26 L CA -0.579 54.231 54.840 -0.051 0.000 0.815 26 L CB 1.840 43.848 42.059 -0.085 0.000 1.268 26 L HN 0.359 nan 8.230 nan 0.000 0.428 27 T N -1.728 112.801 114.554 -0.042 0.000 2.788 27 T HA 0.145 4.493 4.350 -0.004 0.000 0.287 27 T C 0.828 175.498 174.700 -0.050 0.000 1.007 27 T CA -0.505 61.575 62.100 -0.033 0.000 1.005 27 T CB 1.030 69.883 68.868 -0.024 0.000 1.012 27 T HN 0.640 nan 8.240 nan 0.000 0.530 28 Q N 0.460 120.240 119.800 -0.034 0.000 2.112 28 Q HA -0.149 4.189 4.340 -0.004 0.000 0.206 28 Q C 2.689 178.660 176.000 -0.049 0.000 0.987 28 Q CA 1.650 57.428 55.803 -0.043 0.000 0.858 28 Q CB -0.658 28.078 28.738 -0.004 0.000 0.905 28 Q HN 0.899 nan 8.270 nan 0.000 0.420 29 A N 1.496 124.298 122.820 -0.030 0.000 1.908 29 A HA -0.246 4.072 4.320 -0.004 0.000 0.218 29 A C 1.672 179.230 177.584 -0.045 0.000 1.181 29 A CA 1.867 53.888 52.037 -0.026 0.000 0.627 29 A CB -0.495 18.495 19.000 -0.016 0.000 0.818 29 A HN 0.257 nan 8.150 nan 0.000 0.445 30 D N -0.524 119.843 120.400 -0.055 0.000 2.117 30 D HA -0.129 4.508 4.640 -0.004 0.000 0.197 30 D C 1.863 178.105 176.300 -0.096 0.000 0.987 30 D CA 1.396 55.357 54.000 -0.065 0.000 0.829 30 D CB -0.396 40.368 40.800 -0.061 0.000 0.961 30 D HN 0.354 nan 8.370 nan 0.000 0.460 31 L N 0.952 122.092 121.223 -0.138 0.000 2.027 31 L HA 0.002 4.340 4.340 -0.004 0.000 0.206 31 L C 2.123 178.880 176.870 -0.188 0.000 1.074 31 L CA 1.729 56.434 54.840 -0.224 0.000 0.745 31 L CB -0.890 40.938 42.059 -0.384 0.000 0.898 31 L HN -0.039 nan 8.230 nan 0.000 0.433 32 A N -0.900 121.847 122.820 -0.121 0.000 1.940 32 A HA -0.187 4.131 4.320 -0.004 0.000 0.219 32 A C 2.182 179.731 177.584 -0.058 0.000 1.176 32 A CA 1.654 53.664 52.037 -0.045 0.000 0.631 32 A CB -0.582 18.430 19.000 0.021 0.000 0.814 32 A HN 0.539 nan 8.150 nan 0.000 0.446 33 E N -0.053 120.111 120.200 -0.059 0.000 2.077 33 E HA -0.170 4.178 4.350 -0.004 0.000 0.193 33 E C 2.209 178.772 176.600 -0.062 0.000 0.989 33 E CA 1.058 57.426 56.400 -0.052 0.000 0.800 33 E CB -0.291 29.382 29.700 -0.045 0.000 0.746 33 E HN 0.623 nan 8.360 nan 0.000 0.452 34 R N 0.106 120.560 120.500 -0.077 0.000 2.148 34 R HA -0.002 4.336 4.340 -0.004 0.000 0.227 34 R C 2.133 178.387 176.300 -0.077 0.000 1.103 34 R CA 0.600 56.654 56.100 -0.077 0.000 0.983 34 R CB -0.088 30.157 30.300 -0.092 0.000 0.874 34 R HN 0.141 nan 8.270 nan 0.000 0.451 35 L N 0.210 121.380 121.223 -0.088 0.000 2.607 35 L HA 0.093 4.431 4.340 -0.004 0.000 0.228 35 L C -0.074 176.731 176.870 -0.108 0.000 1.123 35 L CA -0.148 54.639 54.840 -0.087 0.000 0.890 35 L CB -0.023 41.990 42.059 -0.077 0.000 1.103 35 L HN 0.128 nan 8.230 nan 0.000 0.468 36 D N 1.119 121.466 120.400 -0.088 0.000 2.708 36 D HA -0.173 4.465 4.640 -0.004 0.000 0.236 36 D C -0.064 176.168 176.300 -0.114 0.000 1.146 36 D CA 0.884 54.834 54.000 -0.084 0.000 0.662 36 D CB -0.164 40.593 40.800 -0.072 0.000 1.059 36 D HN 0.060 nan 8.370 nan 0.000 0.428 37 K N 0.149 120.479 120.400 -0.116 0.000 2.350 37 K HA 0.599 4.917 4.320 -0.004 0.000 0.241 37 K C -2.433 174.151 176.600 -0.026 0.000 0.994 37 K CA -1.639 54.571 56.287 -0.129 0.000 0.839 37 K CB 1.386 33.741 32.500 -0.243 0.000 1.244 37 K HN -0.016 nan 8.250 nan 0.000 0.443 38 P HA 0.113 nan 4.420 nan 0.000 0.277 38 P C 0.401 177.761 177.300 0.099 0.000 1.240 38 P CA -0.156 62.975 63.100 0.052 0.000 0.798 38 P CB 0.865 32.601 31.700 0.060 0.000 0.979 39 Q N 1.906 121.746 119.800 0.066 0.000 2.152 39 Q HA -0.209 4.129 4.340 -0.004 0.000 0.206 39 Q C 1.776 177.835 176.000 0.098 0.000 0.985 39 Q CA 2.584 58.427 55.803 0.066 0.000 0.863 39 Q CB -0.358 28.400 28.738 0.034 0.000 0.904 39 Q HN 0.576 nan 8.270 nan 0.000 0.422 40 S N -0.326 115.435 115.700 0.101 0.000 2.419 40 S HA -0.207 4.261 4.470 -0.004 0.000 0.235 40 S C 1.651 176.341 174.600 0.150 0.000 1.019 40 S CA 1.066 59.327 58.200 0.102 0.000 0.982 40 S CB -0.796 62.455 63.200 0.086 0.000 0.789 40 S HN 0.564 nan 8.310 nan 0.000 0.490 41 F N 2.646 122.632 119.950 0.060 0.000 2.102 41 F HA -0.063 4.462 4.527 -0.003 0.000 0.298 41 F C 2.214 178.117 175.800 0.171 0.000 1.105 41 F CA 1.607 59.668 58.000 0.101 0.000 1.239 41 F CB -0.614 38.442 39.000 0.093 0.000 0.991 41 F HN 0.087 nan 8.300 nan 0.000 0.474 42 V N 0.746 120.748 119.914 0.147 0.000 2.295 42 V HA -0.297 3.821 4.120 -0.004 0.000 0.246 42 V C 2.794 178.951 176.094 0.105 0.000 1.049 42 V CA 1.856 64.221 62.300 0.108 0.000 1.024 42 V CB -1.653 30.173 31.823 0.006 0.000 0.648 42 V HN 0.509 nan 8.190 nan 0.000 0.447 43 A N -0.249 122.609 122.820 0.064 0.000 1.883 43 A HA -0.273 4.045 4.320 -0.004 0.000 0.217 43 A C 2.301 179.893 177.584 0.014 0.000 1.186 43 A CA 2.222 54.285 52.037 0.045 0.000 0.624 43 A CB -0.470 18.552 19.000 0.037 0.000 0.822 43 A HN 0.555 nan 8.150 nan 0.000 0.444 44 K N -0.639 119.755 120.400 -0.011 0.000 2.057 44 K HA -0.034 4.284 4.320 -0.004 0.000 0.206 44 K C 1.894 178.438 176.600 -0.094 0.000 1.050 44 K CA 1.275 57.538 56.287 -0.041 0.000 0.935 44 K CB -0.343 32.142 32.500 -0.024 0.000 0.715 44 K HN 0.286 nan 8.250 nan 0.000 0.439 45 V N 2.031 121.837 119.914 -0.181 0.000 2.295 45 V HA -0.255 3.863 4.120 -0.004 0.000 0.246 45 V C 1.948 177.948 176.094 -0.156 0.000 1.049 45 V CA 1.826 63.980 62.300 -0.242 0.000 1.024 45 V CB -0.401 31.154 31.823 -0.446 0.000 0.648 45 V HN 0.346 nan 8.190 nan 0.000 0.447 46 E N 0.207 120.377 120.200 -0.050 0.000 2.153 46 E HA -0.170 4.178 4.350 -0.004 0.000 0.194 46 E C 1.899 178.484 176.600 -0.025 0.000 0.988 46 E CA 1.711 58.103 56.400 -0.014 0.000 0.811 46 E CB -0.189 29.562 29.700 0.086 0.000 0.746 46 E HN 0.786 nan 8.360 nan 0.000 0.466 47 T N -2.251 112.288 114.554 -0.025 0.000 3.186 47 T HA 0.269 4.617 4.350 -0.004 0.000 0.257 47 T C 0.356 175.034 174.700 -0.036 0.000 1.029 47 T CA -0.462 61.625 62.100 -0.022 0.000 0.916 47 T CB 0.074 68.936 68.868 -0.009 0.000 1.041 47 T HN 0.071 nan 8.240 nan 0.000 0.562 48 R N 0.313 120.780 120.500 -0.055 0.000 3.656 48 R HA -0.154 4.184 4.340 -0.004 0.000 0.297 48 R C 0.458 176.718 176.300 -0.066 0.000 1.166 48 R CA 1.083 57.143 56.100 -0.066 0.000 0.799 48 R CB -2.224 28.041 30.300 -0.059 0.000 1.285 48 R HN 0.553 nan 8.270 nan 0.000 0.477 49 E N 0.023 120.190 120.200 -0.056 0.000 2.460 49 E HA 0.111 4.459 4.350 -0.004 0.000 0.200 49 E C 0.464 177.041 176.600 -0.038 0.000 1.011 49 E CA 0.049 56.425 56.400 -0.041 0.000 0.912 49 E CB 0.502 30.187 29.700 -0.025 0.000 0.953 49 E HN 0.179 nan 8.360 nan 0.000 0.494 50 R N 0.815 121.280 120.500 -0.059 0.000 2.604 50 R HA 0.292 4.630 4.340 -0.004 0.000 0.281 50 R C -1.022 175.240 176.300 -0.064 0.000 1.020 50 R CA -0.659 55.414 56.100 -0.046 0.000 0.899 50 R CB 1.649 31.924 30.300 -0.042 0.000 1.205 50 R HN -0.097 nan 8.270 nan 0.000 0.450 51 R N 2.996 123.482 120.500 -0.023 0.000 2.582 51 R HA 0.236 4.574 4.340 -0.004 0.000 0.271 51 R C -1.042 175.260 176.300 0.005 0.000 1.078 51 R CA -0.343 55.750 56.100 -0.012 0.000 1.127 51 R CB 0.666 30.972 30.300 0.010 0.000 1.038 51 R HN 0.366 nan 8.270 nan 0.000 0.500 52 L N 3.879 125.096 121.223 -0.011 0.000 2.333 52 L HA 0.248 4.586 4.340 -0.004 0.000 0.280 52 L C -0.706 176.188 176.870 0.041 0.000 1.004 52 L CA -0.397 54.456 54.840 0.023 0.000 0.820 52 L CB 1.455 43.474 42.059 -0.067 0.000 1.247 52 L HN 0.736 nan 8.230 nan 0.000 0.416 53 D N 2.958 123.414 120.400 0.094 0.000 2.451 53 D HA 0.123 4.761 4.640 -0.004 0.000 0.259 53 D C 0.988 177.354 176.300 0.109 0.000 1.201 53 D CA -0.435 53.611 54.000 0.076 0.000 1.028 53 D CB 0.727 41.573 40.800 0.077 0.000 1.095 53 D HN 0.223 nan 8.370 nan 0.000 0.539 54 V N -0.034 119.936 119.914 0.093 0.000 2.407 54 V HA -0.183 3.935 4.120 -0.004 0.000 0.248 54 V C 2.083 178.306 176.094 0.215 0.000 1.055 54 V CA 1.122 63.514 62.300 0.154 0.000 1.049 54 V CB -0.636 31.248 31.823 0.102 0.000 0.662 54 V HN 0.493 nan 8.190 nan 0.000 0.455 55 I N 0.164 120.823 120.570 0.149 0.000 2.286 55 I HA -0.147 4.021 4.170 -0.004 0.000 0.245 55 I C 2.425 178.636 176.117 0.158 0.000 1.104 55 I CA 1.051 62.427 61.300 0.127 0.000 1.397 55 I CB -1.008 37.044 38.000 0.087 0.000 1.072 55 I HN 0.388 nan 8.210 nan 0.000 0.417 56 E N -0.287 120.030 120.200 0.195 0.000 2.077 56 E HA -0.257 4.091 4.350 -0.004 0.000 0.193 56 E C 2.151 178.950 176.600 0.331 0.000 0.989 56 E CA 1.257 57.819 56.400 0.270 0.000 0.800 56 E CB -0.345 29.557 29.700 0.337 0.000 0.746 56 E HN 0.412 nan 8.360 nan 0.000 0.452 57 F N 1.750 121.767 119.950 0.112 0.000 2.095 57 F HA -0.208 4.317 4.527 -0.003 0.000 0.298 57 F C 2.218 178.090 175.800 0.120 0.000 1.104 57 F CA 1.518 59.554 58.000 0.060 0.000 1.232 57 F CB -0.538 38.450 39.000 -0.020 0.000 0.987 57 F HN -0.044 nan 8.300 nan 0.000 0.475 58 A N 0.476 123.301 122.820 0.008 0.000 1.892 58 A HA -0.269 4.049 4.320 -0.004 0.000 0.218 58 A C 2.273 179.830 177.584 -0.046 0.000 1.188 58 A CA 2.281 54.257 52.037 -0.101 0.000 0.631 58 A CB -0.833 18.184 19.000 0.028 0.000 0.822 58 A HN 0.518 nan 8.150 nan 0.000 0.447 59 K N -1.595 118.842 120.400 0.062 0.000 2.057 59 K HA -0.156 4.162 4.320 -0.004 0.000 0.206 59 K C 1.979 178.650 176.600 0.118 0.000 1.050 59 K CA 1.266 57.597 56.287 0.074 0.000 0.935 59 K CB -0.262 32.291 32.500 0.089 0.000 0.715 59 K HN 0.773 nan 8.250 nan 0.000 0.439 60 W N 1.493 122.779 121.300 -0.023 0.000 2.354 60 W HA -0.204 4.455 4.660 -0.002 0.000 0.315 60 W C 1.602 178.063 176.519 -0.096 0.000 1.206 60 W CA 1.383 58.723 57.345 -0.008 0.000 1.290 60 W CB -0.126 29.362 29.460 0.047 0.000 1.152 60 W HN 0.054 nan 8.180 nan 0.000 0.489 61 M N 0.753 120.429 119.600 0.126 0.000 2.175 61 M HA -0.129 4.349 4.480 -0.004 0.000 0.264 61 M C 2.375 178.655 176.300 -0.034 0.000 1.063 61 M CA 1.802 57.087 55.300 -0.024 0.000 1.119 61 M CB -2.032 30.354 32.600 -0.357 0.000 1.377 61 M HN 0.064 nan 8.290 nan 0.000 0.415 62 A N 0.205 122.998 122.820 -0.046 0.000 1.902 62 A HA 0.018 4.336 4.320 -0.004 0.000 0.217 62 A C 2.389 179.954 177.584 -0.033 0.000 1.181 62 A CA 1.987 54.003 52.037 -0.035 0.000 0.623 62 A CB -0.855 18.128 19.000 -0.029 0.000 0.818 62 A HN 0.477 nan 8.150 nan 0.000 0.443 63 A N -1.553 121.244 122.820 -0.038 0.000 2.067 63 A HA -0.086 4.232 4.320 -0.004 0.000 0.219 63 A C 1.861 179.394 177.584 -0.085 0.000 1.158 63 A CA 1.491 53.485 52.037 -0.072 0.000 0.661 63 A CB -0.879 18.054 19.000 -0.112 0.000 0.801 63 A HN 0.589 nan 8.150 nan 0.000 0.452 64 C N 0.096 119.356 119.300 -0.067 0.000 2.754 64 C HA 0.277 4.735 4.460 -0.004 0.000 0.276 64 C C 0.418 175.396 174.990 -0.020 0.000 1.264 64 C CA -0.179 58.811 59.018 -0.046 0.000 1.700 64 C CB -1.720 26.019 27.740 -0.001 0.000 1.885 64 C HN 0.711 nan 8.230 nan 0.000 0.607 65 E N 0.009 120.195 120.200 -0.024 0.000 2.297 65 E HA -0.198 4.150 4.350 -0.004 0.000 0.228 65 E C 0.747 177.342 176.600 -0.009 0.000 1.213 65 E CA 0.430 56.820 56.400 -0.017 0.000 0.712 65 E CB -1.506 28.185 29.700 -0.016 0.000 1.202 65 E HN 0.809 nan 8.360 nan 0.000 0.376 66 G N -0.027 108.767 108.800 -0.010 0.000 4.379 66 G HA2 0.368 4.326 3.960 -0.004 0.000 0.290 66 G HA3 0.368 4.326 3.960 -0.004 0.000 0.290 66 G C 0.838 175.724 174.900 -0.023 0.000 1.065 66 G CA -0.424 44.674 45.100 -0.004 0.000 0.833 66 G HN 0.167 nan 8.290 nan 0.000 0.512 67 L N 0.638 121.842 121.223 -0.031 0.000 2.201 67 L HA -0.023 4.315 4.340 -0.004 0.000 0.212 67 L C 2.611 179.476 176.870 -0.009 0.000 1.105 67 L CA 1.226 56.043 54.840 -0.038 0.000 0.775 67 L CB -0.043 41.997 42.059 -0.033 0.000 0.913 67 L HN 0.321 nan 8.230 nan 0.000 0.440 68 D N 0.303 120.704 120.400 0.001 0.000 2.218 68 D HA -0.161 4.476 4.640 -0.004 0.000 0.204 68 D C 1.678 177.994 176.300 0.026 0.000 0.976 68 D CA 1.617 55.625 54.000 0.013 0.000 0.853 68 D CB -0.500 40.307 40.800 0.012 0.000 0.939 68 D HN 0.350 nan 8.370 nan 0.000 0.481 69 V N -2.534 117.398 119.914 0.030 0.000 3.621 69 V HA 0.196 4.313 4.120 -0.004 0.000 0.285 69 V C 2.101 178.243 176.094 0.080 0.000 1.346 69 V CA -0.232 62.098 62.300 0.051 0.000 1.104 69 V CB -0.089 31.764 31.823 0.050 0.000 0.913 69 V HN 0.002 nan 8.190 nan 0.000 0.432 70 V N 0.977 120.934 119.914 0.071 0.000 2.287 70 V HA -0.260 3.858 4.120 -0.004 0.000 0.248 70 V C 2.873 179.060 176.094 0.156 0.000 1.053 70 V CA 2.833 65.215 62.300 0.136 0.000 1.027 70 V CB -0.664 31.204 31.823 0.074 0.000 0.646 70 V HN 0.728 nan 8.190 nan 0.000 0.447 71 S N -0.986 114.774 115.700 0.099 0.000 2.370 71 S HA -0.283 4.185 4.470 -0.004 0.000 0.226 71 S C 2.091 176.740 174.600 0.082 0.000 1.033 71 S CA 2.158 60.407 58.200 0.082 0.000 1.011 71 S CB -0.306 62.927 63.200 0.056 0.000 0.852 71 S HN 0.724 nan 8.310 nan 0.000 0.457 72 E N 0.220 120.471 120.200 0.086 0.000 2.051 72 E HA -0.133 4.214 4.350 -0.004 0.000 0.192 72 E C 2.058 178.737 176.600 0.132 0.000 0.991 72 E CA 1.505 57.959 56.400 0.091 0.000 0.799 72 E CB -0.280 29.473 29.700 0.088 0.000 0.748 72 E HN 0.650 nan 8.360 nan 0.000 0.449 73 I N 0.532 121.202 120.570 0.167 0.000 2.127 73 I HA -0.299 3.869 4.170 -0.004 0.000 0.241 73 I C 2.434 178.656 176.117 0.176 0.000 1.075 73 I CA 1.018 62.453 61.300 0.225 0.000 1.334 73 I CB -0.245 37.883 38.000 0.212 0.000 1.040 73 I HN 0.085 nan 8.210 nan 0.000 0.405 74 V N 0.802 120.783 119.914 0.112 0.000 2.379 74 V HA -0.218 3.899 4.120 -0.004 0.000 0.245 74 V C 2.656 178.759 176.094 0.016 0.000 1.044 74 V CA 1.806 64.126 62.300 0.032 0.000 1.036 74 V CB -0.936 30.913 31.823 0.044 0.000 0.664 74 V HN 0.484 nan 8.190 nan 0.000 0.453 75 A N -0.077 122.761 122.820 0.030 0.000 1.933 75 A HA -0.206 4.112 4.320 -0.004 0.000 0.218 75 A C 2.398 179.966 177.584 -0.025 0.000 1.175 75 A CA 2.443 54.482 52.037 0.003 0.000 0.628 75 A CB -0.909 18.099 19.000 0.013 0.000 0.814 75 A HN 0.498 nan 8.150 nan 0.000 0.444 76 T N 0.355 114.899 114.554 -0.018 0.000 2.777 76 T HA -0.086 4.262 4.350 -0.004 0.000 0.266 76 T C 1.791 176.373 174.700 -0.197 0.000 1.040 76 T CA 1.496 63.520 62.100 -0.127 0.000 1.141 76 T CB -0.417 68.358 68.868 -0.154 0.000 0.868 76 T HN 0.421 nan 8.240 nan 0.000 0.444 77 I N 1.495 122.006 120.570 -0.098 0.000 2.163 77 I HA -0.222 3.946 4.170 -0.004 0.000 0.243 77 I C 2.902 178.955 176.117 -0.106 0.000 1.085 77 I CA 1.252 62.492 61.300 -0.100 0.000 1.347 77 I CB -0.467 37.504 38.000 -0.050 0.000 1.044 77 I HN 0.195 nan 8.210 nan 0.000 0.408 78 A N 0.021 122.794 122.820 -0.079 0.000 1.933 78 A HA -0.263 4.054 4.320 -0.004 0.000 0.218 78 A C 2.233 179.777 177.584 -0.067 0.000 1.175 78 A CA 1.974 53.972 52.037 -0.066 0.000 0.628 78 A CB -0.570 18.403 19.000 -0.045 0.000 0.814 78 A HN 0.457 nan 8.150 nan 0.000 0.444 79 E N -1.404 118.750 120.200 -0.076 0.000 2.358 79 E HA 0.186 4.534 4.350 -0.004 0.000 0.195 79 E C 1.124 177.675 176.600 -0.081 0.000 1.010 79 E CA 0.681 57.038 56.400 -0.071 0.000 0.856 79 E CB -0.226 29.431 29.700 -0.072 0.000 0.795 79 E HN 0.733 nan 8.360 nan 0.000 0.504 80 G N 1.301 110.039 108.800 -0.102 0.000 2.160 80 G HA2 -0.386 3.572 3.960 -0.004 0.000 0.251 80 G HA3 -0.386 3.572 3.960 -0.004 0.000 0.251 80 G C 0.825 175.658 174.900 -0.111 0.000 1.008 80 G CA 0.711 45.752 45.100 -0.099 0.000 0.724 80 G HN 0.470 nan 8.290 nan 0.000 0.514 81 R N -0.147 120.264 120.500 -0.147 0.000 2.254 81 R HA 0.640 4.977 4.340 -0.004 0.000 0.195 81 R C 1.591 177.745 176.300 -0.242 0.000 0.957 81 R CA 0.801 56.807 56.100 -0.156 0.000 1.024 81 R CB -0.197 30.016 30.300 -0.146 0.000 0.952 81 R HN 1.443 nan 8.270 nan 0.000 0.484 82 A N 2.913 125.535 122.820 -0.329 0.000 1.624 82 A HA -0.237 4.080 4.320 -0.004 0.000 0.310 82 A C -0.087 177.261 177.584 -0.394 0.000 1.077 82 A CA 0.901 52.658 52.037 -0.466 0.000 1.314 82 A CB -0.873 18.001 19.000 -0.210 0.000 0.857 82 A HN 0.627 nan 8.150 nan 0.000 0.237 83 Q N 0.000 119.429 119.800 -0.618 0.000 2.315 83 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 83 Q CA 0.000 55.706 55.803 -0.161 0.000 1.022 83 Q CB 0.000 28.688 28.738 -0.084 0.000 1.108 83 Q HN 0.000 nan 8.270 nan 0.000 0.481