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 2h6x_1_B DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPCKMIAP ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE EFLDANLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.581 174.600 -0.031 0.000 1.055 1 S CA 0.000 58.170 58.200 -0.049 0.000 1.107 1 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 2 D N 2.264 122.647 120.400 -0.030 0.000 2.278 2 D HA 0.087 4.728 4.640 0.002 0.000 0.228 2 D C 1.739 178.028 176.300 -0.018 0.000 1.020 2 D CA 1.509 55.496 54.000 -0.022 0.000 0.922 2 D CB 0.010 40.798 40.800 -0.020 0.000 1.051 2 D HN 0.520 nan 8.370 nan 0.000 0.452 3 K N 0.034 120.422 120.400 -0.019 0.000 2.555 3 K HA 0.077 4.398 4.320 0.002 0.000 0.193 3 K C 0.397 176.984 176.600 -0.021 0.000 1.032 3 K CA 0.309 56.586 56.287 -0.016 0.000 1.004 3 K CB -0.083 32.410 32.500 -0.011 0.000 0.804 3 K HN 0.233 nan 8.250 nan 0.000 0.496 4 I N 2.579 123.132 120.570 -0.029 0.000 2.371 4 I HA 0.132 4.303 4.170 0.002 0.000 0.290 4 I C 0.235 176.340 176.117 -0.019 0.000 1.028 4 I CA -0.794 60.483 61.300 -0.038 0.000 1.345 4 I CB 0.812 38.775 38.000 -0.062 0.000 1.407 4 I HN 0.008 nan 8.210 nan 0.000 0.501 5 I N 5.942 126.498 120.570 -0.023 0.000 2.575 5 I HA 0.032 4.203 4.170 0.002 0.000 0.285 5 I C 0.543 176.685 176.117 0.042 0.000 1.085 5 I CA -0.053 61.247 61.300 0.001 0.000 1.403 5 I CB 0.266 38.244 38.000 -0.036 0.000 1.409 5 I HN 0.555 nan 8.210 nan 0.000 0.557 6 H N 7.358 126.417 119.070 -0.018 0.000 2.623 6 H HA 0.434 4.991 4.556 0.002 0.000 0.299 6 H C -1.116 174.231 175.328 0.032 0.000 1.052 6 H CA -0.661 55.395 56.048 0.014 0.000 1.231 6 H CB 0.492 30.270 29.762 0.027 0.000 1.389 6 H HN 0.449 nan 8.280 nan 0.000 0.469 7 L N 4.107 125.182 121.223 -0.246 0.000 2.421 7 L HA 0.385 4.726 4.340 0.002 0.000 0.263 7 L C 0.944 177.698 176.870 -0.193 0.000 1.122 7 L CA -0.651 54.118 54.840 -0.118 0.000 0.804 7 L CB 1.469 43.527 42.059 -0.002 0.000 1.150 7 L HN 0.636 nan 8.230 nan 0.000 0.457 8 T N -4.355 110.190 114.554 -0.015 0.000 2.888 8 T HA 0.266 4.617 4.350 0.002 0.000 0.288 8 T C 0.339 175.083 174.700 0.072 0.000 1.063 8 T CA -0.768 61.341 62.100 0.014 0.000 1.010 8 T CB 1.702 70.606 68.868 0.061 0.000 1.214 8 T HN 0.425 nan 8.240 nan 0.000 0.533 9 D N 0.238 120.667 120.400 0.049 0.000 2.221 9 D HA -0.080 4.561 4.640 0.002 0.000 0.204 9 D C 1.298 177.657 176.300 0.098 0.000 0.982 9 D CA 1.142 55.173 54.000 0.051 0.000 0.857 9 D CB -0.043 40.769 40.800 0.021 0.000 0.934 9 D HN 0.529 nan 8.370 nan 0.000 0.475 10 D N -0.965 119.487 120.400 0.086 0.000 2.271 10 D HA -0.037 4.604 4.640 0.002 0.000 0.206 10 D C 1.947 178.302 176.300 0.091 0.000 0.967 10 D CA 0.573 54.623 54.000 0.083 0.000 0.867 10 D CB 0.118 40.954 40.800 0.061 0.000 0.960 10 D HN 0.177 nan 8.370 nan 0.000 0.509 11 S N -0.675 115.083 115.700 0.097 0.000 2.524 11 S HA -0.025 4.446 4.470 0.002 0.000 0.216 11 S C 1.808 176.448 174.600 0.068 0.000 0.987 11 S CA -0.360 57.882 58.200 0.069 0.000 0.909 11 S CB -0.399 62.835 63.200 0.057 0.000 0.781 11 S HN 0.141 nan 8.310 nan 0.000 0.521 12 F N 3.007 122.938 119.950 -0.031 0.000 2.126 12 F HA -0.094 4.434 4.527 0.002 0.000 0.299 12 F C 2.156 177.917 175.800 -0.066 0.000 1.096 12 F CA 2.004 59.966 58.000 -0.063 0.000 1.255 12 F CB -0.347 38.634 39.000 -0.033 0.000 0.997 12 F HN 0.249 nan 8.300 nan 0.000 0.479 13 D N -0.691 119.768 120.400 0.099 0.000 2.117 13 D HA -0.152 4.489 4.640 0.002 0.000 0.198 13 D C 2.055 178.300 176.300 -0.092 0.000 0.982 13 D CA 1.820 55.826 54.000 0.011 0.000 0.828 13 D CB -0.079 40.780 40.800 0.099 0.000 0.967 13 D HN 0.284 nan 8.370 nan 0.000 0.464 14 T N 0.482 115.001 114.554 -0.059 0.000 2.821 14 T HA -0.104 4.247 4.350 0.002 0.000 0.267 14 T C 1.173 175.800 174.700 -0.122 0.000 1.046 14 T CA 1.118 63.178 62.100 -0.066 0.000 1.139 14 T CB -0.060 68.791 68.868 -0.029 0.000 0.871 14 T HN 0.101 nan 8.240 nan 0.000 0.454 15 D N -0.004 120.292 120.400 -0.173 0.000 2.249 15 D HA 0.079 4.720 4.640 0.002 0.000 0.205 15 D C 1.940 178.045 176.300 -0.326 0.000 0.962 15 D CA 0.504 54.382 54.000 -0.204 0.000 0.860 15 D CB 0.222 40.922 40.800 -0.166 0.000 0.955 15 D HN 0.258 nan 8.370 nan 0.000 0.505 16 V N -0.126 119.458 119.914 -0.550 0.000 2.948 16 V HA 0.078 4.199 4.120 0.002 0.000 0.234 16 V C 2.320 178.091 176.094 -0.538 0.000 1.205 16 V CA 0.133 61.988 62.300 -0.742 0.000 1.234 16 V CB 0.038 30.948 31.823 -1.523 0.000 1.020 16 V HN 0.038 nan 8.190 nan 0.000 0.491 17 L N 0.145 121.080 121.223 -0.480 0.000 2.141 17 L HA -0.066 4.275 4.340 0.002 0.000 0.209 17 L C 1.957 178.769 176.870 -0.097 0.000 1.094 17 L CA 1.587 56.311 54.840 -0.194 0.000 0.763 17 L CB -0.376 41.644 42.059 -0.065 0.000 0.908 17 L HN 0.304 nan 8.230 nan 0.000 0.437 18 K N -0.074 120.260 120.400 -0.110 0.000 2.372 18 K HA 0.279 4.600 4.320 0.002 0.000 0.200 18 K C 0.505 177.066 176.600 -0.064 0.000 1.022 18 K CA -0.268 55.982 56.287 -0.061 0.000 1.125 18 K CB 0.555 33.027 32.500 -0.046 0.000 0.855 18 K HN 0.117 nan 8.250 nan 0.000 0.524 19 A N 1.640 124.403 122.820 -0.094 0.000 2.425 19 A HA 0.114 4.435 4.320 0.002 0.000 0.249 19 A C -0.402 177.158 177.584 -0.039 0.000 1.084 19 A CA -0.310 51.682 52.037 -0.075 0.000 0.781 19 A CB 0.282 19.218 19.000 -0.106 0.000 1.019 19 A HN 0.065 nan 8.150 nan 0.000 0.490 20 D N 0.326 120.710 120.400 -0.026 0.000 2.283 20 D HA 0.544 5.185 4.640 0.002 0.000 0.248 20 D C 0.924 177.218 176.300 -0.009 0.000 1.072 20 D CA 1.492 55.485 54.000 -0.011 0.000 0.929 20 D CB 1.237 42.032 40.800 -0.009 0.000 1.182 20 D HN 1.172 nan 8.370 nan 0.000 0.433 21 G N -0.073 108.728 108.800 0.002 0.000 2.725 21 G HA2 0.235 4.196 3.960 0.002 0.000 0.220 21 G HA3 0.235 4.196 3.960 0.002 0.000 0.220 21 G C -0.701 174.208 174.900 0.014 0.000 1.357 21 G CA -0.301 44.803 45.100 0.006 0.000 0.866 21 G HN 0.761 nan 8.290 nan 0.000 0.548 22 A N -0.489 122.342 122.820 0.018 0.000 2.304 22 A HA 0.809 5.130 4.320 0.002 0.000 0.323 22 A C 0.017 177.619 177.584 0.029 0.000 1.195 22 A CA -0.425 51.631 52.037 0.032 0.000 0.826 22 A CB 0.667 19.680 19.000 0.022 0.000 1.184 22 A HN 1.193 nan 8.150 nan 0.000 0.496 23 I N 2.929 123.534 120.570 0.058 0.000 2.447 23 I HA 0.203 4.374 4.170 0.002 0.000 0.287 23 I C -1.016 175.161 176.117 0.100 0.000 1.023 23 I CA -0.693 60.626 61.300 0.032 0.000 1.083 23 I CB 1.936 39.903 38.000 -0.054 0.000 1.245 23 I HN 0.541 nan 8.210 nan 0.000 0.434 24 L N 8.711 129.966 121.223 0.054 0.000 2.312 24 L HA 0.330 4.671 4.340 0.002 0.000 0.287 24 L C -0.265 176.615 176.870 0.017 0.000 1.091 24 L CA -0.082 54.802 54.840 0.073 0.000 0.846 24 L CB 0.735 42.817 42.059 0.037 0.000 1.219 24 L HN 0.294 nan 8.230 nan 0.000 0.439 25 V N 3.911 123.854 119.914 0.048 0.000 2.508 25 V HA 0.204 4.325 4.120 0.002 0.000 0.281 25 V C -0.011 175.949 176.094 -0.225 0.000 1.041 25 V CA -0.515 61.699 62.300 -0.143 0.000 1.016 25 V CB 1.190 32.893 31.823 -0.200 0.000 0.984 25 V HN 0.733 nan 8.190 nan 0.000 0.478 26 D N 4.282 124.518 120.400 -0.273 0.000 2.441 26 D HA 0.343 4.984 4.640 0.002 0.000 0.231 26 D C -0.795 175.418 176.300 -0.146 0.000 1.073 26 D CA -0.461 53.446 54.000 -0.155 0.000 0.850 26 D CB 0.589 41.316 40.800 -0.121 0.000 1.062 26 D HN 0.247 nan 8.370 nan 0.000 0.524 27 F N 4.898 124.916 119.950 0.113 0.000 2.424 27 F HA 0.416 4.944 4.527 0.001 0.000 0.356 27 F C 0.266 176.160 175.800 0.156 0.000 1.110 27 F CA -0.495 57.580 58.000 0.126 0.000 1.161 27 F CB 0.570 39.603 39.000 0.055 0.000 1.115 27 F HN 0.309 nan 8.300 nan 0.000 0.507 28 W N 2.483 123.788 121.300 0.008 0.000 3.047 28 W HA 0.886 5.546 4.660 0.001 0.000 0.341 28 W C -2.070 174.318 176.519 -0.217 0.000 1.225 28 W CA -2.066 55.204 57.345 -0.125 0.000 1.150 28 W CB 1.399 30.788 29.460 -0.119 0.000 1.470 28 W HN 0.694 nan 8.180 nan 0.000 0.578 29 A N 1.155 123.575 122.820 -0.667 0.000 2.566 29 A HA 0.402 4.723 4.320 0.002 0.000 0.297 29 A C 0.284 177.384 177.584 -0.807 0.000 1.059 29 A CA 0.016 51.395 52.037 -1.097 0.000 0.691 29 A CB 1.744 20.047 19.000 -1.160 0.000 1.282 29 A HN 0.779 nan 8.150 nan 0.000 0.401 30 E N 1.335 121.169 120.200 -0.609 0.000 2.219 30 E HA -0.179 4.172 4.350 0.002 0.000 0.198 30 E C 1.293 177.872 176.600 -0.035 0.000 0.998 30 E CA 2.641 58.960 56.400 -0.135 0.000 0.818 30 E CB -0.085 29.592 29.700 -0.038 0.000 0.741 30 E HN 0.789 nan 8.360 nan 0.000 0.477 31 W N -0.911 120.381 121.300 -0.014 0.000 3.047 31 W HA 0.209 4.869 4.660 0.001 0.000 0.250 31 W C 0.009 176.544 176.519 0.026 0.000 1.314 31 W CA -0.223 57.125 57.345 0.004 0.000 1.540 31 W CB -1.092 28.358 29.460 -0.018 0.000 1.127 31 W HN 0.103 nan 8.180 nan 0.000 0.679 32 C N 3.746 122.879 119.300 -0.278 0.000 2.200 32 C HA 0.587 5.048 4.460 0.002 0.000 0.328 32 C C 2.099 177.075 174.990 -0.023 0.000 1.148 32 C CA 0.381 59.278 59.018 -0.202 0.000 1.624 32 C CB -0.281 27.119 27.740 -0.568 0.000 2.167 32 C HN 0.457 nan 8.230 nan 0.000 0.484 33 G N 6.353 115.191 108.800 0.062 0.000 2.421 33 G HA2 -0.097 3.864 3.960 0.002 0.000 0.216 33 G HA3 -0.097 3.864 3.960 0.002 0.000 0.216 33 G C -0.626 174.297 174.900 0.038 0.000 1.171 33 G CA 1.058 46.193 45.100 0.059 0.000 0.775 33 G HN 0.621 nan 8.290 nan 0.000 0.543 34 P HA -0.017 nan 4.420 nan 0.000 0.218 34 P C 1.861 179.169 177.300 0.012 0.000 1.149 34 P CA 0.809 63.921 63.100 0.020 0.000 0.817 34 P CB -0.170 31.543 31.700 0.021 0.000 0.785 35 C N 0.060 119.369 119.300 0.015 0.000 2.401 35 C HA -0.161 4.300 4.460 0.002 0.000 0.276 35 C C 2.432 177.440 174.990 0.029 0.000 1.233 35 C CA 1.098 60.140 59.018 0.039 0.000 1.753 35 C CB -1.432 26.348 27.740 0.067 0.000 2.029 35 C HN 0.318 nan 8.230 nan 0.000 0.478 36 K N -0.205 120.219 120.400 0.041 0.000 2.167 36 K HA -0.014 4.307 4.320 0.002 0.000 0.203 36 K C 1.973 178.564 176.600 -0.014 0.000 1.052 36 K CA 0.929 57.226 56.287 0.017 0.000 0.956 36 K CB -0.174 32.359 32.500 0.055 0.000 0.735 36 K HN 0.380 nan 8.250 nan 0.000 0.451 37 M N 0.600 120.197 119.600 -0.004 0.000 2.254 37 M HA -0.040 4.441 4.480 0.002 0.000 0.265 37 M C 2.135 178.420 176.300 -0.025 0.000 1.066 37 M CA 1.194 56.489 55.300 -0.010 0.000 1.123 37 M CB -0.489 32.112 32.600 0.001 0.000 1.388 37 M HN 0.148 nan 8.290 nan 0.000 0.425 38 I N -0.009 120.541 120.570 -0.033 0.000 2.876 38 I HA -0.101 4.070 4.170 0.002 0.000 0.264 38 I C 2.203 178.276 176.117 -0.074 0.000 1.204 38 I CA 0.383 61.656 61.300 -0.046 0.000 1.485 38 I CB -0.073 37.902 38.000 -0.041 0.000 1.103 38 I HN 0.167 nan 8.210 nan 0.000 0.446 39 A N 2.309 125.067 122.820 -0.103 0.000 1.881 39 A HA -0.216 4.105 4.320 0.002 0.000 0.219 39 A C -0.150 177.368 177.584 -0.109 0.000 1.215 39 A CA 2.331 54.277 52.037 -0.152 0.000 0.648 39 A CB -2.247 16.634 19.000 -0.198 0.000 0.832 39 A HN 0.334 nan 8.150 nan 0.000 0.455 40 P HA -0.138 nan 4.420 nan 0.000 0.216 40 P C 1.394 178.669 177.300 -0.042 0.000 1.150 40 P CA 1.075 64.142 63.100 -0.054 0.000 0.837 40 P CB -0.171 31.507 31.700 -0.037 0.000 0.786 41 I N -1.351 119.195 120.570 -0.040 0.000 2.179 41 I HA -0.245 3.926 4.170 0.002 0.000 0.242 41 I C 2.293 178.389 176.117 -0.034 0.000 1.088 41 I CA 1.430 62.713 61.300 -0.029 0.000 1.357 41 I CB -0.744 37.240 38.000 -0.027 0.000 1.051 41 I HN -0.107 nan 8.210 nan 0.000 0.409 42 L N 0.269 121.458 121.223 -0.057 0.000 2.042 42 L HA -0.260 4.081 4.340 0.002 0.000 0.210 42 L C 2.203 179.043 176.870 -0.050 0.000 1.076 42 L CA 1.293 56.094 54.840 -0.064 0.000 0.749 42 L CB -0.799 41.201 42.059 -0.097 0.000 0.893 42 L HN 0.259 nan 8.230 nan 0.000 0.432 43 D N -0.364 120.003 120.400 -0.055 0.000 2.092 43 D HA -0.212 4.429 4.640 0.002 0.000 0.193 43 D C 2.213 178.506 176.300 -0.011 0.000 0.994 43 D CA 1.462 55.438 54.000 -0.040 0.000 0.828 43 D CB -0.242 40.529 40.800 -0.047 0.000 0.963 43 D HN 0.155 nan 8.370 nan 0.000 0.450 44 E N -0.021 120.177 120.200 -0.004 0.000 2.153 44 E HA -0.120 4.231 4.350 0.002 0.000 0.194 44 E C 2.185 178.817 176.600 0.054 0.000 0.988 44 E CA 0.336 56.747 56.400 0.019 0.000 0.811 44 E CB -0.280 29.429 29.700 0.016 0.000 0.746 44 E HN 0.254 nan 8.360 nan 0.000 0.466 45 I N 0.349 120.947 120.570 0.047 0.000 2.286 45 I HA -0.092 4.079 4.170 0.002 0.000 0.245 45 I C 2.786 178.977 176.117 0.123 0.000 1.104 45 I CA 1.405 62.757 61.300 0.087 0.000 1.397 45 I CB -1.641 36.342 38.000 -0.029 0.000 1.072 45 I HN 0.351 nan 8.210 nan 0.000 0.417 46 A N 0.933 123.782 122.820 0.048 0.000 1.917 46 A HA -0.238 4.083 4.320 0.002 0.000 0.219 46 A C 1.917 179.541 177.584 0.066 0.000 1.182 46 A CA 2.143 54.206 52.037 0.044 0.000 0.633 46 A CB -0.582 18.418 19.000 0.000 0.000 0.819 46 A HN 0.446 nan 8.150 nan 0.000 0.448 47 D N -0.409 120.024 120.400 0.056 0.000 2.103 47 D HA -0.107 4.534 4.640 0.002 0.000 0.199 47 D C 1.776 178.110 176.300 0.056 0.000 0.978 47 D CA 1.337 55.362 54.000 0.041 0.000 0.829 47 D CB -0.626 40.187 40.800 0.021 0.000 0.981 47 D HN 0.634 nan 8.370 nan 0.000 0.464 48 E N -0.537 119.719 120.200 0.093 0.000 2.267 48 E HA -0.160 4.191 4.350 0.002 0.000 0.197 48 E C 0.599 177.176 176.600 -0.039 0.000 0.998 48 E CA 0.764 57.194 56.400 0.050 0.000 0.830 48 E CB 0.024 29.793 29.700 0.114 0.000 0.751 48 E HN 0.381 nan 8.360 nan 0.000 0.491 49 Y N 0.364 120.659 120.300 -0.008 0.000 2.696 49 Y HA 0.190 4.740 4.550 0.001 0.000 0.260 49 Y C 0.069 175.962 175.900 -0.011 0.000 1.165 49 Y CA -0.437 57.658 58.100 -0.008 0.000 1.189 49 Y CB 0.383 38.841 38.460 -0.004 0.000 1.180 49 Y HN -0.154 nan 8.280 nan 0.000 0.538 50 Q N 0.217 120.067 119.800 0.085 0.000 2.304 50 Q HA 0.122 4.463 4.340 0.002 0.000 0.315 50 Q C 1.370 177.385 176.000 0.025 0.000 1.075 50 Q CA 1.661 57.489 55.803 0.042 0.000 0.988 50 Q CB 0.361 29.108 28.738 0.015 0.000 1.146 50 Q HN 0.776 nan 8.270 nan 0.000 0.383 51 G N 2.851 111.665 108.800 0.024 0.000 2.377 51 G HA2 -0.376 3.585 3.960 0.002 0.000 0.250 51 G HA3 -0.376 3.585 3.960 0.002 0.000 0.250 51 G C 0.933 175.846 174.900 0.022 0.000 1.039 51 G CA 0.723 45.831 45.100 0.013 0.000 0.625 51 G HN 0.623 nan 8.290 nan 0.000 0.526 52 K N -0.934 119.493 120.400 0.045 0.000 2.137 52 K HA 0.436 4.757 4.320 0.002 0.000 0.202 52 K C 0.619 177.269 176.600 0.083 0.000 1.052 52 K CA 1.032 57.361 56.287 0.069 0.000 0.961 52 K CB 0.228 32.795 32.500 0.112 0.000 0.741 52 K HN 0.397 nan 8.250 nan 0.000 0.452 53 L N -0.107 121.174 121.223 0.098 0.000 2.434 53 L HA 0.292 4.633 4.340 0.002 0.000 0.260 53 L C -1.620 175.273 176.870 0.037 0.000 0.983 53 L CA -0.255 54.623 54.840 0.064 0.000 0.820 53 L CB 2.585 44.682 42.059 0.064 0.000 1.361 53 L HN -0.176 nan 8.230 nan 0.000 0.410 54 T N 2.812 117.371 114.554 0.009 0.000 2.786 54 T HA 0.607 4.958 4.350 0.002 0.000 0.283 54 T C -0.535 174.150 174.700 -0.026 0.000 0.992 54 T CA -0.453 61.641 62.100 -0.011 0.000 0.954 54 T CB 1.388 70.239 68.868 -0.027 0.000 0.934 54 T HN 0.370 nan 8.240 nan 0.000 0.440 55 V N 2.349 122.243 119.914 -0.033 0.000 2.686 55 V HA 0.820 4.941 4.120 0.002 0.000 0.295 55 V C 0.385 176.437 176.094 -0.070 0.000 1.057 55 V CA -0.572 61.696 62.300 -0.053 0.000 1.012 55 V CB 1.076 32.863 31.823 -0.060 0.000 1.006 55 V HN 1.134 nan 8.190 nan 0.000 0.477 56 A N 4.276 127.040 122.820 -0.094 0.000 2.572 56 A HA 0.823 5.144 4.320 0.002 0.000 0.295 56 A C -0.916 176.586 177.584 -0.136 0.000 1.072 56 A CA -0.920 51.054 52.037 -0.106 0.000 0.691 56 A CB 1.747 20.673 19.000 -0.123 0.000 1.291 56 A HN 0.755 nan 8.150 nan 0.000 0.404 57 K N 0.367 120.695 120.400 -0.119 0.000 2.318 57 K HA 0.720 5.041 4.320 0.002 0.000 0.249 57 K C -1.719 174.863 176.600 -0.029 0.000 0.942 57 K CA -0.549 55.673 56.287 -0.108 0.000 0.808 57 K CB 2.748 35.125 32.500 -0.206 0.000 1.189 57 K HN 0.534 nan 8.250 nan 0.000 0.428 58 L N 2.269 123.529 121.223 0.063 0.000 2.406 58 L HA 0.341 4.682 4.340 0.002 0.000 0.272 58 L C -1.027 175.938 176.870 0.159 0.000 0.980 58 L CA -0.605 54.264 54.840 0.049 0.000 0.831 58 L CB 1.502 43.518 42.059 -0.072 0.000 1.253 58 L HN 0.593 nan 8.230 nan 0.000 0.406 59 N N 4.358 123.052 118.700 -0.011 0.000 2.422 59 N HA 0.072 4.813 4.740 0.002 0.000 0.264 59 N C 0.723 176.054 175.510 -0.298 0.000 1.063 59 N CA -0.022 52.707 53.050 -0.536 0.000 0.959 59 N CB 1.467 39.618 38.487 -0.560 0.000 1.087 59 N HN 0.753 nan 8.380 nan 0.000 0.483 60 I N 3.220 123.605 120.570 -0.308 0.000 2.676 60 I HA -0.130 4.041 4.170 0.002 0.000 0.259 60 I C 1.246 177.330 176.117 -0.054 0.000 1.194 60 I CA 0.823 62.065 61.300 -0.096 0.000 1.473 60 I CB 0.100 38.083 38.000 -0.029 0.000 1.096 60 I HN 0.535 nan 8.210 nan 0.000 0.443 61 D N -0.170 120.169 120.400 -0.101 0.000 2.137 61 D HA -0.131 4.510 4.640 0.002 0.000 0.202 61 D C 2.052 178.334 176.300 -0.030 0.000 0.970 61 D CA 1.021 55.011 54.000 -0.015 0.000 0.837 61 D CB -0.229 40.573 40.800 0.003 0.000 0.981 61 D HN 0.435 nan 8.370 nan 0.000 0.475 62 Q N -0.035 119.725 119.800 -0.068 0.000 2.311 62 Q HA 0.003 4.344 4.340 0.002 0.000 0.203 62 Q C -0.294 175.700 176.000 -0.010 0.000 0.954 62 Q CA 0.646 56.434 55.803 -0.025 0.000 0.885 62 Q CB 0.046 28.777 28.738 -0.012 0.000 0.963 62 Q HN 0.268 nan 8.270 nan 0.000 0.471 63 N N 0.069 118.756 118.700 -0.022 0.000 2.653 63 N HA 0.132 4.873 4.740 0.002 0.000 0.261 63 N C -2.609 172.901 175.510 0.000 0.000 1.216 63 N CA -0.996 52.051 53.050 -0.005 0.000 0.784 63 N CB 1.499 39.984 38.487 -0.005 0.000 1.327 63 N HN -0.128 nan 8.380 nan 0.000 0.539 64 P HA 0.164 nan 4.420 nan 0.000 0.255 64 P C 1.055 178.352 177.300 -0.006 0.000 1.248 64 P CA 0.242 63.345 63.100 0.005 0.000 0.807 64 P CB 0.426 32.130 31.700 0.006 0.000 1.150 65 G N -0.780 108.013 108.800 -0.012 0.000 2.603 65 G HA2 -0.071 3.890 3.960 0.002 0.000 0.214 65 G HA3 -0.071 3.890 3.960 0.002 0.000 0.214 65 G C 1.236 176.111 174.900 -0.042 0.000 1.140 65 G CA 0.633 45.718 45.100 -0.024 0.000 0.800 65 G HN 0.142 nan 8.290 nan 0.000 0.533 66 T N 1.406 115.932 114.554 -0.046 0.000 2.781 66 T HA 0.171 4.522 4.350 0.002 0.000 0.252 66 T C 2.880 177.593 174.700 0.022 0.000 1.039 66 T CA 1.189 63.243 62.100 -0.077 0.000 1.147 66 T CB -0.384 68.329 68.868 -0.259 0.000 0.865 66 T HN 0.280 nan 8.240 nan 0.000 0.423 67 A N 2.495 125.315 122.820 -0.001 0.000 1.881 67 A HA -0.130 4.191 4.320 0.002 0.000 0.219 67 A C 0.111 177.632 177.584 -0.104 0.000 1.215 67 A CA 1.961 53.884 52.037 -0.189 0.000 0.648 67 A CB -1.891 16.922 19.000 -0.312 0.000 0.832 67 A HN 0.360 nan 8.150 nan 0.000 0.455 68 P HA -0.220 nan 4.420 nan 0.000 0.218 68 P C 0.970 178.204 177.300 -0.110 0.000 1.154 68 P CA 1.942 64.993 63.100 -0.082 0.000 0.872 68 P CB -0.184 31.476 31.700 -0.067 0.000 0.790 69 K N -2.373 117.931 120.400 -0.161 0.000 2.442 69 K HA -0.134 4.187 4.320 0.002 0.000 0.199 69 K C 0.945 177.165 176.600 -0.633 0.000 1.044 69 K CA 1.129 57.193 56.287 -0.370 0.000 0.941 69 K CB -0.358 31.866 32.500 -0.459 0.000 0.759 69 K HN 0.366 nan 8.250 nan 0.000 0.472 70 Y N -0.863 119.410 120.300 -0.044 0.000 2.557 70 Y HA 0.210 4.761 4.550 0.001 0.000 0.247 70 Y C 1.176 177.038 175.900 -0.063 0.000 1.164 70 Y CA -0.088 57.999 58.100 -0.021 0.000 1.218 70 Y CB 1.357 39.834 38.460 0.028 0.000 1.210 70 Y HN 0.131 nan 8.280 nan 0.000 0.529 71 G N 1.254 110.051 108.800 -0.005 0.000 2.147 71 G HA2 -0.313 3.648 3.960 0.002 0.000 0.244 71 G HA3 -0.313 3.648 3.960 0.002 0.000 0.244 71 G C -0.070 174.802 174.900 -0.047 0.000 1.005 71 G CA -0.083 45.002 45.100 -0.025 0.000 0.713 71 G HN 0.315 nan 8.290 nan 0.000 0.515 72 I N 0.803 121.314 120.570 -0.097 0.000 2.379 72 I HA 0.269 4.440 4.170 0.002 0.000 0.290 72 I C 1.615 177.661 176.117 -0.119 0.000 1.063 72 I CA -0.638 60.561 61.300 -0.168 0.000 1.351 72 I CB 0.798 38.551 38.000 -0.413 0.000 1.410 72 I HN 0.013 nan 8.210 nan 0.000 0.505 73 R N 4.664 125.121 120.500 -0.071 0.000 2.282 73 R HA 0.376 4.717 4.340 0.002 0.000 0.195 73 R C 0.594 176.887 176.300 -0.011 0.000 0.909 73 R CA -0.101 55.977 56.100 -0.037 0.000 1.039 73 R CB 0.413 30.700 30.300 -0.023 0.000 1.015 73 R HN 0.730 nan 8.270 nan 0.000 0.513 74 G N 1.129 109.920 108.800 -0.014 0.000 2.684 74 G HA2 0.593 4.554 3.960 0.002 0.000 0.290 74 G HA3 0.593 4.554 3.960 0.002 0.000 0.290 74 G C -1.109 173.807 174.900 0.025 0.000 1.425 74 G CA -0.741 44.379 45.100 0.034 0.000 0.822 74 G HN 0.084 nan 8.290 nan 0.000 0.482 75 I N -1.567 119.038 120.570 0.057 0.000 2.785 75 I HA 0.727 4.898 4.170 0.002 0.000 0.302 75 I C -2.361 173.771 176.117 0.025 0.000 1.069 75 I CA -2.680 58.639 61.300 0.030 0.000 1.045 75 I CB 2.503 40.491 38.000 -0.021 0.000 1.236 75 I HN 0.286 nan 8.210 nan 0.000 0.429 76 P HA 0.196 nan 4.420 nan 0.000 0.268 76 P C -0.723 176.612 177.300 0.058 0.000 1.205 76 P CA 0.205 63.333 63.100 0.047 0.000 0.771 76 P CB 0.827 32.544 31.700 0.027 0.000 0.858 77 T N 2.918 117.549 114.554 0.128 0.000 2.928 77 T HA 0.463 4.814 4.350 0.002 0.000 0.296 77 T C -0.096 174.759 174.700 0.258 0.000 1.000 77 T CA -0.507 61.677 62.100 0.139 0.000 0.989 77 T CB 0.806 69.729 68.868 0.092 0.000 1.005 77 T HN 0.187 nan 8.240 nan 0.000 0.442 78 L N 3.191 124.483 121.223 0.115 0.000 2.334 78 L HA 0.792 5.133 4.340 0.002 0.000 0.275 78 L C -0.932 176.018 176.870 0.134 0.000 1.036 78 L CA -1.158 53.741 54.840 0.098 0.000 0.807 78 L CB 1.385 43.419 42.059 -0.043 0.000 1.231 78 L HN 0.352 nan 8.230 nan 0.000 0.438 79 L N 3.336 124.688 121.223 0.214 0.000 2.439 79 L HA 0.499 4.840 4.340 0.002 0.000 0.270 79 L C -1.224 175.753 176.870 0.178 0.000 0.972 79 L CA -0.415 54.547 54.840 0.205 0.000 0.836 79 L CB 1.853 44.140 42.059 0.380 0.000 1.255 79 L HN 0.417 nan 8.230 nan 0.000 0.404 80 L N 5.230 126.511 121.223 0.098 0.000 2.265 80 L HA 0.578 4.919 4.340 0.002 0.000 0.288 80 L C -1.173 175.629 176.870 -0.113 0.000 1.058 80 L CA 0.519 55.419 54.840 0.101 0.000 0.809 80 L CB 0.250 42.402 42.059 0.156 0.000 1.179 80 L HN 0.437 nan 8.230 nan 0.000 0.429 81 F N 4.303 124.261 119.950 0.013 0.000 2.470 81 F HA 0.628 5.156 4.527 0.002 0.000 0.329 81 F C 0.111 175.901 175.800 -0.017 0.000 1.072 81 F CA -0.618 57.378 58.000 -0.007 0.000 0.989 81 F CB 1.536 40.507 39.000 -0.048 0.000 1.193 81 F HN 0.287 nan 8.300 nan 0.000 0.481 82 K N 1.748 122.242 120.400 0.156 0.000 2.615 82 K HA 0.265 4.586 4.320 0.002 0.000 0.249 82 K C -1.063 175.587 176.600 0.084 0.000 0.977 82 K CA -0.867 55.470 56.287 0.084 0.000 0.833 82 K CB 1.363 33.883 32.500 0.034 0.000 1.208 82 K HN 0.567 nan 8.250 nan 0.000 0.443 83 N N 1.677 120.415 118.700 0.063 0.000 2.725 83 N HA -0.198 4.543 4.740 0.002 0.000 0.251 83 N C 0.515 176.072 175.510 0.079 0.000 1.031 83 N CA 1.594 54.675 53.050 0.051 0.000 0.720 83 N CB -1.321 37.189 38.487 0.039 0.000 0.930 83 N HN 1.115 nan 8.380 nan 0.000 0.543 84 G N -1.638 107.227 108.800 0.109 0.000 2.168 84 G HA2 -0.330 3.631 3.960 0.002 0.000 0.257 84 G HA3 -0.330 3.631 3.960 0.002 0.000 0.257 84 G C -0.329 174.736 174.900 0.275 0.000 0.997 84 G CA 0.738 45.927 45.100 0.147 0.000 0.708 84 G HN 0.483 nan 8.290 nan 0.000 0.520 85 E N -0.449 119.911 120.200 0.267 0.000 2.222 85 E HA 0.497 4.848 4.350 0.002 0.000 0.267 85 E C 0.394 177.034 176.600 0.066 0.000 0.884 85 E CA -0.848 55.671 56.400 0.198 0.000 0.764 85 E CB 2.289 32.051 29.700 0.103 0.000 1.169 85 E HN 0.084 nan 8.360 nan 0.000 0.413 86 V N 2.128 121.969 119.914 -0.121 0.000 2.694 86 V HA 0.020 4.141 4.120 0.002 0.000 0.306 86 V C 1.101 177.085 176.094 -0.183 0.000 1.054 86 V CA 1.128 63.157 62.300 -0.452 0.000 1.161 86 V CB 1.004 32.628 31.823 -0.332 0.000 0.916 86 V HN 0.892 nan 8.190 nan 0.000 0.490 87 A N 3.816 126.530 122.820 -0.177 0.000 2.192 87 A HA 0.793 5.114 4.320 0.002 0.000 0.208 87 A C 0.774 178.330 177.584 -0.046 0.000 1.220 87 A CA 0.734 52.726 52.037 -0.075 0.000 0.900 87 A CB 0.316 19.282 19.000 -0.056 0.000 0.937 87 A HN 1.191 nan 8.150 nan 0.000 0.487 88 A N -1.352 121.451 122.820 -0.029 0.000 2.609 88 A HA 0.620 4.941 4.320 0.002 0.000 0.291 88 A C -0.186 177.433 177.584 0.058 0.000 1.096 88 A CA -0.332 51.732 52.037 0.045 0.000 0.684 88 A CB -0.054 19.019 19.000 0.121 0.000 1.282 88 A HN 0.111 nan 8.150 nan 0.000 0.412 89 T N 2.207 116.807 114.554 0.077 0.000 2.932 89 T HA 0.290 4.641 4.350 0.002 0.000 0.312 89 T C 0.513 175.239 174.700 0.043 0.000 1.071 89 T CA 0.293 62.422 62.100 0.049 0.000 1.128 89 T CB 0.031 68.925 68.868 0.043 0.000 0.984 89 T HN 0.714 nan 8.240 nan 0.000 0.549 90 K N 1.197 121.602 120.400 0.009 0.000 2.485 90 K HA 0.330 4.651 4.320 0.002 0.000 0.277 90 K C 0.061 176.618 176.600 -0.072 0.000 0.990 90 K CA -0.773 55.507 56.287 -0.013 0.000 0.994 90 K CB 0.171 32.668 32.500 -0.005 0.000 0.906 90 K HN 0.406 nan 8.250 nan 0.000 0.488 91 V N -1.014 118.811 119.914 -0.149 0.000 3.103 91 V HA 0.771 4.892 4.120 0.002 0.000 0.318 91 V C 0.376 176.393 176.094 -0.129 0.000 1.114 91 V CA -0.360 61.812 62.300 -0.213 0.000 1.020 91 V CB 1.444 32.979 31.823 -0.481 0.000 1.085 91 V HN 0.933 nan 8.190 nan 0.000 0.446 92 G N -0.333 108.398 108.800 -0.114 0.000 2.782 92 G HA2 0.612 4.573 3.960 0.002 0.000 0.201 92 G HA3 0.612 4.573 3.960 0.002 0.000 0.201 92 G C 0.104 174.963 174.900 -0.069 0.000 1.374 92 G CA -0.450 44.614 45.100 -0.061 0.000 1.039 92 G HN 1.642 nan 8.290 nan 0.000 0.576 93 A N 0.191 122.987 122.820 -0.041 0.000 2.805 93 A HA 0.528 4.849 4.320 0.002 0.000 0.301 93 A C 0.461 178.016 177.584 -0.048 0.000 1.557 93 A CA -0.257 51.757 52.037 -0.038 0.000 1.254 93 A CB -0.996 17.994 19.000 -0.017 0.000 1.114 93 A HN 0.409 nan 8.150 nan 0.000 0.553 94 L N 1.765 122.944 121.223 -0.074 0.000 2.473 94 L HA 0.206 4.547 4.340 0.002 0.000 0.268 94 L C 1.223 178.070 176.870 -0.038 0.000 1.215 94 L CA -0.256 54.544 54.840 -0.066 0.000 0.823 94 L CB 0.806 42.803 42.059 -0.103 0.000 1.099 94 L HN 0.761 nan 8.230 nan 0.000 0.483 95 S N 0.350 116.037 115.700 -0.021 0.000 2.632 95 S HA 0.180 4.651 4.470 0.002 0.000 0.271 95 S C 0.765 175.365 174.600 -0.000 0.000 1.260 95 S CA -0.824 57.371 58.200 -0.008 0.000 1.010 95 S CB 1.684 64.885 63.200 0.000 0.000 0.965 95 S HN 0.665 nan 8.310 nan 0.000 0.534 96 K N 1.358 121.761 120.400 0.005 0.000 2.059 96 K HA -0.167 4.154 4.320 0.002 0.000 0.212 96 K C 2.076 178.697 176.600 0.034 0.000 1.050 96 K CA 1.878 58.175 56.287 0.018 0.000 0.927 96 K CB -1.205 31.308 32.500 0.021 0.000 0.714 96 K HN 0.844 nan 8.250 nan 0.000 0.447 97 G N 0.343 109.162 108.800 0.031 0.000 2.421 97 G HA2 -0.290 3.671 3.960 0.002 0.000 0.216 97 G HA3 -0.290 3.671 3.960 0.002 0.000 0.216 97 G C 1.292 176.221 174.900 0.047 0.000 1.171 97 G CA 0.925 46.049 45.100 0.040 0.000 0.775 97 G HN 0.441 nan 8.290 nan 0.000 0.543 98 Q N -0.357 119.464 119.800 0.035 0.000 2.119 98 Q HA 0.094 4.435 4.340 0.002 0.000 0.201 98 Q C 2.566 178.607 176.000 0.069 0.000 0.972 98 Q CA 0.586 56.414 55.803 0.043 0.000 0.847 98 Q CB -0.224 28.523 28.738 0.014 0.000 0.903 98 Q HN 0.383 nan 8.270 nan 0.000 0.433 99 L N 0.935 122.185 121.223 0.045 0.000 2.013 99 L HA -0.263 4.078 4.340 0.002 0.000 0.212 99 L C 2.201 179.132 176.870 0.102 0.000 1.073 99 L CA 1.703 56.582 54.840 0.066 0.000 0.753 99 L CB -0.238 41.824 42.059 0.005 0.000 0.890 99 L HN 0.092 nan 8.230 nan 0.000 0.432 100 K N -0.629 119.825 120.400 0.089 0.000 2.057 100 K HA -0.202 4.119 4.320 0.002 0.000 0.207 100 K C 2.006 178.686 176.600 0.132 0.000 1.049 100 K CA 1.694 58.062 56.287 0.135 0.000 0.931 100 K CB -0.137 32.455 32.500 0.153 0.000 0.714 100 K HN 0.430 nan 8.250 nan 0.000 0.440 101 E N 0.188 120.458 120.200 0.117 0.000 2.028 101 E HA -0.198 4.153 4.350 0.002 0.000 0.191 101 E C 1.876 178.544 176.600 0.113 0.000 0.988 101 E CA 1.154 57.616 56.400 0.102 0.000 0.799 101 E CB -0.266 29.488 29.700 0.089 0.000 0.755 101 E HN 0.226 nan 8.360 nan 0.000 0.447 102 F N 2.012 121.960 119.950 -0.005 0.000 2.065 102 F HA -0.252 4.276 4.527 0.002 0.000 0.298 102 F C 1.937 177.722 175.800 -0.024 0.000 1.112 102 F CA 1.553 59.542 58.000 -0.017 0.000 1.212 102 F CB -0.281 38.700 39.000 -0.031 0.000 0.975 102 F HN -0.092 nan 8.300 nan 0.000 0.476 103 L N -0.011 121.110 121.223 -0.171 0.000 2.046 103 L HA -0.220 4.121 4.340 0.002 0.000 0.208 103 L C 2.095 178.885 176.870 -0.133 0.000 1.077 103 L CA 1.555 56.213 54.840 -0.303 0.000 0.747 103 L CB -0.932 40.936 42.059 -0.320 0.000 0.896 103 L HN 0.088 nan 8.230 nan 0.000 0.432 104 D N 0.137 120.544 120.400 0.011 0.000 2.263 104 D HA -0.124 4.517 4.640 0.002 0.000 0.208 104 D C 2.056 178.340 176.300 -0.026 0.000 0.971 104 D CA 1.269 55.298 54.000 0.048 0.000 0.867 104 D CB 0.087 40.932 40.800 0.075 0.000 0.929 104 D HN 0.333 nan 8.370 nan 0.000 0.492 105 A N 0.105 122.873 122.820 -0.086 0.000 2.030 105 A HA 0.003 4.324 4.320 0.002 0.000 0.215 105 A C 1.773 179.265 177.584 -0.153 0.000 1.164 105 A CA 0.572 52.551 52.037 -0.098 0.000 0.697 105 A CB 0.128 19.084 19.000 -0.074 0.000 0.827 105 A HN 0.101 nan 8.150 nan 0.000 0.457 106 N N -0.829 117.713 118.700 -0.262 0.000 2.197 106 N HA 0.203 4.944 4.740 0.002 0.000 0.201 106 N C 0.991 176.400 175.510 -0.169 0.000 1.148 106 N CA 0.232 53.127 53.050 -0.257 0.000 0.883 106 N CB 0.575 38.799 38.487 -0.439 0.000 1.012 106 N HN 0.381 nan 8.380 nan 0.000 0.507 107 L N 0.803 121.951 121.223 -0.124 0.000 2.463 107 L HA 0.343 4.684 4.340 0.002 0.000 0.219 107 L C 0.984 177.838 176.870 -0.026 0.000 1.088 107 L CA 0.113 54.924 54.840 -0.049 0.000 0.849 107 L CB -0.250 41.814 42.059 0.009 0.000 1.012 107 L HN -0.057 nan 8.230 nan 0.000 0.468 108 A N 0.000 122.801 122.820 -0.032 0.000 2.254 108 A HA 0.000 4.321 4.320 0.002 0.000 0.244 108 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 108 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486