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 2h6z_1_B DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPCKMIAP ILDDIADEYQ 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 0.000 174.640 174.600 0.067 0.000 1.055 1 S CA 0.000 58.252 58.200 0.086 0.000 1.107 1 S CB 0.000 63.340 63.200 0.233 0.000 0.593 2 D N 3.191 123.602 120.400 0.019 0.000 2.249 2 D HA -0.055 4.586 4.640 0.002 0.000 0.205 2 D C 1.497 177.770 176.300 -0.045 0.000 0.962 2 D CA 0.989 54.989 54.000 0.001 0.000 0.860 2 D CB -0.157 40.646 40.800 0.005 0.000 0.955 2 D HN 0.731 nan 8.370 nan 0.000 0.505 3 K N 0.333 120.698 120.400 -0.058 0.000 2.360 3 K HA 0.221 4.542 4.320 0.002 0.000 0.196 3 K C 0.971 177.502 176.600 -0.114 0.000 1.049 3 K CA -0.262 55.982 56.287 -0.072 0.000 1.049 3 K CB 0.490 32.964 32.500 -0.043 0.000 0.881 3 K HN 0.034 nan 8.250 nan 0.000 0.542 4 I N 3.484 123.962 120.570 -0.152 0.000 2.379 4 I HA 0.154 4.325 4.170 0.002 0.000 0.290 4 I C 0.170 176.010 176.117 -0.462 0.000 1.063 4 I CA -0.735 60.431 61.300 -0.223 0.000 1.351 4 I CB 0.664 38.569 38.000 -0.158 0.000 1.410 4 I HN 0.066 nan 8.210 nan 0.000 0.505 5 I N 6.298 126.659 120.570 -0.348 0.000 2.648 5 I HA -0.009 4.162 4.170 0.002 0.000 0.284 5 I C 0.269 176.146 176.117 -0.400 0.000 1.153 5 I CA 0.014 61.099 61.300 -0.358 0.000 1.426 5 I CB 0.008 37.892 38.000 -0.194 0.000 1.381 5 I HN 0.442 nan 8.210 nan 0.000 0.571 6 H N 7.178 126.247 119.070 -0.002 0.000 2.597 6 H HA 0.460 5.017 4.556 0.002 0.000 0.303 6 H C -0.287 175.062 175.328 0.035 0.000 1.057 6 H CA -0.564 55.505 56.048 0.034 0.000 1.261 6 H CB 0.792 30.584 29.762 0.050 0.000 1.397 6 H HN 0.393 nan 8.280 nan 0.000 0.461 7 L N 2.515 123.823 121.223 0.143 0.000 2.399 7 L HA 0.398 4.739 4.340 0.002 0.000 0.265 7 L C 1.092 178.037 176.870 0.126 0.000 1.089 7 L CA -0.537 54.369 54.840 0.109 0.000 0.802 7 L CB 1.340 43.468 42.059 0.116 0.000 1.180 7 L HN 0.623 nan 8.230 nan 0.000 0.454 8 T N -4.222 110.405 114.554 0.121 0.000 2.888 8 T HA 0.282 4.633 4.350 0.002 0.000 0.288 8 T C 0.323 175.103 174.700 0.134 0.000 1.063 8 T CA -0.782 61.380 62.100 0.104 0.000 1.010 8 T CB 1.686 70.599 68.868 0.075 0.000 1.214 8 T HN 0.436 nan 8.240 nan 0.000 0.533 9 D N 0.339 120.794 120.400 0.093 0.000 2.144 9 D HA -0.060 4.582 4.640 0.002 0.000 0.199 9 D C 1.306 177.674 176.300 0.113 0.000 0.984 9 D CA 1.158 55.210 54.000 0.086 0.000 0.834 9 D CB -0.126 40.697 40.800 0.038 0.000 0.955 9 D HN 0.547 nan 8.370 nan 0.000 0.465 10 D N -0.359 120.094 120.400 0.088 0.000 2.183 10 D HA -0.077 4.564 4.640 0.002 0.000 0.203 10 D C 2.052 178.404 176.300 0.087 0.000 0.969 10 D CA 0.823 54.869 54.000 0.077 0.000 0.842 10 D CB -0.072 40.759 40.800 0.052 0.000 0.957 10 D HN 0.187 nan 8.370 nan 0.000 0.484 11 S N -0.926 114.832 115.700 0.097 0.000 2.524 11 S HA -0.009 4.462 4.470 0.002 0.000 0.216 11 S C 1.835 176.478 174.600 0.071 0.000 0.987 11 S CA -0.398 57.842 58.200 0.067 0.000 0.909 11 S CB -0.463 62.764 63.200 0.044 0.000 0.781 11 S HN 0.146 nan 8.310 nan 0.000 0.521 12 F N 3.162 123.104 119.950 -0.014 0.000 2.126 12 F HA -0.144 4.384 4.527 0.002 0.000 0.299 12 F C 2.224 177.991 175.800 -0.054 0.000 1.096 12 F CA 2.090 60.066 58.000 -0.040 0.000 1.255 12 F CB -0.389 38.616 39.000 0.008 0.000 0.997 12 F HN 0.242 nan 8.300 nan 0.000 0.479 13 D N -0.691 119.801 120.400 0.154 0.000 2.092 13 D HA -0.171 4.470 4.640 0.002 0.000 0.193 13 D C 2.032 178.298 176.300 -0.056 0.000 0.994 13 D CA 2.088 56.128 54.000 0.066 0.000 0.828 13 D CB -0.068 40.795 40.800 0.105 0.000 0.963 13 D HN 0.302 nan 8.370 nan 0.000 0.450 14 T N 0.517 115.044 114.554 -0.045 0.000 2.812 14 T HA -0.099 4.252 4.350 0.002 0.000 0.264 14 T C 1.317 175.946 174.700 -0.119 0.000 1.042 14 T CA 0.997 63.060 62.100 -0.061 0.000 1.140 14 T CB -0.129 68.719 68.868 -0.032 0.000 0.870 14 T HN 0.077 nan 8.240 nan 0.000 0.445 15 D N 0.329 120.630 120.400 -0.165 0.000 2.149 15 D HA 0.027 4.668 4.640 0.002 0.000 0.201 15 D C 2.079 178.184 176.300 -0.325 0.000 0.972 15 D CA 0.622 54.497 54.000 -0.209 0.000 0.835 15 D CB 0.014 40.700 40.800 -0.190 0.000 0.966 15 D HN 0.234 nan 8.370 nan 0.000 0.476 16 V N 0.001 119.598 119.914 -0.527 0.000 2.721 16 V HA 0.053 4.174 4.120 0.002 0.000 0.236 16 V C 2.314 178.110 176.094 -0.496 0.000 1.116 16 V CA 0.258 62.122 62.300 -0.725 0.000 1.148 16 V CB -0.068 30.822 31.823 -1.555 0.000 0.886 16 V HN 0.058 nan 8.190 nan 0.000 0.490 17 L N -0.023 120.954 121.223 -0.410 0.000 2.291 17 L HA -0.017 4.324 4.340 0.002 0.000 0.214 17 L C 1.986 178.818 176.870 -0.063 0.000 1.120 17 L CA 1.353 56.107 54.840 -0.144 0.000 0.799 17 L CB -0.437 41.623 42.059 0.003 0.000 0.925 17 L HN 0.301 nan 8.230 nan 0.000 0.446 18 K N 0.185 120.533 120.400 -0.087 0.000 2.358 18 K HA 0.280 4.601 4.320 0.002 0.000 0.197 18 K C 0.640 177.207 176.600 -0.054 0.000 1.025 18 K CA -0.182 56.077 56.287 -0.047 0.000 1.104 18 K CB 0.605 33.084 32.500 -0.036 0.000 0.855 18 K HN 0.125 nan 8.250 nan 0.000 0.531 19 A N 1.836 124.606 122.820 -0.084 0.000 2.388 19 A HA 0.117 4.438 4.320 0.002 0.000 0.257 19 A C -0.472 177.088 177.584 -0.039 0.000 1.095 19 A CA -0.294 51.700 52.037 -0.072 0.000 0.791 19 A CB 0.279 19.216 19.000 -0.106 0.000 1.029 19 A HN 0.053 nan 8.150 nan 0.000 0.489 20 D N 0.533 120.915 120.400 -0.030 0.000 2.255 20 D HA 0.539 5.180 4.640 0.002 0.000 0.249 20 D C 0.742 177.031 176.300 -0.018 0.000 1.078 20 D CA 1.657 55.648 54.000 -0.016 0.000 0.896 20 D CB 1.281 42.073 40.800 -0.013 0.000 1.194 20 D HN 1.173 nan 8.370 nan 0.000 0.429 21 G N 0.328 109.123 108.800 -0.007 0.000 2.655 21 G HA2 0.295 4.256 3.960 0.002 0.000 0.680 21 G HA3 0.295 4.256 3.960 0.002 0.000 0.680 21 G C -0.748 174.153 174.900 0.001 0.000 1.302 21 G CA -0.438 44.658 45.100 -0.006 0.000 0.872 21 G HN 0.675 nan 8.290 nan 0.000 0.540 22 A N -0.349 122.472 122.820 0.001 0.000 2.301 22 A HA 0.797 5.118 4.320 0.002 0.000 0.298 22 A C 0.185 177.773 177.584 0.007 0.000 1.185 22 A CA -0.218 51.826 52.037 0.011 0.000 0.830 22 A CB 0.366 19.361 19.000 -0.008 0.000 1.112 22 A HN 1.218 nan 8.150 nan 0.000 0.508 23 I N 2.736 123.329 120.570 0.038 0.000 2.478 23 I HA 0.215 4.386 4.170 0.002 0.000 0.287 23 I C -1.006 175.162 176.117 0.085 0.000 1.042 23 I CA -0.644 60.663 61.300 0.012 0.000 1.067 23 I CB 1.951 39.903 38.000 -0.080 0.000 1.233 23 I HN 0.548 nan 8.210 nan 0.000 0.431 24 L N 8.549 129.799 121.223 0.045 0.000 2.268 24 L HA 0.417 4.758 4.340 0.002 0.000 0.289 24 L C -0.430 176.464 176.870 0.041 0.000 1.064 24 L CA -0.137 54.753 54.840 0.083 0.000 0.824 24 L CB 1.030 43.122 42.059 0.055 0.000 1.202 24 L HN 0.293 nan 8.230 nan 0.000 0.433 25 V N 4.161 124.128 119.914 0.088 0.000 2.498 25 V HA 0.261 4.382 4.120 0.002 0.000 0.279 25 V C -0.236 175.796 176.094 -0.103 0.000 1.048 25 V CA -0.543 61.716 62.300 -0.067 0.000 0.967 25 V CB 1.404 33.171 31.823 -0.093 0.000 0.988 25 V HN 0.723 nan 8.190 nan 0.000 0.473 26 D N 4.043 124.347 120.400 -0.159 0.000 2.441 26 D HA 0.363 5.004 4.640 0.002 0.000 0.231 26 D C -0.833 175.464 176.300 -0.004 0.000 1.073 26 D CA -0.360 53.621 54.000 -0.031 0.000 0.850 26 D CB 0.522 41.303 40.800 -0.031 0.000 1.062 26 D HN 0.252 nan 8.370 nan 0.000 0.524 27 F N 5.034 125.097 119.950 0.188 0.000 2.424 27 F HA 0.440 4.968 4.527 0.002 0.000 0.356 27 F C 0.238 176.155 175.800 0.196 0.000 1.110 27 F CA -0.459 57.648 58.000 0.178 0.000 1.161 27 F CB 0.617 39.680 39.000 0.104 0.000 1.115 27 F HN 0.296 nan 8.300 nan 0.000 0.507 28 W N 2.456 123.792 121.300 0.061 0.000 3.074 28 W HA 0.868 5.528 4.660 0.001 0.000 0.332 28 W C -2.085 174.324 176.519 -0.183 0.000 1.253 28 W CA -1.763 55.527 57.345 -0.091 0.000 1.180 28 W CB 1.291 30.698 29.460 -0.089 0.000 1.445 28 W HN 0.703 nan 8.180 nan 0.000 0.573 29 A N 0.919 123.467 122.820 -0.453 0.000 2.606 29 A HA 0.448 4.769 4.320 0.002 0.000 0.293 29 A C 0.309 177.585 177.584 -0.512 0.000 1.082 29 A CA -0.016 51.505 52.037 -0.860 0.000 0.685 29 A CB 1.905 20.259 19.000 -1.077 0.000 1.284 29 A HN 0.728 nan 8.150 nan 0.000 0.408 30 E N 0.729 120.713 120.200 -0.359 0.000 2.160 30 E HA -0.157 4.194 4.350 0.002 0.000 0.195 30 E C 1.476 178.089 176.600 0.022 0.000 0.991 30 E CA 2.643 59.053 56.400 0.017 0.000 0.810 30 E CB -0.094 29.649 29.700 0.072 0.000 0.742 30 E HN 0.770 nan 8.360 nan 0.000 0.466 31 W N -0.618 120.715 121.300 0.054 0.000 2.800 31 W HA 0.165 4.825 4.660 0.001 0.000 0.249 31 W C 0.282 176.838 176.519 0.062 0.000 1.294 31 W CA -0.080 57.292 57.345 0.045 0.000 1.402 31 W CB -1.256 28.214 29.460 0.016 0.000 1.126 31 W HN 0.087 nan 8.180 nan 0.000 0.652 32 C N 4.117 123.192 119.300 -0.374 0.000 2.416 32 C HA 0.540 5.001 4.460 0.002 0.000 0.355 32 C C 2.149 177.114 174.990 -0.041 0.000 1.211 32 C CA 0.502 59.358 59.018 -0.270 0.000 1.699 32 C CB -0.342 27.030 27.740 -0.612 0.000 2.310 32 C HN 0.461 nan 8.230 nan 0.000 0.539 33 G N 6.657 115.488 108.800 0.053 0.000 2.453 33 G HA2 -0.090 3.872 3.960 0.002 0.000 0.215 33 G HA3 -0.090 3.872 3.960 0.002 0.000 0.215 33 G C -0.615 174.300 174.900 0.024 0.000 1.201 33 G CA 0.987 46.116 45.100 0.049 0.000 0.784 33 G HN 0.624 nan 8.290 nan 0.000 0.545 34 P HA -0.030 nan 4.420 nan 0.000 0.218 34 P C 1.813 179.112 177.300 -0.002 0.000 1.148 34 P CA 0.845 63.951 63.100 0.011 0.000 0.822 34 P CB -0.149 31.562 31.700 0.017 0.000 0.784 35 C N -0.147 119.152 119.300 -0.001 0.000 2.413 35 C HA -0.137 4.324 4.460 0.002 0.000 0.276 35 C C 2.385 177.354 174.990 -0.035 0.000 1.248 35 C CA 1.015 60.039 59.018 0.011 0.000 1.742 35 C CB -1.397 26.385 27.740 0.069 0.000 2.017 35 C HN 0.315 nan 8.230 nan 0.000 0.481 36 K N -0.099 120.288 120.400 -0.022 0.000 2.296 36 K HA 0.008 4.329 4.320 0.002 0.000 0.200 36 K C 1.973 178.536 176.600 -0.062 0.000 1.048 36 K CA 0.879 57.130 56.287 -0.060 0.000 0.966 36 K CB -0.114 32.382 32.500 -0.007 0.000 0.754 36 K HN 0.408 nan 8.250 nan 0.000 0.466 37 M N 0.543 120.121 119.600 -0.035 0.000 2.236 37 M HA -0.020 4.461 4.480 0.002 0.000 0.266 37 M C 2.191 178.467 176.300 -0.040 0.000 1.070 37 M CA 1.171 56.453 55.300 -0.029 0.000 1.137 37 M CB -0.501 32.092 32.600 -0.011 0.000 1.378 37 M HN 0.140 nan 8.290 nan 0.000 0.426 38 I N 0.394 120.937 120.570 -0.046 0.000 2.546 38 I HA -0.173 3.998 4.170 0.002 0.000 0.255 38 I C 2.252 178.324 176.117 -0.075 0.000 1.163 38 I CA 0.667 61.938 61.300 -0.049 0.000 1.457 38 I CB -0.127 37.848 38.000 -0.041 0.000 1.092 38 I HN 0.176 nan 8.210 nan 0.000 0.434 39 A N 2.172 124.922 122.820 -0.117 0.000 1.915 39 A HA -0.210 4.111 4.320 0.002 0.000 0.220 39 A C -0.245 177.270 177.584 -0.114 0.000 1.198 39 A CA 2.281 54.218 52.037 -0.166 0.000 0.647 39 A CB -2.201 16.651 19.000 -0.246 0.000 0.825 39 A HN 0.367 nan 8.150 nan 0.000 0.456 40 P HA -0.056 nan 4.420 nan 0.000 0.222 40 P C 1.255 178.533 177.300 -0.036 0.000 1.147 40 P CA 0.754 63.822 63.100 -0.054 0.000 0.790 40 P CB -0.099 31.576 31.700 -0.041 0.000 0.780 41 I N -1.107 119.442 120.570 -0.035 0.000 2.193 41 I HA -0.204 3.967 4.170 0.002 0.000 0.240 41 I C 2.234 178.344 176.117 -0.013 0.000 1.084 41 I CA 1.231 62.522 61.300 -0.016 0.000 1.365 41 I CB -0.745 37.247 38.000 -0.014 0.000 1.064 41 I HN -0.159 nan 8.210 nan 0.000 0.410 42 L N 0.310 121.512 121.223 -0.034 0.000 2.129 42 L HA -0.272 4.069 4.340 0.002 0.000 0.212 42 L C 2.102 178.955 176.870 -0.028 0.000 1.087 42 L CA 1.157 55.975 54.840 -0.037 0.000 0.757 42 L CB -0.849 41.169 42.059 -0.068 0.000 0.896 42 L HN 0.277 nan 8.230 nan 0.000 0.434 43 D N 0.021 120.399 120.400 -0.037 0.000 2.106 43 D HA -0.234 4.407 4.640 0.002 0.000 0.191 43 D C 1.872 178.172 176.300 0.000 0.000 0.997 43 D CA 1.531 55.516 54.000 -0.025 0.000 0.834 43 D CB -0.260 40.520 40.800 -0.032 0.000 0.956 43 D HN 0.261 nan 8.370 nan 0.000 0.448 44 D N -0.086 120.319 120.400 0.009 0.000 2.123 44 D HA -0.130 4.511 4.640 0.002 0.000 0.196 44 D C 2.102 178.444 176.300 0.070 0.000 0.992 44 D CA 0.495 54.512 54.000 0.029 0.000 0.833 44 D CB -0.124 40.693 40.800 0.028 0.000 0.954 44 D HN 0.078 nan 8.370 nan 0.000 0.455 45 I N 0.926 121.548 120.570 0.087 0.000 2.252 45 I HA -0.181 3.990 4.170 0.002 0.000 0.245 45 I C 2.503 178.727 176.117 0.178 0.000 1.102 45 I CA 0.994 62.395 61.300 0.169 0.000 1.385 45 I CB -1.391 36.649 38.000 0.067 0.000 1.064 45 I HN -0.020 nan 8.210 nan 0.000 0.414 46 A N 0.317 123.182 122.820 0.075 0.000 1.986 46 A HA -0.233 4.088 4.320 0.002 0.000 0.220 46 A C 2.022 179.642 177.584 0.059 0.000 1.171 46 A CA 2.016 54.083 52.037 0.050 0.000 0.640 46 A CB -0.467 18.533 19.000 -0.000 0.000 0.811 46 A HN 0.404 nan 8.150 nan 0.000 0.451 47 D N -0.832 119.599 120.400 0.052 0.000 2.202 47 D HA -0.054 4.587 4.640 0.002 0.000 0.214 47 D C 1.906 178.217 176.300 0.019 0.000 0.967 47 D CA 1.051 55.066 54.000 0.026 0.000 0.871 47 D CB -0.385 40.420 40.800 0.009 0.000 1.020 47 D HN 0.584 nan 8.370 nan 0.000 0.474 48 E N -0.198 120.018 120.200 0.028 0.000 2.171 48 E HA -0.198 4.153 4.350 0.002 0.000 0.197 48 E C 0.887 177.358 176.600 -0.215 0.000 0.997 48 E CA 1.021 57.370 56.400 -0.085 0.000 0.810 48 E CB -0.059 29.599 29.700 -0.069 0.000 0.738 48 E HN 0.429 nan 8.360 nan 0.000 0.467 49 Y N 0.710 121.002 120.300 -0.014 0.000 2.636 49 Y HA 0.092 4.643 4.550 0.002 0.000 0.260 49 Y C 0.280 176.168 175.900 -0.020 0.000 1.177 49 Y CA -0.648 57.443 58.100 -0.016 0.000 1.209 49 Y CB 0.306 38.759 38.460 -0.012 0.000 1.166 49 Y HN -0.002 nan 8.280 nan 0.000 0.531 50 Q N -0.293 119.552 119.800 0.075 0.000 2.330 50 Q HA 0.355 4.697 4.340 0.002 0.000 0.279 50 Q C 1.208 177.221 176.000 0.021 0.000 1.024 50 Q CA 0.835 56.660 55.803 0.037 0.000 0.900 50 Q CB 0.849 29.593 28.738 0.010 0.000 1.221 50 Q HN 0.468 nan 8.270 nan 0.000 0.396 51 G N 2.442 111.252 108.800 0.017 0.000 2.336 51 G HA2 -0.354 3.608 3.960 0.002 0.000 0.233 51 G HA3 -0.354 3.608 3.960 0.002 0.000 0.233 51 G C 0.898 175.810 174.900 0.020 0.000 1.053 51 G CA 0.432 45.536 45.100 0.008 0.000 0.625 51 G HN 0.631 nan 8.290 nan 0.000 0.511 52 K N -0.749 119.680 120.400 0.049 0.000 2.348 52 K HA 0.602 4.923 4.320 0.002 0.000 0.194 52 K C 0.243 176.880 176.600 0.062 0.000 1.052 52 K CA 0.506 56.832 56.287 0.066 0.000 1.004 52 K CB 0.293 32.864 32.500 0.117 0.000 0.873 52 K HN 0.440 nan 8.250 nan 0.000 0.523 53 L N -0.199 121.064 121.223 0.066 0.000 2.506 53 L HA 0.347 4.688 4.340 0.002 0.000 0.257 53 L C -1.733 175.145 176.870 0.013 0.000 0.964 53 L CA -0.274 54.584 54.840 0.029 0.000 0.836 53 L CB 2.403 44.468 42.059 0.010 0.000 1.384 53 L HN -0.163 nan 8.230 nan 0.000 0.410 54 T N 2.595 117.139 114.554 -0.016 0.000 2.829 54 T HA 0.683 5.035 4.350 0.002 0.000 0.280 54 T C -0.717 173.955 174.700 -0.047 0.000 0.999 54 T CA -0.488 61.590 62.100 -0.038 0.000 0.983 54 T CB 1.707 70.538 68.868 -0.061 0.000 0.968 54 T HN 0.383 nan 8.240 nan 0.000 0.446 55 V N 2.069 121.949 119.914 -0.056 0.000 2.539 55 V HA 0.853 4.974 4.120 0.002 0.000 0.292 55 V C 0.188 176.221 176.094 -0.101 0.000 1.045 55 V CA -0.694 61.567 62.300 -0.065 0.000 0.945 55 V CB 1.236 33.026 31.823 -0.057 0.000 0.993 55 V HN 1.141 nan 8.190 nan 0.000 0.464 56 A N 4.395 127.154 122.820 -0.102 0.000 2.515 56 A HA 0.849 5.170 4.320 0.002 0.000 0.298 56 A C -0.873 176.663 177.584 -0.080 0.000 1.059 56 A CA -0.881 51.085 52.037 -0.118 0.000 0.698 56 A CB 1.739 20.648 19.000 -0.151 0.000 1.289 56 A HN 0.758 nan 8.150 nan 0.000 0.404 57 K N 0.565 120.962 120.400 -0.004 0.000 2.345 57 K HA 0.611 4.932 4.320 0.002 0.000 0.255 57 K C -1.775 174.937 176.600 0.187 0.000 0.934 57 K CA -0.545 55.810 56.287 0.114 0.000 0.801 57 K CB 2.448 35.053 32.500 0.174 0.000 1.137 57 K HN 0.491 nan 8.250 nan 0.000 0.424 58 L N 3.216 124.523 121.223 0.140 0.000 2.342 58 L HA 0.329 4.670 4.340 0.002 0.000 0.276 58 L C -0.817 176.062 176.870 0.015 0.000 0.997 58 L CA -0.469 54.417 54.840 0.076 0.000 0.838 58 L CB 1.159 43.181 42.059 -0.062 0.000 1.224 58 L HN 0.536 nan 8.230 nan 0.000 0.416 59 N N 4.784 123.374 118.700 -0.184 0.000 2.420 59 N HA 0.070 4.811 4.740 0.002 0.000 0.262 59 N C 1.092 176.402 175.510 -0.334 0.000 1.144 59 N CA -0.003 52.606 53.050 -0.735 0.000 0.952 59 N CB 0.965 38.984 38.487 -0.779 0.000 1.081 59 N HN 0.833 nan 8.380 nan 0.000 0.480 60 I N 0.545 120.949 120.570 -0.275 0.000 2.928 60 I HA 0.020 4.191 4.170 0.002 0.000 0.266 60 I C 0.577 176.677 176.117 -0.028 0.000 1.234 60 I CA 0.645 61.913 61.300 -0.053 0.000 1.483 60 I CB 0.120 38.152 38.000 0.054 0.000 1.097 60 I HN 0.180 nan 8.210 nan 0.000 0.455 61 D N 1.546 121.901 120.400 -0.075 0.000 2.123 61 D HA -0.145 4.496 4.640 0.002 0.000 0.200 61 D C 2.167 178.448 176.300 -0.030 0.000 0.976 61 D CA 1.382 55.381 54.000 -0.001 0.000 0.831 61 D CB -0.182 40.631 40.800 0.023 0.000 0.974 61 D HN 0.589 nan 8.370 nan 0.000 0.469 62 Q N -0.116 119.638 119.800 -0.078 0.000 2.269 62 Q HA 0.074 4.415 4.340 0.002 0.000 0.201 62 Q C 0.014 176.000 176.000 -0.023 0.000 0.946 62 Q CA 0.553 56.327 55.803 -0.049 0.000 0.877 62 Q CB 0.412 29.110 28.738 -0.065 0.000 0.963 62 Q HN 0.143 nan 8.270 nan 0.000 0.472 63 N N 0.747 119.433 118.700 -0.023 0.000 2.790 63 N HA 0.160 4.901 4.740 0.002 0.000 0.256 63 N C -2.479 173.042 175.510 0.018 0.000 1.409 63 N CA -0.922 52.132 53.050 0.006 0.000 0.799 63 N CB 1.488 39.989 38.487 0.024 0.000 1.170 63 N HN 0.059 nan 8.380 nan 0.000 0.507 64 P HA 0.153 nan 4.420 nan 0.000 0.255 64 P C 1.286 178.588 177.300 0.003 0.000 1.248 64 P CA 0.212 63.322 63.100 0.016 0.000 0.807 64 P CB 0.372 32.079 31.700 0.012 0.000 1.150 65 G N -0.267 108.531 108.800 -0.004 0.000 2.426 65 G HA2 -0.111 3.850 3.960 0.002 0.000 0.214 65 G HA3 -0.111 3.850 3.960 0.002 0.000 0.214 65 G C 1.296 176.165 174.900 -0.051 0.000 1.156 65 G CA 0.774 45.859 45.100 -0.026 0.000 0.802 65 G HN 0.147 nan 8.290 nan 0.000 0.534 66 T N 1.758 116.285 114.554 -0.046 0.000 2.732 66 T HA 0.108 4.459 4.350 0.002 0.000 0.261 66 T C 2.871 177.567 174.700 -0.006 0.000 1.040 66 T CA 1.341 63.382 62.100 -0.099 0.000 1.145 66 T CB -0.456 68.264 68.868 -0.246 0.000 0.866 66 T HN 0.312 nan 8.240 nan 0.000 0.427 67 A N 2.468 125.302 122.820 0.024 0.000 1.884 67 A HA -0.118 4.203 4.320 0.002 0.000 0.219 67 A C 0.164 177.667 177.584 -0.134 0.000 1.197 67 A CA 1.818 53.745 52.037 -0.184 0.000 0.637 67 A CB -1.834 17.017 19.000 -0.249 0.000 0.827 67 A HN 0.373 nan 8.150 nan 0.000 0.450 68 P HA -0.154 nan 4.420 nan 0.000 0.217 68 P C 1.370 178.582 177.300 -0.148 0.000 1.148 68 P CA 1.633 64.671 63.100 -0.103 0.000 0.828 68 P CB -0.162 31.490 31.700 -0.080 0.000 0.783 69 K N -2.269 117.991 120.400 -0.232 0.000 2.362 69 K HA -0.092 4.229 4.320 0.002 0.000 0.200 69 K C 1.279 177.483 176.600 -0.660 0.000 1.046 69 K CA 1.109 57.126 56.287 -0.450 0.000 0.952 69 K CB -1.292 30.847 32.500 -0.603 0.000 0.753 69 K HN 0.423 nan 8.250 nan 0.000 0.466 70 Y N -0.827 119.448 120.300 -0.041 0.000 2.531 70 Y HA 0.385 4.936 4.550 0.002 0.000 0.249 70 Y C 1.526 177.384 175.900 -0.070 0.000 1.168 70 Y CA -0.440 57.646 58.100 -0.023 0.000 1.226 70 Y CB 0.533 39.013 38.460 0.033 0.000 1.177 70 Y HN 0.256 nan 8.280 nan 0.000 0.527 71 G N 1.231 110.021 108.800 -0.016 0.000 2.176 71 G HA2 -0.316 3.645 3.960 0.002 0.000 0.252 71 G HA3 -0.316 3.645 3.960 0.002 0.000 0.252 71 G C -0.073 174.795 174.900 -0.054 0.000 1.024 71 G CA -0.075 45.005 45.100 -0.033 0.000 0.755 71 G HN 0.335 nan 8.290 nan 0.000 0.507 72 I N 0.049 120.556 120.570 -0.105 0.000 2.347 72 I HA 0.293 4.464 4.170 0.002 0.000 0.294 72 I C 1.504 177.551 176.117 -0.116 0.000 1.090 72 I CA -0.106 61.091 61.300 -0.171 0.000 1.314 72 I CB 0.837 38.585 38.000 -0.421 0.000 1.423 72 I HN 0.112 nan 8.210 nan 0.000 0.503 73 R N 4.091 124.550 120.500 -0.068 0.000 2.468 73 R HA 0.406 4.748 4.340 0.002 0.000 0.280 73 R C 0.359 176.657 176.300 -0.004 0.000 0.963 73 R CA -0.358 55.723 56.100 -0.033 0.000 1.083 73 R CB 0.800 31.086 30.300 -0.023 0.000 1.200 73 R HN 0.803 nan 8.270 nan 0.000 0.541 74 G N 0.496 109.294 108.800 -0.004 0.000 2.466 74 G HA2 0.398 4.359 3.960 0.002 0.000 0.291 74 G HA3 0.398 4.359 3.960 0.002 0.000 0.291 74 G C -1.526 173.398 174.900 0.041 0.000 1.460 74 G CA -0.850 44.279 45.100 0.047 0.000 0.791 74 G HN 0.111 nan 8.290 nan 0.000 0.505 75 I N -1.756 118.861 120.570 0.079 0.000 2.934 75 I HA 0.777 4.949 4.170 0.002 0.000 0.306 75 I C -2.330 173.814 176.117 0.045 0.000 1.110 75 I CA -2.706 58.628 61.300 0.056 0.000 1.019 75 I CB 2.448 40.465 38.000 0.027 0.000 1.227 75 I HN 0.338 nan 8.210 nan 0.000 0.434 76 P HA 0.200 nan 4.420 nan 0.000 0.271 76 P C -0.717 176.624 177.300 0.069 0.000 1.220 76 P CA 0.208 63.344 63.100 0.059 0.000 0.768 76 P CB 0.830 32.552 31.700 0.037 0.000 0.848 77 T N 3.538 118.175 114.554 0.139 0.000 2.848 77 T HA 0.495 4.846 4.350 0.002 0.000 0.285 77 T C -0.029 174.834 174.700 0.272 0.000 0.995 77 T CA -0.504 61.682 62.100 0.144 0.000 0.970 77 T CB 0.848 69.757 68.868 0.068 0.000 0.976 77 T HN 0.195 nan 8.240 nan 0.000 0.441 78 L N 3.329 124.634 121.223 0.137 0.000 2.317 78 L HA 0.746 5.087 4.340 0.002 0.000 0.281 78 L C -0.958 176.010 176.870 0.163 0.000 1.024 78 L CA -1.130 53.795 54.840 0.142 0.000 0.810 78 L CB 1.393 43.452 42.059 -0.001 0.000 1.240 78 L HN 0.328 nan 8.230 nan 0.000 0.427 79 L N 3.691 125.078 121.223 0.274 0.000 2.404 79 L HA 0.493 4.834 4.340 0.002 0.000 0.272 79 L C -1.009 175.991 176.870 0.217 0.000 0.980 79 L CA -0.391 54.586 54.840 0.228 0.000 0.836 79 L CB 1.801 44.066 42.059 0.345 0.000 1.238 79 L HN 0.442 nan 8.230 nan 0.000 0.408 80 L N 5.194 126.505 121.223 0.147 0.000 2.313 80 L HA 0.521 4.862 4.340 0.002 0.000 0.282 80 L C -1.133 175.696 176.870 -0.069 0.000 1.092 80 L CA 0.679 55.597 54.840 0.130 0.000 0.831 80 L CB 0.194 42.343 42.059 0.151 0.000 1.159 80 L HN 0.467 nan 8.230 nan 0.000 0.442 81 F N 4.289 124.236 119.950 -0.005 0.000 2.492 81 F HA 0.582 5.111 4.527 0.002 0.000 0.327 81 F C 0.096 175.874 175.800 -0.036 0.000 1.079 81 F CA -0.654 57.329 58.000 -0.028 0.000 0.967 81 F CB 1.639 40.596 39.000 -0.071 0.000 1.169 81 F HN 0.287 nan 8.300 nan 0.000 0.472 82 K N 1.814 122.295 120.400 0.134 0.000 2.578 82 K HA 0.289 4.610 4.320 0.002 0.000 0.250 82 K C -0.998 175.647 176.600 0.074 0.000 0.955 82 K CA -0.842 55.486 56.287 0.069 0.000 0.825 82 K CB 1.264 33.774 32.500 0.018 0.000 1.151 82 K HN 0.567 nan 8.250 nan 0.000 0.432 83 N N 2.052 120.785 118.700 0.055 0.000 2.725 83 N HA -0.206 4.535 4.740 0.002 0.000 0.251 83 N C 0.504 176.058 175.510 0.074 0.000 1.031 83 N CA 1.608 54.685 53.050 0.045 0.000 0.720 83 N CB -1.170 37.336 38.487 0.032 0.000 0.930 83 N HN 1.069 nan 8.380 nan 0.000 0.543 84 G N -1.730 107.130 108.800 0.100 0.000 2.155 84 G HA2 -0.327 3.634 3.960 0.002 0.000 0.257 84 G HA3 -0.327 3.634 3.960 0.002 0.000 0.257 84 G C -0.285 174.787 174.900 0.287 0.000 0.983 84 G CA 0.660 45.843 45.100 0.139 0.000 0.676 84 G HN 0.487 nan 8.290 nan 0.000 0.528 85 E N -0.301 120.065 120.200 0.276 0.000 2.238 85 E HA 0.477 4.828 4.350 0.002 0.000 0.267 85 E C 0.385 177.003 176.600 0.030 0.000 0.887 85 E CA -0.860 55.659 56.400 0.199 0.000 0.769 85 E CB 2.368 32.127 29.700 0.099 0.000 1.187 85 E HN 0.083 nan 8.360 nan 0.000 0.416 86 V N 2.433 122.223 119.914 -0.206 0.000 2.557 86 V HA -0.061 4.060 4.120 0.002 0.000 0.301 86 V C 1.122 177.090 176.094 -0.209 0.000 1.026 86 V CA 1.164 63.159 62.300 -0.509 0.000 1.137 86 V CB 0.761 32.358 31.823 -0.377 0.000 0.917 86 V HN 0.879 nan 8.190 nan 0.000 0.484 87 A N 4.195 126.898 122.820 -0.195 0.000 2.085 87 A HA 0.758 5.079 4.320 0.002 0.000 0.208 87 A C 0.898 178.448 177.584 -0.056 0.000 1.191 87 A CA 0.784 52.768 52.037 -0.088 0.000 0.799 87 A CB 0.286 19.243 19.000 -0.071 0.000 0.877 87 A HN 1.203 nan 8.150 nan 0.000 0.473 88 A N -1.242 121.557 122.820 -0.036 0.000 2.572 88 A HA 0.595 4.916 4.320 0.002 0.000 0.295 88 A C -0.164 177.455 177.584 0.060 0.000 1.072 88 A CA -0.370 51.702 52.037 0.058 0.000 0.691 88 A CB 0.020 19.132 19.000 0.186 0.000 1.291 88 A HN 0.125 nan 8.150 nan 0.000 0.404 89 T N 2.620 117.216 114.554 0.070 0.000 2.946 89 T HA 0.212 4.564 4.350 0.002 0.000 0.312 89 T C 0.594 175.304 174.700 0.017 0.000 1.066 89 T CA 0.483 62.603 62.100 0.033 0.000 1.138 89 T CB -0.034 68.852 68.868 0.030 0.000 1.014 89 T HN 0.716 nan 8.240 nan 0.000 0.544 90 K N 1.438 121.827 120.400 -0.018 0.000 2.485 90 K HA 0.313 4.634 4.320 0.002 0.000 0.277 90 K C 0.056 176.592 176.600 -0.106 0.000 0.990 90 K CA -0.749 55.513 56.287 -0.042 0.000 0.994 90 K CB 0.194 32.676 32.500 -0.029 0.000 0.906 90 K HN 0.415 nan 8.250 nan 0.000 0.488 91 V N -1.174 118.632 119.914 -0.180 0.000 3.113 91 V HA 0.757 4.878 4.120 0.002 0.000 0.316 91 V C 0.365 176.375 176.094 -0.139 0.000 1.125 91 V CA -0.435 61.720 62.300 -0.243 0.000 1.026 91 V CB 1.456 32.953 31.823 -0.544 0.000 1.080 91 V HN 0.942 nan 8.190 nan 0.000 0.444 92 G N -0.297 108.433 108.800 -0.117 0.000 2.641 92 G HA2 0.604 4.565 3.960 0.002 0.000 0.239 92 G HA3 0.604 4.565 3.960 0.002 0.000 0.239 92 G C 0.165 175.029 174.900 -0.060 0.000 1.402 92 G CA -0.509 44.556 45.100 -0.059 0.000 1.046 92 G HN 1.676 nan 8.290 nan 0.000 0.565 93 A N 0.046 122.847 122.820 -0.032 0.000 2.655 93 A HA 0.465 4.786 4.320 0.002 0.000 0.297 93 A C 0.437 177.999 177.584 -0.038 0.000 1.461 93 A CA -0.091 51.930 52.037 -0.028 0.000 1.146 93 A CB -0.956 18.037 19.000 -0.011 0.000 1.108 93 A HN 0.415 nan 8.150 nan 0.000 0.550 94 L N 2.388 123.576 121.223 -0.058 0.000 2.417 94 L HA 0.231 4.572 4.340 0.002 0.000 0.268 94 L C 1.287 178.143 176.870 -0.023 0.000 1.158 94 L CA -0.364 54.446 54.840 -0.051 0.000 0.819 94 L CB 1.107 43.119 42.059 -0.078 0.000 1.112 94 L HN 0.827 nan 8.230 nan 0.000 0.458 95 S N 1.312 117.007 115.700 -0.008 0.000 2.624 95 S HA 0.115 4.587 4.470 0.002 0.000 0.263 95 S C 0.877 175.486 174.600 0.014 0.000 1.287 95 S CA -0.628 57.574 58.200 0.003 0.000 0.990 95 S CB 1.280 64.485 63.200 0.008 0.000 0.950 95 S HN 0.667 nan 8.310 nan 0.000 0.561 96 K N 0.797 121.209 120.400 0.020 0.000 2.063 96 K HA -0.116 4.205 4.320 0.002 0.000 0.208 96 K C 2.134 178.765 176.600 0.052 0.000 1.048 96 K CA 1.524 57.833 56.287 0.037 0.000 0.928 96 K CB -1.171 31.350 32.500 0.035 0.000 0.713 96 K HN 0.834 nan 8.250 nan 0.000 0.442 97 G N 0.642 109.468 108.800 0.043 0.000 2.433 97 G HA2 -0.282 3.679 3.960 0.002 0.000 0.216 97 G HA3 -0.282 3.679 3.960 0.002 0.000 0.216 97 G C 1.295 176.229 174.900 0.057 0.000 1.186 97 G CA 0.704 45.833 45.100 0.048 0.000 0.779 97 G HN 0.394 nan 8.290 nan 0.000 0.543 98 Q N -0.634 119.194 119.800 0.046 0.000 2.167 98 Q HA 0.044 4.385 4.340 0.002 0.000 0.202 98 Q C 2.408 178.459 176.000 0.085 0.000 0.970 98 Q CA 0.665 56.499 55.803 0.052 0.000 0.855 98 Q CB -0.201 28.550 28.738 0.021 0.000 0.911 98 Q HN 0.383 nan 8.270 nan 0.000 0.438 99 L N 1.006 122.272 121.223 0.071 0.000 2.056 99 L HA -0.140 4.201 4.340 0.002 0.000 0.207 99 L C 1.698 178.638 176.870 0.115 0.000 1.078 99 L CA 1.839 56.738 54.840 0.099 0.000 0.749 99 L CB -0.218 41.868 42.059 0.047 0.000 0.901 99 L HN -0.014 nan 8.230 nan 0.000 0.433 100 K N -0.529 119.937 120.400 0.111 0.000 2.026 100 K HA -0.194 4.127 4.320 0.002 0.000 0.208 100 K C 1.980 178.655 176.600 0.125 0.000 1.048 100 K CA 1.790 58.170 56.287 0.155 0.000 0.929 100 K CB -0.167 32.444 32.500 0.185 0.000 0.713 100 K HN 0.382 nan 8.250 nan 0.000 0.439 101 E N 0.110 120.376 120.200 0.111 0.000 2.049 101 E HA -0.230 4.121 4.350 0.002 0.000 0.198 101 E C 1.818 178.477 176.600 0.100 0.000 1.007 101 E CA 1.579 58.036 56.400 0.095 0.000 0.809 101 E CB -0.199 29.555 29.700 0.090 0.000 0.749 101 E HN 0.259 nan 8.360 nan 0.000 0.450 102 F N 1.218 121.159 119.950 -0.015 0.000 2.102 102 F HA -0.180 4.348 4.527 0.002 0.000 0.298 102 F C 1.832 177.602 175.800 -0.051 0.000 1.105 102 F CA 1.360 59.341 58.000 -0.031 0.000 1.239 102 F CB -0.213 38.764 39.000 -0.038 0.000 0.991 102 F HN -0.077 nan 8.300 nan 0.000 0.474 103 L N 0.095 121.165 121.223 -0.255 0.000 2.027 103 L HA -0.203 4.138 4.340 0.002 0.000 0.206 103 L C 2.057 178.793 176.870 -0.224 0.000 1.074 103 L CA 1.509 56.103 54.840 -0.411 0.000 0.745 103 L CB -0.892 40.866 42.059 -0.503 0.000 0.898 103 L HN 0.068 nan 8.230 nan 0.000 0.433 104 D N 0.158 120.530 120.400 -0.048 0.000 2.309 104 D HA -0.113 4.528 4.640 0.002 0.000 0.212 104 D C 1.999 178.275 176.300 -0.041 0.000 0.968 104 D CA 1.217 55.230 54.000 0.021 0.000 0.882 104 D CB 0.100 40.947 40.800 0.078 0.000 0.918 104 D HN 0.328 nan 8.370 nan 0.000 0.503 105 A N 0.047 122.808 122.820 -0.097 0.000 2.081 105 A HA 0.013 4.334 4.320 0.002 0.000 0.214 105 A C 1.800 179.294 177.584 -0.149 0.000 1.158 105 A CA 0.512 52.492 52.037 -0.096 0.000 0.724 105 A CB 0.182 19.144 19.000 -0.063 0.000 0.826 105 A HN 0.070 nan 8.150 nan 0.000 0.463 106 N N -1.062 117.484 118.700 -0.257 0.000 2.210 106 N HA 0.227 4.968 4.740 0.002 0.000 0.203 106 N C 1.222 176.613 175.510 -0.198 0.000 1.175 106 N CA 0.241 53.126 53.050 -0.274 0.000 0.894 106 N CB 0.527 38.719 38.487 -0.491 0.000 1.041 106 N HN 0.377 nan 8.380 nan 0.000 0.506 107 L N 0.916 122.042 121.223 -0.163 0.000 2.269 107 L HA 0.342 4.683 4.340 0.002 0.000 0.200 107 L C 1.018 177.864 176.870 -0.040 0.000 1.069 107 L CA 0.399 55.188 54.840 -0.084 0.000 0.804 107 L CB -0.423 41.608 42.059 -0.046 0.000 0.987 107 L HN -0.042 nan 8.230 nan 0.000 0.468 108 A N 0.000 122.803 122.820 -0.028 0.000 2.254 108 A HA 0.000 4.321 4.320 0.002 0.000 0.244 108 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 108 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486