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 2h74_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEKIIHLTDD 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 0.000 174.610 174.600 0.017 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.281 63.200 0.134 0.000 0.593 2 E N 1.659 121.846 120.200 -0.020 0.000 2.201 2 E HA 0.249 4.601 4.350 0.004 0.000 0.193 2 E C 1.472 178.059 176.600 -0.021 0.000 0.957 2 E CA 0.503 56.900 56.400 -0.005 0.000 0.858 2 E CB 0.212 29.908 29.700 -0.008 0.000 0.816 2 E HN 0.248 nan 8.360 nan 0.000 0.475 3 K N 0.323 120.695 120.400 -0.048 0.000 2.373 3 K HA 0.187 4.509 4.320 0.004 0.000 0.202 3 K C -0.287 176.251 176.600 -0.103 0.000 1.025 3 K CA -0.107 56.146 56.287 -0.056 0.000 1.115 3 K CB 0.708 33.184 32.500 -0.039 0.000 0.858 3 K HN 0.065 nan 8.250 nan 0.000 0.525 4 I N 2.510 122.980 120.570 -0.167 0.000 2.416 4 I HA 0.128 4.300 4.170 0.004 0.000 0.288 4 I C 0.618 176.496 176.117 -0.398 0.000 1.051 4 I CA -0.439 60.689 61.300 -0.287 0.000 1.375 4 I CB 0.126 37.897 38.000 -0.382 0.000 1.407 4 I HN -0.047 nan 8.210 nan 0.000 0.516 5 I N 6.601 126.994 120.570 -0.294 0.000 2.556 5 I HA 0.028 4.201 4.170 0.004 0.000 0.284 5 I C 0.136 176.063 176.117 -0.316 0.000 1.114 5 I CA -0.079 61.078 61.300 -0.237 0.000 1.418 5 I CB 0.035 37.941 38.000 -0.156 0.000 1.394 5 I HN 0.458 nan 8.210 nan 0.000 0.552 6 H N 6.274 125.332 119.070 -0.020 0.000 2.597 6 H HA 0.461 5.019 4.556 0.003 0.000 0.303 6 H C -0.381 174.959 175.328 0.019 0.000 1.057 6 H CA -0.475 55.582 56.048 0.015 0.000 1.261 6 H CB 0.748 30.529 29.762 0.031 0.000 1.397 6 H HN 0.404 nan 8.280 nan 0.000 0.461 7 L N 2.252 123.544 121.223 0.115 0.000 2.454 7 L HA 0.473 4.815 4.340 0.004 0.000 0.256 7 L C 0.901 177.846 176.870 0.124 0.000 1.136 7 L CA -0.518 54.376 54.840 0.090 0.000 0.804 7 L CB 1.152 43.263 42.059 0.087 0.000 1.181 7 L HN 0.676 nan 8.230 nan 0.000 0.469 8 T N -4.744 109.886 114.554 0.127 0.000 2.831 8 T HA 0.279 4.632 4.350 0.004 0.000 0.287 8 T C 0.264 175.056 174.700 0.154 0.000 1.070 8 T CA -0.731 61.439 62.100 0.116 0.000 1.010 8 T CB 1.539 70.455 68.868 0.080 0.000 1.264 8 T HN 0.423 nan 8.240 nan 0.000 0.532 9 D N 0.269 120.733 120.400 0.105 0.000 2.149 9 D HA -0.024 4.619 4.640 0.004 0.000 0.201 9 D C 1.339 177.710 176.300 0.118 0.000 0.972 9 D CA 1.092 55.149 54.000 0.096 0.000 0.835 9 D CB -0.111 40.718 40.800 0.048 0.000 0.966 9 D HN 0.538 nan 8.370 nan 0.000 0.476 10 D N -0.351 120.105 120.400 0.093 0.000 2.183 10 D HA -0.077 4.566 4.640 0.004 0.000 0.203 10 D C 1.971 178.324 176.300 0.089 0.000 0.969 10 D CA 0.785 54.833 54.000 0.080 0.000 0.842 10 D CB -0.096 40.737 40.800 0.054 0.000 0.957 10 D HN 0.179 nan 8.370 nan 0.000 0.484 11 S N -0.954 114.805 115.700 0.098 0.000 2.535 11 S HA 0.023 4.495 4.470 0.004 0.000 0.214 11 S C 1.721 176.363 174.600 0.071 0.000 0.980 11 S CA -0.488 57.752 58.200 0.068 0.000 0.907 11 S CB -0.414 62.812 63.200 0.043 0.000 0.790 11 S HN 0.116 nan 8.310 nan 0.000 0.510 12 F N 2.865 122.810 119.950 -0.009 0.000 2.126 12 F HA -0.075 4.453 4.527 0.002 0.000 0.299 12 F C 1.950 177.722 175.800 -0.045 0.000 1.096 12 F CA 1.933 59.914 58.000 -0.032 0.000 1.255 12 F CB -0.522 38.489 39.000 0.018 0.000 0.997 12 F HN 0.310 nan 8.300 nan 0.000 0.479 13 D N -0.852 119.658 120.400 0.183 0.000 2.108 13 D HA -0.215 4.427 4.640 0.004 0.000 0.190 13 D C 2.151 178.428 176.300 -0.038 0.000 0.995 13 D CA 2.475 56.525 54.000 0.084 0.000 0.834 13 D CB -0.343 40.519 40.800 0.103 0.000 0.967 13 D HN 0.229 nan 8.370 nan 0.000 0.446 14 T N -0.090 114.447 114.554 -0.029 0.000 2.708 14 T HA -0.139 4.213 4.350 0.004 0.000 0.266 14 T C 1.276 175.908 174.700 -0.113 0.000 1.037 14 T CA 1.514 63.583 62.100 -0.052 0.000 1.146 14 T CB -0.396 68.456 68.868 -0.027 0.000 0.865 14 T HN 0.171 nan 8.240 nan 0.000 0.435 15 D N 0.077 120.380 120.400 -0.162 0.000 2.178 15 D HA -0.001 4.642 4.640 0.004 0.000 0.202 15 D C 2.001 178.094 176.300 -0.345 0.000 0.974 15 D CA 0.704 54.570 54.000 -0.222 0.000 0.841 15 D CB 0.040 40.708 40.800 -0.219 0.000 0.953 15 D HN 0.277 nan 8.370 nan 0.000 0.478 16 V N -0.242 119.357 119.914 -0.524 0.000 2.948 16 V HA 0.064 4.186 4.120 0.004 0.000 0.234 16 V C 2.334 178.151 176.094 -0.461 0.000 1.205 16 V CA 0.038 61.909 62.300 -0.716 0.000 1.234 16 V CB 0.060 30.959 31.823 -1.539 0.000 1.020 16 V HN 0.053 nan 8.190 nan 0.000 0.491 17 L N 0.196 121.218 121.223 -0.334 0.000 2.141 17 L HA -0.027 4.315 4.340 0.004 0.000 0.209 17 L C 2.022 178.872 176.870 -0.034 0.000 1.094 17 L CA 1.304 56.095 54.840 -0.082 0.000 0.763 17 L CB -0.414 41.682 42.059 0.062 0.000 0.908 17 L HN 0.312 nan 8.230 nan 0.000 0.437 18 K N 0.063 120.425 120.400 -0.064 0.000 2.358 18 K HA 0.285 4.607 4.320 0.004 0.000 0.197 18 K C 0.532 177.103 176.600 -0.048 0.000 1.025 18 K CA -0.004 56.263 56.287 -0.035 0.000 1.104 18 K CB 0.647 33.133 32.500 -0.022 0.000 0.855 18 K HN 0.069 nan 8.250 nan 0.000 0.531 19 A N 3.319 126.089 122.820 -0.082 0.000 2.477 19 A HA 0.024 4.346 4.320 0.004 0.000 0.246 19 A C 0.152 177.715 177.584 -0.035 0.000 1.078 19 A CA -0.263 51.732 52.037 -0.071 0.000 0.770 19 A CB 0.047 18.983 19.000 -0.107 0.000 1.011 19 A HN 0.297 nan 8.150 nan 0.000 0.494 20 D N 2.150 122.536 120.400 -0.025 0.000 2.453 20 D HA 0.458 5.100 4.640 0.004 0.000 0.223 20 D C 0.417 176.713 176.300 -0.007 0.000 1.183 20 D CA 0.697 54.691 54.000 -0.010 0.000 0.933 20 D CB 0.008 40.803 40.800 -0.009 0.000 1.038 20 D HN 1.152 nan 8.370 nan 0.000 0.513 21 G N 1.019 109.820 108.800 0.002 0.000 2.316 21 G HA2 0.362 4.325 3.960 0.004 0.000 0.349 21 G HA3 0.362 4.325 3.960 0.004 0.000 0.349 21 G C -1.432 173.477 174.900 0.015 0.000 1.274 21 G CA -0.447 44.657 45.100 0.007 0.000 1.018 21 G HN 0.791 nan 8.290 nan 0.000 0.486 22 A N -0.127 122.703 122.820 0.018 0.000 2.289 22 A HA 0.719 5.041 4.320 0.004 0.000 0.298 22 A C 0.031 177.628 177.584 0.021 0.000 1.208 22 A CA -0.360 51.696 52.037 0.031 0.000 0.845 22 A CB 0.245 19.259 19.000 0.024 0.000 1.125 22 A HN 0.946 nan 8.150 nan 0.000 0.517 23 I N 2.914 123.512 120.570 0.047 0.000 2.433 23 I HA 0.289 4.461 4.170 0.004 0.000 0.292 23 I C -0.752 175.412 176.117 0.078 0.000 1.001 23 I CA -0.601 60.703 61.300 0.007 0.000 1.119 23 I CB 1.571 39.511 38.000 -0.100 0.000 1.289 23 I HN 0.580 nan 8.210 nan 0.000 0.438 24 L N 7.900 129.136 121.223 0.022 0.000 2.264 24 L HA 0.441 4.783 4.340 0.004 0.000 0.287 24 L C -0.616 176.261 176.870 0.012 0.000 1.039 24 L CA -0.239 54.631 54.840 0.049 0.000 0.829 24 L CB 1.115 43.174 42.059 0.001 0.000 1.211 24 L HN 0.291 nan 8.230 nan 0.000 0.427 25 V N 4.145 124.109 119.914 0.083 0.000 2.394 25 V HA 0.331 4.453 4.120 0.004 0.000 0.282 25 V C -0.454 175.601 176.094 -0.065 0.000 1.031 25 V CA -0.595 61.679 62.300 -0.042 0.000 0.881 25 V CB 1.520 33.340 31.823 -0.006 0.000 0.982 25 V HN 0.721 nan 8.190 nan 0.000 0.451 26 D N 4.276 124.584 120.400 -0.153 0.000 2.392 26 D HA 0.362 5.004 4.640 0.004 0.000 0.228 26 D C -0.813 175.460 176.300 -0.045 0.000 1.074 26 D CA -0.313 53.654 54.000 -0.056 0.000 0.838 26 D CB 0.596 41.337 40.800 -0.098 0.000 1.067 26 D HN 0.251 nan 8.370 nan 0.000 0.511 27 F N 5.226 125.287 119.950 0.184 0.000 2.411 27 F HA 0.436 4.965 4.527 0.003 0.000 0.355 27 F C 0.240 176.166 175.800 0.210 0.000 1.117 27 F CA -0.423 57.689 58.000 0.187 0.000 1.139 27 F CB 0.573 39.638 39.000 0.109 0.000 1.120 27 F HN 0.320 nan 8.300 nan 0.000 0.493 28 W N 2.325 123.651 121.300 0.043 0.000 2.988 28 W HA 0.873 5.535 4.660 0.003 0.000 0.355 28 W C -2.060 174.344 176.519 -0.193 0.000 1.233 28 W CA -1.825 55.462 57.345 -0.098 0.000 1.176 28 W CB 1.252 30.647 29.460 -0.108 0.000 1.477 28 W HN 0.676 nan 8.180 nan 0.000 0.582 29 A N 0.509 122.975 122.820 -0.589 0.000 2.606 29 A HA 0.464 4.786 4.320 0.004 0.000 0.293 29 A C 0.269 177.404 177.584 -0.750 0.000 1.082 29 A CA 0.023 51.435 52.037 -1.042 0.000 0.685 29 A CB 1.908 20.149 19.000 -1.265 0.000 1.284 29 A HN 0.709 nan 8.150 nan 0.000 0.408 30 E N 0.711 120.533 120.200 -0.630 0.000 2.110 30 E HA -0.138 4.214 4.350 0.004 0.000 0.193 30 E C 1.454 178.027 176.600 -0.045 0.000 0.988 30 E CA 2.500 58.816 56.400 -0.140 0.000 0.804 30 E CB -0.089 29.580 29.700 -0.052 0.000 0.745 30 E HN 0.766 nan 8.360 nan 0.000 0.458 31 W N -0.494 120.826 121.300 0.033 0.000 3.077 31 W HA 0.156 4.818 4.660 0.003 0.000 0.245 31 W C 0.125 176.680 176.519 0.059 0.000 1.316 31 W CA -0.140 57.228 57.345 0.038 0.000 1.537 31 W CB -1.245 28.222 29.460 0.011 0.000 1.131 31 W HN 0.108 nan 8.180 nan 0.000 0.695 32 C N 3.484 122.699 119.300 -0.142 0.000 2.225 32 C HA 0.616 5.078 4.460 0.004 0.000 0.328 32 C C 2.050 177.064 174.990 0.040 0.000 1.187 32 C CA 0.340 59.308 59.018 -0.084 0.000 1.665 32 C CB -0.038 27.392 27.740 -0.518 0.000 2.253 32 C HN 0.431 nan 8.230 nan 0.000 0.497 33 G N 6.310 115.173 108.800 0.105 0.000 2.421 33 G HA2 -0.060 3.902 3.960 0.004 0.000 0.216 33 G HA3 -0.060 3.902 3.960 0.004 0.000 0.216 33 G C -0.620 174.308 174.900 0.046 0.000 1.171 33 G CA 0.949 46.095 45.100 0.077 0.000 0.775 33 G HN 0.635 nan 8.290 nan 0.000 0.543 34 P HA -0.032 nan 4.420 nan 0.000 0.216 34 P C 1.855 179.158 177.300 0.005 0.000 1.150 34 P CA 0.878 63.991 63.100 0.022 0.000 0.837 34 P CB -0.160 31.557 31.700 0.029 0.000 0.786 35 C N -0.115 119.195 119.300 0.016 0.000 2.413 35 C HA -0.128 4.334 4.460 0.004 0.000 0.276 35 C C 2.478 177.449 174.990 -0.032 0.000 1.248 35 C CA 0.925 59.957 59.018 0.025 0.000 1.742 35 C CB -1.373 26.440 27.740 0.122 0.000 2.017 35 C HN 0.303 nan 8.230 nan 0.000 0.481 36 K N 0.271 120.669 120.400 -0.003 0.000 2.155 36 K HA -0.084 4.238 4.320 0.004 0.000 0.203 36 K C 2.075 178.643 176.600 -0.054 0.000 1.052 36 K CA 1.084 57.348 56.287 -0.038 0.000 0.948 36 K CB -0.325 32.185 32.500 0.017 0.000 0.728 36 K HN 0.571 nan 8.250 nan 0.000 0.448 37 M N 1.666 121.248 119.600 -0.029 0.000 2.149 37 M HA -0.140 4.342 4.480 0.004 0.000 0.261 37 M C 1.996 178.265 176.300 -0.052 0.000 1.064 37 M CA 1.632 56.914 55.300 -0.030 0.000 1.102 37 M CB -0.148 32.445 32.600 -0.013 0.000 1.369 37 M HN 0.201 nan 8.290 nan 0.000 0.408 38 I N -1.994 118.535 120.570 -0.068 0.000 3.251 38 I HA 0.131 4.304 4.170 0.004 0.000 0.277 38 I C 2.128 178.171 176.117 -0.123 0.000 1.268 38 I CA 0.826 62.074 61.300 -0.086 0.000 1.449 38 I CB -0.693 37.257 38.000 -0.084 0.000 1.083 38 I HN 0.224 nan 8.210 nan 0.000 0.464 39 A N 2.540 125.264 122.820 -0.160 0.000 1.883 39 A HA -0.034 4.288 4.320 0.004 0.000 0.217 39 A C 0.271 177.764 177.584 -0.152 0.000 1.186 39 A CA 1.720 53.626 52.037 -0.218 0.000 0.624 39 A CB -1.976 16.858 19.000 -0.278 0.000 0.822 39 A HN 0.416 nan 8.150 nan 0.000 0.444 40 P HA -0.088 nan 4.420 nan 0.000 0.220 40 P C 1.256 178.518 177.300 -0.063 0.000 1.148 40 P CA 0.830 63.886 63.100 -0.074 0.000 0.803 40 P CB -0.088 31.581 31.700 -0.052 0.000 0.782 41 I N -1.501 119.029 120.570 -0.068 0.000 2.353 41 I HA -0.164 4.009 4.170 0.004 0.000 0.248 41 I C 2.182 178.263 176.117 -0.060 0.000 1.119 41 I CA 1.021 62.290 61.300 -0.052 0.000 1.417 41 I CB -0.468 37.502 38.000 -0.051 0.000 1.078 41 I HN -0.119 nan 8.210 nan 0.000 0.421 42 L N 0.280 121.447 121.223 -0.092 0.000 2.131 42 L HA -0.221 4.121 4.340 0.004 0.000 0.210 42 L C 2.056 178.874 176.870 -0.088 0.000 1.092 42 L CA 1.068 55.845 54.840 -0.106 0.000 0.759 42 L CB -0.648 41.319 42.059 -0.153 0.000 0.903 42 L HN 0.278 nan 8.230 nan 0.000 0.435 43 D N 0.159 120.510 120.400 -0.081 0.000 2.117 43 D HA -0.182 4.461 4.640 0.004 0.000 0.197 43 D C 2.069 178.353 176.300 -0.028 0.000 0.987 43 D CA 1.216 55.181 54.000 -0.059 0.000 0.829 43 D CB -0.048 40.719 40.800 -0.054 0.000 0.961 43 D HN 0.422 nan 8.370 nan 0.000 0.460 44 E N 0.166 120.356 120.200 -0.016 0.000 2.072 44 E HA -0.113 4.239 4.350 0.004 0.000 0.191 44 E C 2.183 178.815 176.600 0.053 0.000 0.985 44 E CA 0.371 56.779 56.400 0.013 0.000 0.801 44 E CB 0.132 29.840 29.700 0.014 0.000 0.750 44 E HN 0.216 nan 8.360 nan 0.000 0.452 45 I N 1.369 121.967 120.570 0.046 0.000 2.202 45 I HA -0.219 3.953 4.170 0.004 0.000 0.242 45 I C 2.587 178.777 176.117 0.120 0.000 1.091 45 I CA 1.082 62.441 61.300 0.097 0.000 1.368 45 I CB -1.523 36.437 38.000 -0.067 0.000 1.058 45 I HN 0.012 nan 8.210 nan 0.000 0.410 46 A N 0.936 123.771 122.820 0.026 0.000 1.884 46 A HA -0.289 4.034 4.320 0.004 0.000 0.219 46 A C 2.046 179.654 177.584 0.041 0.000 1.197 46 A CA 2.538 54.583 52.037 0.014 0.000 0.637 46 A CB -0.870 18.109 19.000 -0.036 0.000 0.827 46 A HN 0.376 nan 8.150 nan 0.000 0.450 47 D N -0.709 119.711 120.400 0.034 0.000 2.084 47 D HA -0.093 4.549 4.640 0.004 0.000 0.196 47 D C 2.069 178.393 176.300 0.040 0.000 0.985 47 D CA 1.513 55.529 54.000 0.027 0.000 0.826 47 D CB -0.389 40.419 40.800 0.013 0.000 0.978 47 D HN 0.667 nan 8.370 nan 0.000 0.456 48 E N -0.858 119.390 120.200 0.080 0.000 2.106 48 E HA -0.155 4.198 4.350 0.004 0.000 0.192 48 E C 1.188 177.749 176.600 -0.065 0.000 0.984 48 E CA 0.738 57.156 56.400 0.030 0.000 0.806 48 E CB -0.037 29.718 29.700 0.093 0.000 0.750 48 E HN 0.401 nan 8.360 nan 0.000 0.458 49 Y N 0.763 121.053 120.300 -0.017 0.000 2.485 49 Y HA 0.108 4.660 4.550 0.004 0.000 0.260 49 Y C 0.649 176.537 175.900 -0.020 0.000 1.173 49 Y CA -0.250 57.841 58.100 -0.016 0.000 1.252 49 Y CB 0.212 38.665 38.460 -0.012 0.000 1.123 49 Y HN -0.048 nan 8.280 nan 0.000 0.524 50 Q N 0.638 120.485 119.800 0.078 0.000 2.398 50 Q HA 0.072 4.414 4.340 0.004 0.000 0.329 50 Q C 1.271 177.278 176.000 0.012 0.000 1.079 50 Q CA 1.437 57.259 55.803 0.032 0.000 1.041 50 Q CB 0.027 28.770 28.738 0.008 0.000 1.084 50 Q HN 0.749 nan 8.270 nan 0.000 0.386 51 G N 1.723 110.531 108.800 0.013 0.000 2.176 51 G HA2 -0.364 3.598 3.960 0.004 0.000 0.253 51 G HA3 -0.364 3.598 3.960 0.004 0.000 0.253 51 G C 0.566 175.473 174.900 0.012 0.000 0.979 51 G CA 0.669 45.771 45.100 0.003 0.000 0.641 51 G HN 0.787 nan 8.290 nan 0.000 0.530 52 K N -1.522 118.901 120.400 0.039 0.000 2.474 52 K HA 0.841 5.164 4.320 0.004 0.000 0.204 52 K C 0.403 177.050 176.600 0.078 0.000 1.220 52 K CA 1.432 57.755 56.287 0.060 0.000 0.966 52 K CB 0.766 33.316 32.500 0.083 0.000 1.049 52 K HN 1.681 nan 8.250 nan 0.000 0.554 53 L N -0.282 120.989 121.223 0.079 0.000 2.612 53 L HA 0.566 4.908 4.340 0.004 0.000 0.256 53 L C -1.711 175.174 176.870 0.025 0.000 0.949 53 L CA -0.094 54.781 54.840 0.057 0.000 0.867 53 L CB 2.369 44.479 42.059 0.085 0.000 1.417 53 L HN 0.041 nan 8.230 nan 0.000 0.414 54 T N 2.631 117.178 114.554 -0.012 0.000 2.855 54 T HA 0.710 5.062 4.350 0.004 0.000 0.281 54 T C -0.813 173.848 174.700 -0.065 0.000 1.007 54 T CA -0.521 61.553 62.100 -0.042 0.000 1.009 54 T CB 1.822 70.652 68.868 -0.064 0.000 0.983 54 T HN 0.405 nan 8.240 nan 0.000 0.455 55 V N 2.154 122.017 119.914 -0.085 0.000 2.427 55 V HA 0.820 4.943 4.120 0.004 0.000 0.286 55 V C 0.141 176.141 176.094 -0.156 0.000 1.034 55 V CA -0.647 61.587 62.300 -0.111 0.000 0.893 55 V CB 1.063 32.818 31.823 -0.114 0.000 0.982 55 V HN 1.140 nan 8.190 nan 0.000 0.452 56 A N 4.941 127.662 122.820 -0.165 0.000 2.498 56 A HA 0.885 5.207 4.320 0.004 0.000 0.298 56 A C -0.829 176.649 177.584 -0.176 0.000 1.075 56 A CA -0.894 51.026 52.037 -0.194 0.000 0.714 56 A CB 1.784 20.659 19.000 -0.209 0.000 1.299 56 A HN 0.752 nan 8.150 nan 0.000 0.407 57 K N 0.710 121.030 120.400 -0.132 0.000 2.426 57 K HA 0.561 4.883 4.320 0.004 0.000 0.254 57 K C -1.763 174.903 176.600 0.110 0.000 0.936 57 K CA -0.485 55.791 56.287 -0.017 0.000 0.801 57 K CB 2.402 34.902 32.500 0.000 0.000 1.139 57 K HN 0.506 nan 8.250 nan 0.000 0.424 58 L N 3.266 124.517 121.223 0.048 0.000 2.305 58 L HA 0.345 4.687 4.340 0.004 0.000 0.284 58 L C -0.722 176.182 176.870 0.056 0.000 1.013 58 L CA -0.401 54.464 54.840 0.041 0.000 0.819 58 L CB 1.105 43.092 42.059 -0.119 0.000 1.227 58 L HN 0.552 nan 8.230 nan 0.000 0.417 59 N N 5.213 123.869 118.700 -0.074 0.000 2.408 59 N HA 0.117 4.860 4.740 0.004 0.000 0.257 59 N C 0.887 176.240 175.510 -0.261 0.000 1.064 59 N CA -0.254 52.477 53.050 -0.532 0.000 0.952 59 N CB 1.077 39.199 38.487 -0.610 0.000 1.093 59 N HN 0.825 nan 8.380 nan 0.000 0.490 60 I N 0.149 120.580 120.570 -0.231 0.000 3.428 60 I HA 0.107 4.279 4.170 0.004 0.000 0.286 60 I C 0.487 176.585 176.117 -0.032 0.000 1.287 60 I CA 0.466 61.746 61.300 -0.034 0.000 1.396 60 I CB 0.156 38.182 38.000 0.043 0.000 1.062 60 I HN 0.195 nan 8.210 nan 0.000 0.471 61 D N 1.166 121.510 120.400 -0.093 0.000 2.201 61 D HA -0.068 4.574 4.640 0.004 0.000 0.209 61 D C 2.111 178.388 176.300 -0.038 0.000 0.961 61 D CA 1.035 55.019 54.000 -0.027 0.000 0.861 61 D CB -0.010 40.786 40.800 -0.006 0.000 0.997 61 D HN 0.515 nan 8.370 nan 0.000 0.486 62 Q N 0.096 119.848 119.800 -0.081 0.000 2.187 62 Q HA 0.054 4.396 4.340 0.004 0.000 0.199 62 Q C 0.086 176.074 176.000 -0.019 0.000 0.957 62 Q CA 0.643 56.417 55.803 -0.049 0.000 0.857 62 Q CB 0.413 29.112 28.738 -0.064 0.000 0.929 62 Q HN 0.101 nan 8.270 nan 0.000 0.453 63 N N 0.822 119.512 118.700 -0.017 0.000 2.841 63 N HA 0.144 4.886 4.740 0.004 0.000 0.257 63 N C -2.359 173.165 175.510 0.022 0.000 1.396 63 N CA -0.921 52.138 53.050 0.014 0.000 0.823 63 N CB 1.456 39.965 38.487 0.036 0.000 1.162 63 N HN 0.098 nan 8.380 nan 0.000 0.503 64 P HA 0.064 nan 4.420 nan 0.000 0.245 64 P C 1.171 178.478 177.300 0.012 0.000 1.212 64 P CA 0.419 63.530 63.100 0.018 0.000 0.774 64 P CB 0.372 32.080 31.700 0.013 0.000 0.999 65 G N -0.230 108.575 108.800 0.008 0.000 2.492 65 G HA2 -0.077 3.885 3.960 0.004 0.000 0.214 65 G HA3 -0.077 3.885 3.960 0.004 0.000 0.214 65 G C 1.313 176.195 174.900 -0.030 0.000 1.147 65 G CA 0.638 45.732 45.100 -0.009 0.000 0.809 65 G HN 0.170 nan 8.290 nan 0.000 0.533 66 T N 1.486 116.025 114.554 -0.026 0.000 2.894 66 T HA 0.200 4.552 4.350 0.004 0.000 0.258 66 T C 2.825 177.526 174.700 0.001 0.000 1.043 66 T CA 1.009 63.061 62.100 -0.079 0.000 1.141 66 T CB -0.163 68.558 68.868 -0.245 0.000 0.873 66 T HN 0.290 nan 8.240 nan 0.000 0.449 67 A N 2.404 125.238 122.820 0.022 0.000 1.908 67 A HA -0.028 4.294 4.320 0.004 0.000 0.218 67 A C 0.052 177.555 177.584 -0.134 0.000 1.181 67 A CA 1.311 53.259 52.037 -0.149 0.000 0.627 67 A CB -1.611 17.325 19.000 -0.108 0.000 0.818 67 A HN 0.362 nan 8.150 nan 0.000 0.445 68 P HA -0.145 nan 4.420 nan 0.000 0.218 68 P C 0.962 178.184 177.300 -0.129 0.000 1.148 68 P CA 1.401 64.448 63.100 -0.088 0.000 0.822 68 P CB -0.095 31.566 31.700 -0.064 0.000 0.784 69 K N -1.779 118.512 120.400 -0.181 0.000 2.283 69 K HA -0.105 4.217 4.320 0.004 0.000 0.202 69 K C 0.993 177.269 176.600 -0.540 0.000 1.048 69 K CA 1.181 57.258 56.287 -0.349 0.000 0.948 69 K CB -0.340 31.904 32.500 -0.426 0.000 0.742 69 K HN 0.307 nan 8.250 nan 0.000 0.458 70 Y N -0.300 119.935 120.300 -0.108 0.000 2.555 70 Y HA 0.215 4.766 4.550 0.003 0.000 0.259 70 Y C 1.114 176.931 175.900 -0.138 0.000 1.179 70 Y CA -0.152 57.886 58.100 -0.104 0.000 1.230 70 Y CB 1.000 39.392 38.460 -0.114 0.000 1.146 70 Y HN 0.141 nan 8.280 nan 0.000 0.526 71 G N 1.119 109.881 108.800 -0.062 0.000 2.225 71 G HA2 -0.288 3.674 3.960 0.004 0.000 0.267 71 G HA3 -0.288 3.674 3.960 0.004 0.000 0.267 71 G C 0.116 174.974 174.900 -0.070 0.000 1.024 71 G CA -0.020 45.046 45.100 -0.058 0.000 0.784 71 G HN 0.241 nan 8.290 nan 0.000 0.507 72 I N -0.356 120.138 120.570 -0.126 0.000 2.618 72 I HA 0.199 4.371 4.170 0.004 0.000 0.284 72 I C 1.332 177.404 176.117 -0.075 0.000 1.146 72 I CA 0.450 61.656 61.300 -0.157 0.000 1.425 72 I CB 0.976 38.766 38.000 -0.349 0.000 1.383 72 I HN 0.081 nan 8.210 nan 0.000 0.562 73 R N 3.435 123.913 120.500 -0.037 0.000 2.556 73 R HA 0.325 4.667 4.340 0.004 0.000 0.276 73 R C 0.236 176.553 176.300 0.029 0.000 0.931 73 R CA -0.046 56.052 56.100 -0.003 0.000 1.061 73 R CB 1.353 31.650 30.300 -0.006 0.000 1.432 73 R HN 0.827 nan 8.270 nan 0.000 0.547 74 G N 0.909 109.731 108.800 0.037 0.000 2.720 74 G HA2 0.549 4.512 3.960 0.004 0.000 0.295 74 G HA3 0.549 4.512 3.960 0.004 0.000 0.295 74 G C -1.056 173.889 174.900 0.075 0.000 1.437 74 G CA -0.634 44.510 45.100 0.074 0.000 0.886 74 G HN 0.052 nan 8.290 nan 0.000 0.509 75 I N -1.079 119.550 120.570 0.099 0.000 2.785 75 I HA 0.759 4.931 4.170 0.004 0.000 0.302 75 I C -2.445 173.709 176.117 0.061 0.000 1.069 75 I CA -2.885 58.463 61.300 0.080 0.000 1.045 75 I CB 2.601 40.629 38.000 0.047 0.000 1.236 75 I HN 0.261 nan 8.210 nan 0.000 0.429 76 P HA 0.230 nan 4.420 nan 0.000 0.275 76 P C -0.719 176.629 177.300 0.081 0.000 1.228 76 P CA 0.051 63.202 63.100 0.085 0.000 0.786 76 P CB 1.017 32.746 31.700 0.049 0.000 0.927 77 T N 2.971 117.615 114.554 0.150 0.000 2.824 77 T HA 0.482 4.834 4.350 0.004 0.000 0.282 77 T C -0.145 174.681 174.700 0.210 0.000 0.993 77 T CA -0.448 61.733 62.100 0.134 0.000 0.967 77 T CB 0.623 69.559 68.868 0.113 0.000 0.960 77 T HN 0.199 nan 8.240 nan 0.000 0.441 78 L N 4.037 125.308 121.223 0.081 0.000 2.280 78 L HA 0.527 4.869 4.340 0.004 0.000 0.287 78 L C -0.539 176.414 176.870 0.138 0.000 1.023 78 L CA -0.731 54.160 54.840 0.084 0.000 0.819 78 L CB 0.985 42.999 42.059 -0.075 0.000 1.212 78 L HN 0.370 nan 8.230 nan 0.000 0.420 79 L N 4.864 126.234 121.223 0.244 0.000 2.280 79 L HA 0.359 4.702 4.340 0.004 0.000 0.287 79 L C -0.360 176.595 176.870 0.142 0.000 1.023 79 L CA -0.756 54.177 54.840 0.155 0.000 0.819 79 L CB 1.877 44.023 42.059 0.144 0.000 1.212 79 L HN 0.443 nan 8.230 nan 0.000 0.420 80 L N 4.605 125.891 121.223 0.106 0.000 2.325 80 L HA 0.338 4.681 4.340 0.004 0.000 0.284 80 L C -0.654 176.172 176.870 -0.075 0.000 1.089 80 L CA 0.506 55.387 54.840 0.069 0.000 0.836 80 L CB -0.001 42.070 42.059 0.019 0.000 1.184 80 L HN 0.184 nan 8.230 nan 0.000 0.444 81 F N 4.526 124.477 119.950 0.003 0.000 2.394 81 F HA 0.443 4.973 4.527 0.005 0.000 0.340 81 F C 0.540 176.330 175.800 -0.017 0.000 1.105 81 F CA -0.416 57.581 58.000 -0.005 0.000 1.124 81 F CB 0.992 39.971 39.000 -0.035 0.000 1.145 81 F HN 0.312 nan 8.300 nan 0.000 0.505 82 K N 2.983 123.469 120.400 0.143 0.000 2.425 82 K HA 0.211 4.533 4.320 0.004 0.000 0.259 82 K C -0.394 176.265 176.600 0.099 0.000 0.978 82 K CA -0.642 55.697 56.287 0.086 0.000 0.883 82 K CB 0.873 33.395 32.500 0.036 0.000 1.110 82 K HN 0.619 nan 8.250 nan 0.000 0.436 83 N N 2.224 120.972 118.700 0.079 0.000 2.716 83 N HA -0.251 4.492 4.740 0.004 0.000 0.250 83 N C 0.534 176.103 175.510 0.098 0.000 1.033 83 N CA 1.291 54.379 53.050 0.063 0.000 0.727 83 N CB -0.662 37.852 38.487 0.045 0.000 0.950 83 N HN 1.144 nan 8.380 nan 0.000 0.541 84 G N -0.764 108.131 108.800 0.159 0.000 2.213 84 G HA2 -0.268 3.694 3.960 0.004 0.000 0.236 84 G HA3 -0.268 3.694 3.960 0.004 0.000 0.236 84 G C -0.283 174.852 174.900 0.392 0.000 0.991 84 G CA 0.400 45.634 45.100 0.223 0.000 0.629 84 G HN 0.556 nan 8.290 nan 0.000 0.517 85 E N 0.404 120.780 120.200 0.295 0.000 2.183 85 E HA 0.568 4.921 4.350 0.004 0.000 0.271 85 E C -0.238 176.385 176.600 0.038 0.000 0.919 85 E CA -1.034 55.483 56.400 0.194 0.000 0.781 85 E CB 2.855 32.618 29.700 0.105 0.000 1.140 85 E HN 0.066 nan 8.360 nan 0.000 0.402 86 V N 2.663 122.498 119.914 -0.131 0.000 2.479 86 V HA 0.063 4.185 4.120 0.004 0.000 0.281 86 V C 0.861 176.858 176.094 -0.161 0.000 1.031 86 V CA 0.631 62.705 62.300 -0.376 0.000 1.038 86 V CB 0.693 32.277 31.823 -0.398 0.000 0.981 86 V HN 0.960 nan 8.190 nan 0.000 0.478 87 A N 4.438 127.170 122.820 -0.147 0.000 2.014 87 A HA 0.745 5.067 4.320 0.004 0.000 0.210 87 A C 0.970 178.501 177.584 -0.088 0.000 1.188 87 A CA 0.835 52.817 52.037 -0.092 0.000 0.731 87 A CB 0.237 19.186 19.000 -0.085 0.000 0.858 87 A HN 1.162 nan 8.150 nan 0.000 0.464 88 A N -1.620 121.155 122.820 -0.074 0.000 2.574 88 A HA 0.649 4.971 4.320 0.004 0.000 0.297 88 A C -0.766 176.947 177.584 0.215 0.000 1.062 88 A CA -0.266 51.780 52.037 0.014 0.000 0.686 88 A CB 0.902 19.744 19.000 -0.264 0.000 1.285 88 A HN 0.108 nan 8.150 nan 0.000 0.403 89 T N 1.200 115.940 114.554 0.309 0.000 2.886 89 T HA 0.652 5.004 4.350 0.004 0.000 0.292 89 T C -0.885 173.879 174.700 0.105 0.000 1.012 89 T CA -0.445 61.768 62.100 0.189 0.000 0.982 89 T CB 1.569 70.484 68.868 0.079 0.000 1.018 89 T HN 0.719 nan 8.240 nan 0.000 0.451 90 K N 2.425 122.747 120.400 -0.130 0.000 2.578 90 K HA 0.623 4.946 4.320 0.004 0.000 0.250 90 K C -1.684 174.814 176.600 -0.170 0.000 0.955 90 K CA -0.588 55.503 56.287 -0.327 0.000 0.825 90 K CB 1.205 33.158 32.500 -0.910 0.000 1.151 90 K HN 0.382 nan 8.250 nan 0.000 0.432 91 V N 3.917 123.771 119.914 -0.100 0.000 2.370 91 V HA 0.897 5.019 4.120 0.004 0.000 0.283 91 V C 0.423 176.489 176.094 -0.046 0.000 1.023 91 V CA 0.295 62.568 62.300 -0.047 0.000 0.857 91 V CB 0.559 32.371 31.823 -0.018 0.000 0.985 91 V HN 1.008 nan 8.190 nan 0.000 0.443 92 G N 3.884 112.666 108.800 -0.031 0.000 2.555 92 G HA2 0.384 4.346 3.960 0.004 0.000 0.686 92 G HA3 0.384 4.346 3.960 0.004 0.000 0.686 92 G C -0.282 174.594 174.900 -0.039 0.000 1.275 92 G CA -0.350 44.738 45.100 -0.021 0.000 0.871 92 G HN 1.389 nan 8.290 nan 0.000 0.603 93 A N -0.255 122.550 122.820 -0.024 0.000 2.425 93 A HA 0.844 5.166 4.320 0.004 0.000 0.242 93 A C 0.685 178.241 177.584 -0.046 0.000 1.077 93 A CA 0.905 52.921 52.037 -0.034 0.000 0.781 93 A CB 0.151 19.140 19.000 -0.017 0.000 1.020 93 A HN 2.284 nan 8.150 nan 0.000 0.494 94 L N -0.622 120.568 121.223 -0.055 0.000 2.568 94 L HA 0.788 5.130 4.340 0.004 0.000 0.257 94 L C -0.079 176.767 176.870 -0.040 0.000 1.024 94 L CA -0.693 54.115 54.840 -0.052 0.000 0.854 94 L CB 1.583 43.592 42.059 -0.084 0.000 1.460 94 L HN 0.764 nan 8.230 nan 0.000 0.409 95 S N -0.097 115.588 115.700 -0.025 0.000 2.634 95 S HA 0.264 4.736 4.470 0.004 0.000 0.261 95 S C 0.808 175.400 174.600 -0.013 0.000 1.271 95 S CA -0.141 58.050 58.200 -0.015 0.000 0.985 95 S CB 1.385 64.582 63.200 -0.005 0.000 0.968 95 S HN 0.922 nan 8.310 nan 0.000 0.568 96 K N 0.709 121.105 120.400 -0.005 0.000 2.009 96 K HA -0.115 4.207 4.320 0.004 0.000 0.210 96 K C 2.237 178.852 176.600 0.025 0.000 1.049 96 K CA 1.637 57.928 56.287 0.006 0.000 0.929 96 K CB -1.376 31.132 32.500 0.012 0.000 0.714 96 K HN 0.844 nan 8.250 nan 0.000 0.440 97 G N 0.883 109.699 108.800 0.027 0.000 2.505 97 G HA2 -0.322 3.640 3.960 0.004 0.000 0.220 97 G HA3 -0.322 3.640 3.960 0.004 0.000 0.220 97 G C 1.400 176.326 174.900 0.043 0.000 1.145 97 G CA 1.056 46.179 45.100 0.037 0.000 0.761 97 G HN 0.467 nan 8.290 nan 0.000 0.571 98 Q N -0.925 118.893 119.800 0.029 0.000 2.046 98 Q HA 0.028 4.370 4.340 0.004 0.000 0.200 98 Q C 2.518 178.552 176.000 0.056 0.000 0.975 98 Q CA 0.886 56.710 55.803 0.034 0.000 0.836 98 Q CB -0.268 28.474 28.738 0.007 0.000 0.896 98 Q HN 0.389 nan 8.270 nan 0.000 0.428 99 L N 1.402 122.640 121.223 0.025 0.000 2.012 99 L HA -0.218 4.124 4.340 0.004 0.000 0.210 99 L C 1.881 178.795 176.870 0.073 0.000 1.073 99 L CA 1.882 56.743 54.840 0.034 0.000 0.748 99 L CB -0.390 41.651 42.059 -0.030 0.000 0.891 99 L HN 0.045 nan 8.230 nan 0.000 0.431 100 K N -0.672 119.770 120.400 0.070 0.000 2.020 100 K HA -0.263 4.059 4.320 0.004 0.000 0.212 100 K C 2.131 178.811 176.600 0.134 0.000 1.050 100 K CA 2.030 58.395 56.287 0.130 0.000 0.929 100 K CB -0.251 32.346 32.500 0.162 0.000 0.714 100 K HN 0.434 nan 8.250 nan 0.000 0.443 101 E N -0.170 120.098 120.200 0.113 0.000 2.118 101 E HA -0.209 4.144 4.350 0.004 0.000 0.195 101 E C 1.837 178.506 176.600 0.116 0.000 0.992 101 E CA 1.050 57.510 56.400 0.101 0.000 0.804 101 E CB -0.081 29.670 29.700 0.085 0.000 0.741 101 E HN 0.275 nan 8.360 nan 0.000 0.458 102 F N 0.722 120.666 119.950 -0.010 0.000 2.186 102 F HA -0.126 4.403 4.527 0.003 0.000 0.299 102 F C 1.730 177.510 175.800 -0.033 0.000 1.090 102 F CA 0.983 58.969 58.000 -0.023 0.000 1.307 102 F CB 0.077 39.057 39.000 -0.034 0.000 1.019 102 F HN -0.047 nan 8.300 nan 0.000 0.489 103 L N -0.175 121.048 121.223 -0.001 0.000 2.034 103 L HA -0.148 4.195 4.340 0.004 0.000 0.203 103 L C 2.200 179.037 176.870 -0.055 0.000 1.074 103 L CA 1.180 55.942 54.840 -0.130 0.000 0.748 103 L CB -0.905 41.002 42.059 -0.254 0.000 0.905 103 L HN -0.028 nan 8.230 nan 0.000 0.439 104 D N 0.569 121.011 120.400 0.070 0.000 2.149 104 D HA -0.229 4.413 4.640 0.004 0.000 0.194 104 D C 2.082 178.382 176.300 -0.001 0.000 1.001 104 D CA 1.743 55.793 54.000 0.084 0.000 0.849 104 D CB -0.044 40.815 40.800 0.099 0.000 0.939 104 D HN 0.364 nan 8.370 nan 0.000 0.449 105 A N 0.201 122.992 122.820 -0.049 0.000 2.016 105 A HA -0.052 4.270 4.320 0.004 0.000 0.217 105 A C 1.830 179.337 177.584 -0.129 0.000 1.162 105 A CA 0.786 52.780 52.037 -0.073 0.000 0.662 105 A CB -0.022 18.942 19.000 -0.061 0.000 0.812 105 A HN 0.130 nan 8.150 nan 0.000 0.450 106 N N -0.590 117.976 118.700 -0.224 0.000 2.236 106 N HA 0.189 4.931 4.740 0.004 0.000 0.196 106 N C 1.203 176.616 175.510 -0.161 0.000 1.114 106 N CA 0.149 53.048 53.050 -0.253 0.000 0.859 106 N CB 0.399 38.596 38.487 -0.483 0.000 0.982 106 N HN 0.399 nan 8.380 nan 0.000 0.493 107 L N 0.650 121.810 121.223 -0.105 0.000 2.270 107 L HA 0.165 4.508 4.340 0.004 0.000 0.210 107 L C 1.357 178.212 176.870 -0.026 0.000 1.104 107 L CA 0.005 54.818 54.840 -0.045 0.000 0.804 107 L CB -0.189 41.878 42.059 0.013 0.000 0.937 107 L HN 0.002 nan 8.230 nan 0.000 0.450 108 A N 0.000 122.803 122.820 -0.029 0.000 2.254 108 A HA 0.000 4.322 4.320 0.004 0.000 0.244 108 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 108 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486