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 2ns0_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVSDRELEEC IRALLDARAD SASICPSDVA RAVAPDDWRP LXEPVREAAG DATA SEQUENCE RLADAGEVEV TQKGAVVDPR SARGPIRIRW TRTD 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.709 174.700 0.015 0.000 1.109 2 T CA 0.000 62.107 62.100 0.011 0.000 1.349 2 T CB 0.000 68.875 68.868 0.012 0.000 0.612 3 V N 3.210 123.134 119.914 0.016 0.000 2.686 3 V HA 0.797 4.916 4.120 -0.001 0.000 0.306 3 V C 0.187 176.290 176.094 0.015 0.000 1.065 3 V CA -0.536 61.775 62.300 0.017 0.000 0.894 3 V CB 1.910 33.746 31.823 0.023 0.000 1.004 3 V HN 0.679 nan 8.190 nan 0.000 0.424 4 S N 1.455 117.164 115.700 0.014 0.000 2.617 4 S HA 0.241 4.710 4.470 -0.001 0.000 0.269 4 S C 0.647 175.255 174.600 0.013 0.000 1.292 4 S CA -0.418 57.790 58.200 0.013 0.000 1.010 4 S CB 1.162 64.369 63.200 0.012 0.000 0.944 4 S HN 0.678 nan 8.310 nan 0.000 0.536 5 D N 1.309 121.716 120.400 0.013 0.000 2.133 5 D HA -0.178 4.461 4.640 -0.001 0.000 0.192 5 D C 1.934 178.243 176.300 0.014 0.000 1.001 5 D CA 1.707 55.715 54.000 0.013 0.000 0.844 5 D CB -0.356 40.452 40.800 0.012 0.000 0.944 5 D HN 0.736 nan 8.370 nan 0.000 0.447 6 R N 0.745 121.254 120.500 0.015 0.000 2.091 6 R HA -0.154 4.186 4.340 -0.001 0.000 0.238 6 R C 2.085 178.396 176.300 0.017 0.000 1.136 6 R CA 1.481 57.591 56.100 0.017 0.000 0.959 6 R CB -0.023 30.286 30.300 0.016 0.000 0.856 6 R HN 0.228 nan 8.270 nan 0.000 0.437 7 E N 0.072 120.281 120.200 0.016 0.000 2.077 7 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 7 E C 2.027 178.634 176.600 0.013 0.000 0.989 7 E CA 1.417 57.826 56.400 0.015 0.000 0.800 7 E CB -0.042 29.667 29.700 0.015 0.000 0.746 7 E HN 0.385 nan 8.360 nan 0.000 0.452 8 L N 0.588 121.818 121.223 0.012 0.000 2.056 8 L HA -0.176 4.164 4.340 -0.001 0.000 0.207 8 L C 2.286 179.157 176.870 0.001 0.000 1.078 8 L CA 1.121 55.965 54.840 0.007 0.000 0.749 8 L CB -0.325 41.739 42.059 0.009 0.000 0.901 8 L HN 0.108 nan 8.230 nan 0.000 0.433 9 E N 0.025 120.230 120.200 0.009 0.000 2.058 9 E HA -0.292 4.057 4.350 -0.001 0.000 0.194 9 E C 2.018 178.631 176.600 0.021 0.000 0.997 9 E CA 1.517 57.926 56.400 0.014 0.000 0.801 9 E CB -0.020 29.695 29.700 0.025 0.000 0.746 9 E HN 0.351 nan 8.360 nan 0.000 0.450 10 E N 0.664 120.879 120.200 0.025 0.000 2.150 10 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 10 E C 1.949 178.562 176.600 0.022 0.000 0.985 10 E CA 1.128 57.549 56.400 0.034 0.000 0.814 10 E CB -0.508 29.210 29.700 0.030 0.000 0.752 10 E HN 0.271 nan 8.360 nan 0.000 0.466 11 C N -0.293 119.009 119.300 0.004 0.000 2.446 11 C HA 0.032 4.491 4.460 -0.001 0.000 0.277 11 C C 2.539 177.503 174.990 -0.042 0.000 1.275 11 C CA 0.652 59.662 59.018 -0.013 0.000 1.727 11 C CB -1.205 26.526 27.740 -0.014 0.000 2.010 11 C HN 0.590 nan 8.230 nan 0.000 0.486 12 I N 0.754 121.289 120.570 -0.058 0.000 2.151 12 I HA -0.254 3.916 4.170 -0.001 0.000 0.243 12 I C 2.901 178.910 176.117 -0.179 0.000 1.080 12 I CA 1.923 63.148 61.300 -0.126 0.000 1.339 12 I CB -0.524 37.404 38.000 -0.120 0.000 1.039 12 I HN 0.363 nan 8.210 nan 0.000 0.409 13 R N 0.481 120.942 120.500 -0.064 0.000 2.081 13 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 13 R C 2.455 178.818 176.300 0.105 0.000 1.131 13 R CA 1.479 57.623 56.100 0.073 0.000 0.960 13 R CB -0.503 29.951 30.300 0.256 0.000 0.856 13 R HN 0.394 nan 8.270 nan 0.000 0.436 14 A N 1.243 124.096 122.820 0.055 0.000 1.902 14 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 14 A C 2.191 179.786 177.584 0.019 0.000 1.181 14 A CA 1.136 53.206 52.037 0.055 0.000 0.623 14 A CB -0.499 18.518 19.000 0.029 0.000 0.818 14 A HN 0.158 nan 8.150 nan 0.000 0.443 15 L N -0.735 120.461 121.223 -0.045 0.000 2.056 15 L HA -0.138 4.202 4.340 -0.001 0.000 0.207 15 L C 2.589 179.395 176.870 -0.107 0.000 1.078 15 L CA 0.917 55.713 54.840 -0.075 0.000 0.749 15 L CB -0.542 41.454 42.059 -0.105 0.000 0.901 15 L HN 0.357 nan 8.230 nan 0.000 0.433 16 L N -0.274 120.807 121.223 -0.236 0.000 2.046 16 L HA -0.263 4.076 4.340 -0.001 0.000 0.208 16 L C 2.185 179.070 176.870 0.026 0.000 1.077 16 L CA 1.615 56.208 54.840 -0.411 0.000 0.747 16 L CB -0.537 40.730 42.059 -1.322 0.000 0.896 16 L HN 0.306 nan 8.230 nan 0.000 0.432 17 D N -0.117 120.457 120.400 0.290 0.000 2.182 17 D HA -0.201 4.439 4.640 -0.001 0.000 0.201 17 D C 2.012 178.440 176.300 0.213 0.000 0.986 17 D CA 1.209 55.469 54.000 0.434 0.000 0.847 17 D CB 0.158 41.163 40.800 0.341 0.000 0.942 17 D HN 0.310 nan 8.370 nan 0.000 0.467 18 A N -0.632 122.255 122.820 0.112 0.000 2.167 18 A HA 0.123 4.442 4.320 -0.001 0.000 0.214 18 A C 1.027 178.643 177.584 0.053 0.000 1.151 18 A CA 0.321 52.397 52.037 0.064 0.000 0.735 18 A CB 0.032 19.049 19.000 0.029 0.000 0.802 18 A HN 0.107 nan 8.150 nan 0.000 0.467 19 R N -1.317 119.220 120.500 0.061 0.000 2.782 19 R HA 0.652 4.992 4.340 -0.001 0.000 0.258 19 R C 0.327 176.673 176.300 0.077 0.000 1.055 19 R CA -0.111 56.013 56.100 0.040 0.000 1.065 19 R CB 0.883 31.181 30.300 -0.004 0.000 1.172 19 R HN 0.221 nan 8.270 nan 0.000 0.510 20 A N 0.717 123.569 122.820 0.053 0.000 2.448 20 A HA -0.004 4.316 4.320 -0.001 0.000 0.239 20 A C 0.224 177.863 177.584 0.091 0.000 1.080 20 A CA -0.163 51.910 52.037 0.060 0.000 0.779 20 A CB 0.047 19.068 19.000 0.035 0.000 1.026 20 A HN 0.822 nan 8.150 nan 0.000 0.499 21 D N 0.775 121.230 120.400 0.091 0.000 2.172 21 D HA -0.180 4.459 4.640 -0.001 0.000 0.196 21 D C 2.228 178.580 176.300 0.088 0.000 0.999 21 D CA 2.220 56.284 54.000 0.106 0.000 0.856 21 D CB -0.337 40.502 40.800 0.064 0.000 0.934 21 D HN 0.674 nan 8.370 nan 0.000 0.453 22 S N -0.687 115.046 115.700 0.054 0.000 2.547 22 S HA 0.177 4.647 4.470 -0.001 0.000 0.235 22 S C 0.902 175.519 174.600 0.028 0.000 0.980 22 S CA 0.310 58.532 58.200 0.037 0.000 0.941 22 S CB -0.002 63.212 63.200 0.023 0.000 0.763 22 S HN 0.273 nan 8.310 nan 0.000 0.532 23 A N 1.320 124.157 122.820 0.029 0.000 2.288 23 A HA 0.836 5.155 4.320 -0.001 0.000 0.328 23 A C 0.200 177.762 177.584 -0.037 0.000 1.123 23 A CA -0.270 51.765 52.037 -0.003 0.000 0.861 23 A CB 1.405 20.402 19.000 -0.004 0.000 1.272 23 A HN 0.785 nan 8.150 nan 0.000 0.490 24 S N -0.846 114.818 115.700 -0.060 0.000 2.638 24 S HA 0.803 5.272 4.470 -0.001 0.000 0.274 24 S C -0.538 173.998 174.600 -0.106 0.000 1.157 24 S CA -0.229 57.914 58.200 -0.095 0.000 0.826 24 S CB 0.843 64.000 63.200 -0.071 0.000 1.139 24 S HN 1.583 nan 8.310 nan 0.000 0.474 25 I N -1.604 118.888 120.570 -0.130 0.000 3.108 25 I HA 0.912 5.081 4.170 -0.001 0.000 0.312 25 I C -0.407 175.644 176.117 -0.110 0.000 1.095 25 I CA -1.300 59.924 61.300 -0.126 0.000 1.000 25 I CB 1.654 39.563 38.000 -0.153 0.000 1.229 25 I HN 1.025 nan 8.210 nan 0.000 0.454 26 C N -0.012 119.223 119.300 -0.108 0.000 2.719 26 C HA 0.674 5.134 4.460 -0.001 0.000 0.327 26 C C -1.612 173.320 174.990 -0.098 0.000 1.238 26 C CA -1.543 57.419 59.018 -0.092 0.000 1.727 26 C CB 1.486 29.174 27.740 -0.087 0.000 2.256 26 C HN 0.682 nan 8.230 nan 0.000 0.489 27 P HA -0.160 nan 4.420 nan 0.000 0.216 27 P C 1.870 179.125 177.300 -0.075 0.000 1.150 27 P CA 2.877 65.948 63.100 -0.049 0.000 0.843 27 P CB -0.062 31.634 31.700 -0.005 0.000 0.787 28 S N -1.191 114.427 115.700 -0.136 0.000 2.419 28 S HA -0.186 4.284 4.470 -0.001 0.000 0.233 28 S C 1.697 176.071 174.600 -0.376 0.000 1.016 28 S CA 1.402 59.397 58.200 -0.341 0.000 0.974 28 S CB -1.236 61.602 63.200 -0.603 0.000 0.786 28 S HN 0.056 nan 8.310 nan 0.000 0.492 29 D N 1.666 121.916 120.400 -0.250 0.000 2.117 29 D HA -0.051 4.589 4.640 -0.001 0.000 0.197 29 D C 2.180 178.385 176.300 -0.158 0.000 0.987 29 D CA 1.328 55.204 54.000 -0.208 0.000 0.829 29 D CB -0.531 40.175 40.800 -0.156 0.000 0.961 29 D HN 0.398 nan 8.370 nan 0.000 0.460 30 V N 1.646 121.488 119.914 -0.120 0.000 2.261 30 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 30 V C 2.624 178.693 176.094 -0.042 0.000 1.047 30 V CA 1.871 64.127 62.300 -0.073 0.000 1.015 30 V CB -1.059 30.730 31.823 -0.056 0.000 0.642 30 V HN 0.165 nan 8.190 nan 0.000 0.446 31 A N -0.057 122.752 122.820 -0.018 0.000 1.908 31 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 31 A C 2.406 180.041 177.584 0.085 0.000 1.181 31 A CA 2.107 54.197 52.037 0.088 0.000 0.627 31 A CB -0.547 18.598 19.000 0.241 0.000 0.818 31 A HN 0.517 nan 8.150 nan 0.000 0.445 32 R N -0.908 119.529 120.500 -0.104 0.000 2.090 32 R HA 0.009 4.349 4.340 -0.001 0.000 0.228 32 R C 2.465 178.739 176.300 -0.044 0.000 1.110 32 R CA 1.008 57.026 56.100 -0.136 0.000 0.973 32 R CB -0.357 29.717 30.300 -0.377 0.000 0.869 32 R HN 0.525 nan 8.270 nan 0.000 0.440 33 A N 0.846 123.632 122.820 -0.057 0.000 1.898 33 A HA -0.113 4.207 4.320 -0.001 0.000 0.216 33 A C 2.272 179.857 177.584 0.001 0.000 1.181 33 A CA 1.625 53.643 52.037 -0.031 0.000 0.620 33 A CB -0.467 18.508 19.000 -0.042 0.000 0.819 33 A HN 0.249 nan 8.150 nan 0.000 0.442 34 V N -4.372 115.552 119.914 0.016 0.000 2.649 34 V HA 0.489 4.608 4.120 -0.001 0.000 0.248 34 V C 1.211 177.335 176.094 0.051 0.000 1.054 34 V CA 1.177 63.495 62.300 0.031 0.000 1.073 34 V CB -0.473 31.369 31.823 0.030 0.000 0.699 34 V HN 0.886 nan 8.190 nan 0.000 0.463 35 A N 0.730 123.600 122.820 0.084 0.000 3.453 35 A HA 0.611 4.931 4.320 -0.001 0.000 0.262 35 A C -1.281 176.404 177.584 0.168 0.000 1.026 35 A CA -0.513 51.588 52.037 0.108 0.000 0.938 35 A CB 0.225 19.290 19.000 0.108 0.000 1.246 35 A HN 0.334 nan 8.150 nan 0.000 0.546 36 P HA -0.171 nan 4.420 nan 0.000 0.218 36 P C 0.286 177.712 177.300 0.209 0.000 1.148 36 P CA 1.445 64.637 63.100 0.153 0.000 0.822 36 P CB 0.316 32.060 31.700 0.074 0.000 0.784 37 D N -1.141 119.337 120.400 0.131 0.000 2.347 37 D HA 0.008 4.647 4.640 -0.001 0.000 0.213 37 D C 0.164 176.498 176.300 0.056 0.000 0.985 37 D CA 1.054 55.107 54.000 0.088 0.000 0.879 37 D CB -0.180 40.649 40.800 0.048 0.000 0.919 37 D HN 0.162 nan 8.370 nan 0.000 0.526 38 D N -0.413 120.029 120.400 0.070 0.000 2.914 38 D HA -0.014 4.626 4.640 -0.001 0.000 0.236 38 D C 0.179 176.465 176.300 -0.023 0.000 1.405 38 D CA -0.545 53.420 54.000 -0.058 0.000 0.900 38 D CB -0.384 40.384 40.800 -0.054 0.000 1.518 38 D HN 0.113 nan 8.370 nan 0.000 0.548 39 W N 2.173 123.469 121.300 -0.007 0.000 2.872 39 W HA 0.219 4.879 4.660 -0.000 0.000 0.266 39 W C 1.072 177.586 176.519 -0.009 0.000 1.276 39 W CA -0.264 57.076 57.345 -0.009 0.000 1.471 39 W CB -0.256 29.198 29.460 -0.010 0.000 1.071 39 W HN 0.079 nan 8.180 nan 0.000 0.619 40 R N 1.329 121.484 120.500 -0.575 0.000 2.096 40 R HA -0.105 4.235 4.340 -0.001 0.000 0.235 40 R C -0.307 175.920 176.300 -0.122 0.000 1.127 40 R CA 1.882 57.711 56.100 -0.451 0.000 0.968 40 R CB -1.684 28.234 30.300 -0.637 0.000 0.861 40 R HN 0.143 nan 8.270 nan 0.000 0.440 41 P HA -0.074 nan 4.420 nan 0.000 0.225 41 P C 0.211 177.519 177.300 0.013 0.000 1.148 41 P CA 0.941 64.016 63.100 -0.042 0.000 0.779 41 P CB 0.153 31.825 31.700 -0.047 0.000 0.780 45 P HA -0.104 nan 4.420 nan 0.000 0.216 45 P C 1.771 179.083 177.300 0.019 0.000 1.150 45 P CA 1.317 64.429 63.100 0.020 0.000 0.843 45 P CB 0.141 31.854 31.700 0.023 0.000 0.787 46 V N -0.341 119.588 119.914 0.025 0.000 2.358 46 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 46 V C 2.465 178.562 176.094 0.005 0.000 1.047 46 V CA 1.705 64.014 62.300 0.015 0.000 1.035 46 V CB -0.884 30.951 31.823 0.020 0.000 0.658 46 V HN 0.078 nan 8.190 nan 0.000 0.452 47 R N -0.238 120.269 120.500 0.011 0.000 2.105 47 R HA -0.158 4.182 4.340 -0.001 0.000 0.239 47 R C 2.306 178.608 176.300 0.004 0.000 1.135 47 R CA 1.428 57.531 56.100 0.005 0.000 0.967 47 R CB -0.308 29.998 30.300 0.010 0.000 0.861 47 R HN 0.526 nan 8.270 nan 0.000 0.442 48 E N 0.647 120.851 120.200 0.008 0.000 2.072 48 E HA -0.147 4.203 4.350 -0.001 0.000 0.191 48 E C 2.069 178.673 176.600 0.006 0.000 0.985 48 E CA 1.288 57.692 56.400 0.007 0.000 0.801 48 E CB -0.241 29.465 29.700 0.009 0.000 0.750 48 E HN 0.334 nan 8.360 nan 0.000 0.452 49 A N 1.825 124.649 122.820 0.005 0.000 1.865 49 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 49 A C 2.489 180.072 177.584 -0.001 0.000 1.191 49 A CA 2.403 54.442 52.037 0.004 0.000 0.623 49 A CB -0.811 18.189 19.000 0.001 0.000 0.826 49 A HN 0.278 nan 8.150 nan 0.000 0.444 50 A N -0.598 122.216 122.820 -0.010 0.000 1.948 50 A HA 0.024 4.343 4.320 -0.001 0.000 0.220 50 A C 2.419 180.001 177.584 -0.004 0.000 1.177 50 A CA 2.201 54.227 52.037 -0.018 0.000 0.636 50 A CB -1.453 17.530 19.000 -0.028 0.000 0.815 50 A HN 0.811 nan 8.150 nan 0.000 0.449 51 G N -0.796 108.005 108.800 0.001 0.000 2.418 51 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 51 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 51 G C 1.762 176.669 174.900 0.012 0.000 1.158 51 G CA 0.853 45.956 45.100 0.006 0.000 0.771 51 G HN 0.575 nan 8.290 nan 0.000 0.545 52 R N -0.226 120.282 120.500 0.013 0.000 2.081 52 R HA 0.064 4.404 4.340 -0.001 0.000 0.235 52 R C 2.606 178.921 176.300 0.025 0.000 1.131 52 R CA 0.984 57.094 56.100 0.017 0.000 0.960 52 R CB -0.472 29.838 30.300 0.017 0.000 0.856 52 R HN 0.326 nan 8.270 nan 0.000 0.436 53 L N -0.014 121.225 121.223 0.027 0.000 2.141 53 L HA -0.086 4.254 4.340 -0.001 0.000 0.209 53 L C 2.628 179.528 176.870 0.049 0.000 1.094 53 L CA 0.850 55.717 54.840 0.045 0.000 0.763 53 L CB -0.525 41.562 42.059 0.046 0.000 0.908 53 L HN 0.250 nan 8.230 nan 0.000 0.437 54 A N 0.081 122.921 122.820 0.032 0.000 1.873 54 A HA -0.214 4.106 4.320 -0.001 0.000 0.215 54 A C 1.893 179.495 177.584 0.031 0.000 1.186 54 A CA 1.802 53.858 52.037 0.032 0.000 0.616 54 A CB -0.465 18.546 19.000 0.018 0.000 0.823 54 A HN 0.315 nan 8.150 nan 0.000 0.442 55 D N 0.216 120.631 120.400 0.025 0.000 2.182 55 D HA -0.076 4.564 4.640 -0.001 0.000 0.201 55 D C 1.942 178.258 176.300 0.026 0.000 0.986 55 D CA 1.518 55.531 54.000 0.022 0.000 0.847 55 D CB -0.311 40.500 40.800 0.018 0.000 0.942 55 D HN 0.454 nan 8.370 nan 0.000 0.467 56 A N -0.492 122.348 122.820 0.032 0.000 2.208 56 A HA 0.376 4.695 4.320 -0.001 0.000 0.209 56 A C 1.873 179.481 177.584 0.040 0.000 1.161 56 A CA 1.218 53.276 52.037 0.035 0.000 0.782 56 A CB -0.149 18.875 19.000 0.041 0.000 0.816 56 A HN 0.264 nan 8.150 nan 0.000 0.477 57 G N -0.702 108.126 108.800 0.046 0.000 2.179 57 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.260 57 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.260 57 G C 0.667 175.613 174.900 0.076 0.000 0.977 57 G CA 0.692 45.822 45.100 0.050 0.000 0.641 57 G HN 0.576 nan 8.290 nan 0.000 0.533 58 E N -0.612 119.650 120.200 0.103 0.000 2.072 58 E HA 0.182 4.532 4.350 -0.001 0.000 0.190 58 E C 1.505 178.280 176.600 0.292 0.000 0.982 58 E CA 1.465 57.974 56.400 0.181 0.000 0.803 58 E CB 0.131 29.958 29.700 0.211 0.000 0.755 58 E HN 1.028 nan 8.360 nan 0.000 0.453 59 V N -1.373 118.654 119.914 0.188 0.000 3.074 59 V HA 0.509 4.628 4.120 -0.001 0.000 0.314 59 V C -1.028 175.111 176.094 0.074 0.000 1.117 59 V CA -1.018 61.365 62.300 0.139 0.000 1.014 59 V CB 2.274 34.105 31.823 0.014 0.000 1.057 59 V HN -0.094 nan 8.190 nan 0.000 0.438 60 E N 0.864 121.093 120.200 0.048 0.000 2.227 60 E HA 0.733 5.082 4.350 -0.001 0.000 0.268 60 E C -1.507 175.091 176.600 -0.003 0.000 0.907 60 E CA -0.896 55.519 56.400 0.025 0.000 0.786 60 E CB 2.588 32.307 29.700 0.031 0.000 1.191 60 E HN 0.648 nan 8.360 nan 0.000 0.411 61 V N 1.775 121.687 119.914 -0.005 0.000 2.513 61 V HA 0.476 4.596 4.120 -0.001 0.000 0.299 61 V C -0.004 176.084 176.094 -0.009 0.000 1.035 61 V CA -0.556 61.735 62.300 -0.015 0.000 0.889 61 V CB 1.623 33.438 31.823 -0.014 0.000 0.988 61 V HN 0.885 nan 8.190 nan 0.000 0.440 62 T N 1.896 116.442 114.554 -0.013 0.000 2.907 62 T HA 0.742 5.092 4.350 -0.001 0.000 0.292 62 T C -0.936 173.758 174.700 -0.010 0.000 1.043 62 T CA -0.747 61.348 62.100 -0.008 0.000 1.003 62 T CB 2.235 71.099 68.868 -0.007 0.000 1.084 62 T HN 0.645 nan 8.240 nan 0.000 0.483 63 Q N 0.666 120.463 119.800 -0.006 0.000 2.271 63 Q HA 0.357 4.697 4.340 -0.001 0.000 0.268 63 Q C -0.980 175.018 176.000 -0.003 0.000 1.021 63 Q CA -0.758 55.042 55.803 -0.005 0.000 0.802 63 Q CB 1.130 29.866 28.738 -0.003 0.000 1.282 63 Q HN 0.874 nan 8.270 nan 0.000 0.431 64 K N 2.547 122.945 120.400 -0.004 0.000 3.071 64 K HA -0.313 4.006 4.320 -0.001 0.000 0.262 64 K C 0.611 177.210 176.600 -0.002 0.000 0.977 64 K CA 0.754 57.039 56.287 -0.003 0.000 0.721 64 K CB -1.737 30.762 32.500 -0.001 0.000 1.293 64 K HN 1.146 nan 8.250 nan 0.000 0.475 65 G N -1.454 107.344 108.800 -0.003 0.000 2.253 65 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.251 65 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.251 65 G C 0.213 175.114 174.900 0.001 0.000 0.998 65 G CA 0.273 45.372 45.100 -0.001 0.000 0.621 65 G HN 0.941 nan 8.290 nan 0.000 0.524 66 A N 0.295 123.115 122.820 0.001 0.000 2.310 66 A HA 0.752 5.072 4.320 -0.001 0.000 0.299 66 A C 0.524 178.109 177.584 0.002 0.000 1.147 66 A CA 0.039 52.077 52.037 0.002 0.000 0.818 66 A CB 1.400 20.401 19.000 0.002 0.000 1.096 66 A HN 1.128 nan 8.150 nan 0.000 0.495 67 V N 3.051 122.968 119.914 0.005 0.000 2.585 67 V HA 0.334 4.453 4.120 -0.001 0.000 0.296 67 V C 0.528 176.625 176.094 0.004 0.000 1.035 67 V CA 0.497 62.800 62.300 0.006 0.000 1.084 67 V CB 0.414 32.243 31.823 0.009 0.000 0.953 67 V HN 0.961 nan 8.190 nan 0.000 0.483 68 V N 1.595 121.511 119.914 0.003 0.000 3.141 68 V HA 0.681 4.800 4.120 -0.001 0.000 0.312 68 V C -0.701 175.394 176.094 0.003 0.000 1.157 68 V CA -1.060 61.242 62.300 0.003 0.000 1.041 68 V CB 2.248 34.072 31.823 0.001 0.000 1.071 68 V HN 0.661 nan 8.190 nan 0.000 0.441 69 D N 2.692 123.094 120.400 0.004 0.000 2.295 69 D HA 0.433 5.073 4.640 -0.001 0.000 0.248 69 D C -1.468 174.833 176.300 0.002 0.000 1.154 69 D CA -2.136 51.866 54.000 0.004 0.000 0.857 69 D CB 2.094 42.897 40.800 0.005 0.000 1.117 69 D HN 0.466 nan 8.370 nan 0.000 0.468 70 P HA -0.088 nan 4.420 nan 0.000 0.222 70 P C 0.952 178.254 177.300 0.003 0.000 1.147 70 P CA 0.643 63.743 63.100 -0.000 0.000 0.790 70 P CB 0.497 32.195 31.700 -0.004 0.000 0.780 71 R N -0.477 120.025 120.500 0.004 0.000 2.193 71 R HA 0.082 4.421 4.340 -0.001 0.000 0.213 71 R C 2.228 178.531 176.300 0.005 0.000 1.055 71 R CA 1.088 57.191 56.100 0.005 0.000 0.995 71 R CB -0.209 30.094 30.300 0.006 0.000 0.893 71 R HN 0.176 nan 8.270 nan 0.000 0.459 72 S N -0.037 115.666 115.700 0.005 0.000 2.499 72 S HA 0.239 4.709 4.470 -0.001 0.000 0.225 72 S C 0.559 175.162 174.600 0.004 0.000 1.050 72 S CA -0.123 58.080 58.200 0.005 0.000 0.928 72 S CB 0.704 63.906 63.200 0.004 0.000 0.803 72 S HN 0.347 nan 8.310 nan 0.000 0.506 73 A N 2.394 125.217 122.820 0.004 0.000 2.477 73 A HA 0.392 4.711 4.320 -0.001 0.000 0.246 73 A C 0.367 177.955 177.584 0.005 0.000 1.078 73 A CA -0.122 51.917 52.037 0.004 0.000 0.770 73 A CB 0.071 19.072 19.000 0.002 0.000 1.011 73 A HN 0.406 nan 8.150 nan 0.000 0.494 74 R N 2.438 122.941 120.500 0.005 0.000 2.265 74 R HA 0.509 4.849 4.340 -0.001 0.000 0.319 74 R C 0.606 176.911 176.300 0.008 0.000 1.006 74 R CA 0.810 56.914 56.100 0.007 0.000 0.880 74 R CB 0.294 30.597 30.300 0.006 0.000 1.077 74 R HN 1.925 nan 8.270 nan 0.000 0.454 75 G N 4.267 113.074 108.800 0.011 0.000 2.741 75 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.222 75 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.222 75 G C -2.510 172.397 174.900 0.011 0.000 1.364 75 G CA -0.924 44.184 45.100 0.013 0.000 0.866 75 G HN 0.546 nan 8.290 nan 0.000 0.555 76 P HA 0.418 nan 4.420 nan 0.000 0.262 76 P C 0.296 177.593 177.300 -0.004 0.000 1.182 76 P CA 0.533 63.635 63.100 0.003 0.000 0.761 76 P CB 0.227 31.928 31.700 0.001 0.000 0.795 77 I N -0.249 120.315 120.570 -0.011 0.000 3.042 77 I HA 0.721 4.890 4.170 -0.001 0.000 0.310 77 I C -0.525 175.574 176.117 -0.029 0.000 1.117 77 I CA -1.471 59.819 61.300 -0.016 0.000 1.003 77 I CB 2.418 40.410 38.000 -0.013 0.000 1.228 77 I HN -0.044 nan 8.210 nan 0.000 0.443 78 R N 2.763 123.244 120.500 -0.032 0.000 2.711 78 R HA 0.726 5.065 4.340 -0.001 0.000 0.284 78 R C -1.166 175.100 176.300 -0.057 0.000 0.968 78 R CA -0.898 55.174 56.100 -0.047 0.000 0.924 78 R CB 1.966 32.242 30.300 -0.040 0.000 1.162 78 R HN 0.695 nan 8.270 nan 0.000 0.465 79 I N 2.859 123.378 120.570 -0.085 0.000 2.436 79 I HA 0.493 4.662 4.170 -0.001 0.000 0.289 79 I C 0.276 176.301 176.117 -0.154 0.000 1.010 79 I CA -0.768 60.465 61.300 -0.112 0.000 1.098 79 I CB 1.651 39.569 38.000 -0.137 0.000 1.266 79 I HN 0.403 nan 8.210 nan 0.000 0.434 80 R N 3.980 124.402 120.500 -0.130 0.000 2.771 80 R HA 0.464 4.803 4.340 -0.001 0.000 0.274 80 R C -1.769 174.494 176.300 -0.060 0.000 0.987 80 R CA -0.900 55.125 56.100 -0.124 0.000 0.908 80 R CB 1.130 31.416 30.300 -0.024 0.000 1.213 80 R HN 0.487 nan 8.270 nan 0.000 0.468 81 W N 1.900 123.197 121.300 -0.006 0.000 2.257 81 W HA 0.042 4.701 4.660 -0.001 0.000 0.337 81 W C 0.324 176.841 176.519 -0.004 0.000 1.321 81 W CA -0.100 57.242 57.345 -0.005 0.000 1.267 81 W CB 0.734 30.191 29.460 -0.005 0.000 1.187 81 W HN 0.389 nan 8.180 nan 0.000 0.565 82 T N 4.363 119.091 114.554 0.289 0.000 2.928 82 T HA 0.053 4.402 4.350 -0.001 0.000 0.305 82 T C 0.867 175.639 174.700 0.120 0.000 1.035 82 T CA 0.070 62.262 62.100 0.153 0.000 1.145 82 T CB 0.449 69.384 68.868 0.111 0.000 0.963 82 T HN 0.383 nan 8.240 nan 0.000 0.545 83 R N 1.218 121.767 120.500 0.081 0.000 2.629 83 R HA 0.121 4.460 4.340 -0.001 0.000 0.408 83 R C 0.057 176.373 176.300 0.027 0.000 1.057 83 R CA -0.240 55.889 56.100 0.049 0.000 1.119 83 R CB 0.584 30.919 30.300 0.057 0.000 1.403 83 R HN 0.576 nan 8.270 nan 0.000 0.576 84 T N 1.544 116.113 114.554 0.025 0.000 2.934 84 T HA -0.013 4.337 4.350 -0.001 0.000 0.306 84 T C 0.418 175.121 174.700 0.006 0.000 1.042 84 T CA 0.101 62.211 62.100 0.016 0.000 1.145 84 T CB 0.817 69.695 68.868 0.017 0.000 0.982 84 T HN 0.056 nan 8.240 nan 0.000 0.544 85 D N 0.000 120.402 120.400 0.004 0.000 6.856 85 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 85 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 85 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 85 D HN 0.000 nan 8.370 nan 0.000 0.683