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 1eyt_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAPANAVTAD DPTAIALKYN QDATKSERVA AARPGLPPEE QHCANCQFMQ DATA SEQUENCE ANVGEGDWKG CQLFPGKLIN VNGWCASWTL KAG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.521 177.584 -0.105 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.059 19.000 0.099 0.000 0.831 2 A N 1.812 124.494 122.820 -0.229 0.000 2.425 2 A HA 0.646 4.769 4.320 -0.327 0.000 0.249 2 A C -1.523 175.665 177.584 -0.660 0.000 1.084 2 A CA -0.791 50.808 52.037 -0.729 0.000 0.781 2 A CB -0.363 18.337 19.000 -0.500 0.000 1.019 2 A HN 0.364 nan 8.150 nan 0.000 0.490 3 P HA 0.192 nan 4.420 nan 0.000 0.271 3 P C 0.819 177.928 177.300 -0.319 0.000 1.233 3 P CA 0.364 63.164 63.100 -0.500 0.000 0.789 3 P CB 0.670 32.084 31.700 -0.476 0.000 0.951 4 A N 1.946 124.649 122.820 -0.195 0.000 2.019 4 A HA -0.182 3.941 4.320 -0.327 0.000 0.219 4 A C 1.295 178.813 177.584 -0.111 0.000 1.164 4 A CA 1.655 53.614 52.037 -0.130 0.000 0.644 4 A CB -1.073 17.874 19.000 -0.088 0.000 0.805 4 A HN 0.742 nan 8.150 nan 0.000 0.449 5 N N -0.303 118.328 118.700 -0.114 0.000 2.321 5 N HA 0.405 4.949 4.740 -0.327 0.000 0.242 5 N C 0.025 175.485 175.510 -0.084 0.000 1.141 5 N CA 0.382 53.386 53.050 -0.076 0.000 0.864 5 N CB -0.445 38.015 38.487 -0.044 0.000 1.100 5 N HN 0.302 nan 8.380 nan 0.000 0.510 6 A N 0.265 123.002 122.820 -0.138 0.000 2.407 6 A HA 0.398 4.522 4.320 -0.327 0.000 0.248 6 A C 0.296 177.838 177.584 -0.070 0.000 1.082 6 A CA -0.514 51.458 52.037 -0.108 0.000 0.785 6 A CB 0.457 19.303 19.000 -0.256 0.000 1.020 6 A HN 0.132 nan 8.150 nan 0.000 0.489 7 V N 2.896 122.746 119.914 -0.107 0.000 2.540 7 V HA 0.246 4.170 4.120 -0.327 0.000 0.297 7 V C 1.160 177.237 176.094 -0.029 0.000 1.024 7 V CA 0.760 62.919 62.300 -0.236 0.000 1.105 7 V CB 0.189 31.517 31.823 -0.824 0.000 0.938 7 V HN 1.107 nan 8.190 nan 0.000 0.482 8 T N 2.319 116.872 114.554 -0.001 0.000 2.948 8 T HA 0.632 4.786 4.350 -0.327 0.000 0.285 8 T C 1.079 175.841 174.700 0.103 0.000 1.019 8 T CA -0.172 61.967 62.100 0.065 0.000 1.013 8 T CB 1.850 70.739 68.868 0.034 0.000 1.117 8 T HN 0.663 nan 8.240 nan 0.000 0.533 9 A N 0.475 123.359 122.820 0.107 0.000 2.168 9 A HA 0.032 4.156 4.320 -0.327 0.000 0.215 9 A C 1.573 179.211 177.584 0.090 0.000 1.152 9 A CA 1.163 53.267 52.037 0.112 0.000 0.716 9 A CB -0.827 18.225 19.000 0.086 0.000 0.794 9 A HN 0.900 nan 8.150 nan 0.000 0.465 10 D N -0.269 120.173 120.400 0.069 0.000 2.349 10 D HA -0.009 4.434 4.640 -0.327 0.000 0.215 10 D C 0.218 176.555 176.300 0.062 0.000 1.016 10 D CA -0.110 53.924 54.000 0.057 0.000 0.870 10 D CB -0.431 40.393 40.800 0.040 0.000 0.917 10 D HN 0.307 nan 8.370 nan 0.000 0.524 11 D N 1.474 121.920 120.400 0.077 0.000 2.401 11 D HA 0.010 4.453 4.640 -0.327 0.000 0.254 11 D C -1.431 174.932 176.300 0.105 0.000 1.192 11 D CA -1.600 52.455 54.000 0.091 0.000 0.885 11 D CB 1.908 42.773 40.800 0.108 0.000 1.147 11 D HN -0.122 nan 8.370 nan 0.000 0.478 12 P HA -0.140 nan 4.420 nan 0.000 0.216 12 P C 1.248 178.593 177.300 0.075 0.000 1.157 12 P CA 1.501 64.639 63.100 0.063 0.000 0.880 12 P CB 0.169 31.890 31.700 0.035 0.000 0.791 13 T N -0.947 113.656 114.554 0.082 0.000 2.867 13 T HA -0.067 4.087 4.350 -0.327 0.000 0.268 13 T C 1.878 176.696 174.700 0.196 0.000 1.057 13 T CA 1.424 63.557 62.100 0.055 0.000 1.136 13 T CB -0.833 67.981 68.868 -0.091 0.000 0.874 13 T HN 0.063 nan 8.240 nan 0.000 0.466 14 A N 1.087 124.104 122.820 0.329 0.000 1.933 14 A HA 0.012 4.136 4.320 -0.327 0.000 0.218 14 A C 2.238 179.978 177.584 0.259 0.000 1.175 14 A CA 1.076 53.327 52.037 0.355 0.000 0.628 14 A CB -0.675 18.466 19.000 0.234 0.000 0.814 14 A HN 0.514 nan 8.150 nan 0.000 0.444 15 I N -0.367 120.309 120.570 0.177 0.000 2.202 15 I HA -0.235 3.738 4.170 -0.327 0.000 0.242 15 I C 2.970 179.159 176.117 0.120 0.000 1.091 15 I CA 1.006 62.387 61.300 0.136 0.000 1.368 15 I CB -0.323 37.735 38.000 0.097 0.000 1.058 15 I HN 0.336 nan 8.210 nan 0.000 0.410 16 A N 0.684 123.563 122.820 0.097 0.000 1.940 16 A HA -0.131 3.993 4.320 -0.327 0.000 0.219 16 A C 2.166 179.797 177.584 0.077 0.000 1.176 16 A CA 1.446 53.524 52.037 0.068 0.000 0.631 16 A CB -0.761 18.258 19.000 0.031 0.000 0.814 16 A HN 0.437 nan 8.150 nan 0.000 0.446 17 L N -1.362 119.923 121.223 0.103 0.000 2.591 17 L HA 0.050 4.194 4.340 -0.327 0.000 0.228 17 L C 0.094 177.047 176.870 0.139 0.000 1.133 17 L CA -0.051 54.845 54.840 0.094 0.000 0.880 17 L CB 0.013 42.128 42.059 0.093 0.000 1.033 17 L HN 0.227 nan 8.230 nan 0.000 0.450 18 K N -0.532 119.982 120.400 0.190 0.000 3.125 18 K HA -0.259 3.864 4.320 -0.327 0.000 0.268 18 K C -0.275 176.499 176.600 0.289 0.000 1.078 18 K CA 0.673 57.103 56.287 0.238 0.000 0.775 18 K CB -2.479 30.201 32.500 0.300 0.000 1.253 18 K HN 0.326 nan 8.250 nan 0.000 0.486 19 Y N 1.601 121.995 120.300 0.156 0.000 2.411 19 Y HA 0.331 4.676 4.550 -0.342 0.000 0.333 19 Y C 0.391 176.377 175.900 0.143 0.000 1.186 19 Y CA -0.250 57.935 58.100 0.140 0.000 1.381 19 Y CB 0.728 39.234 38.460 0.077 0.000 1.273 19 Y HN 0.236 nan 8.280 nan 0.000 0.546 20 N N 4.114 122.302 118.700 -0.855 0.000 2.324 20 N HA 0.051 4.594 4.740 -0.327 0.000 0.285 20 N C -0.241 174.733 175.510 -0.894 0.000 1.076 20 N CA -0.413 52.239 53.050 -0.662 0.000 0.864 20 N CB 1.877 40.248 38.487 -0.193 0.000 1.632 20 N HN 0.932 nan 8.380 nan 0.000 0.478 21 Q N 0.269 119.731 119.800 -0.563 0.000 2.437 21 Q HA -0.018 4.126 4.340 -0.327 0.000 0.210 21 Q C -0.596 175.318 176.000 -0.144 0.000 0.972 21 Q CA 0.974 56.639 55.803 -0.230 0.000 0.903 21 Q CB 0.214 28.997 28.738 0.074 0.000 0.967 21 Q HN 0.305 nan 8.270 nan 0.000 0.486 22 D N -0.153 120.166 120.400 -0.135 0.000 2.462 22 D HA 0.347 4.791 4.640 -0.327 0.000 0.245 22 D C 0.206 176.458 176.300 -0.080 0.000 1.122 22 D CA -0.213 53.734 54.000 -0.089 0.000 0.864 22 D CB 1.535 42.294 40.800 -0.068 0.000 1.098 22 D HN 0.116 nan 8.370 nan 0.000 0.541 23 A N 2.705 125.493 122.820 -0.054 0.000 2.024 23 A HA -0.167 3.957 4.320 -0.327 0.000 0.220 23 A C 1.920 179.417 177.584 -0.145 0.000 1.164 23 A CA 2.142 54.146 52.037 -0.054 0.000 0.643 23 A CB -0.690 18.296 19.000 -0.024 0.000 0.806 23 A HN 0.641 nan 8.150 nan 0.000 0.451 24 T N -2.902 111.573 114.554 -0.132 0.000 3.113 24 T HA 0.048 4.201 4.350 -0.327 0.000 0.263 24 T C 0.907 175.535 174.700 -0.120 0.000 1.143 24 T CA 1.143 63.161 62.100 -0.136 0.000 1.090 24 T CB -0.221 68.579 68.868 -0.112 0.000 0.922 24 T HN 0.445 nan 8.240 nan 0.000 0.521 25 K N 2.044 122.381 120.400 -0.104 0.000 3.135 25 K HA 0.334 4.458 4.320 -0.327 0.000 0.210 25 K C -0.203 176.349 176.600 -0.080 0.000 1.176 25 K CA -0.322 55.916 56.287 -0.082 0.000 1.064 25 K CB 0.765 33.230 32.500 -0.058 0.000 1.009 25 K HN 0.479 nan 8.250 nan 0.000 0.472 26 S N -1.107 114.516 115.700 -0.129 0.000 2.697 26 S HA 0.337 4.611 4.470 -0.327 0.000 0.289 26 S C -0.012 174.440 174.600 -0.246 0.000 1.149 26 S CA -0.906 57.217 58.200 -0.129 0.000 0.850 26 S CB 1.562 64.698 63.200 -0.108 0.000 1.151 26 S HN 0.223 nan 8.310 nan 0.000 0.491 27 E N 0.426 120.479 120.200 -0.246 0.000 2.411 27 E HA 0.131 4.284 4.350 -0.327 0.000 0.204 27 E C 1.566 177.834 176.600 -0.554 0.000 1.059 27 E CA -0.343 55.906 56.400 -0.252 0.000 1.112 27 E CB 0.055 29.744 29.700 -0.018 0.000 1.168 27 E HN 0.620 nan 8.360 nan 0.000 0.445 28 R N -0.256 119.537 120.500 -1.179 0.000 2.105 28 R HA -0.114 4.029 4.340 -0.327 0.000 0.239 28 R C 1.701 177.667 176.300 -0.557 0.000 1.135 28 R CA 1.123 56.348 56.100 -1.458 0.000 0.967 28 R CB -0.717 28.490 30.300 -1.823 0.000 0.861 28 R HN 0.029 nan 8.270 nan 0.000 0.442 29 V N 1.802 121.475 119.914 -0.402 0.000 2.343 29 V HA -0.197 3.727 4.120 -0.327 0.000 0.247 29 V C 2.729 178.745 176.094 -0.130 0.000 1.051 29 V CA 2.001 64.167 62.300 -0.224 0.000 1.036 29 V CB -0.622 31.093 31.823 -0.181 0.000 0.654 29 V HN 0.590 nan 8.190 nan 0.000 0.451 30 A N -0.358 122.394 122.820 -0.113 0.000 2.015 30 A HA 0.027 4.151 4.320 -0.327 0.000 0.219 30 A C 2.330 179.925 177.584 0.019 0.000 1.163 30 A CA 1.679 53.694 52.037 -0.037 0.000 0.646 30 A CB -0.518 18.468 19.000 -0.024 0.000 0.806 30 A HN 0.550 nan 8.150 nan 0.000 0.448 31 A N -1.014 121.837 122.820 0.052 0.000 1.968 31 A HA 0.380 4.504 4.320 -0.327 0.000 0.217 31 A C 1.742 179.410 177.584 0.140 0.000 1.169 31 A CA 1.362 53.499 52.037 0.167 0.000 0.638 31 A CB -0.879 18.358 19.000 0.396 0.000 0.812 31 A HN 1.975 nan 8.150 nan 0.000 0.446 32 A N -0.545 122.323 122.820 0.079 0.000 2.704 32 A HA -0.187 3.936 4.320 -0.327 0.000 0.299 32 A C 0.320 177.979 177.584 0.125 0.000 1.507 32 A CA 0.786 52.861 52.037 0.064 0.000 0.776 32 A CB -1.675 17.351 19.000 0.042 0.000 1.027 32 A HN 0.454 nan 8.150 nan 0.000 0.475 33 R N -0.186 120.440 120.500 0.210 0.000 2.640 33 R HA 0.278 4.422 4.340 -0.327 0.000 0.270 33 R C -2.148 174.308 176.300 0.260 0.000 1.024 33 R CA -1.305 54.966 56.100 0.284 0.000 1.085 33 R CB -0.578 30.004 30.300 0.469 0.000 0.963 33 R HN 0.544 nan 8.270 nan 0.000 0.426 34 P HA 0.190 nan 4.420 nan 0.000 0.274 34 P C 0.508 177.993 177.300 0.308 0.000 1.231 34 P CA 0.051 63.277 63.100 0.210 0.000 0.790 34 P CB 1.091 32.876 31.700 0.142 0.000 0.951 35 G N 0.818 109.766 108.800 0.246 0.000 2.541 35 G HA2 -0.100 3.664 3.960 -0.327 0.000 0.201 35 G HA3 -0.100 3.664 3.960 -0.327 0.000 0.201 35 G C -0.480 174.588 174.900 0.280 0.000 1.026 35 G CA -0.237 45.031 45.100 0.280 0.000 0.687 35 G HN 0.548 nan 8.290 nan 0.000 0.492 36 L N 0.819 122.196 121.223 0.256 0.000 2.582 36 L HA 0.486 4.630 4.340 -0.327 0.000 0.257 36 L C -2.561 174.306 176.870 -0.005 0.000 0.974 36 L CA -2.063 52.851 54.840 0.123 0.000 0.851 36 L CB 2.663 44.811 42.059 0.148 0.000 1.424 36 L HN -0.074 nan 8.230 nan 0.000 0.412 37 P HA 0.070 nan 4.420 nan 0.000 0.266 37 P C -2.134 175.083 177.300 -0.139 0.000 1.195 37 P CA -0.822 62.243 63.100 -0.059 0.000 0.768 37 P CB 0.165 31.839 31.700 -0.045 0.000 0.838 38 P HA -0.237 nan 4.420 nan 0.000 0.217 38 P C 1.127 178.251 177.300 -0.293 0.000 1.158 38 P CA 1.672 64.627 63.100 -0.241 0.000 0.887 38 P CB -0.158 31.422 31.700 -0.199 0.000 0.792 39 E N -0.403 119.669 120.200 -0.214 0.000 2.401 39 E HA -0.161 3.993 4.350 -0.327 0.000 0.199 39 E C 1.371 177.867 176.600 -0.174 0.000 1.023 39 E CA 0.890 57.169 56.400 -0.201 0.000 0.859 39 E CB -0.391 29.221 29.700 -0.146 0.000 0.780 39 E HN 0.553 nan 8.360 nan 0.000 0.523 40 E N 0.424 120.533 120.200 -0.152 0.000 2.474 40 E HA 0.029 4.183 4.350 -0.327 0.000 0.195 40 E C 0.021 176.608 176.600 -0.022 0.000 1.039 40 E CA -0.099 56.262 56.400 -0.065 0.000 0.881 40 E CB 0.299 29.988 29.700 -0.018 0.000 0.970 40 E HN 0.251 nan 8.360 nan 0.000 0.486 41 Q N 0.911 120.555 119.800 -0.261 0.000 2.279 41 Q HA 0.262 4.406 4.340 -0.327 0.000 0.256 41 Q C -0.489 175.538 176.000 0.045 0.000 0.937 41 Q CA 0.088 55.599 55.803 -0.487 0.000 0.933 41 Q CB 0.691 28.685 28.738 -1.240 0.000 1.189 41 Q HN 0.320 nan 8.270 nan 0.000 0.417 42 H N -2.619 116.522 119.070 0.118 0.000 2.981 42 H HA 0.288 4.635 4.556 -0.348 0.000 0.327 42 H C -0.114 175.499 175.328 0.475 0.000 1.342 42 H CA -1.204 55.029 56.048 0.308 0.000 1.123 42 H CB 0.067 29.920 29.762 0.151 0.000 1.851 42 H HN 0.527 nan 8.280 nan 0.000 0.531 43 C N 0.433 119.967 119.300 0.390 0.000 2.403 43 C HA -0.171 4.092 4.460 -0.327 0.000 0.277 43 C C 3.027 178.061 174.990 0.073 0.000 1.248 43 C CA 1.742 60.909 59.018 0.249 0.000 1.762 43 C CB -1.649 26.223 27.740 0.221 0.000 2.014 43 C HN 0.876 nan 8.230 nan 0.000 0.486 44 A N 2.182 124.954 122.820 -0.081 0.000 1.940 44 A HA -0.196 3.928 4.320 -0.327 0.000 0.219 44 A C 1.480 178.966 177.584 -0.164 0.000 1.176 44 A CA 2.218 54.163 52.037 -0.154 0.000 0.631 44 A CB -0.600 18.302 19.000 -0.164 0.000 0.814 44 A HN 0.814 nan 8.150 nan 0.000 0.446 45 N N -1.673 116.913 118.700 -0.190 0.000 2.321 45 N HA 0.202 4.745 4.740 -0.327 0.000 0.242 45 N C -0.365 175.140 175.510 -0.009 0.000 1.141 45 N CA -0.136 52.906 53.050 -0.015 0.000 0.864 45 N CB -0.727 37.812 38.487 0.087 0.000 1.100 45 N HN 0.306 nan 8.380 nan 0.000 0.510 46 C N 0.597 119.833 119.300 -0.106 0.000 2.358 46 C HA 0.342 4.605 4.460 -0.327 0.000 0.342 46 C C 1.867 176.638 174.990 -0.367 0.000 1.234 46 C CA -0.443 58.315 59.018 -0.433 0.000 1.969 46 C CB 1.077 28.670 27.740 -0.245 0.000 2.346 46 C HN 0.588 nan 8.230 nan 0.000 0.525 47 Q N 2.583 122.041 119.800 -0.570 0.000 2.226 47 Q HA -0.045 4.099 4.340 -0.327 0.000 0.204 47 Q C 0.885 176.594 176.000 -0.484 0.000 0.975 47 Q CA 2.236 57.707 55.803 -0.554 0.000 0.866 47 Q CB -0.288 28.000 28.738 -0.749 0.000 0.915 47 Q HN 0.859 nan 8.270 nan 0.000 0.440 48 F N -0.552 119.305 119.950 -0.155 0.000 2.789 48 F HA 0.223 4.550 4.527 -0.333 0.000 0.300 48 F C 1.080 176.853 175.800 -0.044 0.000 1.132 48 F CA 0.068 58.014 58.000 -0.091 0.000 1.404 48 F CB -0.275 38.674 39.000 -0.086 0.000 1.114 48 F HN 0.104 nan 8.300 nan 0.000 0.584 49 M N 1.091 120.741 119.600 0.083 0.000 2.238 49 M HA 0.096 4.380 4.480 -0.327 0.000 0.347 49 M C -0.417 175.913 176.300 0.050 0.000 1.173 49 M CA 0.465 55.810 55.300 0.075 0.000 1.147 49 M CB 0.587 33.213 32.600 0.043 0.000 1.547 49 M HN 0.072 nan 8.290 nan 0.000 0.455 50 Q N 3.008 122.844 119.800 0.060 0.000 2.413 50 Q HA 0.364 4.508 4.340 -0.327 0.000 0.258 50 Q C 0.396 176.420 176.000 0.041 0.000 1.037 50 Q CA -0.398 55.433 55.803 0.046 0.000 0.764 50 Q CB 1.414 30.185 28.738 0.054 0.000 1.217 50 Q HN 0.892 nan 8.270 nan 0.000 0.490 51 A N 2.624 125.460 122.820 0.027 0.000 2.121 51 A HA -0.118 4.005 4.320 -0.327 0.000 0.218 51 A C 1.195 178.797 177.584 0.030 0.000 1.154 51 A CA 1.066 53.119 52.037 0.027 0.000 0.679 51 A CB 0.046 19.055 19.000 0.015 0.000 0.795 51 A HN 0.538 nan 8.150 nan 0.000 0.458 52 N N -0.660 118.057 118.700 0.028 0.000 2.336 52 N HA 0.130 4.674 4.740 -0.327 0.000 0.189 52 N C -0.435 175.096 175.510 0.034 0.000 1.113 52 N CA 0.353 53.420 53.050 0.028 0.000 0.858 52 N CB 0.531 39.030 38.487 0.021 0.000 0.970 52 N HN 0.207 nan 8.380 nan 0.000 0.471 53 V N -0.263 119.678 119.914 0.044 0.000 2.555 53 V HA 0.778 4.702 4.120 -0.327 0.000 0.302 53 V C 0.714 176.849 176.094 0.069 0.000 1.038 53 V CA -0.350 61.981 62.300 0.051 0.000 0.887 53 V CB 1.032 32.886 31.823 0.052 0.000 0.991 53 V HN 0.391 nan 8.190 nan 0.000 0.434 54 G N 3.354 112.197 108.800 0.071 0.000 2.725 54 G HA2 -0.049 3.714 3.960 -0.327 0.000 0.220 54 G HA3 -0.049 3.714 3.960 -0.327 0.000 0.220 54 G C -0.783 174.177 174.900 0.099 0.000 1.357 54 G CA 0.053 45.212 45.100 0.099 0.000 0.866 54 G HN 0.896 nan 8.290 nan 0.000 0.548 55 E N -0.167 120.115 120.200 0.137 0.000 2.383 55 E HA 0.555 4.709 4.350 -0.327 0.000 0.275 55 E C 1.018 177.714 176.600 0.160 0.000 0.918 55 E CA 0.841 57.314 56.400 0.121 0.000 0.764 55 E CB 1.369 31.129 29.700 0.100 0.000 1.252 55 E HN 2.435 nan 8.360 nan 0.000 0.449 56 G N 4.354 113.219 108.800 0.109 0.000 2.622 56 G HA2 -0.357 3.407 3.960 -0.327 0.000 0.307 56 G HA3 -0.357 3.407 3.960 -0.327 0.000 0.307 56 G C 0.510 175.437 174.900 0.044 0.000 1.226 56 G CA 0.727 45.883 45.100 0.093 0.000 0.997 56 G HN 0.638 nan 8.290 nan 0.000 0.551 57 D N 0.607 120.994 120.400 -0.022 0.000 2.349 57 D HA 0.149 4.593 4.640 -0.327 0.000 0.224 57 D C 0.322 176.354 176.300 -0.447 0.000 1.029 57 D CA 0.383 54.227 54.000 -0.261 0.000 0.879 57 D CB -0.030 40.521 40.800 -0.416 0.000 0.906 57 D HN 0.366 nan 8.370 nan 0.000 0.528 58 W N 2.021 123.348 121.300 0.045 0.000 2.282 58 W HA 0.335 5.029 4.660 0.056 0.000 0.322 58 W C 0.592 177.133 176.519 0.036 0.000 1.011 58 W CA -0.839 56.531 57.345 0.041 0.000 1.392 58 W CB 0.962 30.440 29.460 0.030 0.000 1.215 58 W HN -0.500 nan 8.180 nan 0.000 0.394 59 K N 1.391 121.899 120.400 0.179 0.000 2.313 59 K HA 0.731 4.855 4.320 -0.327 0.000 0.235 59 K C 0.363 177.036 176.600 0.122 0.000 1.035 59 K CA -1.064 55.299 56.287 0.127 0.000 0.868 59 K CB 1.084 33.630 32.500 0.077 0.000 1.232 59 K HN 0.504 nan 8.250 nan 0.000 0.459 60 G N -0.383 108.474 108.800 0.095 0.000 2.537 60 G HA2 0.389 4.153 3.960 -0.327 0.000 0.273 60 G HA3 0.389 4.153 3.960 -0.327 0.000 0.273 60 G C -0.842 174.118 174.900 0.100 0.000 1.189 60 G CA -0.291 44.862 45.100 0.090 0.000 0.881 60 G HN 0.494 nan 8.290 nan 0.000 0.535 61 C N 0.646 120.018 119.300 0.119 0.000 2.551 61 C HA 0.449 4.713 4.460 -0.327 0.000 0.332 61 C C 1.345 176.408 174.990 0.121 0.000 1.139 61 C CA -0.602 58.511 59.018 0.157 0.000 1.328 61 C CB 0.821 28.705 27.740 0.240 0.000 1.903 61 C HN 0.935 nan 8.230 nan 0.000 0.459 62 Q N 2.427 122.288 119.800 0.101 0.000 2.248 62 Q HA -0.143 4.000 4.340 -0.327 0.000 0.208 62 Q C 1.422 177.347 176.000 -0.126 0.000 0.984 62 Q CA 1.560 57.376 55.803 0.022 0.000 0.875 62 Q CB 0.069 28.871 28.738 0.107 0.000 0.910 62 Q HN 0.828 nan 8.270 nan 0.000 0.433 63 L N -1.118 119.969 121.223 -0.227 0.000 2.492 63 L HA 0.059 4.203 4.340 -0.327 0.000 0.223 63 L C 0.184 176.686 176.870 -0.614 0.000 1.132 63 L CA 0.202 54.751 54.840 -0.484 0.000 0.850 63 L CB 0.149 41.803 42.059 -0.676 0.000 0.966 63 L HN 0.064 nan 8.230 nan 0.000 0.454 64 F N 1.299 121.168 119.950 -0.134 0.000 2.531 64 F HA 0.344 4.682 4.527 -0.314 0.000 0.333 64 F C -2.107 173.647 175.800 -0.077 0.000 1.292 64 F CA -2.454 55.477 58.000 -0.115 0.000 1.184 64 F CB 0.417 39.328 39.000 -0.147 0.000 1.426 64 F HN -0.175 nan 8.300 nan 0.000 0.559 65 P HA 0.131 nan 4.420 nan 0.000 0.264 65 P C 0.920 178.244 177.300 0.039 0.000 1.193 65 P CA 0.915 64.030 63.100 0.024 0.000 0.763 65 P CB 1.160 32.851 31.700 -0.015 0.000 0.810 66 G N 2.113 110.934 108.800 0.035 0.000 2.179 66 G HA2 -0.239 3.525 3.960 -0.327 0.000 0.260 66 G HA3 -0.239 3.525 3.960 -0.327 0.000 0.260 66 G C 0.093 175.010 174.900 0.029 0.000 0.977 66 G CA 0.285 45.401 45.100 0.027 0.000 0.641 66 G HN 0.594 nan 8.290 nan 0.000 0.533 67 K N -0.995 119.433 120.400 0.046 0.000 2.331 67 K HA 0.880 5.004 4.320 -0.327 0.000 0.238 67 K C -0.330 176.288 176.600 0.029 0.000 1.058 67 K CA -0.972 55.328 56.287 0.023 0.000 0.871 67 K CB 1.670 34.177 32.500 0.011 0.000 1.292 67 K HN 0.086 nan 8.250 nan 0.000 0.470 68 L N 2.030 123.263 121.223 0.017 0.000 2.381 68 L HA 0.560 4.704 4.340 -0.327 0.000 0.268 68 L C -0.709 176.238 176.870 0.129 0.000 0.997 68 L CA -1.095 53.806 54.840 0.102 0.000 0.818 68 L CB 1.533 43.697 42.059 0.174 0.000 1.310 68 L HN 0.579 nan 8.230 nan 0.000 0.416 69 I N -1.169 119.489 120.570 0.147 0.000 3.100 69 I HA 0.555 4.529 4.170 -0.327 0.000 0.312 69 I C -0.355 175.887 176.117 0.207 0.000 1.063 69 I CA -0.635 60.757 61.300 0.153 0.000 1.031 69 I CB 1.175 39.172 38.000 -0.006 0.000 1.243 69 I HN 0.419 nan 8.210 nan 0.000 0.483 70 N N 1.072 119.815 118.700 0.072 0.000 2.421 70 N HA 0.220 4.764 4.740 -0.327 0.000 0.285 70 N C 0.950 176.390 175.510 -0.118 0.000 1.027 70 N CA -0.339 52.483 53.050 -0.381 0.000 0.918 70 N CB 2.182 40.302 38.487 -0.611 0.000 1.152 70 N HN 0.760 nan 8.380 nan 0.000 0.485 71 V N 1.278 121.104 119.914 -0.146 0.000 2.688 71 V HA -0.093 3.831 4.120 -0.327 0.000 0.256 71 V C 0.970 177.141 176.094 0.128 0.000 1.084 71 V CA 1.311 63.616 62.300 0.008 0.000 1.103 71 V CB -0.470 31.349 31.823 -0.007 0.000 0.688 71 V HN 0.558 nan 8.190 nan 0.000 0.480 72 N N 1.236 119.952 118.700 0.027 0.000 2.268 72 N HA 0.251 4.794 4.740 -0.327 0.000 0.204 72 N C 0.834 176.379 175.510 0.060 0.000 1.124 72 N CA 0.798 53.882 53.050 0.058 0.000 0.838 72 N CB 0.793 39.237 38.487 -0.071 0.000 0.994 72 N HN 0.677 nan 8.380 nan 0.000 0.489 73 G N -0.629 108.231 108.800 0.100 0.000 2.531 73 G HA2 0.435 4.199 3.960 -0.327 0.000 0.281 73 G HA3 0.435 4.199 3.960 -0.327 0.000 0.281 73 G C -1.264 173.814 174.900 0.298 0.000 1.382 73 G CA -0.349 44.805 45.100 0.090 0.000 1.045 73 G HN 0.270 nan 8.290 nan 0.000 0.533 74 W N -1.508 119.807 121.300 0.024 0.000 3.298 74 W HA 0.446 4.900 4.660 -0.343 0.000 0.302 74 W C -0.917 175.721 176.519 0.199 0.000 1.255 74 W CA -1.030 56.405 57.345 0.149 0.000 1.196 74 W CB 0.826 30.311 29.460 0.042 0.000 1.364 74 W HN 0.901 nan 8.180 nan 0.000 0.566 75 C N 2.751 121.649 119.300 -0.670 0.000 3.288 75 C HA 0.804 5.068 4.460 -0.327 0.000 0.318 75 C C 1.187 175.261 174.990 -1.526 0.000 1.356 75 C CA -0.128 58.502 59.018 -0.646 0.000 1.359 75 C CB 1.220 29.001 27.740 0.068 0.000 1.688 75 C HN 1.508 nan 8.230 nan 0.000 0.467 76 A N 1.023 123.322 122.820 -0.867 0.000 2.186 76 A HA 0.004 4.128 4.320 -0.327 0.000 0.219 76 A C 2.085 179.556 177.584 -0.188 0.000 1.159 76 A CA 2.181 53.946 52.037 -0.454 0.000 0.680 76 A CB -0.625 18.361 19.000 -0.024 0.000 0.787 76 A HN 1.341 nan 8.150 nan 0.000 0.467 77 S N -1.949 113.646 115.700 -0.175 0.000 2.593 77 S HA 0.041 4.315 4.470 -0.327 0.000 0.217 77 S C 0.201 174.863 174.600 0.102 0.000 0.966 77 S CA -0.734 57.455 58.200 -0.019 0.000 0.914 77 S CB -0.425 62.723 63.200 -0.087 0.000 0.776 77 S HN 0.603 nan 8.310 nan 0.000 0.523 78 W N 2.652 123.839 121.300 -0.188 0.000 2.409 78 W HA 0.114 4.571 4.660 -0.339 0.000 0.338 78 W C -0.582 175.968 176.519 0.051 0.000 1.273 78 W CA 1.011 58.313 57.345 -0.071 0.000 1.299 78 W CB 0.221 29.610 29.460 -0.118 0.000 1.192 78 W HN -0.008 nan 8.180 nan 0.000 0.565 79 T N 7.929 121.959 114.554 -0.873 0.000 2.971 79 T HA 0.213 4.367 4.350 -0.327 0.000 0.304 79 T C -0.836 173.014 174.700 -1.418 0.000 1.038 79 T CA -0.899 60.675 62.100 -0.877 0.000 1.007 79 T CB 1.204 69.757 68.868 -0.526 0.000 1.055 79 T HN 0.468 nan 8.240 nan 0.000 0.451 80 L N 3.250 123.754 121.223 -1.199 0.000 2.578 80 L HA 0.200 4.343 4.340 -0.327 0.000 0.279 80 L C 0.668 177.242 176.870 -0.494 0.000 1.227 80 L CA 0.349 54.735 54.840 -0.756 0.000 0.900 80 L CB 0.168 42.095 42.059 -0.221 0.000 1.144 80 L HN 0.574 nan 8.230 nan 0.000 0.496 81 K N 4.770 124.952 120.400 -0.363 0.000 2.336 81 K HA 0.275 4.399 4.320 -0.327 0.000 0.290 81 K C 0.418 176.913 176.600 -0.174 0.000 1.067 81 K CA 0.542 56.670 56.287 -0.265 0.000 0.962 81 K CB 0.535 32.927 32.500 -0.179 0.000 1.008 81 K HN 0.849 nan 8.250 nan 0.000 0.467 82 A N 3.776 126.487 122.820 -0.180 0.000 2.343 82 A HA 0.247 4.371 4.320 -0.327 0.000 0.223 82 A C 0.739 178.265 177.584 -0.097 0.000 1.214 82 A CA 0.274 52.239 52.037 -0.120 0.000 0.900 82 A CB 0.455 19.384 19.000 -0.120 0.000 0.942 82 A HN 0.754 nan 8.150 nan 0.000 0.507 83 G N 0.000 108.733 108.800 -0.112 0.000 5.446 83 G HA2 0.000 3.764 3.960 -0.327 0.000 0.244 83 G HA3 0.000 3.764 3.960 -0.327 0.000 0.244 83 G CA 0.000 45.050 45.100 -0.084 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925