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 1chj_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEYLTNPXKY IPGTKMAFGG AKKEKDRNDL DATA SEQUENCE ITYLKKATE 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 -5 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.747 174.700 0.078 0.000 1.109 -5 T CA 0.000 62.151 62.100 0.084 0.000 1.349 -5 T CB 0.000 68.913 68.868 0.076 0.000 0.612 -4 E N 0.415 120.683 120.200 0.113 0.000 3.191 -4 E HA 0.430 4.802 4.350 0.036 0.000 0.192 -4 E C -1.334 175.355 176.600 0.148 0.000 0.972 -4 E CA -0.279 56.177 56.400 0.094 0.000 1.266 -4 E CB 1.107 30.855 29.700 0.081 0.000 1.076 -4 E HN 0.388 nan 8.360 nan 0.000 0.462 -3 F N 0.899 120.853 119.950 0.008 0.000 2.539 -3 F HA 0.533 5.079 4.527 0.032 0.000 0.318 -3 F C -1.217 174.580 175.800 -0.005 0.000 1.135 -3 F CA -0.669 57.334 58.000 0.005 0.000 0.915 -3 F CB 1.055 40.056 39.000 0.003 0.000 1.176 -3 F HN -0.345 nan 8.300 nan 0.000 0.440 -2 K N 4.767 124.630 120.400 -0.894 0.000 2.259 -2 K HA 0.776 5.118 4.320 0.036 0.000 0.252 -2 K C -0.278 175.701 176.600 -1.035 0.000 0.936 -2 K CA -1.005 54.814 56.287 -0.780 0.000 0.810 -2 K CB 2.064 34.358 32.500 -0.343 0.000 1.143 -2 K HN 0.832 nan 8.250 nan 0.000 0.427 2 S N -0.025 115.694 115.700 0.031 0.000 2.481 2 S HA 0.496 4.988 4.470 0.036 0.000 0.276 2 S C 1.497 176.145 174.600 0.080 0.000 1.247 2 S CA 0.715 58.940 58.200 0.043 0.000 1.053 2 S CB 0.852 64.071 63.200 0.032 0.000 0.925 2 S HN 1.590 nan 8.310 nan 0.000 0.491 3 A N 5.887 128.760 122.820 0.088 0.000 1.897 3 A HA 0.024 4.366 4.320 0.036 0.000 0.215 3 A C 2.039 179.719 177.584 0.160 0.000 1.181 3 A CA 1.131 53.257 52.037 0.148 0.000 0.620 3 A CB -0.356 18.710 19.000 0.110 0.000 0.821 3 A HN 0.872 nan 8.150 nan 0.000 0.443 4 K N -0.281 120.174 120.400 0.092 0.000 2.097 4 K HA -0.114 4.228 4.320 0.036 0.000 0.205 4 K C 2.111 178.726 176.600 0.024 0.000 1.050 4 K CA 1.513 57.837 56.287 0.061 0.000 0.938 4 K CB -0.075 32.449 32.500 0.040 0.000 0.718 4 K HN 0.342 nan 8.250 nan 0.000 0.442 5 K N 0.792 121.211 120.400 0.030 0.000 2.057 5 K HA -0.098 4.244 4.320 0.036 0.000 0.207 5 K C 2.009 178.608 176.600 -0.001 0.000 1.049 5 K CA 1.746 58.042 56.287 0.015 0.000 0.931 5 K CB -0.663 31.852 32.500 0.026 0.000 0.714 5 K HN 0.194 nan 8.250 nan 0.000 0.440 6 G N -0.158 108.659 108.800 0.029 0.000 2.402 6 G HA2 -0.214 3.768 3.960 0.036 0.000 0.216 6 G HA3 -0.214 3.768 3.960 0.036 0.000 0.216 6 G C 1.627 176.366 174.900 -0.270 0.000 1.162 6 G CA 0.875 45.987 45.100 0.020 0.000 0.777 6 G HN 0.438 nan 8.290 nan 0.000 0.539 7 A N 0.884 123.463 122.820 -0.401 0.000 1.908 7 A HA -0.104 4.238 4.320 0.036 0.000 0.218 7 A C 2.665 180.006 177.584 -0.405 0.000 1.181 7 A CA 2.944 54.458 52.037 -0.871 0.000 0.627 7 A CB -1.152 17.662 19.000 -0.309 0.000 0.818 7 A HN 0.584 nan 8.150 nan 0.000 0.445 8 T N -1.930 112.517 114.554 -0.178 0.000 2.904 8 T HA 0.011 4.383 4.350 0.036 0.000 0.267 8 T C 1.834 176.494 174.700 -0.067 0.000 1.059 8 T CA 1.232 63.282 62.100 -0.085 0.000 1.137 8 T CB -0.526 68.317 68.868 -0.041 0.000 0.879 8 T HN 0.298 nan 8.240 nan 0.000 0.467 9 L N -0.640 120.542 121.223 -0.069 0.000 2.046 9 L HA 0.075 4.437 4.340 0.036 0.000 0.208 9 L C 2.467 179.300 176.870 -0.062 0.000 1.077 9 L CA 1.596 56.414 54.840 -0.037 0.000 0.747 9 L CB -0.692 41.365 42.059 -0.002 0.000 0.896 9 L HN 0.212 nan 8.230 nan 0.000 0.432 10 F N 1.180 120.991 119.950 -0.230 0.000 2.069 10 F HA -0.257 4.291 4.527 0.035 0.000 0.298 10 F C 2.572 178.286 175.800 -0.144 0.000 1.113 10 F CA 1.664 59.530 58.000 -0.222 0.000 1.214 10 F CB -0.128 38.651 39.000 -0.368 0.000 0.978 10 F HN -0.097 nan 8.300 nan 0.000 0.474 11 K N -0.558 119.864 120.400 0.037 0.000 2.032 11 K HA -0.203 4.139 4.320 0.036 0.000 0.209 11 K C 2.027 178.579 176.600 -0.080 0.000 1.048 11 K CA 2.187 58.479 56.287 0.008 0.000 0.927 11 K CB -1.237 31.277 32.500 0.025 0.000 0.712 11 K HN 0.478 nan 8.250 nan 0.000 0.441 12 T N -1.288 113.220 114.554 -0.076 0.000 3.043 12 T HA 0.046 4.417 4.350 0.036 0.000 0.263 12 T C 1.750 176.405 174.700 -0.075 0.000 1.094 12 T CA 0.400 62.464 62.100 -0.060 0.000 1.127 12 T CB 0.117 68.969 68.868 -0.026 0.000 0.905 12 T HN 0.194 nan 8.240 nan 0.000 0.490 13 R N -1.286 119.130 120.500 -0.141 0.000 2.469 13 R HA 0.426 4.788 4.340 0.036 0.000 0.250 13 R C 1.304 177.406 176.300 -0.330 0.000 0.909 13 R CA 0.209 56.234 56.100 -0.125 0.000 1.050 13 R CB 0.421 30.701 30.300 -0.034 0.000 1.256 13 R HN 0.371 nan 8.270 nan 0.000 0.550 14 C N -0.666 118.284 119.300 -0.583 0.000 3.095 14 C HA 0.209 4.691 4.460 0.036 0.000 0.472 14 C C 1.877 176.424 174.990 -0.739 0.000 1.348 14 C CA -0.439 58.080 59.018 -0.832 0.000 2.206 14 C CB -0.332 26.459 27.740 -1.582 0.000 3.088 14 C HN 0.315 nan 8.230 nan 0.000 0.599 15 L N 2.113 122.927 121.223 -0.681 0.000 2.187 15 L HA -0.172 4.190 4.340 0.036 0.000 0.213 15 L C 2.575 179.401 176.870 -0.073 0.000 1.100 15 L CA 1.921 56.639 54.840 -0.203 0.000 0.765 15 L CB -0.866 41.186 42.059 -0.012 0.000 0.904 15 L HN 0.488 nan 8.230 nan 0.000 0.437 16 Q N -1.345 118.386 119.800 -0.115 0.000 2.096 16 Q HA -0.219 4.143 4.340 0.036 0.000 0.204 16 Q C 1.616 177.575 176.000 -0.069 0.000 0.982 16 Q CA 2.318 58.081 55.803 -0.066 0.000 0.850 16 Q CB -0.079 28.623 28.738 -0.060 0.000 0.901 16 Q HN 0.657 nan 8.270 nan 0.000 0.422 17 C N 0.038 119.270 119.300 -0.112 0.000 3.183 17 C HA 0.421 4.903 4.460 0.036 0.000 0.285 17 C C 0.279 175.120 174.990 -0.249 0.000 1.313 17 C CA -0.694 58.214 59.018 -0.184 0.000 1.711 17 C CB -0.576 27.000 27.740 -0.272 0.000 2.135 17 C HN 0.424 nan 8.230 nan 0.000 0.651 18 H N 0.145 119.195 119.070 -0.034 0.000 2.946 18 H HA 0.519 5.097 4.556 0.037 0.000 0.365 18 H C -0.489 174.967 175.328 0.213 0.000 1.197 18 H CA 0.204 56.294 56.048 0.072 0.000 1.131 18 H CB 2.091 31.904 29.762 0.085 0.000 1.849 18 H HN 0.217 nan 8.280 nan 0.000 0.555 19 T N -1.806 112.958 114.554 0.350 0.000 2.907 19 T HA 0.427 4.799 4.350 0.036 0.000 0.292 19 T C 0.802 175.606 174.700 0.174 0.000 1.043 19 T CA -0.436 61.811 62.100 0.246 0.000 1.003 19 T CB 1.495 70.440 68.868 0.128 0.000 1.084 19 T HN 0.398 nan 8.240 nan 0.000 0.483 20 V N -2.091 117.860 119.914 0.062 0.000 3.484 20 V HA 0.315 4.457 4.120 0.036 0.000 0.252 20 V C 0.649 176.810 176.094 0.111 0.000 1.282 20 V CA -0.097 62.197 62.300 -0.009 0.000 1.104 20 V CB -0.351 31.336 31.823 -0.227 0.000 0.868 20 V HN 0.940 nan 8.190 nan 0.000 0.457 21 E N 2.641 122.870 120.200 0.049 0.000 2.404 21 E HA 0.078 4.450 4.350 0.036 0.000 0.261 21 E C -0.039 176.456 176.600 -0.176 0.000 1.074 21 E CA -0.406 55.983 56.400 -0.020 0.000 0.917 21 E CB 0.771 30.443 29.700 -0.046 0.000 0.965 21 E HN 0.636 nan 8.360 nan 0.000 0.433 22 K N 0.686 120.750 120.400 -0.561 0.000 2.412 22 K HA 0.272 4.614 4.320 0.036 0.000 0.284 22 K C 0.786 177.226 176.600 -0.267 0.000 1.046 22 K CA 0.719 56.617 56.287 -0.649 0.000 0.999 22 K CB -0.141 31.864 32.500 -0.825 0.000 0.941 22 K HN 0.737 nan 8.250 nan 0.000 0.474 23 G N 2.336 111.035 108.800 -0.169 0.000 2.157 23 G HA2 -0.203 3.778 3.960 0.036 0.000 0.239 23 G HA3 -0.203 3.778 3.960 0.036 0.000 0.239 23 G C 0.363 175.207 174.900 -0.095 0.000 0.982 23 G CA -0.258 44.774 45.100 -0.112 0.000 0.650 23 G HN 1.009 nan 8.290 nan 0.000 0.527 24 G N 0.476 109.220 108.800 -0.094 0.000 2.476 24 G HA2 0.680 4.662 3.960 0.036 0.000 0.269 24 G HA3 0.680 4.662 3.960 0.036 0.000 0.269 24 G C -1.858 172.985 174.900 -0.095 0.000 1.195 24 G CA -0.469 44.596 45.100 -0.058 0.000 0.843 24 G HN 0.314 nan 8.290 nan 0.000 0.545 25 P HA 0.276 nan 4.420 nan 0.000 0.287 25 P C -0.671 176.587 177.300 -0.071 0.000 1.270 25 P CA -0.607 62.420 63.100 -0.120 0.000 0.844 25 P CB 1.509 33.177 31.700 -0.052 0.000 1.068 26 H N 1.433 120.523 119.070 0.033 0.000 2.679 26 H HA 0.280 4.858 4.556 0.037 0.000 0.369 26 H C 0.888 176.235 175.328 0.032 0.000 1.178 26 H CA 0.303 56.368 56.048 0.028 0.000 1.419 26 H CB 0.896 30.731 29.762 0.120 0.000 1.458 26 H HN 0.434 nan 8.280 nan 0.000 0.605 27 K N 0.105 120.593 120.400 0.147 0.000 1.874 27 K HA 0.218 4.560 4.320 0.036 0.000 0.303 27 K C 1.539 178.174 176.600 0.058 0.000 0.934 27 K CA -0.615 55.712 56.287 0.068 0.000 0.681 27 K CB 0.178 32.687 32.500 0.016 0.000 3.365 27 K HN 0.083 nan 8.250 nan 0.000 1.184 28 V N 1.790 121.692 119.914 -0.020 0.000 2.255 28 V HA -0.136 4.005 4.120 0.036 0.000 0.247 28 V C 1.296 177.380 176.094 -0.017 0.000 1.051 28 V CA 2.072 64.364 62.300 -0.014 0.000 1.018 28 V CB -0.658 31.129 31.823 -0.059 0.000 0.641 28 V HN 0.703 nan 8.190 nan 0.000 0.445 29 G N 0.070 108.679 108.800 -0.319 0.000 2.451 29 G HA2 0.515 4.497 3.960 0.036 0.000 0.303 29 G HA3 0.515 4.497 3.960 0.036 0.000 0.303 29 G C -2.869 171.709 174.900 -0.536 0.000 1.166 29 G CA -0.982 43.693 45.100 -0.709 0.000 0.884 29 G HN 0.232 nan 8.290 nan 0.000 0.514 30 P HA 0.057 nan 4.420 nan 0.000 0.274 30 P C -0.010 177.350 177.300 0.100 0.000 1.246 30 P CA -0.761 61.923 63.100 -0.694 0.000 0.795 30 P CB 0.660 31.777 31.700 -0.972 0.000 1.006 31 N N 1.487 120.461 118.700 0.457 0.000 2.492 31 N HA 0.003 4.765 4.740 0.036 0.000 0.262 31 N C 0.307 175.902 175.510 0.142 0.000 1.202 31 N CA 0.074 53.262 53.050 0.231 0.000 0.926 31 N CB 0.275 38.819 38.487 0.096 0.000 1.078 31 N HN 0.319 nan 8.380 nan 0.000 0.454 32 L N 2.223 123.491 121.223 0.075 0.000 2.628 32 L HA 0.108 4.470 4.340 0.036 0.000 0.229 32 L C 0.550 177.389 176.870 -0.052 0.000 1.137 32 L CA -0.319 54.487 54.840 -0.057 0.000 0.909 32 L CB -0.629 41.317 42.059 -0.187 0.000 1.137 32 L HN 0.597 nan 8.230 nan 0.000 0.470 33 H N 0.417 119.453 119.070 -0.058 0.000 2.897 33 H HA 0.222 4.800 4.556 0.038 0.000 0.347 33 H C 1.246 176.550 175.328 -0.040 0.000 1.068 33 H CA 1.007 57.020 56.048 -0.059 0.000 1.426 33 H CB 0.765 30.504 29.762 -0.039 0.000 1.410 33 H HN 0.245 nan 8.280 nan 0.000 0.597 34 G N 4.016 112.715 108.800 -0.169 0.000 2.225 34 G HA2 -0.341 3.641 3.960 0.036 0.000 0.267 34 G HA3 -0.341 3.641 3.960 0.036 0.000 0.267 34 G C 1.151 176.012 174.900 -0.064 0.000 1.024 34 G CA 0.626 45.676 45.100 -0.084 0.000 0.784 34 G HN 0.633 nan 8.290 nan 0.000 0.507 35 I N -0.339 120.123 120.570 -0.181 0.000 2.179 35 I HA 0.170 4.362 4.170 0.036 0.000 0.242 35 I C 1.320 177.333 176.117 -0.173 0.000 1.088 35 I CA 0.397 61.544 61.300 -0.254 0.000 1.357 35 I CB -0.239 37.420 38.000 -0.569 0.000 1.051 35 I HN 0.182 nan 8.210 nan 0.000 0.409 36 F N 1.566 121.498 119.950 -0.029 0.000 2.557 36 F HA 0.378 4.925 4.527 0.033 0.000 0.384 36 F C 1.578 177.373 175.800 -0.008 0.000 1.057 36 F CA 0.676 58.674 58.000 -0.002 0.000 1.169 36 F CB -0.148 38.806 39.000 -0.077 0.000 1.070 36 F HN 0.283 nan 8.300 nan 0.000 0.554 37 G N 2.399 111.300 108.800 0.168 0.000 2.234 37 G HA2 -0.245 3.737 3.960 0.036 0.000 0.235 37 G HA3 -0.245 3.737 3.960 0.036 0.000 0.235 37 G C 0.670 175.525 174.900 -0.075 0.000 0.997 37 G CA -0.476 44.633 45.100 0.016 0.000 0.623 37 G HN 0.552 nan 8.290 nan 0.000 0.514 38 R N 0.309 120.810 120.500 0.002 0.000 2.543 38 R HA 0.570 4.932 4.340 0.036 0.000 0.268 38 R C -0.106 176.147 176.300 -0.079 0.000 1.067 38 R CA -0.456 55.649 56.100 0.009 0.000 1.142 38 R CB 0.323 30.687 30.300 0.106 0.000 1.110 38 R HN 0.491 nan 8.270 nan 0.000 0.549 39 H N -0.828 118.210 119.070 -0.053 0.000 2.525 39 H HA 0.126 4.703 4.556 0.034 0.000 0.340 39 H C 0.045 175.270 175.328 -0.171 0.000 1.168 39 H CA -0.339 55.581 56.048 -0.214 0.000 1.247 39 H CB 1.239 30.880 29.762 -0.201 0.000 1.568 39 H HN 0.593 nan 8.280 nan 0.000 0.536 40 S N 0.656 116.241 115.700 -0.193 0.000 2.558 40 S HA 0.160 4.652 4.470 0.036 0.000 0.291 40 S C 1.274 175.729 174.600 -0.242 0.000 1.306 40 S CA -0.090 58.070 58.200 -0.066 0.000 1.056 40 S CB -0.042 63.051 63.200 -0.179 0.000 0.836 40 S HN 1.247 nan 8.310 nan 0.000 0.504 41 G N 2.071 110.523 108.800 -0.580 0.000 2.323 41 G HA2 -0.220 3.762 3.960 0.036 0.000 0.292 41 G HA3 -0.220 3.762 3.960 0.036 0.000 0.292 41 G C 0.347 174.802 174.900 -0.741 0.000 1.040 41 G CA 0.447 44.581 45.100 -1.610 0.000 0.942 41 G HN 0.793 nan 8.290 nan 0.000 0.506 42 Q N -1.315 118.372 119.800 -0.190 0.000 2.189 42 Q HA 0.447 4.809 4.340 0.036 0.000 0.223 42 Q C 1.267 177.423 176.000 0.261 0.000 0.828 42 Q CA 0.476 56.328 55.803 0.082 0.000 0.967 42 Q CB 1.082 29.862 28.738 0.069 0.000 1.139 42 Q HN 0.929 nan 8.270 nan 0.000 0.497 43 A N 2.509 125.599 122.820 0.451 0.000 2.462 43 A HA 0.174 4.516 4.320 0.036 0.000 0.243 43 A C 0.238 178.035 177.584 0.355 0.000 1.076 43 A CA -0.183 52.072 52.037 0.364 0.000 0.773 43 A CB 0.046 19.238 19.000 0.321 0.000 1.010 43 A HN 0.290 nan 8.150 nan 0.000 0.493 44 E N 1.470 121.845 120.200 0.292 0.000 2.227 44 E HA 0.502 4.874 4.350 0.036 0.000 0.282 44 E C 0.616 177.392 176.600 0.294 0.000 1.015 44 E CA -0.270 56.277 56.400 0.245 0.000 0.823 44 E CB 0.755 30.554 29.700 0.165 0.000 1.081 44 E HN 1.679 nan 8.360 nan 0.000 0.396 45 G N 2.327 111.257 108.800 0.217 0.000 2.131 45 G HA2 -0.306 3.676 3.960 0.036 0.000 0.223 45 G HA3 -0.306 3.676 3.960 0.036 0.000 0.223 45 G C -0.810 174.209 174.900 0.198 0.000 0.990 45 G CA 0.311 45.527 45.100 0.193 0.000 0.671 45 G HN 0.616 nan 8.290 nan 0.000 0.521 46 Y N 0.798 121.052 120.300 -0.077 0.000 2.409 46 Y HA 0.677 5.249 4.550 0.036 0.000 0.343 46 Y C 0.215 175.927 175.900 -0.313 0.000 0.973 46 Y CA -0.703 57.155 58.100 -0.404 0.000 1.064 46 Y CB 2.231 40.054 38.460 -1.062 0.000 1.207 46 Y HN 0.108 nan 8.280 nan 0.000 0.452 47 S N 6.363 121.387 115.700 -1.127 0.000 3.036 47 S HA 0.299 4.791 4.470 0.036 0.000 0.301 47 S C -1.001 173.236 174.600 -0.606 0.000 1.205 47 S CA -0.250 57.541 58.200 -0.682 0.000 0.999 47 S CB -0.982 61.917 63.200 -0.501 0.000 1.337 47 S HN 0.555 nan 8.310 nan 0.000 0.515 48 Y N 1.916 122.143 120.300 -0.122 0.000 2.298 48 Y HA 0.272 4.845 4.550 0.038 0.000 0.329 48 Y C 1.734 177.660 175.900 0.043 0.000 1.293 48 Y CA -0.563 57.598 58.100 0.102 0.000 1.388 48 Y CB 0.375 38.950 38.460 0.192 0.000 1.309 48 Y HN 0.477 nan 8.280 nan 0.000 0.544 49 T N -2.614 112.097 114.554 0.261 0.000 2.726 49 T HA 0.039 4.411 4.350 0.036 0.000 0.294 49 T C 0.564 175.336 174.700 0.119 0.000 1.013 49 T CA -0.510 61.679 62.100 0.148 0.000 0.996 49 T CB 0.596 69.546 68.868 0.137 0.000 1.016 49 T HN 0.553 nan 8.240 nan 0.000 0.529 50 D N 0.475 120.918 120.400 0.072 0.000 2.149 50 D HA 0.031 4.692 4.640 0.036 0.000 0.201 50 D C 2.398 178.718 176.300 0.034 0.000 0.972 50 D CA 1.498 55.523 54.000 0.042 0.000 0.835 50 D CB -0.856 39.959 40.800 0.025 0.000 0.966 50 D HN 0.715 nan 8.370 nan 0.000 0.476 51 A N 1.314 124.164 122.820 0.050 0.000 1.873 51 A HA -0.274 4.068 4.320 0.036 0.000 0.218 51 A C 2.061 179.670 177.584 0.042 0.000 1.193 51 A CA 1.900 53.965 52.037 0.047 0.000 0.629 51 A CB -0.791 18.253 19.000 0.074 0.000 0.826 51 A HN 0.229 nan 8.150 nan 0.000 0.447 52 N N 0.179 118.928 118.700 0.082 0.000 2.058 52 N HA -0.137 4.625 4.740 0.036 0.000 0.191 52 N C 1.831 177.309 175.510 -0.053 0.000 1.037 52 N CA 1.845 54.934 53.050 0.063 0.000 0.848 52 N CB -0.301 38.289 38.487 0.172 0.000 1.021 52 N HN 0.519 nan 8.380 nan 0.000 0.422 53 I N 1.432 121.959 120.570 -0.073 0.000 2.113 53 I HA -0.287 3.905 4.170 0.036 0.000 0.242 53 I C 1.915 177.964 176.117 -0.113 0.000 1.064 53 I CA 1.321 62.546 61.300 -0.124 0.000 1.320 53 I CB -0.362 37.598 38.000 -0.067 0.000 1.028 53 I HN 0.175 nan 8.210 nan 0.000 0.406 54 K N 0.551 120.905 120.400 -0.077 0.000 2.439 54 K HA -0.142 4.200 4.320 0.036 0.000 0.197 54 K C 1.852 178.394 176.600 -0.096 0.000 1.041 54 K CA 0.675 56.916 56.287 -0.077 0.000 0.970 54 K CB -0.200 32.269 32.500 -0.051 0.000 0.773 54 K HN 0.164 nan 8.250 nan 0.000 0.479 55 K N 1.623 121.958 120.400 -0.107 0.000 2.076 55 K HA -0.062 4.280 4.320 0.036 0.000 0.204 55 K C 0.489 176.989 176.600 -0.167 0.000 1.051 55 K CA 0.605 56.809 56.287 -0.138 0.000 0.949 55 K CB -0.194 32.219 32.500 -0.144 0.000 0.726 55 K HN 0.240 nan 8.250 nan 0.000 0.443 56 N N 0.384 118.973 118.700 -0.186 0.000 2.714 56 N HA -0.150 4.612 4.740 0.036 0.000 0.253 56 N C -1.300 174.102 175.510 -0.179 0.000 1.024 56 N CA 0.339 53.267 53.050 -0.203 0.000 0.726 56 N CB -0.818 37.529 38.487 -0.235 0.000 0.908 56 N HN -0.016 nan 8.380 nan 0.000 0.542 57 V N 1.691 121.391 119.914 -0.355 0.000 2.572 57 V HA 0.167 4.309 4.120 0.036 0.000 0.291 57 V C 1.061 176.701 176.094 -0.756 0.000 1.039 57 V CA -0.157 61.768 62.300 -0.625 0.000 1.055 57 V CB 1.394 32.507 31.823 -1.184 0.000 0.969 57 V HN 0.300 nan 8.190 nan 0.000 0.482 58 L N 5.784 126.696 121.223 -0.518 0.000 2.255 58 L HA 0.446 4.808 4.340 0.036 0.000 0.289 58 L C -0.540 176.107 176.870 -0.372 0.000 1.046 58 L CA -0.204 54.340 54.840 -0.495 0.000 0.816 58 L CB 0.498 42.313 42.059 -0.407 0.000 1.197 58 L HN 0.687 nan 8.230 nan 0.000 0.427 59 W N 5.112 126.343 121.300 -0.114 0.000 2.356 59 W HA 0.336 5.018 4.660 0.036 0.000 0.311 59 W C -0.249 176.320 176.519 0.083 0.000 1.328 59 W CA -0.511 56.793 57.345 -0.069 0.000 1.251 59 W CB 0.682 30.018 29.460 -0.205 0.000 1.280 59 W HN 0.539 nan 8.180 nan 0.000 0.524 60 D N -0.054 120.586 120.400 0.400 0.000 2.736 60 D HA 0.079 4.741 4.640 0.036 0.000 0.223 60 D C 0.718 177.114 176.300 0.159 0.000 1.231 60 D CA -0.803 53.340 54.000 0.239 0.000 0.818 60 D CB 0.882 41.721 40.800 0.066 0.000 1.587 60 D HN 0.581 nan 8.370 nan 0.000 0.463 61 E N 1.728 121.834 120.200 -0.155 0.000 2.236 61 E HA -0.420 3.952 4.350 0.036 0.000 0.205 61 E C 0.744 177.178 176.600 -0.277 0.000 1.028 61 E CA 1.533 57.658 56.400 -0.458 0.000 0.827 61 E CB -0.402 28.648 29.700 -1.084 0.000 0.735 61 E HN 0.374 nan 8.360 nan 0.000 0.470 62 N N 0.909 119.545 118.700 -0.106 0.000 2.062 62 N HA -0.122 4.640 4.740 0.036 0.000 0.191 62 N C 1.604 177.140 175.510 0.043 0.000 1.042 62 N CA 1.272 54.325 53.050 0.005 0.000 0.845 62 N CB -0.645 37.864 38.487 0.036 0.000 1.024 62 N HN 0.227 nan 8.380 nan 0.000 0.424 63 N N 0.708 119.453 118.700 0.076 0.000 2.104 63 N HA -0.139 4.623 4.740 0.036 0.000 0.190 63 N C 1.686 177.272 175.510 0.126 0.000 1.024 63 N CA 0.818 53.918 53.050 0.083 0.000 0.853 63 N CB -0.195 38.374 38.487 0.136 0.000 1.008 63 N HN 0.189 nan 8.380 nan 0.000 0.424 64 M N 0.403 120.145 119.600 0.236 0.000 2.213 64 M HA -0.067 4.435 4.480 0.036 0.000 0.263 64 M C 2.122 178.488 176.300 0.111 0.000 1.062 64 M CA 1.253 56.666 55.300 0.188 0.000 1.105 64 M CB -0.353 32.344 32.600 0.161 0.000 1.385 64 M HN -0.034 nan 8.290 nan 0.000 0.417 65 S N -0.684 115.057 115.700 0.068 0.000 2.387 65 S HA -0.098 4.394 4.470 0.036 0.000 0.226 65 S C 1.743 176.366 174.600 0.038 0.000 1.026 65 S CA 1.378 59.621 58.200 0.072 0.000 0.972 65 S CB -0.190 63.076 63.200 0.109 0.000 0.814 65 S HN 0.597 nan 8.310 nan 0.000 0.477 66 E N 0.136 120.318 120.200 -0.029 0.000 2.017 66 E HA -0.110 4.262 4.350 0.036 0.000 0.193 66 E C 1.738 178.252 176.600 -0.144 0.000 0.997 66 E CA 1.530 57.860 56.400 -0.117 0.000 0.804 66 E CB -0.521 29.022 29.700 -0.262 0.000 0.757 66 E HN 0.678 nan 8.360 nan 0.000 0.448 67 Y N 0.822 120.852 120.300 -0.450 0.000 2.193 67 Y HA -0.184 4.384 4.550 0.031 0.000 0.285 67 Y C 1.684 177.600 175.900 0.027 0.000 1.166 67 Y CA 1.408 59.375 58.100 -0.222 0.000 1.181 67 Y CB -0.144 38.277 38.460 -0.065 0.000 0.976 67 Y HN 0.032 nan 8.280 nan 0.000 0.520 68 L N -0.843 120.368 121.223 -0.020 0.000 2.376 68 L HA -0.155 4.207 4.340 0.036 0.000 0.219 68 L C 1.972 178.885 176.870 0.071 0.000 1.133 68 L CA 1.408 56.246 54.840 -0.004 0.000 0.816 68 L CB -0.661 41.424 42.059 0.044 0.000 0.933 68 L HN 0.252 nan 8.230 nan 0.000 0.449 69 T N -1.169 113.405 114.554 0.033 0.000 2.896 69 T HA -0.059 4.313 4.350 0.036 0.000 0.263 69 T C 0.954 175.653 174.700 -0.002 0.000 1.050 69 T CA 0.779 62.899 62.100 0.033 0.000 1.140 69 T CB 0.006 68.900 68.868 0.044 0.000 0.877 69 T HN 0.182 nan 8.240 nan 0.000 0.457 70 N N 0.999 119.698 118.700 -0.001 0.000 3.321 70 N HA 0.155 4.917 4.740 0.036 0.000 0.217 70 N C -3.279 172.260 175.510 0.048 0.000 1.405 70 N CA -0.692 52.356 53.050 -0.002 0.000 0.799 70 N CB 1.587 40.091 38.487 0.029 0.000 1.619 70 N HN -0.016 nan 8.380 nan 0.000 0.648 74 Y N 1.626 122.015 120.300 0.149 0.000 2.184 74 Y HA 0.409 4.971 4.550 0.019 0.000 0.290 74 Y C 0.285 176.309 175.900 0.206 0.000 1.129 74 Y CA 1.695 59.921 58.100 0.210 0.000 1.144 74 Y CB 0.539 39.207 38.460 0.348 0.000 0.995 74 Y HN 0.064 nan 8.280 nan 0.000 0.513 75 I N 2.142 122.846 120.570 0.223 0.000 2.595 75 I HA 0.293 4.485 4.170 0.036 0.000 0.275 75 I C -2.680 173.516 176.117 0.132 0.000 1.092 75 I CA -2.109 59.269 61.300 0.131 0.000 1.145 75 I CB 1.099 39.243 38.000 0.241 0.000 1.276 75 I HN -0.081 nan 8.210 nan 0.000 0.497 76 P HA 0.129 nan 4.420 nan 0.000 0.264 76 P C 1.067 178.406 177.300 0.065 0.000 1.193 76 P CA 0.807 63.943 63.100 0.060 0.000 0.763 76 P CB 0.805 32.521 31.700 0.026 0.000 0.810 77 G N 1.356 110.200 108.800 0.074 0.000 2.213 77 G HA2 -0.227 3.755 3.960 0.036 0.000 0.226 77 G HA3 -0.227 3.755 3.960 0.036 0.000 0.226 77 G C 0.529 175.489 174.900 0.100 0.000 0.992 77 G CA 0.127 45.271 45.100 0.072 0.000 0.632 77 G HN 0.770 nan 8.290 nan 0.000 0.511 78 T N 1.197 115.834 114.554 0.138 0.000 2.926 78 T HA 0.413 4.784 4.350 0.036 0.000 0.307 78 T C 1.745 176.542 174.700 0.161 0.000 1.059 78 T CA 1.015 63.225 62.100 0.184 0.000 1.122 78 T CB 0.588 69.620 68.868 0.274 0.000 0.972 78 T HN 0.554 nan 8.240 nan 0.000 0.545 79 K N 4.369 124.868 120.400 0.165 0.000 2.444 79 K HA 0.108 4.450 4.320 0.036 0.000 0.193 79 K C 0.961 177.643 176.600 0.137 0.000 1.024 79 K CA -0.118 56.248 56.287 0.130 0.000 1.077 79 K CB -0.105 32.459 32.500 0.106 0.000 0.833 79 K HN 0.619 nan 8.250 nan 0.000 0.517 80 M N 2.375 122.087 119.600 0.187 0.000 2.356 80 M HA 0.068 4.570 4.480 0.036 0.000 0.348 80 M C -0.419 175.971 176.300 0.151 0.000 1.595 80 M CA 0.173 55.584 55.300 0.185 0.000 1.095 80 M CB 0.648 33.406 32.600 0.262 0.000 1.963 80 M HN 0.229 nan 8.290 nan 0.000 0.459 81 A N 6.875 129.768 122.820 0.122 0.000 3.016 81 A HA 0.387 4.729 4.320 0.036 0.000 0.303 81 A C -1.093 176.579 177.584 0.147 0.000 1.507 81 A CA -0.462 51.633 52.037 0.097 0.000 1.196 81 A CB -0.575 18.460 19.000 0.059 0.000 1.169 81 A HN 0.802 nan 8.150 nan 0.000 0.544 82 F N 1.394 121.332 119.950 -0.020 0.000 2.477 82 F HA 0.571 5.118 4.527 0.034 0.000 0.335 82 F C 0.958 176.727 175.800 -0.052 0.000 1.130 82 F CA -0.544 57.428 58.000 -0.047 0.000 0.948 82 F CB 1.473 40.433 39.000 -0.067 0.000 1.154 82 F HN 0.299 nan 8.300 nan 0.000 0.439 83 G N 3.048 111.461 108.800 -0.646 0.000 2.418 83 G HA2 0.324 4.306 3.960 0.036 0.000 0.217 83 G HA3 0.324 4.306 3.960 0.036 0.000 0.217 83 G C 0.592 175.087 174.900 -0.675 0.000 1.158 83 G CA 0.649 45.437 45.100 -0.521 0.000 0.771 83 G HN 1.581 nan 8.290 nan 0.000 0.545 84 G N -2.435 105.519 108.800 -1.410 0.000 2.334 84 G HA2 0.520 4.502 3.960 0.036 0.000 0.566 84 G HA3 0.520 4.502 3.960 0.036 0.000 0.566 84 G C -0.823 173.827 174.900 -0.416 0.000 1.413 84 G CA -0.224 44.450 45.100 -0.710 0.000 0.993 84 G HN 1.208 nan 8.290 nan 0.000 0.642 85 A N 0.481 123.313 122.820 0.020 0.000 2.511 85 A HA 0.684 5.026 4.320 0.036 0.000 0.340 85 A C 1.057 178.671 177.584 0.050 0.000 1.396 85 A CA -0.134 51.972 52.037 0.114 0.000 0.887 85 A CB 0.395 19.540 19.000 0.242 0.000 1.145 85 A HN 0.643 nan 8.150 nan 0.000 0.497 86 K N 1.017 121.422 120.400 0.008 0.000 2.288 86 K HA -0.025 4.317 4.320 0.036 0.000 0.201 86 K C 0.265 176.881 176.600 0.026 0.000 1.048 86 K CA 0.789 57.081 56.287 0.008 0.000 0.956 86 K CB 0.110 32.604 32.500 -0.009 0.000 0.746 86 K HN 0.490 nan 8.250 nan 0.000 0.461 87 K N 1.718 122.140 120.400 0.035 0.000 2.285 87 K HA 0.031 4.373 4.320 0.036 0.000 0.286 87 K C 0.625 177.256 176.600 0.052 0.000 1.072 87 K CA -0.042 56.268 56.287 0.038 0.000 0.913 87 K CB 1.172 33.694 32.500 0.036 0.000 1.067 87 K HN 0.084 nan 8.250 nan 0.000 0.479 88 E N 3.244 123.472 120.200 0.046 0.000 2.058 88 E HA -0.263 4.109 4.350 0.036 0.000 0.194 88 E C 1.403 178.039 176.600 0.058 0.000 0.997 88 E CA 1.792 58.227 56.400 0.058 0.000 0.801 88 E CB 0.262 29.987 29.700 0.042 0.000 0.746 88 E HN 0.508 nan 8.360 nan 0.000 0.450 89 K N 0.612 121.034 120.400 0.038 0.000 2.063 89 K HA -0.194 4.148 4.320 0.036 0.000 0.208 89 K C 1.713 178.344 176.600 0.051 0.000 1.048 89 K CA 1.932 58.237 56.287 0.031 0.000 0.928 89 K CB -0.198 32.312 32.500 0.018 0.000 0.713 89 K HN 0.002 nan 8.250 nan 0.000 0.442 90 D N 0.939 121.374 120.400 0.058 0.000 2.097 90 D HA -0.113 4.549 4.640 0.036 0.000 0.195 90 D C 2.138 178.497 176.300 0.098 0.000 0.989 90 D CA 1.220 55.262 54.000 0.070 0.000 0.827 90 D CB -0.131 40.711 40.800 0.069 0.000 0.966 90 D HN 0.299 nan 8.370 nan 0.000 0.456 91 R N 0.519 121.085 120.500 0.110 0.000 2.081 91 R HA -0.052 4.310 4.340 0.036 0.000 0.235 91 R C 1.943 178.367 176.300 0.206 0.000 1.131 91 R CA 0.774 56.961 56.100 0.144 0.000 0.960 91 R CB -0.282 30.102 30.300 0.141 0.000 0.856 91 R HN 0.204 nan 8.270 nan 0.000 0.436 92 N N 1.113 119.931 118.700 0.197 0.000 2.084 92 N HA -0.157 4.605 4.740 0.036 0.000 0.190 92 N C 1.294 176.948 175.510 0.241 0.000 1.030 92 N CA 1.413 54.614 53.050 0.251 0.000 0.849 92 N CB -0.485 38.013 38.487 0.018 0.000 1.012 92 N HN 0.164 nan 8.380 nan 0.000 0.423 93 D N 0.937 121.424 120.400 0.145 0.000 2.092 93 D HA -0.090 4.571 4.640 0.036 0.000 0.193 93 D C 2.258 178.671 176.300 0.189 0.000 0.994 93 D CA 0.545 54.625 54.000 0.133 0.000 0.828 93 D CB -0.463 40.388 40.800 0.085 0.000 0.963 93 D HN 0.168 nan 8.370 nan 0.000 0.450 94 L N 0.229 121.560 121.223 0.179 0.000 1.989 94 L HA -0.179 4.183 4.340 0.036 0.000 0.211 94 L C 2.476 179.505 176.870 0.264 0.000 1.071 94 L CA 0.931 55.899 54.840 0.213 0.000 0.749 94 L CB -0.283 41.868 42.059 0.152 0.000 0.890 94 L HN 0.034 nan 8.230 nan 0.000 0.431 95 I N -1.029 119.680 120.570 0.232 0.000 2.361 95 I HA -0.275 3.917 4.170 0.036 0.000 0.251 95 I C 2.388 178.598 176.117 0.156 0.000 1.133 95 I CA 1.298 62.703 61.300 0.176 0.000 1.413 95 I CB -0.483 37.520 38.000 0.006 0.000 1.073 95 I HN 0.265 nan 8.210 nan 0.000 0.424 96 T N -0.117 114.601 114.554 0.273 0.000 2.708 96 T HA -0.259 4.113 4.350 0.036 0.000 0.266 96 T C 1.766 176.537 174.700 0.119 0.000 1.037 96 T CA 1.710 63.941 62.100 0.219 0.000 1.146 96 T CB -0.498 68.486 68.868 0.194 0.000 0.865 96 T HN 0.379 nan 8.240 nan 0.000 0.435 97 Y N 1.829 122.167 120.300 0.064 0.000 2.070 97 Y HA -0.147 4.424 4.550 0.035 0.000 0.280 97 Y C 2.082 177.976 175.900 -0.009 0.000 1.148 97 Y CA 1.226 59.337 58.100 0.018 0.000 1.125 97 Y CB -0.681 37.791 38.460 0.020 0.000 0.975 97 Y HN 0.097 nan 8.280 nan 0.000 0.492 98 L N 0.635 121.834 121.223 -0.040 0.000 1.990 98 L HA -0.307 4.055 4.340 0.036 0.000 0.213 98 L C 2.730 179.623 176.870 0.038 0.000 1.072 98 L CA 2.141 56.945 54.840 -0.059 0.000 0.755 98 L CB -0.761 41.396 42.059 0.162 0.000 0.889 98 L HN 0.224 nan 8.230 nan 0.000 0.432 99 K N 0.158 120.609 120.400 0.086 0.000 2.097 99 K HA -0.314 4.028 4.320 0.036 0.000 0.214 99 K C 2.299 178.806 176.600 -0.154 0.000 1.052 99 K CA 2.022 58.196 56.287 -0.188 0.000 0.932 99 K CB -0.104 32.219 32.500 -0.295 0.000 0.716 99 K HN 0.151 nan 8.250 nan 0.000 0.455 100 K N -0.332 119.955 120.400 -0.188 0.000 2.021 100 K HA -0.027 4.314 4.320 0.036 0.000 0.205 100 K C 1.800 178.245 176.600 -0.258 0.000 1.047 100 K CA 1.169 57.337 56.287 -0.198 0.000 0.943 100 K CB -0.047 32.347 32.500 -0.176 0.000 0.725 100 K HN 0.224 nan 8.250 nan 0.000 0.439 101 A N 0.787 123.333 122.820 -0.457 0.000 2.218 101 A HA -0.020 4.322 4.320 0.036 0.000 0.209 101 A C 1.608 179.003 177.584 -0.316 0.000 1.168 101 A CA 1.266 53.048 52.037 -0.424 0.000 0.804 101 A CB -0.354 18.244 19.000 -0.671 0.000 0.834 101 A HN 0.539 nan 8.150 nan 0.000 0.482 102 T N -3.037 111.311 114.554 -0.344 0.000 3.086 102 T HA 0.167 4.539 4.350 0.036 0.000 0.250 102 T C 0.505 174.720 174.700 -0.808 0.000 1.074 102 T CA -0.157 61.651 62.100 -0.487 0.000 0.988 102 T CB 0.160 68.826 68.868 -0.336 0.000 0.988 102 T HN 0.235 nan 8.240 nan 0.000 0.530 103 E N 0.000 119.930 120.200 -0.450 0.000 2.725 103 E HA 0.000 4.372 4.350 0.036 0.000 0.291 103 E CA 0.000 56.228 56.400 -0.286 0.000 0.976 103 E CB 0.000 29.631 29.700 -0.115 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440