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 1uha_1_A DATA FIRST_RESID 1 DATA SEQUENCE APEcGERASG KRcPNGKccS QWGYcGTTDN YcGQGcQSQc DYWRcGRDFG DATA SEQUENCE GRLcEEDMcc SKYGWcGYSD DHcEDGcQSQ cD 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 0.000 177.526 177.584 -0.096 0.000 1.274 1 A CA 0.000 52.076 52.037 0.064 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 P HA 0.077 nan 4.420 nan 0.000 0.263 2 P C 0.579 177.714 177.300 -0.276 0.000 1.168 2 P CA 0.625 63.469 63.100 -0.427 0.000 0.759 2 P CB 0.454 32.033 31.700 -0.202 0.000 0.782 3 E N 0.948 120.961 120.200 -0.312 0.000 2.539 3 E HA 0.178 4.582 4.350 0.090 0.000 0.215 3 E C 0.028 176.572 176.600 -0.093 0.000 0.965 3 E CA -0.298 56.019 56.400 -0.139 0.000 1.019 3 E CB -0.033 29.618 29.700 -0.082 0.000 1.059 3 E HN 0.499 nan 8.360 nan 0.000 0.496 4 c N -1.504 117.031 118.600 -0.107 0.000 3.288 4 c HA 0.895 5.519 4.570 0.090 0.000 0.318 4 c C 0.749 174.807 174.090 -0.052 0.000 1.356 4 c CA 0.080 56.375 56.329 -0.057 0.000 1.359 4 c CB 1.103 43.596 42.510 -0.028 0.000 1.688 4 c HN 0.592 nan 8.230 nan 0.000 0.467 5 G N 1.432 110.211 108.800 -0.034 0.000 2.660 5 G HA2 -0.085 3.929 3.960 0.090 0.000 0.215 5 G HA3 -0.085 3.929 3.960 0.090 0.000 0.215 5 G C 0.313 175.193 174.900 -0.032 0.000 1.345 5 G CA 0.713 45.794 45.100 -0.033 0.000 0.877 5 G HN 1.660 nan 8.290 nan 0.000 0.549 6 E N -0.481 119.699 120.200 -0.034 0.000 2.267 6 E HA -0.121 4.283 4.350 0.090 0.000 0.197 6 E C 1.938 178.525 176.600 -0.021 0.000 0.998 6 E CA 1.200 57.584 56.400 -0.027 0.000 0.830 6 E CB -0.027 29.654 29.700 -0.032 0.000 0.751 6 E HN 0.313 nan 8.360 nan 0.000 0.491 7 R N 0.293 120.779 120.500 -0.024 0.000 2.317 7 R HA 0.235 4.629 4.340 0.090 0.000 0.208 7 R C 0.566 176.849 176.300 -0.028 0.000 0.914 7 R CA 0.726 56.816 56.100 -0.016 0.000 1.060 7 R CB 0.725 31.023 30.300 -0.003 0.000 1.015 7 R HN 0.263 nan 8.270 nan 0.000 0.498 8 A N 0.034 122.833 122.820 -0.035 0.000 2.705 8 A HA 0.303 4.677 4.320 0.090 0.000 0.294 8 A C 0.244 177.812 177.584 -0.025 0.000 1.039 8 A CA -0.292 51.722 52.037 -0.037 0.000 1.005 8 A CB 0.219 19.187 19.000 -0.054 0.000 1.192 8 A HN 0.084 nan 8.150 nan 0.000 0.513 9 S N -1.059 114.630 115.700 -0.019 0.000 3.445 9 S HA -0.202 4.322 4.470 0.090 0.000 0.319 9 S C 1.489 176.080 174.600 -0.015 0.000 1.209 9 S CA 1.503 59.694 58.200 -0.015 0.000 0.934 9 S CB -1.697 61.496 63.200 -0.012 0.000 0.999 9 S HN 2.494 nan 8.310 nan 0.000 0.582 10 G N -0.091 108.698 108.800 -0.018 0.000 2.157 10 G HA2 -0.294 3.720 3.960 0.090 0.000 0.248 10 G HA3 -0.294 3.720 3.960 0.090 0.000 0.248 10 G C -0.129 174.761 174.900 -0.016 0.000 0.979 10 G CA 0.390 45.480 45.100 -0.016 0.000 0.650 10 G HN 0.655 nan 8.290 nan 0.000 0.529 11 K N 0.581 120.970 120.400 -0.019 0.000 2.436 11 K HA 0.327 4.701 4.320 0.090 0.000 0.275 11 K C 0.917 177.507 176.600 -0.016 0.000 0.999 11 K CA 0.212 56.489 56.287 -0.018 0.000 0.980 11 K CB 0.473 32.960 32.500 -0.021 0.000 0.919 11 K HN 0.304 nan 8.250 nan 0.000 0.484 12 R N 1.135 121.628 120.500 -0.012 0.000 2.598 12 R HA 0.286 4.680 4.340 0.090 0.000 0.279 12 R C -0.359 175.935 176.300 -0.011 0.000 0.984 12 R CA -0.844 55.250 56.100 -0.009 0.000 0.999 12 R CB 1.173 31.469 30.300 -0.006 0.000 1.114 12 R HN 0.614 nan 8.270 nan 0.000 0.493 13 c N 3.429 122.022 118.600 -0.011 0.000 2.644 13 c HA 0.228 4.852 4.570 0.090 0.000 0.417 13 c C -1.475 172.606 174.090 -0.016 0.000 1.304 13 c CA -0.939 55.379 56.329 -0.018 0.000 2.035 13 c CB -0.082 42.410 42.510 -0.030 0.000 2.673 13 c HN 0.561 nan 8.230 nan 0.000 0.602 14 P HA 0.148 nan 4.420 nan 0.000 0.274 14 P C -0.368 176.927 177.300 -0.009 0.000 1.237 14 P CA 0.151 63.244 63.100 -0.012 0.000 0.793 14 P CB 0.252 31.945 31.700 -0.012 0.000 0.977 15 N N -0.089 118.612 118.700 0.002 0.000 2.725 15 N HA -0.188 4.606 4.740 0.090 0.000 0.249 15 N C 0.949 176.496 175.510 0.060 0.000 1.103 15 N CA 1.421 54.483 53.050 0.020 0.000 0.707 15 N CB -2.092 36.408 38.487 0.021 0.000 1.043 15 N HN 0.898 nan 8.380 nan 0.000 0.553 16 G N -1.252 107.572 108.800 0.040 0.000 2.212 16 G HA2 -0.435 3.579 3.960 0.090 0.000 0.267 16 G HA3 -0.435 3.579 3.960 0.090 0.000 0.267 16 G C 0.222 175.206 174.900 0.139 0.000 1.002 16 G CA 0.981 46.125 45.100 0.073 0.000 0.729 16 G HN 0.588 nan 8.290 nan 0.000 0.517 17 K N -0.743 119.659 120.400 0.003 0.000 2.276 17 K HA 0.340 4.714 4.320 0.090 0.000 0.259 17 K C 0.941 177.479 176.600 -0.104 0.000 1.001 17 K CA -0.083 56.086 56.287 -0.196 0.000 0.927 17 K CB 0.466 32.812 32.500 -0.257 0.000 0.969 17 K HN 0.231 nan 8.250 nan 0.000 0.490 18 c N 1.238 119.754 118.600 -0.139 0.000 2.601 18 c HA 0.135 4.759 4.570 0.090 0.000 0.409 18 c C 0.852 174.977 174.090 0.058 0.000 1.293 18 c CA -1.129 55.204 56.329 0.006 0.000 2.101 18 c CB -0.220 42.335 42.510 0.075 0.000 2.639 18 c HN 0.721 nan 8.230 nan 0.000 0.592 19 c N 4.908 123.554 118.600 0.077 0.000 2.255 19 c HA 0.575 5.199 4.570 0.090 0.000 0.326 19 c C 0.952 175.118 174.090 0.127 0.000 1.258 19 c CA -0.288 56.100 56.329 0.099 0.000 1.676 19 c CB -1.112 41.422 42.510 0.040 0.000 2.314 19 c HN 1.094 nan 8.230 nan 0.000 0.509 20 S N 4.312 120.147 115.700 0.225 0.000 2.596 20 S HA 0.057 4.581 4.470 0.090 0.000 0.260 20 S C 1.140 175.744 174.600 0.006 0.000 1.336 20 S CA 0.112 58.399 58.200 0.145 0.000 0.993 20 S CB 0.556 63.869 63.200 0.188 0.000 0.923 20 S HN 0.936 nan 8.310 nan 0.000 0.567 21 Q N 0.048 119.759 119.800 -0.149 0.000 2.234 21 Q HA -0.128 4.266 4.340 0.090 0.000 0.206 21 Q C 0.670 176.323 176.000 -0.577 0.000 0.980 21 Q CA 1.738 57.278 55.803 -0.439 0.000 0.869 21 Q CB -0.158 28.164 28.738 -0.693 0.000 0.912 21 Q HN 0.913 nan 8.270 nan 0.000 0.436 22 W N -0.648 120.699 121.300 0.079 0.000 3.316 22 W HA 0.364 5.077 4.660 0.089 0.000 0.327 22 W C 0.918 177.484 176.519 0.080 0.000 1.232 22 W CA 0.158 57.568 57.345 0.107 0.000 1.805 22 W CB 0.576 30.134 29.460 0.162 0.000 1.090 22 W HN 0.275 nan 8.180 nan 0.000 0.654 23 G N -0.132 108.750 108.800 0.137 0.000 2.142 23 G HA2 -0.296 3.718 3.960 0.090 0.000 0.225 23 G HA3 -0.296 3.718 3.960 0.090 0.000 0.225 23 G C -0.718 174.053 174.900 -0.215 0.000 1.015 23 G CA -0.521 44.550 45.100 -0.048 0.000 0.716 23 G HN 0.261 nan 8.290 nan 0.000 0.508 24 Y N -1.050 119.368 120.300 0.196 0.000 2.524 24 Y HA 0.618 5.221 4.550 0.089 0.000 0.344 24 Y C 0.930 176.967 175.900 0.228 0.000 1.012 24 Y CA -1.011 57.221 58.100 0.219 0.000 1.068 24 Y CB 1.619 40.264 38.460 0.308 0.000 1.249 24 Y HN 0.271 nan 8.280 nan 0.000 0.468 25 c N 1.949 120.679 118.600 0.218 0.000 2.388 25 c HA 0.905 5.529 4.570 0.090 0.000 0.362 25 c C 0.757 174.595 174.090 -0.420 0.000 1.266 25 c CA -0.252 56.066 56.329 -0.019 0.000 2.028 25 c CB -0.241 42.240 42.510 -0.048 0.000 2.440 25 c HN 0.988 nan 8.230 nan 0.000 0.547 26 G N 1.149 109.576 108.800 -0.623 0.000 2.495 26 G HA2 0.558 4.572 3.960 0.090 0.000 0.294 26 G HA3 0.558 4.572 3.960 0.090 0.000 0.294 26 G C -0.019 174.572 174.900 -0.515 0.000 1.397 26 G CA 0.377 44.813 45.100 -1.107 0.000 0.790 26 G HN 0.651 nan 8.290 nan 0.000 0.486 27 T N -2.987 111.377 114.554 -0.316 0.000 3.058 27 T HA 0.326 4.730 4.350 0.090 0.000 0.278 27 T C 1.159 176.081 174.700 0.371 0.000 0.974 27 T CA 1.095 63.143 62.100 -0.087 0.000 0.893 27 T CB -0.027 68.688 68.868 -0.254 0.000 1.138 27 T HN 1.145 nan 8.240 nan 0.000 0.529 28 T N -0.219 114.553 114.554 0.362 0.000 2.788 28 T HA 0.260 4.664 4.350 0.090 0.000 0.280 28 T C 0.735 175.628 174.700 0.321 0.000 0.984 28 T CA -0.420 61.884 62.100 0.340 0.000 0.972 28 T CB 0.670 69.725 68.868 0.312 0.000 1.039 28 T HN -0.074 nan 8.240 nan 0.000 0.530 29 D N 0.635 121.143 120.400 0.181 0.000 2.265 29 D HA -0.105 4.589 4.640 0.090 0.000 0.208 29 D C 1.477 177.837 176.300 0.100 0.000 0.977 29 D CA 0.861 54.942 54.000 0.136 0.000 0.871 29 D CB -0.140 40.702 40.800 0.070 0.000 0.925 29 D HN 0.498 nan 8.370 nan 0.000 0.485 30 N N -0.310 118.421 118.700 0.051 0.000 2.515 30 N HA -0.083 4.711 4.740 0.090 0.000 0.185 30 N C 0.960 176.306 175.510 -0.273 0.000 1.109 30 N CA 0.484 53.457 53.050 -0.129 0.000 0.903 30 N CB 0.100 38.440 38.487 -0.246 0.000 0.969 30 N HN 0.418 nan 8.380 nan 0.000 0.450 31 Y N -1.144 119.214 120.300 0.097 0.000 2.664 31 Y HA 0.185 4.789 4.550 0.090 0.000 0.278 31 Y C 2.119 178.068 175.900 0.081 0.000 1.130 31 Y CA -0.010 58.142 58.100 0.087 0.000 1.260 31 Y CB 0.019 38.520 38.460 0.068 0.000 1.369 31 Y HN -0.011 nan 8.280 nan 0.000 0.499 32 c N -0.105 118.659 118.600 0.274 0.000 2.634 32 c HA 0.389 5.013 4.570 0.090 0.000 0.268 32 c C 2.059 176.255 174.090 0.176 0.000 1.322 32 c CA 0.234 56.698 56.329 0.225 0.000 1.737 32 c CB -1.186 41.517 42.510 0.322 0.000 1.976 32 c HN 0.581 nan 8.230 nan 0.000 0.547 33 G N -0.274 108.615 108.800 0.147 0.000 2.803 33 G HA2 0.144 4.158 3.960 0.090 0.000 0.177 33 G HA3 0.144 4.158 3.960 0.090 0.000 0.177 33 G C -0.016 174.927 174.900 0.071 0.000 1.629 33 G CA -0.006 45.160 45.100 0.109 0.000 1.077 33 G HN 0.274 nan 8.290 nan 0.000 0.556 34 Q N 0.600 120.430 119.800 0.050 0.000 2.300 34 Q HA 0.323 4.717 4.340 0.090 0.000 0.280 34 Q C 1.145 177.146 176.000 0.001 0.000 1.033 34 Q CA 1.278 57.098 55.803 0.028 0.000 0.903 34 Q CB 0.602 29.355 28.738 0.026 0.000 1.195 34 Q HN 1.215 nan 8.270 nan 0.000 0.386 35 G N 2.740 111.527 108.800 -0.023 0.000 2.217 35 G HA2 -0.303 3.711 3.960 0.090 0.000 0.246 35 G HA3 -0.303 3.711 3.960 0.090 0.000 0.246 35 G C 0.458 175.313 174.900 -0.074 0.000 0.990 35 G CA 0.003 45.054 45.100 -0.080 0.000 0.627 35 G HN 0.807 nan 8.290 nan 0.000 0.522 36 c N 1.515 120.107 118.600 -0.012 0.000 2.596 36 c HA 0.444 5.068 4.570 0.090 0.000 0.414 36 c C 2.074 176.162 174.090 -0.005 0.000 1.396 36 c CA 1.146 57.485 56.329 0.016 0.000 1.698 36 c CB 0.134 42.682 42.510 0.063 0.000 2.572 36 c HN 0.638 nan 8.230 nan 0.000 0.604 37 Q N 2.721 122.516 119.800 -0.009 0.000 2.107 37 Q HA 0.106 4.499 4.340 0.090 0.000 0.195 37 Q C 0.825 176.826 176.000 0.000 0.000 0.964 37 Q CA 1.247 57.038 55.803 -0.020 0.000 0.833 37 Q CB 0.097 28.815 28.738 -0.033 0.000 0.910 37 Q HN 0.921 nan 8.270 nan 0.000 0.465 38 S N -1.342 114.367 115.700 0.015 0.000 2.588 38 S HA 0.286 4.810 4.470 0.090 0.000 0.275 38 S C -0.774 173.844 174.600 0.031 0.000 1.130 38 S CA -0.874 57.337 58.200 0.018 0.000 0.855 38 S CB 1.942 65.146 63.200 0.008 0.000 1.116 38 S HN 0.290 nan 8.310 nan 0.000 0.472 39 Q N -0.530 119.289 119.800 0.031 0.000 2.453 39 Q HA -0.198 4.196 4.340 0.090 0.000 0.294 39 Q C 0.461 176.497 176.000 0.061 0.000 1.295 39 Q CA 0.704 56.531 55.803 0.039 0.000 0.853 39 Q CB -2.545 26.214 28.738 0.035 0.000 1.193 39 Q HN 0.789 nan 8.270 nan 0.000 0.461 40 c N -0.546 118.093 118.600 0.065 0.000 2.500 40 c HA -0.036 4.588 4.570 0.090 0.000 0.273 40 c C 1.214 175.361 174.090 0.095 0.000 1.428 40 c CA 0.092 56.475 56.329 0.091 0.000 1.766 40 c CB -0.207 42.353 42.510 0.084 0.000 1.817 40 c HN 0.459 nan 8.230 nan 0.000 0.543 41 D N -0.361 120.068 120.400 0.049 0.000 2.434 41 D HA 0.047 4.741 4.640 0.090 0.000 0.232 41 D C 1.127 177.354 176.300 -0.121 0.000 1.166 41 D CA -0.067 53.906 54.000 -0.044 0.000 0.830 41 D CB -0.453 40.332 40.800 -0.025 0.000 0.960 41 D HN 0.568 nan 8.370 nan 0.000 0.497 42 Y N -0.273 119.914 120.300 -0.188 0.000 2.139 42 Y HA -0.275 4.333 4.550 0.096 0.000 0.282 42 Y C 1.214 176.823 175.900 -0.486 0.000 1.179 42 Y CA 1.766 59.648 58.100 -0.363 0.000 1.161 42 Y CB -0.105 38.081 38.460 -0.457 0.000 0.970 42 Y HN 0.069 nan 8.280 nan 0.000 0.511 43 W N 0.546 121.840 121.300 -0.010 0.000 3.256 43 W HA 0.137 4.841 4.660 0.074 0.000 0.269 43 W C 0.547 176.845 176.519 -0.369 0.000 1.310 43 W CA -0.400 56.902 57.345 -0.071 0.000 1.673 43 W CB 0.197 29.789 29.460 0.220 0.000 1.115 43 W HN -0.313 nan 8.180 nan 0.000 0.686 44 R N 0.633 120.832 120.500 -0.502 0.000 2.643 44 R HA 0.622 5.016 4.340 0.090 0.000 0.272 44 R C -0.033 175.814 176.300 -0.754 0.000 0.995 44 R CA -0.637 54.852 56.100 -1.017 0.000 1.032 44 R CB 0.523 29.587 30.300 -2.061 0.000 1.126 44 R HN 0.035 nan 8.270 nan 0.000 0.505 45 c N -2.893 115.356 118.600 -0.585 0.000 3.249 45 c HA 0.883 5.507 4.570 0.090 0.000 0.350 45 c C 0.485 174.582 174.090 0.012 0.000 1.431 45 c CA -0.118 56.085 56.329 -0.210 0.000 1.209 45 c CB 0.981 43.393 42.510 -0.163 0.000 1.546 45 c HN 1.108 nan 8.230 nan 0.000 0.450 46 G N 1.279 110.106 108.800 0.044 0.000 2.615 46 G HA2 -0.041 3.973 3.960 0.090 0.000 0.218 46 G HA3 -0.041 3.973 3.960 0.090 0.000 0.218 46 G C 0.393 175.352 174.900 0.099 0.000 1.339 46 G CA 0.885 46.029 45.100 0.072 0.000 0.884 46 G HN 1.861 nan 8.290 nan 0.000 0.559 47 R N -0.477 120.062 120.500 0.065 0.000 2.159 47 R HA -0.033 4.360 4.340 0.090 0.000 0.237 47 R C 1.337 177.640 176.300 0.005 0.000 1.131 47 R CA 2.190 58.309 56.100 0.031 0.000 0.982 47 R CB -0.308 30.001 30.300 0.015 0.000 0.868 47 R HN 0.401 nan 8.270 nan 0.000 0.453 48 D N 0.041 120.460 120.400 0.030 0.000 2.347 48 D HA -0.012 4.682 4.640 0.090 0.000 0.215 48 D C -0.189 175.812 176.300 -0.498 0.000 0.976 48 D CA 0.825 54.715 54.000 -0.182 0.000 0.884 48 D CB 0.135 40.840 40.800 -0.159 0.000 0.915 48 D HN 0.250 nan 8.370 nan 0.000 0.526 49 F N -0.491 119.425 119.950 -0.057 0.000 2.679 49 F HA 0.370 4.952 4.527 0.091 0.000 0.354 49 F C 1.395 177.163 175.800 -0.053 0.000 1.423 49 F CA -0.726 57.237 58.000 -0.063 0.000 1.141 49 F CB 0.934 39.880 39.000 -0.090 0.000 1.168 49 F HN -0.099 nan 8.300 nan 0.000 0.530 50 G N 0.148 108.965 108.800 0.029 0.000 2.187 50 G HA2 -0.116 3.898 3.960 0.090 0.000 0.261 50 G HA3 -0.116 3.898 3.960 0.090 0.000 0.261 50 G C 1.301 176.215 174.900 0.024 0.000 1.000 50 G CA 0.428 45.538 45.100 0.017 0.000 0.718 50 G HN 1.494 nan 8.290 nan 0.000 0.519 51 G N -1.093 107.731 108.800 0.040 0.000 2.143 51 G HA2 -0.267 3.747 3.960 0.090 0.000 0.248 51 G HA3 -0.267 3.747 3.960 0.090 0.000 0.248 51 G C 0.424 175.332 174.900 0.012 0.000 0.991 51 G CA 1.200 46.314 45.100 0.024 0.000 0.689 51 G HN 1.503 nan 8.290 nan 0.000 0.522 52 R N -0.050 120.463 120.500 0.022 0.000 2.640 52 R HA 0.381 4.774 4.340 0.090 0.000 0.270 52 R C 0.458 176.724 176.300 -0.056 0.000 1.024 52 R CA 0.003 56.091 56.100 -0.020 0.000 1.085 52 R CB 0.075 30.360 30.300 -0.025 0.000 0.963 52 R HN 0.311 nan 8.270 nan 0.000 0.426 53 L N 4.073 125.250 121.223 -0.076 0.000 2.343 53 L HA 0.358 4.752 4.340 0.090 0.000 0.275 53 L C 0.067 176.842 176.870 -0.159 0.000 1.056 53 L CA -1.187 53.597 54.840 -0.093 0.000 0.804 53 L CB 1.651 43.668 42.059 -0.070 0.000 1.203 53 L HN 0.748 nan 8.230 nan 0.000 0.440 54 c N 0.987 119.477 118.600 -0.183 0.000 2.604 54 c HA 0.206 4.829 4.570 0.090 0.000 0.396 54 c C 0.778 174.702 174.090 -0.277 0.000 1.282 54 c CA -0.817 55.336 56.329 -0.293 0.000 2.292 54 c CB 0.141 42.481 42.510 -0.283 0.000 2.633 54 c HN 0.644 nan 8.230 nan 0.000 0.620 55 E N 0.972 120.930 120.200 -0.404 0.000 2.351 55 E HA 0.110 4.513 4.350 0.090 0.000 0.255 55 E C 0.373 176.867 176.600 -0.176 0.000 1.188 55 E CA -0.044 56.197 56.400 -0.266 0.000 0.940 55 E CB 0.264 29.792 29.700 -0.287 0.000 1.094 55 E HN 0.599 nan 8.360 nan 0.000 0.474 56 E N 0.919 121.088 120.200 -0.050 0.000 2.539 56 E HA -0.273 4.131 4.350 0.090 0.000 0.253 56 E C -0.263 176.405 176.600 0.113 0.000 1.145 56 E CA 1.287 57.720 56.400 0.055 0.000 0.738 56 E CB -1.654 28.122 29.700 0.126 0.000 1.308 56 E HN 0.770 nan 8.360 nan 0.000 0.409 57 D N -1.508 118.916 120.400 0.041 0.000 2.911 57 D HA -0.226 4.467 4.640 0.090 0.000 0.227 57 D C -0.170 176.184 176.300 0.090 0.000 1.164 57 D CA 1.377 55.419 54.000 0.071 0.000 0.782 57 D CB -0.751 40.117 40.800 0.114 0.000 1.094 57 D HN 0.438 nan 8.370 nan 0.000 0.425 58 M N 0.049 119.593 119.600 -0.092 0.000 2.241 58 M HA 0.212 4.746 4.480 0.090 0.000 0.335 58 M C 0.714 176.923 176.300 -0.151 0.000 1.122 58 M CA -0.338 54.774 55.300 -0.314 0.000 1.164 58 M CB 1.000 33.265 32.600 -0.559 0.000 1.459 58 M HN 0.112 nan 8.290 nan 0.000 0.461 59 c N 1.116 119.653 118.600 -0.105 0.000 2.534 59 c HA 0.272 4.896 4.570 0.090 0.000 0.385 59 c C 0.386 174.483 174.090 0.011 0.000 1.264 59 c CA -1.146 55.182 56.329 -0.002 0.000 2.342 59 c CB 0.248 42.805 42.510 0.077 0.000 2.564 59 c HN 0.890 nan 8.230 nan 0.000 0.603 60 c N 4.189 122.811 118.600 0.036 0.000 2.251 60 c HA 0.575 5.199 4.570 0.090 0.000 0.323 60 c C 0.921 175.077 174.090 0.110 0.000 1.241 60 c CA -0.310 56.055 56.329 0.060 0.000 1.601 60 c CB -1.192 41.324 42.510 0.011 0.000 2.251 60 c HN 1.092 nan 8.230 nan 0.000 0.488 61 S N 4.914 120.735 115.700 0.201 0.000 2.596 61 S HA 0.152 4.676 4.470 0.090 0.000 0.260 61 S C 1.246 175.891 174.600 0.076 0.000 1.336 61 S CA -0.011 58.284 58.200 0.158 0.000 0.993 61 S CB 0.578 63.904 63.200 0.210 0.000 0.923 61 S HN 0.916 nan 8.310 nan 0.000 0.567 62 K N -0.339 120.034 120.400 -0.044 0.000 2.280 62 K HA -0.121 4.252 4.320 0.090 0.000 0.202 62 K C 0.571 177.048 176.600 -0.204 0.000 1.047 62 K CA 1.411 57.589 56.287 -0.182 0.000 0.942 62 K CB -0.507 31.782 32.500 -0.352 0.000 0.739 62 K HN 0.690 nan 8.250 nan 0.000 0.457 63 Y N 0.768 121.160 120.300 0.154 0.000 2.468 63 Y HA 0.266 4.873 4.550 0.094 0.000 0.268 63 Y C 1.163 177.194 175.900 0.218 0.000 1.177 63 Y CA -0.101 58.128 58.100 0.216 0.000 1.265 63 Y CB 0.750 39.385 38.460 0.292 0.000 1.103 63 Y HN 0.359 nan 8.280 nan 0.000 0.522 64 G N -0.940 108.005 108.800 0.242 0.000 2.171 64 G HA2 -0.276 3.738 3.960 0.090 0.000 0.238 64 G HA3 -0.276 3.738 3.960 0.090 0.000 0.238 64 G C -0.552 174.250 174.900 -0.163 0.000 1.039 64 G CA -0.379 44.759 45.100 0.063 0.000 0.759 64 G HN 0.298 nan 8.290 nan 0.000 0.501 65 W N -0.774 120.605 121.300 0.132 0.000 2.666 65 W HA 0.643 5.346 4.660 0.072 0.000 0.334 65 W C 0.594 177.231 176.519 0.198 0.000 1.051 65 W CA -1.116 56.323 57.345 0.156 0.000 1.224 65 W CB 1.269 30.855 29.460 0.209 0.000 1.405 65 W HN 0.254 nan 8.180 nan 0.000 0.513 66 c N 2.864 121.682 118.600 0.364 0.000 2.527 66 c HA 0.912 5.536 4.570 0.090 0.000 0.396 66 c C 0.881 174.959 174.090 -0.021 0.000 1.289 66 c CA 0.092 56.499 56.329 0.130 0.000 2.047 66 c CB -0.445 42.045 42.510 -0.034 0.000 2.568 66 c HN 0.834 nan 8.230 nan 0.000 0.573 67 G N 1.279 109.811 108.800 -0.446 0.000 2.430 67 G HA2 0.464 4.478 3.960 0.090 0.000 0.300 67 G HA3 0.464 4.478 3.960 0.090 0.000 0.300 67 G C -1.154 173.340 174.900 -0.677 0.000 1.330 67 G CA -0.257 44.267 45.100 -0.960 0.000 0.813 67 G HN 0.485 nan 8.290 nan 0.000 0.487 68 Y N 0.429 120.598 120.300 -0.218 0.000 2.453 68 Y HA 0.356 4.945 4.550 0.066 0.000 0.247 68 Y C 1.973 177.916 175.900 0.072 0.000 1.124 68 Y CA -0.089 57.999 58.100 -0.020 0.000 1.243 68 Y CB 0.548 39.011 38.460 0.007 0.000 1.213 68 Y HN 0.605 nan 8.280 nan 0.000 0.523 69 S N -0.063 115.820 115.700 0.306 0.000 2.608 69 S HA -0.004 4.520 4.470 0.090 0.000 0.261 69 S C 0.907 175.652 174.600 0.242 0.000 1.314 69 S CA -0.281 58.099 58.200 0.300 0.000 0.992 69 S CB 0.826 64.233 63.200 0.345 0.000 0.935 69 S HN 0.180 nan 8.310 nan 0.000 0.564 70 D N 0.399 120.888 120.400 0.148 0.000 2.182 70 D HA -0.111 4.583 4.640 0.090 0.000 0.201 70 D C 1.407 177.757 176.300 0.084 0.000 0.986 70 D CA 1.252 55.313 54.000 0.101 0.000 0.847 70 D CB -0.371 40.469 40.800 0.065 0.000 0.942 70 D HN 0.751 nan 8.370 nan 0.000 0.467 71 D N -0.819 119.618 120.400 0.061 0.000 2.219 71 D HA -0.128 4.566 4.640 0.090 0.000 0.205 71 D C 1.286 177.554 176.300 -0.052 0.000 0.970 71 D CA 0.757 54.743 54.000 -0.023 0.000 0.851 71 D CB 0.257 41.001 40.800 -0.094 0.000 0.943 71 D HN 0.357 nan 8.370 nan 0.000 0.488 72 H N -1.542 117.570 119.070 0.071 0.000 2.465 72 H HA 0.106 4.690 4.556 0.047 0.000 0.289 72 H C 2.201 177.564 175.328 0.058 0.000 1.022 72 H CA 0.970 57.065 56.048 0.077 0.000 1.340 72 H CB 0.217 30.026 29.762 0.079 0.000 1.437 72 H HN 0.184 nan 8.280 nan 0.000 0.539 73 c N 0.569 119.281 118.600 0.187 0.000 2.735 73 c HA 0.116 4.740 4.570 0.090 0.000 0.271 73 c C 1.289 175.423 174.090 0.074 0.000 1.281 73 c CA -0.300 56.101 56.329 0.119 0.000 1.719 73 c CB 0.198 42.781 42.510 0.122 0.000 2.024 73 c HN 0.449 nan 8.230 nan 0.000 0.566 74 E N 1.696 121.932 120.200 0.061 0.000 4.145 74 E HA 0.091 4.495 4.350 0.090 0.000 0.483 74 E C -0.079 176.531 176.600 0.017 0.000 0.739 74 E CA -0.035 56.386 56.400 0.035 0.000 2.968 74 E CB -0.804 28.914 29.700 0.030 0.000 2.129 74 E HN 0.516 nan 8.360 nan 0.000 0.614 75 D N -0.790 119.614 120.400 0.006 0.000 2.772 75 D HA 0.040 4.734 4.640 0.090 0.000 0.227 75 D C 0.873 177.155 176.300 -0.030 0.000 1.114 75 D CA 1.455 55.449 54.000 -0.010 0.000 0.832 75 D CB -0.091 40.703 40.800 -0.011 0.000 1.154 75 D HN 0.592 nan 8.370 nan 0.000 0.514 76 G N 2.477 111.257 108.800 -0.033 0.000 2.199 76 G HA2 -0.357 3.657 3.960 0.090 0.000 0.254 76 G HA3 -0.357 3.657 3.960 0.090 0.000 0.254 76 G C 0.769 175.646 174.900 -0.039 0.000 0.982 76 G CA -0.005 45.061 45.100 -0.056 0.000 0.632 76 G HN 1.143 nan 8.290 nan 0.000 0.529 77 c N 1.209 119.803 118.600 -0.009 0.000 2.563 77 c HA 0.400 5.024 4.570 0.090 0.000 0.411 77 c C 2.034 176.129 174.090 0.009 0.000 1.386 77 c CA 1.247 57.585 56.329 0.016 0.000 1.703 77 c CB 0.161 42.693 42.510 0.037 0.000 2.596 77 c HN 0.636 nan 8.230 nan 0.000 0.605 78 Q N 2.557 122.366 119.800 0.014 0.000 2.339 78 Q HA 0.140 4.534 4.340 0.090 0.000 0.205 78 Q C 0.690 176.695 176.000 0.007 0.000 0.925 78 Q CA 0.934 56.742 55.803 0.008 0.000 0.898 78 Q CB 0.204 28.950 28.738 0.012 0.000 1.013 78 Q HN 0.953 nan 8.270 nan 0.000 0.504 79 S N -1.539 114.166 115.700 0.010 0.000 2.578 79 S HA 0.168 4.692 4.470 0.090 0.000 0.272 79 S C -0.991 173.612 174.600 0.005 0.000 1.145 79 S CA -0.979 57.222 58.200 0.003 0.000 0.835 79 S CB 1.206 64.401 63.200 -0.009 0.000 1.104 79 S HN 0.230 nan 8.310 nan 0.000 0.458 80 Q N -0.360 119.443 119.800 0.005 0.000 2.435 80 Q HA -0.218 4.176 4.340 0.090 0.000 0.312 80 Q C 0.593 176.611 176.000 0.030 0.000 1.333 80 Q CA 0.756 56.566 55.803 0.012 0.000 0.883 80 Q CB -2.509 26.228 28.738 -0.002 0.000 1.170 80 Q HN 0.763 nan 8.270 nan 0.000 0.443 81 c N -0.097 118.522 118.600 0.032 0.000 2.481 81 c HA -0.012 4.612 4.570 0.090 0.000 0.275 81 c C 1.148 175.268 174.090 0.050 0.000 1.419 81 c CA 0.662 57.018 56.329 0.044 0.000 1.773 81 c CB -0.949 41.582 42.510 0.035 0.000 1.862 81 c HN 0.752 nan 8.230 nan 0.000 0.530 82 D N 0.000 120.425 120.400 0.042 0.000 6.856 82 D HA 0.000 4.694 4.640 0.090 0.000 0.175 82 D CA 0.000 54.025 54.000 0.041 0.000 0.868 82 D CB 0.000 40.818 40.800 0.030 0.000 0.688 82 D HN 0.000 nan 8.370 nan 0.000 0.683