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 1uln_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 0.000 177.743 177.584 0.265 0.000 1.274 1 A CA 0.000 52.145 52.037 0.180 0.000 0.836 1 A CB 0.000 19.074 19.000 0.124 0.000 0.831 2 P HA 0.108 nan 4.420 nan 0.000 0.263 2 P C 0.643 178.008 177.300 0.109 0.000 1.168 2 P CA 0.633 63.766 63.100 0.055 0.000 0.759 2 P CB 0.624 32.307 31.700 -0.029 0.000 0.782 3 E N 0.359 120.639 120.200 0.133 0.000 2.413 3 E HA 0.107 4.432 4.350 -0.043 0.000 0.203 3 E C 0.355 176.996 176.600 0.068 0.000 0.957 3 E CA 0.214 56.690 56.400 0.126 0.000 0.950 3 E CB 0.256 30.069 29.700 0.188 0.000 0.957 3 E HN 0.631 nan 8.360 nan 0.000 0.497 4 c N -2.098 116.524 118.600 0.037 0.000 3.332 4 c HA 0.888 5.432 4.570 -0.043 0.000 0.329 4 c C 0.717 174.800 174.090 -0.013 0.000 1.434 4 c CA -0.218 56.122 56.329 0.019 0.000 1.314 4 c CB 0.997 43.529 42.510 0.037 0.000 1.664 4 c HN 0.502 nan 8.230 nan 0.000 0.457 5 G N 1.100 109.895 108.800 -0.010 0.000 2.615 5 G HA2 -0.098 3.837 3.960 -0.043 0.000 0.218 5 G HA3 -0.098 3.837 3.960 -0.043 0.000 0.218 5 G C 0.366 175.252 174.900 -0.024 0.000 1.339 5 G CA 0.855 45.940 45.100 -0.024 0.000 0.884 5 G HN 1.671 nan 8.290 nan 0.000 0.559 6 E N -0.092 120.088 120.200 -0.033 0.000 2.209 6 E HA -0.131 4.193 4.350 -0.043 0.000 0.196 6 E C 2.119 178.707 176.600 -0.021 0.000 0.993 6 E CA 1.354 57.738 56.400 -0.027 0.000 0.819 6 E CB -0.095 29.585 29.700 -0.034 0.000 0.745 6 E HN 0.565 nan 8.360 nan 0.000 0.477 7 R N 0.311 120.795 120.500 -0.027 0.000 2.310 7 R HA 0.213 4.527 4.340 -0.043 0.000 0.202 7 R C 0.733 177.027 176.300 -0.010 0.000 0.933 7 R CA 0.595 56.685 56.100 -0.018 0.000 1.054 7 R CB 0.545 30.829 30.300 -0.027 0.000 0.985 7 R HN 0.165 nan 8.270 nan 0.000 0.489 8 A N 0.401 123.215 122.820 -0.010 0.000 2.705 8 A HA 0.247 4.541 4.320 -0.043 0.000 0.294 8 A C 0.208 177.795 177.584 0.004 0.000 1.039 8 A CA -0.440 51.598 52.037 0.002 0.000 1.005 8 A CB 0.375 19.379 19.000 0.007 0.000 1.192 8 A HN 0.084 nan 8.150 nan 0.000 0.513 9 S N -0.637 115.063 115.700 0.001 0.000 3.587 9 S HA -0.178 4.266 4.470 -0.043 0.000 0.337 9 S C 1.406 176.007 174.600 0.001 0.000 1.119 9 S CA 1.438 59.640 58.200 0.002 0.000 0.976 9 S CB -1.801 61.402 63.200 0.005 0.000 0.922 9 S HN 2.492 nan 8.310 nan 0.000 0.503 10 G N -0.106 108.693 108.800 -0.002 0.000 2.143 10 G HA2 -0.325 3.610 3.960 -0.043 0.000 0.248 10 G HA3 -0.325 3.610 3.960 -0.043 0.000 0.248 10 G C -0.090 174.811 174.900 0.003 0.000 0.991 10 G CA 0.639 45.738 45.100 -0.001 0.000 0.689 10 G HN 0.686 nan 8.290 nan 0.000 0.522 11 K N 0.117 120.520 120.400 0.006 0.000 2.355 11 K HA 0.395 4.690 4.320 -0.043 0.000 0.270 11 K C 0.715 177.322 176.600 0.013 0.000 1.003 11 K CA -0.105 56.189 56.287 0.011 0.000 0.957 11 K CB 0.437 32.947 32.500 0.016 0.000 0.939 11 K HN 0.106 nan 8.250 nan 0.000 0.482 12 R N 0.964 121.473 120.500 0.014 0.000 2.664 12 R HA 0.293 4.607 4.340 -0.043 0.000 0.286 12 R C -0.439 175.873 176.300 0.019 0.000 0.967 12 R CA -0.689 55.421 56.100 0.016 0.000 0.933 12 R CB 1.281 31.589 30.300 0.014 0.000 1.146 12 R HN 0.674 nan 8.270 nan 0.000 0.468 13 c N 3.783 122.396 118.600 0.022 0.000 2.644 13 c HA 0.239 4.784 4.570 -0.043 0.000 0.417 13 c C -1.380 172.717 174.090 0.010 0.000 1.304 13 c CA -0.739 55.600 56.329 0.017 0.000 2.035 13 c CB 0.154 42.670 42.510 0.009 0.000 2.673 13 c HN 0.530 nan 8.230 nan 0.000 0.602 14 P HA 0.152 nan 4.420 nan 0.000 0.274 14 P C -0.402 176.901 177.300 0.005 0.000 1.246 14 P CA 0.109 63.212 63.100 0.004 0.000 0.795 14 P CB 0.238 31.939 31.700 0.001 0.000 1.006 15 N N -0.143 118.564 118.700 0.011 0.000 2.735 15 N HA -0.181 4.534 4.740 -0.043 0.000 0.248 15 N C 0.923 176.479 175.510 0.078 0.000 1.083 15 N CA 1.179 54.246 53.050 0.029 0.000 0.703 15 N CB -2.049 36.457 38.487 0.030 0.000 1.005 15 N HN 0.891 nan 8.380 nan 0.000 0.550 16 G N -1.013 107.817 108.800 0.050 0.000 2.269 16 G HA2 -0.434 3.500 3.960 -0.043 0.000 0.277 16 G HA3 -0.434 3.500 3.960 -0.043 0.000 0.277 16 G C 0.216 175.221 174.900 0.176 0.000 1.008 16 G CA 1.068 46.215 45.100 0.077 0.000 0.774 16 G HN 0.594 nan 8.290 nan 0.000 0.511 17 K N -0.799 119.642 120.400 0.068 0.000 2.276 17 K HA 0.338 4.632 4.320 -0.043 0.000 0.259 17 K C 0.927 177.510 176.600 -0.029 0.000 1.001 17 K CA -0.200 56.032 56.287 -0.092 0.000 0.927 17 K CB 0.526 32.904 32.500 -0.204 0.000 0.969 17 K HN 0.214 nan 8.250 nan 0.000 0.490 18 c N 1.413 119.984 118.600 -0.050 0.000 2.593 18 c HA 0.097 4.642 4.570 -0.043 0.000 0.409 18 c C 0.919 175.072 174.090 0.104 0.000 1.304 18 c CA -1.123 55.242 56.329 0.059 0.000 2.007 18 c CB -0.327 42.254 42.510 0.118 0.000 2.614 18 c HN 0.731 nan 8.230 nan 0.000 0.585 19 c N 5.371 124.029 118.600 0.096 0.000 2.246 19 c HA 0.518 5.063 4.570 -0.043 0.000 0.329 19 c C 1.063 175.210 174.090 0.096 0.000 1.221 19 c CA -0.276 56.115 56.329 0.103 0.000 1.697 19 c CB -1.450 41.089 42.510 0.048 0.000 2.312 19 c HN 1.096 nan 8.230 nan 0.000 0.509 20 S N 4.576 120.374 115.700 0.164 0.000 2.587 20 S HA 0.050 4.495 4.470 -0.043 0.000 0.260 20 S C 1.232 175.764 174.600 -0.113 0.000 1.353 20 S CA 0.326 58.553 58.200 0.045 0.000 0.995 20 S CB 0.559 63.801 63.200 0.070 0.000 0.912 20 S HN 0.906 nan 8.310 nan 0.000 0.568 21 Q N -0.253 119.366 119.800 -0.302 0.000 2.291 21 Q HA -0.095 4.219 4.340 -0.043 0.000 0.206 21 Q C 0.859 176.491 176.000 -0.614 0.000 0.976 21 Q CA 1.371 56.858 55.803 -0.526 0.000 0.875 21 Q CB -0.504 27.760 28.738 -0.789 0.000 0.927 21 Q HN 0.909 nan 8.270 nan 0.000 0.450 22 W N 0.412 121.638 121.300 -0.125 0.000 3.278 22 W HA 0.410 5.044 4.660 -0.045 0.000 0.308 22 W C 0.768 176.961 176.519 -0.543 0.000 1.253 22 W CA -0.067 57.134 57.345 -0.240 0.000 1.759 22 W CB 0.718 30.101 29.460 -0.127 0.000 1.093 22 W HN 0.309 nan 8.180 nan 0.000 0.648 23 G N 0.070 108.727 108.800 -0.238 0.000 2.171 23 G HA2 -0.294 3.640 3.960 -0.043 0.000 0.238 23 G HA3 -0.294 3.640 3.960 -0.043 0.000 0.238 23 G C -0.749 173.961 174.900 -0.316 0.000 1.039 23 G CA -0.392 44.538 45.100 -0.283 0.000 0.759 23 G HN 0.194 nan 8.290 nan 0.000 0.501 24 Y N -1.051 119.374 120.300 0.210 0.000 2.524 24 Y HA 0.662 5.186 4.550 -0.043 0.000 0.344 24 Y C 0.868 176.948 175.900 0.299 0.000 1.012 24 Y CA -1.868 56.382 58.100 0.251 0.000 1.068 24 Y CB 1.330 39.987 38.460 0.328 0.000 1.249 24 Y HN 0.253 nan 8.280 nan 0.000 0.468 25 c N 1.859 120.651 118.600 0.321 0.000 2.369 25 c HA 0.919 5.463 4.570 -0.043 0.000 0.358 25 c C 0.801 174.666 174.090 -0.374 0.000 1.274 25 c CA -0.268 56.096 56.329 0.057 0.000 1.935 25 c CB -0.195 42.317 42.510 0.003 0.000 2.431 25 c HN 1.000 nan 8.230 nan 0.000 0.545 26 G N 1.277 109.725 108.800 -0.587 0.000 2.548 26 G HA2 0.565 4.499 3.960 -0.043 0.000 0.301 26 G HA3 0.565 4.499 3.960 -0.043 0.000 0.301 26 G C 0.013 174.586 174.900 -0.546 0.000 1.349 26 G CA 0.380 44.809 45.100 -1.119 0.000 0.792 26 G HN 0.635 nan 8.290 nan 0.000 0.481 27 T N -2.903 111.405 114.554 -0.409 0.000 3.043 27 T HA 0.352 4.677 4.350 -0.043 0.000 0.272 27 T C 1.001 175.861 174.700 0.267 0.000 0.990 27 T CA 1.076 63.039 62.100 -0.228 0.000 0.897 27 T CB -0.042 68.502 68.868 -0.539 0.000 1.111 27 T HN 1.026 nan 8.240 nan 0.000 0.529 28 T N -0.611 114.122 114.554 0.299 0.000 2.884 28 T HA 0.383 4.707 4.350 -0.043 0.000 0.277 28 T C 0.869 175.765 174.700 0.326 0.000 0.976 28 T CA -0.116 62.184 62.100 0.333 0.000 0.956 28 T CB 1.309 70.356 68.868 0.298 0.000 1.113 28 T HN -0.047 nan 8.240 nan 0.000 0.554 29 D N 0.216 120.738 120.400 0.203 0.000 2.158 29 D HA -0.174 4.440 4.640 -0.043 0.000 0.197 29 D C 1.695 178.055 176.300 0.100 0.000 0.995 29 D CA 1.312 55.396 54.000 0.141 0.000 0.846 29 D CB -0.244 40.607 40.800 0.084 0.000 0.941 29 D HN 0.465 nan 8.370 nan 0.000 0.456 30 N N -1.056 117.675 118.700 0.052 0.000 2.364 30 N HA -0.141 4.573 4.740 -0.043 0.000 0.183 30 N C 0.963 176.322 175.510 -0.252 0.000 1.022 30 N CA 0.836 53.807 53.050 -0.133 0.000 0.883 30 N CB -0.095 38.224 38.487 -0.281 0.000 0.965 30 N HN 0.492 nan 8.380 nan 0.000 0.438 31 Y N -0.930 119.430 120.300 0.099 0.000 2.464 31 Y HA 0.165 4.692 4.550 -0.038 0.000 0.288 31 Y C 2.303 178.243 175.900 0.067 0.000 1.133 31 Y CA 0.099 58.248 58.100 0.083 0.000 1.223 31 Y CB -0.148 38.354 38.460 0.069 0.000 1.187 31 Y HN -0.009 nan 8.280 nan 0.000 0.539 32 c N -0.123 118.632 118.600 0.258 0.000 2.634 32 c HA 0.391 4.935 4.570 -0.043 0.000 0.268 32 c C 1.889 176.068 174.090 0.149 0.000 1.322 32 c CA 0.150 56.602 56.329 0.205 0.000 1.737 32 c CB -1.230 41.450 42.510 0.283 0.000 1.976 32 c HN 0.538 nan 8.230 nan 0.000 0.547 33 G N -0.266 108.605 108.800 0.118 0.000 2.504 33 G HA2 0.288 4.222 3.960 -0.043 0.000 0.257 33 G HA3 0.288 4.222 3.960 -0.043 0.000 0.257 33 G C -0.379 174.542 174.900 0.035 0.000 1.451 33 G CA -0.158 44.990 45.100 0.079 0.000 1.059 33 G HN 0.281 nan 8.290 nan 0.000 0.550 34 Q N -0.008 119.802 119.800 0.016 0.000 2.549 34 Q HA 0.118 4.433 4.340 -0.043 0.000 0.347 34 Q C 1.284 177.247 176.000 -0.061 0.000 1.081 34 Q CA 1.602 57.396 55.803 -0.016 0.000 1.093 34 Q CB 0.320 29.049 28.738 -0.016 0.000 1.067 34 Q HN 1.347 nan 8.270 nan 0.000 0.398 35 G N 1.797 110.550 108.800 -0.079 0.000 2.217 35 G HA2 -0.320 3.614 3.960 -0.043 0.000 0.246 35 G HA3 -0.320 3.614 3.960 -0.043 0.000 0.246 35 G C 0.472 175.300 174.900 -0.119 0.000 0.990 35 G CA -0.065 44.949 45.100 -0.143 0.000 0.627 35 G HN 0.821 nan 8.290 nan 0.000 0.522 36 c N 1.636 120.204 118.600 -0.053 0.000 2.523 36 c HA 0.440 4.984 4.570 -0.043 0.000 0.406 36 c C 2.010 176.088 174.090 -0.020 0.000 1.449 36 c CA 1.236 57.558 56.329 -0.013 0.000 1.588 36 c CB 0.025 42.562 42.510 0.044 0.000 2.514 36 c HN 0.633 nan 8.230 nan 0.000 0.606 37 Q N 2.877 122.664 119.800 -0.022 0.000 2.339 37 Q HA 0.144 4.459 4.340 -0.043 0.000 0.205 37 Q C 0.683 176.683 176.000 0.000 0.000 0.925 37 Q CA 0.840 56.629 55.803 -0.023 0.000 0.898 37 Q CB 0.216 28.930 28.738 -0.039 0.000 1.013 37 Q HN 0.936 nan 8.270 nan 0.000 0.504 38 S N -1.473 114.238 115.700 0.018 0.000 2.567 38 S HA 0.188 4.633 4.470 -0.043 0.000 0.270 38 S C -0.892 173.733 174.600 0.042 0.000 1.152 38 S CA -0.956 57.260 58.200 0.026 0.000 0.835 38 S CB 1.306 64.517 63.200 0.018 0.000 1.115 38 S HN 0.228 nan 8.310 nan 0.000 0.459 39 Q N -0.490 119.337 119.800 0.044 0.000 2.453 39 Q HA -0.210 4.104 4.340 -0.043 0.000 0.294 39 Q C 0.508 176.552 176.000 0.074 0.000 1.295 39 Q CA 0.791 56.626 55.803 0.053 0.000 0.853 39 Q CB -2.541 26.226 28.738 0.048 0.000 1.193 39 Q HN 0.780 nan 8.270 nan 0.000 0.461 40 c N 0.289 118.935 118.600 0.077 0.000 2.539 40 c HA -0.053 4.491 4.570 -0.043 0.000 0.271 40 c C 1.387 175.540 174.090 0.106 0.000 1.412 40 c CA 0.522 56.911 56.329 0.101 0.000 1.729 40 c CB -0.775 41.789 42.510 0.090 0.000 1.739 40 c HN 0.631 nan 8.230 nan 0.000 0.570 41 D N -0.721 119.715 120.400 0.061 0.000 2.460 41 D HA -0.051 4.563 4.640 -0.043 0.000 0.229 41 D C 1.046 177.278 176.300 -0.113 0.000 1.170 41 D CA -0.467 53.504 54.000 -0.048 0.000 0.827 41 D CB -0.886 39.892 40.800 -0.035 0.000 0.973 41 D HN 0.522 nan 8.370 nan 0.000 0.496 42 Y N 0.404 120.606 120.300 -0.164 0.000 2.193 42 Y HA -0.202 4.317 4.550 -0.051 0.000 0.285 42 Y C 0.829 176.461 175.900 -0.448 0.000 1.166 42 Y CA 1.608 59.512 58.100 -0.327 0.000 1.181 42 Y CB -0.126 38.088 38.460 -0.409 0.000 0.976 42 Y HN 0.025 nan 8.280 nan 0.000 0.520 43 W N 0.889 122.183 121.300 -0.011 0.000 3.256 43 W HA 0.162 4.791 4.660 -0.052 0.000 0.269 43 W C 0.538 176.853 176.519 -0.339 0.000 1.310 43 W CA -0.438 56.870 57.345 -0.062 0.000 1.673 43 W CB 0.183 29.787 29.460 0.241 0.000 1.115 43 W HN -0.303 nan 8.180 nan 0.000 0.686 44 R N 0.563 120.774 120.500 -0.482 0.000 2.758 44 R HA 0.687 5.001 4.340 -0.043 0.000 0.265 44 R C -0.041 175.808 176.300 -0.750 0.000 1.016 44 R CA -0.676 54.823 56.100 -1.003 0.000 1.040 44 R CB 0.507 29.645 30.300 -1.936 0.000 1.152 44 R HN 0.034 nan 8.270 nan 0.000 0.503 45 c N -3.370 114.843 118.600 -0.646 0.000 3.216 45 c HA 0.841 5.385 4.570 -0.043 0.000 0.346 45 c C 0.471 174.591 174.090 0.051 0.000 1.384 45 c CA -0.121 56.084 56.329 -0.206 0.000 1.208 45 c CB 0.908 43.319 42.510 -0.166 0.000 1.483 45 c HN 1.131 nan 8.230 nan 0.000 0.453 46 G N 1.505 110.347 108.800 0.071 0.000 2.568 46 G HA2 -0.039 3.895 3.960 -0.043 0.000 0.222 46 G HA3 -0.039 3.895 3.960 -0.043 0.000 0.222 46 G C 0.488 175.452 174.900 0.107 0.000 1.321 46 G CA 1.041 46.194 45.100 0.089 0.000 0.893 46 G HN 1.987 nan 8.290 nan 0.000 0.569 47 R N -0.568 119.971 120.500 0.064 0.000 2.133 47 R HA -0.096 4.218 4.340 -0.043 0.000 0.247 47 R C 1.199 177.482 176.300 -0.029 0.000 1.151 47 R CA 2.398 58.509 56.100 0.019 0.000 0.971 47 R CB -0.385 29.921 30.300 0.010 0.000 0.866 47 R HN 0.434 nan 8.270 nan 0.000 0.447 48 D N -0.408 119.961 120.400 -0.050 0.000 2.328 48 D HA 0.060 4.674 4.640 -0.043 0.000 0.221 48 D C -0.380 175.470 176.300 -0.750 0.000 1.072 48 D CA 0.516 54.309 54.000 -0.346 0.000 0.850 48 D CB 0.266 40.822 40.800 -0.406 0.000 0.922 48 D HN 0.253 nan 8.370 nan 0.000 0.516 49 F N -0.250 119.664 119.950 -0.059 0.000 2.623 49 F HA 0.318 4.822 4.527 -0.039 0.000 0.361 49 F C 1.359 177.126 175.800 -0.056 0.000 1.469 49 F CA -0.749 57.211 58.000 -0.066 0.000 1.126 49 F CB 1.045 39.988 39.000 -0.095 0.000 1.221 49 F HN -0.097 nan 8.300 nan 0.000 0.536 50 G N 0.130 108.941 108.800 0.019 0.000 2.187 50 G HA2 -0.121 3.813 3.960 -0.043 0.000 0.261 50 G HA3 -0.121 3.813 3.960 -0.043 0.000 0.261 50 G C 1.297 176.209 174.900 0.020 0.000 1.000 50 G CA 0.442 45.550 45.100 0.013 0.000 0.718 50 G HN 1.501 nan 8.290 nan 0.000 0.519 51 G N -1.172 107.648 108.800 0.035 0.000 2.160 51 G HA2 -0.318 3.616 3.960 -0.043 0.000 0.251 51 G HA3 -0.318 3.616 3.960 -0.043 0.000 0.251 51 G C 0.426 175.333 174.900 0.013 0.000 1.008 51 G CA 1.267 46.380 45.100 0.022 0.000 0.724 51 G HN 1.198 nan 8.290 nan 0.000 0.514 52 R N -0.516 119.998 120.500 0.023 0.000 2.623 52 R HA 0.454 4.768 4.340 -0.043 0.000 0.271 52 R C 0.591 176.860 176.300 -0.052 0.000 1.043 52 R CA -0.133 55.957 56.100 -0.017 0.000 1.083 52 R CB 0.113 30.401 30.300 -0.019 0.000 0.974 52 R HN 0.297 nan 8.270 nan 0.000 0.436 53 L N 3.477 124.656 121.223 -0.074 0.000 2.343 53 L HA 0.334 4.648 4.340 -0.043 0.000 0.275 53 L C -0.044 176.731 176.870 -0.159 0.000 1.056 53 L CA -1.024 53.761 54.840 -0.092 0.000 0.804 53 L CB 1.678 43.696 42.059 -0.068 0.000 1.203 53 L HN 0.724 nan 8.230 nan 0.000 0.440 54 c N 1.282 119.773 118.600 -0.182 0.000 2.604 54 c HA 0.192 4.737 4.570 -0.043 0.000 0.396 54 c C 0.745 174.676 174.090 -0.265 0.000 1.282 54 c CA -0.833 55.322 56.329 -0.289 0.000 2.292 54 c CB 0.039 42.389 42.510 -0.266 0.000 2.633 54 c HN 0.633 nan 8.230 nan 0.000 0.620 55 E N 0.643 120.613 120.200 -0.383 0.000 2.351 55 E HA 0.110 4.434 4.350 -0.043 0.000 0.255 55 E C 0.364 176.884 176.600 -0.134 0.000 1.188 55 E CA -0.107 56.153 56.400 -0.232 0.000 0.940 55 E CB 0.220 29.784 29.700 -0.226 0.000 1.094 55 E HN 0.676 nan 8.360 nan 0.000 0.474 56 E N 0.928 121.112 120.200 -0.027 0.000 2.328 56 E HA -0.280 4.044 4.350 -0.043 0.000 0.233 56 E C -0.540 176.134 176.600 0.123 0.000 1.219 56 E CA 0.714 57.153 56.400 0.065 0.000 0.717 56 E CB -1.008 28.769 29.700 0.128 0.000 1.210 56 E HN 0.592 nan 8.360 nan 0.000 0.381 57 D N -1.040 119.393 120.400 0.056 0.000 2.882 57 D HA -0.227 4.387 4.640 -0.043 0.000 0.229 57 D C -0.189 176.176 176.300 0.108 0.000 1.167 57 D CA 1.470 55.519 54.000 0.081 0.000 0.759 57 D CB -0.600 40.267 40.800 0.112 0.000 1.088 57 D HN 0.444 nan 8.370 nan 0.000 0.425 58 M N 0.078 119.641 119.600 -0.061 0.000 2.238 58 M HA 0.141 4.596 4.480 -0.043 0.000 0.347 58 M C 0.823 177.022 176.300 -0.168 0.000 1.173 58 M CA -0.233 54.872 55.300 -0.326 0.000 1.147 58 M CB 0.910 33.193 32.600 -0.530 0.000 1.547 58 M HN 0.095 nan 8.290 nan 0.000 0.455 59 c N 1.490 120.008 118.600 -0.137 0.000 2.604 59 c HA 0.230 4.775 4.570 -0.043 0.000 0.396 59 c C 0.488 174.581 174.090 0.004 0.000 1.282 59 c CA -1.128 55.191 56.329 -0.016 0.000 2.292 59 c CB 0.191 42.740 42.510 0.064 0.000 2.633 59 c HN 0.900 nan 8.230 nan 0.000 0.620 60 c N 4.282 122.901 118.600 0.030 0.000 2.239 60 c HA 0.563 5.107 4.570 -0.043 0.000 0.325 60 c C 0.934 175.079 174.090 0.091 0.000 1.231 60 c CA -0.320 56.040 56.329 0.052 0.000 1.652 60 c CB -1.259 41.254 42.510 0.004 0.000 2.284 60 c HN 1.091 nan 8.230 nan 0.000 0.499 61 S N 4.759 120.560 115.700 0.167 0.000 2.596 61 S HA 0.138 4.583 4.470 -0.043 0.000 0.260 61 S C 1.213 175.825 174.600 0.020 0.000 1.336 61 S CA 0.032 58.290 58.200 0.097 0.000 0.993 61 S CB 0.564 63.825 63.200 0.103 0.000 0.923 61 S HN 0.922 nan 8.310 nan 0.000 0.567 62 K N -0.305 120.020 120.400 -0.126 0.000 2.362 62 K HA -0.088 4.207 4.320 -0.043 0.000 0.200 62 K C 0.324 176.798 176.600 -0.209 0.000 1.046 62 K CA 1.272 57.420 56.287 -0.232 0.000 0.952 62 K CB -0.452 31.799 32.500 -0.414 0.000 0.753 62 K HN 0.683 nan 8.250 nan 0.000 0.466 63 Y N 0.826 121.209 120.300 0.137 0.000 2.524 63 Y HA 0.301 4.825 4.550 -0.044 0.000 0.266 63 Y C 1.074 177.079 175.900 0.175 0.000 1.180 63 Y CA -0.550 57.668 58.100 0.197 0.000 1.244 63 Y CB 0.593 39.223 38.460 0.283 0.000 1.125 63 Y HN 0.327 nan 8.280 nan 0.000 0.524 64 G N -0.671 108.249 108.800 0.200 0.000 2.182 64 G HA2 -0.290 3.644 3.960 -0.043 0.000 0.248 64 G HA3 -0.290 3.644 3.960 -0.043 0.000 0.248 64 G C -0.540 174.197 174.900 -0.271 0.000 1.042 64 G CA -0.305 44.803 45.100 0.014 0.000 0.775 64 G HN 0.341 nan 8.290 nan 0.000 0.501 65 W N -0.928 120.428 121.300 0.093 0.000 2.632 65 W HA 0.614 5.244 4.660 -0.048 0.000 0.328 65 W C 0.533 177.167 176.519 0.192 0.000 1.044 65 W CA -1.177 56.242 57.345 0.123 0.000 1.225 65 W CB 1.302 30.862 29.460 0.167 0.000 1.396 65 W HN 0.252 nan 8.180 nan 0.000 0.499 66 c N 3.224 122.041 118.600 0.362 0.000 2.499 66 c HA 0.867 5.411 4.570 -0.043 0.000 0.386 66 c C 0.915 175.003 174.090 -0.002 0.000 1.293 66 c CA 0.112 56.522 56.329 0.136 0.000 1.884 66 c CB -0.826 41.677 42.510 -0.010 0.000 2.509 66 c HN 0.832 nan 8.230 nan 0.000 0.566 67 G N 1.578 110.087 108.800 -0.485 0.000 2.489 67 G HA2 0.487 4.422 3.960 -0.043 0.000 0.305 67 G HA3 0.487 4.422 3.960 -0.043 0.000 0.305 67 G C -1.157 173.187 174.900 -0.927 0.000 1.311 67 G CA -0.247 44.151 45.100 -1.170 0.000 0.813 67 G HN 0.476 nan 8.290 nan 0.000 0.480 68 Y N 0.369 120.446 120.300 -0.372 0.000 2.527 68 Y HA 0.379 4.934 4.550 0.008 0.000 0.247 68 Y C 1.789 177.710 175.900 0.036 0.000 1.138 68 Y CA -0.154 57.896 58.100 -0.083 0.000 1.228 68 Y CB 0.608 39.047 38.460 -0.036 0.000 1.252 68 Y HN 0.599 nan 8.280 nan 0.000 0.531 69 S N 0.285 116.154 115.700 0.281 0.000 2.655 69 S HA 0.005 4.449 4.470 -0.043 0.000 0.265 69 S C 1.259 176.000 174.600 0.235 0.000 1.240 69 S CA -0.075 58.297 58.200 0.287 0.000 0.986 69 S CB 0.736 64.129 63.200 0.323 0.000 0.985 69 S HN 0.436 nan 8.310 nan 0.000 0.562 70 D N -0.041 120.445 120.400 0.143 0.000 2.219 70 D HA -0.164 4.450 4.640 -0.043 0.000 0.205 70 D C 0.620 176.962 176.300 0.070 0.000 0.970 70 D CA 0.895 54.951 54.000 0.093 0.000 0.851 70 D CB -0.514 40.322 40.800 0.059 0.000 0.943 70 D HN 0.586 nan 8.370 nan 0.000 0.488 71 D N 0.309 120.742 120.400 0.054 0.000 2.269 71 D HA -0.083 4.532 4.640 -0.043 0.000 0.208 71 D C 1.464 177.706 176.300 -0.096 0.000 0.963 71 D CA 0.824 54.796 54.000 -0.047 0.000 0.864 71 D CB -0.050 40.678 40.800 -0.119 0.000 0.936 71 D HN 0.504 nan 8.370 nan 0.000 0.505 72 H N -1.311 117.789 119.070 0.050 0.000 2.476 72 H HA 0.152 4.687 4.556 -0.034 0.000 0.292 72 H C 1.955 177.302 175.328 0.033 0.000 1.019 72 H CA 0.585 56.663 56.048 0.050 0.000 1.330 72 H CB 0.214 30.006 29.762 0.049 0.000 1.451 72 H HN 0.092 nan 8.280 nan 0.000 0.535 73 c N 0.419 119.124 118.600 0.175 0.000 2.780 73 c HA 0.180 4.724 4.570 -0.043 0.000 0.267 73 c C 1.444 175.572 174.090 0.064 0.000 1.266 73 c CA -0.035 56.359 56.329 0.109 0.000 1.709 73 c CB 0.090 42.670 42.510 0.117 0.000 1.975 73 c HN 0.549 nan 8.230 nan 0.000 0.582 74 E N 1.136 121.365 120.200 0.048 0.000 3.651 74 E HA 0.071 4.395 4.350 -0.043 0.000 0.355 74 E C -0.388 176.214 176.600 0.003 0.000 0.603 74 E CA -0.530 55.885 56.400 0.025 0.000 1.746 74 E CB -0.406 29.309 29.700 0.026 0.000 2.323 74 E HN 0.125 nan 8.360 nan 0.000 0.497 75 D N -0.050 120.346 120.400 -0.008 0.000 2.536 75 D HA 0.029 4.643 4.640 -0.043 0.000 0.260 75 D C 0.569 176.837 176.300 -0.053 0.000 1.270 75 D CA 1.549 55.533 54.000 -0.026 0.000 0.934 75 D CB -0.256 40.528 40.800 -0.026 0.000 1.129 75 D HN 0.640 nan 8.370 nan 0.000 0.533 76 G N 2.975 111.746 108.800 -0.048 0.000 2.176 76 G HA2 -0.315 3.620 3.960 -0.043 0.000 0.253 76 G HA3 -0.315 3.620 3.960 -0.043 0.000 0.253 76 G C 0.759 175.625 174.900 -0.055 0.000 0.979 76 G CA -0.060 44.998 45.100 -0.069 0.000 0.641 76 G HN 0.895 nan 8.290 nan 0.000 0.530 77 c N 0.798 119.382 118.600 -0.026 0.000 2.611 77 c HA 0.426 4.971 4.570 -0.043 0.000 0.416 77 c C 1.993 176.083 174.090 -0.001 0.000 1.366 77 c CA 1.093 57.422 56.329 -0.000 0.000 1.761 77 c CB 0.255 42.779 42.510 0.024 0.000 2.619 77 c HN 0.632 nan 8.230 nan 0.000 0.606 78 Q N 2.489 122.292 119.800 0.006 0.000 2.376 78 Q HA 0.160 4.474 4.340 -0.043 0.000 0.206 78 Q C 0.589 176.591 176.000 0.004 0.000 0.921 78 Q CA 0.799 56.605 55.803 0.005 0.000 0.911 78 Q CB 0.225 28.969 28.738 0.011 0.000 1.032 78 Q HN 0.943 nan 8.270 nan 0.000 0.510 79 S N -1.357 114.346 115.700 0.006 0.000 2.597 79 S HA 0.145 4.589 4.470 -0.043 0.000 0.274 79 S C -1.070 173.532 174.600 0.003 0.000 1.132 79 S CA -0.996 57.204 58.200 0.001 0.000 0.835 79 S CB 1.072 64.266 63.200 -0.009 0.000 1.092 79 S HN 0.231 nan 8.310 nan 0.000 0.457 80 Q N -0.300 119.502 119.800 0.004 0.000 2.439 80 Q HA -0.213 4.102 4.340 -0.043 0.000 0.325 80 Q C 0.508 176.526 176.000 0.030 0.000 1.372 80 Q CA 0.762 56.572 55.803 0.012 0.000 0.909 80 Q CB -2.505 26.233 28.738 -0.000 0.000 1.167 80 Q HN 0.770 nan 8.270 nan 0.000 0.418 81 c N -0.607 118.012 118.600 0.031 0.000 2.514 81 c HA 0.021 4.565 4.570 -0.043 0.000 0.271 81 c C 1.041 175.160 174.090 0.049 0.000 1.399 81 c CA -0.030 56.325 56.329 0.043 0.000 1.765 81 c CB -0.355 42.175 42.510 0.033 0.000 1.893 81 c HN 0.523 nan 8.230 nan 0.000 0.531 82 D N 0.000 120.425 120.400 0.041 0.000 6.856 82 D HA 0.000 4.614 4.640 -0.043 0.000 0.175 82 D CA 0.000 54.023 54.000 0.039 0.000 0.868 82 D CB 0.000 40.816 40.800 0.026 0.000 0.688 82 D HN 0.000 nan 8.370 nan 0.000 0.683