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 2xg0_1_1 DATA FIRST_RESID 3 DATA SEQUENCE KVCEISGKRP IVANSIQRRG KAKREGGVGK KTTGISKRRQ YPNLQKVRVR DATA SEQUENCE VAGQEITFRV AASHIPKVYE LVERAKGLRL EGLSPKEIKK ELLK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.632 176.600 0.053 0.000 0.988 3 K CA 0.000 56.323 56.287 0.060 0.000 0.838 3 K CB 0.000 32.514 32.500 0.022 0.000 1.064 4 V N 2.067 121.996 119.914 0.024 0.000 2.577 4 V HA 0.460 4.580 4.120 0.000 0.000 0.303 4 V C -0.618 175.469 176.094 -0.011 0.000 1.042 4 V CA -0.708 61.595 62.300 0.005 0.000 0.872 4 V CB 1.060 32.883 31.823 -0.001 0.000 0.998 4 V HN 0.850 nan 8.190 nan 0.000 0.423 5 C N 5.766 125.047 119.300 -0.033 0.000 2.523 5 C HA 0.129 4.589 4.460 0.000 0.000 0.406 5 C C 1.633 176.582 174.990 -0.069 0.000 1.449 5 C CA 0.632 59.615 59.018 -0.058 0.000 1.588 5 C CB -0.704 26.973 27.740 -0.105 0.000 2.514 5 C HN 1.049 nan 8.230 nan 0.000 0.606 6 E N 3.182 123.345 120.200 -0.062 0.000 2.216 6 E HA -0.109 4.241 4.350 0.000 0.000 0.192 6 E C 1.473 177.989 176.600 -0.140 0.000 0.988 6 E CA 0.891 57.251 56.400 -0.068 0.000 0.834 6 E CB 0.111 29.802 29.700 -0.015 0.000 0.772 6 E HN 0.831 nan 8.360 nan 0.000 0.479 7 I N 0.591 121.048 120.570 -0.188 0.000 2.400 7 I HA -0.150 4.020 4.170 0.000 0.000 0.248 7 I C 2.090 178.110 176.117 -0.161 0.000 1.109 7 I CA 1.115 62.297 61.300 -0.197 0.000 1.425 7 I CB 0.320 38.208 38.000 -0.185 0.000 1.094 7 I HN -0.018 nan 8.210 nan 0.000 0.425 8 S N -0.885 114.659 115.700 -0.260 0.000 2.578 8 S HA 0.345 4.815 4.470 0.000 0.000 0.231 8 S C 1.562 176.016 174.600 -0.242 0.000 0.994 8 S CA 0.195 58.167 58.200 -0.380 0.000 0.956 8 S CB 0.263 62.826 63.200 -1.062 0.000 0.870 8 S HN 0.547 nan 8.310 nan 0.000 0.494 9 G N 1.813 110.518 108.800 -0.159 0.000 2.196 9 G HA2 -0.322 3.638 3.960 0.000 0.000 0.268 9 G HA3 -0.322 3.638 3.960 0.000 0.000 0.268 9 G C -0.003 174.841 174.900 -0.093 0.000 0.975 9 G CA 0.548 45.587 45.100 -0.103 0.000 0.648 9 G HN 0.626 nan 8.290 nan 0.000 0.538 10 K N 0.758 121.083 120.400 -0.125 0.000 2.448 10 K HA 0.357 4.677 4.320 0.000 0.000 0.278 10 K C 1.010 177.581 176.600 -0.047 0.000 1.009 10 K CA 0.541 56.774 56.287 -0.090 0.000 0.995 10 K CB 0.320 32.756 32.500 -0.106 0.000 0.917 10 K HN 0.724 nan 8.250 nan 0.000 0.481 11 R N 2.197 122.678 120.500 -0.030 0.000 2.817 11 R HA 0.492 4.832 4.340 0.000 0.000 0.268 11 R C -2.990 173.303 176.300 -0.011 0.000 1.027 11 R CA -2.125 53.972 56.100 -0.005 0.000 0.928 11 R CB 0.652 30.948 30.300 -0.007 0.000 1.228 11 R HN 0.319 nan 8.270 nan 0.000 0.469 12 P HA 0.141 nan 4.420 nan 0.000 0.268 12 P C -0.331 176.903 177.300 -0.109 0.000 1.205 12 P CA -0.077 62.972 63.100 -0.085 0.000 0.771 12 P CB 0.744 32.383 31.700 -0.100 0.000 0.858 13 I N -0.821 119.662 120.570 -0.145 0.000 2.892 13 I HA 0.554 4.724 4.170 0.000 0.000 0.306 13 I C -0.638 175.399 176.117 -0.133 0.000 1.078 13 I CA -1.626 59.608 61.300 -0.109 0.000 1.032 13 I CB 2.195 40.148 38.000 -0.077 0.000 1.229 13 I HN -0.061 nan 8.210 nan 0.000 0.435 14 V N 3.317 123.174 119.914 -0.094 0.000 2.461 14 V HA 0.720 4.840 4.120 0.000 0.000 0.275 14 V C 0.613 176.665 176.094 -0.070 0.000 1.047 14 V CA -0.017 62.230 62.300 -0.087 0.000 0.955 14 V CB 0.490 32.276 31.823 -0.061 0.000 0.988 14 V HN 0.944 nan 8.190 nan 0.000 0.471 15 A N 4.696 127.472 122.820 -0.072 0.000 2.435 15 A HA 0.788 5.108 4.320 0.000 0.000 0.296 15 A C -0.542 177.017 177.584 -0.041 0.000 1.147 15 A CA -0.860 51.145 52.037 -0.052 0.000 0.775 15 A CB 1.431 20.398 19.000 -0.054 0.000 1.340 15 A HN 0.640 nan 8.150 nan 0.000 0.427 16 N N 0.738 119.420 118.700 -0.030 0.000 2.417 16 N HA 0.306 5.046 4.740 0.000 0.000 0.274 16 N C -0.880 174.619 175.510 -0.018 0.000 0.987 16 N CA -0.016 53.020 53.050 -0.023 0.000 0.912 16 N CB 1.754 40.230 38.487 -0.018 0.000 1.177 16 N HN 0.518 nan 8.380 nan 0.000 0.490 17 S N 3.433 119.124 115.700 -0.015 0.000 2.414 17 S HA 0.322 4.792 4.470 0.000 0.000 0.290 17 S C 0.097 174.692 174.600 -0.008 0.000 1.160 17 S CA -0.421 57.773 58.200 -0.010 0.000 1.069 17 S CB -0.532 62.664 63.200 -0.007 0.000 1.012 17 S HN 0.371 nan 8.310 nan 0.000 0.510 18 I N 5.713 126.279 120.570 -0.007 0.000 2.330 18 I HA 0.288 4.458 4.170 0.000 0.000 0.289 18 I C -0.121 175.994 176.117 -0.003 0.000 1.001 18 I CA -0.672 60.624 61.300 -0.005 0.000 1.193 18 I CB 1.371 39.367 38.000 -0.006 0.000 1.345 18 I HN 0.464 nan 8.210 nan 0.000 0.461 19 Q N 7.008 126.807 119.800 -0.002 0.000 2.241 19 Q HA 0.574 4.914 4.340 0.000 0.000 0.254 19 Q C -0.651 175.348 176.000 -0.001 0.000 0.917 19 Q CA -0.452 55.350 55.803 -0.001 0.000 0.919 19 Q CB 2.341 31.079 28.738 -0.001 0.000 1.237 19 Q HN 0.592 nan 8.270 nan 0.000 0.434 20 R N 0.824 121.324 120.500 -0.001 0.000 2.854 20 R HA 0.713 5.053 4.340 0.000 0.000 0.271 20 R C -0.430 175.869 176.300 -0.000 0.000 0.994 20 R CA -0.828 55.271 56.100 -0.001 0.000 0.945 20 R CB 2.446 32.745 30.300 -0.001 0.000 1.194 20 R HN 0.426 nan 8.270 nan 0.000 0.476 21 R N -0.419 120.081 120.500 -0.000 0.000 2.888 21 R HA 0.651 4.991 4.340 0.000 0.000 0.264 21 R C -1.005 175.295 176.300 -0.000 0.000 1.045 21 R CA 0.197 56.297 56.100 -0.000 0.000 0.962 21 R CB 2.206 32.506 30.300 -0.000 0.000 1.210 21 R HN 0.819 nan 8.270 nan 0.000 0.479 22 G N 1.855 110.655 108.800 -0.000 0.000 2.733 22 G HA2 -0.211 3.749 3.960 0.000 0.000 0.686 22 G HA3 -0.211 3.749 3.960 0.000 0.000 0.686 22 G C -1.268 173.632 174.900 -0.000 0.000 1.373 22 G CA -0.389 44.711 45.100 -0.000 0.000 0.838 22 G HN 0.576 nan 8.290 nan 0.000 0.588 23 K N 1.004 121.404 120.400 -0.000 0.000 2.234 23 K HA 0.648 4.968 4.320 0.000 0.000 0.282 23 K C 1.189 177.789 176.600 -0.000 0.000 1.039 23 K CA 0.096 56.383 56.287 -0.000 0.000 0.928 23 K CB 0.827 33.328 32.500 0.000 0.000 1.039 23 K HN 1.498 nan 8.250 nan 0.000 0.470 24 A N 3.884 126.704 122.820 -0.000 0.000 2.422 24 A HA -0.060 4.260 4.320 0.000 0.000 0.278 24 A C 0.660 178.243 177.584 -0.000 0.000 1.181 24 A CA 0.676 52.713 52.037 -0.000 0.000 0.866 24 A CB 0.139 19.139 19.000 -0.000 0.000 1.113 24 A HN 0.967 nan 8.150 nan 0.000 0.523 25 K N -0.870 119.530 120.400 -0.001 0.000 2.308 25 K HA 0.032 4.352 4.320 0.000 0.000 0.197 25 K C 2.032 178.632 176.600 -0.000 0.000 1.049 25 K CA 0.622 56.909 56.287 -0.001 0.000 0.991 25 K CB 0.048 32.548 32.500 -0.001 0.000 0.836 25 K HN 0.690 nan 8.250 nan 0.000 0.500 26 R N 1.375 121.874 120.500 -0.000 0.000 2.355 26 R HA -0.158 4.182 4.340 0.000 0.000 0.219 26 R C -0.062 176.238 176.300 -0.000 0.000 1.107 26 R CA 1.382 57.482 56.100 -0.000 0.000 1.021 26 R CB 0.169 30.469 30.300 -0.000 0.000 0.852 26 R HN 0.164 nan 8.270 nan 0.000 0.475 27 E N -2.276 117.924 120.200 -0.000 0.000 4.559 27 E HA 0.272 4.622 4.350 0.000 0.000 0.154 27 E C 1.225 177.825 176.600 -0.000 0.000 1.183 27 E CA -0.175 56.225 56.400 -0.000 0.000 0.787 27 E CB -0.792 28.908 29.700 0.000 0.000 2.055 27 E HN 0.000 nan 8.360 nan 0.000 0.445 28 G N 0.015 108.815 108.800 -0.000 0.000 2.719 28 G HA2 0.103 4.063 3.960 0.000 0.000 0.219 28 G HA3 0.103 4.063 3.960 0.000 0.000 0.219 28 G C 0.742 175.642 174.900 -0.000 0.000 1.234 28 G CA 1.586 46.686 45.100 -0.000 0.000 0.788 28 G HN 0.695 nan 8.290 nan 0.000 0.619 29 G N -3.082 105.718 108.800 -0.000 0.000 2.368 29 G HA2 0.410 4.370 3.960 0.000 0.000 0.269 29 G HA3 0.410 4.370 3.960 0.000 0.000 0.269 29 G C 0.890 175.789 174.900 -0.000 0.000 1.291 29 G CA 1.660 46.760 45.100 -0.000 0.000 0.903 29 G HN 1.745 nan 8.290 nan 0.000 0.483 30 V N -2.672 117.242 119.914 -0.000 0.000 0.523 30 V HA 0.081 4.201 4.120 0.000 0.000 0.092 30 V C 2.274 178.367 176.094 -0.001 0.000 2.217 30 V CA 3.006 65.306 62.300 -0.000 0.000 3.561 30 V CB -1.819 30.004 31.823 -0.000 0.000 0.853 30 V HN 3.211 nan 8.190 nan 0.000 0.890 31 G N -0.840 107.960 108.800 -0.001 0.000 2.479 31 G HA2 0.132 4.092 3.960 0.000 0.000 0.686 31 G HA3 0.132 4.092 3.960 0.000 0.000 0.686 31 G C -0.859 174.041 174.900 -0.001 0.000 1.295 31 G CA -0.218 44.882 45.100 -0.001 0.000 0.922 31 G HN 0.999 nan 8.290 nan 0.000 0.582 32 K N 0.569 120.968 120.400 -0.001 0.000 2.144 32 K HA 0.520 4.840 4.320 0.000 0.000 0.270 32 K C -0.246 176.354 176.600 -0.001 0.000 1.005 32 K CA -0.600 55.687 56.287 -0.001 0.000 0.932 32 K CB 0.987 33.486 32.500 -0.001 0.000 1.021 32 K HN 0.378 nan 8.250 nan 0.000 0.462 33 K N 1.989 122.389 120.400 -0.001 0.000 2.376 33 K HA 0.205 4.525 4.320 0.000 0.000 0.257 33 K C -0.662 175.937 176.600 -0.001 0.000 0.939 33 K CA -0.645 55.641 56.287 -0.001 0.000 0.809 33 K CB 1.788 34.287 32.500 -0.001 0.000 1.121 33 K HN 0.427 nan 8.250 nan 0.000 0.425 34 T N 2.034 116.587 114.554 -0.002 0.000 2.751 34 T HA 0.009 4.359 4.350 0.000 0.000 0.290 34 T C 0.996 175.695 174.700 -0.002 0.000 0.919 34 T CA 0.555 62.654 62.100 -0.002 0.000 1.136 34 T CB 0.135 69.001 68.868 -0.003 0.000 0.875 34 T HN 0.470 nan 8.240 nan 0.000 0.532 35 T N 3.420 117.974 114.554 -0.001 0.000 3.235 35 T HA 0.478 4.828 4.350 0.000 0.000 0.251 35 T C 0.576 175.275 174.700 -0.001 0.000 1.060 35 T CA 0.336 62.435 62.100 -0.001 0.000 0.949 35 T CB -0.672 68.196 68.868 -0.000 0.000 1.020 35 T HN 0.929 nan 8.240 nan 0.000 0.564 36 G N 0.688 109.487 108.800 -0.002 0.000 2.352 36 G HA2 0.334 4.294 3.960 0.000 0.000 0.303 36 G HA3 0.334 4.294 3.960 0.000 0.000 0.303 36 G C -1.802 173.096 174.900 -0.003 0.000 1.593 36 G CA -0.945 44.154 45.100 -0.002 0.000 0.963 36 G HN 0.273 nan 8.290 nan 0.000 0.685 37 I N 1.760 122.328 120.570 -0.003 0.000 2.560 37 I HA 0.381 4.551 4.170 0.000 0.000 0.283 37 I C 0.200 176.314 176.117 -0.005 0.000 1.115 37 I CA -0.730 60.567 61.300 -0.005 0.000 1.066 37 I CB 1.905 39.902 38.000 -0.006 0.000 1.221 37 I HN 0.730 nan 8.210 nan 0.000 0.450 38 S N 4.824 120.521 115.700 -0.006 0.000 2.549 38 S HA 0.643 5.113 4.470 0.000 0.000 0.297 38 S C -0.503 174.090 174.600 -0.010 0.000 1.115 38 S CA -0.735 57.461 58.200 -0.006 0.000 1.059 38 S CB 2.486 65.685 63.200 -0.003 0.000 1.046 38 S HN 0.477 nan 8.310 nan 0.000 0.506 39 K N 1.173 121.566 120.400 -0.011 0.000 2.185 39 K HA 0.551 4.871 4.320 0.000 0.000 0.271 39 K C 0.050 176.637 176.600 -0.021 0.000 1.013 39 K CA -0.302 55.975 56.287 -0.017 0.000 0.943 39 K CB 0.503 32.993 32.500 -0.015 0.000 0.998 39 K HN 0.922 nan 8.250 nan 0.000 0.468 40 R N 0.699 121.177 120.500 -0.036 0.000 2.741 40 R HA 0.512 4.852 4.340 0.000 0.000 0.274 40 R C -1.259 174.982 176.300 -0.098 0.000 1.029 40 R CA -1.240 54.831 56.100 -0.049 0.000 0.880 40 R CB 0.787 31.066 30.300 -0.036 0.000 1.264 40 R HN 0.584 nan 8.270 nan 0.000 0.465 41 R N 0.669 121.072 120.500 -0.162 0.000 2.740 41 R HA 0.423 4.763 4.340 0.000 0.000 0.282 41 R C -1.023 175.007 176.300 -0.451 0.000 0.969 41 R CA -1.132 54.776 56.100 -0.320 0.000 0.918 41 R CB 1.994 32.032 30.300 -0.437 0.000 1.175 41 R HN 0.555 nan 8.270 nan 0.000 0.464 42 Q N 1.968 121.515 119.800 -0.421 0.000 2.333 42 Q HA 0.310 4.650 4.340 0.000 0.000 0.268 42 Q C -1.300 174.470 176.000 -0.384 0.000 1.007 42 Q CA -0.654 54.963 55.803 -0.310 0.000 0.810 42 Q CB 1.759 30.415 28.738 -0.136 0.000 1.264 42 Q HN 0.498 nan 8.270 nan 0.000 0.452 43 Y N 2.197 122.494 120.300 -0.006 0.000 2.335 43 Y HA 0.391 4.941 4.550 0.000 0.000 0.323 43 Y C -1.709 174.186 175.900 -0.009 0.000 1.224 43 Y CA -2.286 55.809 58.100 -0.008 0.000 1.241 43 Y CB 0.244 38.700 38.460 -0.006 0.000 1.235 43 Y HN 0.463 nan 8.280 nan 0.000 0.492 44 P HA 0.055 nan 4.420 nan 0.000 0.278 44 P C -0.859 176.486 177.300 0.076 0.000 1.238 44 P CA -0.566 62.576 63.100 0.070 0.000 0.794 44 P CB 0.749 32.468 31.700 0.032 0.000 0.955 45 N N 1.809 120.541 118.700 0.053 0.000 2.736 45 N HA 0.018 4.758 4.740 0.000 0.000 0.307 45 N C -0.325 175.203 175.510 0.030 0.000 1.212 45 N CA -0.433 52.642 53.050 0.043 0.000 1.158 45 N CB -0.455 38.054 38.487 0.036 0.000 1.460 45 N HN 0.236 nan 8.380 nan 0.000 0.514 46 L N 2.151 123.391 121.223 0.028 0.000 2.416 46 L HA 0.166 4.506 4.340 0.000 0.000 0.272 46 L C 0.148 177.025 176.870 0.012 0.000 1.161 46 L CA 0.726 55.576 54.840 0.016 0.000 0.845 46 L CB 1.225 43.292 42.059 0.013 0.000 1.119 46 L HN 0.438 nan 8.230 nan 0.000 0.464 47 Q N 2.003 121.810 119.800 0.012 0.000 2.421 47 Q HA 0.426 4.766 4.340 0.000 0.000 0.280 47 Q C -1.013 174.997 176.000 0.018 0.000 1.085 47 Q CA -1.096 54.715 55.803 0.013 0.000 0.807 47 Q CB 2.287 31.032 28.738 0.012 0.000 1.405 47 Q HN 0.219 nan 8.270 nan 0.000 0.419 48 K N 0.385 120.796 120.400 0.019 0.000 2.201 48 K HA 0.569 4.889 4.320 0.000 0.000 0.278 48 K C -1.114 175.503 176.600 0.029 0.000 1.027 48 K CA -0.300 56.003 56.287 0.027 0.000 0.909 48 K CB 1.146 33.658 32.500 0.019 0.000 1.062 48 K HN 0.282 nan 8.250 nan 0.000 0.465 49 V N 5.299 125.239 119.914 0.044 0.000 2.419 49 V HA 0.411 4.531 4.120 0.000 0.000 0.287 49 V C -0.501 175.617 176.094 0.041 0.000 1.017 49 V CA -0.845 61.477 62.300 0.036 0.000 0.844 49 V CB 1.414 33.237 31.823 0.000 0.000 1.011 49 V HN 0.681 nan 8.190 nan 0.000 0.429 50 R N 2.901 123.424 120.500 0.039 0.000 2.428 50 R HA 0.849 5.189 4.340 0.000 0.000 0.294 50 R C -1.006 175.334 176.300 0.066 0.000 1.000 50 R CA -0.628 55.482 56.100 0.016 0.000 0.960 50 R CB 2.378 32.686 30.300 0.013 0.000 1.076 50 R HN 0.439 nan 8.270 nan 0.000 0.475 51 V N 2.574 122.506 119.914 0.031 0.000 3.012 51 V HA 0.255 4.375 4.120 0.000 0.000 0.307 51 V C 0.452 176.561 176.094 0.026 0.000 1.166 51 V CA -0.701 61.657 62.300 0.097 0.000 0.974 51 V CB 2.189 34.128 31.823 0.193 0.000 1.040 51 V HN 0.762 nan 8.190 nan 0.000 0.428 52 R N 2.259 122.781 120.500 0.036 0.000 2.070 52 R HA 0.049 4.389 4.340 0.000 0.000 0.227 52 R C 0.784 177.084 176.300 0.001 0.000 1.147 52 R CA 1.759 57.864 56.100 0.009 0.000 0.924 52 R CB -0.281 30.024 30.300 0.008 0.000 0.827 52 R HN 1.024 nan 8.270 nan 0.000 0.431 53 V N 1.324 121.249 119.914 0.018 0.000 4.254 53 V HA -0.248 3.872 4.120 0.000 0.000 0.486 53 V C 0.247 176.343 176.094 0.003 0.000 0.683 53 V CA 0.995 63.306 62.300 0.018 0.000 1.904 53 V CB -1.138 30.704 31.823 0.031 0.000 2.271 53 V HN 0.924 nan 8.190 nan 0.000 0.503 54 A N 3.807 126.630 122.820 0.006 0.000 6.086 54 A HA 0.028 4.348 4.320 0.000 0.000 0.252 54 A C 1.895 179.477 177.584 -0.004 0.000 2.197 54 A CA 1.705 53.743 52.037 0.002 0.000 0.706 54 A CB -2.010 16.991 19.000 0.002 0.000 1.023 54 A HN 2.654 nan 8.150 nan 0.000 0.358 55 G N -1.342 107.455 108.800 -0.005 0.000 2.739 55 G HA2 0.069 4.029 3.960 0.000 0.000 0.216 55 G HA3 0.069 4.029 3.960 0.000 0.000 0.216 55 G C 0.674 175.567 174.900 -0.012 0.000 1.298 55 G CA 1.791 46.887 45.100 -0.007 0.000 0.804 55 G HN 1.091 nan 8.290 nan 0.000 0.623 56 Q N 0.307 120.097 119.800 -0.017 0.000 2.317 56 Q HA 0.335 4.675 4.340 0.000 0.000 0.229 56 Q C -0.160 175.821 176.000 -0.033 0.000 0.984 56 Q CA -0.403 55.385 55.803 -0.024 0.000 0.911 56 Q CB 0.970 29.691 28.738 -0.029 0.000 1.217 56 Q HN 0.543 nan 8.270 nan 0.000 0.501 57 E N 2.340 122.518 120.200 -0.036 0.000 2.081 57 E HA 0.278 4.628 4.350 0.000 0.000 0.276 57 E C -0.773 175.782 176.600 -0.076 0.000 0.950 57 E CA -0.402 55.971 56.400 -0.044 0.000 0.776 57 E CB 0.219 29.903 29.700 -0.026 0.000 1.094 57 E HN 0.615 nan 8.360 nan 0.000 0.402 58 I N 1.171 121.666 120.570 -0.126 0.000 2.676 58 I HA 0.547 4.717 4.170 0.000 0.000 0.309 58 I C -0.122 175.836 176.117 -0.265 0.000 0.990 58 I CA -0.703 60.473 61.300 -0.207 0.000 1.168 58 I CB 2.104 39.925 38.000 -0.299 0.000 1.343 58 I HN 0.258 nan 8.210 nan 0.000 0.482 59 T N 4.118 118.512 114.554 -0.266 0.000 2.812 59 T HA 0.603 4.953 4.350 0.000 0.000 0.282 59 T C -1.080 173.501 174.700 -0.198 0.000 0.990 59 T CA -0.282 61.699 62.100 -0.199 0.000 0.960 59 T CB 0.498 69.320 68.868 -0.077 0.000 0.948 59 T HN 0.406 nan 8.240 nan 0.000 0.438 60 F N 2.896 122.835 119.950 -0.019 0.000 2.432 60 F HA 0.639 5.166 4.527 0.000 0.000 0.329 60 F C 0.764 176.546 175.800 -0.031 0.000 1.076 60 F CA -1.340 56.643 58.000 -0.028 0.000 1.018 60 F CB 1.538 40.511 39.000 -0.046 0.000 1.201 60 F HN 0.420 nan 8.300 nan 0.000 0.489 61 R N 2.160 122.787 120.500 0.211 0.000 2.409 61 R HA 0.732 5.072 4.340 0.000 0.000 0.313 61 R C -1.965 174.361 176.300 0.043 0.000 0.953 61 R CA -0.417 55.737 56.100 0.090 0.000 0.849 61 R CB 1.549 31.887 30.300 0.062 0.000 1.171 61 R HN 0.636 nan 8.270 nan 0.000 0.458 62 V N 2.864 122.788 119.914 0.017 0.000 3.178 62 V HA 0.678 4.798 4.120 0.000 0.000 0.302 62 V C -0.888 175.203 176.094 -0.005 0.000 1.262 62 V CA -0.545 61.744 62.300 -0.018 0.000 1.030 62 V CB 2.136 33.926 31.823 -0.054 0.000 1.074 62 V HN 0.978 nan 8.190 nan 0.000 0.438 63 A N 3.045 125.860 122.820 -0.008 0.000 2.547 63 A HA 0.550 4.870 4.320 0.000 0.000 0.233 63 A C 1.540 179.145 177.584 0.036 0.000 1.067 63 A CA 0.694 52.741 52.037 0.016 0.000 0.763 63 A CB 0.287 19.294 19.000 0.012 0.000 1.007 63 A HN 2.185 nan 8.150 nan 0.000 0.506 64 A N 1.334 124.175 122.820 0.034 0.000 2.067 64 A HA -0.000 4.320 4.320 0.000 0.000 0.219 64 A C 2.371 179.977 177.584 0.036 0.000 1.158 64 A CA 2.042 54.096 52.037 0.027 0.000 0.661 64 A CB -0.867 18.148 19.000 0.025 0.000 0.801 64 A HN 1.657 nan 8.150 nan 0.000 0.452 65 S N -0.673 115.069 115.700 0.071 0.000 2.371 65 S HA -0.159 4.311 4.470 0.000 0.000 0.224 65 S C 1.493 176.123 174.600 0.049 0.000 1.029 65 S CA 1.352 59.601 58.200 0.082 0.000 0.978 65 S CB -0.695 62.600 63.200 0.160 0.000 0.833 65 S HN 0.612 nan 8.310 nan 0.000 0.466 66 H N 0.495 119.539 119.070 -0.044 0.000 2.555 66 H HA 0.469 5.025 4.556 -0.000 0.000 0.283 66 H C 1.329 176.602 175.328 -0.092 0.000 1.037 66 H CA -0.198 55.812 56.048 -0.065 0.000 1.169 66 H CB -0.430 29.285 29.762 -0.078 0.000 1.375 66 H HN 0.363 nan 8.280 nan 0.000 0.582 67 I N 1.580 122.136 120.570 -0.023 0.000 2.099 67 I HA -0.196 3.974 4.170 0.000 0.000 0.239 67 I C -0.284 175.749 176.117 -0.140 0.000 1.066 67 I CA 1.023 62.268 61.300 -0.091 0.000 1.324 67 I CB -0.592 37.372 38.000 -0.060 0.000 1.037 67 I HN 0.300 nan 8.210 nan 0.000 0.401 68 P HA -0.260 nan 4.420 nan 0.000 0.214 68 P C 1.404 178.691 177.300 -0.022 0.000 1.163 68 P CA 1.774 64.876 63.100 0.002 0.000 0.889 68 P CB -0.163 31.543 31.700 0.009 0.000 0.790 69 K N 0.389 120.745 120.400 -0.073 0.000 2.304 69 K HA -0.158 4.162 4.320 0.000 0.000 0.204 69 K C 1.952 178.512 176.600 -0.066 0.000 1.044 69 K CA 1.540 57.786 56.287 -0.068 0.000 0.932 69 K CB -1.273 31.174 32.500 -0.087 0.000 0.735 69 K HN 0.199 nan 8.250 nan 0.000 0.468 70 V N -2.061 117.781 119.914 -0.119 0.000 2.649 70 V HA -0.095 4.025 4.120 0.000 0.000 0.248 70 V C 1.792 177.919 176.094 0.055 0.000 1.054 70 V CA 0.999 63.224 62.300 -0.125 0.000 1.073 70 V CB -0.664 31.041 31.823 -0.197 0.000 0.699 70 V HN 0.338 nan 8.190 nan 0.000 0.463 71 Y N 0.745 121.082 120.300 0.061 0.000 2.220 71 Y HA -0.055 4.495 4.550 -0.000 0.000 0.291 71 Y C 2.867 178.793 175.900 0.042 0.000 1.129 71 Y CA 1.359 59.495 58.100 0.060 0.000 1.161 71 Y CB 0.045 38.529 38.460 0.041 0.000 0.997 71 Y HN 0.286 nan 8.280 nan 0.000 0.522 72 E N 0.717 121.029 120.200 0.186 0.000 2.338 72 E HA -0.183 4.167 4.350 0.000 0.000 0.197 72 E C 1.854 178.506 176.600 0.087 0.000 1.007 72 E CA 0.491 56.952 56.400 0.102 0.000 0.849 72 E CB -0.092 29.643 29.700 0.058 0.000 0.774 72 E HN 0.406 nan 8.360 nan 0.000 0.506 73 L N 0.956 122.237 121.223 0.098 0.000 2.554 73 L HA 0.008 4.348 4.340 0.000 0.000 0.226 73 L C 1.669 178.620 176.870 0.136 0.000 1.137 73 L CA 0.459 55.351 54.840 0.087 0.000 0.863 73 L CB 0.102 42.186 42.059 0.042 0.000 0.985 73 L HN 0.028 nan 8.230 nan 0.000 0.451 74 V N -1.189 118.823 119.914 0.164 0.000 2.949 74 V HA -0.029 4.091 4.120 0.000 0.000 0.245 74 V C 2.201 178.353 176.094 0.096 0.000 1.086 74 V CA 0.418 62.810 62.300 0.153 0.000 1.097 74 V CB 0.212 32.151 31.823 0.193 0.000 0.762 74 V HN 0.198 nan 8.190 nan 0.000 0.470 75 E N 1.247 121.497 120.200 0.083 0.000 2.012 75 E HA -0.175 4.175 4.350 0.000 0.000 0.197 75 E C 2.369 178.997 176.600 0.046 0.000 1.007 75 E CA 1.528 57.959 56.400 0.051 0.000 0.816 75 E CB -0.325 29.401 29.700 0.042 0.000 0.762 75 E HN 0.428 nan 8.360 nan 0.000 0.451 76 R N -0.002 120.527 120.500 0.049 0.000 2.185 76 R HA -0.165 4.175 4.340 0.000 0.000 0.247 76 R C 2.192 178.518 176.300 0.044 0.000 1.159 76 R CA 1.076 57.200 56.100 0.041 0.000 0.988 76 R CB -0.430 29.894 30.300 0.039 0.000 0.871 76 R HN 0.160 nan 8.270 nan 0.000 0.458 77 A N 1.413 124.267 122.820 0.057 0.000 1.969 77 A HA -0.147 4.173 4.320 0.000 0.000 0.218 77 A C 1.742 179.350 177.584 0.040 0.000 1.169 77 A CA 1.094 53.165 52.037 0.056 0.000 0.635 77 A CB -0.224 18.820 19.000 0.073 0.000 0.810 77 A HN 0.178 nan 8.150 nan 0.000 0.445 78 K N -0.552 119.869 120.400 0.036 0.000 2.589 78 K HA -0.093 4.227 4.320 0.000 0.000 0.195 78 K C 1.329 177.942 176.600 0.021 0.000 1.040 78 K CA 0.647 56.950 56.287 0.026 0.000 0.950 78 K CB -0.252 32.262 32.500 0.022 0.000 0.781 78 K HN 0.486 nan 8.250 nan 0.000 0.486 79 G N 0.118 108.932 108.800 0.023 0.000 3.233 79 G HA2 0.163 4.123 3.960 0.000 0.000 0.234 79 G HA3 0.163 4.123 3.960 0.000 0.000 0.234 79 G C 0.074 174.985 174.900 0.018 0.000 1.137 79 G CA -0.282 44.829 45.100 0.019 0.000 0.763 79 G HN 0.010 nan 8.290 nan 0.000 0.549 80 L N 0.250 121.486 121.223 0.021 0.000 2.330 80 L HA 0.511 4.851 4.340 0.000 0.000 0.271 80 L C 0.040 176.920 176.870 0.017 0.000 1.013 80 L CA -1.130 53.722 54.840 0.020 0.000 0.816 80 L CB 2.221 44.295 42.059 0.025 0.000 1.287 80 L HN -0.044 nan 8.230 nan 0.000 0.435 81 R N 3.046 123.554 120.500 0.014 0.000 2.608 81 R HA 0.158 4.498 4.340 0.000 0.000 0.277 81 R C 0.090 176.397 176.300 0.011 0.000 1.341 81 R CA -0.478 55.629 56.100 0.011 0.000 1.199 81 R CB 0.351 30.657 30.300 0.009 0.000 1.156 81 R HN 0.467 nan 8.270 nan 0.000 0.558 82 L N 2.087 123.316 121.223 0.011 0.000 2.051 82 L HA -0.115 4.225 4.340 0.000 0.000 0.202 82 L C 2.053 178.926 176.870 0.006 0.000 1.097 82 L CA 1.707 56.553 54.840 0.009 0.000 0.762 82 L CB -1.353 40.712 42.059 0.009 0.000 0.913 82 L HN 0.726 nan 8.230 nan 0.000 0.447 83 E N -0.510 119.692 120.200 0.004 0.000 4.378 83 E HA -0.319 4.031 4.350 0.000 0.000 0.197 83 E C 1.154 177.755 176.600 0.000 0.000 1.332 83 E CA 1.323 57.724 56.400 0.002 0.000 2.223 83 E CB -2.252 27.449 29.700 0.003 0.000 1.908 83 E HN 0.383 nan 8.360 nan 0.000 0.292 84 G N 2.548 111.349 108.800 0.001 0.000 2.138 84 G HA2 0.207 4.167 3.960 0.000 0.000 0.256 84 G HA3 0.207 4.167 3.960 0.000 0.000 0.256 84 G C 0.163 175.062 174.900 -0.002 0.000 1.141 84 G CA 0.382 45.482 45.100 -0.000 0.000 0.967 84 G HN 0.432 nan 8.290 nan 0.000 0.435 85 L N 3.846 125.066 121.223 -0.004 0.000 2.617 85 L HA 0.336 4.676 4.340 0.000 0.000 0.282 85 L C 0.290 177.155 176.870 -0.008 0.000 1.174 85 L CA -0.047 54.789 54.840 -0.007 0.000 1.016 85 L CB -0.224 41.831 42.059 -0.006 0.000 1.337 85 L HN 0.535 nan 8.230 nan 0.000 0.460 86 S N 3.662 119.356 115.700 -0.010 0.000 2.536 86 S HA 0.353 4.823 4.470 0.000 0.000 0.246 86 S C -1.879 172.710 174.600 -0.019 0.000 1.077 86 S CA -0.905 57.288 58.200 -0.012 0.000 1.091 86 S CB 1.521 64.717 63.200 -0.007 0.000 1.148 86 S HN 0.413 nan 8.310 nan 0.000 0.447 87 P HA -0.209 nan 4.420 nan 0.000 0.216 87 P C 1.291 178.564 177.300 -0.045 0.000 1.150 87 P CA 1.109 64.183 63.100 -0.043 0.000 0.837 87 P CB 0.259 31.932 31.700 -0.045 0.000 0.786 88 K N 0.862 121.246 120.400 -0.027 0.000 1.965 88 K HA -0.182 4.138 4.320 0.000 0.000 0.220 88 K C 2.170 178.767 176.600 -0.006 0.000 1.046 88 K CA 1.879 58.157 56.287 -0.016 0.000 0.974 88 K CB -0.487 32.009 32.500 -0.006 0.000 0.738 88 K HN 0.009 nan 8.250 nan 0.000 0.444 89 E N 0.700 120.900 120.200 -0.000 0.000 2.136 89 E HA -0.264 4.086 4.350 0.000 0.000 0.202 89 E C 2.154 178.761 176.600 0.013 0.000 1.019 89 E CA 1.846 58.251 56.400 0.008 0.000 0.819 89 E CB -0.422 29.282 29.700 0.006 0.000 0.739 89 E HN 0.432 nan 8.360 nan 0.000 0.458 90 I N 1.023 121.594 120.570 0.001 0.000 2.194 90 I HA -0.324 3.846 4.170 0.000 0.000 0.246 90 I C 2.671 178.802 176.117 0.024 0.000 1.093 90 I CA 1.342 62.644 61.300 0.005 0.000 1.355 90 I CB -0.280 37.709 38.000 -0.019 0.000 1.046 90 I HN 0.113 nan 8.210 nan 0.000 0.413 91 K N 1.282 121.688 120.400 0.010 0.000 1.973 91 K HA -0.209 4.111 4.320 0.000 0.000 0.212 91 K C 2.149 178.826 176.600 0.128 0.000 1.047 91 K CA 1.565 57.893 56.287 0.069 0.000 0.937 91 K CB -0.019 32.499 32.500 0.030 0.000 0.721 91 K HN 0.158 nan 8.250 nan 0.000 0.440 92 K N 0.563 121.012 120.400 0.082 0.000 2.089 92 K HA -0.185 4.135 4.320 0.000 0.000 0.210 92 K C 1.774 178.415 176.600 0.067 0.000 1.048 92 K CA 1.347 57.676 56.287 0.070 0.000 0.926 92 K CB -0.160 32.366 32.500 0.043 0.000 0.714 92 K HN 0.196 nan 8.250 nan 0.000 0.448 93 E N 0.731 120.966 120.200 0.058 0.000 2.455 93 E HA -0.098 4.252 4.350 0.000 0.000 0.202 93 E C 0.143 176.785 176.600 0.070 0.000 1.045 93 E CA 0.655 57.086 56.400 0.052 0.000 0.872 93 E CB -0.230 29.494 29.700 0.040 0.000 0.792 93 E HN 0.269 nan 8.360 nan 0.000 0.542 94 L N 1.039 122.325 121.223 0.106 0.000 2.270 94 L HA 0.067 4.407 4.340 0.000 0.000 0.286 94 L C 1.090 178.005 176.870 0.075 0.000 1.059 94 L CA -0.182 54.731 54.840 0.122 0.000 0.839 94 L CB 0.896 43.100 42.059 0.243 0.000 1.221 94 L HN -0.048 nan 8.230 nan 0.000 0.431 95 L N 2.445 123.697 121.223 0.049 0.000 3.965 95 L HA -0.444 3.896 4.340 0.000 0.000 0.374 95 L C 0.438 177.322 176.870 0.023 0.000 3.373 95 L CA 2.740 57.595 54.840 0.026 0.000 1.779 95 L CB -0.972 41.092 42.059 0.010 0.000 2.704 95 L HN 0.802 nan 8.230 nan 0.000 0.686 96 K N 0.000 120.415 120.400 0.026 0.000 2.780 96 K HA 0.000 4.320 4.320 0.000 0.000 0.191 96 K CA 0.000 nan 56.287 nan 0.000 0.838 96 K CB 0.000 nan 32.500 nan 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543