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 1j7b_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFKVTLINE AEGTKHEIEV PDDEYILDAA EEQGYDLPFS CRAGACSTCA DATA SEQUENCE GKLVSGTVDQ SDQSFLDDDQ IEAGYVLTCV AYPTSDVVIQ THKKEDLY 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 0.000 177.281 177.584 -0.505 0.000 1.274 1 A CA 0.000 51.811 52.037 -0.377 0.000 0.836 1 A CB 0.000 18.666 19.000 -0.557 0.000 0.831 2 T N 1.183 115.382 114.554 -0.592 0.000 2.881 2 T HA 0.652 5.002 4.350 -0.000 0.000 0.291 2 T C -1.204 173.177 174.700 -0.531 0.000 0.990 2 T CA 0.009 61.846 62.100 -0.439 0.000 0.976 2 T CB 0.303 69.056 68.868 -0.192 0.000 0.970 2 T HN 0.402 nan 8.240 nan 0.000 0.438 3 F N 1.922 121.888 119.950 0.026 0.000 2.425 3 F HA 0.546 5.073 4.527 0.000 0.000 0.331 3 F C 0.720 176.537 175.800 0.029 0.000 1.085 3 F CA -1.301 56.715 58.000 0.027 0.000 1.028 3 F CB 1.258 40.278 39.000 0.033 0.000 1.177 3 F HN 0.300 nan 8.300 nan 0.000 0.487 4 K N 1.665 122.205 120.400 0.234 0.000 2.249 4 K HA 0.592 4.912 4.320 -0.000 0.000 0.280 4 K C -1.503 175.173 176.600 0.127 0.000 1.033 4 K CA -0.278 56.092 56.287 0.137 0.000 0.946 4 K CB 0.839 33.398 32.500 0.099 0.000 1.005 4 K HN 0.528 nan 8.250 nan 0.000 0.469 5 V N 3.772 123.742 119.914 0.092 0.000 2.443 5 V HA 0.201 4.321 4.120 -0.000 0.000 0.293 5 V C -0.681 175.431 176.094 0.031 0.000 1.021 5 V CA -0.829 61.509 62.300 0.064 0.000 0.848 5 V CB 1.866 33.734 31.823 0.074 0.000 0.998 5 V HN 0.856 nan 8.190 nan 0.000 0.424 6 T N 6.874 121.435 114.554 0.011 0.000 2.744 6 T HA 0.615 4.965 4.350 -0.000 0.000 0.291 6 T C -0.231 174.450 174.700 -0.031 0.000 0.957 6 T CA -0.205 61.888 62.100 -0.013 0.000 1.002 6 T CB 0.544 69.403 68.868 -0.014 0.000 0.919 6 T HN 0.357 nan 8.240 nan 0.000 0.468 7 L N 4.566 125.755 121.223 -0.057 0.000 2.282 7 L HA 0.616 4.956 4.340 -0.000 0.000 0.288 7 L C -0.360 176.443 176.870 -0.111 0.000 1.033 7 L CA -0.742 54.061 54.840 -0.061 0.000 0.807 7 L CB 0.993 43.022 42.059 -0.050 0.000 1.209 7 L HN 0.510 nan 8.230 nan 0.000 0.423 8 I N 3.314 123.840 120.570 -0.073 0.000 2.418 8 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 8 I C -0.358 175.725 176.117 -0.056 0.000 1.008 8 I CA -0.310 60.933 61.300 -0.095 0.000 1.104 8 I CB 1.864 39.822 38.000 -0.071 0.000 1.264 8 I HN 0.518 nan 8.210 nan 0.000 0.438 9 N N 5.912 124.554 118.700 -0.097 0.000 2.609 9 N HA 0.191 4.931 4.740 -0.000 0.000 0.234 9 N C 0.699 176.149 175.510 -0.100 0.000 1.001 9 N CA -0.096 52.903 53.050 -0.085 0.000 0.926 9 N CB 1.023 39.425 38.487 -0.141 0.000 1.130 9 N HN 0.582 nan 8.380 nan 0.000 0.510 10 E N 2.003 122.162 120.200 -0.068 0.000 2.058 10 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 10 E C 1.362 177.922 176.600 -0.067 0.000 0.997 10 E CA 1.559 57.923 56.400 -0.059 0.000 0.801 10 E CB 0.084 29.761 29.700 -0.037 0.000 0.746 10 E HN 0.711 nan 8.360 nan 0.000 0.450 11 A N 0.968 123.739 122.820 -0.081 0.000 2.019 11 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 11 A C 1.751 179.286 177.584 -0.082 0.000 1.164 11 A CA 1.368 53.359 52.037 -0.077 0.000 0.644 11 A CB -0.184 18.765 19.000 -0.086 0.000 0.805 11 A HN 0.152 nan 8.150 nan 0.000 0.449 12 E N -1.956 118.181 120.200 -0.105 0.000 2.460 12 E HA 0.288 4.638 4.350 -0.000 0.000 0.200 12 E C 0.911 177.469 176.600 -0.071 0.000 1.011 12 E CA 0.253 56.602 56.400 -0.085 0.000 0.912 12 E CB 0.183 29.826 29.700 -0.096 0.000 0.953 12 E HN 0.657 nan 8.360 nan 0.000 0.494 13 G N 2.618 111.370 108.800 -0.080 0.000 2.273 13 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.280 13 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.280 13 G C 0.250 175.094 174.900 -0.094 0.000 1.047 13 G CA 0.726 45.783 45.100 -0.073 0.000 0.869 13 G HN 0.312 nan 8.290 nan 0.000 0.502 14 T N -2.876 111.590 114.554 -0.146 0.000 2.918 14 T HA 0.762 5.112 4.350 -0.000 0.000 0.286 14 T C -0.473 174.019 174.700 -0.346 0.000 1.026 14 T CA -0.599 61.357 62.100 -0.240 0.000 1.031 14 T CB 2.937 71.634 68.868 -0.285 0.000 1.046 14 T HN 0.501 nan 8.240 nan 0.000 0.479 15 K N 1.857 122.006 120.400 -0.417 0.000 2.601 15 K HA 0.303 4.623 4.320 -0.000 0.000 0.249 15 K C -1.724 174.674 176.600 -0.337 0.000 0.966 15 K CA -0.551 55.538 56.287 -0.331 0.000 0.827 15 K CB 1.127 33.540 32.500 -0.144 0.000 1.178 15 K HN 0.994 nan 8.250 nan 0.000 0.437 16 H N 1.286 120.257 119.070 -0.164 0.000 2.572 16 H HA 0.233 4.789 4.556 0.000 0.000 0.359 16 H C -0.989 174.209 175.328 -0.217 0.000 1.134 16 H CA -0.899 54.985 56.048 -0.272 0.000 1.187 16 H CB 2.490 31.808 29.762 -0.740 0.000 1.597 16 H HN 0.539 nan 8.280 nan 0.000 0.524 17 E N 4.402 124.615 120.200 0.022 0.000 2.183 17 E HA 0.439 4.789 4.350 -0.000 0.000 0.271 17 E C -1.034 175.595 176.600 0.049 0.000 0.919 17 E CA -0.746 55.667 56.400 0.022 0.000 0.781 17 E CB 1.271 30.995 29.700 0.041 0.000 1.140 17 E HN 0.610 nan 8.360 nan 0.000 0.402 18 I N -0.127 120.476 120.570 0.054 0.000 3.042 18 I HA 0.561 4.730 4.170 -0.000 0.000 0.310 18 I C -0.891 175.278 176.117 0.087 0.000 1.117 18 I CA -1.008 60.349 61.300 0.096 0.000 1.003 18 I CB 2.312 40.385 38.000 0.121 0.000 1.228 18 I HN 0.285 nan 8.210 nan 0.000 0.443 19 E N 3.256 123.507 120.200 0.085 0.000 2.158 19 E HA 0.551 4.901 4.350 -0.000 0.000 0.271 19 E C -1.220 175.425 176.600 0.076 0.000 0.911 19 E CA -0.666 55.776 56.400 0.071 0.000 0.767 19 E CB 2.803 32.528 29.700 0.042 0.000 1.120 19 E HN 0.483 nan 8.360 nan 0.000 0.405 20 V N 4.321 124.294 119.914 0.098 0.000 2.487 20 V HA 0.329 4.449 4.120 -0.000 0.000 0.298 20 V C -2.347 173.809 176.094 0.103 0.000 1.028 20 V CA -2.244 60.125 62.300 0.116 0.000 0.860 20 V CB 1.955 33.877 31.823 0.164 0.000 0.991 20 V HN 0.459 nan 8.190 nan 0.000 0.427 21 P HA 0.161 nan 4.420 nan 0.000 0.271 21 P C 0.176 177.539 177.300 0.105 0.000 1.216 21 P CA -0.181 62.934 63.100 0.024 0.000 0.776 21 P CB 0.588 32.290 31.700 0.004 0.000 0.881 22 D N 0.982 121.421 120.400 0.066 0.000 2.311 22 D HA -0.210 4.430 4.640 -0.000 0.000 0.212 22 D C 0.394 176.707 176.300 0.023 0.000 0.972 22 D CA 1.329 55.431 54.000 0.170 0.000 0.887 22 D CB -0.709 40.170 40.800 0.133 0.000 0.915 22 D HN 0.361 nan 8.370 nan 0.000 0.497 23 D N -1.021 119.359 120.400 -0.034 0.000 2.538 23 D HA 0.122 4.762 4.640 -0.000 0.000 0.231 23 D C -0.289 176.019 176.300 0.014 0.000 1.229 23 D CA -0.509 53.375 54.000 -0.194 0.000 0.828 23 D CB -0.445 40.242 40.800 -0.190 0.000 1.035 23 D HN 0.408 nan 8.370 nan 0.000 0.495 24 E N 0.149 120.473 120.200 0.207 0.000 2.238 24 E HA 0.266 4.616 4.350 -0.000 0.000 0.267 24 E C -0.907 175.793 176.600 0.167 0.000 0.887 24 E CA -0.804 55.680 56.400 0.139 0.000 0.769 24 E CB 1.291 31.032 29.700 0.069 0.000 1.187 24 E HN -0.132 nan 8.360 nan 0.000 0.416 25 Y N 2.855 123.169 120.300 0.023 0.000 2.480 25 Y HA 0.031 4.581 4.550 -0.000 0.000 0.338 25 Y C 1.559 177.426 175.900 -0.056 0.000 1.220 25 Y CA 0.012 58.001 58.100 -0.186 0.000 1.430 25 Y CB 0.307 38.620 38.460 -0.245 0.000 1.311 25 Y HN 0.606 nan 8.280 nan 0.000 0.575 26 I N 1.163 121.819 120.570 0.143 0.000 2.208 26 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 26 I C 2.198 178.357 176.117 0.069 0.000 1.097 26 I CA 1.250 62.606 61.300 0.094 0.000 1.363 26 I CB -0.227 37.808 38.000 0.058 0.000 1.051 26 I HN 0.605 nan 8.210 nan 0.000 0.413 27 L N 0.757 122.001 121.223 0.035 0.000 2.046 27 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 27 L C 1.981 178.856 176.870 0.008 0.000 1.077 27 L CA 2.000 56.841 54.840 0.001 0.000 0.747 27 L CB -0.789 41.224 42.059 -0.076 0.000 0.896 27 L HN 0.189 nan 8.230 nan 0.000 0.432 28 D N -0.087 120.334 120.400 0.034 0.000 2.097 28 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 28 D C 2.170 178.491 176.300 0.036 0.000 0.989 28 D CA 1.616 55.629 54.000 0.022 0.000 0.827 28 D CB -0.151 40.677 40.800 0.048 0.000 0.966 28 D HN 0.510 nan 8.370 nan 0.000 0.456 29 A N 1.085 123.942 122.820 0.062 0.000 1.933 29 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 29 A C 2.321 179.961 177.584 0.094 0.000 1.175 29 A CA 2.113 54.193 52.037 0.072 0.000 0.628 29 A CB -0.614 18.438 19.000 0.087 0.000 0.814 29 A HN 0.236 nan 8.150 nan 0.000 0.444 30 A N 0.028 122.913 122.820 0.109 0.000 1.877 30 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 30 A C 1.908 179.586 177.584 0.157 0.000 1.186 30 A CA 1.763 53.906 52.037 0.176 0.000 0.620 30 A CB -0.599 18.495 19.000 0.157 0.000 0.822 30 A HN 0.625 nan 8.150 nan 0.000 0.443 31 E N -0.237 120.013 120.200 0.083 0.000 2.051 31 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 31 E C 1.996 178.602 176.600 0.010 0.000 0.991 31 E CA 1.478 57.904 56.400 0.044 0.000 0.799 31 E CB -0.244 29.463 29.700 0.011 0.000 0.748 31 E HN 0.740 nan 8.360 nan 0.000 0.449 32 E N 0.767 120.976 120.200 0.014 0.000 2.118 32 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 32 E C 1.710 178.301 176.600 -0.016 0.000 0.992 32 E CA 1.037 57.436 56.400 -0.002 0.000 0.804 32 E CB -0.041 29.664 29.700 0.008 0.000 0.741 32 E HN 0.296 nan 8.360 nan 0.000 0.458 33 Q N -0.806 119.001 119.800 0.011 0.000 2.415 33 Q HA 0.095 4.435 4.340 -0.000 0.000 0.206 33 Q C 0.695 176.559 176.000 -0.227 0.000 0.946 33 Q CA 0.381 56.176 55.803 -0.013 0.000 0.951 33 Q CB 0.814 29.623 28.738 0.118 0.000 1.026 33 Q HN 0.403 nan 8.270 nan 0.000 0.510 34 G N 0.160 108.812 108.800 -0.247 0.000 2.141 34 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.231 34 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.231 34 G C -0.633 173.890 174.900 -0.629 0.000 0.984 34 G CA -0.459 44.380 45.100 -0.436 0.000 0.660 34 G HN 0.308 nan 8.290 nan 0.000 0.525 35 Y N 1.582 121.867 120.300 -0.025 0.000 2.345 35 Y HA 0.492 5.042 4.550 0.000 0.000 0.331 35 Y C -0.118 175.806 175.900 0.041 0.000 0.959 35 Y CA -1.532 56.561 58.100 -0.011 0.000 1.204 35 Y CB 1.207 39.665 38.460 -0.004 0.000 1.135 35 Y HN 0.017 nan 8.280 nan 0.000 0.477 36 D N 4.429 124.929 120.400 0.168 0.000 2.308 36 D HA 0.383 5.023 4.640 -0.000 0.000 0.251 36 D C -0.341 176.071 176.300 0.186 0.000 1.127 36 D CA 0.130 54.228 54.000 0.162 0.000 0.876 36 D CB 1.398 42.275 40.800 0.129 0.000 1.176 36 D HN 0.448 nan 8.370 nan 0.000 0.446 37 L N 3.177 124.502 121.223 0.169 0.000 2.341 37 L HA 0.430 4.769 4.340 -0.000 0.000 0.267 37 L C -2.148 174.784 176.870 0.103 0.000 1.009 37 L CA -2.008 52.881 54.840 0.082 0.000 0.819 37 L CB 2.078 44.165 42.059 0.046 0.000 1.323 37 L HN 0.132 nan 8.230 nan 0.000 0.425 38 P HA 0.241 nan 4.420 nan 0.000 0.269 38 P C -1.175 176.172 177.300 0.079 0.000 1.209 38 P CA 0.186 63.243 63.100 -0.071 0.000 0.776 38 P CB 0.482 32.071 31.700 -0.184 0.000 0.876 39 F N -1.611 118.285 119.950 -0.090 0.000 2.807 39 F HA 0.615 5.142 4.527 -0.000 0.000 0.316 39 F C -0.035 175.718 175.800 -0.079 0.000 1.162 39 F CA -0.735 57.211 58.000 -0.091 0.000 0.910 39 F CB 0.567 39.521 39.000 -0.077 0.000 1.314 39 F HN 0.273 nan 8.300 nan 0.000 0.454 40 S N -0.225 115.535 115.700 0.101 0.000 4.640 40 S HA 0.046 4.516 4.470 -0.000 0.000 0.157 40 S C 1.681 176.353 174.600 0.121 0.000 0.963 40 S CA 0.699 58.891 58.200 -0.014 0.000 1.235 40 S CB -0.523 62.627 63.200 -0.084 0.000 1.848 40 S HN 1.347 nan 8.310 nan 0.000 0.751 41 C N 2.852 122.182 119.300 0.050 0.000 2.440 41 C HA 0.416 4.876 4.460 -0.000 0.000 0.278 41 C C 1.625 176.642 174.990 0.045 0.000 1.295 41 C CA 1.182 60.219 59.018 0.032 0.000 1.738 41 C CB -1.666 26.059 27.740 -0.025 0.000 1.987 41 C HN 0.807 nan 8.230 nan 0.000 0.492 42 R N -0.464 120.061 120.500 0.041 0.000 3.953 42 R HA -0.210 4.130 4.340 -0.000 0.000 0.340 42 R C 0.611 176.865 176.300 -0.077 0.000 1.195 42 R CA 0.723 56.797 56.100 -0.043 0.000 0.929 42 R CB -1.911 28.343 30.300 -0.075 0.000 1.402 42 R HN 0.849 nan 8.270 nan 0.000 0.540 43 A N -0.599 122.185 122.820 -0.061 0.000 2.610 43 A HA 0.532 4.852 4.320 -0.000 0.000 0.291 43 A C 1.234 178.775 177.584 -0.072 0.000 1.116 43 A CA 0.736 52.736 52.037 -0.061 0.000 0.963 43 A CB 0.769 19.758 19.000 -0.019 0.000 1.220 43 A HN 0.723 nan 8.150 nan 0.000 0.530 44 G N -1.530 107.209 108.800 -0.103 0.000 2.148 44 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.254 44 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.254 44 G C 0.732 175.633 174.900 0.002 0.000 0.981 44 G CA 0.450 45.508 45.100 -0.070 0.000 0.670 44 G HN 1.779 nan 8.290 nan 0.000 0.528 45 A N -0.965 121.843 122.820 -0.019 0.000 2.631 45 A HA 0.687 5.007 4.320 -0.000 0.000 0.294 45 A C 0.974 178.506 177.584 -0.087 0.000 1.156 45 A CA 1.191 53.255 52.037 0.046 0.000 0.963 45 A CB -0.422 18.610 19.000 0.053 0.000 1.202 45 A HN 2.038 nan 8.150 nan 0.000 0.523 46 C N -2.603 116.470 119.300 -0.379 0.000 3.311 46 C HA 0.819 5.279 4.460 -0.000 0.000 0.366 46 C C 1.115 175.448 174.990 -1.096 0.000 1.694 46 C CA 0.354 58.903 59.018 -0.783 0.000 1.244 46 C CB 1.149 28.671 27.740 -0.363 0.000 2.038 46 C HN 0.657 nan 8.230 nan 0.000 0.436 47 S N -1.186 113.967 115.700 -0.911 0.000 2.603 47 S HA 0.128 4.598 4.470 -0.000 0.000 0.232 47 S C 0.892 175.333 174.600 -0.264 0.000 1.016 47 S CA 0.748 58.604 58.200 -0.574 0.000 0.976 47 S CB -0.485 62.457 63.200 -0.430 0.000 0.921 47 S HN 0.895 nan 8.310 nan 0.000 0.516 48 T N 2.356 116.774 114.554 -0.226 0.000 2.759 48 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 48 T C 1.884 176.524 174.700 -0.099 0.000 1.042 48 T CA 1.716 63.734 62.100 -0.137 0.000 1.140 48 T CB -0.878 67.917 68.868 -0.122 0.000 0.864 48 T HN 0.891 nan 8.240 nan 0.000 0.455 49 C N 1.820 121.069 119.300 -0.084 0.000 2.578 49 C HA 0.777 5.237 4.460 -0.000 0.000 0.285 49 C C 1.277 176.236 174.990 -0.052 0.000 1.297 49 C CA -1.786 57.199 59.018 -0.055 0.000 1.690 49 C CB -2.002 25.720 27.740 -0.031 0.000 1.773 49 C HN 0.452 nan 8.230 nan 0.000 0.594 50 A N 0.993 123.789 122.820 -0.041 0.000 2.540 50 A HA 0.543 4.863 4.320 -0.000 0.000 0.239 50 A C 0.707 178.329 177.584 0.064 0.000 1.061 50 A CA 0.978 53.033 52.037 0.029 0.000 0.758 50 A CB -0.298 18.729 19.000 0.045 0.000 0.991 50 A HN 1.111 nan 8.150 nan 0.000 0.502 51 G N 0.535 109.395 108.800 0.100 0.000 2.658 51 G HA2 0.591 4.551 3.960 -0.000 0.000 0.292 51 G HA3 0.591 4.551 3.960 -0.000 0.000 0.292 51 G C -1.047 173.885 174.900 0.054 0.000 1.320 51 G CA -0.662 44.480 45.100 0.070 0.000 0.933 51 G HN 0.795 nan 8.290 nan 0.000 0.476 52 K N 0.932 121.300 120.400 -0.052 0.000 2.471 52 K HA 0.412 4.732 4.320 -0.000 0.000 0.252 52 K C -0.516 175.986 176.600 -0.163 0.000 0.938 52 K CA -0.779 55.366 56.287 -0.237 0.000 0.796 52 K CB 1.453 33.710 32.500 -0.405 0.000 1.161 52 K HN 0.232 nan 8.250 nan 0.000 0.425 53 L N 4.573 125.698 121.223 -0.163 0.000 2.453 53 L HA 0.045 4.385 4.340 -0.000 0.000 0.272 53 L C 1.082 177.889 176.870 -0.105 0.000 1.182 53 L CA 0.402 55.179 54.840 -0.106 0.000 0.858 53 L CB 1.242 43.247 42.059 -0.090 0.000 1.120 53 L HN 0.660 nan 8.230 nan 0.000 0.474 54 V N 1.502 121.371 119.914 -0.075 0.000 2.806 54 V HA 0.101 4.221 4.120 -0.000 0.000 0.239 54 V C 0.625 176.687 176.094 -0.052 0.000 1.113 54 V CA 0.902 63.163 62.300 -0.064 0.000 1.137 54 V CB 1.047 32.839 31.823 -0.053 0.000 0.865 54 V HN 0.940 nan 8.190 nan 0.000 0.482 55 S N -1.491 114.180 115.700 -0.047 0.000 2.565 55 S HA 0.743 5.213 4.470 -0.000 0.000 0.269 55 S C -0.320 174.253 174.600 -0.046 0.000 1.153 55 S CA -0.082 58.093 58.200 -0.042 0.000 0.835 55 S CB 1.820 65.000 63.200 -0.032 0.000 1.122 55 S HN 1.588 nan 8.310 nan 0.000 0.462 56 G N 0.686 109.456 108.800 -0.050 0.000 2.655 56 G HA2 0.360 4.320 3.960 -0.000 0.000 0.680 56 G HA3 0.360 4.320 3.960 -0.000 0.000 0.680 56 G C -0.430 174.425 174.900 -0.074 0.000 1.302 56 G CA -0.152 44.907 45.100 -0.069 0.000 0.872 56 G HN 2.184 nan 8.290 nan 0.000 0.540 57 T N -2.677 111.815 114.554 -0.104 0.000 2.907 57 T HA 0.951 5.301 4.350 -0.000 0.000 0.292 57 T C 0.125 174.772 174.700 -0.088 0.000 1.043 57 T CA -0.009 62.040 62.100 -0.086 0.000 1.003 57 T CB 1.870 70.686 68.868 -0.086 0.000 1.084 57 T HN 2.314 nan 8.240 nan 0.000 0.483 58 V N -1.513 118.379 119.914 -0.037 0.000 3.130 58 V HA 0.847 4.967 4.120 -0.000 0.000 0.310 58 V C -1.738 174.382 176.094 0.043 0.000 1.158 58 V CA -1.057 61.246 62.300 0.005 0.000 1.029 58 V CB 2.072 33.905 31.823 0.017 0.000 1.057 58 V HN 1.021 nan 8.190 nan 0.000 0.436 59 D N 2.276 122.743 120.400 0.112 0.000 2.453 59 D HA 0.408 5.047 4.640 -0.000 0.000 0.238 59 D C 0.133 176.535 176.300 0.170 0.000 1.088 59 D CA -0.139 53.951 54.000 0.150 0.000 0.854 59 D CB 1.748 42.666 40.800 0.196 0.000 1.076 59 D HN 0.860 nan 8.370 nan 0.000 0.533 60 Q N 1.972 121.831 119.800 0.098 0.000 2.141 60 Q HA 0.147 4.487 4.340 -0.000 0.000 0.248 60 Q C 0.633 176.669 176.000 0.060 0.000 0.834 60 Q CA -0.381 55.453 55.803 0.052 0.000 1.096 60 Q CB 0.269 29.012 28.738 0.007 0.000 1.189 60 Q HN 0.280 nan 8.270 nan 0.000 0.471 61 S N 0.220 115.980 115.700 0.100 0.000 2.441 61 S HA -0.222 4.248 4.470 -0.000 0.000 0.242 61 S C 0.936 175.583 174.600 0.078 0.000 1.018 61 S CA 1.584 59.837 58.200 0.088 0.000 0.988 61 S CB -0.262 63.000 63.200 0.103 0.000 0.778 61 S HN 0.458 nan 8.310 nan 0.000 0.498 62 D N 1.401 121.849 120.400 0.080 0.000 2.340 62 D HA 0.075 4.715 4.640 -0.000 0.000 0.220 62 D C 0.892 177.201 176.300 0.015 0.000 1.039 62 D CA 0.269 54.303 54.000 0.057 0.000 0.866 62 D CB -0.100 40.749 40.800 0.080 0.000 0.913 62 D HN 0.849 nan 8.370 nan 0.000 0.523 63 Q N 0.582 120.386 119.800 0.007 0.000 2.417 63 Q HA 0.261 4.601 4.340 -0.000 0.000 0.241 63 Q C 0.795 176.822 176.000 0.044 0.000 1.008 63 Q CA -0.043 55.767 55.803 0.012 0.000 0.901 63 Q CB 1.078 29.828 28.738 0.020 0.000 1.259 63 Q HN -0.097 nan 8.270 nan 0.000 0.489 64 S N -0.055 115.690 115.700 0.075 0.000 2.684 64 S HA 0.098 4.568 4.470 -0.000 0.000 0.268 64 S C 0.852 175.516 174.600 0.107 0.000 1.075 64 S CA -0.251 57.994 58.200 0.075 0.000 1.184 64 S CB -0.427 62.810 63.200 0.062 0.000 1.129 64 S HN 0.582 nan 8.310 nan 0.000 0.630 65 F N 3.260 123.202 119.950 -0.015 0.000 2.149 65 F HA 0.442 4.969 4.527 0.000 0.000 0.294 65 F C 0.558 176.350 175.800 -0.013 0.000 1.095 65 F CA 0.391 58.382 58.000 -0.015 0.000 1.276 65 F CB -0.138 38.849 39.000 -0.022 0.000 1.023 65 F HN 0.070 nan 8.300 nan 0.000 0.480 66 L N 1.900 123.176 121.223 0.088 0.000 2.456 66 L HA 0.116 4.456 4.340 -0.000 0.000 0.272 66 L C -0.145 176.682 176.870 -0.073 0.000 1.189 66 L CA -0.609 54.224 54.840 -0.011 0.000 0.846 66 L CB 0.046 42.164 42.059 0.099 0.000 1.111 66 L HN 0.233 nan 8.230 nan 0.000 0.475 67 D N -0.017 120.325 120.400 -0.096 0.000 2.432 67 D HA 0.076 4.716 4.640 -0.000 0.000 0.258 67 D C 0.381 176.673 176.300 -0.014 0.000 1.146 67 D CA -0.625 53.334 54.000 -0.067 0.000 1.015 67 D CB 0.673 41.424 40.800 -0.082 0.000 1.107 67 D HN 0.355 nan 8.370 nan 0.000 0.529 68 D N -0.389 120.006 120.400 -0.008 0.000 2.158 68 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 68 D C 1.157 177.472 176.300 0.026 0.000 0.995 68 D CA 1.104 55.111 54.000 0.011 0.000 0.846 68 D CB -0.118 40.686 40.800 0.006 0.000 0.941 68 D HN 0.433 nan 8.370 nan 0.000 0.456 69 D N 0.494 120.907 120.400 0.022 0.000 2.117 69 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 69 D C 2.110 178.457 176.300 0.078 0.000 0.987 69 D CA 0.713 54.737 54.000 0.040 0.000 0.829 69 D CB -0.213 40.605 40.800 0.030 0.000 0.961 69 D HN 0.353 nan 8.370 nan 0.000 0.460 70 Q N 0.063 119.911 119.800 0.079 0.000 2.124 70 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 70 Q C 2.442 178.571 176.000 0.215 0.000 0.977 70 Q CA 0.644 56.537 55.803 0.149 0.000 0.850 70 Q CB 0.073 28.844 28.738 0.055 0.000 0.901 70 Q HN 0.335 nan 8.270 nan 0.000 0.429 71 I N 0.606 121.250 120.570 0.123 0.000 2.202 71 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 71 I C 2.439 178.602 176.117 0.077 0.000 1.091 71 I CA 0.960 62.321 61.300 0.102 0.000 1.368 71 I CB -0.216 37.822 38.000 0.063 0.000 1.058 71 I HN 0.242 nan 8.210 nan 0.000 0.410 72 E N 0.960 121.200 120.200 0.065 0.000 2.097 72 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 72 E C 2.178 178.804 176.600 0.044 0.000 1.000 72 E CA 1.605 58.032 56.400 0.045 0.000 0.804 72 E CB -0.074 29.651 29.700 0.042 0.000 0.740 72 E HN 0.495 nan 8.360 nan 0.000 0.454 73 A N -0.363 122.509 122.820 0.088 0.000 2.172 73 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 73 A C 1.678 179.223 177.584 -0.064 0.000 1.154 73 A CA 1.496 53.576 52.037 0.071 0.000 0.701 73 A CB -0.255 18.879 19.000 0.223 0.000 0.789 73 A HN 0.390 nan 8.150 nan 0.000 0.465 74 G N -3.191 105.578 108.800 -0.052 0.000 2.148 74 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.203 74 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.203 74 G C -0.078 174.688 174.900 -0.223 0.000 0.993 74 G CA 0.004 45.014 45.100 -0.150 0.000 0.661 74 G HN 0.372 nan 8.290 nan 0.000 0.518 75 Y N -0.342 119.966 120.300 0.012 0.000 2.336 75 Y HA 0.541 5.091 4.550 -0.000 0.000 0.331 75 Y C 0.798 176.706 175.900 0.014 0.000 1.211 75 Y CA -0.263 57.846 58.100 0.016 0.000 1.346 75 Y CB 1.599 40.078 38.460 0.031 0.000 1.271 75 Y HN 0.086 nan 8.280 nan 0.000 0.538 76 V N 4.261 124.272 119.914 0.161 0.000 2.888 76 V HA 0.305 4.425 4.120 -0.000 0.000 0.309 76 V C -0.762 175.367 176.094 0.057 0.000 1.114 76 V CA -1.178 61.168 62.300 0.077 0.000 0.940 76 V CB 2.233 34.070 31.823 0.023 0.000 1.021 76 V HN 0.510 nan 8.190 nan 0.000 0.426 77 L N 3.972 125.204 121.223 0.015 0.000 2.270 77 L HA 0.262 4.602 4.340 -0.000 0.000 0.286 77 L C 1.758 178.571 176.870 -0.094 0.000 1.059 77 L CA -0.205 54.613 54.840 -0.035 0.000 0.839 77 L CB 1.335 43.367 42.059 -0.045 0.000 1.221 77 L HN 0.974 nan 8.230 nan 0.000 0.431 78 T N -2.857 111.652 114.554 -0.076 0.000 2.849 78 T HA -0.225 4.125 4.350 -0.000 0.000 0.270 78 T C 1.814 176.414 174.700 -0.167 0.000 1.066 78 T CA 1.279 63.326 62.100 -0.088 0.000 1.130 78 T CB -0.546 68.294 68.868 -0.046 0.000 0.864 78 T HN 0.841 nan 8.240 nan 0.000 0.481 79 C N 1.663 120.834 119.300 -0.213 0.000 2.432 79 C HA 0.289 4.749 4.460 -0.000 0.000 0.282 79 C C 1.975 176.521 174.990 -0.740 0.000 1.388 79 C CA 0.043 58.862 59.018 -0.332 0.000 1.777 79 C CB -1.599 25.994 27.740 -0.244 0.000 1.882 79 C HN 0.593 nan 8.230 nan 0.000 0.520 80 V N -2.043 117.423 119.914 -0.747 0.000 3.078 80 V HA 0.700 4.820 4.120 -0.000 0.000 0.344 80 V C 0.450 176.098 176.094 -0.743 0.000 1.409 80 V CA 0.199 61.755 62.300 -1.240 0.000 1.146 80 V CB -1.072 30.366 31.823 -0.642 0.000 1.126 80 V HN 0.599 nan 8.190 nan 0.000 0.513 81 A N 0.272 122.833 122.820 -0.431 0.000 2.304 81 A HA 0.860 5.180 4.320 -0.000 0.000 0.323 81 A C -1.129 176.427 177.584 -0.047 0.000 1.195 81 A CA -0.454 51.492 52.037 -0.150 0.000 0.826 81 A CB 0.681 19.641 19.000 -0.066 0.000 1.184 81 A HN 0.410 nan 8.150 nan 0.000 0.496 82 Y N 2.793 123.224 120.300 0.218 0.000 2.342 82 Y HA 0.474 5.024 4.550 -0.000 0.000 0.334 82 Y C -2.015 173.937 175.900 0.086 0.000 1.067 82 Y CA -2.503 55.699 58.100 0.170 0.000 1.128 82 Y CB 1.260 39.798 38.460 0.130 0.000 1.200 82 Y HN 0.479 nan 8.280 nan 0.000 0.464 83 P HA 0.144 nan 4.420 nan 0.000 0.278 83 P C 0.227 177.456 177.300 -0.118 0.000 1.238 83 P CA -0.375 62.754 63.100 0.048 0.000 0.794 83 P CB 1.183 32.936 31.700 0.088 0.000 0.955 84 T N -2.535 111.812 114.554 -0.344 0.000 3.084 84 T HA 0.359 4.709 4.350 -0.000 0.000 0.270 84 T C 0.420 174.604 174.700 -0.860 0.000 1.008 84 T CA -0.103 61.739 62.100 -0.428 0.000 0.900 84 T CB -0.438 68.342 68.868 -0.146 0.000 1.084 84 T HN 0.623 nan 8.240 nan 0.000 0.538 85 S N -0.245 114.707 115.700 -1.247 0.000 2.656 85 S HA 0.448 4.918 4.470 -0.000 0.000 0.265 85 S C -2.163 172.048 174.600 -0.649 0.000 1.132 85 S CA -0.968 56.621 58.200 -1.017 0.000 0.819 85 S CB 0.676 63.657 63.200 -0.365 0.000 1.119 85 S HN 0.011 nan 8.310 nan 0.000 0.476 86 D N 0.356 120.679 120.400 -0.128 0.000 2.399 86 D HA 0.568 5.208 4.640 -0.000 0.000 0.241 86 D C -0.379 175.899 176.300 -0.037 0.000 1.133 86 D CA 0.248 54.274 54.000 0.043 0.000 0.890 86 D CB 1.164 42.022 40.800 0.097 0.000 1.201 86 D HN 0.493 nan 8.370 nan 0.000 0.432 87 V N 1.357 121.269 119.914 -0.003 0.000 2.925 87 V HA 0.381 4.501 4.120 -0.000 0.000 0.311 87 V C -0.405 175.684 176.094 -0.010 0.000 1.104 87 V CA -0.829 61.457 62.300 -0.023 0.000 0.954 87 V CB 2.594 34.400 31.823 -0.027 0.000 1.022 87 V HN 0.248 nan 8.190 nan 0.000 0.427 88 V N 5.000 124.900 119.914 -0.023 0.000 2.444 88 V HA 0.622 4.742 4.120 -0.000 0.000 0.294 88 V C -0.547 175.527 176.094 -0.034 0.000 1.022 88 V CA -0.414 61.871 62.300 -0.024 0.000 0.850 88 V CB 1.629 33.436 31.823 -0.027 0.000 0.992 88 V HN 0.717 nan 8.190 nan 0.000 0.426 89 I N 3.588 124.140 120.570 -0.030 0.000 2.686 89 I HA 0.506 4.676 4.170 -0.000 0.000 0.295 89 I C -0.657 175.445 176.117 -0.026 0.000 1.114 89 I CA -0.440 60.840 61.300 -0.033 0.000 1.038 89 I CB 2.504 40.490 38.000 -0.022 0.000 1.238 89 I HN 0.635 nan 8.210 nan 0.000 0.420 90 Q N 5.192 124.975 119.800 -0.029 0.000 2.274 90 Q HA 0.353 4.693 4.340 -0.000 0.000 0.256 90 Q C -0.260 175.759 176.000 0.033 0.000 0.927 90 Q CA -0.625 55.174 55.803 -0.006 0.000 0.939 90 Q CB 1.561 30.287 28.738 -0.020 0.000 1.201 90 Q HN 0.702 nan 8.270 nan 0.000 0.426 91 T N -1.666 112.940 114.554 0.087 0.000 2.862 91 T HA 0.249 4.599 4.350 -0.000 0.000 0.276 91 T C -0.094 174.758 174.700 0.253 0.000 0.974 91 T CA -0.605 61.579 62.100 0.141 0.000 0.966 91 T CB 0.451 69.432 68.868 0.188 0.000 1.072 91 T HN 0.833 nan 8.240 nan 0.000 0.538 92 H N -1.048 118.037 119.070 0.025 0.000 2.756 92 H HA -0.069 4.486 4.556 -0.000 0.000 0.315 92 H C 0.156 175.499 175.328 0.024 0.000 1.210 92 H CA 0.549 56.609 56.048 0.020 0.000 1.150 92 H CB -1.504 28.265 29.762 0.012 0.000 1.463 92 H HN 0.404 nan 8.280 nan 0.000 0.427 93 K N 0.713 121.190 120.400 0.128 0.000 2.446 93 K HA 0.069 4.389 4.320 -0.000 0.000 0.203 93 K C 1.874 178.520 176.600 0.076 0.000 1.027 93 K CA 0.220 56.590 56.287 0.139 0.000 1.166 93 K CB 0.356 33.000 32.500 0.239 0.000 0.869 93 K HN 0.565 nan 8.250 nan 0.000 0.504 94 K N 1.559 121.975 120.400 0.027 0.000 2.089 94 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 94 K C 0.997 177.563 176.600 -0.056 0.000 1.048 94 K CA 1.517 57.786 56.287 -0.030 0.000 0.926 94 K CB 0.240 32.716 32.500 -0.040 0.000 0.714 94 K HN -0.030 nan 8.250 nan 0.000 0.448 95 E N 1.040 121.215 120.200 -0.041 0.000 2.265 95 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 95 E C 1.473 177.979 176.600 -0.157 0.000 0.996 95 E CA 1.007 57.363 56.400 -0.074 0.000 0.832 95 E CB -0.208 29.465 29.700 -0.045 0.000 0.756 95 E HN 0.449 nan 8.360 nan 0.000 0.491 96 D N 0.273 120.582 120.400 -0.153 0.000 2.309 96 D HA -0.044 4.596 4.640 -0.000 0.000 0.212 96 D C 0.577 176.598 176.300 -0.464 0.000 0.968 96 D CA 0.498 54.349 54.000 -0.248 0.000 0.882 96 D CB 0.025 40.793 40.800 -0.052 0.000 0.918 96 D HN 0.160 nan 8.370 nan 0.000 0.503 97 L N 0.798 121.805 121.223 -0.360 0.000 2.334 97 L HA 0.316 4.656 4.340 -0.000 0.000 0.277 97 L C -0.384 176.402 176.870 -0.139 0.000 1.075 97 L CA -0.903 53.770 54.840 -0.278 0.000 0.804 97 L CB 0.565 42.542 42.059 -0.137 0.000 1.174 97 L HN -0.038 nan 8.230 nan 0.000 0.438 98 Y N 0.000 120.266 120.300 -0.057 0.000 2.660 98 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 98 Y CA 0.000 58.081 58.100 -0.031 0.000 1.940 98 Y CB 0.000 38.446 38.460 -0.023 0.000 1.050 98 Y HN 0.000 nan 8.280 nan 0.000 0.758