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 1fxa_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFKVTLINE AEGTKHEIEV PDDEYILDAA EEQGYDLPFS CRAGACSTCA DATA SEQUENCE GKLVSGTVDQ SDQSFLDDDQ IEAGYVLTCV AYPTSDVVIQ THKEEDLY 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 0.000 177.296 177.584 -0.481 0.000 1.274 1 A CA 0.000 51.824 52.037 -0.355 0.000 0.836 1 A CB 0.000 18.741 19.000 -0.432 0.000 0.831 2 T N 1.806 116.005 114.554 -0.591 0.000 2.890 2 T HA 0.630 4.980 4.350 -0.000 0.000 0.295 2 T C -1.032 173.342 174.700 -0.545 0.000 0.993 2 T CA -0.019 61.828 62.100 -0.421 0.000 0.979 2 T CB 0.134 68.889 68.868 -0.188 0.000 0.967 2 T HN 0.384 nan 8.240 nan 0.000 0.441 3 F N 2.052 122.024 119.950 0.036 0.000 2.397 3 F HA 0.525 5.053 4.527 0.001 0.000 0.331 3 F C 0.771 176.595 175.800 0.039 0.000 1.090 3 F CA -1.339 56.683 58.000 0.037 0.000 1.065 3 F CB 1.219 40.245 39.000 0.044 0.000 1.184 3 F HN 0.311 nan 8.300 nan 0.000 0.499 4 K N 1.992 122.542 120.400 0.250 0.000 2.258 4 K HA 0.568 4.888 4.320 -0.000 0.000 0.284 4 K C -1.584 175.101 176.600 0.142 0.000 1.051 4 K CA -0.278 56.098 56.287 0.150 0.000 0.923 4 K CB 0.752 33.316 32.500 0.107 0.000 1.046 4 K HN 0.512 nan 8.250 nan 0.000 0.474 5 V N 4.085 124.066 119.914 0.112 0.000 2.378 5 V HA 0.220 4.339 4.120 -0.000 0.000 0.288 5 V C -0.509 175.615 176.094 0.050 0.000 1.016 5 V CA -0.808 61.543 62.300 0.085 0.000 0.840 5 V CB 1.715 33.596 31.823 0.097 0.000 0.994 5 V HN 0.843 nan 8.190 nan 0.000 0.431 6 T N 6.954 121.525 114.554 0.028 0.000 2.743 6 T HA 0.614 4.964 4.350 -0.000 0.000 0.292 6 T C -0.260 174.434 174.700 -0.011 0.000 0.972 6 T CA -0.191 61.909 62.100 0.000 0.000 0.967 6 T CB 0.513 69.378 68.868 -0.006 0.000 0.926 6 T HN 0.354 nan 8.240 nan 0.000 0.459 7 L N 4.618 125.823 121.223 -0.030 0.000 2.282 7 L HA 0.598 4.938 4.340 -0.000 0.000 0.288 7 L C -0.316 176.503 176.870 -0.086 0.000 1.033 7 L CA -0.733 54.093 54.840 -0.023 0.000 0.807 7 L CB 1.115 43.185 42.059 0.019 0.000 1.209 7 L HN 0.513 nan 8.230 nan 0.000 0.423 8 I N 3.321 123.860 120.570 -0.052 0.000 2.389 8 I HA 0.260 4.430 4.170 -0.000 0.000 0.288 8 I C -0.251 175.839 176.117 -0.045 0.000 0.999 8 I CA -0.320 60.933 61.300 -0.077 0.000 1.129 8 I CB 1.650 39.617 38.000 -0.055 0.000 1.288 8 I HN 0.510 nan 8.210 nan 0.000 0.444 9 N N 5.926 124.567 118.700 -0.099 0.000 2.699 9 N HA 0.149 4.889 4.740 -0.000 0.000 0.232 9 N C 0.753 176.196 175.510 -0.111 0.000 1.027 9 N CA -0.058 52.925 53.050 -0.112 0.000 0.920 9 N CB 0.812 39.178 38.487 -0.201 0.000 1.148 9 N HN 0.533 nan 8.380 nan 0.000 0.509 10 E N 1.681 121.839 120.200 -0.069 0.000 2.160 10 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 10 E C 1.059 177.622 176.600 -0.062 0.000 0.991 10 E CA 1.037 57.404 56.400 -0.054 0.000 0.810 10 E CB 0.222 29.906 29.700 -0.027 0.000 0.742 10 E HN 0.698 nan 8.360 nan 0.000 0.466 11 A N 0.841 123.612 122.820 -0.081 0.000 2.067 11 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 11 A C 1.713 179.247 177.584 -0.083 0.000 1.156 11 A CA 0.814 52.806 52.037 -0.076 0.000 0.683 11 A CB 0.115 19.065 19.000 -0.084 0.000 0.808 11 A HN 0.074 nan 8.150 nan 0.000 0.455 12 E N -1.497 118.639 120.200 -0.106 0.000 2.447 12 E HA 0.206 4.555 4.350 -0.000 0.000 0.204 12 E C 0.802 177.358 176.600 -0.074 0.000 0.977 12 E CA 0.541 56.890 56.400 -0.086 0.000 0.950 12 E CB 0.253 29.893 29.700 -0.100 0.000 0.975 12 E HN 0.696 nan 8.360 nan 0.000 0.496 13 G N 3.253 112.002 108.800 -0.086 0.000 2.326 13 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.286 13 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.286 13 G C 0.266 175.107 174.900 -0.099 0.000 1.096 13 G CA 0.757 45.810 45.100 -0.078 0.000 1.003 13 G HN 0.304 nan 8.290 nan 0.000 0.503 14 T N -2.860 111.605 114.554 -0.148 0.000 2.932 14 T HA 0.801 5.151 4.350 -0.000 0.000 0.289 14 T C -0.448 174.048 174.700 -0.341 0.000 1.039 14 T CA -0.481 61.476 62.100 -0.239 0.000 1.024 14 T CB 3.004 71.714 68.868 -0.263 0.000 1.090 14 T HN 0.691 nan 8.240 nan 0.000 0.496 15 K N 1.066 121.192 120.400 -0.458 0.000 2.553 15 K HA 0.413 4.732 4.320 -0.000 0.000 0.250 15 K C -1.668 174.628 176.600 -0.507 0.000 0.953 15 K CA -0.746 55.304 56.287 -0.394 0.000 0.800 15 K CB 1.166 33.555 32.500 -0.185 0.000 1.243 15 K HN 0.835 nan 8.250 nan 0.000 0.435 16 H N 1.898 120.842 119.070 -0.210 0.000 2.637 16 H HA 0.271 4.828 4.556 0.000 0.000 0.363 16 H C -1.161 174.006 175.328 -0.269 0.000 1.131 16 H CA -0.699 55.120 56.048 -0.382 0.000 1.183 16 H CB 2.197 31.393 29.762 -0.943 0.000 1.637 16 H HN 0.643 nan 8.280 nan 0.000 0.531 17 E N 2.620 122.793 120.200 -0.044 0.000 2.171 17 E HA 0.503 4.853 4.350 -0.000 0.000 0.271 17 E C -0.518 176.118 176.600 0.060 0.000 0.916 17 E CA -0.644 55.761 56.400 0.009 0.000 0.774 17 E CB 1.415 31.137 29.700 0.037 0.000 1.128 17 E HN 0.554 nan 8.360 nan 0.000 0.403 18 I N -0.542 120.074 120.570 0.077 0.000 3.042 18 I HA 0.592 4.762 4.170 -0.000 0.000 0.310 18 I C -0.791 175.389 176.117 0.105 0.000 1.117 18 I CA -1.017 60.358 61.300 0.125 0.000 1.003 18 I CB 2.181 40.276 38.000 0.159 0.000 1.228 18 I HN 0.202 nan 8.210 nan 0.000 0.443 19 E N 3.023 123.283 120.200 0.099 0.000 2.145 19 E HA 0.519 4.869 4.350 -0.000 0.000 0.270 19 E C -1.224 175.428 176.600 0.086 0.000 0.906 19 E CA -0.622 55.827 56.400 0.080 0.000 0.761 19 E CB 2.604 32.334 29.700 0.049 0.000 1.116 19 E HN 0.478 nan 8.360 nan 0.000 0.408 20 V N 5.040 125.020 119.914 0.110 0.000 2.409 20 V HA 0.305 4.425 4.120 -0.000 0.000 0.291 20 V C -2.219 173.942 176.094 0.111 0.000 1.020 20 V CA -2.215 60.161 62.300 0.128 0.000 0.848 20 V CB 1.701 33.629 31.823 0.176 0.000 0.990 20 V HN 0.453 nan 8.190 nan 0.000 0.430 21 P HA 0.087 nan 4.420 nan 0.000 0.269 21 P C 0.139 177.513 177.300 0.124 0.000 1.217 21 P CA -0.083 63.038 63.100 0.035 0.000 0.783 21 P CB 0.557 32.270 31.700 0.022 0.000 0.898 22 D N 0.000 120.449 120.400 0.082 0.000 2.371 22 D HA -0.136 4.504 4.640 -0.000 0.000 0.221 22 D C 0.308 176.638 176.300 0.050 0.000 0.986 22 D CA 0.876 54.993 54.000 0.195 0.000 0.899 22 D CB -0.689 40.224 40.800 0.188 0.000 0.902 22 D HN 0.367 nan 8.370 nan 0.000 0.530 23 D N -0.693 119.710 120.400 0.004 0.000 2.623 23 D HA 0.118 4.758 4.640 -0.000 0.000 0.252 23 D C -0.384 175.967 176.300 0.085 0.000 1.294 23 D CA -0.465 53.446 54.000 -0.149 0.000 0.824 23 D CB -0.330 40.369 40.800 -0.167 0.000 1.070 23 D HN 0.328 nan 8.370 nan 0.000 0.487 24 E N 0.319 120.678 120.200 0.265 0.000 2.248 24 E HA 0.255 4.605 4.350 -0.000 0.000 0.267 24 E C -1.018 175.705 176.600 0.206 0.000 0.877 24 E CA -0.774 55.733 56.400 0.179 0.000 0.759 24 E CB 1.376 31.138 29.700 0.103 0.000 1.182 24 E HN -0.124 nan 8.360 nan 0.000 0.418 25 Y N 3.321 123.599 120.300 -0.035 0.000 2.411 25 Y HA 0.036 4.586 4.550 -0.000 0.000 0.333 25 Y C 1.575 177.429 175.900 -0.075 0.000 1.186 25 Y CA 0.005 57.964 58.100 -0.234 0.000 1.381 25 Y CB 0.335 38.636 38.460 -0.264 0.000 1.273 25 Y HN 0.631 nan 8.280 nan 0.000 0.546 26 I N 1.605 122.246 120.570 0.119 0.000 2.145 26 I HA -0.392 3.778 4.170 -0.000 0.000 0.244 26 I C 2.274 178.430 176.117 0.065 0.000 1.075 26 I CA 1.433 62.785 61.300 0.088 0.000 1.332 26 I CB -0.337 37.697 38.000 0.058 0.000 1.033 26 I HN 0.628 nan 8.210 nan 0.000 0.410 27 L N 0.711 121.944 121.223 0.017 0.000 2.013 27 L HA -0.295 4.045 4.340 -0.000 0.000 0.212 27 L C 2.116 178.987 176.870 0.002 0.000 1.073 27 L CA 2.055 56.889 54.840 -0.009 0.000 0.753 27 L CB -0.865 41.139 42.059 -0.092 0.000 0.890 27 L HN 0.266 nan 8.230 nan 0.000 0.432 28 D N -0.358 120.055 120.400 0.022 0.000 2.104 28 D HA -0.217 4.422 4.640 -0.000 0.000 0.194 28 D C 2.051 178.373 176.300 0.037 0.000 0.994 28 D CA 1.708 55.720 54.000 0.020 0.000 0.830 28 D CB -0.015 40.822 40.800 0.061 0.000 0.959 28 D HN 0.544 nan 8.370 nan 0.000 0.452 29 A N 1.364 124.224 122.820 0.067 0.000 1.902 29 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 29 A C 2.370 180.010 177.584 0.093 0.000 1.181 29 A CA 2.033 54.116 52.037 0.077 0.000 0.623 29 A CB -0.607 18.450 19.000 0.096 0.000 0.818 29 A HN 0.247 nan 8.150 nan 0.000 0.443 30 A N -0.107 122.780 122.820 0.111 0.000 1.883 30 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 30 A C 1.928 179.596 177.584 0.141 0.000 1.186 30 A CA 1.838 53.980 52.037 0.174 0.000 0.624 30 A CB -0.603 18.493 19.000 0.159 0.000 0.822 30 A HN 0.635 nan 8.150 nan 0.000 0.444 31 E N -0.457 119.785 120.200 0.071 0.000 2.077 31 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 31 E C 2.025 178.618 176.600 -0.012 0.000 0.989 31 E CA 1.424 57.840 56.400 0.027 0.000 0.800 31 E CB -0.176 29.526 29.700 0.004 0.000 0.746 31 E HN 0.747 nan 8.360 nan 0.000 0.452 32 E N 0.504 120.703 120.200 -0.002 0.000 2.153 32 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 32 E C 1.722 178.296 176.600 -0.044 0.000 0.988 32 E CA 0.767 57.156 56.400 -0.018 0.000 0.811 32 E CB 0.031 29.732 29.700 0.001 0.000 0.746 32 E HN 0.277 nan 8.360 nan 0.000 0.466 33 Q N -0.841 118.938 119.800 -0.034 0.000 2.403 33 Q HA 0.085 4.425 4.340 -0.000 0.000 0.203 33 Q C 0.775 176.553 176.000 -0.369 0.000 0.932 33 Q CA 0.412 56.162 55.803 -0.088 0.000 0.945 33 Q CB 0.929 29.708 28.738 0.068 0.000 1.045 33 Q HN 0.391 nan 8.270 nan 0.000 0.511 34 G N 0.047 108.639 108.800 -0.347 0.000 2.163 34 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.213 34 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.213 34 G C -0.631 173.894 174.900 -0.625 0.000 0.991 34 G CA -0.524 44.263 45.100 -0.521 0.000 0.653 34 G HN 0.271 nan 8.290 nan 0.000 0.518 35 Y N 1.788 122.045 120.300 -0.072 0.000 2.388 35 Y HA 0.535 5.085 4.550 0.001 0.000 0.328 35 Y C -0.099 175.797 175.900 -0.005 0.000 0.963 35 Y CA -1.762 56.282 58.100 -0.093 0.000 1.240 35 Y CB 1.083 39.454 38.460 -0.148 0.000 1.118 35 Y HN -0.016 nan 8.280 nan 0.000 0.484 36 D N 3.961 124.443 120.400 0.137 0.000 2.350 36 D HA 0.418 5.058 4.640 -0.000 0.000 0.249 36 D C -0.264 176.133 176.300 0.162 0.000 1.119 36 D CA 0.230 54.314 54.000 0.140 0.000 0.886 36 D CB 1.311 42.175 40.800 0.106 0.000 1.195 36 D HN 0.466 nan 8.370 nan 0.000 0.437 37 L N 2.553 123.869 121.223 0.156 0.000 2.309 37 L HA 0.450 4.790 4.340 -0.000 0.000 0.261 37 L C -2.243 174.656 176.870 0.050 0.000 1.021 37 L CA -1.983 52.899 54.840 0.069 0.000 0.823 37 L CB 2.313 44.405 42.059 0.055 0.000 1.366 37 L HN 0.162 nan 8.230 nan 0.000 0.423 38 P HA 0.333 nan 4.420 nan 0.000 0.275 38 P C -1.287 176.003 177.300 -0.017 0.000 1.227 38 P CA 0.098 63.101 63.100 -0.162 0.000 0.781 38 P CB 0.525 32.063 31.700 -0.269 0.000 0.906 39 F N -1.466 118.414 119.950 -0.116 0.000 2.744 39 F HA 0.591 5.117 4.527 -0.001 0.000 0.311 39 F C 0.008 175.752 175.800 -0.094 0.000 1.144 39 F CA -0.742 57.191 58.000 -0.111 0.000 0.938 39 F CB 0.571 39.514 39.000 -0.095 0.000 1.292 39 F HN 0.272 nan 8.300 nan 0.000 0.444 40 S N 0.236 115.983 115.700 0.079 0.000 3.889 40 S HA 0.048 4.518 4.470 -0.000 0.000 0.185 40 S C 1.730 176.404 174.600 0.123 0.000 0.937 40 S CA 0.775 58.979 58.200 0.007 0.000 0.985 40 S CB -0.487 62.671 63.200 -0.069 0.000 1.299 40 S HN 1.390 nan 8.310 nan 0.000 0.673 41 C N 2.307 121.640 119.300 0.056 0.000 2.446 41 C HA 0.482 4.942 4.460 -0.000 0.000 0.279 41 C C 1.718 176.728 174.990 0.034 0.000 1.366 41 C CA 0.960 59.999 59.018 0.034 0.000 1.763 41 C CB -1.694 26.041 27.740 -0.008 0.000 1.929 41 C HN 0.830 nan 8.230 nan 0.000 0.509 42 R N -0.361 120.157 120.500 0.031 0.000 3.847 42 R HA -0.230 4.109 4.340 -0.000 0.000 0.304 42 R C 0.557 176.802 176.300 -0.092 0.000 1.203 42 R CA 0.691 56.753 56.100 -0.064 0.000 0.835 42 R CB -1.513 28.726 30.300 -0.101 0.000 1.253 42 R HN 0.888 nan 8.270 nan 0.000 0.516 43 A N -1.155 121.623 122.820 -0.071 0.000 2.592 43 A HA 0.509 4.828 4.320 -0.000 0.000 0.290 43 A C 1.118 178.666 177.584 -0.060 0.000 0.998 43 A CA 0.666 52.666 52.037 -0.061 0.000 0.983 43 A CB 0.787 19.778 19.000 -0.014 0.000 1.240 43 A HN 0.805 nan 8.150 nan 0.000 0.535 44 G N -1.310 107.437 108.800 -0.090 0.000 2.153 44 G HA2 0.012 3.972 3.960 -0.000 0.000 0.252 44 G HA3 0.012 3.972 3.960 -0.000 0.000 0.252 44 G C 0.760 175.678 174.900 0.030 0.000 0.994 44 G CA 0.562 45.632 45.100 -0.051 0.000 0.698 44 G HN 1.796 nan 8.290 nan 0.000 0.521 45 A N -1.112 121.718 122.820 0.017 0.000 2.594 45 A HA 0.675 4.994 4.320 -0.000 0.000 0.287 45 A C 1.099 178.701 177.584 0.029 0.000 1.227 45 A CA 1.263 53.366 52.037 0.110 0.000 0.952 45 A CB -0.381 18.676 19.000 0.095 0.000 1.161 45 A HN 2.004 nan 8.150 nan 0.000 0.524 46 C N -2.506 116.602 119.300 -0.320 0.000 3.321 46 C HA 0.834 5.294 4.460 -0.000 0.000 0.363 46 C C 1.141 175.452 174.990 -1.131 0.000 1.705 46 C CA 0.370 58.963 59.018 -0.709 0.000 1.298 46 C CB 1.163 28.723 27.740 -0.300 0.000 2.086 46 C HN 0.624 nan 8.230 nan 0.000 0.438 47 S N -1.178 114.008 115.700 -0.857 0.000 2.666 47 S HA 0.135 4.604 4.470 -0.000 0.000 0.239 47 S C 0.894 175.306 174.600 -0.312 0.000 1.031 47 S CA 0.721 58.569 58.200 -0.588 0.000 1.015 47 S CB -0.513 62.443 63.200 -0.407 0.000 0.981 47 S HN 0.902 nan 8.310 nan 0.000 0.547 48 T N 2.252 116.645 114.554 -0.268 0.000 2.665 48 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 48 T C 2.106 176.712 174.700 -0.158 0.000 1.035 48 T CA 1.817 63.802 62.100 -0.193 0.000 1.151 48 T CB -1.110 67.663 68.868 -0.158 0.000 0.862 48 T HN 0.841 nan 8.240 nan 0.000 0.438 49 C N 2.618 121.844 119.300 -0.125 0.000 2.511 49 C HA 0.640 5.100 4.460 -0.000 0.000 0.277 49 C C 1.485 176.424 174.990 -0.084 0.000 1.451 49 C CA -1.120 57.846 59.018 -0.087 0.000 1.735 49 C CB -2.079 25.619 27.740 -0.069 0.000 1.704 49 C HN 0.521 nan 8.230 nan 0.000 0.571 50 A N 1.029 123.795 122.820 -0.090 0.000 2.584 50 A HA 0.474 4.794 4.320 -0.000 0.000 0.239 50 A C 0.767 178.369 177.584 0.030 0.000 1.043 50 A CA 1.112 53.133 52.037 -0.028 0.000 0.756 50 A CB -0.482 18.480 19.000 -0.062 0.000 0.963 50 A HN 1.173 nan 8.150 nan 0.000 0.511 51 G N 0.975 109.834 108.800 0.098 0.000 2.730 51 G HA2 0.602 4.562 3.960 -0.000 0.000 0.289 51 G HA3 0.602 4.562 3.960 -0.000 0.000 0.289 51 G C -0.962 174.059 174.900 0.202 0.000 1.341 51 G CA -0.664 44.507 45.100 0.117 0.000 0.932 51 G HN 0.783 nan 8.290 nan 0.000 0.481 52 K N 0.523 120.997 120.400 0.123 0.000 2.426 52 K HA 0.456 4.776 4.320 -0.000 0.000 0.254 52 K C -0.578 175.992 176.600 -0.050 0.000 0.936 52 K CA -0.627 55.655 56.287 -0.008 0.000 0.801 52 K CB 1.654 34.110 32.500 -0.074 0.000 1.139 52 K HN 0.368 nan 8.250 nan 0.000 0.424 53 L N 4.219 125.392 121.223 -0.084 0.000 2.416 53 L HA 0.069 4.409 4.340 -0.000 0.000 0.272 53 L C 1.106 177.936 176.870 -0.067 0.000 1.161 53 L CA -0.292 54.513 54.840 -0.059 0.000 0.845 53 L CB 1.171 43.194 42.059 -0.060 0.000 1.119 53 L HN 0.562 nan 8.230 nan 0.000 0.464 54 V N 0.831 120.719 119.914 -0.044 0.000 2.788 54 V HA 0.072 4.192 4.120 -0.000 0.000 0.241 54 V C 0.590 176.662 176.094 -0.037 0.000 1.083 54 V CA 1.008 63.284 62.300 -0.041 0.000 1.103 54 V CB 0.814 32.620 31.823 -0.029 0.000 0.800 54 V HN 0.916 nan 8.190 nan 0.000 0.476 55 S N -1.547 114.134 115.700 -0.032 0.000 2.565 55 S HA 0.715 5.185 4.470 -0.000 0.000 0.269 55 S C -0.305 174.275 174.600 -0.034 0.000 1.153 55 S CA -0.015 58.167 58.200 -0.030 0.000 0.835 55 S CB 1.718 64.905 63.200 -0.022 0.000 1.122 55 S HN 1.648 nan 8.310 nan 0.000 0.462 56 G N 0.721 109.497 108.800 -0.041 0.000 2.710 56 G HA2 0.342 4.302 3.960 -0.000 0.000 0.668 56 G HA3 0.342 4.302 3.960 -0.000 0.000 0.668 56 G C -0.307 174.551 174.900 -0.070 0.000 1.320 56 G CA -0.024 45.039 45.100 -0.062 0.000 0.860 56 G HN 2.276 nan 8.290 nan 0.000 0.538 57 T N -2.799 111.694 114.554 -0.102 0.000 2.916 57 T HA 0.972 5.322 4.350 -0.000 0.000 0.292 57 T C 0.274 174.925 174.700 -0.082 0.000 1.064 57 T CA 0.089 62.141 62.100 -0.080 0.000 1.011 57 T CB 1.880 70.701 68.868 -0.079 0.000 1.152 57 T HN 2.332 nan 8.240 nan 0.000 0.510 58 V N -1.983 117.913 119.914 -0.030 0.000 3.167 58 V HA 0.848 4.968 4.120 -0.000 0.000 0.310 58 V C -1.736 174.389 176.094 0.052 0.000 1.207 58 V CA -1.056 61.250 62.300 0.010 0.000 1.059 58 V CB 2.002 33.844 31.823 0.032 0.000 1.079 58 V HN 1.031 nan 8.190 nan 0.000 0.446 59 D N 1.429 121.904 120.400 0.125 0.000 2.462 59 D HA 0.369 5.009 4.640 -0.000 0.000 0.245 59 D C -0.048 176.366 176.300 0.190 0.000 1.122 59 D CA -0.202 53.895 54.000 0.162 0.000 0.864 59 D CB 1.804 42.736 40.800 0.219 0.000 1.098 59 D HN 0.863 nan 8.370 nan 0.000 0.541 60 Q N 1.997 121.867 119.800 0.118 0.000 2.182 60 Q HA 0.161 4.500 4.340 -0.000 0.000 0.270 60 Q C 0.377 176.432 176.000 0.091 0.000 0.861 60 Q CA -0.417 55.438 55.803 0.086 0.000 1.098 60 Q CB 0.223 28.982 28.738 0.035 0.000 1.188 60 Q HN 0.262 nan 8.270 nan 0.000 0.464 61 S N -0.209 115.566 115.700 0.125 0.000 2.462 61 S HA -0.177 4.293 4.470 -0.000 0.000 0.243 61 S C 0.873 175.533 174.600 0.100 0.000 1.003 61 S CA 1.306 59.569 58.200 0.105 0.000 0.970 61 S CB -0.154 63.108 63.200 0.103 0.000 0.762 61 S HN 0.372 nan 8.310 nan 0.000 0.510 62 D N 1.517 121.986 120.400 0.115 0.000 2.349 62 D HA 0.074 4.714 4.640 -0.000 0.000 0.224 62 D C 0.872 177.199 176.300 0.045 0.000 1.029 62 D CA 0.320 54.377 54.000 0.095 0.000 0.879 62 D CB -0.094 40.785 40.800 0.132 0.000 0.906 62 D HN 0.829 nan 8.370 nan 0.000 0.528 63 Q N 0.111 119.933 119.800 0.037 0.000 2.312 63 Q HA 0.352 4.692 4.340 -0.000 0.000 0.236 63 Q C 0.685 176.726 176.000 0.067 0.000 0.965 63 Q CA -0.196 55.631 55.803 0.039 0.000 0.894 63 Q CB 1.251 30.015 28.738 0.043 0.000 1.225 63 Q HN -0.112 nan 8.270 nan 0.000 0.478 64 S N -0.141 115.618 115.700 0.100 0.000 2.820 64 S HA 0.127 4.597 4.470 -0.000 0.000 0.265 64 S C 0.535 175.213 174.600 0.130 0.000 1.043 64 S CA -0.368 57.887 58.200 0.092 0.000 1.245 64 S CB -0.409 62.835 63.200 0.073 0.000 1.187 64 S HN 0.583 nan 8.310 nan 0.000 0.673 65 F N 2.901 122.851 119.950 -0.001 0.000 2.317 65 F HA 0.499 5.025 4.527 -0.001 0.000 0.293 65 F C 0.470 176.272 175.800 0.002 0.000 1.085 65 F CA 0.086 58.086 58.000 0.000 0.000 1.390 65 F CB 0.031 39.031 39.000 0.001 0.000 1.077 65 F HN 0.075 nan 8.300 nan 0.000 0.517 66 L N 1.744 123.098 121.223 0.217 0.000 2.426 66 L HA 0.159 4.498 4.340 -0.000 0.000 0.271 66 L C -0.175 176.693 176.870 -0.003 0.000 1.169 66 L CA -0.729 54.175 54.840 0.106 0.000 0.836 66 L CB 0.185 42.351 42.059 0.177 0.000 1.112 66 L HN 0.188 nan 8.230 nan 0.000 0.465 67 D N -0.126 120.255 120.400 -0.031 0.000 2.388 67 D HA 0.064 4.704 4.640 -0.000 0.000 0.254 67 D C 0.401 176.710 176.300 0.015 0.000 1.111 67 D CA -0.601 53.380 54.000 -0.032 0.000 0.993 67 D CB 0.728 41.489 40.800 -0.064 0.000 1.118 67 D HN 0.376 nan 8.370 nan 0.000 0.502 68 D N -0.136 120.269 120.400 0.009 0.000 2.158 68 D HA -0.166 4.473 4.640 -0.000 0.000 0.197 68 D C 1.123 177.442 176.300 0.031 0.000 0.995 68 D CA 1.167 55.179 54.000 0.020 0.000 0.846 68 D CB -0.048 40.758 40.800 0.011 0.000 0.941 68 D HN 0.469 nan 8.370 nan 0.000 0.456 69 D N 0.511 120.928 120.400 0.029 0.000 2.117 69 D HA -0.103 4.536 4.640 -0.000 0.000 0.198 69 D C 2.176 178.525 176.300 0.082 0.000 0.982 69 D CA 0.762 54.787 54.000 0.041 0.000 0.828 69 D CB -0.120 40.697 40.800 0.028 0.000 0.967 69 D HN 0.366 nan 8.370 nan 0.000 0.464 70 Q N -0.020 119.844 119.800 0.108 0.000 2.083 70 Q HA -0.045 4.295 4.340 -0.000 0.000 0.198 70 Q C 2.275 178.412 176.000 0.228 0.000 0.969 70 Q CA 0.544 56.481 55.803 0.223 0.000 0.838 70 Q CB 0.227 29.087 28.738 0.202 0.000 0.900 70 Q HN 0.245 nan 8.270 nan 0.000 0.436 71 I N 1.565 122.219 120.570 0.140 0.000 2.226 71 I HA -0.233 3.936 4.170 -0.000 0.000 0.245 71 I C 1.913 178.062 176.117 0.053 0.000 1.100 71 I CA 1.567 62.930 61.300 0.106 0.000 1.374 71 I CB -1.036 37.006 38.000 0.070 0.000 1.057 71 I HN 0.337 nan 8.210 nan 0.000 0.413 72 E N 1.388 121.615 120.200 0.043 0.000 2.204 72 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 72 E C 2.116 178.707 176.600 -0.015 0.000 0.989 72 E CA 1.141 57.548 56.400 0.012 0.000 0.824 72 E CB -0.205 29.501 29.700 0.010 0.000 0.756 72 E HN 0.463 nan 8.360 nan 0.000 0.477 73 A N 0.745 123.562 122.820 -0.005 0.000 2.209 73 A HA 0.193 4.512 4.320 -0.000 0.000 0.212 73 A C 1.885 179.316 177.584 -0.256 0.000 1.158 73 A CA 1.000 52.988 52.037 -0.082 0.000 0.742 73 A CB -0.314 18.685 19.000 -0.002 0.000 0.790 73 A HN 0.399 nan 8.150 nan 0.000 0.472 74 G N -3.094 105.582 108.800 -0.206 0.000 2.192 74 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.193 74 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.193 74 G C -0.029 174.710 174.900 -0.269 0.000 0.999 74 G CA -0.061 44.888 45.100 -0.252 0.000 0.659 74 G HN 0.305 nan 8.290 nan 0.000 0.503 75 Y N 0.126 120.445 120.300 0.032 0.000 2.480 75 Y HA 0.515 5.065 4.550 0.000 0.000 0.338 75 Y C 0.859 176.778 175.900 0.032 0.000 1.220 75 Y CA -0.181 57.943 58.100 0.039 0.000 1.430 75 Y CB 1.246 39.744 38.460 0.063 0.000 1.311 75 Y HN 0.103 nan 8.280 nan 0.000 0.575 76 V N 3.928 123.976 119.914 0.223 0.000 2.932 76 V HA 0.289 4.409 4.120 -0.000 0.000 0.307 76 V C -0.817 175.320 176.094 0.071 0.000 1.147 76 V CA -1.210 61.156 62.300 0.109 0.000 0.951 76 V CB 2.382 34.242 31.823 0.061 0.000 1.031 76 V HN 0.491 nan 8.190 nan 0.000 0.426 77 L N 3.809 125.043 121.223 0.019 0.000 2.270 77 L HA 0.267 4.607 4.340 -0.000 0.000 0.286 77 L C 1.765 178.580 176.870 -0.091 0.000 1.059 77 L CA -0.139 54.676 54.840 -0.041 0.000 0.839 77 L CB 1.366 43.392 42.059 -0.056 0.000 1.221 77 L HN 0.990 nan 8.230 nan 0.000 0.431 78 T N -2.700 111.808 114.554 -0.076 0.000 2.849 78 T HA -0.211 4.139 4.350 -0.000 0.000 0.270 78 T C 1.769 176.363 174.700 -0.177 0.000 1.066 78 T CA 1.230 63.276 62.100 -0.090 0.000 1.130 78 T CB -0.483 68.361 68.868 -0.041 0.000 0.864 78 T HN 0.835 nan 8.240 nan 0.000 0.481 79 C N 1.541 120.709 119.300 -0.219 0.000 2.472 79 C HA 0.369 4.829 4.460 -0.000 0.000 0.278 79 C C 1.917 176.470 174.990 -0.729 0.000 1.447 79 C CA -0.027 58.788 59.018 -0.338 0.000 1.773 79 C CB -1.630 25.962 27.740 -0.248 0.000 1.793 79 C HN 0.601 nan 8.230 nan 0.000 0.544 80 V N -2.348 117.127 119.914 -0.733 0.000 3.111 80 V HA 0.685 4.804 4.120 -0.000 0.000 0.343 80 V C 0.451 176.158 176.094 -0.646 0.000 1.417 80 V CA 0.296 61.896 62.300 -1.167 0.000 1.142 80 V CB -1.012 30.468 31.823 -0.572 0.000 1.114 80 V HN 0.569 nan 8.190 nan 0.000 0.520 81 A N 0.312 122.897 122.820 -0.391 0.000 2.271 81 A HA 0.848 5.168 4.320 -0.000 0.000 0.317 81 A C -1.133 176.422 177.584 -0.050 0.000 1.245 81 A CA -0.442 51.518 52.037 -0.128 0.000 0.857 81 A CB 0.573 19.541 19.000 -0.053 0.000 1.175 81 A HN 0.396 nan 8.150 nan 0.000 0.512 82 Y N 3.362 123.796 120.300 0.224 0.000 2.323 82 Y HA 0.437 4.986 4.550 -0.001 0.000 0.331 82 Y C -1.951 174.003 175.900 0.091 0.000 1.092 82 Y CA -2.419 55.784 58.100 0.171 0.000 1.150 82 Y CB 1.126 39.660 38.460 0.124 0.000 1.200 82 Y HN 0.486 nan 8.280 nan 0.000 0.472 83 P HA 0.121 nan 4.420 nan 0.000 0.278 83 P C 0.252 177.497 177.300 -0.091 0.000 1.238 83 P CA -0.319 62.823 63.100 0.069 0.000 0.794 83 P CB 1.252 33.030 31.700 0.131 0.000 0.955 84 T N -2.552 111.788 114.554 -0.357 0.000 3.170 84 T HA 0.383 4.733 4.350 -0.000 0.000 0.288 84 T C 0.238 174.390 174.700 -0.914 0.000 0.992 84 T CA -0.172 61.645 62.100 -0.471 0.000 0.909 84 T CB -0.573 68.206 68.868 -0.149 0.000 1.133 84 T HN 0.628 nan 8.240 nan 0.000 0.530 85 S N -0.412 114.484 115.700 -1.339 0.000 2.643 85 S HA 0.433 4.903 4.470 -0.000 0.000 0.266 85 S C -2.162 172.049 174.600 -0.648 0.000 1.130 85 S CA -0.921 56.709 58.200 -0.950 0.000 0.817 85 S CB 0.604 63.599 63.200 -0.343 0.000 1.107 85 S HN 0.008 nan 8.310 nan 0.000 0.471 86 D N 0.418 120.751 120.400 -0.111 0.000 2.443 86 D HA 0.543 5.183 4.640 -0.000 0.000 0.239 86 D C -0.430 175.862 176.300 -0.013 0.000 1.136 86 D CA 0.415 54.458 54.000 0.073 0.000 0.879 86 D CB 1.138 42.011 40.800 0.121 0.000 1.195 86 D HN 0.513 nan 8.370 nan 0.000 0.443 87 V N 2.117 122.042 119.914 0.017 0.000 2.925 87 V HA 0.394 4.513 4.120 -0.000 0.000 0.311 87 V C -0.403 175.696 176.094 0.008 0.000 1.104 87 V CA -0.815 61.480 62.300 -0.008 0.000 0.954 87 V CB 2.569 34.387 31.823 -0.008 0.000 1.022 87 V HN 0.230 nan 8.190 nan 0.000 0.427 88 V N 5.162 125.074 119.914 -0.004 0.000 2.407 88 V HA 0.592 4.711 4.120 -0.000 0.000 0.291 88 V C -0.555 175.535 176.094 -0.007 0.000 1.018 88 V CA -0.382 61.916 62.300 -0.004 0.000 0.842 88 V CB 1.505 33.322 31.823 -0.009 0.000 0.996 88 V HN 0.701 nan 8.190 nan 0.000 0.426 89 I N 3.832 124.403 120.570 0.001 0.000 2.582 89 I HA 0.524 4.693 4.170 -0.000 0.000 0.292 89 I C -0.367 175.760 176.117 0.017 0.000 1.066 89 I CA -0.289 61.016 61.300 0.007 0.000 1.053 89 I CB 2.302 40.313 38.000 0.019 0.000 1.241 89 I HN 0.615 nan 8.210 nan 0.000 0.421 90 Q N 5.350 125.164 119.800 0.024 0.000 2.274 90 Q HA 0.361 4.701 4.340 -0.000 0.000 0.256 90 Q C -0.211 175.839 176.000 0.082 0.000 0.927 90 Q CA -0.582 55.246 55.803 0.042 0.000 0.939 90 Q CB 1.427 30.187 28.738 0.037 0.000 1.201 90 Q HN 0.743 nan 8.270 nan 0.000 0.426 91 T N -1.609 113.018 114.554 0.121 0.000 2.849 91 T HA 0.235 4.585 4.350 -0.000 0.000 0.276 91 T C -0.074 174.786 174.700 0.267 0.000 0.971 91 T CA -0.626 61.581 62.100 0.177 0.000 0.949 91 T CB 0.403 69.425 68.868 0.257 0.000 1.093 91 T HN 0.824 nan 8.240 nan 0.000 0.545 92 H N -0.913 118.164 119.070 0.013 0.000 2.692 92 H HA -0.078 4.477 4.556 -0.001 0.000 0.316 92 H C 0.394 175.715 175.328 -0.012 0.000 1.176 92 H CA 0.629 56.672 56.048 -0.008 0.000 1.142 92 H CB -1.415 28.342 29.762 -0.008 0.000 1.475 92 H HN 0.431 nan 8.280 nan 0.000 0.423 93 K N 0.249 120.696 120.400 0.078 0.000 2.372 93 K HA 0.041 4.361 4.320 -0.000 0.000 0.200 93 K C 1.732 178.310 176.600 -0.036 0.000 1.022 93 K CA 0.286 56.616 56.287 0.070 0.000 1.125 93 K CB 0.448 33.055 32.500 0.178 0.000 0.855 93 K HN 0.619 nan 8.250 nan 0.000 0.524 94 E N 1.852 121.990 120.200 -0.104 0.000 2.114 94 E HA -0.242 4.108 4.350 -0.000 0.000 0.199 94 E C 0.903 177.301 176.600 -0.337 0.000 1.008 94 E CA 1.551 57.815 56.400 -0.227 0.000 0.810 94 E CB 0.198 29.746 29.700 -0.254 0.000 0.739 94 E HN 0.337 nan 8.360 nan 0.000 0.456 95 E N 0.146 120.199 120.200 -0.244 0.000 2.265 95 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 95 E C 1.384 177.939 176.600 -0.075 0.000 0.996 95 E CA 1.060 57.328 56.400 -0.221 0.000 0.832 95 E CB 0.011 29.639 29.700 -0.121 0.000 0.756 95 E HN 0.294 nan 8.360 nan 0.000 0.491 96 D N 0.043 120.422 120.400 -0.036 0.000 2.384 96 D HA -0.104 4.535 4.640 -0.000 0.000 0.222 96 D C 1.283 177.609 176.300 0.042 0.000 0.976 96 D CA 0.737 54.761 54.000 0.041 0.000 0.915 96 D CB 0.110 41.001 40.800 0.151 0.000 0.896 96 D HN 0.236 nan 8.370 nan 0.000 0.523 97 L N -1.117 120.181 121.223 0.124 0.000 2.513 97 L HA 0.108 4.447 4.340 -0.000 0.000 0.222 97 L C 0.099 177.186 176.870 0.362 0.000 1.096 97 L CA 0.126 55.137 54.840 0.286 0.000 0.857 97 L CB -0.002 42.347 42.059 0.482 0.000 1.026 97 L HN -0.063 nan 8.230 nan 0.000 0.469 98 Y N 0.000 120.284 120.300 -0.026 0.000 2.660 98 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 98 Y CA 0.000 58.095 58.100 -0.009 0.000 1.940 98 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 98 Y HN 0.000 nan 8.280 nan 0.000 0.758