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 1ffu_1_D DATA FIRST_RESID 2 DATA SEQUENCE AKKIITVNVN GKAQEKAVEP RTLLIHFLRE ELNLTGAHIG CETSHCGACT DATA SEQUENCE VDIDGRSVKS CTHLAVQCDG SEVLTVEGLA NKGVLHAVQE GFYKEHGLQC DATA SEQUENCE GFCTPGMLMR AYRFLQENPN PTEAEIRMGM TGNLCRCTGY QNIVKAVQYA DATA SEQUENCE ARKLQE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.001 0.000 1.274 2 A CA 0.000 52.037 52.037 0.001 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 3 K N 1.534 121.938 120.400 0.006 0.000 2.382 3 K HA 0.228 4.548 4.320 0.000 0.000 0.275 3 K C -0.097 176.505 176.600 0.004 0.000 1.009 3 K CA 0.216 56.509 56.287 0.009 0.000 0.970 3 K CB 0.779 33.290 32.500 0.018 0.000 0.934 3 K HN 0.542 nan 8.250 nan 0.000 0.479 4 K N 3.752 124.151 120.400 -0.001 0.000 2.206 4 K HA 0.279 4.599 4.320 0.000 0.000 0.264 4 K C -0.491 176.105 176.600 -0.006 0.000 0.967 4 K CA -0.581 55.700 56.287 -0.010 0.000 0.844 4 K CB 0.834 33.319 32.500 -0.025 0.000 1.099 4 K HN 0.496 nan 8.250 nan 0.000 0.441 5 I N 6.883 127.453 120.570 -0.001 0.000 2.471 5 I HA 0.143 4.313 4.170 0.000 0.000 0.286 5 I C 0.436 176.549 176.117 -0.007 0.000 1.079 5 I CA -0.079 61.224 61.300 0.006 0.000 1.398 5 I CB 0.209 38.214 38.000 0.010 0.000 1.403 5 I HN 0.503 nan 8.210 nan 0.000 0.530 6 I N 2.006 122.573 120.570 -0.005 0.000 2.994 6 I HA 0.607 4.777 4.170 0.000 0.000 0.306 6 I C -0.937 175.183 176.117 0.005 0.000 1.195 6 I CA -0.545 60.739 61.300 -0.027 0.000 1.001 6 I CB 2.682 40.624 38.000 -0.096 0.000 1.244 6 I HN 0.225 nan 8.210 nan 0.000 0.437 7 T N 3.257 117.812 114.554 0.001 0.000 2.847 7 T HA 0.559 4.909 4.350 0.000 0.000 0.291 7 T C -0.566 174.148 174.700 0.024 0.000 0.998 7 T CA -0.414 61.705 62.100 0.032 0.000 0.967 7 T CB 1.572 70.456 68.868 0.026 0.000 0.954 7 T HN 0.428 nan 8.240 nan 0.000 0.441 8 V N 4.225 124.178 119.914 0.064 0.000 2.513 8 V HA 0.435 4.556 4.120 0.000 0.000 0.299 8 V C 0.002 176.143 176.094 0.079 0.000 1.035 8 V CA -1.161 61.176 62.300 0.062 0.000 0.889 8 V CB 1.679 33.557 31.823 0.091 0.000 0.988 8 V HN 0.770 nan 8.190 nan 0.000 0.440 9 N N 3.421 122.150 118.700 0.048 0.000 2.469 9 N HA 0.314 5.054 4.740 0.000 0.000 0.239 9 N C -0.839 174.692 175.510 0.035 0.000 1.053 9 N CA -0.099 52.973 53.050 0.036 0.000 0.937 9 N CB 1.822 40.321 38.487 0.021 0.000 1.163 9 N HN 0.408 nan 8.380 nan 0.000 0.509 10 V N 3.149 123.085 119.914 0.037 0.000 2.357 10 V HA 0.214 4.334 4.120 0.000 0.000 0.284 10 V C 0.360 176.448 176.094 -0.010 0.000 1.018 10 V CA -0.925 61.386 62.300 0.019 0.000 0.841 10 V CB 0.833 32.677 31.823 0.035 0.000 0.991 10 V HN 0.634 nan 8.190 nan 0.000 0.437 11 N N 3.988 122.670 118.700 -0.030 0.000 2.735 11 N HA -0.212 4.528 4.740 0.000 0.000 0.248 11 N C 1.180 176.675 175.510 -0.025 0.000 1.083 11 N CA 1.462 54.486 53.050 -0.045 0.000 0.703 11 N CB -1.224 37.228 38.487 -0.059 0.000 1.005 11 N HN 1.557 nan 8.380 nan 0.000 0.550 12 G N -1.026 107.767 108.800 -0.012 0.000 2.184 12 G HA2 -0.372 3.588 3.960 0.000 0.000 0.264 12 G HA3 -0.372 3.588 3.960 0.000 0.000 0.264 12 G C -0.023 174.878 174.900 0.001 0.000 0.975 12 G CA 0.930 46.028 45.100 -0.003 0.000 0.642 12 G HN 0.699 nan 8.290 nan 0.000 0.536 13 K N 0.502 120.903 120.400 0.001 0.000 2.292 13 K HA 0.734 5.054 4.320 0.000 0.000 0.257 13 K C 0.451 177.061 176.600 0.017 0.000 0.940 13 K CA -0.209 56.082 56.287 0.005 0.000 0.811 13 K CB 1.261 33.760 32.500 -0.002 0.000 1.120 13 K HN 0.568 nan 8.250 nan 0.000 0.428 14 A N 4.056 126.888 122.820 0.020 0.000 2.454 14 A HA 0.143 4.463 4.320 0.000 0.000 0.260 14 A C -0.603 177.006 177.584 0.042 0.000 1.106 14 A CA -0.062 51.994 52.037 0.031 0.000 0.780 14 A CB 0.323 19.338 19.000 0.025 0.000 1.044 14 A HN 0.641 nan 8.150 nan 0.000 0.498 15 Q N 2.361 122.204 119.800 0.072 0.000 2.413 15 Q HA 0.226 4.566 4.340 0.000 0.000 0.258 15 Q C -0.998 175.081 176.000 0.131 0.000 1.037 15 Q CA 0.023 55.885 55.803 0.099 0.000 0.764 15 Q CB 1.391 30.215 28.738 0.142 0.000 1.217 15 Q HN 0.810 nan 8.270 nan 0.000 0.490 16 E N 2.687 122.940 120.200 0.088 0.000 2.044 16 E HA 0.266 4.616 4.350 0.000 0.000 0.282 16 E C -0.203 176.458 176.600 0.102 0.000 1.031 16 E CA -0.218 56.232 56.400 0.083 0.000 0.824 16 E CB 0.847 30.576 29.700 0.048 0.000 1.076 16 E HN 0.115 nan 8.360 nan 0.000 0.395 17 K N 0.922 121.409 120.400 0.145 0.000 2.466 17 K HA 0.722 5.042 4.320 0.000 0.000 0.260 17 K C -1.090 175.582 176.600 0.120 0.000 1.011 17 K CA -1.159 55.227 56.287 0.166 0.000 0.871 17 K CB 2.157 34.860 32.500 0.339 0.000 1.404 17 K HN 0.379 nan 8.250 nan 0.000 0.450 18 A N 0.915 123.800 122.820 0.108 0.000 2.340 18 A HA 0.596 4.916 4.320 0.000 0.000 0.297 18 A C -0.585 177.048 177.584 0.081 0.000 1.195 18 A CA -0.644 51.434 52.037 0.067 0.000 0.769 18 A CB 0.454 19.480 19.000 0.044 0.000 1.163 18 A HN 0.432 nan 8.150 nan 0.000 0.472 19 V N -0.374 119.578 119.914 0.064 0.000 2.962 19 V HA 0.686 4.806 4.120 0.000 0.000 0.313 19 V C -0.315 175.795 176.094 0.027 0.000 1.099 19 V CA -1.121 61.222 62.300 0.071 0.000 0.971 19 V CB 1.747 33.645 31.823 0.125 0.000 1.028 19 V HN 0.719 nan 8.190 nan 0.000 0.430 20 E N 2.808 123.027 120.200 0.030 0.000 2.413 20 E HA 0.176 4.526 4.350 0.000 0.000 0.263 20 E C -1.880 174.721 176.600 0.001 0.000 1.015 20 E CA -1.615 54.793 56.400 0.013 0.000 0.916 20 E CB 1.191 30.900 29.700 0.016 0.000 0.947 20 E HN 0.559 nan 8.360 nan 0.000 0.440 21 P HA -0.173 nan 4.420 nan 0.000 0.218 21 P C 0.987 178.273 177.300 -0.023 0.000 1.148 21 P CA 1.482 64.565 63.100 -0.029 0.000 0.822 21 P CB 0.100 31.783 31.700 -0.028 0.000 0.784 22 R N -1.473 119.024 120.500 -0.004 0.000 2.323 22 R HA 0.082 4.422 4.340 0.000 0.000 0.198 22 R C -0.044 176.276 176.300 0.034 0.000 0.988 22 R CA 0.421 56.525 56.100 0.008 0.000 1.041 22 R CB -1.268 29.040 30.300 0.012 0.000 0.926 22 R HN -0.039 nan 8.270 nan 0.000 0.476 23 T N 2.706 117.284 114.554 0.039 0.000 2.751 23 T HA 0.127 4.477 4.350 0.000 0.000 0.290 23 T C -0.148 174.610 174.700 0.096 0.000 0.919 23 T CA -0.306 61.849 62.100 0.091 0.000 1.136 23 T CB 0.434 69.366 68.868 0.106 0.000 0.875 23 T HN -0.020 nan 8.240 nan 0.000 0.532 24 L N 4.018 125.336 121.223 0.159 0.000 2.456 24 L HA 0.120 4.460 4.340 0.000 0.000 0.272 24 L C 1.485 178.428 176.870 0.122 0.000 1.189 24 L CA -0.095 54.812 54.840 0.113 0.000 0.846 24 L CB 0.026 42.148 42.059 0.106 0.000 1.111 24 L HN 0.524 nan 8.230 nan 0.000 0.475 25 L N 3.530 124.810 121.223 0.096 0.000 2.081 25 L HA -0.207 4.133 4.340 0.000 0.000 0.212 25 L C 1.974 178.925 176.870 0.136 0.000 1.080 25 L CA 1.590 56.513 54.840 0.139 0.000 0.754 25 L CB -0.649 41.497 42.059 0.145 0.000 0.893 25 L HN 0.717 nan 8.230 nan 0.000 0.433 26 I N -0.696 119.880 120.570 0.010 0.000 2.208 26 I HA -0.330 3.840 4.170 0.000 0.000 0.245 26 I C 2.304 178.375 176.117 -0.076 0.000 1.097 26 I CA 1.877 63.124 61.300 -0.088 0.000 1.363 26 I CB -0.454 37.419 38.000 -0.211 0.000 1.051 26 I HN 0.458 nan 8.210 nan 0.000 0.413 27 H N -1.718 117.412 119.070 0.099 0.000 2.428 27 H HA -0.106 4.450 4.556 0.000 0.000 0.296 27 H C 1.858 177.246 175.328 0.100 0.000 1.062 27 H CA 1.591 57.690 56.048 0.085 0.000 1.350 27 H CB -0.218 29.593 29.762 0.081 0.000 1.403 27 H HN 0.412 nan 8.280 nan 0.000 0.533 28 F N 1.271 121.286 119.950 0.108 0.000 2.102 28 F HA -0.182 4.345 4.527 0.000 0.000 0.298 28 F C 1.784 177.605 175.800 0.034 0.000 1.105 28 F CA 1.270 59.308 58.000 0.062 0.000 1.239 28 F CB -0.377 38.650 39.000 0.045 0.000 0.991 28 F HN 0.013 nan 8.300 nan 0.000 0.474 29 L N -0.145 121.098 121.223 0.033 0.000 2.056 29 L HA -0.176 4.164 4.340 0.000 0.000 0.207 29 L C 2.662 179.463 176.870 -0.115 0.000 1.078 29 L CA 1.507 56.295 54.840 -0.086 0.000 0.749 29 L CB -0.654 41.405 42.059 -0.001 0.000 0.901 29 L HN 0.063 nan 8.230 nan 0.000 0.433 30 R N -0.552 119.922 120.500 -0.043 0.000 2.062 30 R HA -0.069 4.271 4.340 0.000 0.000 0.226 30 R C 2.259 178.548 176.300 -0.019 0.000 1.125 30 R CA 0.852 56.942 56.100 -0.017 0.000 0.966 30 R CB -0.071 30.255 30.300 0.043 0.000 0.861 30 R HN 0.278 nan 8.270 nan 0.000 0.433 31 E N 0.420 120.621 120.200 0.002 0.000 2.086 31 E HA -0.106 4.244 4.350 0.000 0.000 0.190 31 E C 1.668 178.219 176.600 -0.081 0.000 0.975 31 E CA 0.968 57.362 56.400 -0.011 0.000 0.813 31 E CB 0.138 29.861 29.700 0.038 0.000 0.768 31 E HN 0.166 nan 8.360 nan 0.000 0.457 32 E N 0.181 120.271 120.200 -0.183 0.000 2.190 32 E HA 0.103 4.453 4.350 0.000 0.000 0.191 32 E C 1.675 178.095 176.600 -0.301 0.000 0.978 32 E CA 0.392 56.631 56.400 -0.268 0.000 0.839 32 E CB 0.293 29.721 29.700 -0.452 0.000 0.787 32 E HN 0.117 nan 8.360 nan 0.000 0.473 33 L N -0.648 120.374 121.223 -0.336 0.000 2.731 33 L HA 0.315 4.655 4.340 0.000 0.000 0.240 33 L C 0.037 176.820 176.870 -0.145 0.000 1.120 33 L CA -0.019 54.672 54.840 -0.248 0.000 0.913 33 L CB -0.061 41.819 42.059 -0.298 0.000 1.213 33 L HN 0.069 nan 8.230 nan 0.000 0.515 34 N N 0.675 119.305 118.700 -0.118 0.000 2.741 34 N HA -0.189 4.552 4.740 0.000 0.000 0.250 34 N C 0.057 175.525 175.510 -0.070 0.000 1.115 34 N CA 0.051 53.058 53.050 -0.072 0.000 0.724 34 N CB -1.017 37.436 38.487 -0.056 0.000 1.090 34 N HN 0.292 nan 8.380 nan 0.000 0.558 35 L N 1.671 122.840 121.223 -0.090 0.000 2.536 35 L HA 0.123 4.463 4.340 0.000 0.000 0.242 35 L C 1.561 178.376 176.870 -0.092 0.000 1.280 35 L CA -0.027 54.759 54.840 -0.091 0.000 1.221 35 L CB -0.186 41.813 42.059 -0.100 0.000 1.449 35 L HN 0.180 nan 8.230 nan 0.000 0.405 36 T N -4.077 110.438 114.554 -0.065 0.000 3.400 36 T HA -0.009 4.341 4.350 0.000 0.000 0.254 36 T C 1.680 176.313 174.700 -0.113 0.000 1.153 36 T CA 0.401 62.477 62.100 -0.041 0.000 1.012 36 T CB 0.175 69.059 68.868 0.026 0.000 0.994 36 T HN 0.538 nan 8.240 nan 0.000 0.555 37 G N 1.524 110.199 108.800 -0.209 0.000 2.394 37 G HA2 0.307 4.267 3.960 0.000 0.000 0.214 37 G HA3 0.307 4.267 3.960 0.000 0.000 0.214 37 G C 0.806 175.270 174.900 -0.725 0.000 1.176 37 G CA 0.032 44.913 45.100 -0.366 0.000 0.786 37 G HN 0.845 nan 8.290 nan 0.000 0.533 38 A N 0.185 122.726 122.820 -0.466 0.000 2.511 38 A HA 0.510 4.830 4.320 0.000 0.000 0.242 38 A C -0.324 176.971 177.584 -0.482 0.000 1.069 38 A CA 0.017 51.791 52.037 -0.439 0.000 0.763 38 A CB -0.102 18.760 19.000 -0.230 0.000 1.001 38 A HN 0.615 nan 8.150 nan 0.000 0.498 39 H N -0.070 118.820 119.070 -0.300 0.000 2.797 39 H HA 0.638 5.194 4.556 0.000 0.000 0.362 39 H C -0.880 174.330 175.328 -0.197 0.000 1.183 39 H CA -0.882 54.932 56.048 -0.390 0.000 1.197 39 H CB 1.786 30.884 29.762 -1.108 0.000 1.835 39 H HN 0.549 nan 8.280 nan 0.000 0.567 40 I N 1.000 121.644 120.570 0.123 0.000 2.362 40 I HA 0.267 4.437 4.170 0.000 0.000 0.289 40 I C 0.617 176.915 176.117 0.302 0.000 0.994 40 I CA 0.007 61.398 61.300 0.152 0.000 1.158 40 I CB 1.721 39.798 38.000 0.129 0.000 1.315 40 I HN 0.874 nan 8.210 nan 0.000 0.451 41 G N 4.780 113.724 108.800 0.239 0.000 3.274 41 G HA2 0.326 4.286 3.960 0.000 0.000 0.250 41 G HA3 0.326 4.286 3.960 0.000 0.000 0.250 41 G C 0.022 175.015 174.900 0.155 0.000 1.024 41 G CA 0.214 45.471 45.100 0.261 0.000 0.840 41 G HN 0.722 nan 8.290 nan 0.000 0.522 42 C N -1.173 118.205 119.300 0.130 0.000 3.249 42 C HA 0.725 5.185 4.460 0.000 0.000 0.350 42 C C -0.023 175.027 174.990 0.100 0.000 1.431 42 C CA -0.186 58.898 59.018 0.110 0.000 1.209 42 C CB 1.765 29.582 27.740 0.128 0.000 1.546 42 C HN 0.215 nan 8.230 nan 0.000 0.450 43 E N -0.182 120.077 120.200 0.098 0.000 2.660 43 E HA 0.121 4.471 4.350 0.000 0.000 0.216 43 E C 0.595 177.249 176.600 0.090 0.000 0.986 43 E CA 0.812 57.264 56.400 0.087 0.000 1.037 43 E CB -0.190 29.557 29.700 0.078 0.000 1.041 43 E HN 0.985 nan 8.360 nan 0.000 0.480 44 T N -2.166 112.464 114.554 0.128 0.000 3.132 44 T HA 0.222 4.572 4.350 0.000 0.000 0.274 44 T C 0.409 175.136 174.700 0.046 0.000 1.011 44 T CA 0.204 62.393 62.100 0.148 0.000 0.899 44 T CB -0.120 68.929 68.868 0.303 0.000 1.089 44 T HN 0.008 nan 8.240 nan 0.000 0.543 45 S N 0.490 116.206 115.700 0.026 0.000 3.586 45 S HA -0.200 4.270 4.470 0.000 0.000 0.309 45 S C 0.552 175.073 174.600 -0.133 0.000 1.195 45 S CA 1.177 59.343 58.200 -0.058 0.000 0.895 45 S CB -2.195 60.945 63.200 -0.099 0.000 0.983 45 S HN 0.872 nan 8.310 nan 0.000 0.563 46 H N -0.320 118.769 119.070 0.032 0.000 2.439 46 H HA 0.108 4.664 4.556 0.000 0.000 0.299 46 H C 2.489 177.842 175.328 0.040 0.000 1.033 46 H CA 1.252 57.319 56.048 0.032 0.000 1.348 46 H CB -0.311 29.471 29.762 0.034 0.000 1.449 46 H HN 0.724 nan 8.280 nan 0.000 0.544 47 C N -0.087 119.321 119.300 0.180 0.000 2.429 47 C HA 0.178 4.638 4.460 0.000 0.000 0.277 47 C C 2.362 177.412 174.990 0.099 0.000 1.262 47 C CA 0.758 59.859 59.018 0.139 0.000 1.733 47 C CB -0.852 26.974 27.740 0.143 0.000 2.010 47 C HN 0.760 nan 8.230 nan 0.000 0.483 48 G N 0.100 108.938 108.800 0.064 0.000 2.159 48 G HA2 -0.080 3.880 3.960 0.000 0.000 0.256 48 G HA3 -0.080 3.880 3.960 0.000 0.000 0.256 48 G C 1.118 176.024 174.900 0.010 0.000 0.977 48 G CA 0.866 45.984 45.100 0.030 0.000 0.652 48 G HN 1.580 nan 8.290 nan 0.000 0.531 49 A N -0.239 122.594 122.820 0.022 0.000 2.125 49 A HA 0.158 4.478 4.320 0.000 0.000 0.219 49 A C 2.466 179.991 177.584 -0.099 0.000 1.156 49 A CA 2.372 54.392 52.037 -0.028 0.000 0.671 49 A CB -0.844 18.158 19.000 0.003 0.000 0.794 49 A HN 1.796 nan 8.150 nan 0.000 0.459 50 C N -2.481 116.779 119.300 -0.067 0.000 2.791 50 C HA 0.305 4.765 4.460 0.000 0.000 0.270 50 C C 0.865 175.803 174.990 -0.087 0.000 1.257 50 C CA -0.364 58.600 59.018 -0.090 0.000 1.699 50 C CB -1.967 25.736 27.740 -0.062 0.000 1.904 50 C HN 0.318 nan 8.230 nan 0.000 0.603 51 T N 3.225 117.733 114.554 -0.075 0.000 2.831 51 T HA 0.389 4.739 4.350 0.000 0.000 0.291 51 T C 0.259 174.906 174.700 -0.088 0.000 0.981 51 T CA 0.829 62.889 62.100 -0.067 0.000 1.174 51 T CB 0.235 69.075 68.868 -0.046 0.000 0.929 51 T HN 0.843 nan 8.240 nan 0.000 0.532 52 V N 0.597 120.462 119.914 -0.081 0.000 3.102 52 V HA 0.666 4.786 4.120 0.000 0.000 0.312 52 V C -0.746 175.306 176.094 -0.070 0.000 1.135 52 V CA -1.490 60.756 62.300 -0.090 0.000 1.022 52 V CB 2.396 34.166 31.823 -0.087 0.000 1.056 52 V HN 0.634 nan 8.190 nan 0.000 0.436 53 D N 1.307 121.669 120.400 -0.062 0.000 2.359 53 D HA 0.580 5.220 4.640 0.000 0.000 0.230 53 D C -0.633 175.644 176.300 -0.039 0.000 1.118 53 D CA -0.151 53.836 54.000 -0.022 0.000 0.844 53 D CB 0.715 41.541 40.800 0.042 0.000 1.059 53 D HN 0.640 nan 8.370 nan 0.000 0.493 54 I N 3.316 123.850 120.570 -0.060 0.000 2.389 54 I HA 0.184 4.355 4.170 0.000 0.000 0.288 54 I C -0.245 175.842 176.117 -0.049 0.000 0.999 54 I CA -0.783 60.469 61.300 -0.079 0.000 1.129 54 I CB 1.707 39.599 38.000 -0.180 0.000 1.288 54 I HN 0.382 nan 8.210 nan 0.000 0.444 55 D N 5.582 125.968 120.400 -0.023 0.000 2.686 55 D HA -0.206 4.434 4.640 0.000 0.000 0.235 55 D C 1.130 177.430 176.300 -0.001 0.000 1.160 55 D CA 1.532 55.528 54.000 -0.007 0.000 0.645 55 D CB -0.868 39.927 40.800 -0.009 0.000 1.039 55 D HN 1.174 nan 8.370 nan 0.000 0.423 56 G N -0.443 108.365 108.800 0.013 0.000 2.159 56 G HA2 -0.358 3.602 3.960 0.000 0.000 0.256 56 G HA3 -0.358 3.602 3.960 0.000 0.000 0.256 56 G C 0.305 175.213 174.900 0.014 0.000 0.977 56 G CA 0.571 45.683 45.100 0.020 0.000 0.652 56 G HN 0.570 nan 8.290 nan 0.000 0.531 57 R N -0.343 120.159 120.500 0.003 0.000 2.795 57 R HA 0.603 4.943 4.340 0.000 0.000 0.275 57 R C -0.524 175.772 176.300 -0.005 0.000 0.981 57 R CA -0.627 55.473 56.100 -0.001 0.000 0.917 57 R CB 1.565 31.856 30.300 -0.015 0.000 1.202 57 R HN 0.122 nan 8.270 nan 0.000 0.469 58 S N 1.283 116.988 115.700 0.009 0.000 2.505 58 S HA 0.323 4.793 4.470 0.000 0.000 0.276 58 S C -0.411 174.171 174.600 -0.030 0.000 1.274 58 S CA -0.445 57.757 58.200 0.003 0.000 1.053 58 S CB 0.771 63.990 63.200 0.030 0.000 0.919 58 S HN 0.230 nan 8.310 nan 0.000 0.490 59 V N 4.295 124.174 119.914 -0.058 0.000 2.841 59 V HA 0.350 4.470 4.120 0.000 0.000 0.310 59 V C -0.431 175.621 176.094 -0.069 0.000 1.090 59 V CA -1.089 61.160 62.300 -0.084 0.000 0.930 59 V CB 2.218 33.931 31.823 -0.183 0.000 1.014 59 V HN 0.709 nan 8.190 nan 0.000 0.425 60 K N 2.024 122.397 120.400 -0.045 0.000 2.262 60 K HA 0.170 4.490 4.320 0.000 0.000 0.288 60 K C 1.274 177.865 176.600 -0.016 0.000 1.090 60 K CA 0.220 56.489 56.287 -0.030 0.000 0.918 60 K CB 0.770 33.259 32.500 -0.018 0.000 1.139 60 K HN 0.883 nan 8.250 nan 0.000 0.462 61 S N 0.525 116.208 115.700 -0.029 0.000 2.493 61 S HA -0.179 4.291 4.470 0.000 0.000 0.243 61 S C 1.918 176.524 174.600 0.011 0.000 0.991 61 S CA 1.122 59.322 58.200 -0.000 0.000 0.957 61 S CB -0.768 62.420 63.200 -0.019 0.000 0.756 61 S HN 0.822 nan 8.310 nan 0.000 0.521 62 C N 0.084 119.376 119.300 -0.014 0.000 2.562 62 C HA 0.342 4.802 4.460 0.000 0.000 0.266 62 C C 1.337 176.337 174.990 0.016 0.000 1.382 62 C CA 0.017 59.019 59.018 -0.026 0.000 1.742 62 C CB -1.667 26.055 27.740 -0.030 0.000 1.812 62 C HN 0.480 nan 8.230 nan 0.000 0.559 63 T N 0.559 115.138 114.554 0.041 0.000 3.415 63 T HA 0.310 4.660 4.350 0.000 0.000 0.282 63 T C -0.533 174.233 174.700 0.110 0.000 1.007 63 T CA 0.109 62.239 62.100 0.050 0.000 0.958 63 T CB -0.536 68.349 68.868 0.027 0.000 1.171 63 T HN 0.735 nan 8.240 nan 0.000 0.500 64 H N 0.598 119.658 119.070 -0.017 0.000 3.038 64 H HA 0.438 4.994 4.556 0.000 0.000 0.362 64 H C -1.485 173.830 175.328 -0.021 0.000 1.167 64 H CA -0.639 55.396 56.048 -0.021 0.000 1.197 64 H CB 1.513 31.261 29.762 -0.024 0.000 1.840 64 H HN 0.136 nan 8.280 nan 0.000 0.540 65 L N 3.265 124.274 121.223 -0.357 0.000 2.334 65 L HA 0.336 4.676 4.340 0.000 0.000 0.277 65 L C 1.582 178.349 176.870 -0.172 0.000 1.075 65 L CA -0.180 54.541 54.840 -0.198 0.000 0.804 65 L CB 1.381 43.323 42.059 -0.196 0.000 1.174 65 L HN 0.744 nan 8.230 nan 0.000 0.438 66 A N 2.888 125.627 122.820 -0.135 0.000 1.933 66 A HA -0.119 4.201 4.320 0.000 0.000 0.218 66 A C 1.994 179.405 177.584 -0.288 0.000 1.175 66 A CA 1.492 53.360 52.037 -0.283 0.000 0.628 66 A CB -0.418 18.284 19.000 -0.496 0.000 0.814 66 A HN 0.579 nan 8.150 nan 0.000 0.444 67 V N 0.025 119.812 119.914 -0.212 0.000 3.026 67 V HA -0.213 3.907 4.120 0.000 0.000 0.265 67 V C 1.994 178.004 176.094 -0.139 0.000 1.121 67 V CA 2.056 64.257 62.300 -0.164 0.000 1.142 67 V CB -0.636 31.118 31.823 -0.115 0.000 0.730 67 V HN 0.707 nan 8.190 nan 0.000 0.503 68 Q N -2.171 117.530 119.800 -0.164 0.000 2.319 68 Q HA 0.075 4.415 4.340 0.000 0.000 0.202 68 Q C 1.400 177.387 176.000 -0.022 0.000 0.896 68 Q CA 0.344 56.067 55.803 -0.134 0.000 0.942 68 Q CB 0.280 28.833 28.738 -0.308 0.000 1.083 68 Q HN 0.647 nan 8.270 nan 0.000 0.510 69 C N 1.030 120.306 119.300 -0.039 0.000 2.881 69 C HA 0.141 4.601 4.460 0.000 0.000 0.290 69 C C 0.441 175.404 174.990 -0.045 0.000 1.362 69 C CA -0.897 58.118 59.018 -0.005 0.000 1.757 69 C CB -0.934 26.801 27.740 -0.009 0.000 2.265 69 C HN 0.318 nan 8.230 nan 0.000 0.600 70 D N 1.029 121.395 120.400 -0.057 0.000 2.356 70 D HA 0.366 5.006 4.640 0.000 0.000 0.272 70 D C 1.310 177.599 176.300 -0.020 0.000 1.337 70 D CA 1.840 55.813 54.000 -0.046 0.000 0.970 70 D CB -0.176 40.596 40.800 -0.046 0.000 1.092 70 D HN 0.602 nan 8.370 nan 0.000 0.516 71 G N 2.504 111.298 108.800 -0.010 0.000 2.176 71 G HA2 -0.232 3.728 3.960 0.000 0.000 0.232 71 G HA3 -0.232 3.728 3.960 0.000 0.000 0.232 71 G C 0.612 175.514 174.900 0.004 0.000 0.986 71 G CA 0.198 45.298 45.100 -0.000 0.000 0.643 71 G HN 0.581 nan 8.290 nan 0.000 0.522 72 S N 0.576 116.279 115.700 0.004 0.000 2.600 72 S HA 0.489 4.959 4.470 0.000 0.000 0.265 72 S C 0.106 174.711 174.600 0.009 0.000 1.325 72 S CA -0.239 57.966 58.200 0.008 0.000 1.002 72 S CB 1.101 64.308 63.200 0.013 0.000 0.921 72 S HN 0.312 nan 8.310 nan 0.000 0.554 73 E N 1.828 122.031 120.200 0.005 0.000 2.063 73 E HA 0.320 4.670 4.350 0.000 0.000 0.265 73 E C -1.165 175.432 176.600 -0.004 0.000 0.919 73 E CA -0.260 56.143 56.400 0.005 0.000 0.756 73 E CB 1.258 30.963 29.700 0.008 0.000 1.120 73 E HN 0.211 nan 8.360 nan 0.000 0.414 74 V N 4.460 124.373 119.914 -0.003 0.000 2.427 74 V HA 0.391 4.512 4.120 0.000 0.000 0.286 74 V C 0.175 176.247 176.094 -0.037 0.000 1.034 74 V CA -0.670 61.620 62.300 -0.016 0.000 0.893 74 V CB 1.654 33.483 31.823 0.009 0.000 0.982 74 V HN 0.524 nan 8.190 nan 0.000 0.452 75 L N 4.920 126.103 121.223 -0.068 0.000 2.333 75 L HA 0.681 5.021 4.340 0.000 0.000 0.280 75 L C 0.258 177.036 176.870 -0.152 0.000 1.004 75 L CA -0.055 54.710 54.840 -0.126 0.000 0.820 75 L CB 2.222 44.178 42.059 -0.172 0.000 1.247 75 L HN 0.913 nan 8.230 nan 0.000 0.416 76 T N -0.418 114.039 114.554 -0.162 0.000 2.940 76 T HA 0.215 4.565 4.350 0.000 0.000 0.288 76 T C 0.867 175.441 174.700 -0.210 0.000 1.045 76 T CA -0.591 61.408 62.100 -0.169 0.000 1.018 76 T CB 1.814 70.602 68.868 -0.133 0.000 1.151 76 T HN 0.203 nan 8.240 nan 0.000 0.529 77 V N 0.806 120.593 119.914 -0.212 0.000 2.469 77 V HA -0.136 3.984 4.120 0.000 0.000 0.251 77 V C 2.206 178.193 176.094 -0.179 0.000 1.064 77 V CA 2.240 64.410 62.300 -0.217 0.000 1.066 77 V CB -1.054 30.639 31.823 -0.216 0.000 0.667 77 V HN 0.969 nan 8.190 nan 0.000 0.461 78 E N 0.334 120.442 120.200 -0.152 0.000 2.463 78 E HA -0.028 4.322 4.350 0.000 0.000 0.201 78 E C 1.769 178.303 176.600 -0.110 0.000 1.045 78 E CA 0.987 57.317 56.400 -0.117 0.000 0.872 78 E CB -0.384 29.256 29.700 -0.100 0.000 0.797 78 E HN 0.661 nan 8.360 nan 0.000 0.538 79 G N -0.777 107.939 108.800 -0.141 0.000 3.324 79 G HA2 0.111 4.071 3.960 0.000 0.000 0.251 79 G HA3 0.111 4.071 3.960 0.000 0.000 0.251 79 G C 1.048 175.848 174.900 -0.166 0.000 1.072 79 G CA -0.310 44.710 45.100 -0.134 0.000 0.787 79 G HN 0.107 nan 8.290 nan 0.000 0.537 80 L N 0.643 121.746 121.223 -0.200 0.000 2.072 80 L HA 0.178 4.518 4.340 0.000 0.000 0.205 80 L C 2.119 178.968 176.870 -0.035 0.000 1.079 80 L CA 0.456 55.163 54.840 -0.222 0.000 0.752 80 L CB -0.371 41.523 42.059 -0.275 0.000 0.906 80 L HN 0.240 nan 8.230 nan 0.000 0.436 81 A N 0.463 123.274 122.820 -0.016 0.000 2.425 81 A HA 0.158 4.478 4.320 0.000 0.000 0.242 81 A C -0.154 177.445 177.584 0.025 0.000 1.077 81 A CA 0.082 52.136 52.037 0.029 0.000 0.781 81 A CB -0.006 18.997 19.000 0.004 0.000 1.020 81 A HN 0.389 nan 8.150 nan 0.000 0.494 82 N N -0.194 118.530 118.700 0.041 0.000 2.461 82 N HA 0.342 5.082 4.740 0.000 0.000 0.284 82 N C -0.364 175.160 175.510 0.023 0.000 1.049 82 N CA -0.378 52.691 53.050 0.032 0.000 0.889 82 N CB 0.747 39.264 38.487 0.050 0.000 1.365 82 N HN 0.728 nan 8.380 nan 0.000 0.499 83 K N 3.080 123.488 120.400 0.013 0.000 3.069 83 K HA -0.248 4.072 4.320 0.000 0.000 0.267 83 K C 0.682 177.286 176.600 0.008 0.000 1.082 83 K CA 1.171 57.463 56.287 0.009 0.000 0.782 83 K CB -1.529 30.978 32.500 0.012 0.000 1.230 83 K HN 1.023 nan 8.250 nan 0.000 0.488 84 G N -1.654 107.150 108.800 0.006 0.000 2.299 84 G HA2 -0.304 3.656 3.960 0.000 0.000 0.237 84 G HA3 -0.304 3.656 3.960 0.000 0.000 0.237 84 G C 0.079 174.985 174.900 0.010 0.000 1.027 84 G CA 0.056 45.157 45.100 0.002 0.000 0.619 84 G HN 0.415 nan 8.290 nan 0.000 0.513 85 V N 3.273 123.200 119.914 0.021 0.000 2.479 85 V HA 0.384 4.504 4.120 0.000 0.000 0.281 85 V C 1.362 177.485 176.094 0.049 0.000 1.031 85 V CA -0.179 62.141 62.300 0.033 0.000 1.038 85 V CB 1.049 32.892 31.823 0.034 0.000 0.981 85 V HN 0.402 nan 8.190 nan 0.000 0.478 86 L N 5.239 126.496 121.223 0.056 0.000 2.490 86 L HA 0.164 4.504 4.340 0.000 0.000 0.274 86 L C 0.982 177.930 176.870 0.129 0.000 1.201 86 L CA 0.013 54.904 54.840 0.085 0.000 0.869 86 L CB -0.014 42.095 42.059 0.084 0.000 1.123 86 L HN 0.677 nan 8.230 nan 0.000 0.484 87 H N 2.455 121.563 119.070 0.063 0.000 2.790 87 H HA 0.034 4.590 4.556 0.000 0.000 0.358 87 H C 0.842 176.253 175.328 0.138 0.000 1.103 87 H CA 0.299 56.405 56.048 0.096 0.000 1.426 87 H CB 1.505 31.322 29.762 0.091 0.000 1.424 87 H HN 0.804 nan 8.280 nan 0.000 0.599 88 A N 4.565 127.253 122.820 -0.220 0.000 1.997 88 A HA -0.175 4.145 4.320 0.000 0.000 0.221 88 A C 2.548 180.314 177.584 0.303 0.000 1.172 88 A CA 1.920 53.981 52.037 0.040 0.000 0.645 88 A CB -0.736 18.213 19.000 -0.085 0.000 0.813 88 A HN 0.529 nan 8.150 nan 0.000 0.454 89 V N -0.661 119.564 119.914 0.518 0.000 2.453 89 V HA -0.254 3.866 4.120 0.000 0.000 0.247 89 V C 2.571 178.876 176.094 0.351 0.000 1.048 89 V CA 2.140 64.721 62.300 0.470 0.000 1.049 89 V CB -0.653 31.428 31.823 0.431 0.000 0.672 89 V HN 0.670 nan 8.190 nan 0.000 0.457 90 Q N -0.436 119.528 119.800 0.272 0.000 2.123 90 Q HA -0.205 4.135 4.340 0.000 0.000 0.199 90 Q C 2.303 178.452 176.000 0.248 0.000 0.966 90 Q CA 1.558 57.465 55.803 0.174 0.000 0.845 90 Q CB -0.099 28.702 28.738 0.105 0.000 0.907 90 Q HN 0.684 nan 8.270 nan 0.000 0.439 91 E N 0.132 120.488 120.200 0.259 0.000 2.106 91 E HA -0.159 4.191 4.350 0.000 0.000 0.192 91 E C 1.967 178.647 176.600 0.132 0.000 0.984 91 E CA 1.041 57.594 56.400 0.256 0.000 0.806 91 E CB -0.129 29.742 29.700 0.284 0.000 0.750 91 E HN 0.410 nan 8.360 nan 0.000 0.458 92 G N 0.180 109.122 108.800 0.236 0.000 2.421 92 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 92 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 92 G C 1.195 176.132 174.900 0.060 0.000 1.171 92 G CA 0.583 45.752 45.100 0.115 0.000 0.775 92 G HN 0.230 nan 8.290 nan 0.000 0.543 93 F N -0.658 119.320 119.950 0.047 0.000 2.293 93 F HA 0.092 4.619 4.527 0.000 0.000 0.300 93 F C 2.231 178.079 175.800 0.079 0.000 1.086 93 F CA 0.258 58.290 58.000 0.053 0.000 1.375 93 F CB -0.441 38.605 39.000 0.076 0.000 1.045 93 F HN 0.233 nan 8.300 nan 0.000 0.516 94 Y N 1.213 121.581 120.300 0.113 0.000 2.176 94 Y HA -0.088 4.462 4.550 0.000 0.000 0.291 94 Y C 2.200 178.076 175.900 -0.039 0.000 1.122 94 Y CA 1.480 59.609 58.100 0.048 0.000 1.128 94 Y CB -0.515 37.968 38.460 0.039 0.000 1.005 94 Y HN -0.242 nan 8.280 nan 0.000 0.509 95 K N 0.313 120.490 120.400 -0.372 0.000 2.147 95 K HA -0.120 4.200 4.320 0.000 0.000 0.205 95 K C 1.359 177.743 176.600 -0.360 0.000 1.049 95 K CA 1.359 57.321 56.287 -0.542 0.000 0.936 95 K CB -0.197 31.848 32.500 -0.759 0.000 0.722 95 K HN 0.444 nan 8.250 nan 0.000 0.446 96 E N 0.070 120.103 120.200 -0.279 0.000 2.463 96 E HA -0.047 4.303 4.350 0.000 0.000 0.193 96 E C -0.441 176.131 176.600 -0.046 0.000 1.041 96 E CA -0.102 56.202 56.400 -0.161 0.000 0.879 96 E CB -0.439 29.156 29.700 -0.175 0.000 0.997 96 E HN 0.286 nan 8.360 nan 0.000 0.478 97 H N -0.091 118.897 119.070 -0.136 0.000 2.756 97 H HA -0.161 4.395 4.556 0.000 0.000 0.315 97 H C 0.862 176.147 175.328 -0.071 0.000 1.210 97 H CA 0.595 56.602 56.048 -0.069 0.000 1.150 97 H CB -1.673 28.049 29.762 -0.067 0.000 1.463 97 H HN 0.254 nan 8.280 nan 0.000 0.427 98 G N 0.637 109.335 108.800 -0.171 0.000 3.262 98 G HA2 0.415 4.376 3.960 0.000 0.000 0.228 98 G HA3 0.415 4.376 3.960 0.000 0.000 0.228 98 G C 0.338 175.200 174.900 -0.064 0.000 1.197 98 G CA 0.296 45.218 45.100 -0.296 0.000 0.819 98 G HN 0.674 nan 8.290 nan 0.000 0.531 99 L N -4.874 116.304 121.223 -0.076 0.000 2.556 99 L HA 0.655 4.995 4.340 0.000 0.000 0.257 99 L C -0.207 176.656 176.870 -0.011 0.000 0.955 99 L CA -1.055 53.801 54.840 0.026 0.000 0.850 99 L CB 1.385 43.551 42.059 0.177 0.000 1.398 99 L HN -0.060 nan 8.230 nan 0.000 0.412 100 Q N 0.953 120.762 119.800 0.015 0.000 2.435 100 Q HA 0.097 4.437 4.340 0.000 0.000 0.180 100 Q C 1.790 177.837 176.000 0.078 0.000 0.699 100 Q CA 0.839 56.678 55.803 0.060 0.000 0.805 100 Q CB 0.267 29.016 28.738 0.018 0.000 1.157 100 Q HN 0.973 nan 8.270 nan 0.000 0.570 101 C N 0.065 119.402 119.300 0.062 0.000 2.446 101 C HA 0.355 4.816 4.460 0.000 0.000 0.279 101 C C 1.696 176.758 174.990 0.120 0.000 1.366 101 C CA 0.489 59.551 59.018 0.072 0.000 1.763 101 C CB -1.081 26.685 27.740 0.044 0.000 1.929 101 C HN 0.858 nan 8.230 nan 0.000 0.509 102 G N -0.591 108.290 108.800 0.136 0.000 2.148 102 G HA2 -0.332 3.628 3.960 0.000 0.000 0.254 102 G HA3 -0.332 3.628 3.960 0.000 0.000 0.254 102 G C 0.276 175.310 174.900 0.223 0.000 0.981 102 G CA 0.470 45.664 45.100 0.157 0.000 0.670 102 G HN 0.579 nan 8.290 nan 0.000 0.528 103 F N 0.835 120.821 119.950 0.061 0.000 2.234 103 F HA 0.047 4.574 4.527 0.000 0.000 0.296 103 F C 2.796 178.719 175.800 0.205 0.000 1.089 103 F CA 2.069 60.113 58.000 0.074 0.000 1.343 103 F CB -0.231 38.733 39.000 -0.060 0.000 1.040 103 F HN 0.578 nan 8.300 nan 0.000 0.498 104 C N -1.712 117.709 119.300 0.202 0.000 2.594 104 C HA 0.108 4.568 4.460 0.000 0.000 0.265 104 C C 2.430 177.447 174.990 0.044 0.000 1.351 104 C CA 0.614 59.699 59.018 0.111 0.000 1.744 104 C CB -1.529 26.294 27.740 0.140 0.000 1.890 104 C HN 0.372 nan 8.230 nan 0.000 0.551 105 T N 3.096 117.679 114.554 0.050 0.000 2.635 105 T HA -0.115 4.235 4.350 0.000 0.000 0.267 105 T C -0.300 174.301 174.700 -0.164 0.000 1.040 105 T CA 2.588 64.669 62.100 -0.032 0.000 1.156 105 T CB -1.527 67.353 68.868 0.021 0.000 0.863 105 T HN 0.426 nan 8.240 nan 0.000 0.430 106 P HA -0.057 nan 4.420 nan 0.000 0.215 106 P C 1.756 178.924 177.300 -0.221 0.000 1.153 106 P CA 1.318 64.270 63.100 -0.246 0.000 0.853 106 P CB -0.498 30.980 31.700 -0.369 0.000 0.788 107 G N -1.082 107.611 108.800 -0.178 0.000 2.402 107 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 107 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 107 G C 1.476 176.323 174.900 -0.089 0.000 1.162 107 G CA 0.677 45.705 45.100 -0.121 0.000 0.777 107 G HN 0.104 nan 8.290 nan 0.000 0.539 108 M N 0.173 119.721 119.600 -0.087 0.000 2.117 108 M HA 0.082 4.562 4.480 0.000 0.000 0.262 108 M C 2.664 178.846 176.300 -0.196 0.000 1.065 108 M CA 0.973 56.237 55.300 -0.060 0.000 1.114 108 M CB -0.944 31.673 32.600 0.028 0.000 1.361 108 M HN 0.202 nan 8.290 nan 0.000 0.408 109 L N -0.634 120.364 121.223 -0.376 0.000 2.017 109 L HA -0.242 4.098 4.340 0.000 0.000 0.208 109 L C 2.596 179.372 176.870 -0.157 0.000 1.073 109 L CA 0.940 55.552 54.840 -0.380 0.000 0.745 109 L CB -0.616 41.205 42.059 -0.398 0.000 0.894 109 L HN 0.258 nan 8.230 nan 0.000 0.432 110 M N -0.545 118.967 119.600 -0.146 0.000 2.159 110 M HA -0.193 4.287 4.480 0.000 0.000 0.263 110 M C 2.376 178.705 176.300 0.047 0.000 1.063 110 M CA 1.584 56.833 55.300 -0.085 0.000 1.110 110 M CB -1.228 31.300 32.600 -0.120 0.000 1.374 110 M HN 0.138 nan 8.290 nan 0.000 0.411 111 R N 0.859 121.376 120.500 0.028 0.000 2.066 111 R HA 0.039 4.379 4.340 0.000 0.000 0.232 111 R C 2.125 178.521 176.300 0.160 0.000 1.131 111 R CA 2.029 58.176 56.100 0.078 0.000 0.955 111 R CB -0.961 29.363 30.300 0.040 0.000 0.851 111 R HN 0.278 nan 8.270 nan 0.000 0.432 112 A N -0.302 122.613 122.820 0.158 0.000 1.940 112 A HA -0.216 4.104 4.320 0.000 0.000 0.219 112 A C 2.187 179.937 177.584 0.278 0.000 1.176 112 A CA 1.623 53.821 52.037 0.268 0.000 0.631 112 A CB -1.082 18.088 19.000 0.283 0.000 0.814 112 A HN 0.625 nan 8.150 nan 0.000 0.446 113 Y N 0.449 120.785 120.300 0.061 0.000 2.165 113 Y HA -0.266 4.284 4.550 0.000 0.000 0.286 113 Y C 2.462 178.392 175.900 0.050 0.000 1.155 113 Y CA 2.559 60.663 58.100 0.007 0.000 1.164 113 Y CB -0.207 38.149 38.460 -0.174 0.000 0.978 113 Y HN 0.283 nan 8.280 nan 0.000 0.513 114 R N -0.010 120.536 120.500 0.076 0.000 2.075 114 R HA -0.100 4.240 4.340 0.000 0.000 0.226 114 R C 2.084 178.397 176.300 0.021 0.000 1.114 114 R CA 1.585 57.672 56.100 -0.022 0.000 0.972 114 R CB -1.519 28.839 30.300 0.096 0.000 0.869 114 R HN 0.434 nan 8.270 nan 0.000 0.437 115 F N 0.389 120.333 119.950 -0.010 0.000 2.120 115 F HA -0.162 4.365 4.527 0.000 0.000 0.300 115 F C 1.433 177.227 175.800 -0.010 0.000 1.095 115 F CA 1.317 59.318 58.000 0.002 0.000 1.249 115 F CB -0.392 38.629 39.000 0.035 0.000 0.995 115 F HN 0.076 nan 8.300 nan 0.000 0.480 116 L N 0.247 121.401 121.223 -0.115 0.000 2.353 116 L HA -0.158 4.182 4.340 0.000 0.000 0.220 116 L C 2.203 178.934 176.870 -0.232 0.000 1.133 116 L CA 1.505 56.223 54.840 -0.204 0.000 0.798 116 L CB -1.217 40.844 42.059 0.004 0.000 0.922 116 L HN 0.355 nan 8.230 nan 0.000 0.445 117 Q N -1.360 118.304 119.800 -0.226 0.000 2.297 117 Q HA -0.066 4.274 4.340 0.000 0.000 0.203 117 Q C 1.869 177.758 176.000 -0.186 0.000 0.931 117 Q CA 0.631 56.315 55.803 -0.198 0.000 0.885 117 Q CB 0.210 28.821 28.738 -0.212 0.000 0.991 117 Q HN 0.554 nan 8.270 nan 0.000 0.498 118 E N 0.805 120.880 120.200 -0.209 0.000 2.107 118 E HA -0.082 4.268 4.350 0.000 0.000 0.191 118 E C 0.518 176.971 176.600 -0.245 0.000 0.982 118 E CA 0.584 56.877 56.400 -0.178 0.000 0.809 118 E CB 0.170 29.799 29.700 -0.118 0.000 0.756 118 E HN 0.020 nan 8.360 nan 0.000 0.459 119 N N -0.381 118.059 118.700 -0.433 0.000 2.640 119 N HA 0.127 4.867 4.740 0.000 0.000 0.262 119 N C -2.510 172.758 175.510 -0.404 0.000 1.174 119 N CA -1.890 50.903 53.050 -0.427 0.000 0.791 119 N CB 1.362 39.507 38.487 -0.571 0.000 1.279 119 N HN -0.272 nan 8.380 nan 0.000 0.535 120 P HA -0.030 nan 4.420 nan 0.000 0.217 120 P C -0.313 176.922 177.300 -0.110 0.000 1.150 120 P CA 1.159 64.167 63.100 -0.154 0.000 0.832 120 P CB 0.151 31.786 31.700 -0.108 0.000 0.787 121 N N -1.336 117.307 118.700 -0.095 0.000 2.886 121 N HA 0.180 4.920 4.740 0.000 0.000 0.285 121 N C -2.816 172.679 175.510 -0.025 0.000 1.706 121 N CA -1.584 51.438 53.050 -0.047 0.000 0.904 121 N CB 0.233 38.699 38.487 -0.035 0.000 1.224 121 N HN 0.132 nan 8.380 nan 0.000 0.488 122 P HA 0.123 nan 4.420 nan 0.000 0.279 122 P C 0.438 177.798 177.300 0.099 0.000 1.239 122 P CA 0.111 63.261 63.100 0.083 0.000 0.789 122 P CB 1.231 33.067 31.700 0.227 0.000 0.933 123 T N -1.352 113.257 114.554 0.091 0.000 2.788 123 T HA 0.091 4.441 4.350 0.000 0.000 0.280 123 T C 1.253 176.000 174.700 0.079 0.000 0.984 123 T CA -0.348 61.792 62.100 0.067 0.000 0.972 123 T CB 0.895 69.792 68.868 0.048 0.000 1.039 123 T HN 0.527 nan 8.240 nan 0.000 0.530 124 E N 0.430 120.662 120.200 0.053 0.000 2.058 124 E HA -0.164 4.186 4.350 0.000 0.000 0.194 124 E C 2.375 178.992 176.600 0.029 0.000 0.997 124 E CA 1.217 57.642 56.400 0.041 0.000 0.801 124 E CB -0.650 29.066 29.700 0.026 0.000 0.746 124 E HN 0.790 nan 8.360 nan 0.000 0.450 125 A N 1.114 123.949 122.820 0.025 0.000 1.908 125 A HA -0.266 4.054 4.320 0.000 0.000 0.218 125 A C 1.941 179.536 177.584 0.018 0.000 1.181 125 A CA 1.924 53.968 52.037 0.012 0.000 0.627 125 A CB -0.636 18.372 19.000 0.014 0.000 0.818 125 A HN 0.383 nan 8.150 nan 0.000 0.445 126 E N -0.442 119.797 120.200 0.065 0.000 2.110 126 E HA -0.138 4.212 4.350 0.000 0.000 0.193 126 E C 1.883 178.547 176.600 0.106 0.000 0.988 126 E CA 1.138 57.613 56.400 0.125 0.000 0.804 126 E CB -0.285 29.533 29.700 0.196 0.000 0.745 126 E HN 0.732 nan 8.360 nan 0.000 0.458 127 I N 0.754 121.369 120.570 0.075 0.000 2.163 127 I HA -0.265 3.905 4.170 0.000 0.000 0.240 127 I C 2.497 178.464 176.117 -0.250 0.000 1.081 127 I CA 1.133 62.369 61.300 -0.107 0.000 1.353 127 I CB -0.263 37.758 38.000 0.035 0.000 1.054 127 I HN 0.011 nan 8.210 nan 0.000 0.407 128 R N -0.063 120.358 120.500 -0.132 0.000 2.091 128 R HA -0.221 4.119 4.340 0.000 0.000 0.238 128 R C 2.258 178.445 176.300 -0.189 0.000 1.136 128 R CA 1.668 57.673 56.100 -0.159 0.000 0.959 128 R CB -0.387 29.846 30.300 -0.112 0.000 0.856 128 R HN 0.258 nan 8.270 nan 0.000 0.437 129 M N 0.038 119.552 119.600 -0.143 0.000 2.123 129 M HA 0.034 4.514 4.480 0.000 0.000 0.263 129 M C 1.992 178.192 176.300 -0.167 0.000 1.069 129 M CA 1.776 57.006 55.300 -0.116 0.000 1.133 129 M CB -0.610 31.962 32.600 -0.046 0.000 1.356 129 M HN 0.135 nan 8.290 nan 0.000 0.415 130 G N -0.268 108.358 108.800 -0.290 0.000 2.498 130 G HA2 -0.107 3.853 3.960 0.000 0.000 0.219 130 G HA3 -0.107 3.853 3.960 0.000 0.000 0.219 130 G C 1.110 175.701 174.900 -0.514 0.000 1.119 130 G CA 0.729 45.538 45.100 -0.485 0.000 0.766 130 G HN 0.439 nan 8.290 nan 0.000 0.552 131 M N 1.511 120.861 119.600 -0.417 0.000 2.405 131 M HA 0.103 4.583 4.480 0.000 0.000 0.292 131 M C 2.272 178.476 176.300 -0.159 0.000 1.111 131 M CA 0.606 55.755 55.300 -0.251 0.000 0.979 131 M CB -0.278 32.201 32.600 -0.202 0.000 1.426 131 M HN 0.277 nan 8.290 nan 0.000 0.509 132 T N -2.193 112.266 114.554 -0.158 0.000 2.897 132 T HA -0.081 4.269 4.350 0.000 0.000 0.271 132 T C 1.753 176.416 174.700 -0.061 0.000 1.084 132 T CA 1.587 63.612 62.100 -0.125 0.000 1.123 132 T CB -0.583 68.227 68.868 -0.097 0.000 0.865 132 T HN 0.490 nan 8.240 nan 0.000 0.496 133 G N 1.174 109.951 108.800 -0.039 0.000 2.920 133 G HA2 0.115 4.075 3.960 0.000 0.000 0.208 133 G HA3 0.115 4.075 3.960 0.000 0.000 0.208 133 G C 0.385 175.300 174.900 0.026 0.000 1.159 133 G CA -0.485 44.612 45.100 -0.004 0.000 0.784 133 G HN 0.547 nan 8.290 nan 0.000 0.535 134 N N 0.555 119.276 118.700 0.035 0.000 2.407 134 N HA 0.364 5.104 4.740 0.000 0.000 0.277 134 N C -1.526 174.086 175.510 0.169 0.000 0.995 134 N CA -0.652 52.452 53.050 0.090 0.000 0.903 134 N CB 2.509 41.052 38.487 0.093 0.000 1.218 134 N HN -0.125 nan 8.380 nan 0.000 0.487 135 L N 1.523 122.859 121.223 0.189 0.000 2.357 135 L HA 0.437 4.777 4.340 0.000 0.000 0.273 135 L C -0.006 177.003 176.870 0.233 0.000 1.080 135 L CA -0.757 54.237 54.840 0.258 0.000 0.803 135 L CB 1.050 43.218 42.059 0.182 0.000 1.174 135 L HN 0.628 nan 8.230 nan 0.000 0.443 136 C N 4.239 123.645 119.300 0.176 0.000 2.535 136 C HA 0.497 4.957 4.460 0.000 0.000 0.319 136 C C 1.203 176.101 174.990 -0.152 0.000 1.171 136 C CA -0.657 58.329 59.018 -0.053 0.000 1.394 136 C CB 1.349 28.956 27.740 -0.222 0.000 1.990 136 C HN 0.873 nan 8.230 nan 0.000 0.466 137 R N 2.254 122.711 120.500 -0.071 0.000 2.254 137 R HA 0.108 4.448 4.340 0.000 0.000 0.195 137 R C 1.363 177.605 176.300 -0.098 0.000 0.957 137 R CA 0.908 56.966 56.100 -0.070 0.000 1.024 137 R CB -0.304 29.980 30.300 -0.027 0.000 0.952 137 R HN 0.895 nan 8.270 nan 0.000 0.484 138 C N -0.704 118.532 119.300 -0.108 0.000 2.520 138 C HA 0.046 4.506 4.460 0.000 0.000 0.291 138 C C 2.680 177.585 174.990 -0.142 0.000 1.364 138 C CA 0.890 59.849 59.018 -0.097 0.000 1.781 138 C CB -0.623 27.085 27.740 -0.055 0.000 2.171 138 C HN 0.516 nan 8.230 nan 0.000 0.516 139 T N -1.303 113.127 114.554 -0.206 0.000 2.904 139 T HA 0.217 4.567 4.350 0.000 0.000 0.267 139 T C 1.714 176.274 174.700 -0.232 0.000 1.059 139 T CA 1.866 63.828 62.100 -0.230 0.000 1.137 139 T CB -0.569 68.157 68.868 -0.236 0.000 0.879 139 T HN 1.147 nan 8.240 nan 0.000 0.467 140 G N 0.380 108.972 108.800 -0.348 0.000 2.159 140 G HA2 -0.328 3.632 3.960 0.000 0.000 0.256 140 G HA3 -0.328 3.632 3.960 0.000 0.000 0.256 140 G C 0.628 175.471 174.900 -0.096 0.000 0.977 140 G CA 0.435 45.404 45.100 -0.217 0.000 0.652 140 G HN 0.668 nan 8.290 nan 0.000 0.531 141 Y N -2.477 117.803 120.300 -0.033 0.000 4.155 141 Y HA -0.390 4.160 4.550 0.000 0.000 0.345 141 Y C 2.101 177.965 175.900 -0.061 0.000 1.140 141 Y CA 2.516 60.592 58.100 -0.040 0.000 2.047 141 Y CB -1.784 36.661 38.460 -0.025 0.000 0.946 141 Y HN 0.571 nan 8.280 nan 0.000 0.456 142 Q N 0.577 120.416 119.800 0.065 0.000 2.045 142 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 142 Q C 1.629 177.611 176.000 -0.030 0.000 0.991 142 Q CA 2.286 58.101 55.803 0.020 0.000 0.851 142 Q CB -0.191 28.552 28.738 0.008 0.000 0.911 142 Q HN 0.616 nan 8.270 nan 0.000 0.418 143 N N -0.104 118.548 118.700 -0.079 0.000 2.396 143 N HA -0.053 4.687 4.740 0.000 0.000 0.180 143 N C 1.507 176.882 175.510 -0.226 0.000 1.028 143 N CA 0.785 53.756 53.050 -0.131 0.000 0.893 143 N CB -0.043 38.347 38.487 -0.161 0.000 0.967 143 N HN 0.360 nan 8.380 nan 0.000 0.440 144 I N 0.095 120.537 120.570 -0.212 0.000 2.286 144 I HA -0.180 3.990 4.170 0.000 0.000 0.245 144 I C 2.202 178.195 176.117 -0.207 0.000 1.104 144 I CA 0.784 61.888 61.300 -0.327 0.000 1.397 144 I CB -0.268 37.688 38.000 -0.072 0.000 1.072 144 I HN 0.022 nan 8.210 nan 0.000 0.417 145 V N -0.244 119.630 119.914 -0.066 0.000 2.626 145 V HA -0.210 3.910 4.120 0.000 0.000 0.252 145 V C 2.219 178.305 176.094 -0.014 0.000 1.067 145 V CA 1.579 63.869 62.300 -0.016 0.000 1.081 145 V CB -0.637 31.191 31.823 0.008 0.000 0.686 145 V HN 0.354 nan 8.190 nan 0.000 0.468 146 K N 0.864 121.235 120.400 -0.047 0.000 2.103 146 K HA 0.114 4.434 4.320 0.000 0.000 0.204 146 K C 2.445 179.040 176.600 -0.009 0.000 1.052 146 K CA 1.322 57.599 56.287 -0.016 0.000 0.945 146 K CB -0.448 32.035 32.500 -0.029 0.000 0.722 146 K HN 0.605 nan 8.250 nan 0.000 0.443 147 A N 1.120 123.851 122.820 -0.149 0.000 1.902 147 A HA -0.110 4.210 4.320 0.000 0.000 0.217 147 A C 2.359 179.986 177.584 0.071 0.000 1.181 147 A CA 1.301 53.227 52.037 -0.186 0.000 0.623 147 A CB -0.610 17.908 19.000 -0.804 0.000 0.818 147 A HN 0.058 nan 8.150 nan 0.000 0.443 148 V N -0.049 119.911 119.914 0.076 0.000 2.427 148 V HA -0.291 3.829 4.120 0.000 0.000 0.248 148 V C 2.591 178.809 176.094 0.206 0.000 1.051 148 V CA 2.178 64.616 62.300 0.229 0.000 1.048 148 V CB -0.856 31.108 31.823 0.235 0.000 0.666 148 V HN 0.639 nan 8.190 nan 0.000 0.456 149 Q N -1.403 118.487 119.800 0.151 0.000 2.167 149 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 149 Q C 2.138 178.218 176.000 0.132 0.000 0.970 149 Q CA 1.985 57.862 55.803 0.123 0.000 0.855 149 Q CB -0.238 28.554 28.738 0.090 0.000 0.911 149 Q HN 0.790 nan 8.270 nan 0.000 0.438 150 Y N 0.665 120.994 120.300 0.048 0.000 2.163 150 Y HA -0.163 4.387 4.550 0.000 0.000 0.288 150 Y C 2.198 178.139 175.900 0.070 0.000 1.136 150 Y CA 1.319 59.447 58.100 0.048 0.000 1.147 150 Y CB -0.293 38.192 38.460 0.041 0.000 0.987 150 Y HN 0.064 nan 8.280 nan 0.000 0.509 151 A N 0.428 123.457 122.820 0.348 0.000 1.930 151 A HA -0.085 4.235 4.320 0.000 0.000 0.217 151 A C 2.393 180.043 177.584 0.111 0.000 1.175 151 A CA 1.698 53.895 52.037 0.267 0.000 0.627 151 A CB -1.438 17.764 19.000 0.338 0.000 0.815 151 A HN 0.590 nan 8.150 nan 0.000 0.443 152 A N -0.118 122.763 122.820 0.101 0.000 1.877 152 A HA -0.185 4.135 4.320 0.000 0.000 0.216 152 A C 2.265 179.837 177.584 -0.020 0.000 1.186 152 A CA 1.630 53.691 52.037 0.040 0.000 0.620 152 A CB -0.498 18.534 19.000 0.053 0.000 0.822 152 A HN 0.532 nan 8.150 nan 0.000 0.443 153 R N -0.701 119.766 120.500 -0.055 0.000 2.081 153 R HA -0.121 4.219 4.340 0.000 0.000 0.235 153 R C 2.394 178.611 176.300 -0.138 0.000 1.131 153 R CA 1.650 57.685 56.100 -0.109 0.000 0.960 153 R CB -0.256 29.949 30.300 -0.159 0.000 0.856 153 R HN 0.571 nan 8.270 nan 0.000 0.436 154 K N 0.914 121.206 120.400 -0.181 0.000 2.148 154 K HA -0.099 4.221 4.320 0.000 0.000 0.204 154 K C 1.941 178.489 176.600 -0.086 0.000 1.050 154 K CA 0.996 57.193 56.287 -0.151 0.000 0.942 154 K CB 0.031 32.449 32.500 -0.137 0.000 0.724 154 K HN 0.138 nan 8.250 nan 0.000 0.446 155 L N 0.490 121.674 121.223 -0.066 0.000 2.291 155 L HA -0.134 4.206 4.340 0.000 0.000 0.214 155 L C 1.845 178.682 176.870 -0.055 0.000 1.120 155 L CA 1.027 55.832 54.840 -0.060 0.000 0.799 155 L CB -0.067 41.965 42.059 -0.045 0.000 0.925 155 L HN 0.212 nan 8.230 nan 0.000 0.446 156 Q N -0.822 118.944 119.800 -0.056 0.000 2.360 156 Q HA 0.083 4.423 4.340 0.000 0.000 0.202 156 Q C 0.349 176.320 176.000 -0.048 0.000 0.915 156 Q CA 0.073 55.846 55.803 -0.050 0.000 0.943 156 Q CB 0.614 29.323 28.738 -0.048 0.000 1.064 156 Q HN 0.398 nan 8.270 nan 0.000 0.511 157 E N 0.000 120.167 120.200 -0.054 0.000 2.725 157 E HA 0.000 4.350 4.350 0.000 0.000 0.291 157 E CA 0.000 56.371 56.400 -0.049 0.000 0.976 157 E CB 0.000 29.665 29.700 -0.059 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440