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 1k6v_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PTNVIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 0.591 120.401 119.800 0.017 0.000 2.325 2 Q HA 0.665 5.004 4.340 -0.002 0.000 0.270 2 Q C -1.183 174.828 176.000 0.018 0.000 1.020 2 Q CA -0.637 55.175 55.803 0.014 0.000 0.785 2 Q CB 1.200 29.950 28.738 0.021 0.000 1.259 2 Q HN 0.365 nan 8.270 nan 0.000 0.452 3 I N 3.713 124.287 120.570 0.007 0.000 2.362 3 I HA 0.291 4.460 4.170 -0.002 0.000 0.289 3 I C 0.500 176.613 176.117 -0.006 0.000 0.994 3 I CA -0.690 60.615 61.300 0.009 0.000 1.158 3 I CB 1.811 39.810 38.000 -0.002 0.000 1.315 3 I HN 0.664 nan 8.210 nan 0.000 0.451 4 T N 3.577 118.139 114.554 0.013 0.000 2.847 4 T HA 0.489 4.838 4.350 -0.002 0.000 0.279 4 T C 0.435 175.073 174.700 -0.104 0.000 0.984 4 T CA -0.660 61.409 62.100 -0.050 0.000 0.988 4 T CB 1.362 70.270 68.868 0.067 0.000 1.040 4 T HN 0.475 nan 8.240 nan 0.000 0.528 5 L N -0.010 121.040 121.223 -0.289 0.000 2.872 5 L HA 0.323 4.662 4.340 -0.002 0.000 0.245 5 L C 1.115 177.865 176.870 -0.199 0.000 1.211 5 L CA -0.585 54.120 54.840 -0.225 0.000 1.013 5 L CB -0.344 41.574 42.059 -0.236 0.000 1.326 5 L HN 0.770 nan 8.230 nan 0.000 0.525 6 W N 1.767 123.061 121.300 -0.010 0.000 2.392 6 W HA -0.110 4.548 4.660 -0.004 0.000 0.279 6 W C 1.301 177.813 176.519 -0.011 0.000 1.225 6 W CA 0.444 57.783 57.345 -0.011 0.000 1.233 6 W CB 0.088 29.544 29.460 -0.007 0.000 1.122 6 W HN 0.146 nan 8.180 nan 0.000 0.561 7 K N -0.477 120.033 120.400 0.184 0.000 2.409 7 K HA 0.529 4.848 4.320 -0.002 0.000 0.252 7 K C -0.370 176.259 176.600 0.048 0.000 1.036 7 K CA -1.114 55.235 56.287 0.104 0.000 0.871 7 K CB 0.897 33.456 32.500 0.099 0.000 1.374 7 K HN -0.284 nan 8.250 nan 0.000 0.459 8 R N 1.463 121.980 120.500 0.030 0.000 2.538 8 R HA 0.049 4.389 4.340 -0.002 0.000 0.282 8 R C -1.907 174.398 176.300 0.010 0.000 1.009 8 R CA -1.049 55.057 56.100 0.010 0.000 1.063 8 R CB -0.151 30.152 30.300 0.006 0.000 0.945 8 R HN 0.459 nan 8.270 nan 0.000 0.414 9 P HA 0.054 nan 4.420 nan 0.000 0.252 9 P C -0.678 176.621 177.300 -0.001 0.000 1.727 9 P CA 0.253 63.352 63.100 -0.002 0.000 1.134 9 P CB 0.173 31.864 31.700 -0.015 0.000 1.876 10 L N 3.598 124.824 121.223 0.005 0.000 2.312 10 L HA 0.535 4.874 4.340 -0.002 0.000 0.281 10 L C 0.856 177.730 176.870 0.006 0.000 1.070 10 L CA -0.845 53.997 54.840 0.004 0.000 0.805 10 L CB 1.644 43.707 42.059 0.006 0.000 1.174 10 L HN 0.139 nan 8.230 nan 0.000 0.434 11 V N -0.886 119.030 119.914 0.004 0.000 3.130 11 V HA 0.586 4.705 4.120 -0.002 0.000 0.310 11 V C -0.195 175.904 176.094 0.007 0.000 1.158 11 V CA -0.693 61.611 62.300 0.008 0.000 1.029 11 V CB 1.876 33.702 31.823 0.006 0.000 1.057 11 V HN 0.636 nan 8.190 nan 0.000 0.436 12 T N 3.978 118.539 114.554 0.012 0.000 2.817 12 T HA 0.700 5.049 4.350 -0.002 0.000 0.293 12 T C -0.028 174.679 174.700 0.012 0.000 0.964 12 T CA 0.081 62.187 62.100 0.010 0.000 1.085 12 T CB 0.451 69.327 68.868 0.012 0.000 0.921 12 T HN 0.925 nan 8.240 nan 0.000 0.502 13 I N 0.311 120.884 120.570 0.006 0.000 2.846 13 I HA 0.787 4.956 4.170 -0.002 0.000 0.307 13 I C -0.505 175.613 176.117 0.001 0.000 1.053 13 I CA -1.519 59.785 61.300 0.007 0.000 1.050 13 I CB 2.315 40.316 38.000 0.001 0.000 1.239 13 I HN 0.418 nan 8.210 nan 0.000 0.439 14 R N 4.848 125.349 120.500 0.002 0.000 2.451 14 R HA 0.756 5.095 4.340 -0.002 0.000 0.307 14 R C -1.970 174.325 176.300 -0.009 0.000 0.965 14 R CA -0.597 55.501 56.100 -0.004 0.000 0.865 14 R CB 1.755 32.055 30.300 0.000 0.000 1.174 14 R HN 0.936 nan 8.270 nan 0.000 0.455 15 I N 3.074 123.632 120.570 -0.019 0.000 2.692 15 I HA 0.378 4.547 4.170 -0.002 0.000 0.293 15 I C 0.446 176.539 176.117 -0.039 0.000 1.200 15 I CA 0.019 61.302 61.300 -0.029 0.000 1.036 15 I CB 2.078 40.055 38.000 -0.040 0.000 1.258 15 I HN 0.896 nan 8.210 nan 0.000 0.421 16 G N 4.559 113.334 108.800 -0.041 0.000 2.258 16 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.274 16 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.274 16 G C 1.075 175.956 174.900 -0.030 0.000 1.021 16 G CA 0.724 45.797 45.100 -0.044 0.000 0.798 16 G HN 2.113 nan 8.290 nan 0.000 0.507 17 G N -2.135 106.652 108.800 -0.022 0.000 2.199 17 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.254 17 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.254 17 G C 0.295 175.185 174.900 -0.016 0.000 0.982 17 G CA 1.054 46.145 45.100 -0.015 0.000 0.632 17 G HN 1.159 nan 8.290 nan 0.000 0.529 18 Q N -0.138 119.650 119.800 -0.021 0.000 2.245 18 Q HA 0.700 5.039 4.340 -0.002 0.000 0.256 18 Q C 0.059 176.049 176.000 -0.016 0.000 0.942 18 Q CA -0.648 55.143 55.803 -0.019 0.000 0.896 18 Q CB 1.807 30.530 28.738 -0.025 0.000 1.272 18 Q HN 0.348 nan 8.270 nan 0.000 0.442 19 L N 2.426 123.642 121.223 -0.012 0.000 2.289 19 L HA 0.498 4.837 4.340 -0.002 0.000 0.285 19 L C -0.143 176.721 176.870 -0.010 0.000 1.049 19 L CA -0.230 54.605 54.840 -0.008 0.000 0.804 19 L CB 0.754 42.810 42.059 -0.005 0.000 1.195 19 L HN 0.481 nan 8.230 nan 0.000 0.428 20 K N 2.083 122.478 120.400 -0.009 0.000 2.495 20 K HA 0.490 4.809 4.320 -0.002 0.000 0.268 20 K C -1.236 175.360 176.600 -0.006 0.000 1.008 20 K CA -0.929 55.352 56.287 -0.010 0.000 0.882 20 K CB 2.529 35.019 32.500 -0.016 0.000 1.443 20 K HN 0.438 nan 8.250 nan 0.000 0.447 21 E N 0.591 120.787 120.200 -0.006 0.000 2.175 21 E HA 0.545 4.894 4.350 -0.002 0.000 0.278 21 E C -1.320 175.277 176.600 -0.006 0.000 0.969 21 E CA -0.665 55.732 56.400 -0.004 0.000 0.796 21 E CB 1.829 31.528 29.700 -0.002 0.000 1.104 21 E HN 0.549 nan 8.360 nan 0.000 0.395 22 A N 2.974 125.791 122.820 -0.005 0.000 2.454 22 A HA 0.520 4.839 4.320 -0.002 0.000 0.302 22 A C -1.491 176.088 177.584 -0.008 0.000 1.079 22 A CA -0.734 51.299 52.037 -0.008 0.000 0.731 22 A CB 1.134 20.129 19.000 -0.009 0.000 1.299 22 A HN 0.513 nan 8.150 nan 0.000 0.413 23 L N 1.887 123.103 121.223 -0.010 0.000 2.290 23 L HA 0.483 4.823 4.340 -0.002 0.000 0.284 23 L C -0.636 176.225 176.870 -0.015 0.000 1.078 23 L CA -0.142 54.691 54.840 -0.012 0.000 0.815 23 L CB 0.539 42.590 42.059 -0.014 0.000 1.162 23 L HN 0.581 nan 8.230 nan 0.000 0.435 24 L N 5.115 126.328 121.223 -0.017 0.000 2.342 24 L HA 0.262 4.601 4.340 -0.002 0.000 0.285 24 L C -0.475 176.382 176.870 -0.023 0.000 1.095 24 L CA -0.089 54.738 54.840 -0.021 0.000 0.843 24 L CB 0.324 42.369 42.059 -0.024 0.000 1.201 24 L HN 0.595 nan 8.230 nan 0.000 0.445 25 D N 1.936 122.323 120.400 -0.022 0.000 2.461 25 D HA 0.116 4.755 4.640 -0.002 0.000 0.240 25 D C 1.209 177.496 176.300 -0.023 0.000 1.094 25 D CA -0.366 53.620 54.000 -0.024 0.000 0.868 25 D CB 1.539 42.325 40.800 -0.024 0.000 1.062 25 D HN 0.567 nan 8.370 nan 0.000 0.530 26 T N -0.204 114.336 114.554 -0.023 0.000 3.035 26 T HA 0.014 4.363 4.350 -0.002 0.000 0.268 26 T C 1.705 176.394 174.700 -0.019 0.000 1.109 26 T CA 0.688 62.777 62.100 -0.019 0.000 1.119 26 T CB 0.083 68.942 68.868 -0.016 0.000 0.900 26 T HN 0.303 nan 8.240 nan 0.000 0.503 27 G N 0.725 109.510 108.800 -0.025 0.000 2.880 27 G HA2 0.483 4.442 3.960 -0.002 0.000 0.209 27 G HA3 0.483 4.442 3.960 -0.002 0.000 0.209 27 G C 0.497 175.381 174.900 -0.028 0.000 1.157 27 G CA 0.047 45.131 45.100 -0.027 0.000 0.779 27 G HN 0.813 nan 8.290 nan 0.000 0.539 28 A N 0.463 123.268 122.820 -0.025 0.000 2.274 28 A HA 0.524 4.843 4.320 -0.002 0.000 0.309 28 A C 0.669 178.242 177.584 -0.017 0.000 1.226 28 A CA -0.468 51.553 52.037 -0.025 0.000 0.853 28 A CB 0.787 19.773 19.000 -0.024 0.000 1.146 28 A HN 0.062 nan 8.150 nan 0.000 0.518 29 D N 0.889 121.280 120.400 -0.016 0.000 2.194 29 D HA -0.019 4.620 4.640 -0.002 0.000 0.204 29 D C -0.014 176.286 176.300 -0.000 0.000 0.964 29 D CA 1.342 55.338 54.000 -0.006 0.000 0.846 29 D CB 0.315 41.113 40.800 -0.004 0.000 0.962 29 D HN 0.624 nan 8.370 nan 0.000 0.490 30 D N -0.357 120.042 120.400 -0.002 0.000 2.467 30 D HA 0.261 4.900 4.640 -0.002 0.000 0.245 30 D C -0.344 175.958 176.300 0.003 0.000 1.038 30 D CA -0.309 53.695 54.000 0.007 0.000 1.038 30 D CB 1.668 42.476 40.800 0.014 0.000 1.278 30 D HN -0.276 nan 8.370 nan 0.000 0.564 31 T N 0.603 115.163 114.554 0.010 0.000 2.749 31 T HA 0.431 4.780 4.350 -0.002 0.000 0.287 31 T C -0.214 174.491 174.700 0.009 0.000 0.970 31 T CA -0.490 61.614 62.100 0.006 0.000 0.980 31 T CB 0.927 69.801 68.868 0.010 0.000 0.924 31 T HN 0.031 nan 8.240 nan 0.000 0.456 32 V N 5.654 125.568 119.914 -0.001 0.000 2.444 32 V HA 0.509 4.628 4.120 -0.002 0.000 0.294 32 V C -0.257 175.830 176.094 -0.011 0.000 1.022 32 V CA -0.860 61.438 62.300 -0.003 0.000 0.850 32 V CB 1.408 33.225 31.823 -0.009 0.000 0.992 32 V HN 0.728 nan 8.190 nan 0.000 0.426 33 L N 3.005 124.219 121.223 -0.014 0.000 2.330 33 L HA 0.598 4.937 4.340 -0.002 0.000 0.271 33 L C 0.480 177.331 176.870 -0.031 0.000 1.013 33 L CA -0.821 54.003 54.840 -0.026 0.000 0.816 33 L CB 1.877 43.913 42.059 -0.039 0.000 1.287 33 L HN 0.599 nan 8.230 nan 0.000 0.435 34 E N 0.555 120.735 120.200 -0.033 0.000 2.422 34 E HA -0.015 4.334 4.350 -0.002 0.000 0.260 34 E C -0.455 176.119 176.600 -0.044 0.000 1.108 34 E CA -0.345 56.035 56.400 -0.033 0.000 0.943 34 E CB 0.503 30.186 29.700 -0.029 0.000 0.961 34 E HN 0.333 nan 8.360 nan 0.000 0.443 35 E N 2.478 122.652 120.200 -0.042 0.000 2.694 35 E HA -0.066 4.283 4.350 -0.002 0.000 0.250 35 E C -0.775 175.792 176.600 -0.056 0.000 0.963 35 E CA 0.841 57.210 56.400 -0.051 0.000 0.949 35 E CB -0.001 29.673 29.700 -0.043 0.000 0.911 35 E HN 0.430 nan 8.360 nan 0.000 0.500 36 M N 2.679 122.234 119.600 -0.074 0.000 2.414 36 M HA 0.429 4.908 4.480 -0.002 0.000 0.287 36 M C -1.044 175.199 176.300 -0.095 0.000 1.181 36 M CA -0.957 54.295 55.300 -0.080 0.000 0.933 36 M CB 1.635 34.180 32.600 -0.091 0.000 1.732 36 M HN 0.071 nan 8.290 nan 0.000 0.486 37 N N 2.937 121.598 118.700 -0.066 0.000 2.895 37 N HA 0.405 5.144 4.740 -0.002 0.000 0.277 37 N C -1.400 174.073 175.510 -0.063 0.000 1.185 37 N CA 0.021 53.046 53.050 -0.042 0.000 1.106 37 N CB -0.245 38.236 38.487 -0.009 0.000 1.422 37 N HN 0.670 nan 8.380 nan 0.000 0.521 38 L N 2.932 124.062 121.223 -0.154 0.000 2.371 38 L HA 0.425 4.764 4.340 -0.002 0.000 0.272 38 L C -1.465 175.400 176.870 -0.008 0.000 1.124 38 L CA -1.464 53.240 54.840 -0.226 0.000 0.816 38 L CB 0.831 42.475 42.059 -0.692 0.000 1.129 38 L HN 0.287 nan 8.230 nan 0.000 0.448 39 P HA 0.464 nan 4.420 nan 0.000 0.278 39 P C -0.232 177.219 177.300 0.251 0.000 1.258 39 P CA -0.003 63.181 63.100 0.141 0.000 0.811 39 P CB 1.534 33.281 31.700 0.077 0.000 1.063 40 G N -1.641 107.312 108.800 0.255 0.000 2.541 40 G HA2 0.347 4.306 3.960 -0.002 0.000 0.686 40 G HA3 0.347 4.306 3.960 -0.002 0.000 0.686 40 G C -0.516 174.542 174.900 0.264 0.000 1.286 40 G CA -0.389 44.864 45.100 0.255 0.000 0.894 40 G HN 0.688 nan 8.290 nan 0.000 0.575 41 R N -0.271 120.296 120.500 0.112 0.000 2.531 41 R HA 0.819 5.158 4.340 -0.002 0.000 0.273 41 R C 0.486 176.726 176.300 -0.101 0.000 1.070 41 R CA 0.674 56.734 56.100 -0.067 0.000 1.112 41 R CB 0.573 30.808 30.300 -0.108 0.000 1.049 41 R HN 1.986 nan 8.270 nan 0.000 0.508 42 W N -0.030 121.096 121.300 -0.289 0.000 3.042 42 W HA 0.610 5.270 4.660 0.001 0.000 0.342 42 W C -1.250 175.120 176.519 -0.247 0.000 1.240 42 W CA -1.039 56.032 57.345 -0.457 0.000 1.166 42 W CB 1.085 29.970 29.460 -0.958 0.000 1.469 42 W HN 0.797 nan 8.180 nan 0.000 0.579 43 K N 1.197 121.706 120.400 0.181 0.000 2.426 43 K HA 0.568 4.887 4.320 -0.002 0.000 0.251 43 K C -2.816 173.999 176.600 0.359 0.000 0.941 43 K CA -1.829 54.527 56.287 0.115 0.000 0.808 43 K CB 2.734 35.236 32.500 0.003 0.000 1.265 43 K HN 0.011 nan 8.250 nan 0.000 0.432 44 P HA 0.074 nan 4.420 nan 0.000 0.271 44 P C -1.206 176.182 177.300 0.146 0.000 1.218 44 P CA -0.111 63.160 63.100 0.285 0.000 0.780 44 P CB 0.975 32.820 31.700 0.242 0.000 0.901 45 K N 1.968 122.437 120.400 0.114 0.000 2.568 45 K HA 0.477 4.796 4.320 -0.002 0.000 0.273 45 K C -1.281 175.377 176.600 0.096 0.000 0.951 45 K CA -0.754 55.588 56.287 0.092 0.000 0.854 45 K CB 1.560 34.112 32.500 0.087 0.000 1.424 45 K HN 0.316 nan 8.250 nan 0.000 0.427 46 M N 3.840 123.512 119.600 0.120 0.000 2.243 46 M HA 0.405 4.885 4.480 -0.002 0.000 0.324 46 M C -0.963 175.513 176.300 0.294 0.000 1.031 46 M CA -0.915 54.502 55.300 0.196 0.000 0.949 46 M CB 0.900 33.588 32.600 0.147 0.000 1.615 46 M HN 0.617 nan 8.290 nan 0.000 0.430 47 I N 1.850 122.571 120.570 0.252 0.000 2.509 47 I HA 0.720 4.890 4.170 -0.002 0.000 0.293 47 I C -0.077 175.918 176.117 -0.204 0.000 1.020 47 I CA -0.140 61.214 61.300 0.091 0.000 1.088 47 I CB 2.120 40.131 38.000 0.018 0.000 1.267 47 I HN 0.713 nan 8.210 nan 0.000 0.430 48 G N 4.921 113.328 108.800 -0.655 0.000 2.332 48 G HA2 0.633 4.592 3.960 -0.002 0.000 0.310 48 G HA3 0.633 4.592 3.960 -0.002 0.000 0.310 48 G C -0.309 174.267 174.900 -0.540 0.000 1.123 48 G CA -0.183 44.169 45.100 -1.245 0.000 0.873 48 G HN 0.929 nan 8.290 nan 0.000 0.460 49 G N 0.381 108.939 108.800 -0.402 0.000 3.075 49 G HA2 0.530 4.489 3.960 -0.002 0.000 0.253 49 G HA3 0.530 4.489 3.960 -0.002 0.000 0.253 49 G C -0.494 174.303 174.900 -0.172 0.000 1.353 49 G CA -1.009 43.964 45.100 -0.213 0.000 1.051 49 G HN 0.763 nan 8.290 nan 0.000 0.553 50 I N 0.563 121.070 120.570 -0.105 0.000 2.452 50 I HA 0.409 4.578 4.170 -0.002 0.000 0.287 50 I C 1.262 177.345 176.117 -0.056 0.000 1.079 50 I CA 1.547 62.804 61.300 -0.072 0.000 1.387 50 I CB 0.587 38.557 38.000 -0.051 0.000 1.404 50 I HN 1.006 nan 8.210 nan 0.000 0.522 51 G N 4.131 112.907 108.800 -0.041 0.000 2.284 51 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.216 51 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.216 51 G C 0.341 175.242 174.900 0.002 0.000 1.009 51 G CA -0.236 44.855 45.100 -0.016 0.000 0.625 51 G HN 1.497 nan 8.290 nan 0.000 0.501 52 G N -1.270 107.514 108.800 -0.026 0.000 2.345 52 G HA2 0.531 4.490 3.960 -0.002 0.000 0.285 52 G HA3 0.531 4.490 3.960 -0.002 0.000 0.285 52 G C -1.371 173.503 174.900 -0.043 0.000 1.297 52 G CA -0.243 44.885 45.100 0.046 0.000 0.875 52 G HN 0.814 nan 8.290 nan 0.000 0.506 53 F N 0.584 120.534 119.950 0.001 0.000 2.470 53 F HA 0.806 5.332 4.527 -0.001 0.000 0.329 53 F C 0.910 176.710 175.800 0.001 0.000 1.072 53 F CA -0.615 57.386 58.000 0.002 0.000 0.989 53 F CB 1.893 40.895 39.000 0.004 0.000 1.193 53 F HN 0.571 nan 8.300 nan 0.000 0.481 54 I N -0.627 120.044 120.570 0.169 0.000 2.828 54 I HA 0.562 4.731 4.170 -0.002 0.000 0.302 54 I C -1.136 175.044 176.117 0.105 0.000 1.101 54 I CA -1.154 60.205 61.300 0.099 0.000 1.031 54 I CB 2.200 40.222 38.000 0.037 0.000 1.231 54 I HN 0.438 nan 8.210 nan 0.000 0.427 55 K N 4.080 124.520 120.400 0.068 0.000 2.201 55 K HA 0.664 4.983 4.320 -0.002 0.000 0.278 55 K C -0.769 175.842 176.600 0.019 0.000 1.027 55 K CA -0.571 55.749 56.287 0.054 0.000 0.909 55 K CB 1.452 33.977 32.500 0.041 0.000 1.062 55 K HN 0.678 nan 8.250 nan 0.000 0.465 56 V N 0.716 120.641 119.914 0.018 0.000 3.158 56 V HA 0.640 4.759 4.120 -0.002 0.000 0.311 56 V C -1.049 175.012 176.094 -0.055 0.000 1.181 56 V CA -1.253 61.034 62.300 -0.021 0.000 1.054 56 V CB 1.857 33.685 31.823 0.008 0.000 1.085 56 V HN 0.761 nan 8.190 nan 0.000 0.446 57 R N 1.359 121.786 120.500 -0.123 0.000 2.343 57 R HA 0.477 4.816 4.340 -0.002 0.000 0.320 57 R C -0.779 175.506 176.300 -0.025 0.000 0.956 57 R CA -0.449 55.513 56.100 -0.229 0.000 0.836 57 R CB 1.895 31.753 30.300 -0.737 0.000 1.151 57 R HN 0.886 nan 8.270 nan 0.000 0.450 58 Q N 3.504 123.326 119.800 0.037 0.000 2.322 58 Q HA 0.202 4.541 4.340 -0.002 0.000 0.256 58 Q C -1.418 174.595 176.000 0.023 0.000 0.960 58 Q CA -0.356 55.496 55.803 0.083 0.000 0.934 58 Q CB 0.699 29.489 28.738 0.087 0.000 1.200 58 Q HN 0.501 nan 8.270 nan 0.000 0.435 59 Y N 2.346 122.710 120.300 0.108 0.000 2.352 59 Y HA 0.333 4.882 4.550 -0.003 0.000 0.339 59 Y C -0.119 175.825 175.900 0.074 0.000 0.992 59 Y CA -0.759 57.409 58.100 0.113 0.000 1.100 59 Y CB 1.577 40.087 38.460 0.084 0.000 1.192 59 Y HN 0.581 nan 8.280 nan 0.000 0.458 60 D N 2.133 122.652 120.400 0.198 0.000 2.326 60 D HA 0.161 4.801 4.640 -0.002 0.000 0.251 60 D C -0.353 176.016 176.300 0.114 0.000 1.023 60 D CA -0.327 53.749 54.000 0.126 0.000 0.966 60 D CB 1.194 42.043 40.800 0.082 0.000 1.156 60 D HN 0.459 nan 8.370 nan 0.000 0.494 61 Q N 0.198 120.045 119.800 0.080 0.000 2.435 61 Q HA -0.167 4.172 4.340 -0.002 0.000 0.312 61 Q C -0.583 175.455 176.000 0.063 0.000 1.333 61 Q CA 0.680 56.520 55.803 0.062 0.000 0.883 61 Q CB -1.163 27.607 28.738 0.054 0.000 1.170 61 Q HN 0.401 nan 8.270 nan 0.000 0.443 62 I N 1.254 121.862 120.570 0.063 0.000 2.315 62 I HA 0.263 4.432 4.170 -0.002 0.000 0.291 62 I C -1.882 174.249 176.117 0.025 0.000 1.006 62 I CA -2.320 59.005 61.300 0.042 0.000 1.265 62 I CB 1.021 39.040 38.000 0.031 0.000 1.387 62 I HN -0.134 nan 8.210 nan 0.000 0.475 63 P HA 0.366 nan 4.420 nan 0.000 0.276 63 P C -0.492 176.812 177.300 0.007 0.000 1.235 63 P CA -0.034 63.074 63.100 0.014 0.000 0.772 63 P CB 1.015 32.722 31.700 0.011 0.000 0.871 64 I N 1.359 121.936 120.570 0.012 0.000 2.607 64 I HA 0.309 4.478 4.170 -0.002 0.000 0.290 64 I C -0.887 175.242 176.117 0.019 0.000 1.129 64 I CA -0.881 60.424 61.300 0.009 0.000 1.042 64 I CB 2.014 40.018 38.000 0.006 0.000 1.242 64 I HN 0.207 nan 8.210 nan 0.000 0.421 65 E N 7.754 127.965 120.200 0.018 0.000 2.134 65 E HA 0.490 4.839 4.350 -0.002 0.000 0.278 65 E C -1.371 175.253 176.600 0.039 0.000 0.959 65 E CA -0.645 55.774 56.400 0.031 0.000 0.783 65 E CB 1.313 31.026 29.700 0.021 0.000 1.095 65 E HN 0.531 nan 8.360 nan 0.000 0.399 66 I N 4.774 125.383 120.570 0.065 0.000 2.359 66 I HA 0.161 4.330 4.170 -0.002 0.000 0.284 66 I C -0.073 176.104 176.117 0.101 0.000 1.018 66 I CA -0.739 60.596 61.300 0.058 0.000 1.173 66 I CB 1.274 39.292 38.000 0.032 0.000 1.326 66 I HN 0.744 nan 8.210 nan 0.000 0.462 67 C N 5.812 125.160 119.300 0.079 0.000 4.235 67 C HA -0.182 4.278 4.460 -0.002 0.000 0.301 67 C C 1.601 176.695 174.990 0.173 0.000 1.409 67 C CA 0.789 59.868 59.018 0.103 0.000 2.024 67 C CB -2.251 25.541 27.740 0.086 0.000 1.286 67 C HN 1.305 nan 8.230 nan 0.000 0.746 68 G N -0.249 108.612 108.800 0.101 0.000 2.179 68 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.260 68 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.260 68 G C -0.107 174.762 174.900 -0.052 0.000 0.977 68 G CA 0.598 45.712 45.100 0.025 0.000 0.641 68 G HN 0.979 nan 8.290 nan 0.000 0.533 69 H N 0.814 119.884 119.070 0.001 0.000 2.511 69 H HA 0.338 4.893 4.556 -0.001 0.000 0.328 69 H C 0.209 175.538 175.328 0.002 0.000 1.044 69 H CA -0.592 55.457 56.048 0.002 0.000 1.212 69 H CB 1.106 30.869 29.762 0.002 0.000 1.428 69 H HN 0.215 nan 8.280 nan 0.000 0.483 70 K N 1.787 122.231 120.400 0.075 0.000 2.270 70 K HA 0.550 4.869 4.320 -0.002 0.000 0.276 70 K C -0.351 176.284 176.600 0.058 0.000 1.023 70 K CA -0.294 56.022 56.287 0.049 0.000 0.955 70 K CB 1.077 33.590 32.500 0.021 0.000 0.975 70 K HN 0.624 nan 8.250 nan 0.000 0.471 71 A N 2.690 125.536 122.820 0.042 0.000 2.609 71 A HA 0.757 5.076 4.320 -0.002 0.000 0.291 71 A C -1.673 175.928 177.584 0.028 0.000 1.096 71 A CA -0.754 51.305 52.037 0.036 0.000 0.684 71 A CB 1.368 20.389 19.000 0.035 0.000 1.282 71 A HN 0.726 nan 8.150 nan 0.000 0.412 72 I N 0.097 120.682 120.570 0.026 0.000 2.649 72 I HA 0.670 4.839 4.170 -0.002 0.000 0.289 72 I C -0.133 176.002 176.117 0.029 0.000 1.222 72 I CA 0.408 61.724 61.300 0.027 0.000 1.046 72 I CB 1.926 39.942 38.000 0.026 0.000 1.272 72 I HN 1.419 nan 8.210 nan 0.000 0.425 73 G N 3.750 112.570 108.800 0.034 0.000 2.428 73 G HA2 0.297 4.256 3.960 -0.002 0.000 0.305 73 G HA3 0.297 4.256 3.960 -0.002 0.000 0.305 73 G C -1.349 173.582 174.900 0.053 0.000 1.260 73 G CA -0.486 44.638 45.100 0.039 0.000 0.853 73 G HN 0.429 nan 8.290 nan 0.000 0.480 74 T N 0.642 115.229 114.554 0.055 0.000 2.869 74 T HA 0.515 4.864 4.350 -0.002 0.000 0.295 74 T C 0.224 174.968 174.700 0.073 0.000 0.987 74 T CA 0.232 62.377 62.100 0.074 0.000 1.109 74 T CB 0.990 69.897 68.868 0.065 0.000 0.932 74 T HN 1.478 nan 8.240 nan 0.000 0.518 75 V N 2.135 122.112 119.914 0.105 0.000 2.638 75 V HA 0.678 4.797 4.120 -0.002 0.000 0.306 75 V C -0.825 175.349 176.094 0.133 0.000 1.052 75 V CA -1.170 61.182 62.300 0.087 0.000 0.885 75 V CB 1.420 33.273 31.823 0.050 0.000 0.999 75 V HN 0.739 nan 8.190 nan 0.000 0.424 76 L N 4.543 125.818 121.223 0.087 0.000 2.295 76 L HA 0.757 5.096 4.340 -0.002 0.000 0.285 76 L C -0.590 176.316 176.870 0.060 0.000 1.035 76 L CA -0.842 54.051 54.840 0.088 0.000 0.806 76 L CB 1.921 44.011 42.059 0.052 0.000 1.214 76 L HN 0.529 nan 8.230 nan 0.000 0.426 77 V N 2.078 122.032 119.914 0.068 0.000 2.448 77 V HA 0.924 5.044 4.120 -0.002 0.000 0.295 77 V C 0.349 176.424 176.094 -0.032 0.000 1.025 77 V CA -0.246 62.060 62.300 0.010 0.000 0.859 77 V CB 1.419 33.249 31.823 0.013 0.000 0.988 77 V HN 0.997 nan 8.190 nan 0.000 0.431 78 G N 4.764 113.542 108.800 -0.036 0.000 2.489 78 G HA2 0.518 4.477 3.960 -0.002 0.000 0.305 78 G HA3 0.518 4.477 3.960 -0.002 0.000 0.305 78 G C -3.200 171.680 174.900 -0.032 0.000 1.311 78 G CA -0.680 44.395 45.100 -0.042 0.000 0.813 78 G HN 0.415 nan 8.290 nan 0.000 0.480 79 P HA 0.208 nan 4.420 nan 0.000 0.249 79 P C -0.194 177.096 177.300 -0.016 0.000 1.737 79 P CA 0.448 63.536 63.100 -0.019 0.000 1.128 79 P CB 0.238 31.929 31.700 -0.014 0.000 1.942 80 T N 2.920 117.463 114.554 -0.019 0.000 2.859 80 T HA 0.401 4.750 4.350 -0.002 0.000 0.281 80 T C -1.234 173.456 174.700 -0.017 0.000 1.005 80 T CA -2.290 59.799 62.100 -0.018 0.000 1.025 80 T CB 1.125 69.981 68.868 -0.020 0.000 0.977 80 T HN 0.082 nan 8.240 nan 0.000 0.458 81 P HA 0.115 nan 4.420 nan 0.000 0.226 81 P C 0.382 177.673 177.300 -0.014 0.000 1.153 81 P CA 0.587 63.679 63.100 -0.014 0.000 0.777 81 P CB 0.282 31.974 31.700 -0.013 0.000 0.794 82 T N -0.533 114.011 114.554 -0.016 0.000 2.889 82 T HA 0.241 4.590 4.350 -0.002 0.000 0.315 82 T C -1.173 173.517 174.700 -0.017 0.000 1.291 82 T CA -0.807 61.283 62.100 -0.015 0.000 1.028 82 T CB 0.852 69.712 68.868 -0.014 0.000 1.235 82 T HN -0.227 nan 8.240 nan 0.000 0.491 83 N N 1.939 120.629 118.700 -0.016 0.000 2.497 83 N HA 0.369 5.108 4.740 -0.002 0.000 0.268 83 N C -0.753 174.748 175.510 -0.016 0.000 1.171 83 N CA -0.005 53.034 53.050 -0.017 0.000 0.948 83 N CB 1.317 39.794 38.487 -0.017 0.000 1.069 83 N HN 0.381 nan 8.380 nan 0.000 0.460 84 V N 3.762 123.667 119.914 -0.015 0.000 2.483 84 V HA 0.334 4.454 4.120 -0.002 0.000 0.297 84 V C 0.034 176.121 176.094 -0.012 0.000 1.027 84 V CA -0.822 61.469 62.300 -0.015 0.000 0.855 84 V CB 1.842 33.654 31.823 -0.018 0.000 0.995 84 V HN 0.431 nan 8.190 nan 0.000 0.424 85 I N 4.600 125.163 120.570 -0.012 0.000 2.297 85 I HA 0.474 4.644 4.170 -0.002 0.000 0.291 85 I C 0.985 177.095 176.117 -0.012 0.000 1.033 85 I CA 0.395 61.689 61.300 -0.010 0.000 1.253 85 I CB 0.939 38.932 38.000 -0.011 0.000 1.396 85 I HN 0.716 nan 8.210 nan 0.000 0.476 86 G N 5.903 114.698 108.800 -0.008 0.000 2.532 86 G HA2 0.350 4.309 3.960 -0.002 0.000 0.291 86 G HA3 0.350 4.309 3.960 -0.002 0.000 0.291 86 G C 0.928 175.824 174.900 -0.007 0.000 1.349 86 G CA -0.496 44.599 45.100 -0.009 0.000 1.038 86 G HN 0.568 nan 8.290 nan 0.000 0.518 87 R N 0.184 120.681 120.500 -0.006 0.000 2.120 87 R HA -0.136 4.203 4.340 -0.002 0.000 0.234 87 R C 2.425 178.725 176.300 -0.000 0.000 1.123 87 R CA 1.454 57.551 56.100 -0.005 0.000 0.975 87 R CB -0.235 30.063 30.300 -0.004 0.000 0.866 87 R HN 0.713 nan 8.270 nan 0.000 0.446 88 N N 1.259 119.962 118.700 0.004 0.000 2.205 88 N HA -0.205 4.534 4.740 -0.002 0.000 0.186 88 N C 1.578 177.094 175.510 0.009 0.000 1.015 88 N CA 1.497 54.553 53.050 0.009 0.000 0.862 88 N CB -0.273 38.223 38.487 0.015 0.000 0.986 88 N HN 0.305 nan 8.380 nan 0.000 0.429 89 L N -0.140 121.086 121.223 0.006 0.000 2.357 89 L HA 0.199 4.538 4.340 -0.002 0.000 0.211 89 L C 2.486 179.354 176.870 -0.004 0.000 1.075 89 L CA 0.038 54.881 54.840 0.005 0.000 0.830 89 L CB -0.161 41.901 42.059 0.006 0.000 0.996 89 L HN -0.003 nan 8.230 nan 0.000 0.467 90 L N 0.107 121.323 121.223 -0.011 0.000 2.079 90 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 90 L C 2.806 179.662 176.870 -0.022 0.000 1.081 90 L CA 1.941 56.767 54.840 -0.023 0.000 0.752 90 L CB -1.101 40.944 42.059 -0.023 0.000 0.896 90 L HN 0.447 nan 8.230 nan 0.000 0.433 91 T N -3.317 111.231 114.554 -0.011 0.000 2.788 91 T HA -0.245 4.105 4.350 -0.002 0.000 0.268 91 T C 1.775 176.473 174.700 -0.004 0.000 1.044 91 T CA 1.070 63.166 62.100 -0.007 0.000 1.139 91 T CB -0.319 68.549 68.868 -0.001 0.000 0.867 91 T HN 0.371 nan 8.240 nan 0.000 0.454 92 Q N 0.944 120.745 119.800 0.001 0.000 2.170 92 Q HA 0.053 4.392 4.340 -0.002 0.000 0.203 92 Q C 2.199 178.208 176.000 0.016 0.000 0.976 92 Q CA 1.363 57.173 55.803 0.012 0.000 0.858 92 Q CB -0.434 28.315 28.738 0.018 0.000 0.907 92 Q HN 0.862 nan 8.270 nan 0.000 0.433 93 I N -4.118 116.447 120.570 -0.008 0.000 3.861 93 I HA 0.382 4.551 4.170 -0.002 0.000 0.329 93 I C 0.677 176.753 176.117 -0.068 0.000 1.321 93 I CA 0.259 61.539 61.300 -0.033 0.000 1.126 93 I CB -0.149 37.780 38.000 -0.118 0.000 1.018 93 I HN 0.099 nan 8.210 nan 0.000 0.407 94 G N 1.780 110.560 108.800 -0.032 0.000 2.273 94 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.280 94 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.280 94 G C 0.170 175.041 174.900 -0.049 0.000 1.047 94 G CA 0.205 45.288 45.100 -0.029 0.000 0.869 94 G HN 0.644 nan 8.290 nan 0.000 0.502 95 C N 1.591 120.857 119.300 -0.057 0.000 2.527 95 C HA 0.857 5.316 4.460 -0.002 0.000 0.396 95 C C 1.106 176.077 174.990 -0.033 0.000 1.289 95 C CA 0.678 59.661 59.018 -0.057 0.000 2.047 95 C CB -0.067 27.636 27.740 -0.062 0.000 2.568 95 C HN 1.154 nan 8.230 nan 0.000 0.573 96 T N 4.589 119.127 114.554 -0.026 0.000 2.896 96 T HA 0.590 4.939 4.350 -0.002 0.000 0.297 96 T C -0.926 173.773 174.700 -0.001 0.000 1.108 96 T CA -0.790 61.302 62.100 -0.014 0.000 1.004 96 T CB 1.028 69.886 68.868 -0.017 0.000 1.159 96 T HN 0.641 nan 8.240 nan 0.000 0.499 97 L N 1.957 123.191 121.223 0.018 0.000 2.309 97 L HA 0.598 4.937 4.340 -0.002 0.000 0.282 97 L C -0.666 176.245 176.870 0.068 0.000 1.036 97 L CA -0.844 54.030 54.840 0.056 0.000 0.806 97 L CB 1.288 43.402 42.059 0.092 0.000 1.220 97 L HN 0.767 nan 8.230 nan 0.000 0.429 98 N N 3.384 122.142 118.700 0.097 0.000 2.260 98 N HA 0.755 5.494 4.740 -0.002 0.000 0.293 98 N C -1.173 174.444 175.510 0.179 0.000 1.058 98 N CA -0.486 52.594 53.050 0.050 0.000 0.824 98 N CB 2.155 40.642 38.487 -0.001 0.000 1.551 98 N HN 0.417 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574