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 1mt8_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PANIIGRNLL 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 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.715 31.700 0.024 0.000 0.726 2 Q N 1.043 120.854 119.800 0.020 0.000 2.333 2 Q HA 0.640 4.931 4.340 -0.082 0.000 0.265 2 Q C -1.088 174.927 176.000 0.025 0.000 0.989 2 Q CA -0.552 55.263 55.803 0.020 0.000 0.842 2 Q CB 0.971 29.727 28.738 0.030 0.000 1.262 2 Q HN 0.383 nan 8.270 nan 0.000 0.451 3 I N 3.718 124.296 120.570 0.013 0.000 2.362 3 I HA 0.251 4.372 4.170 -0.082 0.000 0.289 3 I C 0.458 176.577 176.117 0.003 0.000 0.994 3 I CA -0.633 60.675 61.300 0.014 0.000 1.158 3 I CB 1.795 39.793 38.000 -0.003 0.000 1.315 3 I HN 0.617 nan 8.210 nan 0.000 0.451 4 T N 3.784 118.356 114.554 0.031 0.000 2.882 4 T HA 0.480 4.780 4.350 -0.082 0.000 0.287 4 T C 0.367 175.000 174.700 -0.112 0.000 1.014 4 T CA -0.652 61.439 62.100 -0.016 0.000 1.049 4 T CB 1.368 70.347 68.868 0.185 0.000 1.001 4 T HN 0.453 nan 8.240 nan 0.000 0.525 5 L N 0.634 121.646 121.223 -0.352 0.000 2.984 5 L HA 0.332 4.623 4.340 -0.082 0.000 0.246 5 L C 0.792 177.449 176.870 -0.356 0.000 1.268 5 L CA -0.588 54.061 54.840 -0.318 0.000 1.054 5 L CB -0.410 41.463 42.059 -0.310 0.000 1.393 5 L HN 0.774 nan 8.230 nan 0.000 0.532 6 W N 0.643 121.935 121.300 -0.012 0.000 2.518 6 W HA 0.031 4.643 4.660 -0.080 0.000 0.273 6 W C 1.029 177.541 176.519 -0.012 0.000 1.247 6 W CA 0.083 57.421 57.345 -0.012 0.000 1.288 6 W CB 0.168 29.623 29.460 -0.008 0.000 1.107 6 W HN 0.002 nan 8.180 nan 0.000 0.586 7 K N -0.074 120.422 120.400 0.160 0.000 2.352 7 K HA 0.437 4.708 4.320 -0.082 0.000 0.240 7 K C -0.140 176.478 176.600 0.030 0.000 1.017 7 K CA -1.162 55.179 56.287 0.090 0.000 0.851 7 K CB 1.472 34.026 32.500 0.089 0.000 1.261 7 K HN -0.353 nan 8.250 nan 0.000 0.451 8 R N 2.238 122.748 120.500 0.016 0.000 2.522 8 R HA 0.039 4.329 4.340 -0.082 0.000 0.284 8 R C -1.963 174.334 176.300 -0.004 0.000 1.032 8 R CA -1.095 55.002 56.100 -0.005 0.000 1.049 8 R CB 0.030 30.327 30.300 -0.004 0.000 0.956 8 R HN 0.328 nan 8.270 nan 0.000 0.422 9 P HA 0.038 nan 4.420 nan 0.000 0.249 9 P C -0.751 176.542 177.300 -0.011 0.000 1.737 9 P CA 0.297 63.388 63.100 -0.016 0.000 1.128 9 P CB 0.085 31.766 31.700 -0.031 0.000 1.942 10 L N 3.091 124.312 121.223 -0.003 0.000 2.312 10 L HA 0.534 4.825 4.340 -0.082 0.000 0.281 10 L C 0.883 177.754 176.870 0.001 0.000 1.070 10 L CA -0.780 54.058 54.840 -0.003 0.000 0.805 10 L CB 1.715 43.774 42.059 0.000 0.000 1.174 10 L HN 0.124 nan 8.230 nan 0.000 0.434 11 V N -0.743 119.171 119.914 -0.001 0.000 3.167 11 V HA 0.638 4.709 4.120 -0.082 0.000 0.310 11 V C -0.355 175.741 176.094 0.004 0.000 1.207 11 V CA -0.593 61.709 62.300 0.004 0.000 1.059 11 V CB 2.120 33.944 31.823 0.002 0.000 1.079 11 V HN 0.623 nan 8.190 nan 0.000 0.446 12 T N 3.537 118.096 114.554 0.009 0.000 2.795 12 T HA 0.735 5.036 4.350 -0.082 0.000 0.282 12 T C -0.139 174.567 174.700 0.011 0.000 0.980 12 T CA -0.052 62.052 62.100 0.008 0.000 1.012 12 T CB 0.743 69.617 68.868 0.009 0.000 0.936 12 T HN 0.985 nan 8.240 nan 0.000 0.457 13 I N 0.097 120.669 120.570 0.005 0.000 2.740 13 I HA 0.715 4.836 4.170 -0.082 0.000 0.303 13 I C -0.520 175.598 176.117 0.001 0.000 1.044 13 I CA -1.330 59.974 61.300 0.006 0.000 1.064 13 I CB 2.221 40.222 38.000 0.001 0.000 1.249 13 I HN 0.332 nan 8.210 nan 0.000 0.433 14 R N 3.949 124.451 120.500 0.003 0.000 2.310 14 R HA 0.492 4.783 4.340 -0.082 0.000 0.316 14 R C -1.273 175.022 176.300 -0.008 0.000 1.004 14 R CA -0.778 55.320 56.100 -0.003 0.000 0.900 14 R CB 1.502 31.802 30.300 0.001 0.000 1.152 14 R HN 0.709 nan 8.270 nan 0.000 0.513 15 I N 4.357 124.916 120.570 -0.018 0.000 2.287 15 I HA 0.312 4.433 4.170 -0.082 0.000 0.290 15 I C 0.684 176.783 176.117 -0.030 0.000 1.069 15 I CA 0.946 62.229 61.300 -0.027 0.000 1.237 15 I CB 0.680 38.654 38.000 -0.043 0.000 1.418 15 I HN 0.881 nan 8.210 nan 0.000 0.481 16 G N 5.493 114.280 108.800 -0.021 0.000 2.536 16 G HA2 -0.211 3.700 3.960 -0.082 0.000 0.277 16 G HA3 -0.211 3.700 3.960 -0.082 0.000 0.277 16 G C 0.535 175.427 174.900 -0.014 0.000 1.155 16 G CA -0.086 45.003 45.100 -0.018 0.000 0.960 16 G HN 1.319 nan 8.290 nan 0.000 0.544 17 G N 0.241 109.032 108.800 -0.015 0.000 4.829 17 G HA2 0.582 4.492 3.960 -0.082 0.000 0.320 17 G HA3 0.582 4.492 3.960 -0.082 0.000 0.320 17 G C -0.137 174.755 174.900 -0.014 0.000 1.445 17 G CA 1.052 46.146 45.100 -0.011 0.000 1.151 17 G HN 0.722 nan 8.290 nan 0.000 0.572 18 Q N 0.901 120.691 119.800 -0.016 0.000 2.281 18 Q HA 0.380 4.671 4.340 -0.082 0.000 0.263 18 Q C -1.314 174.677 176.000 -0.016 0.000 0.989 18 Q CA -0.622 55.170 55.803 -0.018 0.000 0.852 18 Q CB 2.018 30.739 28.738 -0.027 0.000 1.337 18 Q HN 0.256 nan 8.270 nan 0.000 0.418 19 L N 3.137 124.352 121.223 -0.013 0.000 2.307 19 L HA 0.633 4.924 4.340 -0.082 0.000 0.282 19 L C -0.334 176.529 176.870 -0.012 0.000 1.051 19 L CA -0.379 54.455 54.840 -0.010 0.000 0.804 19 L CB 1.336 43.391 42.059 -0.006 0.000 1.197 19 L HN 0.511 nan 8.230 nan 0.000 0.431 20 K N 1.783 122.177 120.400 -0.011 0.000 2.536 20 K HA 0.330 4.601 4.320 -0.082 0.000 0.269 20 K C -1.336 175.258 176.600 -0.009 0.000 0.965 20 K CA -0.850 55.429 56.287 -0.013 0.000 0.860 20 K CB 2.873 35.361 32.500 -0.020 0.000 1.423 20 K HN 0.470 nan 8.250 nan 0.000 0.438 21 E N 1.288 121.483 120.200 -0.010 0.000 2.174 21 E HA 0.516 4.817 4.350 -0.082 0.000 0.282 21 E C -1.542 175.052 176.600 -0.010 0.000 0.992 21 E CA -0.479 55.917 56.400 -0.007 0.000 0.803 21 E CB 1.263 30.960 29.700 -0.006 0.000 1.090 21 E HN 0.608 nan 8.360 nan 0.000 0.396 22 A N 4.246 127.061 122.820 -0.009 0.000 2.475 22 A HA 0.498 4.769 4.320 -0.082 0.000 0.301 22 A C -1.627 175.949 177.584 -0.012 0.000 1.059 22 A CA -0.781 51.249 52.037 -0.012 0.000 0.710 22 A CB 1.335 20.328 19.000 -0.012 0.000 1.288 22 A HN 0.585 nan 8.150 nan 0.000 0.408 23 L N 2.117 123.330 121.223 -0.016 0.000 2.264 23 L HA 0.498 4.789 4.340 -0.082 0.000 0.289 23 L C -0.631 176.226 176.870 -0.022 0.000 1.044 23 L CA -0.253 54.576 54.840 -0.018 0.000 0.807 23 L CB 0.677 42.724 42.059 -0.020 0.000 1.192 23 L HN 0.608 nan 8.230 nan 0.000 0.425 24 L N 5.422 126.630 121.223 -0.024 0.000 2.485 24 L HA 0.198 4.489 4.340 -0.082 0.000 0.279 24 L C -0.060 176.791 176.870 -0.032 0.000 1.124 24 L CA 0.041 54.864 54.840 -0.028 0.000 0.888 24 L CB -0.230 41.810 42.059 -0.031 0.000 1.217 24 L HN 0.657 nan 8.230 nan 0.000 0.464 25 N N 1.737 120.419 118.700 -0.030 0.000 2.564 25 N HA 0.114 4.805 4.740 -0.082 0.000 0.248 25 N C 0.855 176.347 175.510 -0.031 0.000 0.986 25 N CA -0.438 52.592 53.050 -0.033 0.000 0.921 25 N CB 1.361 39.829 38.487 -0.031 0.000 1.136 25 N HN 0.526 nan 8.380 nan 0.000 0.509 26 T N -0.812 113.721 114.554 -0.034 0.000 3.118 26 T HA 0.074 4.375 4.350 -0.082 0.000 0.260 26 T C 1.415 176.096 174.700 -0.031 0.000 1.139 26 T CA 0.580 62.662 62.100 -0.030 0.000 1.085 26 T CB -0.087 68.763 68.868 -0.030 0.000 0.934 26 T HN 0.374 nan 8.240 nan 0.000 0.518 27 G N 0.410 109.188 108.800 -0.036 0.000 3.233 27 G HA2 0.561 4.472 3.960 -0.082 0.000 0.227 27 G HA3 0.561 4.472 3.960 -0.082 0.000 0.227 27 G C 0.251 175.129 174.900 -0.037 0.000 1.175 27 G CA -0.018 45.059 45.100 -0.038 0.000 0.781 27 G HN 0.806 nan 8.290 nan 0.000 0.542 28 A N -0.016 122.786 122.820 -0.031 0.000 2.356 28 A HA 0.579 4.849 4.320 -0.082 0.000 0.310 28 A C 0.416 177.988 177.584 -0.020 0.000 1.075 28 A CA -0.538 51.481 52.037 -0.029 0.000 0.746 28 A CB 1.299 20.282 19.000 -0.029 0.000 1.221 28 A HN 0.007 nan 8.150 nan 0.000 0.443 29 D N 0.740 121.129 120.400 -0.017 0.000 2.149 29 D HA -0.030 4.561 4.640 -0.082 0.000 0.201 29 D C -0.063 176.236 176.300 -0.001 0.000 0.972 29 D CA 1.412 55.408 54.000 -0.007 0.000 0.835 29 D CB 0.272 41.071 40.800 -0.003 0.000 0.966 29 D HN 0.649 nan 8.370 nan 0.000 0.476 30 D N -0.099 120.300 120.400 -0.002 0.000 2.392 30 D HA 0.249 4.840 4.640 -0.082 0.000 0.246 30 D C -0.260 176.041 176.300 0.002 0.000 1.013 30 D CA -0.271 53.732 54.000 0.006 0.000 0.993 30 D CB 1.448 42.256 40.800 0.013 0.000 1.219 30 D HN -0.267 nan 8.370 nan 0.000 0.538 31 T N 0.633 115.193 114.554 0.010 0.000 2.749 31 T HA 0.425 4.726 4.350 -0.082 0.000 0.287 31 T C -0.180 174.526 174.700 0.010 0.000 0.970 31 T CA -0.512 61.592 62.100 0.007 0.000 0.980 31 T CB 0.786 69.661 68.868 0.011 0.000 0.924 31 T HN 0.056 nan 8.240 nan 0.000 0.456 32 V N 5.567 125.481 119.914 -0.000 0.000 2.487 32 V HA 0.544 4.615 4.120 -0.082 0.000 0.298 32 V C -0.300 175.788 176.094 -0.011 0.000 1.028 32 V CA -0.911 61.388 62.300 -0.001 0.000 0.860 32 V CB 1.542 33.360 31.823 -0.007 0.000 0.991 32 V HN 0.727 nan 8.190 nan 0.000 0.427 33 L N 2.727 123.941 121.223 -0.015 0.000 2.333 33 L HA 0.592 4.883 4.340 -0.082 0.000 0.269 33 L C 0.443 177.293 176.870 -0.033 0.000 1.010 33 L CA -0.787 54.036 54.840 -0.028 0.000 0.818 33 L CB 2.209 44.243 42.059 -0.042 0.000 1.306 33 L HN 0.607 nan 8.230 nan 0.000 0.430 34 E N 0.585 120.764 120.200 -0.035 0.000 2.442 34 E HA -0.058 4.243 4.350 -0.082 0.000 0.260 34 E C -0.484 176.087 176.600 -0.048 0.000 1.148 34 E CA 0.024 56.403 56.400 -0.036 0.000 0.976 34 E CB 0.410 30.091 29.700 -0.032 0.000 0.967 34 E HN 0.369 nan 8.360 nan 0.000 0.454 35 E N 1.421 121.592 120.200 -0.049 0.000 2.585 35 E HA -0.018 4.283 4.350 -0.082 0.000 0.252 35 E C -0.475 176.086 176.600 -0.066 0.000 0.981 35 E CA 0.858 57.221 56.400 -0.061 0.000 0.943 35 E CB 0.073 29.740 29.700 -0.055 0.000 0.923 35 E HN 0.288 nan 8.360 nan 0.000 0.486 36 M N 0.267 119.815 119.600 -0.087 0.000 2.682 36 M HA 0.496 4.927 4.480 -0.082 0.000 0.272 36 M C -0.906 175.323 176.300 -0.118 0.000 1.232 36 M CA -0.830 54.415 55.300 -0.092 0.000 0.849 36 M CB 1.304 33.845 32.600 -0.099 0.000 1.695 36 M HN 0.214 nan 8.290 nan 0.000 0.481 37 N N 1.784 120.426 118.700 -0.095 0.000 2.455 37 N HA 0.771 5.462 4.740 -0.082 0.000 0.280 37 N C -1.505 173.917 175.510 -0.146 0.000 1.055 37 N CA -0.472 52.529 53.050 -0.081 0.000 0.961 37 N CB 0.974 39.446 38.487 -0.025 0.000 1.121 37 N HN 0.607 nan 8.380 nan 0.000 0.476 38 L N 1.271 122.368 121.223 -0.211 0.000 2.371 38 L HA 0.615 4.906 4.340 -0.082 0.000 0.262 38 L C -2.233 174.625 176.870 -0.020 0.000 1.006 38 L CA -1.763 52.898 54.840 -0.297 0.000 0.818 38 L CB 2.631 44.169 42.059 -0.867 0.000 1.354 38 L HN 0.464 nan 8.230 nan 0.000 0.415 39 P HA 0.518 nan 4.420 nan 0.000 0.274 39 P C -0.199 177.252 177.300 0.252 0.000 1.237 39 P CA 0.101 63.280 63.100 0.132 0.000 0.793 39 P CB 0.950 32.693 31.700 0.071 0.000 0.977 40 G N -1.317 107.618 108.800 0.225 0.000 2.655 40 G HA2 0.320 4.231 3.960 -0.082 0.000 0.680 40 G HA3 0.320 4.231 3.960 -0.082 0.000 0.680 40 G C -0.715 174.308 174.900 0.204 0.000 1.302 40 G CA -0.396 44.830 45.100 0.211 0.000 0.872 40 G HN 0.633 nan 8.290 nan 0.000 0.540 41 K N 0.050 120.489 120.400 0.066 0.000 2.174 41 K HA 0.707 4.978 4.320 -0.082 0.000 0.275 41 K C 0.313 176.828 176.600 -0.142 0.000 1.015 41 K CA 0.352 56.581 56.287 -0.097 0.000 0.933 41 K CB 0.774 33.194 32.500 -0.133 0.000 1.025 41 K HN 1.735 nan 8.250 nan 0.000 0.463 42 W N -0.815 120.307 121.300 -0.295 0.000 2.761 42 W HA 0.751 5.355 4.660 -0.094 0.000 0.340 42 W C -0.310 176.055 176.519 -0.256 0.000 1.072 42 W CA -1.082 55.971 57.345 -0.488 0.000 1.215 42 W CB 0.454 29.353 29.460 -0.936 0.000 1.420 42 W HN 0.777 nan 8.180 nan 0.000 0.519 43 K N 2.501 122.946 120.400 0.074 0.000 2.164 43 K HA 0.654 4.925 4.320 -0.082 0.000 0.258 43 K C -3.052 173.702 176.600 0.257 0.000 0.951 43 K CA -1.768 54.553 56.287 0.056 0.000 0.844 43 K CB 0.892 33.392 32.500 0.001 0.000 1.099 43 K HN 0.322 nan 8.250 nan 0.000 0.435 44 P HA 0.388 nan 4.420 nan 0.000 0.282 44 P C -0.455 176.924 177.300 0.131 0.000 1.262 44 P CA -0.140 63.116 63.100 0.261 0.000 0.773 44 P CB 1.151 33.003 31.700 0.254 0.000 0.879 45 K N 2.459 122.923 120.400 0.107 0.000 2.378 45 K HA 0.864 5.135 4.320 -0.082 0.000 0.244 45 K C -0.759 175.893 176.600 0.085 0.000 1.039 45 K CA -0.695 55.642 56.287 0.083 0.000 0.863 45 K CB 1.392 33.937 32.500 0.074 0.000 1.326 45 K HN 0.453 nan 8.250 nan 0.000 0.460 46 M N 2.015 121.675 119.600 0.101 0.000 2.263 46 M HA 0.540 4.971 4.480 -0.082 0.000 0.295 46 M C -0.895 175.522 176.300 0.194 0.000 1.028 46 M CA -0.864 54.525 55.300 0.148 0.000 0.921 46 M CB 1.442 34.133 32.600 0.151 0.000 1.601 46 M HN 0.792 nan 8.290 nan 0.000 0.440 47 I N -0.481 120.185 120.570 0.160 0.000 2.740 47 I HA 1.069 5.190 4.170 -0.082 0.000 0.303 47 I C -0.328 175.736 176.117 -0.089 0.000 1.044 47 I CA -0.662 60.677 61.300 0.065 0.000 1.064 47 I CB 2.304 40.310 38.000 0.009 0.000 1.249 47 I HN 0.650 nan 8.210 nan 0.000 0.433 48 G N 1.577 110.142 108.800 -0.391 0.000 2.730 48 G HA2 0.851 4.762 3.960 -0.082 0.000 0.289 48 G HA3 0.851 4.762 3.960 -0.082 0.000 0.289 48 G C -0.873 173.748 174.900 -0.463 0.000 1.341 48 G CA -0.536 44.066 45.100 -0.831 0.000 0.932 48 G HN 1.148 nan 8.290 nan 0.000 0.481 49 G N -1.299 107.255 108.800 -0.410 0.000 2.588 49 G HA2 0.413 4.323 3.960 -0.082 0.000 0.281 49 G HA3 0.413 4.323 3.960 -0.082 0.000 0.281 49 G C 0.436 175.229 174.900 -0.179 0.000 1.223 49 G CA -0.133 44.830 45.100 -0.228 0.000 0.871 49 G HN 0.487 nan 8.290 nan 0.000 0.492 50 I N 1.460 121.965 120.570 -0.109 0.000 2.087 50 I HA -0.051 4.069 4.170 -0.082 0.000 0.240 50 I C 2.764 178.848 176.117 -0.056 0.000 1.054 50 I CA 2.591 63.848 61.300 -0.072 0.000 1.311 50 I CB -0.364 37.605 38.000 -0.052 0.000 1.024 50 I HN 0.558 nan 8.210 nan 0.000 0.402 51 G N -1.224 107.546 108.800 -0.050 0.000 3.181 51 G HA2 0.476 4.386 3.960 -0.082 0.000 0.219 51 G HA3 0.476 4.386 3.960 -0.082 0.000 0.219 51 G C 0.660 175.558 174.900 -0.003 0.000 1.182 51 G CA 0.521 45.608 45.100 -0.021 0.000 0.791 51 G HN 0.831 nan 8.290 nan 0.000 0.537 52 G N -0.719 108.059 108.800 -0.037 0.000 2.306 52 G HA2 0.087 3.998 3.960 -0.082 0.000 0.262 52 G HA3 0.087 3.998 3.960 -0.082 0.000 0.262 52 G C -0.908 173.936 174.900 -0.094 0.000 1.263 52 G CA -1.024 44.099 45.100 0.038 0.000 1.088 52 G HN 0.195 nan 8.290 nan 0.000 0.489 53 F N 0.851 120.801 119.950 -0.000 0.000 2.470 53 F HA 0.844 5.377 4.527 0.009 0.000 0.329 53 F C 1.022 176.822 175.800 0.000 0.000 1.072 53 F CA -0.398 57.603 58.000 0.001 0.000 0.989 53 F CB 1.789 40.791 39.000 0.003 0.000 1.193 53 F HN 0.671 nan 8.300 nan 0.000 0.481 54 I N -1.792 118.880 120.570 0.170 0.000 2.969 54 I HA 0.864 4.985 4.170 -0.082 0.000 0.307 54 I C -0.789 175.386 176.117 0.096 0.000 1.149 54 I CA -1.256 60.102 61.300 0.097 0.000 1.008 54 I CB 1.613 39.636 38.000 0.038 0.000 1.232 54 I HN 0.515 nan 8.210 nan 0.000 0.435 55 K N 3.541 123.979 120.400 0.063 0.000 2.172 55 K HA 0.826 5.096 4.320 -0.082 0.000 0.276 55 K C -0.569 176.043 176.600 0.020 0.000 1.013 55 K CA -0.080 56.239 56.287 0.052 0.000 0.913 55 K CB 1.250 33.777 32.500 0.044 0.000 1.055 55 K HN 1.142 nan 8.250 nan 0.000 0.461 56 V N -1.709 118.217 119.914 0.021 0.000 3.130 56 V HA 0.702 4.773 4.120 -0.082 0.000 0.310 56 V C -0.552 175.524 176.094 -0.030 0.000 1.158 56 V CA -1.459 60.833 62.300 -0.013 0.000 1.029 56 V CB 2.030 33.860 31.823 0.013 0.000 1.057 56 V HN 0.826 nan 8.190 nan 0.000 0.436 57 R N 1.588 122.023 120.500 -0.108 0.000 2.265 57 R HA 0.471 4.762 4.340 -0.082 0.000 0.319 57 R C -0.463 175.827 176.300 -0.017 0.000 1.006 57 R CA -0.363 55.624 56.100 -0.188 0.000 0.880 57 R CB 1.541 31.480 30.300 -0.602 0.000 1.077 57 R HN 0.877 nan 8.270 nan 0.000 0.454 58 Q N 3.010 122.817 119.800 0.011 0.000 2.257 58 Q HA 0.231 4.522 4.340 -0.082 0.000 0.255 58 Q C -1.476 174.468 176.000 -0.093 0.000 0.920 58 Q CA -0.453 55.373 55.803 0.038 0.000 0.927 58 Q CB 0.851 29.624 28.738 0.058 0.000 1.229 58 Q HN 0.504 nan 8.270 nan 0.000 0.433 59 Y N 2.097 122.460 120.300 0.104 0.000 2.361 59 Y HA 0.331 4.832 4.550 -0.081 0.000 0.337 59 Y C -0.443 175.498 175.900 0.068 0.000 0.965 59 Y CA -0.919 57.243 58.100 0.103 0.000 1.091 59 Y CB 1.752 40.261 38.460 0.081 0.000 1.182 59 Y HN 0.578 nan 8.280 nan 0.000 0.450 60 D N 2.444 122.953 120.400 0.181 0.000 2.268 60 D HA 0.182 4.773 4.640 -0.082 0.000 0.249 60 D C -0.324 176.040 176.300 0.106 0.000 1.008 60 D CA -0.419 53.651 54.000 0.116 0.000 0.939 60 D CB 1.486 42.330 40.800 0.073 0.000 1.170 60 D HN 0.614 nan 8.370 nan 0.000 0.468 61 Q N -0.011 119.834 119.800 0.076 0.000 2.435 61 Q HA -0.177 4.114 4.340 -0.082 0.000 0.312 61 Q C -0.551 175.486 176.000 0.061 0.000 1.333 61 Q CA 0.342 56.181 55.803 0.060 0.000 0.883 61 Q CB -0.657 28.111 28.738 0.050 0.000 1.170 61 Q HN 0.351 nan 8.270 nan 0.000 0.443 62 I N 0.696 121.305 120.570 0.065 0.000 2.396 62 I HA 0.306 4.427 4.170 -0.082 0.000 0.292 62 I C -1.963 174.171 176.117 0.029 0.000 0.999 62 I CA -2.514 58.815 61.300 0.048 0.000 1.310 62 I CB 0.686 38.712 38.000 0.043 0.000 1.404 62 I HN -0.081 nan 8.210 nan 0.000 0.496 63 P HA 0.338 nan 4.420 nan 0.000 0.286 63 P C -0.918 176.388 177.300 0.009 0.000 1.269 63 P CA -0.230 62.879 63.100 0.015 0.000 0.787 63 P CB 1.095 32.802 31.700 0.013 0.000 0.920 64 V N 2.835 122.757 119.914 0.013 0.000 2.623 64 V HA 0.312 4.383 4.120 -0.082 0.000 0.304 64 V C -0.199 175.908 176.094 0.021 0.000 1.054 64 V CA -0.614 61.692 62.300 0.011 0.000 0.882 64 V CB 2.099 33.928 31.823 0.009 0.000 1.002 64 V HN 0.466 nan 8.190 nan 0.000 0.424 65 E N 4.311 124.523 120.200 0.020 0.000 2.109 65 E HA 0.572 4.872 4.350 -0.082 0.000 0.278 65 E C -1.252 175.372 176.600 0.041 0.000 0.954 65 E CA -0.523 55.896 56.400 0.033 0.000 0.779 65 E CB 1.208 30.921 29.700 0.022 0.000 1.093 65 E HN 0.644 nan 8.360 nan 0.000 0.401 66 I N 4.653 125.263 120.570 0.066 0.000 2.359 66 I HA 0.157 4.277 4.170 -0.082 0.000 0.284 66 I C -0.082 176.101 176.117 0.110 0.000 1.018 66 I CA -0.724 60.611 61.300 0.059 0.000 1.173 66 I CB 1.042 39.060 38.000 0.030 0.000 1.326 66 I HN 0.729 nan 8.210 nan 0.000 0.462 67 C N 5.616 124.968 119.300 0.086 0.000 4.028 67 C HA -0.175 4.236 4.460 -0.082 0.000 0.300 67 C C 1.672 176.777 174.990 0.192 0.000 1.399 67 C CA 0.820 59.907 59.018 0.114 0.000 2.051 67 C CB -2.423 25.376 27.740 0.098 0.000 1.318 67 C HN 1.273 nan 8.230 nan 0.000 0.696 68 G N -1.146 107.719 108.800 0.109 0.000 2.284 68 G HA2 -0.245 3.666 3.960 -0.082 0.000 0.247 68 G HA3 -0.245 3.666 3.960 -0.082 0.000 0.247 68 G C -0.268 174.602 174.900 -0.049 0.000 1.012 68 G CA 0.595 45.706 45.100 0.018 0.000 0.618 68 G HN 0.859 nan 8.290 nan 0.000 0.521 69 H N 1.681 120.752 119.070 0.002 0.000 2.620 69 H HA 0.647 5.154 4.556 -0.082 0.000 0.313 69 H C 0.686 176.015 175.328 0.002 0.000 1.075 69 H CA 0.692 56.742 56.048 0.003 0.000 1.397 69 H CB 0.983 30.747 29.762 0.003 0.000 1.446 69 H HN 0.718 nan 8.280 nan 0.000 0.493 70 K N 1.506 121.956 120.400 0.082 0.000 2.174 70 K HA 0.805 5.076 4.320 -0.082 0.000 0.275 70 K C -0.186 176.448 176.600 0.056 0.000 1.015 70 K CA -0.234 56.084 56.287 0.052 0.000 0.933 70 K CB 0.868 33.382 32.500 0.023 0.000 1.025 70 K HN 0.852 nan 8.250 nan 0.000 0.463 71 A N 1.057 123.903 122.820 0.043 0.000 2.556 71 A HA 0.887 5.158 4.320 -0.082 0.000 0.294 71 A C -1.190 176.411 177.584 0.028 0.000 1.091 71 A CA -0.659 51.400 52.037 0.036 0.000 0.704 71 A CB 1.132 20.153 19.000 0.034 0.000 1.300 71 A HN 0.732 nan 8.150 nan 0.000 0.406 72 I N 0.953 121.540 120.570 0.027 0.000 2.534 72 I HA 0.640 4.761 4.170 -0.082 0.000 0.286 72 I C 0.356 176.492 176.117 0.031 0.000 1.094 72 I CA -0.067 61.250 61.300 0.028 0.000 1.055 72 I CB 2.128 40.144 38.000 0.026 0.000 1.225 72 I HN 1.031 nan 8.210 nan 0.000 0.435 73 G N 3.059 111.881 108.800 0.036 0.000 2.490 73 G HA2 0.350 4.261 3.960 -0.082 0.000 0.308 73 G HA3 0.350 4.261 3.960 -0.082 0.000 0.308 73 G C -1.172 173.760 174.900 0.054 0.000 1.286 73 G CA -0.521 44.603 45.100 0.040 0.000 0.825 73 G HN 0.286 nan 8.290 nan 0.000 0.479 74 T N 0.265 114.852 114.554 0.056 0.000 2.916 74 T HA 0.468 4.769 4.350 -0.082 0.000 0.303 74 T C -0.176 174.570 174.700 0.076 0.000 1.025 74 T CA 0.210 62.355 62.100 0.075 0.000 1.142 74 T CB 1.136 70.042 68.868 0.063 0.000 0.947 74 T HN 0.603 nan 8.240 nan 0.000 0.544 75 V N 4.876 124.858 119.914 0.114 0.000 2.577 75 V HA 0.434 4.505 4.120 -0.082 0.000 0.303 75 V C -0.306 175.882 176.094 0.157 0.000 1.042 75 V CA -0.901 61.459 62.300 0.100 0.000 0.872 75 V CB 1.725 33.585 31.823 0.062 0.000 0.998 75 V HN 0.703 nan 8.190 nan 0.000 0.423 76 L N 4.833 126.118 121.223 0.103 0.000 2.322 76 L HA 0.762 5.053 4.340 -0.082 0.000 0.279 76 L C -0.645 176.271 176.870 0.077 0.000 1.036 76 L CA -0.868 54.037 54.840 0.108 0.000 0.807 76 L CB 1.869 43.964 42.059 0.060 0.000 1.226 76 L HN 0.316 nan 8.230 nan 0.000 0.433 77 V N 1.446 121.412 119.914 0.087 0.000 2.604 77 V HA 0.963 5.033 4.120 -0.082 0.000 0.305 77 V C 0.292 176.371 176.094 -0.025 0.000 1.043 77 V CA -0.200 62.111 62.300 0.019 0.000 0.888 77 V CB 1.614 33.446 31.823 0.016 0.000 0.995 77 V HN 1.019 nan 8.190 nan 0.000 0.429 78 G N 4.485 113.264 108.800 -0.036 0.000 2.320 78 G HA2 0.373 4.284 3.960 -0.082 0.000 0.296 78 G HA3 0.373 4.284 3.960 -0.082 0.000 0.296 78 G C -3.087 171.793 174.900 -0.033 0.000 1.306 78 G CA -0.520 44.554 45.100 -0.043 0.000 0.836 78 G HN 0.408 nan 8.290 nan 0.000 0.517 79 P HA 0.124 nan 4.420 nan 0.000 0.251 79 P C 0.392 177.682 177.300 -0.018 0.000 1.624 79 P CA 0.560 63.647 63.100 -0.020 0.000 0.907 79 P CB -0.494 31.197 31.700 -0.014 0.000 1.867 80 T N 1.840 116.382 114.554 -0.021 0.000 2.897 80 T HA 0.250 4.551 4.350 -0.082 0.000 0.294 80 T C -0.906 173.782 174.700 -0.021 0.000 1.004 80 T CA -1.908 60.179 62.100 -0.021 0.000 1.106 80 T CB 0.615 69.470 68.868 -0.022 0.000 0.949 80 T HN 0.082 nan 8.240 nan 0.000 0.520 81 P HA 0.202 nan 4.420 nan 0.000 0.226 81 P C -0.120 177.169 177.300 -0.019 0.000 1.153 81 P CA 0.314 63.403 63.100 -0.019 0.000 0.777 81 P CB 0.153 31.841 31.700 -0.020 0.000 0.794 82 A N -0.681 122.126 122.820 -0.021 0.000 2.608 82 A HA 0.443 4.714 4.320 -0.082 0.000 0.292 82 A C -1.041 176.531 177.584 -0.021 0.000 1.066 82 A CA -0.772 51.253 52.037 -0.020 0.000 0.676 82 A CB 0.511 19.500 19.000 -0.019 0.000 1.277 82 A HN -0.159 nan 8.150 nan 0.000 0.413 83 N N 1.489 120.177 118.700 -0.020 0.000 2.475 83 N HA 0.479 5.170 4.740 -0.082 0.000 0.267 83 N C -0.417 175.082 175.510 -0.019 0.000 1.169 83 N CA 0.343 53.382 53.050 -0.020 0.000 0.947 83 N CB 0.675 39.150 38.487 -0.020 0.000 1.061 83 N HN 0.723 nan 8.380 nan 0.000 0.466 84 I N -0.880 119.679 120.570 -0.018 0.000 2.619 84 I HA 0.471 4.592 4.170 -0.082 0.000 0.292 84 I C -0.942 175.166 176.117 -0.015 0.000 1.100 84 I CA -0.969 60.320 61.300 -0.019 0.000 1.043 84 I CB 1.942 39.929 38.000 -0.022 0.000 1.239 84 I HN 0.041 nan 8.210 nan 0.000 0.420 85 I N 5.030 125.591 120.570 -0.015 0.000 2.304 85 I HA 0.451 4.572 4.170 -0.082 0.000 0.291 85 I C 1.022 177.131 176.117 -0.014 0.000 1.018 85 I CA 0.153 61.446 61.300 -0.012 0.000 1.260 85 I CB 0.720 38.712 38.000 -0.013 0.000 1.390 85 I HN 0.879 nan 8.210 nan 0.000 0.475 86 G N 5.820 114.614 108.800 -0.009 0.000 2.532 86 G HA2 0.329 4.240 3.960 -0.082 0.000 0.291 86 G HA3 0.329 4.240 3.960 -0.082 0.000 0.291 86 G C 0.862 175.757 174.900 -0.009 0.000 1.349 86 G CA -0.527 44.567 45.100 -0.011 0.000 1.038 86 G HN 0.590 nan 8.290 nan 0.000 0.518 87 R N 0.184 120.679 120.500 -0.008 0.000 2.193 87 R HA -0.113 4.178 4.340 -0.082 0.000 0.229 87 R C 2.301 178.600 176.300 -0.001 0.000 1.110 87 R CA 1.224 57.320 56.100 -0.006 0.000 0.988 87 R CB -0.114 30.183 30.300 -0.005 0.000 0.871 87 R HN 0.692 nan 8.270 nan 0.000 0.458 88 N N 1.100 119.802 118.700 0.004 0.000 2.223 88 N HA -0.177 4.514 4.740 -0.082 0.000 0.185 88 N C 1.483 176.999 175.510 0.010 0.000 1.016 88 N CA 1.350 54.406 53.050 0.009 0.000 0.863 88 N CB -0.142 38.354 38.487 0.015 0.000 0.983 88 N HN 0.293 nan 8.380 nan 0.000 0.429 89 L N -0.222 121.005 121.223 0.006 0.000 2.515 89 L HA 0.242 4.533 4.340 -0.082 0.000 0.223 89 L C 2.337 179.206 176.870 -0.002 0.000 1.079 89 L CA -0.030 54.814 54.840 0.007 0.000 0.857 89 L CB -0.046 42.017 42.059 0.008 0.000 1.050 89 L HN -0.016 nan 8.230 nan 0.000 0.476 90 L N 0.171 121.388 121.223 -0.009 0.000 2.093 90 L HA -0.156 4.135 4.340 -0.082 0.000 0.208 90 L C 2.806 179.665 176.870 -0.017 0.000 1.085 90 L CA 1.900 56.728 54.840 -0.020 0.000 0.755 90 L CB -0.907 41.139 42.059 -0.022 0.000 0.904 90 L HN 0.417 nan 8.230 nan 0.000 0.435 91 T N -3.482 111.068 114.554 -0.007 0.000 2.867 91 T HA -0.223 4.078 4.350 -0.082 0.000 0.268 91 T C 1.767 176.468 174.700 0.002 0.000 1.057 91 T CA 0.940 63.038 62.100 -0.003 0.000 1.136 91 T CB -0.252 68.618 68.868 0.002 0.000 0.874 91 T HN 0.357 nan 8.240 nan 0.000 0.466 92 Q N 0.868 120.672 119.800 0.006 0.000 2.167 92 Q HA 0.084 4.375 4.340 -0.082 0.000 0.202 92 Q C 2.137 178.150 176.000 0.023 0.000 0.970 92 Q CA 1.247 57.060 55.803 0.016 0.000 0.855 92 Q CB -0.339 28.411 28.738 0.021 0.000 0.911 92 Q HN 0.857 nan 8.270 nan 0.000 0.438 93 I N -3.784 116.789 120.570 0.005 0.000 3.855 93 I HA 0.387 4.508 4.170 -0.082 0.000 0.327 93 I C 0.560 176.655 176.117 -0.037 0.000 1.359 93 I CA 0.111 61.409 61.300 -0.004 0.000 1.142 93 I CB -0.190 37.767 38.000 -0.071 0.000 1.041 93 I HN 0.061 nan 8.210 nan 0.000 0.403 94 G N 1.832 110.624 108.800 -0.014 0.000 2.338 94 G HA2 -0.310 3.600 3.960 -0.082 0.000 0.296 94 G HA3 -0.310 3.600 3.960 -0.082 0.000 0.296 94 G C 0.056 174.935 174.900 -0.036 0.000 1.040 94 G CA 0.242 45.333 45.100 -0.015 0.000 1.004 94 G HN 0.640 nan 8.290 nan 0.000 0.509 95 C N 1.338 120.613 119.300 -0.042 0.000 2.401 95 C HA 0.936 5.347 4.460 -0.082 0.000 0.365 95 C C 1.016 175.992 174.990 -0.023 0.000 1.250 95 C CA 0.642 59.632 59.018 -0.046 0.000 2.131 95 C CB 0.412 28.119 27.740 -0.055 0.000 2.445 95 C HN 1.178 nan 8.230 nan 0.000 0.550 96 T N 3.960 118.504 114.554 -0.016 0.000 2.865 96 T HA 0.608 4.909 4.350 -0.082 0.000 0.294 96 T C -0.986 173.722 174.700 0.013 0.000 1.119 96 T CA -0.781 61.319 62.100 -0.000 0.000 1.007 96 T CB 0.952 69.820 68.868 0.001 0.000 1.225 96 T HN 0.625 nan 8.240 nan 0.000 0.515 97 L N 1.737 122.982 121.223 0.038 0.000 2.322 97 L HA 0.629 4.920 4.340 -0.082 0.000 0.279 97 L C -0.360 176.582 176.870 0.120 0.000 1.036 97 L CA -0.953 53.932 54.840 0.076 0.000 0.807 97 L CB 1.312 43.427 42.059 0.094 0.000 1.226 97 L HN 0.689 nan 8.230 nan 0.000 0.433 98 N N 3.251 122.048 118.700 0.162 0.000 2.264 98 N HA 0.679 5.370 4.740 -0.082 0.000 0.288 98 N C -1.206 174.471 175.510 0.277 0.000 1.094 98 N CA -0.291 52.839 53.050 0.133 0.000 0.817 98 N CB 2.910 41.422 38.487 0.040 0.000 1.604 98 N HN 0.464 nan 8.380 nan 0.000 0.473 99 F N 0.000 119.937 119.950 -0.022 0.000 2.286 99 F HA 0.000 4.478 4.527 -0.082 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574