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 2aid_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.304 177.300 0.006 0.000 1.155 1 P CA 0.000 63.112 63.100 0.021 0.000 0.800 1 P CB 0.000 31.715 31.700 0.024 0.000 0.726 2 Q N 0.631 120.439 119.800 0.013 0.000 2.322 2 Q HA 0.660 4.999 4.340 -0.002 0.000 0.265 2 Q C -1.046 174.963 176.000 0.014 0.000 0.985 2 Q CA -0.660 55.149 55.803 0.010 0.000 0.849 2 Q CB 1.033 29.782 28.738 0.018 0.000 1.274 2 Q HN 0.367 nan 8.270 nan 0.000 0.449 3 I N 4.237 124.809 120.570 0.003 0.000 2.355 3 I HA 0.257 4.426 4.170 -0.002 0.000 0.288 3 I C 0.462 176.573 176.117 -0.010 0.000 0.999 3 I CA -0.725 60.578 61.300 0.005 0.000 1.163 3 I CB 1.594 39.591 38.000 -0.005 0.000 1.316 3 I HN 0.691 nan 8.210 nan 0.000 0.454 4 T N 3.740 118.297 114.554 0.004 0.000 2.816 4 T HA 0.473 4.822 4.350 -0.002 0.000 0.282 4 T C 0.415 175.058 174.700 -0.095 0.000 0.993 4 T CA -0.605 61.453 62.100 -0.070 0.000 0.994 4 T CB 1.474 70.327 68.868 -0.025 0.000 1.025 4 T HN 0.479 nan 8.240 nan 0.000 0.529 5 L N 0.196 121.269 121.223 -0.249 0.000 3.017 5 L HA 0.327 4.666 4.340 -0.002 0.000 0.255 5 L C 0.936 177.713 176.870 -0.155 0.000 1.247 5 L CA -0.593 54.142 54.840 -0.176 0.000 1.038 5 L CB -0.266 41.677 42.059 -0.193 0.000 1.380 5 L HN 0.782 nan 8.230 nan 0.000 0.548 6 W N 1.029 122.324 121.300 -0.010 0.000 2.402 6 W HA -0.060 4.597 4.660 -0.004 0.000 0.286 6 W C 1.057 177.570 176.519 -0.010 0.000 1.221 6 W CA 0.286 57.625 57.345 -0.010 0.000 1.257 6 W CB 0.159 29.615 29.460 -0.007 0.000 1.120 6 W HN 0.027 nan 8.180 nan 0.000 0.551 7 K N -0.637 119.879 120.400 0.195 0.000 2.352 7 K HA 0.406 4.725 4.320 -0.002 0.000 0.240 7 K C -0.255 176.378 176.600 0.054 0.000 1.017 7 K CA -1.082 55.270 56.287 0.109 0.000 0.851 7 K CB 1.207 33.764 32.500 0.096 0.000 1.261 7 K HN -0.345 nan 8.250 nan 0.000 0.451 8 R N 2.165 122.686 120.500 0.034 0.000 2.538 8 R HA 0.023 4.362 4.340 -0.002 0.000 0.282 8 R C -1.913 174.394 176.300 0.012 0.000 1.009 8 R CA -0.944 55.165 56.100 0.014 0.000 1.063 8 R CB -0.056 30.250 30.300 0.010 0.000 0.945 8 R HN 0.336 nan 8.270 nan 0.000 0.414 9 P HA 0.036 nan 4.420 nan 0.000 0.237 9 P C -0.790 176.509 177.300 -0.001 0.000 1.788 9 P CA 0.220 63.320 63.100 -0.000 0.000 1.061 9 P CB 0.060 31.753 31.700 -0.012 0.000 1.967 10 L N 1.882 123.108 121.223 0.005 0.000 2.292 10 L HA 0.442 4.781 4.340 -0.002 0.000 0.284 10 L C 0.611 177.484 176.870 0.004 0.000 1.065 10 L CA -0.587 54.255 54.840 0.003 0.000 0.806 10 L CB 1.605 43.667 42.059 0.005 0.000 1.175 10 L HN 0.011 nan 8.230 nan 0.000 0.431 11 V N 1.793 121.708 119.914 0.002 0.000 3.074 11 V HA 0.425 4.544 4.120 -0.002 0.000 0.314 11 V C -0.051 176.046 176.094 0.005 0.000 1.117 11 V CA -0.474 61.828 62.300 0.003 0.000 1.014 11 V CB 2.816 34.637 31.823 -0.003 0.000 1.057 11 V HN 0.717 nan 8.190 nan 0.000 0.438 12 T N 4.545 119.105 114.554 0.009 0.000 2.817 12 T HA 0.585 4.934 4.350 -0.002 0.000 0.293 12 T C -0.361 174.345 174.700 0.011 0.000 0.964 12 T CA 0.072 62.177 62.100 0.009 0.000 1.085 12 T CB 0.069 68.944 68.868 0.012 0.000 0.921 12 T HN 0.552 nan 8.240 nan 0.000 0.502 13 I N 1.139 121.713 120.570 0.006 0.000 2.892 13 I HA 0.783 4.952 4.170 -0.002 0.000 0.306 13 I C -0.758 175.361 176.117 0.003 0.000 1.078 13 I CA -1.424 59.880 61.300 0.007 0.000 1.032 13 I CB 2.216 40.218 38.000 0.002 0.000 1.229 13 I HN 0.396 nan 8.210 nan 0.000 0.435 14 R N 4.543 125.045 120.500 0.004 0.000 2.532 14 R HA 0.742 5.081 4.340 -0.002 0.000 0.297 14 R C -1.647 174.649 176.300 -0.007 0.000 0.984 14 R CA -0.662 55.436 56.100 -0.002 0.000 0.884 14 R CB 2.358 32.658 30.300 0.001 0.000 1.182 14 R HN 0.605 nan 8.270 nan 0.000 0.442 15 I N 1.520 122.081 120.570 -0.016 0.000 2.534 15 I HA 0.519 4.688 4.170 -0.002 0.000 0.288 15 I C 0.840 176.939 176.117 -0.030 0.000 1.077 15 I CA -0.308 60.977 61.300 -0.025 0.000 1.051 15 I CB 2.069 40.046 38.000 -0.038 0.000 1.234 15 I HN 0.842 nan 8.210 nan 0.000 0.425 16 G N 4.423 113.206 108.800 -0.028 0.000 2.536 16 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.280 16 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.280 16 G C 0.619 175.508 174.900 -0.018 0.000 1.152 16 G CA 0.121 45.205 45.100 -0.026 0.000 0.970 16 G HN 1.291 nan 8.290 nan 0.000 0.549 17 G N -0.440 108.350 108.800 -0.017 0.000 3.899 17 G HA2 0.497 4.456 3.960 -0.002 0.000 0.293 17 G HA3 0.497 4.456 3.960 -0.002 0.000 0.293 17 G C 0.160 175.052 174.900 -0.013 0.000 1.054 17 G CA 0.342 45.434 45.100 -0.012 0.000 0.846 17 G HN 0.509 nan 8.290 nan 0.000 0.525 18 Q N 0.659 120.449 119.800 -0.018 0.000 2.274 18 Q HA 0.339 4.678 4.340 -0.002 0.000 0.256 18 Q C -0.599 175.393 176.000 -0.013 0.000 0.927 18 Q CA -0.774 55.018 55.803 -0.017 0.000 0.939 18 Q CB 2.520 31.243 28.738 -0.025 0.000 1.201 18 Q HN 0.252 nan 8.270 nan 0.000 0.426 19 L N 3.621 124.838 121.223 -0.010 0.000 2.281 19 L HA 0.360 4.699 4.340 -0.002 0.000 0.285 19 L C -0.753 176.112 176.870 -0.008 0.000 1.074 19 L CA 0.291 55.127 54.840 -0.006 0.000 0.817 19 L CB 0.343 42.400 42.059 -0.004 0.000 1.168 19 L HN 0.264 nan 8.230 nan 0.000 0.434 20 K N 3.650 124.045 120.400 -0.007 0.000 2.400 20 K HA 0.469 4.788 4.320 -0.002 0.000 0.246 20 K C -0.988 175.609 176.600 -0.005 0.000 0.995 20 K CA -0.623 55.658 56.287 -0.009 0.000 0.840 20 K CB 1.980 34.473 32.500 -0.013 0.000 1.293 20 K HN 0.770 nan 8.250 nan 0.000 0.445 21 E N -0.161 120.036 120.200 -0.005 0.000 2.202 21 E HA 0.775 5.124 4.350 -0.002 0.000 0.272 21 E C -1.139 175.458 176.600 -0.005 0.000 0.951 21 E CA -1.165 55.233 56.400 -0.003 0.000 0.813 21 E CB 1.938 31.637 29.700 -0.001 0.000 1.151 21 E HN 0.490 nan 8.360 nan 0.000 0.398 22 A N 2.446 125.264 122.820 -0.004 0.000 2.515 22 A HA 0.481 4.800 4.320 -0.002 0.000 0.298 22 A C -1.591 175.989 177.584 -0.007 0.000 1.059 22 A CA -0.883 51.151 52.037 -0.006 0.000 0.698 22 A CB 1.544 20.540 19.000 -0.007 0.000 1.289 22 A HN 0.561 nan 8.150 nan 0.000 0.404 23 L N 2.214 123.432 121.223 -0.008 0.000 2.290 23 L HA 0.489 4.828 4.340 -0.002 0.000 0.284 23 L C -0.611 176.251 176.870 -0.013 0.000 1.078 23 L CA -0.109 54.725 54.840 -0.010 0.000 0.815 23 L CB 0.334 42.386 42.059 -0.011 0.000 1.162 23 L HN 0.567 nan 8.230 nan 0.000 0.435 24 L N 5.264 126.478 121.223 -0.015 0.000 2.315 24 L HA 0.304 4.643 4.340 -0.002 0.000 0.283 24 L C -0.284 176.574 176.870 -0.020 0.000 1.089 24 L CA -0.068 54.761 54.840 -0.019 0.000 0.833 24 L CB 0.506 42.551 42.059 -0.023 0.000 1.170 24 L HN 0.587 nan 8.230 nan 0.000 0.442 25 D N 2.226 122.615 120.400 -0.019 0.000 2.408 25 D HA 0.095 4.734 4.640 -0.002 0.000 0.261 25 D C 1.190 177.479 176.300 -0.018 0.000 1.190 25 D CA -0.228 53.760 54.000 -0.019 0.000 0.910 25 D CB 1.515 42.304 40.800 -0.019 0.000 1.097 25 D HN 0.617 nan 8.370 nan 0.000 0.522 26 T N -0.536 114.007 114.554 -0.018 0.000 3.007 26 T HA -0.024 4.325 4.350 -0.002 0.000 0.270 26 T C 1.709 176.401 174.700 -0.014 0.000 1.107 26 T CA 0.820 62.912 62.100 -0.014 0.000 1.118 26 T CB 0.115 68.976 68.868 -0.011 0.000 0.889 26 T HN 0.285 nan 8.240 nan 0.000 0.506 27 G N 0.748 109.537 108.800 -0.019 0.000 2.880 27 G HA2 0.476 4.435 3.960 -0.002 0.000 0.209 27 G HA3 0.476 4.435 3.960 -0.002 0.000 0.209 27 G C 0.503 175.390 174.900 -0.020 0.000 1.157 27 G CA 0.046 45.134 45.100 -0.020 0.000 0.779 27 G HN 0.821 nan 8.290 nan 0.000 0.539 28 A N 0.554 123.363 122.820 -0.019 0.000 2.274 28 A HA 0.509 4.828 4.320 -0.002 0.000 0.309 28 A C 0.742 178.320 177.584 -0.010 0.000 1.226 28 A CA -0.448 51.579 52.037 -0.018 0.000 0.853 28 A CB 0.736 19.726 19.000 -0.018 0.000 1.146 28 A HN 0.063 nan 8.150 nan 0.000 0.518 29 D N 0.911 121.307 120.400 -0.007 0.000 2.178 29 D HA -0.044 4.595 4.640 -0.002 0.000 0.202 29 D C -0.114 176.190 176.300 0.005 0.000 0.974 29 D CA 1.444 55.445 54.000 0.001 0.000 0.841 29 D CB 0.205 41.008 40.800 0.004 0.000 0.953 29 D HN 0.611 nan 8.370 nan 0.000 0.478 30 D N -0.173 120.230 120.400 0.005 0.000 2.340 30 D HA 0.226 4.865 4.640 -0.002 0.000 0.240 30 D C -0.287 176.019 176.300 0.009 0.000 1.001 30 D CA -0.280 53.728 54.000 0.012 0.000 0.888 30 D CB 1.676 42.486 40.800 0.017 0.000 1.310 30 D HN -0.263 nan 8.370 nan 0.000 0.474 31 T N 0.661 115.225 114.554 0.016 0.000 2.743 31 T HA 0.398 4.747 4.350 -0.002 0.000 0.293 31 T C 0.188 174.899 174.700 0.018 0.000 0.945 31 T CA -0.595 61.513 62.100 0.013 0.000 1.030 31 T CB 0.615 69.493 68.868 0.017 0.000 0.912 31 T HN 0.240 nan 8.240 nan 0.000 0.483 32 V N 3.418 123.337 119.914 0.008 0.000 2.444 32 V HA 0.728 4.847 4.120 -0.002 0.000 0.294 32 V C -0.629 175.466 176.094 0.001 0.000 1.022 32 V CA -0.999 61.306 62.300 0.008 0.000 0.850 32 V CB 0.961 32.785 31.823 0.000 0.000 0.992 32 V HN 0.715 nan 8.190 nan 0.000 0.426 33 L N 3.619 124.842 121.223 0.001 0.000 2.319 33 L HA 0.644 4.983 4.340 -0.002 0.000 0.267 33 L C 0.583 177.443 176.870 -0.016 0.000 1.011 33 L CA -0.885 53.948 54.840 -0.011 0.000 0.818 33 L CB 2.115 44.163 42.059 -0.018 0.000 1.316 33 L HN 0.916 nan 8.230 nan 0.000 0.432 34 E N 0.227 120.414 120.200 -0.022 0.000 2.408 34 E HA 0.009 4.358 4.350 -0.002 0.000 0.259 34 E C -0.502 176.077 176.600 -0.034 0.000 1.110 34 E CA -0.684 55.701 56.400 -0.025 0.000 0.929 34 E CB 0.651 30.337 29.700 -0.023 0.000 0.971 34 E HN 0.416 nan 8.360 nan 0.000 0.438 35 E N 2.243 122.422 120.200 -0.035 0.000 2.606 35 E HA -0.019 4.330 4.350 -0.002 0.000 0.248 35 E C -0.485 176.084 176.600 -0.052 0.000 1.005 35 E CA 0.691 57.064 56.400 -0.045 0.000 0.946 35 E CB -0.005 29.671 29.700 -0.040 0.000 0.928 35 E HN 0.550 nan 8.360 nan 0.000 0.494 36 M N 2.289 121.846 119.600 -0.071 0.000 2.813 36 M HA 0.490 4.969 4.480 -0.002 0.000 0.270 36 M C -0.947 175.289 176.300 -0.108 0.000 1.267 36 M CA -1.029 54.221 55.300 -0.082 0.000 0.822 36 M CB 1.632 34.176 32.600 -0.092 0.000 1.671 36 M HN 0.112 nan 8.290 nan 0.000 0.468 37 N N 1.628 120.268 118.700 -0.100 0.000 2.485 37 N HA 0.586 5.325 4.740 -0.002 0.000 0.243 37 N C -1.920 173.496 175.510 -0.155 0.000 0.987 37 N CA -0.142 52.853 53.050 -0.091 0.000 0.940 37 N CB 0.944 39.408 38.487 -0.038 0.000 1.122 37 N HN 0.588 nan 8.380 nan 0.000 0.509 38 L N 3.577 124.619 121.223 -0.301 0.000 2.322 38 L HA 0.591 4.930 4.340 -0.002 0.000 0.269 38 L C -1.756 175.019 176.870 -0.159 0.000 1.012 38 L CA -1.808 52.809 54.840 -0.372 0.000 0.815 38 L CB 1.914 43.500 42.059 -0.789 0.000 1.295 38 L HN 0.345 nan 8.230 nan 0.000 0.438 39 P HA 0.268 nan 4.420 nan 0.000 0.269 39 P C -0.029 177.383 177.300 0.188 0.000 1.209 39 P CA 0.287 63.424 63.100 0.063 0.000 0.776 39 P CB 0.875 32.596 31.700 0.034 0.000 0.876 40 G N 1.150 110.079 108.800 0.214 0.000 2.655 40 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.680 40 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.680 40 G C -1.023 174.051 174.900 0.290 0.000 1.302 40 G CA -0.849 44.387 45.100 0.228 0.000 0.872 40 G HN 0.597 nan 8.290 nan 0.000 0.540 41 K N 0.121 120.610 120.400 0.149 0.000 2.154 41 K HA 0.530 4.849 4.320 -0.002 0.000 0.264 41 K C 0.386 176.968 176.600 -0.030 0.000 1.008 41 K CA -0.088 56.199 56.287 -0.000 0.000 0.937 41 K CB 1.021 33.475 32.500 -0.078 0.000 1.002 41 K HN 0.792 nan 8.250 nan 0.000 0.469 42 W N 0.918 122.073 121.300 -0.243 0.000 3.031 42 W HA 0.539 5.199 4.660 0.000 0.000 0.337 42 W C -1.044 175.330 176.519 -0.242 0.000 1.187 42 W CA -0.991 56.088 57.345 -0.444 0.000 1.166 42 W CB 0.811 29.718 29.460 -0.922 0.000 1.437 42 W HN 0.413 nan 8.180 nan 0.000 0.551 43 K N 1.756 122.230 120.400 0.124 0.000 2.422 43 K HA 0.553 4.872 4.320 -0.002 0.000 0.251 43 K C -2.854 173.919 176.600 0.289 0.000 0.933 43 K CA -1.853 54.485 56.287 0.084 0.000 0.798 43 K CB 2.762 35.252 32.500 -0.017 0.000 1.238 43 K HN 0.059 nan 8.250 nan 0.000 0.428 44 P HA 0.166 nan 4.420 nan 0.000 0.274 44 P C -1.160 176.210 177.300 0.118 0.000 1.231 44 P CA -0.277 62.962 63.100 0.232 0.000 0.790 44 P CB 1.047 32.899 31.700 0.253 0.000 0.951 45 K N 1.446 121.902 120.400 0.093 0.000 2.536 45 K HA 0.537 4.856 4.320 -0.002 0.000 0.269 45 K C -0.774 175.881 176.600 0.091 0.000 0.965 45 K CA -0.854 55.481 56.287 0.080 0.000 0.860 45 K CB 1.673 34.217 32.500 0.074 0.000 1.423 45 K HN 0.394 nan 8.250 nan 0.000 0.438 46 M N 3.993 123.661 119.600 0.114 0.000 2.205 46 M HA 0.427 4.906 4.480 -0.002 0.000 0.344 46 M C -0.452 176.019 176.300 0.286 0.000 1.085 46 M CA -0.674 54.740 55.300 0.191 0.000 1.001 46 M CB 0.581 33.273 32.600 0.154 0.000 1.626 46 M HN 0.516 nan 8.290 nan 0.000 0.442 47 I N -0.047 120.669 120.570 0.244 0.000 2.509 47 I HA 0.919 5.088 4.170 -0.002 0.000 0.293 47 I C 0.216 176.220 176.117 -0.189 0.000 1.020 47 I CA -0.795 60.564 61.300 0.098 0.000 1.088 47 I CB 2.114 40.123 38.000 0.016 0.000 1.267 47 I HN 0.635 nan 8.210 nan 0.000 0.430 48 G N 2.743 111.121 108.800 -0.704 0.000 2.379 48 G HA2 0.709 4.668 3.960 -0.002 0.000 0.327 48 G HA3 0.709 4.668 3.960 -0.002 0.000 0.327 48 G C -0.395 174.176 174.900 -0.550 0.000 1.145 48 G CA -0.465 43.852 45.100 -1.306 0.000 0.905 48 G HN 1.027 nan 8.290 nan 0.000 0.466 49 G N 0.257 108.820 108.800 -0.395 0.000 3.257 49 G HA2 0.488 4.447 3.960 -0.002 0.000 0.205 49 G HA3 0.488 4.447 3.960 -0.002 0.000 0.205 49 G C -0.375 174.421 174.900 -0.174 0.000 1.234 49 G CA -0.886 44.084 45.100 -0.215 0.000 0.918 49 G HN 0.538 nan 8.290 nan 0.000 0.602 50 I N 1.708 122.214 120.570 -0.107 0.000 2.587 50 I HA 0.315 4.484 4.170 -0.002 0.000 0.284 50 I C 1.531 177.610 176.117 -0.064 0.000 1.134 50 I CA 1.761 63.017 61.300 -0.073 0.000 1.410 50 I CB -0.100 37.870 38.000 -0.051 0.000 1.392 50 I HN 1.110 nan 8.210 nan 0.000 0.545 51 G N 4.268 113.039 108.800 -0.049 0.000 2.238 51 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.217 51 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.217 51 G C 0.467 175.362 174.900 -0.010 0.000 0.996 51 G CA 0.045 45.131 45.100 -0.023 0.000 0.632 51 G HN 1.469 nan 8.290 nan 0.000 0.503 52 G N -1.290 107.481 108.800 -0.049 0.000 2.302 52 G HA2 0.472 4.431 3.960 -0.002 0.000 0.276 52 G HA3 0.472 4.431 3.960 -0.002 0.000 0.276 52 G C -0.932 173.908 174.900 -0.100 0.000 1.316 52 G CA -0.208 44.910 45.100 0.031 0.000 0.988 52 G HN 0.937 nan 8.290 nan 0.000 0.479 53 F N 0.818 120.769 119.950 0.002 0.000 2.425 53 F HA 0.789 5.316 4.527 -0.001 0.000 0.331 53 F C 1.082 176.883 175.800 0.002 0.000 1.085 53 F CA -0.477 57.525 58.000 0.003 0.000 1.028 53 F CB 1.690 40.693 39.000 0.004 0.000 1.177 53 F HN 0.577 nan 8.300 nan 0.000 0.487 54 I N -0.527 120.131 120.570 0.147 0.000 2.785 54 I HA 0.537 4.706 4.170 -0.002 0.000 0.302 54 I C -0.972 175.210 176.117 0.108 0.000 1.069 54 I CA -1.165 60.192 61.300 0.095 0.000 1.045 54 I CB 2.105 40.127 38.000 0.036 0.000 1.236 54 I HN 0.409 nan 8.210 nan 0.000 0.429 55 K N 4.041 124.486 120.400 0.074 0.000 2.201 55 K HA 0.624 4.943 4.320 -0.002 0.000 0.278 55 K C -0.826 175.789 176.600 0.026 0.000 1.027 55 K CA -0.488 55.835 56.287 0.060 0.000 0.909 55 K CB 1.578 34.106 32.500 0.048 0.000 1.062 55 K HN 0.687 nan 8.250 nan 0.000 0.465 56 V N 0.962 120.892 119.914 0.025 0.000 3.126 56 V HA 0.661 4.780 4.120 -0.002 0.000 0.314 56 V C -0.867 175.211 176.094 -0.027 0.000 1.138 56 V CA -1.222 61.077 62.300 -0.003 0.000 1.034 56 V CB 1.804 33.639 31.823 0.021 0.000 1.075 56 V HN 0.772 nan 8.190 nan 0.000 0.442 57 R N 1.222 121.672 120.500 -0.083 0.000 2.494 57 R HA 0.519 4.858 4.340 -0.002 0.000 0.305 57 R C -0.880 175.378 176.300 -0.069 0.000 0.959 57 R CA -0.541 55.464 56.100 -0.157 0.000 0.864 57 R CB 2.176 32.095 30.300 -0.635 0.000 1.159 57 R HN 0.907 nan 8.270 nan 0.000 0.446 58 Q N 3.119 122.901 119.800 -0.030 0.000 2.303 58 Q HA 0.237 4.576 4.340 -0.002 0.000 0.257 58 Q C -1.484 174.452 176.000 -0.107 0.000 0.941 58 Q CA -0.366 55.438 55.803 0.001 0.000 0.931 58 Q CB 0.741 29.503 28.738 0.041 0.000 1.215 58 Q HN 0.515 nan 8.270 nan 0.000 0.437 59 Y N 2.081 122.443 120.300 0.104 0.000 2.393 59 Y HA 0.365 4.913 4.550 -0.003 0.000 0.341 59 Y C -0.249 175.692 175.900 0.069 0.000 0.988 59 Y CA -0.852 57.310 58.100 0.104 0.000 1.078 59 Y CB 1.739 40.247 38.460 0.079 0.000 1.203 59 Y HN 0.601 nan 8.280 nan 0.000 0.453 60 D N 1.894 122.413 120.400 0.198 0.000 2.326 60 D HA 0.181 4.820 4.640 -0.002 0.000 0.248 60 D C -0.303 176.066 176.300 0.114 0.000 1.001 60 D CA -0.259 53.816 54.000 0.125 0.000 0.961 60 D CB 1.281 42.131 40.800 0.083 0.000 1.183 60 D HN 0.505 nan 8.370 nan 0.000 0.502 61 Q N 0.016 119.863 119.800 0.079 0.000 2.453 61 Q HA -0.170 4.169 4.340 -0.002 0.000 0.294 61 Q C -0.501 175.533 176.000 0.057 0.000 1.295 61 Q CA 0.631 56.470 55.803 0.060 0.000 0.853 61 Q CB -1.069 27.701 28.738 0.054 0.000 1.193 61 Q HN 0.409 nan 8.270 nan 0.000 0.461 62 I N 1.373 121.977 120.570 0.058 0.000 2.342 62 I HA 0.249 4.418 4.170 -0.002 0.000 0.291 62 I C -1.867 174.263 176.117 0.021 0.000 1.010 62 I CA -2.378 58.941 61.300 0.032 0.000 1.308 62 I CB 0.756 38.770 38.000 0.022 0.000 1.400 62 I HN -0.141 nan 8.210 nan 0.000 0.488 63 P HA 0.259 nan 4.420 nan 0.000 0.276 63 P C -0.786 176.517 177.300 0.006 0.000 1.243 63 P CA -0.128 62.979 63.100 0.012 0.000 0.768 63 P CB 0.909 32.615 31.700 0.009 0.000 0.856 64 V N 3.044 122.966 119.914 0.012 0.000 2.709 64 V HA 0.370 4.489 4.120 -0.002 0.000 0.308 64 V C -0.102 176.004 176.094 0.020 0.000 1.062 64 V CA -0.639 61.667 62.300 0.010 0.000 0.901 64 V CB 2.210 34.039 31.823 0.009 0.000 1.003 64 V HN 0.467 nan 8.190 nan 0.000 0.425 65 E N 3.394 123.606 120.200 0.019 0.000 2.158 65 E HA 0.660 5.009 4.350 -0.002 0.000 0.271 65 E C -1.550 175.073 176.600 0.038 0.000 0.911 65 E CA -0.734 55.686 56.400 0.033 0.000 0.767 65 E CB 2.112 31.827 29.700 0.024 0.000 1.120 65 E HN 0.703 nan 8.360 nan 0.000 0.405 66 I N 3.519 124.125 120.570 0.061 0.000 2.468 66 I HA 0.250 4.419 4.170 -0.002 0.000 0.285 66 I C -0.679 175.489 176.117 0.085 0.000 1.039 66 I CA -0.317 61.012 61.300 0.048 0.000 1.074 66 I CB 0.857 38.869 38.000 0.021 0.000 1.228 66 I HN 0.713 nan 8.210 nan 0.000 0.436 67 C N 5.973 125.318 119.300 0.074 0.000 4.028 67 C HA -0.058 4.401 4.460 -0.002 0.000 0.300 67 C C 1.682 176.798 174.990 0.210 0.000 1.399 67 C CA 0.902 59.987 59.018 0.112 0.000 2.051 67 C CB -2.817 24.974 27.740 0.084 0.000 1.318 67 C HN 1.827 nan 8.230 nan 0.000 0.696 68 G N -0.886 107.987 108.800 0.121 0.000 2.168 68 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.263 68 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.263 68 G C -0.066 174.844 174.900 0.017 0.000 0.977 68 G CA 0.683 45.815 45.100 0.054 0.000 0.659 68 G HN 0.904 nan 8.290 nan 0.000 0.533 69 H N 0.594 119.665 119.070 0.002 0.000 2.458 69 H HA 0.340 4.896 4.556 -0.001 0.000 0.330 69 H C 0.033 175.362 175.328 0.002 0.000 1.111 69 H CA -0.536 55.513 56.048 0.002 0.000 1.245 69 H CB 1.121 30.885 29.762 0.003 0.000 1.456 69 H HN 0.038 nan 8.280 nan 0.000 0.488 70 K N 1.905 122.348 120.400 0.072 0.000 2.234 70 K HA 0.556 4.875 4.320 -0.002 0.000 0.282 70 K C -0.358 176.275 176.600 0.055 0.000 1.039 70 K CA -0.494 55.821 56.287 0.047 0.000 0.928 70 K CB 1.882 34.394 32.500 0.020 0.000 1.039 70 K HN 0.630 nan 8.250 nan 0.000 0.470 71 A N 3.391 126.237 122.820 0.044 0.000 2.454 71 A HA 0.824 5.143 4.320 -0.002 0.000 0.302 71 A C -0.935 176.666 177.584 0.028 0.000 1.079 71 A CA -0.814 51.245 52.037 0.037 0.000 0.731 71 A CB 1.059 20.080 19.000 0.035 0.000 1.299 71 A HN 0.647 nan 8.150 nan 0.000 0.413 72 I N 0.666 121.252 120.570 0.027 0.000 2.534 72 I HA 0.676 4.845 4.170 -0.002 0.000 0.288 72 I C 0.397 176.532 176.117 0.030 0.000 1.077 72 I CA 0.017 61.333 61.300 0.027 0.000 1.051 72 I CB 2.488 40.503 38.000 0.026 0.000 1.234 72 I HN 1.025 nan 8.210 nan 0.000 0.425 73 G N 2.837 111.659 108.800 0.036 0.000 2.489 73 G HA2 0.388 4.347 3.960 -0.002 0.000 0.305 73 G HA3 0.388 4.347 3.960 -0.002 0.000 0.305 73 G C -1.304 173.628 174.900 0.054 0.000 1.311 73 G CA -0.557 44.567 45.100 0.040 0.000 0.813 73 G HN 0.331 nan 8.290 nan 0.000 0.480 74 T N 0.041 114.630 114.554 0.058 0.000 2.901 74 T HA 0.497 4.846 4.350 -0.002 0.000 0.301 74 T C -0.289 174.457 174.700 0.077 0.000 1.012 74 T CA 0.075 62.221 62.100 0.077 0.000 1.135 74 T CB 1.438 70.345 68.868 0.066 0.000 0.936 74 T HN 0.539 nan 8.240 nan 0.000 0.539 75 V N 4.298 124.280 119.914 0.112 0.000 2.656 75 V HA 0.462 4.581 4.120 -0.002 0.000 0.307 75 V C -0.574 175.607 176.094 0.144 0.000 1.051 75 V CA -0.871 61.489 62.300 0.100 0.000 0.893 75 V CB 1.866 33.736 31.823 0.078 0.000 0.999 75 V HN 0.695 nan 8.190 nan 0.000 0.426 76 L N 5.461 126.742 121.223 0.097 0.000 2.296 76 L HA 0.628 4.967 4.340 -0.002 0.000 0.286 76 L C -0.569 176.348 176.870 0.079 0.000 1.023 76 L CA -0.765 54.132 54.840 0.095 0.000 0.812 76 L CB 1.786 43.878 42.059 0.056 0.000 1.223 76 L HN 0.302 nan 8.230 nan 0.000 0.421 77 V N 2.521 122.493 119.914 0.096 0.000 2.394 77 V HA 0.874 4.993 4.120 -0.002 0.000 0.282 77 V C 0.496 176.586 176.094 -0.006 0.000 1.031 77 V CA -0.154 62.172 62.300 0.043 0.000 0.881 77 V CB 1.287 33.151 31.823 0.068 0.000 0.982 77 V HN 0.965 nan 8.190 nan 0.000 0.451 78 G N 5.025 113.815 108.800 -0.017 0.000 2.606 78 G HA2 0.561 4.520 3.960 -0.002 0.000 0.300 78 G HA3 0.561 4.520 3.960 -0.002 0.000 0.300 78 G C -3.173 171.714 174.900 -0.022 0.000 1.360 78 G CA -0.805 44.280 45.100 -0.026 0.000 0.783 78 G HN 0.428 nan 8.290 nan 0.000 0.484 79 P HA 0.227 nan 4.420 nan 0.000 0.252 79 P C -0.375 176.918 177.300 -0.012 0.000 1.727 79 P CA 0.410 63.501 63.100 -0.015 0.000 1.134 79 P CB 0.424 32.117 31.700 -0.011 0.000 1.876 80 T N 2.991 117.537 114.554 -0.014 0.000 2.863 80 T HA 0.475 4.824 4.350 -0.002 0.000 0.285 80 T C -1.496 173.196 174.700 -0.013 0.000 1.009 80 T CA -2.183 59.909 62.100 -0.013 0.000 0.989 80 T CB 1.532 70.391 68.868 -0.014 0.000 1.004 80 T HN 0.047 nan 8.240 nan 0.000 0.455 81 P HA 0.115 nan 4.420 nan 0.000 0.225 81 P C 0.005 177.299 177.300 -0.011 0.000 1.156 81 P CA 0.453 63.546 63.100 -0.011 0.000 0.787 81 P CB 0.017 31.712 31.700 -0.009 0.000 0.802 82 V N -0.624 119.283 119.914 -0.012 0.000 2.680 82 V HA 0.418 4.537 4.120 -0.002 0.000 0.309 82 V C -0.151 175.935 176.094 -0.012 0.000 1.052 82 V CA -1.308 60.985 62.300 -0.011 0.000 0.908 82 V CB 1.643 33.459 31.823 -0.011 0.000 1.001 82 V HN -0.120 nan 8.190 nan 0.000 0.431 83 N N 2.781 121.474 118.700 -0.012 0.000 2.470 83 N HA 0.505 5.244 4.740 -0.002 0.000 0.268 83 N C -0.847 174.657 175.510 -0.010 0.000 1.136 83 N CA 0.071 53.114 53.050 -0.011 0.000 0.961 83 N CB 1.690 40.170 38.487 -0.012 0.000 1.067 83 N HN 0.646 nan 8.380 nan 0.000 0.468 84 I N 3.276 123.840 120.570 -0.010 0.000 2.389 84 I HA 0.266 4.435 4.170 -0.002 0.000 0.288 84 I C -0.163 175.950 176.117 -0.007 0.000 0.999 84 I CA -0.636 60.658 61.300 -0.011 0.000 1.129 84 I CB 1.462 39.454 38.000 -0.014 0.000 1.288 84 I HN 0.191 nan 8.210 nan 0.000 0.444 85 I N 5.753 126.318 120.570 -0.008 0.000 2.304 85 I HA 0.376 4.545 4.170 -0.002 0.000 0.291 85 I C 0.868 176.980 176.117 -0.008 0.000 1.018 85 I CA 0.036 61.333 61.300 -0.006 0.000 1.260 85 I CB 0.589 38.584 38.000 -0.009 0.000 1.390 85 I HN 0.612 nan 8.210 nan 0.000 0.475 86 G N 5.609 114.407 108.800 -0.004 0.000 2.557 86 G HA2 0.402 4.361 3.960 -0.002 0.000 0.302 86 G HA3 0.402 4.361 3.960 -0.002 0.000 0.302 86 G C 0.847 175.745 174.900 -0.003 0.000 1.311 86 G CA -0.524 44.574 45.100 -0.004 0.000 1.030 86 G HN 0.567 nan 8.290 nan 0.000 0.509 87 R N 0.094 120.593 120.500 -0.002 0.000 2.159 87 R HA -0.132 4.207 4.340 -0.002 0.000 0.237 87 R C 2.396 178.698 176.300 0.003 0.000 1.131 87 R CA 1.523 57.622 56.100 -0.001 0.000 0.982 87 R CB -0.085 30.215 30.300 -0.000 0.000 0.868 87 R HN 0.675 nan 8.270 nan 0.000 0.453 88 N N 0.931 119.635 118.700 0.007 0.000 2.223 88 N HA -0.182 4.557 4.740 -0.002 0.000 0.185 88 N C 1.492 177.009 175.510 0.012 0.000 1.016 88 N CA 1.430 54.487 53.050 0.012 0.000 0.863 88 N CB -0.205 38.293 38.487 0.018 0.000 0.983 88 N HN 0.298 nan 8.380 nan 0.000 0.429 89 L N -0.127 121.102 121.223 0.010 0.000 2.357 89 L HA 0.216 4.555 4.340 -0.002 0.000 0.211 89 L C 2.395 179.266 176.870 0.002 0.000 1.075 89 L CA 0.048 54.894 54.840 0.010 0.000 0.830 89 L CB -0.178 41.887 42.059 0.011 0.000 0.996 89 L HN -0.005 nan 8.230 nan 0.000 0.467 90 L N 0.277 121.497 121.223 -0.006 0.000 2.127 90 L HA -0.197 4.142 4.340 -0.002 0.000 0.211 90 L C 2.756 179.617 176.870 -0.015 0.000 1.089 90 L CA 1.928 56.758 54.840 -0.017 0.000 0.757 90 L CB -0.898 41.150 42.059 -0.018 0.000 0.899 90 L HN 0.455 nan 8.230 nan 0.000 0.434 91 T N -4.011 110.541 114.554 -0.004 0.000 2.951 91 T HA -0.179 4.170 4.350 -0.002 0.000 0.268 91 T C 1.735 176.439 174.700 0.006 0.000 1.073 91 T CA 0.721 62.820 62.100 -0.000 0.000 1.134 91 T CB -0.165 68.705 68.868 0.003 0.000 0.884 91 T HN 0.372 nan 8.240 nan 0.000 0.479 92 Q N 0.850 120.656 119.800 0.011 0.000 2.230 92 Q HA 0.121 4.460 4.340 -0.002 0.000 0.202 92 Q C 2.159 178.183 176.000 0.038 0.000 0.963 92 Q CA 1.174 56.991 55.803 0.024 0.000 0.866 92 Q CB -0.347 28.407 28.738 0.027 0.000 0.931 92 Q HN 0.849 nan 8.270 nan 0.000 0.452 93 I N -4.155 116.427 120.570 0.021 0.000 3.861 93 I HA 0.385 4.554 4.170 -0.002 0.000 0.329 93 I C 0.709 176.822 176.117 -0.007 0.000 1.321 93 I CA 0.314 61.630 61.300 0.028 0.000 1.126 93 I CB -0.037 37.919 38.000 -0.073 0.000 1.018 93 I HN 0.097 nan 8.210 nan 0.000 0.407 94 G N 1.706 110.507 108.800 0.002 0.000 2.221 94 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.265 94 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.265 94 G C 0.176 175.059 174.900 -0.028 0.000 1.041 94 G CA 0.175 45.274 45.100 -0.002 0.000 0.807 94 G HN 0.642 nan 8.290 nan 0.000 0.502 95 C N 0.518 119.792 119.300 -0.044 0.000 2.527 95 C HA 0.854 5.313 4.460 -0.002 0.000 0.396 95 C C 0.929 175.904 174.990 -0.026 0.000 1.289 95 C CA 0.729 59.718 59.018 -0.048 0.000 2.047 95 C CB 0.958 28.664 27.740 -0.058 0.000 2.568 95 C HN 0.701 nan 8.230 nan 0.000 0.573 96 T N 5.051 119.593 114.554 -0.021 0.000 2.906 96 T HA 0.567 4.916 4.350 -0.002 0.000 0.295 96 T C -1.111 173.588 174.700 -0.001 0.000 1.075 96 T CA -0.458 61.635 62.100 -0.011 0.000 1.005 96 T CB 0.951 69.811 68.868 -0.014 0.000 1.136 96 T HN 0.683 nan 8.240 nan 0.000 0.498 97 L N 3.423 124.655 121.223 0.015 0.000 2.322 97 L HA 0.625 4.964 4.340 -0.002 0.000 0.279 97 L C -0.530 176.374 176.870 0.057 0.000 1.036 97 L CA -0.707 54.162 54.840 0.048 0.000 0.807 97 L CB 1.420 43.532 42.059 0.087 0.000 1.226 97 L HN 0.679 nan 8.230 nan 0.000 0.433 98 N N 2.642 121.396 118.700 0.089 0.000 2.287 98 N HA 0.711 5.450 4.740 -0.002 0.000 0.289 98 N C -1.295 174.313 175.510 0.164 0.000 1.066 98 N CA -0.483 52.591 53.050 0.040 0.000 0.841 98 N CB 2.096 40.582 38.487 -0.001 0.000 1.599 98 N HN 0.402 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574