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 1a8g_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.319 177.300 0.031 0.000 1.155 1 P CA 0.000 63.125 63.100 0.042 0.000 0.800 1 P CB 0.000 31.726 31.700 0.044 0.000 0.726 2 Q N 1.326 121.147 119.800 0.034 0.000 2.331 2 Q HA 0.560 4.887 4.340 -0.021 0.000 0.257 2 Q C -0.954 175.071 176.000 0.041 0.000 0.957 2 Q CA -0.454 55.370 55.803 0.035 0.000 0.923 2 Q CB 0.614 29.376 28.738 0.040 0.000 1.212 2 Q HN 0.369 nan 8.270 nan 0.000 0.443 3 I N 4.101 124.693 120.570 0.036 0.000 2.339 3 I HA 0.241 4.398 4.170 -0.021 0.000 0.290 3 I C 0.435 176.581 176.117 0.048 0.000 0.994 3 I CA -0.654 60.671 61.300 0.042 0.000 1.191 3 I CB 1.617 39.632 38.000 0.024 0.000 1.343 3 I HN 0.624 nan 8.210 nan 0.000 0.458 4 T N 3.743 118.348 114.554 0.085 0.000 2.918 4 T HA 0.536 4.874 4.350 -0.021 0.000 0.283 4 T C 0.290 175.006 174.700 0.027 0.000 1.001 4 T CA -0.731 61.424 62.100 0.091 0.000 1.041 4 T CB 1.646 70.663 68.868 0.249 0.000 1.028 4 T HN 0.460 nan 8.240 nan 0.000 0.511 5 L N 0.989 122.106 121.223 -0.176 0.000 2.928 5 L HA 0.324 4.652 4.340 -0.021 0.000 0.246 5 L C 0.882 177.586 176.870 -0.278 0.000 1.239 5 L CA -0.612 54.107 54.840 -0.203 0.000 1.035 5 L CB -0.389 41.541 42.059 -0.215 0.000 1.360 5 L HN 0.776 nan 8.230 nan 0.000 0.529 6 W N 0.397 121.695 121.300 -0.003 0.000 2.421 6 W HA -0.049 4.599 4.660 -0.021 0.000 0.270 6 W C 1.076 177.593 176.519 -0.004 0.000 1.233 6 W CA 0.316 57.659 57.345 -0.004 0.000 1.226 6 W CB -0.015 29.444 29.460 -0.002 0.000 1.121 6 W HN 0.231 nan 8.180 nan 0.000 0.579 7 Q N -0.673 119.226 119.800 0.165 0.000 2.433 7 Q HA 0.353 4.680 4.340 -0.021 0.000 0.279 7 Q C -0.155 175.871 176.000 0.043 0.000 1.105 7 Q CA -1.130 54.732 55.803 0.098 0.000 0.815 7 Q CB 1.791 30.589 28.738 0.100 0.000 1.403 7 Q HN -0.163 nan 8.270 nan 0.000 0.435 8 R N 2.319 122.834 120.500 0.025 0.000 2.523 8 R HA -0.002 4.325 4.340 -0.021 0.000 0.281 8 R C -1.936 174.371 176.300 0.012 0.000 0.969 8 R CA -0.561 55.544 56.100 0.008 0.000 1.093 8 R CB -0.171 30.132 30.300 0.006 0.000 0.917 8 R HN 0.331 nan 8.270 nan 0.000 0.408 9 P HA 0.033 nan 4.420 nan 0.000 0.249 9 P C -0.651 176.653 177.300 0.006 0.000 1.737 9 P CA 0.302 63.405 63.100 0.006 0.000 1.128 9 P CB 0.084 31.781 31.700 -0.004 0.000 1.942 10 L N 2.239 123.468 121.223 0.011 0.000 2.379 10 L HA 0.624 4.951 4.340 -0.021 0.000 0.269 10 L C 0.536 177.413 176.870 0.011 0.000 1.084 10 L CA -0.856 53.989 54.840 0.008 0.000 0.802 10 L CB 1.611 43.675 42.059 0.009 0.000 1.175 10 L HN 0.016 nan 8.230 nan 0.000 0.448 11 V N 0.068 119.987 119.914 0.009 0.000 3.012 11 V HA 0.332 4.439 4.120 -0.021 0.000 0.307 11 V C -0.496 175.605 176.094 0.012 0.000 1.166 11 V CA -0.489 61.819 62.300 0.013 0.000 0.974 11 V CB 2.895 34.724 31.823 0.009 0.000 1.040 11 V HN 0.818 nan 8.190 nan 0.000 0.428 12 T N 6.196 120.760 114.554 0.016 0.000 2.832 12 T HA 0.586 4.923 4.350 -0.021 0.000 0.296 12 T C -0.150 174.560 174.700 0.017 0.000 0.968 12 T CA 0.172 62.280 62.100 0.014 0.000 1.107 12 T CB 0.215 69.092 68.868 0.014 0.000 0.916 12 T HN 0.617 nan 8.240 nan 0.000 0.517 13 I N -0.361 120.215 120.570 0.010 0.000 2.957 13 I HA 0.788 4.946 4.170 -0.021 0.000 0.310 13 I C -0.609 175.510 176.117 0.003 0.000 1.063 13 I CA -1.353 59.953 61.300 0.010 0.000 1.033 13 I CB 2.309 40.312 38.000 0.004 0.000 1.230 13 I HN 0.399 nan 8.210 nan 0.000 0.447 14 K N 4.149 124.550 120.400 0.002 0.000 2.578 14 K HA 0.700 5.007 4.320 -0.021 0.000 0.250 14 K C -2.073 174.521 176.600 -0.010 0.000 0.955 14 K CA -0.485 55.799 56.287 -0.005 0.000 0.825 14 K CB 1.603 34.102 32.500 -0.001 0.000 1.151 14 K HN 0.722 nan 8.250 nan 0.000 0.432 15 I N 1.956 122.514 120.570 -0.020 0.000 2.569 15 I HA 0.401 4.559 4.170 -0.021 0.000 0.290 15 I C 0.581 176.672 176.117 -0.043 0.000 1.088 15 I CA -0.638 60.642 61.300 -0.033 0.000 1.047 15 I CB 2.061 40.033 38.000 -0.047 0.000 1.237 15 I HN 0.735 nan 8.210 nan 0.000 0.421 16 G N 3.635 112.406 108.800 -0.049 0.000 2.366 16 G HA2 0.127 4.075 3.960 -0.021 0.000 0.299 16 G HA3 0.127 4.075 3.960 -0.021 0.000 0.299 16 G C 1.064 175.942 174.900 -0.037 0.000 1.020 16 G CA 0.688 45.755 45.100 -0.054 0.000 1.026 16 G HN 2.089 nan 8.290 nan 0.000 0.512 17 G N -1.894 106.890 108.800 -0.026 0.000 2.189 17 G HA2 -0.281 3.667 3.960 -0.021 0.000 0.267 17 G HA3 -0.281 3.667 3.960 -0.021 0.000 0.267 17 G C 0.255 175.144 174.900 -0.018 0.000 0.975 17 G CA 1.241 46.330 45.100 -0.018 0.000 0.644 17 G HN 1.186 nan 8.290 nan 0.000 0.537 18 Q N -0.713 119.074 119.800 -0.022 0.000 2.333 18 Q HA 0.658 4.986 4.340 -0.021 0.000 0.267 18 Q C -0.650 175.340 176.000 -0.017 0.000 1.012 18 Q CA -1.052 54.739 55.803 -0.021 0.000 0.824 18 Q CB 1.783 30.503 28.738 -0.029 0.000 1.290 18 Q HN 0.111 nan 8.270 nan 0.000 0.449 19 L N 3.264 124.480 121.223 -0.013 0.000 2.278 19 L HA 0.352 4.680 4.340 -0.021 0.000 0.287 19 L C -0.281 176.584 176.870 -0.009 0.000 1.072 19 L CA 0.349 55.183 54.840 -0.009 0.000 0.819 19 L CB 0.436 42.492 42.059 -0.006 0.000 1.176 19 L HN 0.426 nan 8.230 nan 0.000 0.435 20 K N 1.811 122.206 120.400 -0.008 0.000 2.395 20 K HA 0.605 4.912 4.320 -0.021 0.000 0.245 20 K C -1.066 175.531 176.600 -0.004 0.000 1.017 20 K CA -0.738 55.544 56.287 -0.008 0.000 0.852 20 K CB 1.602 34.095 32.500 -0.013 0.000 1.311 20 K HN 0.466 nan 8.250 nan 0.000 0.452 21 E N 0.336 120.533 120.200 -0.004 0.000 2.224 21 E HA 0.693 5.031 4.350 -0.021 0.000 0.265 21 E C -1.733 174.866 176.600 -0.002 0.000 0.878 21 E CA -0.798 55.602 56.400 -0.000 0.000 0.759 21 E CB 1.530 31.231 29.700 0.001 0.000 1.164 21 E HN 0.591 nan 8.360 nan 0.000 0.414 22 A N 4.405 127.225 122.820 -0.000 0.000 2.413 22 A HA 0.508 4.816 4.320 -0.021 0.000 0.307 22 A C -1.397 176.187 177.584 -0.001 0.000 1.087 22 A CA -0.783 51.253 52.037 -0.002 0.000 0.750 22 A CB 1.332 20.330 19.000 -0.002 0.000 1.296 22 A HN 0.643 nan 8.150 nan 0.000 0.423 23 L N 2.208 123.429 121.223 -0.003 0.000 2.276 23 L HA 0.381 4.708 4.340 -0.021 0.000 0.286 23 L C -1.228 175.638 176.870 -0.006 0.000 1.061 23 L CA -0.647 54.190 54.840 -0.004 0.000 0.807 23 L CB 0.853 42.909 42.059 -0.005 0.000 1.177 23 L HN 0.693 nan 8.230 nan 0.000 0.429 24 L N 5.553 126.771 121.223 -0.008 0.000 2.342 24 L HA 0.229 4.557 4.340 -0.021 0.000 0.285 24 L C -0.152 176.710 176.870 -0.012 0.000 1.095 24 L CA 0.426 55.260 54.840 -0.011 0.000 0.843 24 L CB 0.195 42.246 42.059 -0.013 0.000 1.201 24 L HN 0.470 nan 8.230 nan 0.000 0.445 25 D N 1.508 121.902 120.400 -0.010 0.000 2.460 25 D HA 0.150 4.778 4.640 -0.021 0.000 0.232 25 D C 1.232 177.527 176.300 -0.009 0.000 1.079 25 D CA -0.054 53.939 54.000 -0.010 0.000 0.864 25 D CB 1.314 42.109 40.800 -0.008 0.000 1.048 25 D HN 0.631 nan 8.370 nan 0.000 0.523 26 T N -0.088 114.460 114.554 -0.010 0.000 2.962 26 T HA -0.005 4.332 4.350 -0.021 0.000 0.270 26 T C 1.525 176.223 174.700 -0.004 0.000 1.088 26 T CA 0.612 62.708 62.100 -0.006 0.000 1.127 26 T CB 0.059 68.924 68.868 -0.005 0.000 0.883 26 T HN 0.314 nan 8.240 nan 0.000 0.493 27 G N 0.563 109.359 108.800 -0.008 0.000 3.518 27 G HA2 0.572 4.519 3.960 -0.021 0.000 0.273 27 G HA3 0.572 4.519 3.960 -0.021 0.000 0.273 27 G C 0.123 175.022 174.900 -0.001 0.000 1.199 27 G CA -0.108 44.988 45.100 -0.006 0.000 0.899 27 G HN 0.786 nan 8.290 nan 0.000 0.533 28 A N 0.206 123.027 122.820 0.000 0.000 2.311 28 A HA 0.546 4.853 4.320 -0.021 0.000 0.306 28 A C 0.464 178.052 177.584 0.006 0.000 1.189 28 A CA -0.569 51.471 52.037 0.004 0.000 0.791 28 A CB 1.028 20.030 19.000 0.003 0.000 1.172 28 A HN 0.078 nan 8.150 nan 0.000 0.481 29 D N 0.942 121.348 120.400 0.009 0.000 2.312 29 D HA -0.007 4.620 4.640 -0.021 0.000 0.211 29 D C -0.172 176.137 176.300 0.014 0.000 0.964 29 D CA 1.330 55.336 54.000 0.011 0.000 0.877 29 D CB 0.431 41.239 40.800 0.012 0.000 0.924 29 D HN 0.574 nan 8.370 nan 0.000 0.515 30 D N -0.465 119.944 120.400 0.016 0.000 2.490 30 D HA 0.252 4.879 4.640 -0.021 0.000 0.232 30 D C -0.475 175.837 176.300 0.019 0.000 1.053 30 D CA -0.321 53.691 54.000 0.021 0.000 0.914 30 D CB 2.108 42.924 40.800 0.026 0.000 1.431 30 D HN -0.286 nan 8.370 nan 0.000 0.483 31 T N 0.587 115.156 114.554 0.024 0.000 2.749 31 T HA 0.408 4.746 4.350 -0.021 0.000 0.287 31 T C -0.405 174.310 174.700 0.025 0.000 0.970 31 T CA -0.491 61.621 62.100 0.021 0.000 0.980 31 T CB 1.087 69.968 68.868 0.021 0.000 0.924 31 T HN 0.127 nan 8.240 nan 0.000 0.456 32 V N 6.416 126.340 119.914 0.018 0.000 2.531 32 V HA 0.722 4.830 4.120 -0.021 0.000 0.301 32 V C -1.399 174.700 176.094 0.008 0.000 1.034 32 V CA -0.790 61.521 62.300 0.018 0.000 0.865 32 V CB 1.164 32.997 31.823 0.016 0.000 0.995 32 V HN 0.791 nan 8.190 nan 0.000 0.424 33 L N 4.276 125.502 121.223 0.006 0.000 2.341 33 L HA 0.672 5.000 4.340 -0.021 0.000 0.267 33 L C 0.045 176.907 176.870 -0.012 0.000 1.009 33 L CA -0.884 53.953 54.840 -0.006 0.000 0.819 33 L CB 1.869 43.920 42.059 -0.013 0.000 1.323 33 L HN 0.526 nan 8.230 nan 0.000 0.425 34 E N 1.462 121.652 120.200 -0.018 0.000 2.398 34 E HA 0.008 4.346 4.350 -0.021 0.000 0.263 34 E C -0.412 176.170 176.600 -0.030 0.000 1.046 34 E CA -0.087 56.299 56.400 -0.023 0.000 0.908 34 E CB 0.675 30.362 29.700 -0.022 0.000 0.963 34 E HN 0.319 nan 8.360 nan 0.000 0.431 35 E N 2.293 122.471 120.200 -0.035 0.000 2.900 35 E HA -0.123 4.215 4.350 -0.021 0.000 0.259 35 E C 0.223 176.797 176.600 -0.043 0.000 0.918 35 E CA 0.940 57.314 56.400 -0.044 0.000 0.960 35 E CB -0.135 29.538 29.700 -0.045 0.000 0.908 35 E HN 0.399 nan 8.360 nan 0.000 0.511 36 M N 1.545 121.113 119.600 -0.053 0.000 2.682 36 M HA 0.350 4.818 4.480 -0.021 0.000 0.272 36 M C -0.835 175.421 176.300 -0.072 0.000 1.232 36 M CA -0.945 54.320 55.300 -0.058 0.000 0.849 36 M CB 1.853 34.413 32.600 -0.066 0.000 1.695 36 M HN 0.043 nan 8.290 nan 0.000 0.481 37 N N 2.042 120.704 118.700 -0.064 0.000 2.411 37 N HA 0.485 5.213 4.740 -0.021 0.000 0.259 37 N C -2.215 173.232 175.510 -0.104 0.000 1.103 37 N CA -0.032 52.983 53.050 -0.058 0.000 0.954 37 N CB 0.724 39.192 38.487 -0.031 0.000 1.085 37 N HN 0.648 nan 8.380 nan 0.000 0.485 38 L N 5.912 127.042 121.223 -0.154 0.000 2.410 38 L HA 0.532 4.860 4.340 -0.021 0.000 0.270 38 L C -2.118 174.653 176.870 -0.164 0.000 0.983 38 L CA -1.748 52.923 54.840 -0.281 0.000 0.822 38 L CB 1.988 43.650 42.059 -0.661 0.000 1.285 38 L HN 0.480 nan 8.230 nan 0.000 0.409 39 P HA 0.509 nan 4.420 nan 0.000 0.271 39 P C -0.083 177.300 177.300 0.139 0.000 1.226 39 P CA 0.234 63.355 63.100 0.034 0.000 0.765 39 P CB 0.976 32.686 31.700 0.017 0.000 0.835 40 G N 2.955 111.909 108.800 0.257 0.000 2.315 40 G HA2 0.095 4.043 3.960 -0.021 0.000 0.296 40 G HA3 0.095 4.043 3.960 -0.021 0.000 0.296 40 G C -1.140 173.979 174.900 0.365 0.000 1.289 40 G CA -0.857 44.422 45.100 0.298 0.000 0.996 40 G HN 0.860 nan 8.290 nan 0.000 0.487 41 R N -0.197 120.435 120.500 0.219 0.000 2.357 41 R HA 0.708 5.036 4.340 -0.021 0.000 0.296 41 R C 0.137 176.430 176.300 -0.011 0.000 1.052 41 R CA -0.489 55.636 56.100 0.040 0.000 0.988 41 R CB 0.943 31.225 30.300 -0.030 0.000 1.025 41 R HN 1.055 nan 8.270 nan 0.000 0.469 42 W N 1.006 122.117 121.300 -0.315 0.000 2.950 42 W HA 0.549 5.206 4.660 -0.005 0.000 0.340 42 W C -1.406 174.948 176.519 -0.275 0.000 1.139 42 W CA -1.369 55.648 57.345 -0.546 0.000 1.188 42 W CB 0.847 29.686 29.460 -1.034 0.000 1.426 42 W HN 0.466 nan 8.180 nan 0.000 0.531 43 K N 2.756 123.188 120.400 0.054 0.000 2.156 43 K HA 0.463 4.771 4.320 -0.021 0.000 0.250 43 K C -2.271 174.482 176.600 0.254 0.000 0.955 43 K CA -1.683 54.615 56.287 0.018 0.000 0.855 43 K CB 1.931 34.430 32.500 -0.002 0.000 1.101 43 K HN 0.097 nan 8.250 nan 0.000 0.434 44 P HA 0.156 nan 4.420 nan 0.000 0.277 44 P C -1.181 176.192 177.300 0.121 0.000 1.240 44 P CA -0.219 63.029 63.100 0.245 0.000 0.798 44 P CB 1.127 32.954 31.700 0.213 0.000 0.979 45 K N 1.384 121.845 120.400 0.101 0.000 2.607 45 K HA 0.526 4.834 4.320 -0.021 0.000 0.287 45 K C -1.397 175.244 176.600 0.068 0.000 0.996 45 K CA -0.712 55.615 56.287 0.067 0.000 0.876 45 K CB 1.752 34.288 32.500 0.060 0.000 1.496 45 K HN 0.411 nan 8.250 nan 0.000 0.415 46 M N 3.883 123.518 119.600 0.059 0.000 2.457 46 M HA 0.504 4.972 4.480 -0.021 0.000 0.300 46 M C -0.666 175.678 176.300 0.073 0.000 1.141 46 M CA -0.892 54.457 55.300 0.082 0.000 0.901 46 M CB 1.786 34.431 32.600 0.074 0.000 1.687 46 M HN 0.611 nan 8.290 nan 0.000 0.449 47 I N -0.993 119.634 120.570 0.095 0.000 2.828 47 I HA 0.996 5.153 4.170 -0.021 0.000 0.302 47 I C -0.321 175.863 176.117 0.112 0.000 1.101 47 I CA -0.876 60.471 61.300 0.079 0.000 1.031 47 I CB 2.373 40.407 38.000 0.056 0.000 1.231 47 I HN 0.654 nan 8.210 nan 0.000 0.427 48 G N 1.356 110.210 108.800 0.090 0.000 2.448 48 G HA2 0.783 4.730 3.960 -0.021 0.000 0.324 48 G HA3 0.783 4.730 3.960 -0.021 0.000 0.324 48 G C -0.719 174.218 174.900 0.061 0.000 1.203 48 G CA -0.569 44.592 45.100 0.102 0.000 0.954 48 G HN 1.114 nan 8.290 nan 0.000 0.480 49 G N -0.405 108.428 108.800 0.055 0.000 2.911 49 G HA2 0.621 4.569 3.960 -0.021 0.000 0.299 49 G HA3 0.621 4.569 3.960 -0.021 0.000 0.299 49 G C -0.578 174.338 174.900 0.027 0.000 1.283 49 G CA -0.527 44.592 45.100 0.031 0.000 0.805 49 G HN 1.154 nan 8.290 nan 0.000 0.548 50 I N -1.785 118.793 120.570 0.013 0.000 2.662 50 I HA 0.707 4.864 4.170 -0.021 0.000 0.291 50 I C 1.352 177.472 176.117 0.006 0.000 1.046 50 I CA 0.716 62.023 61.300 0.012 0.000 1.361 50 I CB 1.225 39.227 38.000 0.003 0.000 1.429 50 I HN 1.582 nan 8.210 nan 0.000 0.558 51 G N 1.978 110.782 108.800 0.006 0.000 2.454 51 G HA2 0.161 4.108 3.960 -0.021 0.000 0.225 51 G HA3 0.161 4.108 3.960 -0.021 0.000 0.225 51 G C 0.718 175.611 174.900 -0.011 0.000 1.138 51 G CA -0.132 44.961 45.100 -0.012 0.000 0.667 51 G HN 2.237 nan 8.290 nan 0.000 0.512 52 G N -0.922 107.892 108.800 0.024 0.000 2.288 52 G HA2 0.562 4.509 3.960 -0.021 0.000 0.227 52 G HA3 0.562 4.509 3.960 -0.021 0.000 0.227 52 G C -0.570 174.404 174.900 0.123 0.000 1.339 52 G CA 0.068 45.218 45.100 0.083 0.000 1.057 52 G HN 1.769 nan 8.290 nan 0.000 0.470 53 F N 0.414 120.364 119.950 -0.000 0.000 2.546 53 F HA 0.892 5.406 4.527 -0.022 0.000 0.320 53 F C 0.065 175.865 175.800 0.000 0.000 1.076 53 F CA -1.602 56.398 58.000 0.001 0.000 0.928 53 F CB 1.473 40.475 39.000 0.003 0.000 1.189 53 F HN 0.755 nan 8.300 nan 0.000 0.465 54 I N -0.268 120.381 120.570 0.131 0.000 2.892 54 I HA 0.757 4.915 4.170 -0.021 0.000 0.306 54 I C -1.278 174.904 176.117 0.107 0.000 1.078 54 I CA -1.342 59.989 61.300 0.052 0.000 1.032 54 I CB 2.349 40.351 38.000 0.002 0.000 1.229 54 I HN 0.453 nan 8.210 nan 0.000 0.435 55 K N 3.494 123.940 120.400 0.078 0.000 2.118 55 K HA 0.741 5.049 4.320 -0.021 0.000 0.267 55 K C -0.623 175.995 176.600 0.030 0.000 0.991 55 K CA -0.511 55.822 56.287 0.076 0.000 0.916 55 K CB 1.890 34.434 32.500 0.073 0.000 1.041 55 K HN 0.619 nan 8.250 nan 0.000 0.455 56 V N -1.552 118.377 119.914 0.026 0.000 3.159 56 V HA 0.602 4.710 4.120 -0.021 0.000 0.308 56 V C -1.025 175.054 176.094 -0.025 0.000 1.190 56 V CA -1.365 60.928 62.300 -0.011 0.000 1.037 56 V CB 2.080 33.913 31.823 0.017 0.000 1.060 56 V HN 0.640 nan 8.190 nan 0.000 0.437 57 R N 2.030 122.468 120.500 -0.103 0.000 2.215 57 R HA 0.443 4.770 4.340 -0.021 0.000 0.336 57 R C -0.409 175.876 176.300 -0.024 0.000 0.996 57 R CA -0.449 55.563 56.100 -0.145 0.000 0.847 57 R CB 1.382 31.277 30.300 -0.676 0.000 1.127 57 R HN 0.930 nan 8.270 nan 0.000 0.465 58 Q N 3.199 123.031 119.800 0.054 0.000 2.323 58 Q HA 0.120 4.447 4.340 -0.021 0.000 0.257 58 Q C -1.199 174.826 176.000 0.041 0.000 1.022 58 Q CA -0.173 55.674 55.803 0.074 0.000 0.919 58 Q CB 0.550 29.331 28.738 0.072 0.000 1.220 58 Q HN 0.470 nan 8.270 nan 0.000 0.427 59 Y N 2.328 122.696 120.300 0.114 0.000 2.316 59 Y HA 0.246 4.787 4.550 -0.014 0.000 0.331 59 Y C -0.178 175.767 175.900 0.075 0.000 1.083 59 Y CA -0.295 57.872 58.100 0.112 0.000 1.206 59 Y CB 1.253 39.763 38.460 0.083 0.000 1.195 59 Y HN 0.691 nan 8.280 nan 0.000 0.497 60 D N 1.830 122.362 120.400 0.220 0.000 2.181 60 D HA 0.247 4.874 4.640 -0.021 0.000 0.248 60 D C -0.670 175.703 176.300 0.121 0.000 1.020 60 D CA -0.288 53.792 54.000 0.134 0.000 0.891 60 D CB 1.122 41.974 40.800 0.087 0.000 1.187 60 D HN 0.497 nan 8.370 nan 0.000 0.443 61 Q N 0.366 120.216 119.800 0.083 0.000 2.460 61 Q HA -0.154 4.174 4.340 -0.021 0.000 0.311 61 Q C -0.754 175.282 176.000 0.059 0.000 1.396 61 Q CA 0.330 56.171 55.803 0.063 0.000 0.838 61 Q CB -0.720 28.051 28.738 0.056 0.000 1.140 61 Q HN 0.369 nan 8.270 nan 0.000 0.415 62 I N 1.318 121.920 120.570 0.053 0.000 2.336 62 I HA 0.251 4.408 4.170 -0.021 0.000 0.292 62 I C 0.484 176.612 176.117 0.017 0.000 0.991 62 I CA -0.796 60.519 61.300 0.025 0.000 1.227 62 I CB 1.033 39.039 38.000 0.010 0.000 1.366 62 I HN 0.260 nan 8.210 nan 0.000 0.466 63 L N 8.302 129.531 121.223 0.009 0.000 2.439 63 L HA 0.403 4.731 4.340 -0.021 0.000 0.269 63 L C -0.458 176.415 176.870 0.005 0.000 1.179 63 L CA 0.585 55.431 54.840 0.010 0.000 0.828 63 L CB 0.316 42.380 42.059 0.008 0.000 1.106 63 L HN 0.371 nan 8.230 nan 0.000 0.467 64 I N 4.143 124.720 120.570 0.012 0.000 2.548 64 I HA 0.246 4.403 4.170 -0.021 0.000 0.287 64 I C -0.694 175.436 176.117 0.023 0.000 1.103 64 I CA -0.660 60.647 61.300 0.011 0.000 1.049 64 I CB 1.808 39.815 38.000 0.012 0.000 1.232 64 I HN 0.527 nan 8.210 nan 0.000 0.429 65 E N 6.731 126.944 120.200 0.021 0.000 1.856 65 E HA 0.330 4.668 4.350 -0.021 0.000 0.263 65 E C -0.280 176.348 176.600 0.047 0.000 1.137 65 E CA -0.265 56.155 56.400 0.033 0.000 1.007 65 E CB 0.591 30.303 29.700 0.019 0.000 1.117 65 E HN 0.469 nan 8.360 nan 0.000 0.438 66 I N 1.377 121.986 120.570 0.066 0.000 2.363 66 I HA -0.032 4.126 4.170 -0.021 0.000 0.292 66 I C 0.919 177.111 176.117 0.125 0.000 1.075 66 I CA -0.375 60.963 61.300 0.063 0.000 1.333 66 I CB 0.507 38.525 38.000 0.030 0.000 1.415 66 I HN 0.468 nan 8.210 nan 0.000 0.502 67 C N 6.539 125.900 119.300 0.101 0.000 3.409 67 C HA -0.197 4.250 4.460 -0.021 0.000 0.273 67 C C 1.666 176.775 174.990 0.199 0.000 1.375 67 C CA 0.876 59.976 59.018 0.138 0.000 2.175 67 C CB -2.445 25.374 27.740 0.131 0.000 1.410 67 C HN 1.267 nan 8.230 nan 0.000 0.550 68 G N 0.226 109.078 108.800 0.087 0.000 2.212 68 G HA2 -0.263 3.684 3.960 -0.021 0.000 0.266 68 G HA3 -0.263 3.684 3.960 -0.021 0.000 0.266 68 G C -0.274 174.573 174.900 -0.087 0.000 0.978 68 G CA 0.821 45.911 45.100 -0.017 0.000 0.632 68 G HN 0.950 nan 8.290 nan 0.000 0.537 69 H N 0.728 119.800 119.070 0.003 0.000 2.488 69 H HA 0.591 5.134 4.556 -0.021 0.000 0.322 69 H C 0.354 175.684 175.328 0.003 0.000 1.078 69 H CA -0.365 55.685 56.048 0.004 0.000 1.260 69 H CB 1.041 30.806 29.762 0.005 0.000 1.425 69 H HN 0.182 nan 8.280 nan 0.000 0.471 70 K N 2.126 122.579 120.400 0.088 0.000 2.205 70 K HA 0.725 5.032 4.320 -0.021 0.000 0.279 70 K C -0.501 176.135 176.600 0.061 0.000 1.027 70 K CA -0.625 55.697 56.287 0.058 0.000 0.932 70 K CB 1.548 34.065 32.500 0.029 0.000 1.032 70 K HN 0.674 nan 8.250 nan 0.000 0.466 71 A N 3.278 126.125 122.820 0.046 0.000 2.566 71 A HA 0.758 5.065 4.320 -0.021 0.000 0.292 71 A C -1.205 176.396 177.584 0.028 0.000 1.112 71 A CA -0.786 51.273 52.037 0.036 0.000 0.707 71 A CB 1.249 20.268 19.000 0.033 0.000 1.302 71 A HN 0.680 nan 8.150 nan 0.000 0.409 72 I N 0.539 121.124 120.570 0.026 0.000 2.512 72 I HA 0.621 4.779 4.170 -0.021 0.000 0.287 72 I C 0.368 176.502 176.117 0.029 0.000 1.069 72 I CA -0.025 61.291 61.300 0.026 0.000 1.056 72 I CB 2.253 40.268 38.000 0.025 0.000 1.229 72 I HN 1.025 nan 8.210 nan 0.000 0.429 73 G N 3.363 112.184 108.800 0.034 0.000 2.578 73 G HA2 0.338 4.285 3.960 -0.021 0.000 0.302 73 G HA3 0.338 4.285 3.960 -0.021 0.000 0.302 73 G C -1.310 173.622 174.900 0.054 0.000 1.243 73 G CA -0.357 44.767 45.100 0.039 0.000 0.843 73 G HN 0.297 nan 8.290 nan 0.000 0.486 74 T N 0.649 115.236 114.554 0.055 0.000 2.749 74 T HA 0.533 4.870 4.350 -0.021 0.000 0.295 74 T C -0.345 174.399 174.700 0.073 0.000 0.936 74 T CA -0.053 62.091 62.100 0.073 0.000 1.060 74 T CB 1.325 70.229 68.868 0.060 0.000 0.904 74 T HN 0.440 nan 8.240 nan 0.000 0.500 75 V N 5.273 125.248 119.914 0.102 0.000 2.495 75 V HA 0.476 4.584 4.120 -0.021 0.000 0.298 75 V C -0.259 175.917 176.094 0.136 0.000 1.031 75 V CA -0.904 61.450 62.300 0.090 0.000 0.871 75 V CB 1.724 33.584 31.823 0.060 0.000 0.988 75 V HN 0.730 nan 8.190 nan 0.000 0.432 76 L N 5.165 126.447 121.223 0.099 0.000 2.317 76 L HA 0.707 5.035 4.340 -0.021 0.000 0.281 76 L C -0.688 176.233 176.870 0.086 0.000 1.024 76 L CA -0.794 54.107 54.840 0.102 0.000 0.810 76 L CB 1.870 43.967 42.059 0.062 0.000 1.240 76 L HN 0.303 nan 8.230 nan 0.000 0.427 77 V N 1.822 121.794 119.914 0.096 0.000 2.604 77 V HA 0.951 5.059 4.120 -0.021 0.000 0.305 77 V C 0.309 176.396 176.094 -0.011 0.000 1.043 77 V CA -0.173 62.154 62.300 0.044 0.000 0.888 77 V CB 1.637 33.507 31.823 0.077 0.000 0.995 77 V HN 1.013 nan 8.190 nan 0.000 0.429 78 G N 4.893 113.679 108.800 -0.023 0.000 2.340 78 G HA2 0.454 4.402 3.960 -0.021 0.000 0.299 78 G HA3 0.454 4.402 3.960 -0.021 0.000 0.299 78 G C -3.201 171.680 174.900 -0.030 0.000 1.291 78 G CA -0.449 44.629 45.100 -0.037 0.000 0.841 78 G HN 0.410 nan 8.290 nan 0.000 0.500 79 P HA 0.237 nan 4.420 nan 0.000 0.209 79 P C 0.085 177.370 177.300 -0.025 0.000 1.843 79 P CA 0.112 63.194 63.100 -0.030 0.000 0.985 79 P CB 0.378 32.057 31.700 -0.035 0.000 1.904 80 T N 1.491 116.033 114.554 -0.020 0.000 2.899 80 T HA 0.327 4.665 4.350 -0.021 0.000 0.284 80 T C -1.448 173.241 174.700 -0.017 0.000 1.004 80 T CA -1.817 60.273 62.100 -0.016 0.000 1.043 80 T CB 0.670 69.532 68.868 -0.010 0.000 1.013 80 T HN -0.029 nan 8.240 nan 0.000 0.518 81 P HA 0.112 nan 4.420 nan 0.000 0.220 81 P C -0.226 177.066 177.300 -0.012 0.000 1.152 81 P CA 0.432 63.523 63.100 -0.015 0.000 0.812 81 P CB -0.006 31.685 31.700 -0.015 0.000 0.792 82 V N -3.714 116.194 119.914 -0.011 0.000 2.962 82 V HA 0.525 4.632 4.120 -0.021 0.000 0.313 82 V C -0.590 175.499 176.094 -0.008 0.000 1.099 82 V CA -1.351 60.943 62.300 -0.009 0.000 0.971 82 V CB 1.898 33.717 31.823 -0.007 0.000 1.028 82 V HN -0.205 nan 8.190 nan 0.000 0.430 83 N N 1.990 120.686 118.700 -0.007 0.000 2.488 83 N HA 0.593 5.320 4.740 -0.021 0.000 0.274 83 N C -0.953 174.554 175.510 -0.004 0.000 1.111 83 N CA 0.069 53.115 53.050 -0.007 0.000 0.974 83 N CB 1.805 40.287 38.487 -0.008 0.000 1.089 83 N HN 0.707 nan 8.380 nan 0.000 0.465 84 I N 2.944 123.513 120.570 -0.002 0.000 2.436 84 I HA 0.312 4.469 4.170 -0.021 0.000 0.289 84 I C -0.327 175.790 176.117 0.001 0.000 1.010 84 I CA -0.569 60.730 61.300 -0.001 0.000 1.098 84 I CB 1.705 39.706 38.000 0.001 0.000 1.266 84 I HN 0.209 nan 8.210 nan 0.000 0.434 85 I N 5.415 125.985 120.570 -0.001 0.000 2.336 85 I HA 0.465 4.622 4.170 -0.021 0.000 0.292 85 I C 0.707 176.824 176.117 -0.001 0.000 0.991 85 I CA -0.037 61.262 61.300 -0.001 0.000 1.227 85 I CB 1.030 39.027 38.000 -0.005 0.000 1.366 85 I HN 0.617 nan 8.210 nan 0.000 0.466 86 G N 5.434 114.236 108.800 0.003 0.000 2.705 86 G HA2 0.456 4.404 3.960 -0.021 0.000 0.299 86 G HA3 0.456 4.404 3.960 -0.021 0.000 0.299 86 G C 0.651 175.552 174.900 0.002 0.000 1.315 86 G CA -0.549 44.554 45.100 0.004 0.000 1.045 86 G HN 0.582 nan 8.290 nan 0.000 0.517 87 R N 0.111 120.613 120.500 0.003 0.000 2.280 87 R HA -0.068 4.259 4.340 -0.021 0.000 0.207 87 R C 2.063 178.366 176.300 0.004 0.000 1.043 87 R CA 0.947 57.048 56.100 0.002 0.000 1.006 87 R CB -0.002 30.301 30.300 0.004 0.000 0.885 87 R HN 0.638 nan 8.270 nan 0.000 0.467 88 N N 1.022 119.727 118.700 0.009 0.000 2.453 88 N HA -0.159 4.568 4.740 -0.021 0.000 0.183 88 N C 1.320 176.836 175.510 0.011 0.000 1.041 88 N CA 1.247 54.304 53.050 0.012 0.000 0.900 88 N CB -0.024 38.474 38.487 0.018 0.000 0.961 88 N HN 0.308 nan 8.380 nan 0.000 0.443 89 L N -0.497 120.730 121.223 0.006 0.000 2.609 89 L HA 0.266 4.594 4.340 -0.021 0.000 0.230 89 L C 2.242 179.108 176.870 -0.008 0.000 1.064 89 L CA -0.080 54.763 54.840 0.004 0.000 0.873 89 L CB -0.041 42.021 42.059 0.006 0.000 1.139 89 L HN -0.067 nan 8.230 nan 0.000 0.490 90 L N 0.480 121.695 121.223 -0.013 0.000 2.127 90 L HA -0.191 4.136 4.340 -0.021 0.000 0.211 90 L C 2.771 179.626 176.870 -0.025 0.000 1.089 90 L CA 2.033 56.857 54.840 -0.025 0.000 0.757 90 L CB -0.989 41.057 42.059 -0.020 0.000 0.899 90 L HN 0.474 nan 8.230 nan 0.000 0.434 91 T N -3.897 110.650 114.554 -0.012 0.000 2.904 91 T HA -0.182 4.156 4.350 -0.021 0.000 0.267 91 T C 1.794 176.490 174.700 -0.007 0.000 1.059 91 T CA 0.692 62.787 62.100 -0.008 0.000 1.137 91 T CB -0.160 68.707 68.868 -0.001 0.000 0.879 91 T HN 0.324 nan 8.240 nan 0.000 0.467 92 Q N 1.105 120.903 119.800 -0.003 0.000 2.030 92 Q HA -0.035 4.292 4.340 -0.021 0.000 0.204 92 Q C 2.407 178.409 176.000 0.005 0.000 0.986 92 Q CA 1.798 57.605 55.803 0.006 0.000 0.843 92 Q CB -0.415 28.330 28.738 0.012 0.000 0.904 92 Q HN 0.859 nan 8.270 nan 0.000 0.420 93 I N -2.846 117.709 120.570 -0.026 0.000 3.605 93 I HA 0.201 4.359 4.170 -0.021 0.000 0.301 93 I C 0.904 176.965 176.117 -0.095 0.000 1.267 93 I CA 0.766 62.018 61.300 -0.080 0.000 1.236 93 I CB -0.621 37.261 38.000 -0.197 0.000 1.010 93 I HN 0.232 nan 8.210 nan 0.000 0.491 94 G N 0.909 109.685 108.800 -0.040 0.000 2.153 94 G HA2 -0.326 3.621 3.960 -0.021 0.000 0.252 94 G HA3 -0.326 3.621 3.960 -0.021 0.000 0.252 94 G C 0.355 175.231 174.900 -0.040 0.000 0.994 94 G CA 0.125 45.209 45.100 -0.027 0.000 0.698 94 G HN 0.610 nan 8.290 nan 0.000 0.521 95 C N 1.875 121.143 119.300 -0.053 0.000 2.644 95 C HA 0.727 5.174 4.460 -0.021 0.000 0.417 95 C C 1.250 176.227 174.990 -0.021 0.000 1.304 95 C CA 0.882 59.873 59.018 -0.044 0.000 2.035 95 C CB -0.288 27.420 27.740 -0.054 0.000 2.673 95 C HN 1.011 nan 8.230 nan 0.000 0.602 96 T N 4.232 118.779 114.554 -0.012 0.000 2.901 96 T HA 0.638 4.976 4.350 -0.021 0.000 0.293 96 T C -0.986 173.721 174.700 0.011 0.000 1.084 96 T CA -0.869 61.231 62.100 -0.001 0.000 1.008 96 T CB 1.387 70.253 68.868 -0.003 0.000 1.170 96 T HN 0.501 nan 8.240 nan 0.000 0.509 97 L N 1.685 122.924 121.223 0.027 0.000 2.317 97 L HA 0.618 4.946 4.340 -0.021 0.000 0.281 97 L C -0.761 176.149 176.870 0.066 0.000 1.024 97 L CA -0.562 54.313 54.840 0.060 0.000 0.810 97 L CB 1.267 43.373 42.059 0.079 0.000 1.240 97 L HN 0.788 nan 8.230 nan 0.000 0.427 98 N N 4.879 123.634 118.700 0.092 0.000 2.371 98 N HA 0.596 5.323 4.740 -0.021 0.000 0.291 98 N C -1.446 174.162 175.510 0.163 0.000 1.053 98 N CA -0.230 52.851 53.050 0.051 0.000 0.870 98 N CB 2.352 40.852 38.487 0.022 0.000 1.503 98 N HN 0.474 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.943 119.950 -0.012 0.000 2.286 99 F HA 0.000 4.514 4.527 -0.021 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 99 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574