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 2qi0_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK 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 0.000 177.306 177.300 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 31.718 31.700 0.030 0.000 0.726 2 Q N 0.623 120.432 119.800 0.015 0.000 2.333 2 Q HA 0.723 5.062 4.340 -0.002 0.000 0.267 2 Q C -1.273 174.736 176.000 0.014 0.000 1.012 2 Q CA -0.727 55.083 55.803 0.011 0.000 0.824 2 Q CB 1.344 30.092 28.738 0.016 0.000 1.290 2 Q HN 0.418 nan 8.270 nan 0.000 0.449 3 I N 3.734 124.306 120.570 0.003 0.000 2.418 3 I HA 0.281 4.450 4.170 -0.002 0.000 0.287 3 I C 0.258 176.367 176.117 -0.014 0.000 1.008 3 I CA -0.757 60.546 61.300 0.005 0.000 1.104 3 I CB 1.989 39.986 38.000 -0.004 0.000 1.264 3 I HN 0.726 nan 8.210 nan 0.000 0.438 4 T N 3.505 118.058 114.554 -0.002 0.000 2.816 4 T HA 0.511 4.860 4.350 -0.002 0.000 0.282 4 T C 0.419 175.053 174.700 -0.110 0.000 0.993 4 T CA -0.594 61.459 62.100 -0.079 0.000 0.994 4 T CB 1.414 70.263 68.868 -0.031 0.000 1.025 4 T HN 0.485 nan 8.240 nan 0.000 0.529 5 L N -0.254 120.802 121.223 -0.278 0.000 3.066 5 L HA 0.327 4.666 4.340 -0.002 0.000 0.265 5 L C 1.152 177.918 176.870 -0.173 0.000 1.232 5 L CA -0.595 54.124 54.840 -0.202 0.000 1.031 5 L CB -0.223 41.706 42.059 -0.215 0.000 1.379 5 L HN 0.775 nan 8.230 nan 0.000 0.563 6 W N 1.833 123.126 121.300 -0.012 0.000 2.363 6 W HA -0.133 4.526 4.660 -0.002 0.000 0.296 6 W C 1.408 177.920 176.519 -0.012 0.000 1.212 6 W CA 0.551 57.889 57.345 -0.012 0.000 1.260 6 W CB 0.131 29.585 29.460 -0.008 0.000 1.131 6 W HN 0.127 nan 8.180 nan 0.000 0.530 7 K N -0.018 120.512 120.400 0.217 0.000 2.352 7 K HA 0.520 4.839 4.320 -0.002 0.000 0.240 7 K C -0.236 176.398 176.600 0.057 0.000 1.017 7 K CA -1.004 55.351 56.287 0.115 0.000 0.851 7 K CB 0.859 33.418 32.500 0.099 0.000 1.261 7 K HN -0.265 nan 8.250 nan 0.000 0.451 8 R N 1.462 121.983 120.500 0.035 0.000 2.504 8 R HA 0.031 4.370 4.340 -0.002 0.000 0.291 8 R C -1.878 174.429 176.300 0.012 0.000 0.974 8 R CA -1.013 55.095 56.100 0.014 0.000 1.077 8 R CB -0.171 30.134 30.300 0.009 0.000 0.926 8 R HN 0.491 nan 8.270 nan 0.000 0.407 9 P HA 0.037 nan 4.420 nan 0.000 0.249 9 P C -0.683 176.616 177.300 -0.002 0.000 1.737 9 P CA 0.320 63.419 63.100 -0.002 0.000 1.128 9 P CB 0.119 31.810 31.700 -0.016 0.000 1.942 10 L N 3.436 124.662 121.223 0.004 0.000 2.307 10 L HA 0.553 4.892 4.340 -0.002 0.000 0.282 10 L C 0.824 177.696 176.870 0.004 0.000 1.051 10 L CA -0.834 54.007 54.840 0.003 0.000 0.804 10 L CB 1.726 43.788 42.059 0.005 0.000 1.197 10 L HN 0.129 nan 8.230 nan 0.000 0.431 11 V N -0.854 119.061 119.914 0.002 0.000 3.159 11 V HA 0.556 4.675 4.120 -0.002 0.000 0.308 11 V C -0.179 175.918 176.094 0.005 0.000 1.190 11 V CA -0.700 61.603 62.300 0.005 0.000 1.037 11 V CB 1.916 33.741 31.823 0.003 0.000 1.060 11 V HN 0.628 nan 8.190 nan 0.000 0.437 12 T N 4.233 118.793 114.554 0.010 0.000 2.794 12 T HA 0.616 4.965 4.350 -0.002 0.000 0.296 12 T C 0.073 174.779 174.700 0.011 0.000 0.949 12 T CA 0.280 62.385 62.100 0.009 0.000 1.101 12 T CB 0.104 68.979 68.868 0.011 0.000 0.905 12 T HN 0.928 nan 8.240 nan 0.000 0.516 13 I N 0.521 121.094 120.570 0.005 0.000 2.910 13 I HA 0.813 4.982 4.170 -0.002 0.000 0.310 13 I C -0.353 175.765 176.117 0.001 0.000 1.043 13 I CA -1.534 59.770 61.300 0.006 0.000 1.053 13 I CB 2.107 40.107 38.000 0.000 0.000 1.242 13 I HN 0.377 nan 8.210 nan 0.000 0.452 14 R N 3.909 124.410 120.500 0.002 0.000 2.513 14 R HA 0.719 5.059 4.340 -0.002 0.000 0.301 14 R C -1.737 174.558 176.300 -0.010 0.000 0.968 14 R CA -0.694 55.404 56.100 -0.004 0.000 0.872 14 R CB 1.966 32.266 30.300 -0.000 0.000 1.177 14 R HN 0.895 nan 8.270 nan 0.000 0.444 15 I N 5.332 125.891 120.570 -0.019 0.000 2.497 15 I HA 0.452 4.621 4.170 -0.002 0.000 0.284 15 I C 0.370 176.466 176.117 -0.034 0.000 1.060 15 I CA 0.339 61.621 61.300 -0.030 0.000 1.071 15 I CB 1.234 39.208 38.000 -0.044 0.000 1.216 15 I HN 0.924 nan 8.210 nan 0.000 0.442 16 G N 5.148 113.930 108.800 -0.029 0.000 2.611 16 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.301 16 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.301 16 G C 0.770 175.658 174.900 -0.019 0.000 1.233 16 G CA 0.294 45.379 45.100 -0.025 0.000 0.993 16 G HN 1.241 nan 8.290 nan 0.000 0.553 17 G N 0.187 108.975 108.800 -0.020 0.000 3.181 17 G HA2 0.421 4.380 3.960 -0.002 0.000 0.219 17 G HA3 0.421 4.380 3.960 -0.002 0.000 0.219 17 G C 0.577 175.467 174.900 -0.017 0.000 1.182 17 G CA 0.862 45.953 45.100 -0.015 0.000 0.791 17 G HN 0.679 nan 8.290 nan 0.000 0.537 18 Q N 0.850 120.638 119.800 -0.021 0.000 2.368 18 Q HA 0.370 4.710 4.340 -0.002 0.000 0.263 18 Q C -0.601 175.388 176.000 -0.017 0.000 1.009 18 Q CA -0.412 55.379 55.803 -0.021 0.000 0.818 18 Q CB 2.190 30.910 28.738 -0.030 0.000 1.239 18 Q HN 0.176 nan 8.270 nan 0.000 0.464 19 L N 2.822 124.038 121.223 -0.012 0.000 2.380 19 L HA 0.318 4.657 4.340 -0.002 0.000 0.273 19 L C 0.180 177.044 176.870 -0.010 0.000 1.138 19 L CA 0.361 55.195 54.840 -0.009 0.000 0.832 19 L CB 0.424 42.480 42.059 -0.005 0.000 1.124 19 L HN 0.423 nan 8.230 nan 0.000 0.454 20 K N 1.849 122.243 120.400 -0.010 0.000 2.480 20 K HA 0.470 4.789 4.320 -0.002 0.000 0.258 20 K C -1.294 175.302 176.600 -0.007 0.000 0.990 20 K CA -0.934 55.347 56.287 -0.011 0.000 0.857 20 K CB 2.139 34.629 32.500 -0.016 0.000 1.384 20 K HN 0.246 nan 8.250 nan 0.000 0.446 21 E N 0.762 120.957 120.200 -0.007 0.000 2.151 21 E HA 0.618 4.967 4.350 -0.002 0.000 0.275 21 E C -1.683 174.913 176.600 -0.007 0.000 0.936 21 E CA -0.326 56.072 56.400 -0.004 0.000 0.777 21 E CB 1.707 31.405 29.700 -0.003 0.000 1.108 21 E HN 0.607 nan 8.360 nan 0.000 0.401 22 A N 3.256 126.073 122.820 -0.006 0.000 2.556 22 A HA 0.647 4.966 4.320 -0.002 0.000 0.294 22 A C -1.777 175.802 177.584 -0.008 0.000 1.091 22 A CA -0.767 51.265 52.037 -0.008 0.000 0.704 22 A CB 1.092 20.087 19.000 -0.009 0.000 1.300 22 A HN 0.524 nan 8.150 nan 0.000 0.406 23 L N 1.457 122.673 121.223 -0.010 0.000 2.275 23 L HA 0.521 4.860 4.340 -0.002 0.000 0.288 23 L C -0.682 176.179 176.870 -0.015 0.000 1.046 23 L CA -0.270 54.562 54.840 -0.012 0.000 0.805 23 L CB 0.622 42.673 42.059 -0.013 0.000 1.193 23 L HN 0.576 nan 8.230 nan 0.000 0.426 24 L N 5.154 126.366 121.223 -0.017 0.000 2.407 24 L HA 0.247 4.586 4.340 -0.002 0.000 0.282 24 L C -0.365 176.492 176.870 -0.023 0.000 1.110 24 L CA 0.034 54.861 54.840 -0.021 0.000 0.863 24 L CB 0.168 42.212 42.059 -0.026 0.000 1.207 24 L HN 0.579 nan 8.230 nan 0.000 0.454 25 D N 1.913 122.301 120.400 -0.021 0.000 2.446 25 D HA 0.100 4.739 4.640 -0.002 0.000 0.251 25 D C 1.237 177.525 176.300 -0.021 0.000 1.137 25 D CA -0.365 53.622 54.000 -0.022 0.000 0.890 25 D CB 1.353 42.140 40.800 -0.021 0.000 1.071 25 D HN 0.569 nan 8.370 nan 0.000 0.528 26 T N -0.400 114.141 114.554 -0.022 0.000 3.007 26 T HA -0.023 4.326 4.350 -0.002 0.000 0.270 26 T C 1.730 176.419 174.700 -0.017 0.000 1.107 26 T CA 0.807 62.897 62.100 -0.017 0.000 1.118 26 T CB 0.029 68.888 68.868 -0.015 0.000 0.889 26 T HN 0.292 nan 8.240 nan 0.000 0.506 27 G N 0.664 109.450 108.800 -0.023 0.000 2.985 27 G HA2 0.484 4.443 3.960 -0.002 0.000 0.209 27 G HA3 0.484 4.443 3.960 -0.002 0.000 0.209 27 G C 0.450 175.335 174.900 -0.025 0.000 1.165 27 G CA 0.038 45.123 45.100 -0.025 0.000 0.776 27 G HN 0.825 nan 8.290 nan 0.000 0.541 28 A N 0.491 123.298 122.820 -0.021 0.000 2.260 28 A HA 0.528 4.847 4.320 -0.002 0.000 0.314 28 A C 0.661 178.239 177.584 -0.011 0.000 1.257 28 A CA -0.497 51.528 52.037 -0.019 0.000 0.871 28 A CB 0.836 19.824 19.000 -0.019 0.000 1.166 28 A HN 0.049 nan 8.150 nan 0.000 0.522 29 D N 0.962 121.357 120.400 -0.008 0.000 2.178 29 D HA -0.041 4.598 4.640 -0.002 0.000 0.202 29 D C -0.062 176.242 176.300 0.006 0.000 0.974 29 D CA 1.481 55.481 54.000 0.001 0.000 0.841 29 D CB 0.260 41.063 40.800 0.006 0.000 0.953 29 D HN 0.608 nan 8.370 nan 0.000 0.478 30 D N -0.420 119.983 120.400 0.006 0.000 2.374 30 D HA 0.248 4.887 4.640 -0.002 0.000 0.239 30 D C -0.339 175.966 176.300 0.009 0.000 0.991 30 D CA -0.321 53.687 54.000 0.014 0.000 0.960 30 D CB 1.694 42.507 40.800 0.022 0.000 1.284 30 D HN -0.274 nan 8.370 nan 0.000 0.512 31 T N 0.646 115.209 114.554 0.015 0.000 2.743 31 T HA 0.423 4.772 4.350 -0.002 0.000 0.293 31 T C -0.104 174.605 174.700 0.015 0.000 0.945 31 T CA -0.459 61.648 62.100 0.011 0.000 1.030 31 T CB 0.760 69.636 68.868 0.013 0.000 0.912 31 T HN 0.042 nan 8.240 nan 0.000 0.483 32 V N 5.636 125.553 119.914 0.005 0.000 2.483 32 V HA 0.499 4.618 4.120 -0.002 0.000 0.297 32 V C -0.325 175.765 176.094 -0.006 0.000 1.027 32 V CA -0.889 61.414 62.300 0.004 0.000 0.855 32 V CB 1.413 33.235 31.823 -0.001 0.000 0.995 32 V HN 0.728 nan 8.190 nan 0.000 0.424 33 L N 2.665 123.882 121.223 -0.010 0.000 2.334 33 L HA 0.638 4.977 4.340 -0.002 0.000 0.273 33 L C 0.273 177.126 176.870 -0.028 0.000 1.013 33 L CA -0.764 54.062 54.840 -0.024 0.000 0.816 33 L CB 2.086 44.123 42.059 -0.038 0.000 1.278 33 L HN 0.740 nan 8.230 nan 0.000 0.431 34 E N 1.584 121.766 120.200 -0.030 0.000 2.422 34 E HA -0.063 4.286 4.350 -0.002 0.000 0.260 34 E C -0.268 176.306 176.600 -0.042 0.000 1.108 34 E CA -0.314 56.067 56.400 -0.031 0.000 0.943 34 E CB 0.597 30.281 29.700 -0.026 0.000 0.961 34 E HN 0.414 nan 8.360 nan 0.000 0.443 35 E N 2.646 122.821 120.200 -0.042 0.000 2.765 35 E HA 0.031 4.380 4.350 -0.002 0.000 0.256 35 E C -0.727 175.836 176.600 -0.061 0.000 0.935 35 E CA 1.014 57.382 56.400 -0.053 0.000 0.954 35 E CB -0.182 29.491 29.700 -0.045 0.000 0.908 35 E HN 0.499 nan 8.360 nan 0.000 0.500 36 M N 2.034 121.585 119.600 -0.082 0.000 2.490 36 M HA 0.346 4.825 4.480 -0.002 0.000 0.286 36 M C -1.068 175.163 176.300 -0.115 0.000 1.185 36 M CA -0.618 54.627 55.300 -0.090 0.000 0.912 36 M CB 1.518 34.059 32.600 -0.099 0.000 1.744 36 M HN 0.233 nan 8.290 nan 0.000 0.494 37 N N 2.295 120.942 118.700 -0.087 0.000 3.188 37 N HA 0.418 5.157 4.740 -0.002 0.000 0.279 37 N C -1.164 174.293 175.510 -0.088 0.000 1.213 37 N CA -0.366 52.643 53.050 -0.068 0.000 1.138 37 N CB 0.359 38.829 38.487 -0.028 0.000 1.417 37 N HN 0.564 nan 8.380 nan 0.000 0.526 38 L N 2.473 123.574 121.223 -0.202 0.000 2.456 38 L HA 0.269 4.608 4.340 -0.002 0.000 0.272 38 L C -1.532 175.310 176.870 -0.047 0.000 1.189 38 L CA -1.557 53.125 54.840 -0.264 0.000 0.846 38 L CB 0.111 41.734 42.059 -0.727 0.000 1.111 38 L HN 0.319 nan 8.230 nan 0.000 0.475 39 P HA 0.396 nan 4.420 nan 0.000 0.274 39 P C -0.051 177.396 177.300 0.246 0.000 1.237 39 P CA 0.049 63.221 63.100 0.122 0.000 0.793 39 P CB 1.161 32.902 31.700 0.069 0.000 0.977 40 G N -1.675 107.286 108.800 0.268 0.000 2.462 40 G HA2 0.368 4.327 3.960 -0.002 0.000 0.685 40 G HA3 0.368 4.327 3.960 -0.002 0.000 0.685 40 G C -0.666 174.409 174.900 0.292 0.000 1.295 40 G CA -0.313 44.949 45.100 0.270 0.000 0.941 40 G HN 0.632 nan 8.290 nan 0.000 0.554 41 K N -0.242 120.247 120.400 0.149 0.000 2.202 41 K HA 0.759 5.078 4.320 -0.002 0.000 0.264 41 K C 0.371 176.947 176.600 -0.040 0.000 1.010 41 K CA 0.683 56.970 56.287 -0.000 0.000 0.940 41 K CB 0.680 33.142 32.500 -0.064 0.000 0.983 41 K HN 1.938 nan 8.250 nan 0.000 0.475 42 W N -2.367 118.747 121.300 -0.309 0.000 3.075 42 W HA 0.731 5.391 4.660 -0.000 0.000 0.334 42 W C -0.574 175.796 176.519 -0.247 0.000 1.243 42 W CA -0.692 56.370 57.345 -0.473 0.000 1.170 42 W CB 0.483 29.375 29.460 -0.948 0.000 1.452 42 W HN 0.862 nan 8.180 nan 0.000 0.572 43 K N 2.115 122.556 120.400 0.068 0.000 2.316 43 K HA 0.687 5.006 4.320 -0.002 0.000 0.251 43 K C -2.903 173.870 176.600 0.288 0.000 0.934 43 K CA -1.650 54.646 56.287 0.016 0.000 0.802 43 K CB 1.235 33.725 32.500 -0.017 0.000 1.171 43 K HN 0.340 nan 8.250 nan 0.000 0.426 44 P HA 0.320 nan 4.420 nan 0.000 0.275 44 P C -0.970 176.423 177.300 0.155 0.000 1.228 44 P CA -0.113 63.170 63.100 0.305 0.000 0.786 44 P CB 0.948 32.800 31.700 0.254 0.000 0.927 45 K N 1.910 122.392 120.400 0.136 0.000 2.555 45 K HA 0.582 4.901 4.320 -0.002 0.000 0.279 45 K C -1.417 175.248 176.600 0.108 0.000 0.986 45 K CA -0.796 55.553 56.287 0.103 0.000 0.880 45 K CB 1.759 34.319 32.500 0.099 0.000 1.474 45 K HN 0.390 nan 8.250 nan 0.000 0.433 46 M N 4.253 123.928 119.600 0.125 0.000 2.326 46 M HA 0.453 4.932 4.480 -0.002 0.000 0.306 46 M C -0.682 175.806 176.300 0.313 0.000 1.054 46 M CA -0.908 54.511 55.300 0.198 0.000 0.922 46 M CB 1.733 34.420 32.600 0.146 0.000 1.632 46 M HN 0.513 nan 8.290 nan 0.000 0.436 47 I N -0.485 120.252 120.570 0.279 0.000 2.569 47 I HA 0.994 5.163 4.170 -0.002 0.000 0.296 47 I C -0.090 175.897 176.117 -0.218 0.000 1.028 47 I CA -0.783 60.592 61.300 0.125 0.000 1.082 47 I CB 2.007 40.025 38.000 0.029 0.000 1.264 47 I HN 0.661 nan 8.210 nan 0.000 0.429 48 G N 2.377 110.732 108.800 -0.741 0.000 2.420 48 G HA2 0.761 4.720 3.960 -0.002 0.000 0.331 48 G HA3 0.761 4.720 3.960 -0.002 0.000 0.331 48 G C -0.524 174.027 174.900 -0.581 0.000 1.168 48 G CA -0.461 43.800 45.100 -1.398 0.000 0.936 48 G HN 1.087 nan 8.290 nan 0.000 0.479 49 G N -0.180 108.363 108.800 -0.429 0.000 3.003 49 G HA2 0.469 4.428 3.960 -0.002 0.000 0.243 49 G HA3 0.469 4.428 3.960 -0.002 0.000 0.243 49 G C -0.618 174.184 174.900 -0.162 0.000 1.176 49 G CA -0.968 43.994 45.100 -0.230 0.000 0.812 49 G HN 0.691 nan 8.290 nan 0.000 0.584 50 I N 1.744 122.254 120.570 -0.100 0.000 2.668 50 I HA 0.269 4.438 4.170 -0.002 0.000 0.285 50 I C 1.572 177.655 176.117 -0.056 0.000 1.168 50 I CA 2.120 63.381 61.300 -0.064 0.000 1.424 50 I CB 0.725 38.697 38.000 -0.046 0.000 1.377 50 I HN 1.131 nan 8.210 nan 0.000 0.560 51 G N 3.604 112.383 108.800 -0.035 0.000 2.241 51 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.244 51 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.244 51 G C 0.548 175.449 174.900 0.002 0.000 0.998 51 G CA -0.199 44.893 45.100 -0.014 0.000 0.621 51 G HN 1.546 nan 8.290 nan 0.000 0.519 52 G N -1.174 107.608 108.800 -0.030 0.000 2.295 52 G HA2 0.382 4.341 3.960 -0.002 0.000 0.195 52 G HA3 0.382 4.341 3.960 -0.002 0.000 0.195 52 G C -0.582 174.277 174.900 -0.068 0.000 1.269 52 G CA -0.110 45.011 45.100 0.035 0.000 1.170 52 G HN 1.096 nan 8.290 nan 0.000 0.511 53 F N 1.046 120.999 119.950 0.004 0.000 2.470 53 F HA 0.805 5.331 4.527 -0.001 0.000 0.329 53 F C 0.983 176.787 175.800 0.006 0.000 1.072 53 F CA -0.336 57.668 58.000 0.006 0.000 0.989 53 F CB 1.799 40.804 39.000 0.008 0.000 1.193 53 F HN 0.635 nan 8.300 nan 0.000 0.481 54 I N -0.927 119.744 120.570 0.167 0.000 2.785 54 I HA 0.602 4.771 4.170 -0.002 0.000 0.302 54 I C -1.349 174.839 176.117 0.118 0.000 1.069 54 I CA -1.189 60.176 61.300 0.108 0.000 1.045 54 I CB 2.188 40.216 38.000 0.046 0.000 1.236 54 I HN 0.413 nan 8.210 nan 0.000 0.429 55 K N 3.884 124.333 120.400 0.081 0.000 2.205 55 K HA 0.631 4.950 4.320 -0.002 0.000 0.279 55 K C -0.514 176.111 176.600 0.042 0.000 1.027 55 K CA -0.692 55.638 56.287 0.070 0.000 0.932 55 K CB 1.849 34.382 32.500 0.056 0.000 1.032 55 K HN 0.600 nan 8.250 nan 0.000 0.466 56 V N -0.552 119.390 119.914 0.047 0.000 3.141 56 V HA 0.574 4.693 4.120 -0.002 0.000 0.312 56 V C -0.931 175.170 176.094 0.011 0.000 1.157 56 V CA -1.368 60.943 62.300 0.018 0.000 1.041 56 V CB 1.979 33.825 31.823 0.039 0.000 1.071 56 V HN 0.695 nan 8.190 nan 0.000 0.441 57 R N 1.604 122.074 120.500 -0.050 0.000 2.310 57 R HA 0.445 4.785 4.340 -0.002 0.000 0.324 57 R C -0.663 175.673 176.300 0.060 0.000 0.955 57 R CA -0.433 55.609 56.100 -0.096 0.000 0.830 57 R CB 1.800 31.737 30.300 -0.604 0.000 1.154 57 R HN 0.891 nan 8.270 nan 0.000 0.458 58 Q N 3.697 123.563 119.800 0.111 0.000 2.314 58 Q HA 0.150 4.489 4.340 -0.002 0.000 0.257 58 Q C -1.333 174.702 176.000 0.058 0.000 0.975 58 Q CA -0.144 55.731 55.803 0.120 0.000 0.933 58 Q CB 0.586 29.386 28.738 0.103 0.000 1.195 58 Q HN 0.486 nan 8.270 nan 0.000 0.426 59 Y N 2.268 122.639 120.300 0.118 0.000 2.377 59 Y HA 0.323 4.872 4.550 -0.001 0.000 0.339 59 Y C -0.202 175.744 175.900 0.077 0.000 1.011 59 Y CA -0.775 57.395 58.100 0.118 0.000 1.093 59 Y CB 1.615 40.125 38.460 0.084 0.000 1.201 59 Y HN 0.586 nan 8.280 nan 0.000 0.455 60 D N 2.324 122.847 120.400 0.206 0.000 2.228 60 D HA 0.196 4.835 4.640 -0.002 0.000 0.247 60 D C -0.450 175.919 176.300 0.115 0.000 0.995 60 D CA -0.236 53.841 54.000 0.128 0.000 0.903 60 D CB 1.330 42.180 40.800 0.083 0.000 1.205 60 D HN 0.464 nan 8.370 nan 0.000 0.459 61 Q N 0.469 120.317 119.800 0.081 0.000 2.460 61 Q HA -0.156 4.183 4.340 -0.002 0.000 0.311 61 Q C -0.735 175.302 176.000 0.061 0.000 1.396 61 Q CA 0.640 56.480 55.803 0.062 0.000 0.838 61 Q CB -1.039 27.731 28.738 0.054 0.000 1.140 61 Q HN 0.434 nan 8.270 nan 0.000 0.415 62 I N 1.588 122.193 120.570 0.058 0.000 2.312 62 I HA 0.279 4.448 4.170 -0.002 0.000 0.290 62 I C -1.911 174.219 176.117 0.022 0.000 1.008 62 I CA -2.259 59.063 61.300 0.037 0.000 1.226 62 I CB 1.114 39.129 38.000 0.026 0.000 1.371 62 I HN -0.126 nan 8.210 nan 0.000 0.468 63 P HA 0.293 nan 4.420 nan 0.000 0.271 63 P C -0.681 176.623 177.300 0.006 0.000 1.220 63 P CA -0.015 63.093 63.100 0.013 0.000 0.768 63 P CB 0.814 32.521 31.700 0.011 0.000 0.848 64 I N 2.011 122.587 120.570 0.010 0.000 2.582 64 I HA 0.343 4.512 4.170 -0.002 0.000 0.292 64 I C 0.269 176.397 176.117 0.018 0.000 1.066 64 I CA -0.687 60.618 61.300 0.008 0.000 1.053 64 I CB 2.104 40.108 38.000 0.006 0.000 1.241 64 I HN 0.306 nan 8.210 nan 0.000 0.421 65 E N 5.467 125.678 120.200 0.018 0.000 2.151 65 E HA 0.566 4.915 4.350 -0.002 0.000 0.275 65 E C -1.170 175.453 176.600 0.038 0.000 0.936 65 E CA -0.581 55.838 56.400 0.032 0.000 0.777 65 E CB 1.902 31.616 29.700 0.023 0.000 1.108 65 E HN 0.403 nan 8.360 nan 0.000 0.401 66 I N 3.615 124.222 120.570 0.063 0.000 2.405 66 I HA 0.158 4.327 4.170 -0.002 0.000 0.280 66 I C -0.180 175.993 176.117 0.093 0.000 1.027 66 I CA -0.569 60.762 61.300 0.051 0.000 1.161 66 I CB 1.106 39.119 38.000 0.022 0.000 1.300 66 I HN 0.697 nan 8.210 nan 0.000 0.463 67 C N 5.417 124.764 119.300 0.078 0.000 4.167 67 C HA -0.156 4.303 4.460 -0.002 0.000 0.302 67 C C 1.649 176.744 174.990 0.174 0.000 1.384 67 C CA 0.667 59.750 59.018 0.108 0.000 2.041 67 C CB -2.485 25.316 27.740 0.103 0.000 1.303 67 C HN 1.298 nan 8.230 nan 0.000 0.718 68 G N -0.802 108.058 108.800 0.100 0.000 2.168 68 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.263 68 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.263 68 G C -0.301 174.581 174.900 -0.029 0.000 0.977 68 G CA 0.842 45.959 45.100 0.030 0.000 0.659 68 G HN 0.916 nan 8.290 nan 0.000 0.533 69 H N 0.405 119.476 119.070 0.001 0.000 2.467 69 H HA 0.586 5.140 4.556 -0.002 0.000 0.326 69 H C 0.422 175.751 175.328 0.002 0.000 1.094 69 H CA -0.296 55.753 56.048 0.002 0.000 1.253 69 H CB 1.026 30.790 29.762 0.002 0.000 1.439 69 H HN 0.224 nan 8.280 nan 0.000 0.479 70 K N 1.972 122.423 120.400 0.085 0.000 2.205 70 K HA 0.698 5.017 4.320 -0.002 0.000 0.279 70 K C -0.535 176.100 176.600 0.060 0.000 1.027 70 K CA -0.551 55.768 56.287 0.053 0.000 0.932 70 K CB 1.376 33.890 32.500 0.024 0.000 1.032 70 K HN 0.654 nan 8.250 nan 0.000 0.466 71 A N 2.945 125.791 122.820 0.044 0.000 2.569 71 A HA 0.831 5.150 4.320 -0.002 0.000 0.290 71 A C -1.523 176.078 177.584 0.028 0.000 1.136 71 A CA -0.807 51.251 52.037 0.036 0.000 0.710 71 A CB 1.352 20.372 19.000 0.034 0.000 1.303 71 A HN 0.769 nan 8.150 nan 0.000 0.413 72 I N -0.223 120.363 120.570 0.027 0.000 2.667 72 I HA 0.636 4.805 4.170 -0.002 0.000 0.288 72 I C -0.278 175.857 176.117 0.030 0.000 1.267 72 I CA 0.394 61.710 61.300 0.027 0.000 1.055 72 I CB 1.618 39.633 38.000 0.026 0.000 1.294 72 I HN 1.337 nan 8.210 nan 0.000 0.429 73 G N 3.784 112.605 108.800 0.035 0.000 2.494 73 G HA2 0.337 4.296 3.960 -0.002 0.000 0.308 73 G HA3 0.337 4.296 3.960 -0.002 0.000 0.308 73 G C -1.348 173.584 174.900 0.054 0.000 1.263 73 G CA -0.471 44.653 45.100 0.040 0.000 0.840 73 G HN 0.418 nan 8.290 nan 0.000 0.479 74 T N 0.371 114.959 114.554 0.057 0.000 2.832 74 T HA 0.525 4.874 4.350 -0.002 0.000 0.296 74 T C -0.310 174.435 174.700 0.076 0.000 0.968 74 T CA 0.062 62.209 62.100 0.077 0.000 1.107 74 T CB 1.251 70.160 68.868 0.068 0.000 0.916 74 T HN 0.495 nan 8.240 nan 0.000 0.517 75 V N 5.217 125.196 119.914 0.108 0.000 2.588 75 V HA 0.440 4.559 4.120 -0.002 0.000 0.304 75 V C -0.302 175.876 176.094 0.141 0.000 1.042 75 V CA -0.892 61.462 62.300 0.090 0.000 0.877 75 V CB 1.712 33.563 31.823 0.046 0.000 0.996 75 V HN 0.707 nan 8.190 nan 0.000 0.425 76 L N 5.196 126.476 121.223 0.095 0.000 2.295 76 L HA 0.675 5.014 4.340 -0.002 0.000 0.285 76 L C -0.631 176.280 176.870 0.069 0.000 1.035 76 L CA -0.729 54.171 54.840 0.100 0.000 0.806 76 L CB 1.683 43.782 42.059 0.068 0.000 1.214 76 L HN 0.319 nan 8.230 nan 0.000 0.426 77 V N 2.353 122.316 119.914 0.082 0.000 2.409 77 V HA 0.925 5.045 4.120 -0.002 0.000 0.291 77 V C 0.359 176.443 176.094 -0.016 0.000 1.020 77 V CA -0.221 62.091 62.300 0.020 0.000 0.848 77 V CB 1.353 33.187 31.823 0.020 0.000 0.990 77 V HN 1.001 nan 8.190 nan 0.000 0.430 78 G N 5.179 113.964 108.800 -0.025 0.000 2.430 78 G HA2 0.478 4.437 3.960 -0.002 0.000 0.300 78 G HA3 0.478 4.437 3.960 -0.002 0.000 0.300 78 G C -3.158 171.728 174.900 -0.023 0.000 1.330 78 G CA -0.589 44.493 45.100 -0.030 0.000 0.813 78 G HN 0.371 nan 8.290 nan 0.000 0.487 79 P HA 0.181 nan 4.420 nan 0.000 0.225 79 P C 0.279 177.572 177.300 -0.011 0.000 1.768 79 P CA 0.229 63.320 63.100 -0.014 0.000 0.943 79 P CB -0.110 31.585 31.700 -0.009 0.000 1.936 80 T N 2.168 116.714 114.554 -0.014 0.000 2.907 80 T HA 0.215 4.564 4.350 -0.002 0.000 0.298 80 T C -1.150 173.541 174.700 -0.015 0.000 1.017 80 T CA -1.849 60.242 62.100 -0.015 0.000 1.118 80 T CB 0.570 69.428 68.868 -0.016 0.000 0.948 80 T HN 0.071 nan 8.240 nan 0.000 0.531 81 P HA 0.062 nan 4.420 nan 0.000 0.226 81 P C 0.106 177.398 177.300 -0.013 0.000 1.153 81 P CA 0.595 63.687 63.100 -0.013 0.000 0.777 81 P CB -0.156 31.537 31.700 -0.012 0.000 0.794 82 V N -4.148 115.757 119.914 -0.015 0.000 3.012 82 V HA 0.506 4.625 4.120 -0.002 0.000 0.307 82 V C -0.773 175.312 176.094 -0.016 0.000 1.166 82 V CA -1.419 60.872 62.300 -0.014 0.000 0.974 82 V CB 1.794 33.609 31.823 -0.013 0.000 1.040 82 V HN -0.223 nan 8.190 nan 0.000 0.428 83 N N 2.821 121.511 118.700 -0.015 0.000 2.475 83 N HA 0.491 5.230 4.740 -0.002 0.000 0.267 83 N C -0.789 174.712 175.510 -0.014 0.000 1.169 83 N CA 0.265 53.305 53.050 -0.016 0.000 0.947 83 N CB 1.383 39.861 38.487 -0.016 0.000 1.061 83 N HN 0.741 nan 8.380 nan 0.000 0.466 84 I N 3.481 124.043 120.570 -0.014 0.000 2.410 84 I HA 0.259 4.428 4.170 -0.002 0.000 0.286 84 I C -0.263 175.847 176.117 -0.010 0.000 1.009 84 I CA -0.700 60.592 61.300 -0.013 0.000 1.111 84 I CB 1.534 39.525 38.000 -0.015 0.000 1.262 84 I HN 0.170 nan 8.210 nan 0.000 0.443 85 I N 5.792 126.355 120.570 -0.011 0.000 2.301 85 I HA 0.339 4.508 4.170 -0.002 0.000 0.292 85 I C 0.914 177.025 176.117 -0.010 0.000 1.046 85 I CA 0.064 61.358 61.300 -0.010 0.000 1.282 85 I CB 0.521 38.514 38.000 -0.012 0.000 1.409 85 I HN 0.579 nan 8.210 nan 0.000 0.484 86 G N 5.717 114.514 108.800 -0.006 0.000 2.535 86 G HA2 0.374 4.333 3.960 -0.002 0.000 0.303 86 G HA3 0.374 4.333 3.960 -0.002 0.000 0.303 86 G C 0.899 175.797 174.900 -0.004 0.000 1.237 86 G CA -0.543 44.553 45.100 -0.005 0.000 0.986 86 G HN 0.571 nan 8.290 nan 0.000 0.494 87 R N 0.094 120.592 120.500 -0.003 0.000 2.127 87 R HA -0.147 4.192 4.340 -0.002 0.000 0.238 87 R C 2.441 178.742 176.300 0.002 0.000 1.134 87 R CA 1.510 57.609 56.100 -0.002 0.000 0.975 87 R CB -0.181 30.119 30.300 -0.001 0.000 0.865 87 R HN 0.726 nan 8.270 nan 0.000 0.447 88 N N 1.228 119.933 118.700 0.007 0.000 2.205 88 N HA -0.200 4.539 4.740 -0.002 0.000 0.186 88 N C 1.549 177.066 175.510 0.011 0.000 1.015 88 N CA 1.504 54.561 53.050 0.012 0.000 0.862 88 N CB -0.273 38.225 38.487 0.018 0.000 0.986 88 N HN 0.305 nan 8.380 nan 0.000 0.429 89 L N -0.236 120.991 121.223 0.007 0.000 2.357 89 L HA 0.206 4.545 4.340 -0.002 0.000 0.211 89 L C 2.438 179.306 176.870 -0.003 0.000 1.075 89 L CA 0.033 54.876 54.840 0.006 0.000 0.830 89 L CB -0.171 41.892 42.059 0.007 0.000 0.996 89 L HN -0.006 nan 8.230 nan 0.000 0.467 90 L N 0.218 121.435 121.223 -0.010 0.000 2.083 90 L HA -0.189 4.150 4.340 -0.002 0.000 0.209 90 L C 2.818 179.675 176.870 -0.021 0.000 1.083 90 L CA 1.922 56.749 54.840 -0.023 0.000 0.752 90 L CB -0.983 41.062 42.059 -0.022 0.000 0.899 90 L HN 0.443 nan 8.230 nan 0.000 0.433 91 T N -3.364 111.184 114.554 -0.009 0.000 2.788 91 T HA -0.236 4.113 4.350 -0.002 0.000 0.268 91 T C 1.764 176.464 174.700 0.000 0.000 1.044 91 T CA 1.038 63.135 62.100 -0.004 0.000 1.139 91 T CB -0.316 68.553 68.868 0.002 0.000 0.867 91 T HN 0.384 nan 8.240 nan 0.000 0.454 92 Q N 0.934 120.738 119.800 0.005 0.000 2.224 92 Q HA 0.085 4.424 4.340 -0.002 0.000 0.203 92 Q C 2.277 178.292 176.000 0.026 0.000 0.970 92 Q CA 1.314 57.128 55.803 0.018 0.000 0.865 92 Q CB -0.422 28.330 28.738 0.022 0.000 0.922 92 Q HN 0.866 nan 8.270 nan 0.000 0.445 93 I N -4.433 116.137 120.570 -0.000 0.000 3.875 93 I HA 0.397 4.566 4.170 -0.002 0.000 0.329 93 I C 0.790 176.860 176.117 -0.079 0.000 1.295 93 I CA 0.424 61.708 61.300 -0.027 0.000 1.129 93 I CB 0.267 38.205 38.000 -0.104 0.000 1.008 93 I HN 0.111 nan 8.210 nan 0.000 0.413 94 G N 1.274 110.054 108.800 -0.034 0.000 2.137 94 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.237 94 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.237 94 G C 0.176 175.048 174.900 -0.046 0.000 1.002 94 G CA 0.018 45.103 45.100 -0.025 0.000 0.702 94 G HN 0.585 nan 8.290 nan 0.000 0.515 95 C N 2.258 121.523 119.300 -0.057 0.000 2.514 95 C HA 0.827 5.286 4.460 -0.002 0.000 0.392 95 C C 1.120 176.092 174.990 -0.030 0.000 1.294 95 C CA 0.733 59.717 59.018 -0.056 0.000 1.957 95 C CB -0.333 27.368 27.740 -0.065 0.000 2.541 95 C HN 1.037 nan 8.230 nan 0.000 0.569 96 T N 4.602 119.142 114.554 -0.024 0.000 2.916 96 T HA 0.642 4.991 4.350 -0.002 0.000 0.292 96 T C -0.804 173.898 174.700 0.003 0.000 1.055 96 T CA -0.789 61.306 62.100 -0.009 0.000 1.009 96 T CB 1.068 69.930 68.868 -0.011 0.000 1.118 96 T HN 0.604 nan 8.240 nan 0.000 0.497 97 L N 1.865 123.103 121.223 0.024 0.000 2.325 97 L HA 0.599 4.938 4.340 -0.002 0.000 0.279 97 L C -0.438 176.480 176.870 0.081 0.000 1.054 97 L CA -0.809 54.068 54.840 0.063 0.000 0.804 97 L CB 1.171 43.290 42.059 0.101 0.000 1.200 97 L HN 0.745 nan 8.230 nan 0.000 0.436 98 N N 2.852 121.620 118.700 0.113 0.000 2.310 98 N HA 0.723 5.462 4.740 -0.002 0.000 0.292 98 N C -1.233 174.393 175.510 0.192 0.000 1.049 98 N CA -0.501 52.587 53.050 0.064 0.000 0.849 98 N CB 2.028 40.522 38.487 0.012 0.000 1.532 98 N HN 0.422 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574