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 2fxe_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPI VTVKIGGQLK EALLDTGADD TVIEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.303 177.300 0.004 0.000 1.155 1 P CA 0.000 63.113 63.100 0.021 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 Q N 0.575 120.382 119.800 0.012 0.000 2.333 2 Q HA 0.712 5.051 4.340 -0.002 0.000 0.267 2 Q C -1.170 174.837 176.000 0.012 0.000 1.012 2 Q CA -0.734 55.074 55.803 0.009 0.000 0.824 2 Q CB 1.323 30.071 28.738 0.017 0.000 1.290 2 Q HN 0.410 nan 8.270 nan 0.000 0.449 3 I N 3.833 124.404 120.570 0.001 0.000 2.410 3 I HA 0.250 4.419 4.170 -0.002 0.000 0.286 3 I C 0.419 176.530 176.117 -0.011 0.000 1.009 3 I CA -0.752 60.550 61.300 0.004 0.000 1.111 3 I CB 1.775 39.771 38.000 -0.006 0.000 1.262 3 I HN 0.709 nan 8.210 nan 0.000 0.443 4 T N 3.534 118.092 114.554 0.008 0.000 2.766 4 T HA 0.406 4.755 4.350 -0.002 0.000 0.295 4 T C 0.559 175.199 174.700 -0.100 0.000 1.024 4 T CA -0.456 61.610 62.100 -0.058 0.000 1.018 4 T CB 1.234 70.125 68.868 0.038 0.000 1.002 4 T HN 0.495 nan 8.240 nan 0.000 0.532 5 L N -0.420 120.639 121.223 -0.273 0.000 3.014 5 L HA 0.316 4.655 4.340 -0.002 0.000 0.263 5 L C 1.314 178.071 176.870 -0.189 0.000 1.207 5 L CA -0.563 54.150 54.840 -0.211 0.000 1.017 5 L CB -0.238 41.678 42.059 -0.238 0.000 1.360 5 L HN 0.773 nan 8.230 nan 0.000 0.560 6 W N 1.278 122.571 121.300 -0.013 0.000 2.342 6 W HA -0.099 4.558 4.660 -0.004 0.000 0.297 6 W C 1.215 177.726 176.519 -0.013 0.000 1.213 6 W CA 0.663 58.000 57.345 -0.013 0.000 1.251 6 W CB 0.152 29.607 29.460 -0.009 0.000 1.136 6 W HN 0.015 nan 8.180 nan 0.000 0.526 7 K N -0.341 120.179 120.400 0.200 0.000 2.395 7 K HA 0.400 4.719 4.320 -0.002 0.000 0.245 7 K C -0.284 176.346 176.600 0.051 0.000 1.017 7 K CA -1.191 55.161 56.287 0.109 0.000 0.852 7 K CB 1.488 34.048 32.500 0.099 0.000 1.311 7 K HN -0.345 nan 8.250 nan 0.000 0.452 8 R N 2.179 122.698 120.500 0.031 0.000 2.538 8 R HA 0.017 4.356 4.340 -0.002 0.000 0.282 8 R C -1.992 174.314 176.300 0.010 0.000 1.009 8 R CA -0.930 55.177 56.100 0.010 0.000 1.063 8 R CB -0.179 30.125 30.300 0.007 0.000 0.945 8 R HN 0.261 nan 8.270 nan 0.000 0.414 9 P HA 0.080 nan 4.420 nan 0.000 0.244 9 P C -0.606 176.692 177.300 -0.003 0.000 1.769 9 P CA 0.346 63.443 63.100 -0.004 0.000 1.102 9 P CB 0.016 31.705 31.700 -0.018 0.000 1.937 10 I N 3.288 123.860 120.570 0.004 0.000 2.336 10 I HA 0.333 4.502 4.170 -0.002 0.000 0.292 10 I C 0.782 176.902 176.117 0.005 0.000 0.991 10 I CA -0.946 60.355 61.300 0.003 0.000 1.227 10 I CB 1.985 39.988 38.000 0.005 0.000 1.366 10 I HN 0.077 nan 8.210 nan 0.000 0.466 11 V N 1.530 121.445 119.914 0.003 0.000 3.141 11 V HA 0.611 4.730 4.120 -0.002 0.000 0.312 11 V C -0.116 175.982 176.094 0.007 0.000 1.157 11 V CA -0.616 61.688 62.300 0.007 0.000 1.041 11 V CB 1.772 33.599 31.823 0.006 0.000 1.071 11 V HN 0.623 nan 8.190 nan 0.000 0.441 12 T N 2.498 117.059 114.554 0.011 0.000 2.869 12 T HA 0.618 4.967 4.350 -0.002 0.000 0.295 12 T C -0.044 174.663 174.700 0.012 0.000 0.987 12 T CA 0.051 62.157 62.100 0.010 0.000 1.109 12 T CB 1.000 69.874 68.868 0.011 0.000 0.932 12 T HN 1.401 nan 8.240 nan 0.000 0.518 13 V N 0.860 120.778 119.914 0.007 0.000 2.960 13 V HA 0.775 4.894 4.120 -0.002 0.000 0.315 13 V C -0.657 175.438 176.094 0.002 0.000 1.087 13 V CA -1.296 61.009 62.300 0.008 0.000 0.982 13 V CB 2.037 33.862 31.823 0.004 0.000 1.039 13 V HN 0.776 nan 8.190 nan 0.000 0.437 14 K N 2.623 123.025 120.400 0.003 0.000 2.358 14 K HA 0.780 5.099 4.320 -0.002 0.000 0.260 14 K C -1.526 175.069 176.600 -0.009 0.000 0.956 14 K CA -0.702 55.583 56.287 -0.004 0.000 0.834 14 K CB 1.730 34.229 32.500 -0.001 0.000 1.102 14 K HN 0.946 nan 8.250 nan 0.000 0.431 15 I N 2.685 123.243 120.570 -0.020 0.000 2.692 15 I HA 0.352 4.522 4.170 -0.002 0.000 0.293 15 I C 0.299 176.389 176.117 -0.045 0.000 1.200 15 I CA 0.025 61.306 61.300 -0.032 0.000 1.036 15 I CB 1.836 39.813 38.000 -0.038 0.000 1.258 15 I HN 0.883 nan 8.210 nan 0.000 0.421 16 G N 4.503 113.272 108.800 -0.051 0.000 2.225 16 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.267 16 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.267 16 G C 1.034 175.909 174.900 -0.042 0.000 1.024 16 G CA 0.532 45.596 45.100 -0.060 0.000 0.784 16 G HN 2.129 nan 8.290 nan 0.000 0.507 17 G N -2.158 106.624 108.800 -0.029 0.000 2.159 17 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.256 17 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.256 17 G C 0.102 174.989 174.900 -0.021 0.000 0.977 17 G CA 1.073 46.160 45.100 -0.021 0.000 0.652 17 G HN 1.232 nan 8.290 nan 0.000 0.531 18 Q N -0.685 119.100 119.800 -0.024 0.000 2.377 18 Q HA 0.715 5.054 4.340 -0.002 0.000 0.271 18 Q C -0.113 175.877 176.000 -0.017 0.000 1.077 18 Q CA -0.906 54.884 55.803 -0.022 0.000 0.820 18 Q CB 2.150 30.871 28.738 -0.028 0.000 1.347 18 Q HN 0.273 nan 8.270 nan 0.000 0.444 19 L N 1.923 123.138 121.223 -0.013 0.000 2.307 19 L HA 0.535 4.874 4.340 -0.002 0.000 0.282 19 L C -0.249 176.615 176.870 -0.011 0.000 1.051 19 L CA -0.292 54.542 54.840 -0.009 0.000 0.804 19 L CB 0.836 42.892 42.059 -0.005 0.000 1.197 19 L HN 0.450 nan 8.230 nan 0.000 0.431 20 K N 1.950 122.345 120.400 -0.009 0.000 2.512 20 K HA 0.441 4.760 4.320 -0.002 0.000 0.263 20 K C -1.256 175.341 176.600 -0.006 0.000 0.966 20 K CA -1.032 55.249 56.287 -0.010 0.000 0.851 20 K CB 2.438 34.929 32.500 -0.015 0.000 1.395 20 K HN 0.341 nan 8.250 nan 0.000 0.440 21 E N 0.922 121.118 120.200 -0.006 0.000 2.249 21 E HA 0.534 4.884 4.350 -0.002 0.000 0.280 21 E C -0.985 175.612 176.600 -0.005 0.000 1.016 21 E CA -0.420 55.978 56.400 -0.003 0.000 0.830 21 E CB 1.833 31.532 29.700 -0.002 0.000 1.081 21 E HN 0.654 nan 8.360 nan 0.000 0.395 22 A N 2.536 125.354 122.820 -0.004 0.000 2.539 22 A HA 0.537 4.856 4.320 -0.002 0.000 0.296 22 A C -1.406 176.174 177.584 -0.007 0.000 1.073 22 A CA -0.748 51.285 52.037 -0.006 0.000 0.700 22 A CB 1.224 20.220 19.000 -0.007 0.000 1.296 22 A HN 0.426 nan 8.150 nan 0.000 0.405 23 L N 1.895 123.112 121.223 -0.009 0.000 2.265 23 L HA 0.518 4.857 4.340 -0.002 0.000 0.288 23 L C -0.732 176.130 176.870 -0.014 0.000 1.058 23 L CA -0.183 54.651 54.840 -0.011 0.000 0.809 23 L CB 0.460 42.512 42.059 -0.013 0.000 1.179 23 L HN 0.571 nan 8.230 nan 0.000 0.429 24 L N 5.179 126.392 121.223 -0.016 0.000 2.385 24 L HA 0.265 4.604 4.340 -0.002 0.000 0.281 24 L C -0.400 176.456 176.870 -0.022 0.000 1.106 24 L CA -0.001 54.827 54.840 -0.020 0.000 0.856 24 L CB 0.214 42.259 42.059 -0.025 0.000 1.186 24 L HN 0.596 nan 8.230 nan 0.000 0.453 25 D N 1.899 122.286 120.400 -0.021 0.000 2.454 25 D HA 0.109 4.748 4.640 -0.002 0.000 0.247 25 D C 1.164 177.452 176.300 -0.021 0.000 1.129 25 D CA -0.405 53.581 54.000 -0.022 0.000 0.877 25 D CB 1.470 42.257 40.800 -0.022 0.000 1.082 25 D HN 0.563 nan 8.370 nan 0.000 0.537 26 T N -0.227 114.313 114.554 -0.022 0.000 3.007 26 T HA 0.028 4.377 4.350 -0.002 0.000 0.270 26 T C 1.601 176.291 174.700 -0.017 0.000 1.107 26 T CA 0.648 62.738 62.100 -0.017 0.000 1.118 26 T CB 0.083 68.942 68.868 -0.015 0.000 0.889 26 T HN 0.301 nan 8.240 nan 0.000 0.506 27 G N 0.438 109.225 108.800 -0.023 0.000 3.141 27 G HA2 0.542 4.501 3.960 -0.002 0.000 0.218 27 G HA3 0.542 4.501 3.960 -0.002 0.000 0.218 27 G C 0.313 175.198 174.900 -0.026 0.000 1.170 27 G CA -0.024 45.060 45.100 -0.025 0.000 0.769 27 G HN 0.797 nan 8.290 nan 0.000 0.546 28 A N 0.239 123.045 122.820 -0.022 0.000 2.287 28 A HA 0.561 4.880 4.320 -0.002 0.000 0.317 28 A C 0.501 178.077 177.584 -0.012 0.000 1.220 28 A CA -0.482 51.542 52.037 -0.021 0.000 0.835 28 A CB 1.071 20.059 19.000 -0.020 0.000 1.180 28 A HN 0.019 nan 8.150 nan 0.000 0.500 29 D N 0.829 121.223 120.400 -0.011 0.000 2.117 29 D HA -0.038 4.601 4.640 -0.002 0.000 0.198 29 D C 0.047 176.350 176.300 0.005 0.000 0.982 29 D CA 1.651 55.651 54.000 -0.001 0.000 0.828 29 D CB 0.243 41.045 40.800 0.003 0.000 0.967 29 D HN 0.616 nan 8.370 nan 0.000 0.464 30 D N -0.893 119.509 120.400 0.004 0.000 2.392 30 D HA 0.288 4.927 4.640 -0.002 0.000 0.246 30 D C -0.370 175.935 176.300 0.009 0.000 1.013 30 D CA -0.302 53.706 54.000 0.013 0.000 0.993 30 D CB 1.436 42.248 40.800 0.020 0.000 1.219 30 D HN -0.250 nan 8.370 nan 0.000 0.538 31 T N 0.480 115.044 114.554 0.017 0.000 2.767 31 T HA 0.451 4.800 4.350 -0.002 0.000 0.284 31 T C -0.218 174.493 174.700 0.018 0.000 0.973 31 T CA -0.500 61.609 62.100 0.014 0.000 0.996 31 T CB 0.855 69.733 68.868 0.017 0.000 0.927 31 T HN 0.016 nan 8.240 nan 0.000 0.456 32 V N 5.533 125.451 119.914 0.007 0.000 2.443 32 V HA 0.477 4.596 4.120 -0.002 0.000 0.293 32 V C -0.549 175.544 176.094 -0.002 0.000 1.021 32 V CA -0.927 61.377 62.300 0.006 0.000 0.848 32 V CB 1.436 33.258 31.823 -0.002 0.000 0.998 32 V HN 0.721 nan 8.190 nan 0.000 0.424 33 I N 3.883 124.451 120.570 -0.003 0.000 2.441 33 I HA 0.390 4.559 4.170 -0.002 0.000 0.295 33 I C 0.703 176.807 176.117 -0.022 0.000 0.994 33 I CA -0.683 60.608 61.300 -0.016 0.000 1.144 33 I CB 2.018 40.003 38.000 -0.026 0.000 1.314 33 I HN 0.862 nan 8.210 nan 0.000 0.445 34 E N 3.857 124.042 120.200 -0.025 0.000 2.436 34 E HA -0.076 4.273 4.350 -0.002 0.000 0.262 34 E C -0.200 176.378 176.600 -0.037 0.000 1.063 34 E CA -0.449 55.934 56.400 -0.027 0.000 0.944 34 E CB 0.635 30.320 29.700 -0.024 0.000 0.950 34 E HN 0.436 nan 8.360 nan 0.000 0.444 35 E N 2.916 123.093 120.200 -0.038 0.000 2.868 35 E HA -0.098 4.251 4.350 -0.002 0.000 0.246 35 E C -0.590 175.978 176.600 -0.054 0.000 0.962 35 E CA 0.951 57.321 56.400 -0.049 0.000 0.955 35 E CB -0.105 29.569 29.700 -0.043 0.000 0.903 35 E HN 0.529 nan 8.360 nan 0.000 0.524 36 M N 2.666 122.222 119.600 -0.073 0.000 2.470 36 M HA 0.434 4.913 4.480 -0.002 0.000 0.285 36 M C -0.716 175.522 176.300 -0.104 0.000 1.213 36 M CA -1.038 54.214 55.300 -0.081 0.000 0.901 36 M CB 1.705 34.253 32.600 -0.087 0.000 1.718 36 M HN 0.091 nan 8.290 nan 0.000 0.469 37 N N 2.496 121.147 118.700 -0.082 0.000 3.178 37 N HA 0.289 5.028 4.740 -0.002 0.000 0.300 37 N C -1.440 174.011 175.510 -0.099 0.000 1.242 37 N CA -0.193 52.815 53.050 -0.069 0.000 1.192 37 N CB -0.206 38.261 38.487 -0.033 0.000 1.463 37 N HN 0.683 nan 8.380 nan 0.000 0.539 38 L N 2.321 123.419 121.223 -0.208 0.000 2.426 38 L HA 0.371 4.710 4.340 -0.002 0.000 0.271 38 L C -1.776 174.995 176.870 -0.165 0.000 1.169 38 L CA -1.307 53.339 54.840 -0.324 0.000 0.836 38 L CB 0.192 41.779 42.059 -0.787 0.000 1.112 38 L HN 0.353 nan 8.230 nan 0.000 0.465 39 P HA 0.524 nan 4.420 nan 0.000 0.274 39 P C -0.292 177.129 177.300 0.201 0.000 1.231 39 P CA 0.122 63.261 63.100 0.066 0.000 0.790 39 P CB 0.762 32.483 31.700 0.034 0.000 0.951 40 G N 0.573 109.520 108.800 0.245 0.000 2.631 40 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.504 40 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.504 40 G C -1.102 174.005 174.900 0.345 0.000 1.306 40 G CA -0.915 44.339 45.100 0.258 0.000 0.897 40 G HN 0.566 nan 8.290 nan 0.000 0.520 41 K N 0.159 120.677 120.400 0.196 0.000 2.202 41 K HA 0.546 4.865 4.320 -0.002 0.000 0.264 41 K C 0.414 177.032 176.600 0.029 0.000 1.010 41 K CA 0.315 56.631 56.287 0.048 0.000 0.940 41 K CB 0.834 33.307 32.500 -0.044 0.000 0.983 41 K HN 0.671 nan 8.250 nan 0.000 0.475 42 W N 0.648 121.794 121.300 -0.257 0.000 3.018 42 W HA 0.564 5.224 4.660 0.000 0.000 0.352 42 W C -1.452 174.912 176.519 -0.257 0.000 1.230 42 W CA -0.970 56.091 57.345 -0.474 0.000 1.162 42 W CB 0.798 29.656 29.460 -1.002 0.000 1.483 42 W HN 0.396 nan 8.180 nan 0.000 0.584 43 K N 1.715 122.148 120.400 0.056 0.000 2.378 43 K HA 0.483 4.802 4.320 -0.002 0.000 0.252 43 K C -2.651 174.089 176.600 0.233 0.000 0.931 43 K CA -1.731 54.547 56.287 -0.015 0.000 0.794 43 K CB 2.536 35.020 32.500 -0.026 0.000 1.181 43 K HN -0.083 nan 8.250 nan 0.000 0.425 44 P HA 0.065 nan 4.420 nan 0.000 0.268 44 P C -1.522 175.863 177.300 0.141 0.000 1.204 44 P CA 0.018 63.272 63.100 0.256 0.000 0.768 44 P CB 0.694 32.489 31.700 0.159 0.000 0.842 45 K N 2.711 123.191 120.400 0.134 0.000 2.532 45 K HA 0.612 4.931 4.320 -0.002 0.000 0.265 45 K C -1.344 175.320 176.600 0.106 0.000 0.948 45 K CA -0.703 55.645 56.287 0.100 0.000 0.842 45 K CB 1.539 34.095 32.500 0.093 0.000 1.392 45 K HN 0.348 nan 8.250 nan 0.000 0.436 46 M N 4.919 124.594 119.600 0.124 0.000 2.321 46 M HA 0.483 4.962 4.480 -0.002 0.000 0.315 46 M C -0.633 175.850 176.300 0.306 0.000 1.052 46 M CA -0.939 54.479 55.300 0.196 0.000 0.936 46 M CB 1.688 34.384 32.600 0.159 0.000 1.639 46 M HN 0.543 nan 8.290 nan 0.000 0.433 47 I N -0.721 120.010 120.570 0.269 0.000 2.689 47 I HA 0.973 5.142 4.170 -0.002 0.000 0.299 47 I C -0.272 175.706 176.117 -0.232 0.000 1.059 47 I CA -0.864 60.504 61.300 0.113 0.000 1.055 47 I CB 2.145 40.160 38.000 0.025 0.000 1.243 47 I HN 0.672 nan 8.210 nan 0.000 0.425 48 G N 2.511 110.906 108.800 -0.675 0.000 2.372 48 G HA2 0.685 4.645 3.960 -0.002 0.000 0.323 48 G HA3 0.685 4.645 3.960 -0.002 0.000 0.323 48 G C -0.440 174.132 174.900 -0.547 0.000 1.152 48 G CA -0.539 43.790 45.100 -1.286 0.000 0.906 48 G HN 1.061 nan 8.290 nan 0.000 0.460 49 G N 0.560 109.117 108.800 -0.405 0.000 3.209 49 G HA2 0.424 4.383 3.960 -0.002 0.000 0.236 49 G HA3 0.424 4.383 3.960 -0.002 0.000 0.236 49 G C 0.803 175.601 174.900 -0.170 0.000 1.329 49 G CA -0.497 44.473 45.100 -0.217 0.000 1.015 49 G HN 0.557 nan 8.290 nan 0.000 0.571 50 I N 0.402 120.910 120.570 -0.103 0.000 2.264 50 I HA 0.016 4.185 4.170 -0.002 0.000 0.248 50 I C 2.307 178.391 176.117 -0.055 0.000 1.111 50 I CA 2.335 63.593 61.300 -0.070 0.000 1.382 50 I CB -0.130 37.841 38.000 -0.048 0.000 1.060 50 I HN 0.436 nan 8.210 nan 0.000 0.418 51 G N -1.048 107.720 108.800 -0.054 0.000 3.126 51 G HA2 0.543 4.502 3.960 -0.002 0.000 0.224 51 G HA3 0.543 4.502 3.960 -0.002 0.000 0.224 51 G C 0.617 175.512 174.900 -0.007 0.000 1.142 51 G CA 0.404 45.489 45.100 -0.024 0.000 0.759 51 G HN 0.821 nan 8.290 nan 0.000 0.550 52 G N -0.888 107.887 108.800 -0.042 0.000 2.320 52 G HA2 0.252 4.211 3.960 -0.002 0.000 0.274 52 G HA3 0.252 4.211 3.960 -0.002 0.000 0.274 52 G C -1.478 173.376 174.900 -0.076 0.000 1.324 52 G CA -1.116 44.003 45.100 0.032 0.000 0.957 52 G HN 0.094 nan 8.290 nan 0.000 0.481 53 F N 0.751 120.703 119.950 0.004 0.000 2.458 53 F HA 0.802 5.329 4.527 -0.001 0.000 0.330 53 F C 1.021 176.824 175.800 0.005 0.000 1.082 53 F CA -0.526 57.477 58.000 0.005 0.000 0.995 53 F CB 1.794 40.799 39.000 0.007 0.000 1.170 53 F HN 0.601 nan 8.300 nan 0.000 0.478 54 I N -0.973 119.691 120.570 0.156 0.000 2.892 54 I HA 0.599 4.769 4.170 -0.002 0.000 0.306 54 I C -1.294 174.889 176.117 0.109 0.000 1.078 54 I CA -1.202 60.158 61.300 0.101 0.000 1.032 54 I CB 2.221 40.245 38.000 0.040 0.000 1.229 54 I HN 0.401 nan 8.210 nan 0.000 0.435 55 K N 3.668 124.113 120.400 0.074 0.000 2.234 55 K HA 0.625 4.944 4.320 -0.002 0.000 0.282 55 K C -0.582 176.036 176.600 0.030 0.000 1.039 55 K CA -0.650 55.674 56.287 0.063 0.000 0.928 55 K CB 1.883 34.414 32.500 0.051 0.000 1.039 55 K HN 0.595 nan 8.250 nan 0.000 0.470 56 V N -0.445 119.489 119.914 0.033 0.000 3.160 56 V HA 0.565 4.684 4.120 -0.002 0.000 0.310 56 V C -0.864 175.214 176.094 -0.027 0.000 1.181 56 V CA -1.412 60.885 62.300 -0.005 0.000 1.047 56 V CB 1.924 33.761 31.823 0.023 0.000 1.068 56 V HN 0.679 nan 8.190 nan 0.000 0.441 57 R N 1.446 121.878 120.500 -0.114 0.000 2.294 57 R HA 0.474 4.813 4.340 -0.002 0.000 0.319 57 R C -0.662 175.620 176.300 -0.030 0.000 0.984 57 R CA -0.441 55.542 56.100 -0.196 0.000 0.861 57 R CB 1.798 31.633 30.300 -0.775 0.000 1.104 57 R HN 0.893 nan 8.270 nan 0.000 0.451 58 Q N 3.623 123.451 119.800 0.047 0.000 2.349 58 Q HA 0.165 4.504 4.340 -0.002 0.000 0.254 58 Q C -1.378 174.607 176.000 -0.025 0.000 0.980 58 Q CA -0.330 55.509 55.803 0.060 0.000 0.924 58 Q CB 0.584 29.368 28.738 0.076 0.000 1.209 58 Q HN 0.502 nan 8.270 nan 0.000 0.445 59 Y N 2.533 122.906 120.300 0.121 0.000 2.341 59 Y HA 0.304 4.853 4.550 -0.003 0.000 0.337 59 Y C -0.112 175.834 175.900 0.077 0.000 1.014 59 Y CA -0.663 57.507 58.100 0.116 0.000 1.111 59 Y CB 1.399 39.909 38.460 0.084 0.000 1.194 59 Y HN 0.588 nan 8.280 nan 0.000 0.462 60 D N 2.380 122.899 120.400 0.199 0.000 2.268 60 D HA 0.178 4.817 4.640 -0.002 0.000 0.249 60 D C -0.253 176.116 176.300 0.115 0.000 1.008 60 D CA -0.256 53.819 54.000 0.126 0.000 0.939 60 D CB 1.292 42.140 40.800 0.081 0.000 1.170 60 D HN 0.485 nan 8.370 nan 0.000 0.468 61 Q N 0.035 119.884 119.800 0.081 0.000 2.468 61 Q HA -0.164 4.175 4.340 -0.002 0.000 0.289 61 Q C -0.505 175.533 176.000 0.063 0.000 1.299 61 Q CA 0.596 56.437 55.803 0.063 0.000 0.838 61 Q CB -1.143 27.629 28.738 0.057 0.000 1.195 61 Q HN 0.424 nan 8.270 nan 0.000 0.456 62 I N 1.529 122.139 120.570 0.066 0.000 2.371 62 I HA 0.195 4.364 4.170 -0.002 0.000 0.290 62 I C 1.015 177.147 176.117 0.026 0.000 1.028 62 I CA -0.773 60.553 61.300 0.044 0.000 1.345 62 I CB 0.667 38.692 38.000 0.040 0.000 1.407 62 I HN 0.035 nan 8.210 nan 0.000 0.501 63 I N 7.547 128.126 120.570 0.015 0.000 2.471 63 I HA 0.270 4.439 4.170 -0.002 0.000 0.286 63 I C 0.198 176.318 176.117 0.005 0.000 1.079 63 I CA -0.046 61.261 61.300 0.012 0.000 1.398 63 I CB 0.635 38.639 38.000 0.008 0.000 1.403 63 I HN 0.445 nan 8.210 nan 0.000 0.530 64 I N 5.704 126.281 120.570 0.011 0.000 2.571 64 I HA 0.304 4.473 4.170 -0.002 0.000 0.289 64 I C -0.624 175.505 176.117 0.020 0.000 1.115 64 I CA -0.476 60.830 61.300 0.010 0.000 1.045 64 I CB 2.107 40.113 38.000 0.009 0.000 1.238 64 I HN 0.633 nan 8.210 nan 0.000 0.424 65 E N 7.825 128.036 120.200 0.019 0.000 2.134 65 E HA 0.489 4.838 4.350 -0.002 0.000 0.278 65 E C -1.365 175.259 176.600 0.039 0.000 0.959 65 E CA -0.678 55.741 56.400 0.032 0.000 0.783 65 E CB 1.337 31.050 29.700 0.022 0.000 1.095 65 E HN 0.539 nan 8.360 nan 0.000 0.399 66 I N 3.979 124.587 120.570 0.064 0.000 2.359 66 I HA 0.294 4.463 4.170 -0.002 0.000 0.284 66 I C 0.418 176.589 176.117 0.090 0.000 1.018 66 I CA -0.383 60.949 61.300 0.054 0.000 1.173 66 I CB 1.531 39.550 38.000 0.031 0.000 1.326 66 I HN 0.785 nan 8.210 nan 0.000 0.462 67 A N 4.906 127.768 122.820 0.070 0.000 2.704 67 A HA -0.109 4.210 4.320 -0.002 0.000 0.299 67 A C 1.514 179.198 177.584 0.166 0.000 1.507 67 A CA 1.016 53.108 52.037 0.092 0.000 0.776 67 A CB -1.811 17.230 19.000 0.068 0.000 1.027 67 A HN 1.743 nan 8.150 nan 0.000 0.475 68 G N -2.600 106.267 108.800 0.112 0.000 2.217 68 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.246 68 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.246 68 G C -0.083 174.813 174.900 -0.007 0.000 0.990 68 G CA 0.817 45.948 45.100 0.051 0.000 0.627 68 G HN 1.663 nan 8.290 nan 0.000 0.522 69 H N 1.454 120.525 119.070 0.002 0.000 2.594 69 H HA 0.550 5.106 4.556 -0.001 0.000 0.304 69 H C 0.504 175.834 175.328 0.002 0.000 1.068 69 H CA -0.258 55.792 56.048 0.002 0.000 1.308 69 H CB 0.878 30.642 29.762 0.003 0.000 1.409 69 H HN 0.246 nan 8.280 nan 0.000 0.460 70 K N 2.138 122.577 120.400 0.064 0.000 2.326 70 K HA 0.606 4.925 4.320 -0.002 0.000 0.275 70 K C -0.327 176.307 176.600 0.056 0.000 1.018 70 K CA -0.289 56.025 56.287 0.044 0.000 0.962 70 K CB 0.966 33.474 32.500 0.015 0.000 0.953 70 K HN 0.656 nan 8.250 nan 0.000 0.475 71 A N 2.790 125.635 122.820 0.042 0.000 2.593 71 A HA 0.759 5.078 4.320 -0.002 0.000 0.290 71 A C -1.612 175.990 177.584 0.029 0.000 1.126 71 A CA -0.792 51.267 52.037 0.037 0.000 0.695 71 A CB 1.411 20.434 19.000 0.038 0.000 1.290 71 A HN 0.748 nan 8.150 nan 0.000 0.414 72 I N 0.134 120.721 120.570 0.028 0.000 2.610 72 I HA 0.683 4.852 4.170 -0.002 0.000 0.289 72 I C -0.160 175.976 176.117 0.032 0.000 1.163 72 I CA 0.397 61.714 61.300 0.028 0.000 1.044 72 I CB 1.789 39.805 38.000 0.026 0.000 1.251 72 I HN 1.400 nan 8.210 nan 0.000 0.424 73 G N 3.848 112.671 108.800 0.037 0.000 2.428 73 G HA2 0.267 4.226 3.960 -0.002 0.000 0.305 73 G HA3 0.267 4.226 3.960 -0.002 0.000 0.305 73 G C -1.359 173.575 174.900 0.056 0.000 1.260 73 G CA -0.495 44.631 45.100 0.042 0.000 0.853 73 G HN 0.429 nan 8.290 nan 0.000 0.480 74 T N 0.472 115.061 114.554 0.058 0.000 2.832 74 T HA 0.535 4.884 4.350 -0.002 0.000 0.296 74 T C -0.265 174.483 174.700 0.079 0.000 0.968 74 T CA 0.007 62.154 62.100 0.078 0.000 1.107 74 T CB 1.287 70.196 68.868 0.068 0.000 0.916 74 T HN 0.549 nan 8.240 nan 0.000 0.517 75 V N 5.163 125.144 119.914 0.112 0.000 2.540 75 V HA 0.448 4.567 4.120 -0.002 0.000 0.302 75 V C -0.256 175.927 176.094 0.149 0.000 1.035 75 V CA -0.918 61.441 62.300 0.098 0.000 0.873 75 V CB 1.734 33.594 31.823 0.063 0.000 0.992 75 V HN 0.718 nan 8.190 nan 0.000 0.428 76 L N 4.984 126.268 121.223 0.102 0.000 2.295 76 L HA 0.681 5.020 4.340 -0.002 0.000 0.285 76 L C -0.634 176.285 176.870 0.082 0.000 1.035 76 L CA -0.760 54.143 54.840 0.105 0.000 0.806 76 L CB 1.738 43.836 42.059 0.065 0.000 1.214 76 L HN 0.324 nan 8.230 nan 0.000 0.426 77 V N 2.089 122.061 119.914 0.098 0.000 2.448 77 V HA 0.933 5.052 4.120 -0.002 0.000 0.295 77 V C 0.365 176.450 176.094 -0.015 0.000 1.025 77 V CA -0.235 62.088 62.300 0.037 0.000 0.859 77 V CB 1.373 33.229 31.823 0.055 0.000 0.988 77 V HN 1.008 nan 8.190 nan 0.000 0.431 78 G N 4.947 113.732 108.800 -0.025 0.000 2.428 78 G HA2 0.474 4.433 3.960 -0.002 0.000 0.304 78 G HA3 0.474 4.433 3.960 -0.002 0.000 0.304 78 G C -3.200 171.684 174.900 -0.026 0.000 1.303 78 G CA -0.624 44.456 45.100 -0.034 0.000 0.825 78 G HN 0.399 nan 8.290 nan 0.000 0.484 79 P HA 0.200 nan 4.420 nan 0.000 0.235 79 P C 0.053 177.345 177.300 -0.013 0.000 1.765 79 P CA 0.359 63.449 63.100 -0.016 0.000 1.034 79 P CB 0.030 31.723 31.700 -0.012 0.000 1.984 80 T N 2.382 116.927 114.554 -0.015 0.000 2.882 80 T HA 0.343 4.692 4.350 -0.002 0.000 0.287 80 T C -1.044 173.647 174.700 -0.015 0.000 0.992 80 T CA -2.048 60.042 62.100 -0.015 0.000 1.076 80 T CB 0.770 69.629 68.868 -0.016 0.000 0.961 80 T HN 0.085 nan 8.240 nan 0.000 0.490 81 P HA 0.131 nan 4.420 nan 0.000 0.229 81 P C 0.124 177.416 177.300 -0.013 0.000 1.160 81 P CA 0.381 63.474 63.100 -0.013 0.000 0.777 81 P CB 0.246 31.938 31.700 -0.013 0.000 0.814 82 V N -0.024 119.881 119.914 -0.014 0.000 3.012 82 V HA 0.362 4.481 4.120 -0.002 0.000 0.307 82 V C -1.451 174.634 176.094 -0.014 0.000 1.166 82 V CA -1.099 61.193 62.300 -0.013 0.000 0.974 82 V CB 2.265 34.080 31.823 -0.013 0.000 1.040 82 V HN -0.172 nan 8.190 nan 0.000 0.428 83 N N 5.134 123.826 118.700 -0.013 0.000 2.497 83 N HA 0.471 5.210 4.740 -0.002 0.000 0.271 83 N C -0.755 174.747 175.510 -0.012 0.000 1.142 83 N CA 0.254 53.296 53.050 -0.013 0.000 0.965 83 N CB 1.133 39.612 38.487 -0.013 0.000 1.077 83 N HN 0.606 nan 8.380 nan 0.000 0.462 84 I N 3.281 123.844 120.570 -0.011 0.000 2.418 84 I HA 0.282 4.451 4.170 -0.002 0.000 0.287 84 I C -0.373 175.739 176.117 -0.008 0.000 1.008 84 I CA -0.748 60.545 61.300 -0.012 0.000 1.104 84 I CB 1.636 39.627 38.000 -0.015 0.000 1.264 84 I HN 0.149 nan 8.210 nan 0.000 0.438 85 I N 5.565 126.130 120.570 -0.009 0.000 2.304 85 I HA 0.379 4.549 4.170 -0.002 0.000 0.291 85 I C 0.862 176.974 176.117 -0.008 0.000 1.018 85 I CA 0.036 61.333 61.300 -0.006 0.000 1.260 85 I CB 0.640 38.636 38.000 -0.008 0.000 1.390 85 I HN 0.600 nan 8.210 nan 0.000 0.475 86 G N 5.723 114.520 108.800 -0.003 0.000 2.557 86 G HA2 0.403 4.362 3.960 -0.002 0.000 0.302 86 G HA3 0.403 4.362 3.960 -0.002 0.000 0.302 86 G C 0.834 175.732 174.900 -0.003 0.000 1.311 86 G CA -0.537 44.561 45.100 -0.004 0.000 1.030 86 G HN 0.559 nan 8.290 nan 0.000 0.509 87 R N 0.096 120.595 120.500 -0.002 0.000 2.152 87 R HA -0.121 4.218 4.340 -0.002 0.000 0.232 87 R C 2.394 178.696 176.300 0.004 0.000 1.117 87 R CA 1.346 57.445 56.100 -0.001 0.000 0.981 87 R CB -0.130 30.170 30.300 -0.000 0.000 0.870 87 R HN 0.700 nan 8.270 nan 0.000 0.451 88 N N 1.152 119.857 118.700 0.008 0.000 2.205 88 N HA -0.194 4.545 4.740 -0.002 0.000 0.186 88 N C 1.509 177.027 175.510 0.013 0.000 1.015 88 N CA 1.448 54.506 53.050 0.013 0.000 0.862 88 N CB -0.210 38.288 38.487 0.019 0.000 0.986 88 N HN 0.299 nan 8.380 nan 0.000 0.429 89 L N -0.254 120.975 121.223 0.011 0.000 2.470 89 L HA 0.225 4.564 4.340 -0.002 0.000 0.219 89 L C 2.399 179.270 176.870 0.002 0.000 1.071 89 L CA -0.001 54.846 54.840 0.011 0.000 0.850 89 L CB -0.114 41.953 42.059 0.012 0.000 1.040 89 L HN -0.014 nan 8.230 nan 0.000 0.475 90 L N 0.217 121.436 121.223 -0.005 0.000 2.131 90 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 90 L C 2.796 179.657 176.870 -0.016 0.000 1.092 90 L CA 1.882 56.712 54.840 -0.017 0.000 0.759 90 L CB -0.937 41.111 42.059 -0.019 0.000 0.903 90 L HN 0.443 nan 8.230 nan 0.000 0.435 91 T N -3.411 111.140 114.554 -0.005 0.000 2.867 91 T HA -0.220 4.129 4.350 -0.002 0.000 0.268 91 T C 1.745 176.447 174.700 0.003 0.000 1.057 91 T CA 0.962 63.061 62.100 -0.002 0.000 1.136 91 T CB -0.277 68.593 68.868 0.003 0.000 0.874 91 T HN 0.391 nan 8.240 nan 0.000 0.466 92 Q N 0.979 120.784 119.800 0.009 0.000 2.224 92 Q HA 0.101 4.441 4.340 -0.002 0.000 0.203 92 Q C 2.324 178.341 176.000 0.030 0.000 0.970 92 Q CA 1.291 57.107 55.803 0.021 0.000 0.865 92 Q CB -0.432 28.321 28.738 0.025 0.000 0.922 92 Q HN 0.846 nan 8.270 nan 0.000 0.445 93 I N -4.070 116.507 120.570 0.011 0.000 3.875 93 I HA 0.370 4.539 4.170 -0.002 0.000 0.329 93 I C 0.763 176.855 176.117 -0.042 0.000 1.295 93 I CA 0.455 61.754 61.300 -0.001 0.000 1.129 93 I CB 0.013 37.964 38.000 -0.082 0.000 1.008 93 I HN 0.133 nan 8.210 nan 0.000 0.413 94 G N 1.833 110.621 108.800 -0.020 0.000 2.160 94 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.244 94 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.244 94 G C 0.313 175.189 174.900 -0.039 0.000 1.022 94 G CA 0.040 45.129 45.100 -0.017 0.000 0.741 94 G HN 0.936 nan 8.290 nan 0.000 0.508 95 A N 0.009 122.799 122.820 -0.050 0.000 2.388 95 A HA 0.856 5.175 4.320 -0.002 0.000 0.257 95 A C 0.801 178.368 177.584 -0.028 0.000 1.095 95 A CA 1.038 53.044 52.037 -0.052 0.000 0.791 95 A CB 0.594 19.559 19.000 -0.058 0.000 1.029 95 A HN 1.837 nan 8.150 nan 0.000 0.489 96 T N -0.171 114.369 114.554 -0.023 0.000 2.901 96 T HA 0.663 5.012 4.350 -0.002 0.000 0.293 96 T C -0.506 174.196 174.700 0.003 0.000 1.084 96 T CA -0.740 61.355 62.100 -0.009 0.000 1.008 96 T CB 0.933 69.794 68.868 -0.012 0.000 1.170 96 T HN 0.459 nan 8.240 nan 0.000 0.509 97 L N 1.715 122.953 121.223 0.025 0.000 2.307 97 L HA 0.578 4.917 4.340 -0.002 0.000 0.282 97 L C -0.689 176.234 176.870 0.088 0.000 1.051 97 L CA -0.822 54.058 54.840 0.067 0.000 0.804 97 L CB 1.229 43.350 42.059 0.104 0.000 1.197 97 L HN 0.775 nan 8.230 nan 0.000 0.431 98 N N 3.455 122.228 118.700 0.122 0.000 2.310 98 N HA 0.714 5.453 4.740 -0.002 0.000 0.292 98 N C -1.216 174.424 175.510 0.217 0.000 1.049 98 N CA -0.451 52.643 53.050 0.074 0.000 0.849 98 N CB 1.985 40.480 38.487 0.014 0.000 1.532 98 N HN 0.377 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.049 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574