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 3c63_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMKAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMHD FDHGFDILVG QIHAALHLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 D N 0.034 120.437 120.400 0.004 0.000 2.419 2 D HA 0.171 4.823 4.640 0.020 0.000 0.236 2 D C 1.407 177.720 176.300 0.023 0.000 1.165 2 D CA 0.217 54.224 54.000 0.012 0.000 0.882 2 D CB 0.475 41.284 40.800 0.015 0.000 1.201 2 D HN 0.474 nan 8.370 nan 0.000 0.443 3 L N 2.347 123.593 121.223 0.039 0.000 2.012 3 L HA -0.218 4.134 4.340 0.020 0.000 0.210 3 L C 1.887 178.808 176.870 0.084 0.000 1.073 3 L CA 1.682 56.567 54.840 0.074 0.000 0.748 3 L CB -0.302 41.826 42.059 0.115 0.000 0.891 3 L HN 0.645 nan 8.230 nan 0.000 0.431 4 E N -0.381 119.859 120.200 0.067 0.000 2.118 4 E HA -0.245 4.117 4.350 0.020 0.000 0.195 4 E C 1.731 178.360 176.600 0.048 0.000 0.992 4 E CA 1.432 57.866 56.400 0.058 0.000 0.804 4 E CB -0.049 29.674 29.700 0.038 0.000 0.741 4 E HN 0.552 nan 8.360 nan 0.000 0.458 5 D N 0.466 120.888 120.400 0.036 0.000 2.117 5 D HA -0.104 4.548 4.640 0.020 0.000 0.198 5 D C 1.632 177.952 176.300 0.033 0.000 0.982 5 D CA 0.701 54.718 54.000 0.028 0.000 0.828 5 D CB -0.298 40.513 40.800 0.017 0.000 0.967 5 D HN 0.119 nan 8.370 nan 0.000 0.464 6 N N 0.383 119.105 118.700 0.036 0.000 2.223 6 N HA -0.085 4.667 4.740 0.020 0.000 0.185 6 N C 1.816 177.368 175.510 0.069 0.000 1.016 6 N CA 0.629 53.701 53.050 0.037 0.000 0.863 6 N CB -0.107 38.389 38.487 0.015 0.000 0.983 6 N HN 0.197 nan 8.380 nan 0.000 0.429 7 M N 1.230 120.887 119.600 0.094 0.000 2.175 7 M HA -0.047 4.445 4.480 0.020 0.000 0.264 7 M C 1.755 178.107 176.300 0.085 0.000 1.063 7 M CA 1.084 56.457 55.300 0.122 0.000 1.119 7 M CB -0.810 31.875 32.600 0.141 0.000 1.377 7 M HN 0.177 nan 8.290 nan 0.000 0.415 8 E N -0.466 119.770 120.200 0.060 0.000 2.110 8 E HA -0.134 4.228 4.350 0.020 0.000 0.193 8 E C 1.931 178.555 176.600 0.040 0.000 0.988 8 E CA 1.622 58.049 56.400 0.044 0.000 0.804 8 E CB -0.249 29.470 29.700 0.031 0.000 0.745 8 E HN 0.475 nan 8.360 nan 0.000 0.458 9 T N 1.960 116.537 114.554 0.038 0.000 2.746 9 T HA -0.114 4.248 4.350 0.020 0.000 0.267 9 T C 2.042 176.763 174.700 0.036 0.000 1.039 9 T CA 0.780 62.899 62.100 0.031 0.000 1.142 9 T CB -0.179 68.703 68.868 0.025 0.000 0.866 9 T HN 0.079 nan 8.240 nan 0.000 0.444 10 L N 0.904 122.158 121.223 0.052 0.000 2.017 10 L HA -0.119 4.233 4.340 0.020 0.000 0.208 10 L C 2.633 179.531 176.870 0.048 0.000 1.073 10 L CA 1.298 56.171 54.840 0.055 0.000 0.745 10 L CB -0.549 41.559 42.059 0.082 0.000 0.894 10 L HN 0.253 nan 8.230 nan 0.000 0.432 11 N N -0.066 118.667 118.700 0.055 0.000 2.084 11 N HA -0.204 4.548 4.740 0.020 0.000 0.190 11 N C 1.507 177.037 175.510 0.033 0.000 1.030 11 N CA 1.445 54.524 53.050 0.049 0.000 0.849 11 N CB 0.010 38.530 38.487 0.054 0.000 1.012 11 N HN 0.192 nan 8.380 nan 0.000 0.423 12 D N -0.333 120.084 120.400 0.029 0.000 2.144 12 D HA -0.092 4.560 4.640 0.020 0.000 0.199 12 D C 1.247 177.557 176.300 0.017 0.000 0.984 12 D CA 0.970 54.982 54.000 0.021 0.000 0.834 12 D CB -0.504 40.307 40.800 0.018 0.000 0.955 12 D HN 0.402 nan 8.370 nan 0.000 0.465 13 N N -0.076 118.635 118.700 0.018 0.000 2.396 13 N HA -0.062 4.690 4.740 0.020 0.000 0.180 13 N C 1.499 177.016 175.510 0.012 0.000 1.028 13 N CA 0.047 53.105 53.050 0.013 0.000 0.893 13 N CB 0.043 38.537 38.487 0.013 0.000 0.967 13 N HN -0.012 nan 8.380 nan 0.000 0.440 14 L N 1.345 122.578 121.223 0.015 0.000 2.083 14 L HA -0.083 4.269 4.340 0.020 0.000 0.209 14 L C 1.740 178.616 176.870 0.010 0.000 1.083 14 L CA 1.661 56.509 54.840 0.012 0.000 0.752 14 L CB -0.443 41.626 42.059 0.015 0.000 0.899 14 L HN 0.090 nan 8.230 nan 0.000 0.433 15 K N -1.481 118.926 120.400 0.012 0.000 2.057 15 K HA -0.094 4.238 4.320 0.020 0.000 0.206 15 K C 1.968 178.572 176.600 0.007 0.000 1.050 15 K CA 1.204 57.496 56.287 0.009 0.000 0.935 15 K CB -0.226 32.280 32.500 0.011 0.000 0.715 15 K HN 0.143 nan 8.250 nan 0.000 0.439 16 V N 1.842 121.760 119.914 0.007 0.000 2.343 16 V HA -0.243 3.889 4.120 0.020 0.000 0.247 16 V C 2.152 178.247 176.094 0.002 0.000 1.051 16 V CA 1.628 63.931 62.300 0.004 0.000 1.036 16 V CB -0.419 31.406 31.823 0.004 0.000 0.654 16 V HN 0.276 nan 8.190 nan 0.000 0.451 17 I N -0.020 120.552 120.570 0.002 0.000 2.226 17 I HA -0.249 3.933 4.170 0.020 0.000 0.245 17 I C 2.600 178.718 176.117 0.001 0.000 1.100 17 I CA 1.876 63.176 61.300 0.000 0.000 1.374 17 I CB -0.343 37.657 38.000 0.000 0.000 1.057 17 I HN 0.416 nan 8.210 nan 0.000 0.413 18 E N 1.686 121.887 120.200 0.002 0.000 2.077 18 E HA -0.236 4.126 4.350 0.020 0.000 0.193 18 E C 1.845 178.446 176.600 0.002 0.000 0.989 18 E CA 1.291 57.692 56.400 0.002 0.000 0.800 18 E CB 0.135 29.837 29.700 0.003 0.000 0.746 18 E HN 0.439 nan 8.360 nan 0.000 0.452 19 K N 0.343 120.744 120.400 0.002 0.000 2.459 19 K HA 0.188 4.520 4.320 0.020 0.000 0.193 19 K C 0.462 177.062 176.600 0.000 0.000 1.030 19 K CA 0.181 56.468 56.287 0.001 0.000 1.026 19 K CB 0.444 32.946 32.500 0.002 0.000 0.809 19 K HN 0.061 nan 8.250 nan 0.000 0.504 20 A N 1.798 124.618 122.820 -0.000 0.000 2.531 20 A HA -0.068 4.264 4.320 0.020 0.000 0.236 20 A C 0.290 177.873 177.584 -0.001 0.000 1.062 20 A CA 0.149 52.186 52.037 -0.001 0.000 0.760 20 A CB 0.195 19.194 19.000 -0.002 0.000 0.995 20 A HN 0.129 nan 8.150 nan 0.000 0.501 21 D N -0.141 120.258 120.400 -0.002 0.000 2.380 21 D HA 0.069 4.722 4.640 0.020 0.000 0.212 21 D C 0.167 176.466 176.300 -0.003 0.000 1.021 21 D CA 1.110 55.109 54.000 -0.002 0.000 0.884 21 D CB 0.116 40.915 40.800 -0.002 0.000 1.001 21 D HN 0.810 nan 8.370 nan 0.000 0.506 22 N N -1.337 117.361 118.700 -0.003 0.000 2.774 22 N HA 0.444 5.196 4.740 0.020 0.000 0.264 22 N C 0.436 175.942 175.510 -0.006 0.000 1.415 22 N CA -0.438 52.609 53.050 -0.004 0.000 0.815 22 N CB 1.104 39.589 38.487 -0.004 0.000 1.514 22 N HN -0.216 nan 8.380 nan 0.000 0.523 23 A N 0.102 122.918 122.820 -0.007 0.000 1.902 23 A HA 0.048 4.380 4.320 0.020 0.000 0.217 23 A C 2.119 179.696 177.584 -0.012 0.000 1.181 23 A CA 2.198 54.229 52.037 -0.009 0.000 0.623 23 A CB -1.614 17.380 19.000 -0.009 0.000 0.818 23 A HN 0.894 nan 8.150 nan 0.000 0.443 24 A N -0.644 122.170 122.820 -0.011 0.000 1.908 24 A HA -0.264 4.068 4.320 0.020 0.000 0.218 24 A C 2.128 179.705 177.584 -0.011 0.000 1.181 24 A CA 1.826 53.856 52.037 -0.012 0.000 0.627 24 A CB -0.641 18.354 19.000 -0.010 0.000 0.818 24 A HN 0.667 nan 8.150 nan 0.000 0.445 25 Q N -0.678 119.117 119.800 -0.009 0.000 2.084 25 Q HA -0.113 4.240 4.340 0.020 0.000 0.202 25 Q C 2.144 178.139 176.000 -0.008 0.000 0.978 25 Q CA 1.647 57.446 55.803 -0.007 0.000 0.844 25 Q CB -0.327 28.408 28.738 -0.005 0.000 0.898 25 Q HN 0.512 nan 8.270 nan 0.000 0.426 26 V N 1.201 121.109 119.914 -0.010 0.000 2.358 26 V HA -0.255 3.877 4.120 0.020 0.000 0.246 26 V C 1.966 178.051 176.094 -0.016 0.000 1.047 26 V CA 1.757 64.050 62.300 -0.011 0.000 1.035 26 V CB -0.403 31.413 31.823 -0.010 0.000 0.658 26 V HN 0.298 nan 8.190 nan 0.000 0.452 27 K N 0.177 120.564 120.400 -0.021 0.000 2.002 27 K HA -0.253 4.079 4.320 0.020 0.000 0.209 27 K C 1.993 178.579 176.600 -0.024 0.000 1.048 27 K CA 2.068 58.338 56.287 -0.029 0.000 0.930 27 K CB -0.398 32.082 32.500 -0.033 0.000 0.714 27 K HN 0.466 nan 8.250 nan 0.000 0.438 28 D N 0.449 120.839 120.400 -0.018 0.000 2.123 28 D HA -0.166 4.486 4.640 0.020 0.000 0.196 28 D C 1.788 178.082 176.300 -0.010 0.000 0.992 28 D CA 1.504 55.496 54.000 -0.014 0.000 0.833 28 D CB 0.010 40.804 40.800 -0.010 0.000 0.954 28 D HN 0.240 nan 8.370 nan 0.000 0.455 29 A N -0.096 122.719 122.820 -0.008 0.000 1.898 29 A HA -0.078 4.254 4.320 0.020 0.000 0.216 29 A C 2.379 179.961 177.584 -0.004 0.000 1.181 29 A CA 1.013 53.047 52.037 -0.004 0.000 0.620 29 A CB -0.806 18.193 19.000 -0.002 0.000 0.819 29 A HN 0.362 nan 8.150 nan 0.000 0.442 30 L N -0.686 120.532 121.223 -0.009 0.000 2.083 30 L HA -0.156 4.196 4.340 0.020 0.000 0.209 30 L C 2.740 179.605 176.870 -0.008 0.000 1.083 30 L CA 1.706 56.540 54.840 -0.009 0.000 0.752 30 L CB -0.826 41.221 42.059 -0.021 0.000 0.899 30 L HN 0.341 nan 8.230 nan 0.000 0.433 31 T N -0.607 113.938 114.554 -0.014 0.000 2.788 31 T HA -0.182 4.180 4.350 0.020 0.000 0.268 31 T C 1.906 176.603 174.700 -0.005 0.000 1.044 31 T CA 1.200 63.292 62.100 -0.012 0.000 1.139 31 T CB -0.060 68.797 68.868 -0.017 0.000 0.867 31 T HN 0.285 nan 8.240 nan 0.000 0.454 32 K N 0.559 120.957 120.400 -0.003 0.000 2.103 32 K HA 0.128 4.460 4.320 0.020 0.000 0.204 32 K C 2.320 178.923 176.600 0.005 0.000 1.052 32 K CA 0.997 57.285 56.287 0.000 0.000 0.945 32 K CB -0.168 32.333 32.500 0.002 0.000 0.722 32 K HN 0.335 nan 8.250 nan 0.000 0.443 33 M N 0.669 120.274 119.600 0.009 0.000 2.229 33 M HA -0.153 4.339 4.480 0.020 0.000 0.264 33 M C 2.267 178.579 176.300 0.020 0.000 1.063 33 M CA 1.393 56.704 55.300 0.019 0.000 1.114 33 M CB -0.126 32.485 32.600 0.020 0.000 1.387 33 M HN 0.037 nan 8.290 nan 0.000 0.420 34 K N 0.870 121.278 120.400 0.014 0.000 2.026 34 K HA -0.145 4.187 4.320 0.020 0.000 0.208 34 K C 1.995 178.596 176.600 0.002 0.000 1.048 34 K CA 1.563 57.859 56.287 0.015 0.000 0.929 34 K CB -0.126 32.383 32.500 0.015 0.000 0.713 34 K HN 0.253 nan 8.250 nan 0.000 0.439 35 A N 1.085 123.903 122.820 -0.004 0.000 1.908 35 A HA -0.165 4.167 4.320 0.020 0.000 0.218 35 A C 2.347 179.916 177.584 -0.025 0.000 1.181 35 A CA 2.119 54.147 52.037 -0.015 0.000 0.627 35 A CB -0.939 18.054 19.000 -0.011 0.000 0.818 35 A HN 0.520 nan 8.150 nan 0.000 0.445 36 A N -0.383 122.430 122.820 -0.012 0.000 1.902 36 A HA 0.190 4.522 4.320 0.020 0.000 0.217 36 A C 2.496 180.057 177.584 -0.039 0.000 1.181 36 A CA 2.055 54.084 52.037 -0.014 0.000 0.623 36 A CB -0.950 18.059 19.000 0.015 0.000 0.818 36 A HN 1.054 nan 8.150 nan 0.000 0.443 37 A N -0.237 122.576 122.820 -0.013 0.000 1.898 37 A HA 0.009 4.341 4.320 0.020 0.000 0.216 37 A C 2.139 179.605 177.584 -0.197 0.000 1.181 37 A CA 1.401 53.428 52.037 -0.016 0.000 0.620 37 A CB -0.568 18.496 19.000 0.107 0.000 0.819 37 A HN 0.458 nan 8.150 nan 0.000 0.442 38 L N -0.801 120.351 121.223 -0.119 0.000 2.141 38 L HA -0.165 4.187 4.340 0.020 0.000 0.209 38 L C 2.290 179.052 176.870 -0.181 0.000 1.094 38 L CA 1.716 56.473 54.840 -0.139 0.000 0.763 38 L CB -0.519 41.498 42.059 -0.070 0.000 0.908 38 L HN 0.441 nan 8.230 nan 0.000 0.437 39 D N 0.059 120.368 120.400 -0.152 0.000 2.149 39 D HA -0.118 4.534 4.640 0.020 0.000 0.201 39 D C 2.168 178.348 176.300 -0.201 0.000 0.972 39 D CA 1.122 55.041 54.000 -0.135 0.000 0.835 39 D CB 0.204 40.955 40.800 -0.082 0.000 0.966 39 D HN 0.208 nan 8.370 nan 0.000 0.476 40 A N 0.040 122.679 122.820 -0.302 0.000 2.015 40 A HA -0.163 4.169 4.320 0.020 0.000 0.219 40 A C 2.088 179.245 177.584 -0.712 0.000 1.163 40 A CA 1.260 53.053 52.037 -0.406 0.000 0.646 40 A CB -0.692 18.078 19.000 -0.383 0.000 0.806 40 A HN 0.350 nan 8.150 nan 0.000 0.448 41 Q N 0.343 119.605 119.800 -0.896 0.000 2.291 41 Q HA -0.184 4.168 4.340 0.020 0.000 0.206 41 Q C 1.643 177.497 176.000 -0.244 0.000 0.976 41 Q CA 1.688 57.035 55.803 -0.761 0.000 0.875 41 Q CB -0.104 28.351 28.738 -0.472 0.000 0.927 41 Q HN 0.833 nan 8.270 nan 0.000 0.450 42 K N -1.438 118.862 120.400 -0.167 0.000 2.404 42 K HA 0.321 4.653 4.320 0.020 0.000 0.194 42 K C 0.195 176.792 176.600 -0.006 0.000 1.023 42 K CA 0.217 56.471 56.287 -0.056 0.000 1.094 42 K CB 0.521 32.987 32.500 -0.057 0.000 0.841 42 K HN 0.013 nan 8.250 nan 0.000 0.523 43 A N 1.205 124.035 122.820 0.017 0.000 2.271 43 A HA 0.385 4.717 4.320 0.020 0.000 0.288 43 A C -0.484 177.152 177.584 0.086 0.000 1.094 43 A CA -0.396 51.674 52.037 0.055 0.000 0.828 43 A CB 0.661 19.701 19.000 0.067 0.000 1.091 43 A HN 0.222 nan 8.150 nan 0.000 0.493 44 T N 3.431 117.987 114.554 0.004 0.000 2.772 44 T HA 0.534 4.896 4.350 0.020 0.000 0.288 44 T C -2.536 172.084 174.700 -0.133 0.000 0.994 44 T CA -0.744 61.300 62.100 -0.093 0.000 0.951 44 T CB 1.062 69.886 68.868 -0.073 0.000 0.933 44 T HN 0.595 nan 8.240 nan 0.000 0.447 45 P HA 0.259 nan 4.420 nan 0.000 0.275 45 P C -2.290 174.919 177.300 -0.152 0.000 1.228 45 P CA -1.570 61.399 63.100 -0.218 0.000 0.786 45 P CB 1.064 32.498 31.700 -0.443 0.000 0.927 46 P HA -0.177 nan 4.420 nan 0.000 0.216 46 P C 1.296 178.570 177.300 -0.043 0.000 1.154 46 P CA 2.034 65.109 63.100 -0.041 0.000 0.865 46 P CB -0.084 31.609 31.700 -0.012 0.000 0.789 47 K N -1.048 119.333 120.400 -0.033 0.000 2.442 47 K HA -0.018 4.314 4.320 0.020 0.000 0.198 47 K C 1.163 177.746 176.600 -0.029 0.000 1.044 47 K CA 0.774 57.059 56.287 -0.003 0.000 0.948 47 K CB -0.255 32.281 32.500 0.060 0.000 0.762 47 K HN 0.262 nan 8.250 nan 0.000 0.472 48 L N -0.413 120.744 121.223 -0.110 0.000 3.014 48 L HA 0.145 4.497 4.340 0.020 0.000 0.263 48 L C 1.529 178.332 176.870 -0.110 0.000 1.207 48 L CA -0.110 54.651 54.840 -0.132 0.000 1.017 48 L CB 0.320 42.212 42.059 -0.279 0.000 1.360 48 L HN 0.085 nan 8.230 nan 0.000 0.560 49 E N 1.445 121.596 120.200 -0.081 0.000 2.153 49 E HA -0.236 4.126 4.350 0.020 0.000 0.194 49 E C 1.264 177.840 176.600 -0.040 0.000 0.988 49 E CA 1.632 57.997 56.400 -0.059 0.000 0.811 49 E CB 0.298 29.973 29.700 -0.042 0.000 0.746 49 E HN 0.552 nan 8.360 nan 0.000 0.466 50 D N -0.208 120.174 120.400 -0.031 0.000 2.340 50 D HA -0.046 4.606 4.640 0.020 0.000 0.220 50 D C -0.005 176.285 176.300 -0.017 0.000 1.039 50 D CA 0.209 54.198 54.000 -0.018 0.000 0.866 50 D CB 0.149 40.944 40.800 -0.010 0.000 0.913 50 D HN -0.083 nan 8.370 nan 0.000 0.523 51 K N 0.717 121.100 120.400 -0.027 0.000 2.098 51 K HA 0.280 4.612 4.320 0.020 0.000 0.258 51 K C 0.023 176.612 176.600 -0.019 0.000 0.973 51 K CA -0.657 55.618 56.287 -0.020 0.000 0.898 51 K CB 1.924 34.406 32.500 -0.030 0.000 1.057 51 K HN -0.018 nan 8.250 nan 0.000 0.447 52 S N 1.584 117.281 115.700 -0.006 0.000 2.576 52 S HA 0.139 4.621 4.470 0.020 0.000 0.276 52 S C -1.620 172.981 174.600 0.002 0.000 1.339 52 S CA -1.054 57.145 58.200 -0.001 0.000 1.039 52 S CB 0.509 63.712 63.200 0.006 0.000 0.902 52 S HN 0.229 nan 8.310 nan 0.000 0.516 53 P HA -0.047 nan 4.420 nan 0.000 0.219 53 P C -0.269 177.053 177.300 0.035 0.000 1.146 53 P CA 1.028 64.137 63.100 0.014 0.000 0.808 53 P CB 0.040 31.748 31.700 0.013 0.000 0.779 54 D N -0.004 120.416 120.400 0.033 0.000 2.456 54 D HA 0.272 4.924 4.640 0.020 0.000 0.219 54 D C -0.619 175.705 176.300 0.039 0.000 1.126 54 D CA -0.338 53.690 54.000 0.046 0.000 0.890 54 D CB -0.169 40.651 40.800 0.034 0.000 1.025 54 D HN -0.012 nan 8.370 nan 0.000 0.511 55 S N 2.178 117.911 115.700 0.055 0.000 2.565 55 S HA 0.505 4.987 4.470 0.020 0.000 0.269 55 S C -2.374 172.268 174.600 0.070 0.000 1.153 55 S CA -1.140 57.087 58.200 0.044 0.000 0.835 55 S CB 1.850 65.068 63.200 0.030 0.000 1.122 55 S HN 0.017 nan 8.310 nan 0.000 0.462 56 P HA -0.005 nan 4.420 nan 0.000 0.217 56 P C 0.922 178.304 177.300 0.136 0.000 1.150 56 P CA 1.227 64.370 63.100 0.072 0.000 0.832 56 P CB 0.073 31.802 31.700 0.047 0.000 0.787 57 E N -1.211 119.057 120.200 0.114 0.000 2.031 57 E HA -0.131 4.231 4.350 0.020 0.000 0.193 57 E C 1.977 178.597 176.600 0.032 0.000 0.994 57 E CA 1.288 57.758 56.400 0.117 0.000 0.800 57 E CB -0.753 28.996 29.700 0.081 0.000 0.752 57 E HN 0.112 nan 8.360 nan 0.000 0.447 58 M N 0.006 119.624 119.600 0.029 0.000 2.229 58 M HA -0.119 4.373 4.480 0.020 0.000 0.264 58 M C 2.200 178.599 176.300 0.166 0.000 1.063 58 M CA 1.393 56.724 55.300 0.052 0.000 1.114 58 M CB -0.862 31.757 32.600 0.032 0.000 1.387 58 M HN 0.278 nan 8.290 nan 0.000 0.420 59 H N -0.180 118.940 119.070 0.083 0.000 2.357 59 H HA -0.156 4.412 4.556 0.021 0.000 0.301 59 H C 1.464 176.876 175.328 0.140 0.000 1.082 59 H CA 2.068 58.172 56.048 0.093 0.000 1.342 59 H CB 0.008 29.801 29.762 0.053 0.000 1.389 59 H HN 0.345 nan 8.280 nan 0.000 0.511 60 D N -0.265 120.322 120.400 0.312 0.000 2.117 60 D HA -0.180 4.473 4.640 0.020 0.000 0.197 60 D C 2.233 178.702 176.300 0.282 0.000 0.987 60 D CA 0.830 55.028 54.000 0.331 0.000 0.829 60 D CB -0.522 40.500 40.800 0.370 0.000 0.961 60 D HN 0.251 nan 8.370 nan 0.000 0.460 61 F N 1.073 121.012 119.950 -0.019 0.000 2.095 61 F HA -0.141 4.402 4.527 0.026 0.000 0.298 61 F C 1.968 177.802 175.800 0.056 0.000 1.104 61 F CA 2.061 59.985 58.000 -0.125 0.000 1.232 61 F CB -0.737 38.066 39.000 -0.328 0.000 0.987 61 F HN -0.035 nan 8.300 nan 0.000 0.475 62 D N -1.188 119.294 120.400 0.136 0.000 2.123 62 D HA -0.299 4.353 4.640 0.020 0.000 0.196 62 D C 2.220 178.545 176.300 0.041 0.000 0.992 62 D CA 1.795 55.843 54.000 0.080 0.000 0.833 62 D CB -0.378 40.434 40.800 0.019 0.000 0.954 62 D HN 0.467 nan 8.370 nan 0.000 0.455 63 H N -0.648 118.372 119.070 -0.082 0.000 2.387 63 H HA -0.002 4.569 4.556 0.024 0.000 0.299 63 H C 2.034 177.316 175.328 -0.077 0.000 1.099 63 H CA 2.235 58.244 56.048 -0.066 0.000 1.315 63 H CB -0.697 29.061 29.762 -0.007 0.000 1.380 63 H HN 0.201 nan 8.280 nan 0.000 0.513 64 G N -0.814 107.861 108.800 -0.209 0.000 2.440 64 G HA2 -0.262 3.710 3.960 0.020 0.000 0.218 64 G HA3 -0.262 3.710 3.960 0.020 0.000 0.218 64 G C 1.508 176.132 174.900 -0.460 0.000 1.154 64 G CA 0.814 45.678 45.100 -0.395 0.000 0.767 64 G HN 0.453 nan 8.290 nan 0.000 0.552 65 F N 1.106 120.887 119.950 -0.281 0.000 2.186 65 F HA 0.008 4.544 4.527 0.016 0.000 0.299 65 F C 2.464 178.166 175.800 -0.163 0.000 1.090 65 F CA 1.125 58.988 58.000 -0.229 0.000 1.307 65 F CB 0.033 38.887 39.000 -0.244 0.000 1.019 65 F HN 0.044 nan 8.300 nan 0.000 0.489 66 D N 0.466 120.866 120.400 0.001 0.000 2.117 66 D HA -0.163 4.489 4.640 0.020 0.000 0.197 66 D C 2.389 178.645 176.300 -0.072 0.000 0.987 66 D CA 1.205 55.196 54.000 -0.014 0.000 0.829 66 D CB -0.360 40.453 40.800 0.023 0.000 0.961 66 D HN 0.239 nan 8.370 nan 0.000 0.460 67 I N 0.260 120.717 120.570 -0.189 0.000 2.179 67 I HA -0.252 3.930 4.170 0.020 0.000 0.242 67 I C 2.347 178.400 176.117 -0.107 0.000 1.088 67 I CA 0.540 61.730 61.300 -0.183 0.000 1.357 67 I CB -0.148 37.679 38.000 -0.287 0.000 1.051 67 I HN 0.032 nan 8.210 nan 0.000 0.409 68 L N 0.511 121.664 121.223 -0.117 0.000 2.012 68 L HA -0.171 4.181 4.340 0.020 0.000 0.210 68 L C 2.380 179.248 176.870 -0.003 0.000 1.073 68 L CA 1.804 56.604 54.840 -0.066 0.000 0.748 68 L CB -0.497 41.519 42.059 -0.072 0.000 0.891 68 L HN -0.024 nan 8.230 nan 0.000 0.431 69 V N 0.087 120.013 119.914 0.020 0.000 2.407 69 V HA -0.203 3.929 4.120 0.020 0.000 0.248 69 V C 2.598 178.725 176.094 0.054 0.000 1.055 69 V CA 1.727 64.052 62.300 0.042 0.000 1.049 69 V CB -1.527 30.318 31.823 0.037 0.000 0.662 69 V HN 0.651 nan 8.190 nan 0.000 0.455 70 G N -1.179 107.638 108.800 0.029 0.000 2.422 70 G HA2 -0.251 3.721 3.960 0.020 0.000 0.218 70 G HA3 -0.251 3.721 3.960 0.020 0.000 0.218 70 G C 1.497 176.450 174.900 0.089 0.000 1.146 70 G CA 0.673 45.803 45.100 0.050 0.000 0.769 70 G HN 0.548 nan 8.290 nan 0.000 0.547 71 Q N -0.347 119.479 119.800 0.044 0.000 2.123 71 Q HA 0.092 4.444 4.340 0.020 0.000 0.199 71 Q C 2.562 178.593 176.000 0.051 0.000 0.966 71 Q CA 0.695 56.521 55.803 0.038 0.000 0.845 71 Q CB -0.123 28.615 28.738 0.001 0.000 0.907 71 Q HN 0.509 nan 8.270 nan 0.000 0.439 72 I N -0.113 120.488 120.570 0.052 0.000 2.226 72 I HA -0.294 3.889 4.170 0.020 0.000 0.245 72 I C 2.332 178.481 176.117 0.054 0.000 1.100 72 I CA 1.330 62.656 61.300 0.042 0.000 1.374 72 I CB -0.252 37.771 38.000 0.039 0.000 1.057 72 I HN 0.271 nan 8.210 nan 0.000 0.413 73 H N 1.070 120.145 119.070 0.010 0.000 2.321 73 H HA -0.155 4.424 4.556 0.039 0.000 0.300 73 H C 2.201 177.574 175.328 0.074 0.000 1.087 73 H CA 1.940 57.998 56.048 0.016 0.000 1.319 73 H CB 0.025 29.809 29.762 0.037 0.000 1.379 73 H HN 0.295 nan 8.280 nan 0.000 0.501 74 A N 0.684 123.605 122.820 0.169 0.000 1.902 74 A HA -0.052 4.280 4.320 0.020 0.000 0.217 74 A C 2.587 180.210 177.584 0.065 0.000 1.181 74 A CA 1.586 53.712 52.037 0.149 0.000 0.623 74 A CB -1.292 17.779 19.000 0.118 0.000 0.818 74 A HN 0.616 nan 8.150 nan 0.000 0.443 75 A N -0.373 122.463 122.820 0.027 0.000 1.933 75 A HA -0.039 4.293 4.320 0.020 0.000 0.218 75 A C 2.151 179.717 177.584 -0.030 0.000 1.175 75 A CA 1.439 53.478 52.037 0.003 0.000 0.628 75 A CB -0.561 18.439 19.000 -0.000 0.000 0.814 75 A HN 0.473 nan 8.150 nan 0.000 0.444 76 L N -1.425 119.744 121.223 -0.091 0.000 2.083 76 L HA -0.187 4.165 4.340 0.020 0.000 0.209 76 L C 2.660 179.419 176.870 -0.185 0.000 1.083 76 L CA 1.153 55.896 54.840 -0.161 0.000 0.752 76 L CB -0.583 41.324 42.059 -0.254 0.000 0.899 76 L HN 0.486 nan 8.230 nan 0.000 0.433 77 H N -0.053 118.915 119.070 -0.169 0.000 2.321 77 H HA -0.142 4.399 4.556 -0.026 0.000 0.300 77 H C 2.350 177.636 175.328 -0.070 0.000 1.087 77 H CA 1.610 57.582 56.048 -0.127 0.000 1.319 77 H CB -0.115 29.578 29.762 -0.116 0.000 1.379 77 H HN 0.311 nan 8.280 nan 0.000 0.501 78 L N -0.068 121.197 121.223 0.071 0.000 2.017 78 L HA -0.157 4.195 4.340 0.020 0.000 0.208 78 L C 2.937 179.812 176.870 0.008 0.000 1.073 78 L CA 1.083 55.942 54.840 0.033 0.000 0.745 78 L CB -0.567 41.505 42.059 0.020 0.000 0.894 78 L HN 0.196 nan 8.230 nan 0.000 0.432 79 A N 0.191 123.005 122.820 -0.010 0.000 1.930 79 A HA -0.208 4.124 4.320 0.020 0.000 0.217 79 A C 1.981 179.551 177.584 -0.023 0.000 1.175 79 A CA 1.925 53.950 52.037 -0.019 0.000 0.627 79 A CB -0.809 18.174 19.000 -0.029 0.000 0.815 79 A HN 0.522 nan 8.150 nan 0.000 0.443 80 N N -0.529 118.150 118.700 -0.035 0.000 2.453 80 N HA -0.093 4.660 4.740 0.020 0.000 0.183 80 N C 0.978 176.483 175.510 -0.008 0.000 1.041 80 N CA 0.818 53.847 53.050 -0.035 0.000 0.900 80 N CB -0.037 38.408 38.487 -0.070 0.000 0.961 80 N HN 0.601 nan 8.380 nan 0.000 0.443 81 E N -0.346 119.858 120.200 0.007 0.000 2.465 81 E HA 0.103 4.465 4.350 0.020 0.000 0.191 81 E C 0.778 177.381 176.600 0.005 0.000 1.053 81 E CA -0.150 56.258 56.400 0.013 0.000 0.869 81 E CB 0.472 30.187 29.700 0.024 0.000 0.977 81 E HN 0.360 nan 8.360 nan 0.000 0.483 82 G N 2.436 111.236 108.800 -0.001 0.000 2.155 82 G HA2 -0.343 3.629 3.960 0.020 0.000 0.257 82 G HA3 -0.343 3.629 3.960 0.020 0.000 0.257 82 G C 0.195 175.094 174.900 -0.001 0.000 0.983 82 G CA 0.183 45.281 45.100 -0.002 0.000 0.676 82 G HN 0.212 nan 8.290 nan 0.000 0.528 83 K N 0.993 121.393 120.400 0.001 0.000 2.307 83 K HA 0.448 4.780 4.320 0.020 0.000 0.240 83 K C 1.802 178.402 176.600 -0.001 0.000 1.214 83 K CA -0.210 56.078 56.287 0.001 0.000 1.149 83 K CB 0.831 33.333 32.500 0.004 0.000 1.668 83 K HN 0.154 nan 8.250 nan 0.000 0.314 84 V N 1.493 121.406 119.914 -0.002 0.000 2.252 84 V HA -0.349 3.783 4.120 0.020 0.000 0.249 84 V C 2.115 178.208 176.094 -0.002 0.000 1.056 84 V CA 1.746 64.044 62.300 -0.003 0.000 1.022 84 V CB -0.343 31.478 31.823 -0.003 0.000 0.641 84 V HN 0.606 nan 8.190 nan 0.000 0.445 85 K N -0.421 119.978 120.400 -0.001 0.000 2.097 85 K HA -0.195 4.137 4.320 0.020 0.000 0.206 85 K C 2.219 178.819 176.600 -0.001 0.000 1.049 85 K CA 1.671 57.957 56.287 -0.001 0.000 0.933 85 K CB -0.199 32.300 32.500 -0.001 0.000 0.717 85 K HN 0.582 nan 8.250 nan 0.000 0.442 86 E N 0.374 120.574 120.200 -0.000 0.000 2.072 86 E HA -0.164 4.198 4.350 0.020 0.000 0.191 86 E C 2.067 178.668 176.600 0.001 0.000 0.985 86 E CA 0.964 57.364 56.400 0.001 0.000 0.801 86 E CB -0.070 29.631 29.700 0.002 0.000 0.750 86 E HN 0.311 nan 8.360 nan 0.000 0.452 87 A N 1.230 124.050 122.820 0.000 0.000 1.902 87 A HA -0.258 4.074 4.320 0.020 0.000 0.217 87 A C 2.037 179.620 177.584 -0.002 0.000 1.181 87 A CA 1.416 53.452 52.037 -0.002 0.000 0.623 87 A CB -0.451 18.545 19.000 -0.006 0.000 0.818 87 A HN 0.188 nan 8.150 nan 0.000 0.443 88 Q N -0.818 118.980 119.800 -0.002 0.000 2.124 88 Q HA -0.094 4.258 4.340 0.020 0.000 0.202 88 Q C 2.388 178.387 176.000 -0.002 0.000 0.977 88 Q CA 1.297 57.099 55.803 -0.002 0.000 0.850 88 Q CB -0.344 28.393 28.738 -0.002 0.000 0.901 88 Q HN 0.702 nan 8.270 nan 0.000 0.429 89 A N 0.851 123.670 122.820 -0.001 0.000 1.930 89 A HA -0.049 4.283 4.320 0.020 0.000 0.217 89 A C 2.249 179.831 177.584 -0.002 0.000 1.175 89 A CA 1.380 53.416 52.037 -0.002 0.000 0.627 89 A CB -0.588 18.411 19.000 -0.001 0.000 0.815 89 A HN 0.384 nan 8.150 nan 0.000 0.443 90 A N -0.053 122.767 122.820 -0.001 0.000 1.898 90 A HA 0.199 4.531 4.320 0.020 0.000 0.216 90 A C 2.480 180.062 177.584 -0.003 0.000 1.181 90 A CA 1.918 53.955 52.037 -0.000 0.000 0.620 90 A CB -0.932 18.070 19.000 0.005 0.000 0.819 90 A HN 0.974 nan 8.150 nan 0.000 0.442 91 A N -0.649 122.169 122.820 -0.003 0.000 1.902 91 A HA -0.147 4.186 4.320 0.020 0.000 0.217 91 A C 2.014 179.594 177.584 -0.006 0.000 1.181 91 A CA 1.694 53.729 52.037 -0.004 0.000 0.623 91 A CB -0.459 18.540 19.000 -0.002 0.000 0.818 91 A HN 0.426 nan 8.150 nan 0.000 0.443 92 E N -0.466 119.731 120.200 -0.005 0.000 2.058 92 E HA -0.226 4.136 4.350 0.020 0.000 0.194 92 E C 2.215 178.809 176.600 -0.010 0.000 0.997 92 E CA 1.372 57.768 56.400 -0.006 0.000 0.801 92 E CB -0.305 29.392 29.700 -0.004 0.000 0.746 92 E HN 0.658 nan 8.360 nan 0.000 0.450 93 Q N 0.798 120.592 119.800 -0.011 0.000 2.124 93 Q HA -0.155 4.197 4.340 0.020 0.000 0.202 93 Q C 2.305 178.290 176.000 -0.024 0.000 0.977 93 Q CA 1.157 56.951 55.803 -0.015 0.000 0.850 93 Q CB -0.216 28.515 28.738 -0.011 0.000 0.901 93 Q HN 0.318 nan 8.270 nan 0.000 0.429 94 L N -1.034 120.174 121.223 -0.024 0.000 2.633 94 L HA 0.017 4.369 4.340 0.020 0.000 0.235 94 L C 1.698 178.536 176.870 -0.052 0.000 1.163 94 L CA 1.197 56.015 54.840 -0.038 0.000 0.859 94 L CB -0.454 41.587 42.059 -0.030 0.000 0.973 94 L HN -0.099 nan 8.230 nan 0.000 0.451 95 K N 0.543 120.919 120.400 -0.040 0.000 2.209 95 K HA -0.117 4.215 4.320 0.020 0.000 0.204 95 K C 2.059 178.619 176.600 -0.067 0.000 1.048 95 K CA 1.627 57.887 56.287 -0.045 0.000 0.940 95 K CB -0.434 32.052 32.500 -0.023 0.000 0.729 95 K HN 0.754 nan 8.250 nan 0.000 0.451 96 T N -1.710 112.808 114.554 -0.060 0.000 2.867 96 T HA -0.104 4.258 4.350 0.020 0.000 0.268 96 T C 1.966 176.605 174.700 -0.101 0.000 1.057 96 T CA 1.601 63.661 62.100 -0.067 0.000 1.136 96 T CB -0.418 68.420 68.868 -0.050 0.000 0.874 96 T HN 0.016 nan 8.240 nan 0.000 0.466 97 T N 1.361 115.844 114.554 -0.119 0.000 2.812 97 T HA -0.051 4.311 4.350 0.020 0.000 0.264 97 T C 2.367 176.922 174.700 -0.242 0.000 1.042 97 T CA 1.177 63.178 62.100 -0.165 0.000 1.140 97 T CB -0.830 67.941 68.868 -0.162 0.000 0.870 97 T HN 0.555 nan 8.240 nan 0.000 0.445 98 C N 2.033 121.183 119.300 -0.250 0.000 2.413 98 C HA -0.122 4.350 4.460 0.020 0.000 0.277 98 C C 2.642 177.281 174.990 -0.585 0.000 1.228 98 C CA 0.700 59.468 59.018 -0.417 0.000 1.731 98 C CB -1.572 26.016 27.740 -0.253 0.000 2.042 98 C HN 0.648 nan 8.230 nan 0.000 0.468 99 N N 1.280 119.811 118.700 -0.282 0.000 2.104 99 N HA -0.122 4.630 4.740 0.020 0.000 0.190 99 N C 1.914 177.349 175.510 -0.124 0.000 1.024 99 N CA 1.299 54.263 53.050 -0.143 0.000 0.853 99 N CB -0.271 38.185 38.487 -0.051 0.000 1.008 99 N HN 0.556 nan 8.380 nan 0.000 0.424 100 A N 0.580 123.317 122.820 -0.138 0.000 1.908 100 A HA -0.212 4.120 4.320 0.020 0.000 0.218 100 A C 2.530 180.047 177.584 -0.112 0.000 1.181 100 A CA 1.329 53.301 52.037 -0.108 0.000 0.627 100 A CB -1.190 17.748 19.000 -0.104 0.000 0.818 100 A HN 0.582 nan 8.150 nan 0.000 0.445 101 C N -0.797 118.409 119.300 -0.156 0.000 2.440 101 C HA -0.070 4.402 4.460 0.020 0.000 0.278 101 C C 2.521 177.565 174.990 0.091 0.000 1.295 101 C CA 1.273 60.262 59.018 -0.048 0.000 1.738 101 C CB -1.641 26.007 27.740 -0.152 0.000 1.987 101 C HN 0.740 nan 8.230 nan 0.000 0.492 102 H N -0.456 118.623 119.070 0.016 0.000 2.319 102 H HA -0.152 4.418 4.556 0.023 0.000 0.299 102 H C 2.401 177.727 175.328 -0.004 0.000 1.092 102 H CA 1.618 57.688 56.048 0.037 0.000 1.302 102 H CB -0.056 29.720 29.762 0.022 0.000 1.373 102 H HN 0.486 nan 8.280 nan 0.000 0.497 103 Q N 0.936 120.787 119.800 0.086 0.000 2.181 103 Q HA -0.135 4.217 4.340 0.020 0.000 0.205 103 Q C 1.839 177.792 176.000 -0.078 0.000 0.980 103 Q CA 1.351 57.155 55.803 0.002 0.000 0.862 103 Q CB -0.010 28.713 28.738 -0.025 0.000 0.905 103 Q HN 0.574 nan 8.270 nan 0.000 0.429 104 K N -1.177 119.111 120.400 -0.187 0.000 2.168 104 K HA 0.016 4.348 4.320 0.020 0.000 0.201 104 K C 1.295 177.612 176.600 -0.472 0.000 1.049 104 K CA 0.721 56.727 56.287 -0.469 0.000 0.974 104 K CB 0.303 32.260 32.500 -0.906 0.000 0.792 104 K HN 0.214 nan 8.250 nan 0.000 0.463 105 Y N 0.047 120.419 120.300 0.121 0.000 2.500 105 Y HA 0.236 4.797 4.550 0.018 0.000 0.246 105 Y C 0.974 176.934 175.900 0.101 0.000 1.146 105 Y CA -0.851 57.318 58.100 0.114 0.000 1.230 105 Y CB 0.717 39.297 38.460 0.199 0.000 1.214 105 Y HN -0.105 nan 8.280 nan 0.000 0.526 106 R N 0.000 120.632 120.500 0.219 0.000 2.786 106 R HA 0.000 4.352 4.340 0.020 0.000 0.208 106 R CA 0.000 56.173 56.100 0.122 0.000 0.921 106 R CB 0.000 30.320 30.300 0.034 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535