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 3m79_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWILIG QIHDALHLAN EGKVKEAQAA AEQLKCTCNA 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 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 D N 0.085 120.487 120.400 0.002 0.000 2.377 2 D HA 0.372 5.012 4.640 0.000 0.000 0.245 2 D C 1.065 177.375 176.300 0.018 0.000 1.196 2 D CA -0.182 53.822 54.000 0.006 0.000 0.962 2 D CB 0.421 41.225 40.800 0.006 0.000 1.127 2 D HN 0.554 nan 8.370 nan 0.000 0.471 3 L N 0.103 121.345 121.223 0.032 0.000 2.013 3 L HA -0.172 4.168 4.340 0.000 0.000 0.212 3 L C 2.206 179.122 176.870 0.077 0.000 1.073 3 L CA 2.189 57.070 54.840 0.069 0.000 0.753 3 L CB -1.043 41.078 42.059 0.104 0.000 0.890 3 L HN 0.766 nan 8.230 nan 0.000 0.432 4 E N -1.045 119.188 120.200 0.056 0.000 2.058 4 E HA -0.270 4.080 4.350 0.000 0.000 0.194 4 E C 1.778 178.403 176.600 0.042 0.000 0.997 4 E CA 1.594 58.023 56.400 0.048 0.000 0.801 4 E CB -0.068 29.649 29.700 0.029 0.000 0.746 4 E HN 0.533 nan 8.360 nan 0.000 0.450 5 D N 0.175 120.593 120.400 0.031 0.000 2.117 5 D HA -0.134 4.506 4.640 0.000 0.000 0.197 5 D C 1.721 178.040 176.300 0.032 0.000 0.987 5 D CA 0.690 54.705 54.000 0.026 0.000 0.829 5 D CB -0.359 40.450 40.800 0.016 0.000 0.961 5 D HN 0.187 nan 8.370 nan 0.000 0.460 6 N N 0.179 118.900 118.700 0.035 0.000 2.120 6 N HA -0.112 4.628 4.740 0.000 0.000 0.188 6 N C 1.803 177.356 175.510 0.071 0.000 1.024 6 N CA 0.720 53.794 53.050 0.040 0.000 0.852 6 N CB -0.186 38.313 38.487 0.019 0.000 1.003 6 N HN 0.197 nan 8.380 nan 0.000 0.424 7 M N 1.038 120.695 119.600 0.095 0.000 2.159 7 M HA -0.057 4.423 4.480 0.000 0.000 0.263 7 M C 1.707 178.058 176.300 0.085 0.000 1.063 7 M CA 1.101 56.473 55.300 0.120 0.000 1.110 7 M CB -0.850 31.831 32.600 0.135 0.000 1.374 7 M HN 0.061 nan 8.290 nan 0.000 0.411 8 E N -0.147 120.088 120.200 0.058 0.000 2.051 8 E HA -0.144 4.206 4.350 0.000 0.000 0.192 8 E C 2.103 178.728 176.600 0.041 0.000 0.991 8 E CA 2.050 58.475 56.400 0.042 0.000 0.799 8 E CB -0.685 29.033 29.700 0.030 0.000 0.748 8 E HN 0.603 nan 8.360 nan 0.000 0.449 9 T N -0.204 114.374 114.554 0.040 0.000 2.867 9 T HA -0.068 4.282 4.350 0.000 0.000 0.268 9 T C 2.202 176.929 174.700 0.044 0.000 1.057 9 T CA 0.740 62.861 62.100 0.035 0.000 1.136 9 T CB -0.281 68.603 68.868 0.026 0.000 0.874 9 T HN 0.044 nan 8.240 nan 0.000 0.466 10 L N 1.073 122.332 121.223 0.060 0.000 2.012 10 L HA -0.073 4.267 4.340 0.000 0.000 0.210 10 L C 2.962 179.872 176.870 0.066 0.000 1.073 10 L CA 1.930 56.813 54.840 0.072 0.000 0.748 10 L CB -0.761 41.359 42.059 0.103 0.000 0.891 10 L HN 0.343 nan 8.230 nan 0.000 0.431 11 N N -0.120 118.622 118.700 0.069 0.000 2.106 11 N HA -0.192 4.548 4.740 0.000 0.000 0.188 11 N C 1.476 177.012 175.510 0.043 0.000 1.029 11 N CA 1.443 54.529 53.050 0.060 0.000 0.848 11 N CB -0.051 38.471 38.487 0.057 0.000 1.007 11 N HN 0.172 nan 8.380 nan 0.000 0.423 12 D N -0.228 120.194 120.400 0.036 0.000 2.104 12 D HA -0.121 4.519 4.640 0.000 0.000 0.194 12 D C 1.398 177.714 176.300 0.027 0.000 0.994 12 D CA 1.181 55.197 54.000 0.028 0.000 0.830 12 D CB -0.570 40.244 40.800 0.024 0.000 0.959 12 D HN 0.415 nan 8.370 nan 0.000 0.452 13 N N -0.423 118.294 118.700 0.029 0.000 2.354 13 N HA -0.042 4.698 4.740 0.000 0.000 0.179 13 N C 1.526 177.053 175.510 0.028 0.000 1.021 13 N CA 0.016 53.081 53.050 0.026 0.000 0.887 13 N CB 0.021 38.524 38.487 0.026 0.000 0.974 13 N HN -0.000 nan 8.380 nan 0.000 0.437 14 L N 1.625 122.869 121.223 0.034 0.000 2.046 14 L HA -0.107 4.233 4.340 0.000 0.000 0.208 14 L C 1.572 178.459 176.870 0.028 0.000 1.077 14 L CA 1.758 56.618 54.840 0.034 0.000 0.747 14 L CB -0.313 41.771 42.059 0.041 0.000 0.896 14 L HN 0.036 nan 8.230 nan 0.000 0.432 15 K N -1.413 119.004 120.400 0.027 0.000 2.097 15 K HA -0.115 4.205 4.320 0.000 0.000 0.206 15 K C 1.959 178.571 176.600 0.019 0.000 1.049 15 K CA 1.399 57.699 56.287 0.023 0.000 0.933 15 K CB -0.351 32.162 32.500 0.022 0.000 0.717 15 K HN 0.220 nan 8.250 nan 0.000 0.442 16 V N 1.978 121.903 119.914 0.019 0.000 2.287 16 V HA -0.271 3.849 4.120 0.000 0.000 0.248 16 V C 2.189 178.293 176.094 0.015 0.000 1.053 16 V CA 1.737 64.046 62.300 0.016 0.000 1.027 16 V CB -0.406 31.426 31.823 0.015 0.000 0.646 16 V HN 0.271 nan 8.190 nan 0.000 0.447 17 I N -0.266 120.315 120.570 0.017 0.000 2.179 17 I HA -0.275 3.895 4.170 0.000 0.000 0.242 17 I C 2.524 178.650 176.117 0.016 0.000 1.088 17 I CA 1.741 63.052 61.300 0.017 0.000 1.357 17 I CB -0.450 37.562 38.000 0.019 0.000 1.051 17 I HN 0.352 nan 8.210 nan 0.000 0.409 18 E N 0.756 120.967 120.200 0.017 0.000 2.130 18 E HA -0.230 4.120 4.350 0.000 0.000 0.196 18 E C 1.674 178.282 176.600 0.013 0.000 0.998 18 E CA 1.199 57.608 56.400 0.016 0.000 0.806 18 E CB 0.038 29.748 29.700 0.017 0.000 0.738 18 E HN 0.432 nan 8.360 nan 0.000 0.459 19 K N -0.138 120.270 120.400 0.013 0.000 2.358 19 K HA 0.255 4.576 4.320 0.000 0.000 0.197 19 K C 0.069 176.675 176.600 0.010 0.000 1.025 19 K CA -0.200 56.094 56.287 0.011 0.000 1.104 19 K CB 1.060 33.566 32.500 0.011 0.000 0.855 19 K HN -0.015 nan 8.250 nan 0.000 0.531 20 A N 1.595 124.421 122.820 0.011 0.000 2.445 20 A HA 0.017 4.337 4.320 0.000 0.000 0.242 20 A C 0.284 177.874 177.584 0.009 0.000 1.075 20 A CA 0.028 52.071 52.037 0.010 0.000 0.777 20 A CB 0.264 19.271 19.000 0.011 0.000 1.013 20 A HN 0.111 nan 8.150 nan 0.000 0.493 21 D N -0.164 120.241 120.400 0.008 0.000 2.388 21 D HA 0.071 4.711 4.640 0.000 0.000 0.208 21 D C -0.087 176.218 176.300 0.008 0.000 1.035 21 D CA 0.876 54.881 54.000 0.008 0.000 0.875 21 D CB 0.176 40.980 40.800 0.007 0.000 0.984 21 D HN 0.800 nan 8.370 nan 0.000 0.508 22 N N -1.308 117.397 118.700 0.008 0.000 2.647 22 N HA 0.453 5.193 4.740 0.000 0.000 0.266 22 N C 0.378 175.894 175.510 0.009 0.000 1.373 22 N CA -0.593 52.462 53.050 0.008 0.000 0.807 22 N CB 1.266 39.757 38.487 0.007 0.000 1.513 22 N HN -0.229 nan 8.380 nan 0.000 0.505 23 A N 0.190 123.016 122.820 0.010 0.000 1.933 23 A HA 0.065 4.385 4.320 0.000 0.000 0.218 23 A C 2.107 179.697 177.584 0.009 0.000 1.175 23 A CA 1.968 54.012 52.037 0.011 0.000 0.628 23 A CB -1.527 17.481 19.000 0.012 0.000 0.814 23 A HN 0.868 nan 8.150 nan 0.000 0.444 24 A N -0.585 122.240 122.820 0.008 0.000 1.908 24 A HA -0.249 4.071 4.320 0.000 0.000 0.218 24 A C 2.119 179.707 177.584 0.006 0.000 1.181 24 A CA 1.785 53.826 52.037 0.006 0.000 0.627 24 A CB -0.599 18.404 19.000 0.006 0.000 0.818 24 A HN 0.662 nan 8.150 nan 0.000 0.445 25 Q N -0.633 119.171 119.800 0.007 0.000 2.084 25 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 25 Q C 2.160 178.165 176.000 0.009 0.000 0.978 25 Q CA 1.726 57.533 55.803 0.008 0.000 0.844 25 Q CB -0.360 28.383 28.738 0.008 0.000 0.898 25 Q HN 0.503 nan 8.270 nan 0.000 0.426 26 V N 1.272 121.192 119.914 0.010 0.000 2.358 26 V HA -0.269 3.851 4.120 0.000 0.000 0.246 26 V C 2.014 178.114 176.094 0.009 0.000 1.047 26 V CA 1.819 64.126 62.300 0.011 0.000 1.035 26 V CB -0.455 31.376 31.823 0.013 0.000 0.658 26 V HN 0.305 nan 8.190 nan 0.000 0.452 27 K N 0.065 120.469 120.400 0.007 0.000 2.032 27 K HA -0.263 4.057 4.320 0.000 0.000 0.209 27 K C 1.992 178.591 176.600 -0.001 0.000 1.048 27 K CA 2.077 58.365 56.287 0.001 0.000 0.927 27 K CB -0.403 32.097 32.500 0.000 0.000 0.712 27 K HN 0.482 nan 8.250 nan 0.000 0.441 28 D N 0.458 120.859 120.400 0.002 0.000 2.104 28 D HA -0.169 4.471 4.640 0.000 0.000 0.194 28 D C 1.795 178.097 176.300 0.004 0.000 0.994 28 D CA 1.611 55.612 54.000 0.001 0.000 0.830 28 D CB -0.014 40.788 40.800 0.003 0.000 0.959 28 D HN 0.225 nan 8.370 nan 0.000 0.452 29 A N -0.106 122.719 122.820 0.008 0.000 1.902 29 A HA -0.086 4.234 4.320 0.000 0.000 0.217 29 A C 2.421 180.013 177.584 0.013 0.000 1.181 29 A CA 1.105 53.149 52.037 0.012 0.000 0.623 29 A CB -0.859 18.150 19.000 0.015 0.000 0.818 29 A HN 0.368 nan 8.150 nan 0.000 0.443 30 L N -0.675 120.555 121.223 0.012 0.000 2.093 30 L HA -0.146 4.194 4.340 0.000 0.000 0.208 30 L C 2.781 179.655 176.870 0.007 0.000 1.085 30 L CA 1.655 56.503 54.840 0.013 0.000 0.755 30 L CB -0.716 41.349 42.059 0.011 0.000 0.904 30 L HN 0.363 nan 8.230 nan 0.000 0.435 31 T N -0.431 114.122 114.554 -0.002 0.000 2.720 31 T HA -0.214 4.136 4.350 0.000 0.000 0.268 31 T C 1.880 176.578 174.700 -0.004 0.000 1.037 31 T CA 1.364 63.458 62.100 -0.010 0.000 1.144 31 T CB -0.101 68.759 68.868 -0.013 0.000 0.864 31 T HN 0.305 nan 8.240 nan 0.000 0.444 32 K N 0.645 121.046 120.400 0.002 0.000 2.057 32 K HA 0.081 4.401 4.320 0.000 0.000 0.206 32 K C 2.437 179.044 176.600 0.012 0.000 1.050 32 K CA 1.123 57.414 56.287 0.005 0.000 0.935 32 K CB -0.247 32.258 32.500 0.008 0.000 0.715 32 K HN 0.331 nan 8.250 nan 0.000 0.439 33 M N 0.595 120.207 119.600 0.020 0.000 2.108 33 M HA -0.180 4.300 4.480 0.000 0.000 0.261 33 M C 2.495 178.814 176.300 0.032 0.000 1.066 33 M CA 1.656 56.975 55.300 0.033 0.000 1.107 33 M CB -0.500 32.124 32.600 0.040 0.000 1.356 33 M HN 0.225 nan 8.290 nan 0.000 0.406 34 A N 0.600 123.433 122.820 0.021 0.000 1.892 34 A HA -0.151 4.169 4.320 0.000 0.000 0.218 34 A C 2.390 179.973 177.584 -0.001 0.000 1.188 34 A CA 2.247 54.292 52.037 0.014 0.000 0.631 34 A CB -1.053 17.944 19.000 -0.005 0.000 0.822 34 A HN 0.524 nan 8.150 nan 0.000 0.447 35 A N -0.385 122.430 122.820 -0.008 0.000 1.902 35 A HA 0.172 4.492 4.320 0.000 0.000 0.217 35 A C 2.521 180.094 177.584 -0.018 0.000 1.181 35 A CA 2.162 54.188 52.037 -0.018 0.000 0.623 35 A CB -1.026 17.964 19.000 -0.016 0.000 0.818 35 A HN 1.096 nan 8.150 nan 0.000 0.443 36 A N -0.104 122.713 122.820 -0.005 0.000 1.877 36 A HA 0.168 4.488 4.320 0.000 0.000 0.216 36 A C 2.526 180.092 177.584 -0.029 0.000 1.186 36 A CA 2.115 54.149 52.037 -0.006 0.000 0.620 36 A CB -1.080 17.932 19.000 0.021 0.000 0.822 36 A HN 1.062 nan 8.150 nan 0.000 0.443 37 A N -0.072 122.747 122.820 -0.001 0.000 1.883 37 A HA 0.113 4.433 4.320 0.000 0.000 0.217 37 A C 2.521 180.042 177.584 -0.105 0.000 1.186 37 A CA 2.287 54.317 52.037 -0.011 0.000 0.624 37 A CB -1.080 17.983 19.000 0.105 0.000 0.822 37 A HN 1.098 nan 8.150 nan 0.000 0.444 38 A N -0.362 122.429 122.820 -0.049 0.000 1.902 38 A HA -0.200 4.120 4.320 0.000 0.000 0.217 38 A C 1.854 179.397 177.584 -0.068 0.000 1.181 38 A CA 2.178 54.180 52.037 -0.058 0.000 0.623 38 A CB -0.674 18.289 19.000 -0.062 0.000 0.818 38 A HN 0.524 nan 8.150 nan 0.000 0.443 39 D N -0.588 119.766 120.400 -0.076 0.000 2.224 39 D HA 0.089 4.729 4.640 0.000 0.000 0.205 39 D C 1.823 178.058 176.300 -0.107 0.000 0.965 39 D CA 1.120 55.081 54.000 -0.066 0.000 0.852 39 D CB -0.110 40.662 40.800 -0.047 0.000 0.947 39 D HN 0.344 nan 8.370 nan 0.000 0.494 40 A N 0.093 122.775 122.820 -0.232 0.000 2.167 40 A HA -0.060 4.260 4.320 0.000 0.000 0.214 40 A C 1.972 179.195 177.584 -0.602 0.000 1.151 40 A CA 0.258 52.052 52.037 -0.405 0.000 0.735 40 A CB -1.167 17.497 19.000 -0.561 0.000 0.802 40 A HN 0.566 nan 8.150 nan 0.000 0.467 41 W N 1.967 122.872 121.300 -0.657 0.000 2.290 41 W HA -0.305 4.355 4.660 0.000 0.000 0.318 41 W C 1.859 178.231 176.519 -0.246 0.000 1.248 41 W CA 2.597 59.629 57.345 -0.522 0.000 1.263 41 W CB -0.413 28.853 29.460 -0.323 0.000 1.147 41 W HN 0.515 nan 8.180 nan 0.000 0.494 42 S N -0.153 115.519 115.700 -0.047 0.000 2.575 42 S HA 0.393 4.863 4.470 0.000 0.000 0.215 42 S C 0.666 175.233 174.600 -0.056 0.000 0.966 42 S CA 0.158 58.338 58.200 -0.033 0.000 0.911 42 S CB -0.396 62.855 63.200 0.085 0.000 0.780 42 S HN 0.296 nan 8.310 nan 0.000 0.514 43 A N 1.551 124.349 122.820 -0.038 0.000 2.407 43 A HA 0.551 4.871 4.320 0.000 0.000 0.248 43 A C 0.259 177.826 177.584 -0.030 0.000 1.082 43 A CA -0.204 51.835 52.037 0.002 0.000 0.785 43 A CB 0.106 19.137 19.000 0.053 0.000 1.020 43 A HN 0.349 nan 8.150 nan 0.000 0.489 44 T N 4.804 119.289 114.554 -0.115 0.000 2.756 44 T HA 0.526 4.877 4.350 0.000 0.000 0.290 44 T C -2.445 172.091 174.700 -0.274 0.000 0.985 44 T CA -0.757 61.193 62.100 -0.251 0.000 0.955 44 T CB 0.983 69.738 68.868 -0.189 0.000 0.930 44 T HN 0.603 nan 8.240 nan 0.000 0.451 45 P HA 0.243 nan 4.420 nan 0.000 0.275 45 P C -2.202 174.974 177.300 -0.206 0.000 1.228 45 P CA -1.613 61.287 63.100 -0.333 0.000 0.786 45 P CB 0.646 32.014 31.700 -0.553 0.000 0.927 46 P HA -0.160 nan 4.420 nan 0.000 0.216 46 P C 1.247 178.508 177.300 -0.064 0.000 1.154 46 P CA 1.962 65.022 63.100 -0.066 0.000 0.865 46 P CB -0.067 31.614 31.700 -0.031 0.000 0.789 47 K N -0.997 119.374 120.400 -0.050 0.000 2.442 47 K HA 0.022 4.342 4.320 0.000 0.000 0.198 47 K C 1.260 177.838 176.600 -0.038 0.000 1.042 47 K CA 0.710 56.986 56.287 -0.018 0.000 0.958 47 K CB -0.209 32.315 32.500 0.039 0.000 0.766 47 K HN 0.250 nan 8.250 nan 0.000 0.474 48 L N -0.279 120.871 121.223 -0.120 0.000 2.857 48 L HA 0.136 4.476 4.340 0.000 0.000 0.249 48 L C 1.233 178.017 176.870 -0.144 0.000 1.172 48 L CA -0.052 54.698 54.840 -0.150 0.000 0.980 48 L CB 0.227 42.111 42.059 -0.292 0.000 1.299 48 L HN 0.079 nan 8.230 nan 0.000 0.535 49 E N 1.229 121.361 120.200 -0.113 0.000 2.118 49 E HA -0.238 4.112 4.350 0.000 0.000 0.195 49 E C 1.255 177.812 176.600 -0.071 0.000 0.992 49 E CA 1.696 58.041 56.400 -0.092 0.000 0.804 49 E CB 0.155 29.814 29.700 -0.069 0.000 0.741 49 E HN 0.570 nan 8.360 nan 0.000 0.458 50 D N 0.183 120.549 120.400 -0.056 0.000 2.349 50 D HA -0.033 4.607 4.640 0.000 0.000 0.224 50 D C 0.160 176.436 176.300 -0.041 0.000 1.029 50 D CA 0.360 54.336 54.000 -0.041 0.000 0.879 50 D CB 0.104 40.887 40.800 -0.028 0.000 0.906 50 D HN -0.033 nan 8.370 nan 0.000 0.528 51 K N 0.349 120.714 120.400 -0.057 0.000 2.098 51 K HA 0.297 4.617 4.320 0.000 0.000 0.258 51 K C -0.055 176.505 176.600 -0.067 0.000 0.973 51 K CA -0.636 55.618 56.287 -0.055 0.000 0.898 51 K CB 1.837 34.302 32.500 -0.058 0.000 1.057 51 K HN -0.116 nan 8.250 nan 0.000 0.447 52 S N 1.714 117.383 115.700 -0.052 0.000 2.572 52 S HA 0.096 4.566 4.470 0.000 0.000 0.279 52 S C -1.727 172.816 174.600 -0.094 0.000 1.341 52 S CA -1.228 56.939 58.200 -0.055 0.000 1.043 52 S CB 0.424 63.607 63.200 -0.027 0.000 0.887 52 S HN 0.335 nan 8.310 nan 0.000 0.516 53 P HA -0.010 nan 4.420 nan 0.000 0.223 53 P C 0.264 177.430 177.300 -0.223 0.000 1.144 53 P CA 0.915 63.926 63.100 -0.147 0.000 0.783 53 P CB 0.110 31.752 31.700 -0.097 0.000 0.771 54 D N -1.580 118.734 120.400 -0.143 0.000 2.395 54 D HA 0.026 4.666 4.640 0.000 0.000 0.213 54 D C 0.079 176.382 176.300 0.006 0.000 1.110 54 D CA 0.017 53.958 54.000 -0.100 0.000 0.835 54 D CB -0.050 40.788 40.800 0.064 0.000 0.965 54 D HN 0.058 nan 8.370 nan 0.000 0.505 55 S N -0.348 115.323 115.700 -0.049 0.000 2.584 55 S HA 0.189 4.659 4.470 0.000 0.000 0.270 55 S C -1.600 173.073 174.600 0.122 0.000 1.346 55 S CA -0.912 57.310 58.200 0.036 0.000 1.018 55 S CB 1.407 64.603 63.200 -0.007 0.000 0.899 55 S HN -0.126 nan 8.310 nan 0.000 0.542 56 P HA -0.094 nan 4.420 nan 0.000 0.216 56 P C 1.100 178.492 177.300 0.153 0.000 1.150 56 P CA 1.229 64.435 63.100 0.176 0.000 0.843 56 P CB 0.018 31.786 31.700 0.113 0.000 0.787 57 E N -1.371 118.892 120.200 0.105 0.000 2.051 57 E HA -0.145 4.205 4.350 0.000 0.000 0.192 57 E C 2.016 178.585 176.600 -0.051 0.000 0.991 57 E CA 1.331 57.794 56.400 0.104 0.000 0.799 57 E CB -0.667 29.090 29.700 0.095 0.000 0.748 57 E HN 0.092 nan 8.360 nan 0.000 0.449 58 M N -0.041 119.490 119.600 -0.115 0.000 2.175 58 M HA -0.109 4.371 4.480 0.000 0.000 0.264 58 M C 1.987 178.188 176.300 -0.165 0.000 1.063 58 M CA 1.519 56.698 55.300 -0.202 0.000 1.119 58 M CB -0.917 31.522 32.600 -0.269 0.000 1.377 58 M HN 0.242 nan 8.290 nan 0.000 0.415 59 H N -0.642 118.417 119.070 -0.018 0.000 2.353 59 H HA -0.144 4.412 4.556 0.000 0.000 0.300 59 H C 1.710 177.067 175.328 0.047 0.000 1.090 59 H CA 1.869 57.926 56.048 0.017 0.000 1.327 59 H CB -0.425 29.377 29.762 0.068 0.000 1.383 59 H HN 0.383 nan 8.280 nan 0.000 0.508 60 D N 0.015 120.527 120.400 0.186 0.000 2.144 60 D HA -0.152 4.488 4.640 0.000 0.000 0.200 60 D C 2.149 178.508 176.300 0.098 0.000 0.978 60 D CA 0.445 54.554 54.000 0.182 0.000 0.833 60 D CB -0.301 40.645 40.800 0.244 0.000 0.961 60 D HN 0.131 nan 8.370 nan 0.000 0.470 61 F N 1.240 121.021 119.950 -0.282 0.000 2.095 61 F HA -0.073 4.454 4.527 0.000 0.000 0.298 61 F C 2.303 177.874 175.800 -0.381 0.000 1.104 61 F CA 1.531 59.230 58.000 -0.503 0.000 1.232 61 F CB -0.126 38.447 39.000 -0.711 0.000 0.987 61 F HN -0.152 nan 8.300 nan 0.000 0.475 62 R N -1.000 119.291 120.500 -0.348 0.000 2.096 62 R HA -0.203 4.137 4.340 0.000 0.000 0.235 62 R C 2.457 178.411 176.300 -0.577 0.000 1.127 62 R CA 1.326 56.972 56.100 -0.756 0.000 0.968 62 R CB -0.993 28.698 30.300 -1.015 0.000 0.861 62 R HN 0.464 nan 8.270 nan 0.000 0.440 63 H N 0.275 119.219 119.070 -0.211 0.000 2.353 63 H HA -0.114 4.442 4.556 0.000 0.000 0.298 63 H C 1.906 177.306 175.328 0.120 0.000 1.103 63 H CA 1.919 58.087 56.048 0.200 0.000 1.293 63 H CB -0.113 29.822 29.762 0.288 0.000 1.372 63 H HN 0.305 nan 8.280 nan 0.000 0.501 64 G N -0.268 108.478 108.800 -0.090 0.000 2.442 64 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 64 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 64 G C 1.666 176.373 174.900 -0.321 0.000 1.141 64 G CA 0.728 45.676 45.100 -0.254 0.000 0.763 64 G HN 0.404 nan 8.290 nan 0.000 0.554 65 F N -0.898 118.917 119.950 -0.226 0.000 2.186 65 F HA 0.015 4.542 4.527 0.000 0.000 0.299 65 F C 2.583 178.484 175.800 0.168 0.000 1.090 65 F CA 0.376 58.328 58.000 -0.081 0.000 1.307 65 F CB -0.102 38.809 39.000 -0.149 0.000 1.019 65 F HN 0.064 nan 8.300 nan 0.000 0.489 66 W N 0.590 122.079 121.300 0.316 0.000 2.318 66 W HA -0.229 4.431 4.660 -0.000 0.000 0.313 66 W C 2.300 178.829 176.519 0.018 0.000 1.221 66 W CA 1.138 58.592 57.345 0.181 0.000 1.266 66 W CB -1.010 28.475 29.460 0.042 0.000 1.150 66 W HN -0.030 nan 8.180 nan 0.000 0.496 67 I N -0.336 120.320 120.570 0.143 0.000 2.127 67 I HA -0.274 3.896 4.170 0.000 0.000 0.241 67 I C 2.419 178.586 176.117 0.083 0.000 1.075 67 I CA 1.174 62.505 61.300 0.053 0.000 1.334 67 I CB -1.882 36.117 38.000 -0.003 0.000 1.040 67 I HN -0.044 nan 8.210 nan 0.000 0.405 68 L N 0.831 122.104 121.223 0.083 0.000 2.012 68 L HA -0.182 4.159 4.340 0.000 0.000 0.210 68 L C 2.457 179.407 176.870 0.134 0.000 1.073 68 L CA 1.754 56.649 54.840 0.092 0.000 0.748 68 L CB -0.465 41.654 42.059 0.101 0.000 0.891 68 L HN 0.087 nan 8.230 nan 0.000 0.431 69 I N -0.880 119.803 120.570 0.188 0.000 2.179 69 I HA -0.259 3.911 4.170 0.000 0.000 0.242 69 I C 2.448 178.669 176.117 0.172 0.000 1.088 69 I CA 1.419 62.824 61.300 0.176 0.000 1.357 69 I CB -1.001 37.123 38.000 0.208 0.000 1.051 69 I HN 0.425 nan 8.210 nan 0.000 0.409 70 G N -0.279 108.627 108.800 0.176 0.000 2.440 70 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 70 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 70 G C 1.573 176.545 174.900 0.120 0.000 1.154 70 G CA 0.504 45.703 45.100 0.165 0.000 0.767 70 G HN 0.403 nan 8.290 nan 0.000 0.552 71 Q N -0.402 119.452 119.800 0.090 0.000 2.119 71 Q HA 0.037 4.377 4.340 0.000 0.000 0.201 71 Q C 2.617 178.658 176.000 0.069 0.000 0.972 71 Q CA 0.807 56.645 55.803 0.059 0.000 0.847 71 Q CB -0.145 28.621 28.738 0.046 0.000 0.903 71 Q HN 0.532 nan 8.270 nan 0.000 0.433 72 I N -0.142 120.483 120.570 0.092 0.000 2.179 72 I HA -0.331 3.839 4.170 0.000 0.000 0.242 72 I C 2.460 178.642 176.117 0.108 0.000 1.088 72 I CA 1.365 62.715 61.300 0.084 0.000 1.357 72 I CB -0.436 37.611 38.000 0.078 0.000 1.051 72 I HN 0.359 nan 8.210 nan 0.000 0.409 73 H N 0.500 119.577 119.070 0.012 0.000 2.289 73 H HA -0.304 4.252 4.556 0.000 0.000 0.294 73 H C 1.917 177.261 175.328 0.026 0.000 1.095 73 H CA 2.292 58.336 56.048 -0.008 0.000 1.256 73 H CB 0.052 29.834 29.762 0.034 0.000 1.359 73 H HN 0.302 nan 8.280 nan 0.000 0.487 74 D N -0.255 120.143 120.400 -0.003 0.000 2.117 74 D HA -0.064 4.576 4.640 0.000 0.000 0.198 74 D C 2.309 178.641 176.300 0.053 0.000 0.982 74 D CA 1.271 55.260 54.000 -0.019 0.000 0.828 74 D CB -0.295 40.465 40.800 -0.066 0.000 0.967 74 D HN 0.506 nan 8.370 nan 0.000 0.464 75 A N 0.038 122.883 122.820 0.042 0.000 1.940 75 A HA -0.128 4.192 4.320 0.000 0.000 0.219 75 A C 2.086 179.692 177.584 0.036 0.000 1.176 75 A CA 1.135 53.195 52.037 0.038 0.000 0.631 75 A CB -0.799 18.221 19.000 0.033 0.000 0.814 75 A HN 0.377 nan 8.150 nan 0.000 0.446 76 L N -0.751 120.483 121.223 0.019 0.000 2.083 76 L HA -0.155 4.185 4.340 0.000 0.000 0.209 76 L C 2.335 179.186 176.870 -0.032 0.000 1.083 76 L CA 2.032 56.857 54.840 -0.024 0.000 0.752 76 L CB -0.794 41.227 42.059 -0.064 0.000 0.899 76 L HN 0.504 nan 8.230 nan 0.000 0.433 77 H N -0.441 118.661 119.070 0.053 0.000 2.319 77 H HA -0.138 4.418 4.556 0.000 0.000 0.299 77 H C 2.331 177.668 175.328 0.014 0.000 1.092 77 H CA 2.124 58.191 56.048 0.032 0.000 1.302 77 H CB -0.330 29.438 29.762 0.009 0.000 1.373 77 H HN 0.347 nan 8.280 nan 0.000 0.497 78 L N 0.080 121.382 121.223 0.131 0.000 2.042 78 L HA -0.174 4.166 4.340 0.000 0.000 0.210 78 L C 2.938 179.838 176.870 0.051 0.000 1.076 78 L CA 1.052 55.934 54.840 0.069 0.000 0.749 78 L CB -0.548 41.538 42.059 0.046 0.000 0.893 78 L HN 0.211 nan 8.230 nan 0.000 0.432 79 A N 0.183 123.028 122.820 0.042 0.000 1.902 79 A HA -0.209 4.111 4.320 0.000 0.000 0.217 79 A C 2.030 179.632 177.584 0.030 0.000 1.181 79 A CA 1.898 53.952 52.037 0.028 0.000 0.623 79 A CB -0.572 18.439 19.000 0.018 0.000 0.818 79 A HN 0.434 nan 8.150 nan 0.000 0.443 80 N N 0.271 118.994 118.700 0.038 0.000 2.223 80 N HA -0.118 4.622 4.740 0.000 0.000 0.185 80 N C 1.310 176.848 175.510 0.048 0.000 1.016 80 N CA 1.333 54.408 53.050 0.042 0.000 0.863 80 N CB -0.364 38.157 38.487 0.057 0.000 0.983 80 N HN 0.674 nan 8.380 nan 0.000 0.429 81 E N -0.407 119.825 120.200 0.054 0.000 2.511 81 E HA 0.096 4.446 4.350 0.000 0.000 0.196 81 E C 0.754 177.371 176.600 0.027 0.000 1.066 81 E CA 0.251 56.676 56.400 0.041 0.000 0.871 81 E CB 0.007 29.731 29.700 0.040 0.000 0.863 81 E HN 0.383 nan 8.360 nan 0.000 0.520 82 G N 2.259 111.075 108.800 0.026 0.000 2.148 82 G HA2 -0.325 3.635 3.960 0.000 0.000 0.254 82 G HA3 -0.325 3.635 3.960 0.000 0.000 0.254 82 G C 0.124 175.035 174.900 0.017 0.000 0.981 82 G CA 0.079 45.190 45.100 0.019 0.000 0.670 82 G HN 0.190 nan 8.290 nan 0.000 0.528 83 K N 1.080 121.492 120.400 0.020 0.000 2.187 83 K HA 0.453 4.773 4.320 0.000 0.000 0.242 83 K C 1.770 178.380 176.600 0.016 0.000 1.179 83 K CA -0.254 56.043 56.287 0.017 0.000 1.097 83 K CB 0.902 33.413 32.500 0.018 0.000 1.634 83 K HN 0.143 nan 8.250 nan 0.000 0.335 84 V N 1.661 121.583 119.914 0.014 0.000 2.233 84 V HA -0.315 3.805 4.120 0.000 0.000 0.247 84 V C 2.168 178.270 176.094 0.013 0.000 1.050 84 V CA 1.568 63.876 62.300 0.013 0.000 1.010 84 V CB -0.249 31.581 31.823 0.011 0.000 0.637 84 V HN 0.601 nan 8.190 nan 0.000 0.444 85 K N 0.111 120.517 120.400 0.011 0.000 2.063 85 K HA -0.211 4.109 4.320 0.000 0.000 0.208 85 K C 2.129 178.735 176.600 0.011 0.000 1.048 85 K CA 1.730 58.023 56.287 0.010 0.000 0.928 85 K CB -0.424 32.081 32.500 0.009 0.000 0.713 85 K HN 0.555 nan 8.250 nan 0.000 0.442 86 E N 0.665 120.871 120.200 0.011 0.000 2.077 86 E HA -0.127 4.223 4.350 0.000 0.000 0.193 86 E C 1.956 178.565 176.600 0.015 0.000 0.989 86 E CA 1.386 57.793 56.400 0.012 0.000 0.800 86 E CB -0.248 29.459 29.700 0.012 0.000 0.746 86 E HN 0.340 nan 8.360 nan 0.000 0.452 87 A N 0.711 123.542 122.820 0.018 0.000 1.898 87 A HA -0.245 4.075 4.320 0.000 0.000 0.216 87 A C 2.077 179.672 177.584 0.018 0.000 1.181 87 A CA 1.478 53.527 52.037 0.020 0.000 0.620 87 A CB -0.451 18.562 19.000 0.022 0.000 0.819 87 A HN 0.190 nan 8.150 nan 0.000 0.442 88 Q N -0.647 119.163 119.800 0.016 0.000 2.084 88 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 88 Q C 2.429 178.438 176.000 0.015 0.000 0.978 88 Q CA 1.366 57.179 55.803 0.015 0.000 0.844 88 Q CB -0.387 28.360 28.738 0.014 0.000 0.898 88 Q HN 0.690 nan 8.270 nan 0.000 0.426 89 A N 1.083 123.910 122.820 0.013 0.000 1.902 89 A HA -0.150 4.171 4.320 0.000 0.000 0.217 89 A C 2.294 179.885 177.584 0.013 0.000 1.181 89 A CA 1.629 53.673 52.037 0.012 0.000 0.623 89 A CB -0.788 18.218 19.000 0.010 0.000 0.818 89 A HN 0.410 nan 8.150 nan 0.000 0.443 90 A N -0.166 122.662 122.820 0.014 0.000 1.902 90 A HA 0.155 4.475 4.320 0.000 0.000 0.217 90 A C 2.496 180.091 177.584 0.018 0.000 1.181 90 A CA 2.088 54.134 52.037 0.015 0.000 0.623 90 A CB -0.982 18.028 19.000 0.018 0.000 0.818 90 A HN 1.064 nan 8.150 nan 0.000 0.443 91 A N -0.223 122.609 122.820 0.020 0.000 1.933 91 A HA -0.136 4.184 4.320 0.000 0.000 0.218 91 A C 1.955 179.551 177.584 0.021 0.000 1.175 91 A CA 2.123 54.173 52.037 0.022 0.000 0.628 91 A CB -0.470 18.544 19.000 0.023 0.000 0.814 91 A HN 0.559 nan 8.150 nan 0.000 0.444 92 E N 0.394 120.605 120.200 0.018 0.000 2.085 92 E HA -0.225 4.125 4.350 0.000 0.000 0.194 92 E C 2.038 178.646 176.600 0.014 0.000 0.994 92 E CA 1.932 58.342 56.400 0.016 0.000 0.801 92 E CB -0.428 29.280 29.700 0.014 0.000 0.743 92 E HN 0.708 nan 8.360 nan 0.000 0.453 93 Q N -0.274 119.533 119.800 0.012 0.000 2.291 93 Q HA -0.076 4.264 4.340 0.000 0.000 0.205 93 Q C 2.266 178.271 176.000 0.009 0.000 0.970 93 Q CA 1.017 56.826 55.803 0.010 0.000 0.876 93 Q CB -0.099 28.645 28.738 0.009 0.000 0.935 93 Q HN 0.384 nan 8.270 nan 0.000 0.455 94 L N 0.557 121.788 121.223 0.013 0.000 2.131 94 L HA -0.218 4.122 4.340 0.000 0.000 0.210 94 L C 2.228 179.097 176.870 -0.001 0.000 1.092 94 L CA 1.157 56.004 54.840 0.011 0.000 0.759 94 L CB -0.414 41.658 42.059 0.022 0.000 0.903 94 L HN 0.163 nan 8.230 nan 0.000 0.435 95 K N -0.402 120.001 120.400 0.005 0.000 2.103 95 K HA -0.196 4.124 4.320 0.000 0.000 0.207 95 K C 2.198 178.790 176.600 -0.014 0.000 1.048 95 K CA 1.672 57.961 56.287 0.003 0.000 0.930 95 K CB -0.386 32.124 32.500 0.017 0.000 0.716 95 K HN 0.421 nan 8.250 nan 0.000 0.444 96 C N 0.412 119.705 119.300 -0.011 0.000 2.413 96 C HA -0.112 4.348 4.460 0.000 0.000 0.277 96 C C 2.744 177.710 174.990 -0.039 0.000 1.265 96 C CA 1.117 60.125 59.018 -0.016 0.000 1.752 96 C CB -0.990 26.746 27.740 -0.006 0.000 1.998 96 C HN 0.527 nan 8.230 nan 0.000 0.489 97 T N 0.151 114.677 114.554 -0.047 0.000 2.770 97 T HA -0.138 4.212 4.350 0.000 0.000 0.263 97 T C 1.876 176.478 174.700 -0.163 0.000 1.039 97 T CA 1.748 63.800 62.100 -0.079 0.000 1.142 97 T CB -0.488 68.346 68.868 -0.057 0.000 0.868 97 T HN 0.629 nan 8.240 nan 0.000 0.435 98 C N 2.165 121.363 119.300 -0.170 0.000 2.367 98 C HA -0.159 4.301 4.460 0.000 0.000 0.276 98 C C 2.644 177.350 174.990 -0.473 0.000 1.195 98 C CA 0.910 59.730 59.018 -0.331 0.000 1.756 98 C CB -1.627 26.031 27.740 -0.136 0.000 2.046 98 C HN 0.650 nan 8.230 nan 0.000 0.453 99 N N 1.203 119.798 118.700 -0.175 0.000 2.166 99 N HA -0.079 4.661 4.740 0.000 0.000 0.186 99 N C 1.873 177.341 175.510 -0.070 0.000 1.019 99 N CA 1.176 54.192 53.050 -0.057 0.000 0.856 99 N CB -0.243 38.248 38.487 0.006 0.000 0.993 99 N HN 0.574 nan 8.380 nan 0.000 0.426 100 A N 0.460 123.224 122.820 -0.092 0.000 1.902 100 A HA -0.176 4.144 4.320 0.000 0.000 0.217 100 A C 2.489 180.028 177.584 -0.075 0.000 1.181 100 A CA 1.090 53.087 52.037 -0.066 0.000 0.623 100 A CB -1.100 17.870 19.000 -0.049 0.000 0.818 100 A HN 0.544 nan 8.150 nan 0.000 0.443 101 C N -0.795 118.427 119.300 -0.131 0.000 2.466 101 C HA -0.043 4.417 4.460 0.000 0.000 0.278 101 C C 2.551 177.583 174.990 0.071 0.000 1.288 101 C CA 1.220 60.212 59.018 -0.044 0.000 1.722 101 C CB -1.576 26.040 27.740 -0.207 0.000 2.017 101 C HN 0.754 nan 8.230 nan 0.000 0.488 102 H N -0.269 118.826 119.070 0.043 0.000 2.352 102 H HA -0.212 4.344 4.556 0.000 0.000 0.299 102 H C 2.362 177.695 175.328 0.009 0.000 1.097 102 H CA 1.887 57.965 56.048 0.050 0.000 1.311 102 H CB -0.264 29.519 29.762 0.035 0.000 1.377 102 H HN 0.597 nan 8.280 nan 0.000 0.504 103 Q N 1.205 121.057 119.800 0.087 0.000 2.135 103 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 103 Q C 1.766 177.717 176.000 -0.081 0.000 0.981 103 Q CA 1.566 57.371 55.803 0.003 0.000 0.856 103 Q CB 0.152 28.879 28.738 -0.019 0.000 0.902 103 Q HN 0.431 nan 8.270 nan 0.000 0.425 104 K N -1.342 118.946 120.400 -0.187 0.000 2.166 104 K HA -0.044 4.276 4.320 0.000 0.000 0.201 104 K C 1.020 177.290 176.600 -0.551 0.000 1.052 104 K CA 0.956 56.943 56.287 -0.501 0.000 0.969 104 K CB 0.344 32.302 32.500 -0.903 0.000 0.761 104 K HN 0.300 nan 8.250 nan 0.000 0.459 105 Y N -0.591 119.765 120.300 0.094 0.000 2.432 105 Y HA 0.213 4.763 4.550 0.000 0.000 0.252 105 Y C 0.967 176.921 175.900 0.089 0.000 1.097 105 Y CA -0.733 57.424 58.100 0.095 0.000 1.250 105 Y CB 0.733 39.305 38.460 0.187 0.000 1.245 105 Y HN -0.133 nan 8.280 nan 0.000 0.522 106 R N 0.000 120.631 120.500 0.219 0.000 2.786 106 R HA 0.000 4.340 4.340 0.000 0.000 0.208 106 R CA 0.000 56.185 56.100 0.141 0.000 0.921 106 R CB 0.000 30.364 30.300 0.106 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535