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 3de8_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFDILVG QIHDALHLAN 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 0.000 177.579 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 2 D N 1.492 121.891 120.400 -0.001 0.000 2.511 2 D HA 0.392 4.589 4.640 -0.739 0.000 0.276 2 D C 1.318 177.624 176.300 0.011 0.000 1.220 2 D CA -0.676 53.326 54.000 0.002 0.000 1.077 2 D CB 0.314 41.119 40.800 0.008 0.000 1.126 2 D HN 0.309 nan 8.370 nan 0.000 0.583 3 L N -0.777 120.463 121.223 0.028 0.000 2.042 3 L HA -0.165 3.732 4.340 -0.739 0.000 0.210 3 L C 2.283 179.198 176.870 0.075 0.000 1.076 3 L CA 1.716 56.593 54.840 0.061 0.000 0.749 3 L CB -0.274 41.852 42.059 0.110 0.000 0.893 3 L HN 0.580 nan 8.230 nan 0.000 0.432 4 E N -0.243 119.992 120.200 0.059 0.000 2.077 4 E HA -0.251 3.655 4.350 -0.739 0.000 0.193 4 E C 1.664 178.290 176.600 0.044 0.000 0.989 4 E CA 1.489 57.921 56.400 0.054 0.000 0.800 4 E CB 0.107 29.829 29.700 0.037 0.000 0.746 4 E HN 0.530 nan 8.360 nan 0.000 0.452 5 D N 0.475 120.893 120.400 0.031 0.000 2.117 5 D HA -0.162 4.035 4.640 -0.739 0.000 0.197 5 D C 1.676 177.992 176.300 0.028 0.000 0.987 5 D CA 0.785 54.799 54.000 0.024 0.000 0.829 5 D CB -0.399 40.409 40.800 0.013 0.000 0.961 5 D HN 0.188 nan 8.370 nan 0.000 0.460 6 N N 0.515 119.232 118.700 0.027 0.000 2.149 6 N HA -0.111 4.186 4.740 -0.739 0.000 0.188 6 N C 1.847 177.395 175.510 0.063 0.000 1.019 6 N CA 0.763 53.829 53.050 0.027 0.000 0.857 6 N CB -0.237 38.247 38.487 -0.004 0.000 0.997 6 N HN 0.197 nan 8.380 nan 0.000 0.426 7 M N 0.684 120.338 119.600 0.091 0.000 2.132 7 M HA -0.079 3.958 4.480 -0.739 0.000 0.263 7 M C 2.061 178.412 176.300 0.084 0.000 1.065 7 M CA 1.055 56.427 55.300 0.119 0.000 1.122 7 M CB -1.060 31.623 32.600 0.139 0.000 1.365 7 M HN 0.086 nan 8.290 nan 0.000 0.411 8 E N 0.305 120.540 120.200 0.058 0.000 2.085 8 E HA -0.141 3.766 4.350 -0.739 0.000 0.194 8 E C 1.766 178.390 176.600 0.040 0.000 0.994 8 E CA 2.230 58.655 56.400 0.043 0.000 0.801 8 E CB -0.193 29.526 29.700 0.030 0.000 0.743 8 E HN 0.416 nan 8.360 nan 0.000 0.453 9 T N 0.655 115.232 114.554 0.039 0.000 2.777 9 T HA -0.079 3.828 4.350 -0.739 0.000 0.266 9 T C 1.845 176.569 174.700 0.040 0.000 1.040 9 T CA 1.302 63.421 62.100 0.032 0.000 1.141 9 T CB -0.255 68.627 68.868 0.024 0.000 0.868 9 T HN 0.113 nan 8.240 nan 0.000 0.444 10 L N 0.973 122.229 121.223 0.056 0.000 2.017 10 L HA -0.114 3.783 4.340 -0.739 0.000 0.208 10 L C 2.645 179.550 176.870 0.059 0.000 1.073 10 L CA 1.207 56.086 54.840 0.064 0.000 0.745 10 L CB -0.559 41.557 42.059 0.095 0.000 0.894 10 L HN 0.228 nan 8.230 nan 0.000 0.432 11 N N 0.041 118.780 118.700 0.066 0.000 2.084 11 N HA -0.212 4.085 4.740 -0.739 0.000 0.190 11 N C 1.517 177.051 175.510 0.040 0.000 1.030 11 N CA 1.564 54.648 53.050 0.057 0.000 0.849 11 N CB -0.068 38.454 38.487 0.059 0.000 1.012 11 N HN 0.163 nan 8.380 nan 0.000 0.423 12 D N -0.377 120.043 120.400 0.034 0.000 2.123 12 D HA -0.094 4.103 4.640 -0.739 0.000 0.196 12 D C 1.399 177.712 176.300 0.022 0.000 0.992 12 D CA 1.054 55.069 54.000 0.025 0.000 0.833 12 D CB -0.492 40.321 40.800 0.022 0.000 0.954 12 D HN 0.392 nan 8.370 nan 0.000 0.455 13 N N -0.433 118.282 118.700 0.024 0.000 2.354 13 N HA -0.042 4.255 4.740 -0.739 0.000 0.179 13 N C 1.520 177.042 175.510 0.019 0.000 1.021 13 N CA 0.017 53.079 53.050 0.020 0.000 0.887 13 N CB 0.031 38.530 38.487 0.019 0.000 0.974 13 N HN -0.007 nan 8.380 nan 0.000 0.437 14 L N 1.580 122.818 121.223 0.024 0.000 2.042 14 L HA -0.145 3.752 4.340 -0.739 0.000 0.210 14 L C 1.686 178.566 176.870 0.018 0.000 1.076 14 L CA 1.755 56.608 54.840 0.022 0.000 0.749 14 L CB -0.267 41.808 42.059 0.027 0.000 0.893 14 L HN 0.080 nan 8.230 nan 0.000 0.432 15 K N -1.556 118.855 120.400 0.019 0.000 2.057 15 K HA -0.098 3.779 4.320 -0.739 0.000 0.206 15 K C 1.962 178.569 176.600 0.012 0.000 1.050 15 K CA 1.341 57.637 56.287 0.015 0.000 0.935 15 K CB -0.360 32.150 32.500 0.016 0.000 0.715 15 K HN 0.184 nan 8.250 nan 0.000 0.439 16 V N 2.120 122.041 119.914 0.011 0.000 2.282 16 V HA -0.279 3.398 4.120 -0.739 0.000 0.249 16 V C 2.216 178.314 176.094 0.007 0.000 1.057 16 V CA 1.759 64.064 62.300 0.008 0.000 1.032 16 V CB -0.423 31.404 31.823 0.008 0.000 0.645 16 V HN 0.272 nan 8.190 nan 0.000 0.447 17 I N 0.543 121.117 120.570 0.008 0.000 2.179 17 I HA -0.256 3.471 4.170 -0.739 0.000 0.242 17 I C 2.672 178.792 176.117 0.005 0.000 1.088 17 I CA 2.049 63.353 61.300 0.005 0.000 1.357 17 I CB -0.504 37.500 38.000 0.006 0.000 1.051 17 I HN 0.532 nan 8.210 nan 0.000 0.409 18 E N 1.609 121.813 120.200 0.007 0.000 2.268 18 E HA -0.209 3.698 4.350 -0.739 0.000 0.195 18 E C 1.710 178.313 176.600 0.005 0.000 0.995 18 E CA 0.945 57.348 56.400 0.006 0.000 0.836 18 E CB -0.171 29.533 29.700 0.007 0.000 0.763 18 E HN 0.486 nan 8.360 nan 0.000 0.491 19 K N 0.662 121.065 120.400 0.005 0.000 2.379 19 K HA 0.223 4.100 4.320 -0.739 0.000 0.194 19 K C 0.758 177.360 176.600 0.003 0.000 1.031 19 K CA 0.236 56.526 56.287 0.004 0.000 1.037 19 K CB 0.519 33.021 32.500 0.005 0.000 0.824 19 K HN 0.122 nan 8.250 nan 0.000 0.516 20 A N 1.647 124.468 122.820 0.002 0.000 2.406 20 A HA 0.006 3.883 4.320 -0.739 0.000 0.243 20 A C 0.185 177.769 177.584 0.000 0.000 1.082 20 A CA 0.053 52.090 52.037 0.001 0.000 0.786 20 A CB 0.246 19.246 19.000 0.000 0.000 1.029 20 A HN 0.131 nan 8.150 nan 0.000 0.495 21 D N -0.811 119.589 120.400 -0.001 0.000 2.454 21 D HA 0.061 4.258 4.640 -0.739 0.000 0.219 21 D C 0.135 176.434 176.300 -0.002 0.000 1.081 21 D CA 0.557 54.556 54.000 -0.001 0.000 0.867 21 D CB 0.187 40.986 40.800 -0.001 0.000 1.054 21 D HN 0.803 nan 8.370 nan 0.000 0.500 22 N N -0.735 117.964 118.700 -0.003 0.000 2.571 22 N HA 0.436 4.733 4.740 -0.739 0.000 0.273 22 N C 0.531 176.038 175.510 -0.006 0.000 1.340 22 N CA -0.596 52.451 53.050 -0.004 0.000 0.789 22 N CB 2.216 40.700 38.487 -0.004 0.000 1.514 22 N HN -0.222 nan 8.380 nan 0.000 0.499 23 A N 0.267 123.082 122.820 -0.007 0.000 1.969 23 A HA 0.072 3.949 4.320 -0.739 0.000 0.218 23 A C 2.168 179.745 177.584 -0.013 0.000 1.169 23 A CA 1.699 53.730 52.037 -0.010 0.000 0.635 23 A CB -1.022 17.971 19.000 -0.012 0.000 0.810 23 A HN 0.803 nan 8.150 nan 0.000 0.445 24 A N -0.511 122.302 122.820 -0.011 0.000 1.902 24 A HA -0.203 3.674 4.320 -0.739 0.000 0.217 24 A C 2.107 179.685 177.584 -0.011 0.000 1.181 24 A CA 1.644 53.674 52.037 -0.012 0.000 0.623 24 A CB -0.552 18.442 19.000 -0.010 0.000 0.818 24 A HN 0.622 nan 8.150 nan 0.000 0.443 25 Q N -0.552 119.244 119.800 -0.008 0.000 2.096 25 Q HA -0.129 3.768 4.340 -0.739 0.000 0.204 25 Q C 2.144 178.141 176.000 -0.006 0.000 0.982 25 Q CA 1.807 57.607 55.803 -0.005 0.000 0.850 25 Q CB -0.330 28.406 28.738 -0.003 0.000 0.901 25 Q HN 0.505 nan 8.270 nan 0.000 0.422 26 V N 1.031 120.941 119.914 -0.007 0.000 2.323 26 V HA -0.256 3.421 4.120 -0.739 0.000 0.244 26 V C 2.243 178.329 176.094 -0.012 0.000 1.041 26 V CA 1.887 64.183 62.300 -0.007 0.000 1.025 26 V CB -0.545 31.273 31.823 -0.008 0.000 0.656 26 V HN 0.329 nan 8.190 nan 0.000 0.451 27 K N 0.238 120.628 120.400 -0.018 0.000 2.044 27 K HA -0.271 3.605 4.320 -0.739 0.000 0.210 27 K C 1.837 178.425 176.600 -0.020 0.000 1.049 27 K CA 2.271 58.543 56.287 -0.026 0.000 0.927 27 K CB -0.309 32.171 32.500 -0.032 0.000 0.713 27 K HN 0.424 nan 8.250 nan 0.000 0.443 28 D N 0.245 120.636 120.400 -0.014 0.000 2.123 28 D HA -0.153 4.044 4.640 -0.739 0.000 0.196 28 D C 1.817 178.114 176.300 -0.005 0.000 0.992 28 D CA 1.552 55.547 54.000 -0.010 0.000 0.833 28 D CB -0.310 40.486 40.800 -0.007 0.000 0.954 28 D HN 0.419 nan 8.370 nan 0.000 0.455 29 A N 0.419 123.237 122.820 -0.003 0.000 1.898 29 A HA -0.076 3.801 4.320 -0.739 0.000 0.216 29 A C 2.388 179.974 177.584 0.004 0.000 1.181 29 A CA 0.773 52.811 52.037 0.002 0.000 0.620 29 A CB -0.750 18.252 19.000 0.004 0.000 0.819 29 A HN 0.193 nan 8.150 nan 0.000 0.442 30 L N -0.558 120.665 121.223 0.000 0.000 2.083 30 L HA -0.165 3.732 4.340 -0.739 0.000 0.209 30 L C 2.764 179.636 176.870 0.004 0.000 1.083 30 L CA 1.731 56.573 54.840 0.003 0.000 0.752 30 L CB -0.758 41.298 42.059 -0.005 0.000 0.899 30 L HN 0.355 nan 8.230 nan 0.000 0.433 31 T N -0.627 113.924 114.554 -0.004 0.000 2.746 31 T HA -0.195 3.712 4.350 -0.739 0.000 0.267 31 T C 1.890 176.591 174.700 0.003 0.000 1.039 31 T CA 1.226 63.324 62.100 -0.003 0.000 1.142 31 T CB -0.084 68.778 68.868 -0.010 0.000 0.866 31 T HN 0.287 nan 8.240 nan 0.000 0.444 32 K N 0.625 121.027 120.400 0.003 0.000 2.097 32 K HA 0.066 3.943 4.320 -0.739 0.000 0.206 32 K C 2.371 178.978 176.600 0.011 0.000 1.049 32 K CA 1.150 57.440 56.287 0.005 0.000 0.933 32 K CB -0.210 32.294 32.500 0.006 0.000 0.717 32 K HN 0.342 nan 8.250 nan 0.000 0.442 33 M N 0.056 119.666 119.600 0.017 0.000 2.132 33 M HA -0.150 3.887 4.480 -0.739 0.000 0.263 33 M C 2.396 178.714 176.300 0.030 0.000 1.065 33 M CA 1.392 56.709 55.300 0.028 0.000 1.122 33 M CB -0.226 32.392 32.600 0.031 0.000 1.365 33 M HN 0.102 nan 8.290 nan 0.000 0.411 34 R N 0.654 121.169 120.500 0.026 0.000 2.083 34 R HA -0.167 3.730 4.340 -0.739 0.000 0.237 34 R C 2.163 178.469 176.300 0.011 0.000 1.137 34 R CA 1.882 57.999 56.100 0.028 0.000 0.951 34 R CB -0.310 30.008 30.300 0.030 0.000 0.851 34 R HN 0.358 nan 8.270 nan 0.000 0.434 35 A N 0.576 123.397 122.820 0.002 0.000 1.902 35 A HA -0.104 3.773 4.320 -0.739 0.000 0.217 35 A C 2.346 179.914 177.584 -0.026 0.000 1.181 35 A CA 1.730 53.760 52.037 -0.012 0.000 0.623 35 A CB -0.756 18.238 19.000 -0.009 0.000 0.818 35 A HN 0.564 nan 8.150 nan 0.000 0.443 36 A N -0.323 122.488 122.820 -0.016 0.000 1.930 36 A HA 0.216 4.093 4.320 -0.739 0.000 0.217 36 A C 2.461 180.007 177.584 -0.063 0.000 1.175 36 A CA 1.919 53.940 52.037 -0.025 0.000 0.627 36 A CB -0.862 18.143 19.000 0.007 0.000 0.815 36 A HN 0.999 nan 8.150 nan 0.000 0.443 37 A N -0.355 122.449 122.820 -0.027 0.000 1.897 37 A HA 0.055 3.932 4.320 -0.739 0.000 0.215 37 A C 2.113 179.589 177.584 -0.179 0.000 1.181 37 A CA 1.301 53.320 52.037 -0.030 0.000 0.620 37 A CB -0.519 18.550 19.000 0.114 0.000 0.821 37 A HN 0.447 nan 8.150 nan 0.000 0.443 38 L N -0.684 120.478 121.223 -0.102 0.000 2.141 38 L HA -0.154 3.743 4.340 -0.739 0.000 0.209 38 L C 2.263 179.034 176.870 -0.165 0.000 1.094 38 L CA 1.452 56.226 54.840 -0.110 0.000 0.763 38 L CB -0.382 41.647 42.059 -0.051 0.000 0.908 38 L HN 0.369 nan 8.230 nan 0.000 0.437 39 D N 0.060 120.364 120.400 -0.160 0.000 2.123 39 D HA -0.125 4.072 4.640 -0.739 0.000 0.200 39 D C 2.169 178.327 176.300 -0.237 0.000 0.976 39 D CA 1.274 55.183 54.000 -0.151 0.000 0.831 39 D CB 0.179 40.920 40.800 -0.098 0.000 0.974 39 D HN 0.204 nan 8.370 nan 0.000 0.469 40 A N 0.195 122.778 122.820 -0.395 0.000 2.015 40 A HA -0.166 3.710 4.320 -0.739 0.000 0.219 40 A C 2.096 179.198 177.584 -0.805 0.000 1.163 40 A CA 1.499 53.191 52.037 -0.575 0.000 0.646 40 A CB -0.722 17.818 19.000 -0.767 0.000 0.806 40 A HN 0.374 nan 8.150 nan 0.000 0.448 41 Q N 0.585 119.869 119.800 -0.861 0.000 2.234 41 Q HA -0.226 3.671 4.340 -0.739 0.000 0.206 41 Q C 1.613 177.515 176.000 -0.163 0.000 0.980 41 Q CA 1.958 57.408 55.803 -0.588 0.000 0.869 41 Q CB -0.157 28.409 28.738 -0.286 0.000 0.912 41 Q HN 0.815 nan 8.270 nan 0.000 0.436 42 K N -1.114 119.212 120.400 -0.124 0.000 2.404 42 K HA 0.335 4.211 4.320 -0.739 0.000 0.194 42 K C 0.203 176.822 176.600 0.032 0.000 1.023 42 K CA 0.293 56.566 56.287 -0.023 0.000 1.094 42 K CB 0.409 32.886 32.500 -0.038 0.000 0.841 42 K HN 0.070 nan 8.250 nan 0.000 0.523 43 A N 1.246 124.108 122.820 0.070 0.000 2.351 43 A HA 0.271 4.148 4.320 -0.739 0.000 0.257 43 A C -0.357 177.292 177.584 0.109 0.000 1.087 43 A CA -0.321 51.773 52.037 0.095 0.000 0.798 43 A CB 0.432 19.502 19.000 0.118 0.000 1.033 43 A HN 0.252 nan 8.150 nan 0.000 0.488 44 T N 4.493 119.038 114.554 -0.016 0.000 2.743 44 T HA 0.515 4.422 4.350 -0.739 0.000 0.292 44 T C -2.382 172.204 174.700 -0.190 0.000 0.972 44 T CA -0.714 61.300 62.100 -0.144 0.000 0.967 44 T CB 0.898 69.707 68.868 -0.099 0.000 0.926 44 T HN 0.596 nan 8.240 nan 0.000 0.459 45 P HA 0.271 nan 4.420 nan 0.000 0.274 45 P C -2.232 174.969 177.300 -0.164 0.000 1.237 45 P CA -1.714 61.227 63.100 -0.265 0.000 0.793 45 P CB 0.695 32.103 31.700 -0.486 0.000 0.977 46 P HA -0.154 nan 4.420 nan 0.000 0.216 46 P C 1.185 178.456 177.300 -0.048 0.000 1.153 46 P CA 2.036 65.109 63.100 -0.044 0.000 0.858 46 P CB -0.110 31.583 31.700 -0.012 0.000 0.789 47 K N -0.996 119.381 120.400 -0.038 0.000 2.439 47 K HA 0.041 3.918 4.320 -0.739 0.000 0.197 47 K C 1.422 178.002 176.600 -0.033 0.000 1.041 47 K CA 0.751 57.033 56.287 -0.008 0.000 0.970 47 K CB -0.197 32.334 32.500 0.052 0.000 0.773 47 K HN 0.272 nan 8.250 nan 0.000 0.479 48 L N -0.205 120.947 121.223 -0.118 0.000 2.766 48 L HA 0.117 4.014 4.340 -0.739 0.000 0.242 48 L C 1.508 178.305 176.870 -0.121 0.000 1.136 48 L CA -0.035 54.718 54.840 -0.145 0.000 0.933 48 L CB 0.144 42.025 42.059 -0.298 0.000 1.241 48 L HN 0.081 nan 8.230 nan 0.000 0.522 49 E N 1.427 121.568 120.200 -0.099 0.000 2.130 49 E HA -0.257 3.650 4.350 -0.739 0.000 0.196 49 E C 0.888 177.459 176.600 -0.048 0.000 0.998 49 E CA 1.805 58.163 56.400 -0.071 0.000 0.806 49 E CB 0.036 29.704 29.700 -0.053 0.000 0.738 49 E HN 0.605 nan 8.360 nan 0.000 0.459 50 D N -0.108 120.270 120.400 -0.037 0.000 2.325 50 D HA 0.009 4.206 4.640 -0.739 0.000 0.225 50 D C 0.229 176.518 176.300 -0.019 0.000 1.096 50 D CA 0.175 54.161 54.000 -0.022 0.000 0.844 50 D CB 0.149 40.941 40.800 -0.014 0.000 0.925 50 D HN -0.149 nan 8.370 nan 0.000 0.513 51 K N 0.104 120.487 120.400 -0.028 0.000 2.139 51 K HA 0.327 4.204 4.320 -0.739 0.000 0.243 51 K C 0.011 176.599 176.600 -0.020 0.000 0.983 51 K CA -0.780 55.496 56.287 -0.019 0.000 0.890 51 K CB 1.618 34.104 32.500 -0.023 0.000 1.090 51 K HN 0.039 nan 8.250 nan 0.000 0.445 52 S N 1.318 117.012 115.700 -0.009 0.000 2.560 52 S HA 0.054 4.081 4.470 -0.739 0.000 0.284 52 S C -1.675 172.918 174.600 -0.010 0.000 1.327 52 S CA -0.962 57.234 58.200 -0.007 0.000 1.055 52 S CB 0.324 63.525 63.200 0.000 0.000 0.868 52 S HN 0.224 nan 8.310 nan 0.000 0.506 53 P HA -0.015 nan 4.420 nan 0.000 0.223 53 P C 0.160 177.464 177.300 0.007 0.000 1.144 53 P CA 0.929 64.024 63.100 -0.008 0.000 0.783 53 P CB 0.090 31.786 31.700 -0.006 0.000 0.771 54 D N -1.346 119.060 120.400 0.009 0.000 2.342 54 D HA 0.040 4.236 4.640 -0.739 0.000 0.221 54 D C 0.473 176.785 176.300 0.021 0.000 1.101 54 D CA 0.278 54.286 54.000 0.015 0.000 0.837 54 D CB 0.070 40.873 40.800 0.005 0.000 0.938 54 D HN 0.225 nan 8.370 nan 0.000 0.508 55 S N 0.826 116.541 115.700 0.025 0.000 2.584 55 S HA 0.133 4.160 4.470 -0.739 0.000 0.270 55 S C -1.660 172.984 174.600 0.074 0.000 1.346 55 S CA -0.905 57.317 58.200 0.036 0.000 1.018 55 S CB 1.604 64.820 63.200 0.026 0.000 0.899 55 S HN -0.189 nan 8.310 nan 0.000 0.542 56 P HA -0.058 nan 4.420 nan 0.000 0.218 56 P C 0.985 178.398 177.300 0.188 0.000 1.148 56 P CA 1.113 64.299 63.100 0.145 0.000 0.822 56 P CB -0.003 31.767 31.700 0.116 0.000 0.784 57 E N -1.201 119.080 120.200 0.135 0.000 2.077 57 E HA -0.136 3.771 4.350 -0.739 0.000 0.193 57 E C 1.997 178.571 176.600 -0.043 0.000 0.989 57 E CA 1.225 57.691 56.400 0.111 0.000 0.800 57 E CB -0.773 28.994 29.700 0.111 0.000 0.746 57 E HN 0.122 nan 8.360 nan 0.000 0.452 58 M N -0.103 119.490 119.600 -0.012 0.000 2.175 58 M HA -0.124 3.912 4.480 -0.739 0.000 0.264 58 M C 2.240 178.601 176.300 0.102 0.000 1.063 58 M CA 1.471 56.769 55.300 -0.004 0.000 1.119 58 M CB -0.965 31.632 32.600 -0.006 0.000 1.377 58 M HN 0.322 nan 8.290 nan 0.000 0.415 59 H N -0.419 118.676 119.070 0.042 0.000 2.321 59 H HA -0.197 3.924 4.556 -0.725 0.000 0.300 59 H C 1.491 176.888 175.328 0.114 0.000 1.087 59 H CA 2.251 58.332 56.048 0.056 0.000 1.319 59 H CB 0.045 29.863 29.762 0.092 0.000 1.379 59 H HN 0.325 nan 8.280 nan 0.000 0.501 60 D N -0.324 120.128 120.400 0.085 0.000 2.144 60 D HA -0.164 4.032 4.640 -0.739 0.000 0.200 60 D C 2.247 178.599 176.300 0.087 0.000 0.978 60 D CA 0.813 54.874 54.000 0.102 0.000 0.833 60 D CB -0.500 40.463 40.800 0.272 0.000 0.961 60 D HN 0.310 nan 8.370 nan 0.000 0.470 61 F N 1.356 121.196 119.950 -0.184 0.000 2.095 61 F HA -0.125 4.032 4.527 -0.616 0.000 0.298 61 F C 2.391 178.157 175.800 -0.056 0.000 1.104 61 F CA 1.718 59.566 58.000 -0.254 0.000 1.232 61 F CB -0.301 38.416 39.000 -0.472 0.000 0.987 61 F HN -0.159 nan 8.300 nan 0.000 0.475 62 R N -0.893 119.612 120.500 0.010 0.000 2.096 62 R HA -0.192 3.705 4.340 -0.739 0.000 0.235 62 R C 2.317 178.544 176.300 -0.123 0.000 1.127 62 R CA 1.700 57.779 56.100 -0.035 0.000 0.968 62 R CB -0.636 29.621 30.300 -0.072 0.000 0.861 62 R HN 0.380 nan 8.270 nan 0.000 0.440 63 H N -0.701 118.279 119.070 -0.151 0.000 2.457 63 H HA -0.027 4.079 4.556 -0.750 0.000 0.294 63 H C 1.917 177.146 175.328 -0.164 0.000 1.064 63 H CA 1.328 57.279 56.048 -0.162 0.000 1.330 63 H CB -0.347 29.271 29.762 -0.239 0.000 1.395 63 H HN 0.463 nan 8.280 nan 0.000 0.541 64 G N -0.073 108.638 108.800 -0.148 0.000 2.442 64 G HA2 -0.245 3.272 3.960 -0.739 0.000 0.219 64 G HA3 -0.245 3.272 3.960 -0.739 0.000 0.219 64 G C 1.448 176.107 174.900 -0.401 0.000 1.141 64 G CA 0.548 45.453 45.100 -0.325 0.000 0.763 64 G HN 0.316 nan 8.290 nan 0.000 0.554 65 F N 1.033 120.864 119.950 -0.199 0.000 2.259 65 F HA 0.050 4.475 4.527 -0.170 0.000 0.298 65 F C 2.428 178.179 175.800 -0.082 0.000 1.088 65 F CA 0.857 58.763 58.000 -0.156 0.000 1.358 65 F CB 0.082 38.964 39.000 -0.196 0.000 1.040 65 F HN 0.039 nan 8.300 nan 0.000 0.505 66 D N 0.554 121.014 120.400 0.100 0.000 2.117 66 D HA -0.157 4.040 4.640 -0.739 0.000 0.197 66 D C 2.453 178.779 176.300 0.043 0.000 0.987 66 D CA 1.155 55.205 54.000 0.082 0.000 0.829 66 D CB -0.195 40.687 40.800 0.137 0.000 0.961 66 D HN 0.123 nan 8.370 nan 0.000 0.460 67 I N 0.798 121.373 120.570 0.008 0.000 2.163 67 I HA -0.215 3.512 4.170 -0.739 0.000 0.243 67 I C 2.553 178.665 176.117 -0.009 0.000 1.085 67 I CA 0.679 61.968 61.300 -0.018 0.000 1.347 67 I CB -1.073 36.893 38.000 -0.056 0.000 1.044 67 I HN 0.048 nan 8.210 nan 0.000 0.408 68 L N 0.475 121.686 121.223 -0.020 0.000 2.046 68 L HA -0.148 3.749 4.340 -0.739 0.000 0.208 68 L C 2.504 179.404 176.870 0.051 0.000 1.077 68 L CA 1.561 56.403 54.840 0.003 0.000 0.747 68 L CB -0.492 41.569 42.059 0.002 0.000 0.896 68 L HN -0.042 nan 8.230 nan 0.000 0.432 69 V N -0.138 119.820 119.914 0.073 0.000 2.343 69 V HA -0.212 3.465 4.120 -0.739 0.000 0.247 69 V C 2.591 178.737 176.094 0.086 0.000 1.051 69 V CA 1.763 64.109 62.300 0.078 0.000 1.036 69 V CB -1.546 30.319 31.823 0.069 0.000 0.654 69 V HN 0.635 nan 8.190 nan 0.000 0.451 70 G N -1.075 107.761 108.800 0.061 0.000 2.440 70 G HA2 -0.287 3.230 3.960 -0.739 0.000 0.218 70 G HA3 -0.287 3.230 3.960 -0.739 0.000 0.218 70 G C 1.514 176.487 174.900 0.120 0.000 1.154 70 G CA 0.871 46.009 45.100 0.064 0.000 0.767 70 G HN 0.551 nan 8.290 nan 0.000 0.552 71 Q N -0.418 119.429 119.800 0.078 0.000 2.172 71 Q HA 0.147 4.044 4.340 -0.739 0.000 0.200 71 Q C 2.565 178.611 176.000 0.078 0.000 0.964 71 Q CA 0.514 56.358 55.803 0.068 0.000 0.855 71 Q CB -0.090 28.666 28.738 0.029 0.000 0.918 71 Q HN 0.514 nan 8.270 nan 0.000 0.444 72 I N 0.412 121.031 120.570 0.082 0.000 2.226 72 I HA -0.323 3.404 4.170 -0.739 0.000 0.245 72 I C 2.604 178.778 176.117 0.095 0.000 1.100 72 I CA 1.212 62.556 61.300 0.073 0.000 1.374 72 I CB -0.464 37.575 38.000 0.066 0.000 1.057 72 I HN 0.401 nan 8.210 nan 0.000 0.413 73 H N 1.432 120.535 119.070 0.054 0.000 2.319 73 H HA -0.228 3.883 4.556 -0.743 0.000 0.297 73 H C 1.558 176.979 175.328 0.155 0.000 1.097 73 H CA 2.330 58.435 56.048 0.095 0.000 1.285 73 H CB -0.070 29.753 29.762 0.101 0.000 1.368 73 H HN 0.296 nan 8.280 nan 0.000 0.495 74 D N 0.609 121.073 120.400 0.107 0.000 2.144 74 D HA -0.065 4.132 4.640 -0.739 0.000 0.199 74 D C 2.330 178.633 176.300 0.005 0.000 0.984 74 D CA 1.295 55.315 54.000 0.032 0.000 0.834 74 D CB -0.552 40.299 40.800 0.085 0.000 0.955 74 D HN 0.515 nan 8.370 nan 0.000 0.465 75 A N 0.580 123.409 122.820 0.014 0.000 1.933 75 A HA -0.127 3.749 4.320 -0.739 0.000 0.218 75 A C 2.065 179.637 177.584 -0.020 0.000 1.175 75 A CA 0.820 52.859 52.037 0.003 0.000 0.628 75 A CB -0.590 18.415 19.000 0.009 0.000 0.814 75 A HN 0.193 nan 8.150 nan 0.000 0.444 76 L N -0.555 120.638 121.223 -0.050 0.000 2.093 76 L HA -0.140 3.756 4.340 -0.739 0.000 0.208 76 L C 2.303 179.082 176.870 -0.153 0.000 1.085 76 L CA 1.900 56.679 54.840 -0.102 0.000 0.755 76 L CB -1.074 40.910 42.059 -0.126 0.000 0.904 76 L HN 0.512 nan 8.230 nan 0.000 0.435 77 H N -0.775 118.179 119.070 -0.193 0.000 2.352 77 H HA -0.121 3.991 4.556 -0.741 0.000 0.299 77 H C 2.298 177.571 175.328 -0.091 0.000 1.097 77 H CA 1.986 57.935 56.048 -0.166 0.000 1.311 77 H CB -0.009 29.616 29.762 -0.229 0.000 1.377 77 H HN 0.315 nan 8.280 nan 0.000 0.504 78 L N 0.019 121.266 121.223 0.041 0.000 2.046 78 L HA -0.165 3.732 4.340 -0.739 0.000 0.208 78 L C 2.950 179.819 176.870 -0.003 0.000 1.077 78 L CA 1.018 55.867 54.840 0.016 0.000 0.747 78 L CB -0.485 41.579 42.059 0.008 0.000 0.896 78 L HN 0.205 nan 8.230 nan 0.000 0.432 79 A N 0.147 122.955 122.820 -0.019 0.000 1.933 79 A HA -0.216 3.660 4.320 -0.739 0.000 0.218 79 A C 1.997 179.562 177.584 -0.032 0.000 1.175 79 A CA 1.933 53.954 52.037 -0.025 0.000 0.628 79 A CB -0.806 18.175 19.000 -0.031 0.000 0.814 79 A HN 0.541 nan 8.150 nan 0.000 0.444 80 N N -0.371 118.298 118.700 -0.053 0.000 2.289 80 N HA -0.134 4.162 4.740 -0.739 0.000 0.184 80 N C 1.241 176.737 175.510 -0.023 0.000 1.016 80 N CA 1.031 54.048 53.050 -0.055 0.000 0.872 80 N CB -0.127 38.297 38.487 -0.106 0.000 0.973 80 N HN 0.614 nan 8.380 nan 0.000 0.433 81 E N -0.008 120.189 120.200 -0.006 0.000 2.482 81 E HA -0.000 3.907 4.350 -0.739 0.000 0.196 81 E C 1.004 177.603 176.600 -0.001 0.000 1.047 81 E CA 0.158 56.561 56.400 0.004 0.000 0.869 81 E CB 0.150 29.858 29.700 0.014 0.000 0.836 81 E HN 0.438 nan 8.360 nan 0.000 0.520 82 G N 2.298 111.093 108.800 -0.007 0.000 2.143 82 G HA2 -0.319 3.198 3.960 -0.739 0.000 0.249 82 G HA3 -0.319 3.198 3.960 -0.739 0.000 0.249 82 G C 0.108 175.005 174.900 -0.004 0.000 0.981 82 G CA 0.103 45.199 45.100 -0.007 0.000 0.665 82 G HN 0.190 nan 8.290 nan 0.000 0.528 83 K N 1.046 121.444 120.400 -0.003 0.000 2.187 83 K HA 0.453 4.330 4.320 -0.739 0.000 0.242 83 K C 1.741 178.339 176.600 -0.003 0.000 1.179 83 K CA -0.281 56.005 56.287 -0.001 0.000 1.097 83 K CB 0.966 33.467 32.500 0.001 0.000 1.634 83 K HN 0.136 nan 8.250 nan 0.000 0.335 84 V N 2.006 121.918 119.914 -0.003 0.000 2.233 84 V HA -0.319 3.358 4.120 -0.739 0.000 0.247 84 V C 2.134 178.227 176.094 -0.002 0.000 1.050 84 V CA 1.718 64.016 62.300 -0.003 0.000 1.010 84 V CB -0.252 31.569 31.823 -0.003 0.000 0.637 84 V HN 0.638 nan 8.190 nan 0.000 0.444 85 K N -0.450 119.949 120.400 -0.001 0.000 2.097 85 K HA -0.182 3.695 4.320 -0.739 0.000 0.206 85 K C 2.161 178.761 176.600 -0.000 0.000 1.049 85 K CA 1.566 57.853 56.287 -0.000 0.000 0.933 85 K CB -0.189 32.311 32.500 -0.000 0.000 0.717 85 K HN 0.585 nan 8.250 nan 0.000 0.442 86 E N 0.438 120.638 120.200 -0.000 0.000 2.072 86 E HA -0.161 3.746 4.350 -0.739 0.000 0.191 86 E C 2.056 178.656 176.600 0.001 0.000 0.985 86 E CA 0.953 57.353 56.400 0.000 0.000 0.801 86 E CB -0.067 29.633 29.700 0.001 0.000 0.750 86 E HN 0.296 nan 8.360 nan 0.000 0.452 87 A N 1.395 124.215 122.820 -0.000 0.000 1.902 87 A HA -0.246 3.631 4.320 -0.739 0.000 0.217 87 A C 2.067 179.651 177.584 0.000 0.000 1.181 87 A CA 1.346 53.382 52.037 -0.001 0.000 0.623 87 A CB -0.431 18.566 19.000 -0.005 0.000 0.818 87 A HN 0.171 nan 8.150 nan 0.000 0.443 88 Q N -0.628 119.172 119.800 0.000 0.000 2.084 88 Q HA -0.123 3.774 4.340 -0.739 0.000 0.202 88 Q C 2.424 178.425 176.000 0.002 0.000 0.978 88 Q CA 1.397 57.201 55.803 0.001 0.000 0.844 88 Q CB -0.405 28.334 28.738 0.001 0.000 0.898 88 Q HN 0.689 nan 8.270 nan 0.000 0.426 89 A N 1.085 123.906 122.820 0.002 0.000 1.933 89 A HA -0.144 3.732 4.320 -0.739 0.000 0.218 89 A C 2.280 179.865 177.584 0.002 0.000 1.175 89 A CA 1.636 53.673 52.037 0.001 0.000 0.628 89 A CB -0.740 18.261 19.000 0.001 0.000 0.814 89 A HN 0.406 nan 8.150 nan 0.000 0.444 90 A N -0.169 122.653 122.820 0.003 0.000 1.898 90 A HA 0.202 4.079 4.320 -0.739 0.000 0.216 90 A C 2.518 180.106 177.584 0.005 0.000 1.181 90 A CA 1.976 54.016 52.037 0.004 0.000 0.620 90 A CB -1.048 17.956 19.000 0.007 0.000 0.819 90 A HN 1.054 nan 8.150 nan 0.000 0.442 91 A N 0.066 122.889 122.820 0.006 0.000 1.908 91 A HA -0.193 3.683 4.320 -0.739 0.000 0.218 91 A C 1.956 179.543 177.584 0.005 0.000 1.181 91 A CA 2.281 54.323 52.037 0.007 0.000 0.627 91 A CB -0.551 18.453 19.000 0.007 0.000 0.818 91 A HN 0.594 nan 8.150 nan 0.000 0.445 92 E N 0.340 120.543 120.200 0.004 0.000 2.085 92 E HA -0.245 3.662 4.350 -0.739 0.000 0.194 92 E C 1.945 178.545 176.600 -0.000 0.000 0.994 92 E CA 2.068 58.470 56.400 0.003 0.000 0.801 92 E CB -0.461 29.240 29.700 0.003 0.000 0.743 92 E HN 0.716 nan 8.360 nan 0.000 0.453 93 Q N -0.437 119.361 119.800 -0.002 0.000 2.472 93 Q HA 0.062 3.959 4.340 -0.739 0.000 0.208 93 Q C 2.042 178.035 176.000 -0.012 0.000 0.958 93 Q CA 0.435 56.234 55.803 -0.007 0.000 0.932 93 Q CB 0.010 28.745 28.738 -0.005 0.000 1.007 93 Q HN 0.371 nan 8.270 nan 0.000 0.508 94 L N 0.398 121.615 121.223 -0.009 0.000 2.191 94 L HA -0.212 3.685 4.340 -0.739 0.000 0.212 94 L C 2.008 178.859 176.870 -0.033 0.000 1.103 94 L CA 1.083 55.913 54.840 -0.018 0.000 0.769 94 L CB -0.360 41.695 42.059 -0.006 0.000 0.908 94 L HN 0.153 nan 8.230 nan 0.000 0.438 95 K N -0.385 120.002 120.400 -0.022 0.000 2.152 95 K HA -0.160 3.716 4.320 -0.739 0.000 0.206 95 K C 2.034 178.606 176.600 -0.045 0.000 1.048 95 K CA 1.768 58.040 56.287 -0.025 0.000 0.933 95 K CB -0.372 32.126 32.500 -0.005 0.000 0.721 95 K HN 0.317 nan 8.250 nan 0.000 0.447 96 T N 0.671 115.199 114.554 -0.042 0.000 2.788 96 T HA -0.119 3.787 4.350 -0.739 0.000 0.268 96 T C 1.901 176.551 174.700 -0.082 0.000 1.044 96 T CA 1.742 63.812 62.100 -0.050 0.000 1.139 96 T CB -0.262 68.583 68.868 -0.038 0.000 0.867 96 T HN 0.291 nan 8.240 nan 0.000 0.454 97 T N 1.314 115.812 114.554 -0.093 0.000 2.812 97 T HA -0.085 3.822 4.350 -0.739 0.000 0.264 97 T C 2.376 176.947 174.700 -0.215 0.000 1.042 97 T CA 1.121 63.142 62.100 -0.133 0.000 1.140 97 T CB -0.666 68.135 68.868 -0.111 0.000 0.870 97 T HN 0.481 nan 8.240 nan 0.000 0.445 98 C N 2.057 121.224 119.300 -0.222 0.000 2.398 98 C HA -0.120 3.897 4.460 -0.739 0.000 0.276 98 C C 2.624 177.276 174.990 -0.563 0.000 1.222 98 C CA 0.648 59.426 59.018 -0.399 0.000 1.746 98 C CB -1.578 26.027 27.740 -0.224 0.000 2.039 98 C HN 0.645 nan 8.230 nan 0.000 0.470 99 N N 1.208 119.762 118.700 -0.244 0.000 2.142 99 N HA -0.072 4.225 4.740 -0.739 0.000 0.186 99 N C 1.953 177.397 175.510 -0.110 0.000 1.023 99 N CA 1.137 54.121 53.050 -0.111 0.000 0.852 99 N CB -0.247 38.221 38.487 -0.032 0.000 0.998 99 N HN 0.541 nan 8.380 nan 0.000 0.424 100 A N 0.639 123.380 122.820 -0.133 0.000 1.908 100 A HA -0.216 3.660 4.320 -0.739 0.000 0.218 100 A C 2.527 180.033 177.584 -0.129 0.000 1.181 100 A CA 1.279 53.247 52.037 -0.114 0.000 0.627 100 A CB -1.175 17.760 19.000 -0.108 0.000 0.818 100 A HN 0.554 nan 8.150 nan 0.000 0.445 101 C N -0.917 118.279 119.300 -0.174 0.000 2.466 101 C HA -0.045 3.972 4.460 -0.739 0.000 0.278 101 C C 2.543 177.570 174.990 0.061 0.000 1.288 101 C CA 1.215 60.186 59.018 -0.078 0.000 1.722 101 C CB -1.592 26.029 27.740 -0.199 0.000 2.017 101 C HN 0.750 nan 8.230 nan 0.000 0.488 102 H N -0.598 118.481 119.070 0.014 0.000 2.352 102 H HA -0.198 3.971 4.556 -0.645 0.000 0.299 102 H C 2.293 177.615 175.328 -0.010 0.000 1.097 102 H CA 1.806 57.875 56.048 0.036 0.000 1.311 102 H CB -0.110 29.667 29.762 0.026 0.000 1.377 102 H HN 0.435 nan 8.280 nan 0.000 0.504 103 Q N 1.296 121.135 119.800 0.065 0.000 2.124 103 Q HA -0.120 3.777 4.340 -0.739 0.000 0.202 103 Q C 1.818 177.757 176.000 -0.101 0.000 0.977 103 Q CA 1.550 57.344 55.803 -0.015 0.000 0.850 103 Q CB 0.157 28.870 28.738 -0.041 0.000 0.901 103 Q HN 0.360 nan 8.270 nan 0.000 0.429 104 K N -1.700 118.554 120.400 -0.244 0.000 2.076 104 K HA -0.054 3.823 4.320 -0.739 0.000 0.204 104 K C 0.995 177.298 176.600 -0.494 0.000 1.051 104 K CA 1.236 57.175 56.287 -0.581 0.000 0.949 104 K CB 0.204 31.970 32.500 -1.225 0.000 0.726 104 K HN 0.325 nan 8.250 nan 0.000 0.443 105 Y N -0.766 119.607 120.300 0.121 0.000 2.563 105 Y HA 0.225 4.307 4.550 -0.780 0.000 0.250 105 Y C 0.901 176.869 175.900 0.114 0.000 1.126 105 Y CA -0.829 57.346 58.100 0.125 0.000 1.231 105 Y CB 0.863 39.463 38.460 0.233 0.000 1.288 105 Y HN -0.129 nan 8.280 nan 0.000 0.537 106 R N 0.000 120.635 120.500 0.225 0.000 2.786 106 R HA 0.000 3.897 4.340 -0.739 0.000 0.208 106 R CA 0.000 56.182 56.100 0.137 0.000 0.921 106 R CB 0.000 30.342 30.300 0.070 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535