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 3nmi_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMCD FAAGFAILVG QIDDALKLAN 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 52.031 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 D N -0.234 120.165 120.400 -0.000 0.000 2.423 2 D HA 0.412 5.049 4.640 -0.005 0.000 0.255 2 D C 1.105 177.414 176.300 0.016 0.000 1.174 2 D CA -0.538 53.466 54.000 0.006 0.000 1.008 2 D CB 0.430 41.236 40.800 0.009 0.000 1.101 2 D HN 0.504 nan 8.370 nan 0.000 0.516 3 L N 0.196 121.439 121.223 0.033 0.000 2.012 3 L HA -0.168 4.169 4.340 -0.005 0.000 0.210 3 L C 2.094 179.008 176.870 0.072 0.000 1.073 3 L CA 1.938 56.818 54.840 0.066 0.000 0.748 3 L CB -0.931 41.196 42.059 0.113 0.000 0.891 3 L HN 0.540 nan 8.230 nan 0.000 0.431 4 E N -0.538 119.696 120.200 0.057 0.000 2.048 4 E HA -0.280 4.066 4.350 -0.005 0.000 0.202 4 E C 1.829 178.452 176.600 0.040 0.000 1.021 4 E CA 1.703 58.130 56.400 0.047 0.000 0.825 4 E CB -0.247 29.471 29.700 0.030 0.000 0.756 4 E HN 0.576 nan 8.360 nan 0.000 0.454 5 D N 0.306 120.722 120.400 0.028 0.000 2.123 5 D HA -0.148 4.488 4.640 -0.005 0.000 0.196 5 D C 1.668 177.983 176.300 0.025 0.000 0.992 5 D CA 0.787 54.800 54.000 0.021 0.000 0.833 5 D CB -0.491 40.317 40.800 0.012 0.000 0.954 5 D HN 0.121 nan 8.370 nan 0.000 0.455 6 N N 0.239 118.953 118.700 0.024 0.000 2.069 6 N HA -0.112 4.625 4.740 -0.005 0.000 0.191 6 N C 1.824 177.366 175.510 0.054 0.000 1.031 6 N CA 0.797 53.860 53.050 0.021 0.000 0.852 6 N CB -0.230 38.252 38.487 -0.008 0.000 1.018 6 N HN 0.163 nan 8.380 nan 0.000 0.423 7 M N 1.090 120.741 119.600 0.085 0.000 2.149 7 M HA -0.122 4.355 4.480 -0.005 0.000 0.261 7 M C 2.080 178.429 176.300 0.081 0.000 1.064 7 M CA 1.097 56.467 55.300 0.116 0.000 1.102 7 M CB -1.125 31.554 32.600 0.133 0.000 1.369 7 M HN 0.266 nan 8.290 nan 0.000 0.408 8 E N -0.282 119.951 120.200 0.055 0.000 2.085 8 E HA -0.166 4.180 4.350 -0.005 0.000 0.194 8 E C 1.670 178.293 176.600 0.038 0.000 0.994 8 E CA 1.915 58.339 56.400 0.040 0.000 0.801 8 E CB 0.148 29.865 29.700 0.028 0.000 0.743 8 E HN 0.443 nan 8.360 nan 0.000 0.453 9 T N 1.162 115.737 114.554 0.035 0.000 2.777 9 T HA -0.094 4.253 4.350 -0.005 0.000 0.266 9 T C 1.850 176.572 174.700 0.036 0.000 1.040 9 T CA 1.052 63.169 62.100 0.028 0.000 1.141 9 T CB -0.143 68.737 68.868 0.020 0.000 0.868 9 T HN 0.145 nan 8.240 nan 0.000 0.444 10 L N 0.976 122.230 121.223 0.052 0.000 2.017 10 L HA -0.117 4.220 4.340 -0.005 0.000 0.208 10 L C 2.640 179.543 176.870 0.055 0.000 1.073 10 L CA 1.310 56.186 54.840 0.060 0.000 0.745 10 L CB -0.578 41.535 42.059 0.091 0.000 0.894 10 L HN 0.247 nan 8.230 nan 0.000 0.432 11 N N 0.022 118.759 118.700 0.062 0.000 2.084 11 N HA -0.204 4.533 4.740 -0.005 0.000 0.190 11 N C 1.494 177.026 175.510 0.037 0.000 1.030 11 N CA 1.491 54.574 53.050 0.054 0.000 0.849 11 N CB -0.026 38.495 38.487 0.057 0.000 1.012 11 N HN 0.161 nan 8.380 nan 0.000 0.423 12 D N -0.113 120.306 120.400 0.031 0.000 2.133 12 D HA -0.135 4.501 4.640 -0.005 0.000 0.195 12 D C 1.365 177.677 176.300 0.021 0.000 0.997 12 D CA 0.924 54.938 54.000 0.023 0.000 0.840 12 D CB -0.379 40.433 40.800 0.020 0.000 0.947 12 D HN 0.384 nan 8.370 nan 0.000 0.452 13 N N -0.046 118.668 118.700 0.022 0.000 2.376 13 N HA -0.054 4.683 4.740 -0.005 0.000 0.177 13 N C 1.782 177.302 175.510 0.017 0.000 1.024 13 N CA -0.018 53.042 53.050 0.018 0.000 0.893 13 N CB 0.101 38.599 38.487 0.018 0.000 0.980 13 N HN 0.079 nan 8.380 nan 0.000 0.439 14 L N 2.287 123.523 121.223 0.021 0.000 2.042 14 L HA -0.156 4.181 4.340 -0.005 0.000 0.210 14 L C 2.064 178.943 176.870 0.016 0.000 1.076 14 L CA 1.737 56.588 54.840 0.019 0.000 0.749 14 L CB -0.509 41.565 42.059 0.024 0.000 0.893 14 L HN 0.011 nan 8.230 nan 0.000 0.432 15 K N -1.594 118.816 120.400 0.017 0.000 2.026 15 K HA -0.130 4.187 4.320 -0.005 0.000 0.208 15 K C 1.956 178.563 176.600 0.011 0.000 1.048 15 K CA 1.436 57.732 56.287 0.014 0.000 0.929 15 K CB -0.340 32.169 32.500 0.015 0.000 0.713 15 K HN 0.153 nan 8.250 nan 0.000 0.439 16 V N 1.780 121.700 119.914 0.011 0.000 2.332 16 V HA -0.271 3.846 4.120 -0.005 0.000 0.248 16 V C 2.140 178.239 176.094 0.008 0.000 1.055 16 V CA 1.749 64.055 62.300 0.009 0.000 1.038 16 V CB -0.427 31.402 31.823 0.009 0.000 0.651 16 V HN 0.297 nan 8.190 nan 0.000 0.450 17 I N -0.270 120.305 120.570 0.008 0.000 2.286 17 I HA -0.236 3.931 4.170 -0.005 0.000 0.248 17 I C 2.473 178.593 176.117 0.006 0.000 1.115 17 I CA 1.540 62.844 61.300 0.007 0.000 1.392 17 I CB -0.358 37.646 38.000 0.007 0.000 1.065 17 I HN 0.394 nan 8.210 nan 0.000 0.418 18 E N 0.803 121.007 120.200 0.007 0.000 2.204 18 E HA -0.189 4.157 4.350 -0.005 0.000 0.194 18 E C 2.029 178.632 176.600 0.005 0.000 0.989 18 E CA 0.914 57.317 56.400 0.006 0.000 0.824 18 E CB 0.086 29.791 29.700 0.007 0.000 0.756 18 E HN 0.485 nan 8.360 nan 0.000 0.477 19 K N 0.860 121.264 120.400 0.006 0.000 2.186 19 K HA 0.123 4.440 4.320 -0.005 0.000 0.202 19 K C 0.969 177.571 176.600 0.004 0.000 1.052 19 K CA 0.373 56.663 56.287 0.005 0.000 0.965 19 K CB 0.049 32.552 32.500 0.005 0.000 0.746 19 K HN -0.011 nan 8.250 nan 0.000 0.457 20 A N 2.217 125.040 122.820 0.004 0.000 2.614 20 A HA -0.138 4.179 4.320 -0.005 0.000 0.231 20 A C 0.373 177.959 177.584 0.003 0.000 1.076 20 A CA 0.567 52.606 52.037 0.004 0.000 0.767 20 A CB 0.104 19.106 19.000 0.004 0.000 1.012 20 A HN 0.226 nan 8.150 nan 0.000 0.512 21 D N -0.365 120.036 120.400 0.003 0.000 2.394 21 D HA 0.049 4.686 4.640 -0.005 0.000 0.226 21 D C 0.152 176.454 176.300 0.002 0.000 0.990 21 D CA 1.187 55.189 54.000 0.002 0.000 0.902 21 D CB 0.004 40.805 40.800 0.002 0.000 1.038 21 D HN 0.788 nan 8.370 nan 0.000 0.499 22 N N -0.863 117.838 118.700 0.002 0.000 2.509 22 N HA 0.455 5.192 4.740 -0.005 0.000 0.280 22 N C 0.371 175.882 175.510 0.002 0.000 1.306 22 N CA -0.588 52.463 53.050 0.002 0.000 0.782 22 N CB 1.283 39.770 38.487 0.002 0.000 1.493 22 N HN -0.191 nan 8.380 nan 0.000 0.498 23 A N -0.185 122.636 122.820 0.002 0.000 1.969 23 A HA 0.088 4.405 4.320 -0.005 0.000 0.218 23 A C 2.028 179.613 177.584 0.002 0.000 1.169 23 A CA 1.759 53.797 52.037 0.002 0.000 0.635 23 A CB -1.431 17.570 19.000 0.001 0.000 0.810 23 A HN 0.832 nan 8.150 nan 0.000 0.445 24 A N -0.800 122.021 122.820 0.002 0.000 1.930 24 A HA -0.166 4.151 4.320 -0.005 0.000 0.217 24 A C 2.103 179.688 177.584 0.002 0.000 1.175 24 A CA 1.596 53.634 52.037 0.002 0.000 0.627 24 A CB -0.465 18.536 19.000 0.002 0.000 0.815 24 A HN 0.614 nan 8.150 nan 0.000 0.443 25 Q N -0.603 119.198 119.800 0.003 0.000 2.084 25 Q HA -0.106 4.231 4.340 -0.005 0.000 0.202 25 Q C 2.129 178.131 176.000 0.004 0.000 0.978 25 Q CA 1.711 57.516 55.803 0.003 0.000 0.844 25 Q CB -0.262 28.478 28.738 0.003 0.000 0.898 25 Q HN 0.481 nan 8.270 nan 0.000 0.426 26 V N 1.330 121.246 119.914 0.003 0.000 2.307 26 V HA -0.275 3.842 4.120 -0.005 0.000 0.245 26 V C 2.292 178.389 176.094 0.004 0.000 1.045 26 V CA 1.877 64.179 62.300 0.004 0.000 1.024 26 V CB -0.608 31.216 31.823 0.003 0.000 0.651 26 V HN 0.367 nan 8.190 nan 0.000 0.449 27 K N 0.521 120.923 120.400 0.003 0.000 2.009 27 K HA -0.318 3.999 4.320 -0.005 0.000 0.210 27 K C 1.954 178.556 176.600 0.003 0.000 1.049 27 K CA 2.571 58.859 56.287 0.003 0.000 0.929 27 K CB -0.478 32.023 32.500 0.002 0.000 0.714 27 K HN 0.521 nan 8.250 nan 0.000 0.440 28 D N -0.151 120.251 120.400 0.003 0.000 2.123 28 D HA -0.145 4.491 4.640 -0.005 0.000 0.196 28 D C 1.738 178.040 176.300 0.004 0.000 0.992 28 D CA 1.755 55.757 54.000 0.003 0.000 0.833 28 D CB -0.070 40.732 40.800 0.003 0.000 0.954 28 D HN 0.379 nan 8.370 nan 0.000 0.455 29 A N 0.029 122.852 122.820 0.005 0.000 1.873 29 A HA -0.056 4.261 4.320 -0.005 0.000 0.215 29 A C 2.450 180.039 177.584 0.008 0.000 1.186 29 A CA 1.058 53.099 52.037 0.007 0.000 0.616 29 A CB -0.900 18.104 19.000 0.008 0.000 0.823 29 A HN 0.363 nan 8.150 nan 0.000 0.442 30 L N -0.497 120.730 121.223 0.007 0.000 2.042 30 L HA -0.186 4.151 4.340 -0.005 0.000 0.210 30 L C 2.712 179.586 176.870 0.007 0.000 1.076 30 L CA 1.867 56.712 54.840 0.008 0.000 0.749 30 L CB -0.748 41.314 42.059 0.006 0.000 0.893 30 L HN 0.372 nan 8.230 nan 0.000 0.432 31 T N -0.933 113.624 114.554 0.005 0.000 2.951 31 T HA -0.126 4.221 4.350 -0.005 0.000 0.268 31 T C 1.812 176.513 174.700 0.003 0.000 1.073 31 T CA 0.916 63.018 62.100 0.003 0.000 1.134 31 T CB -0.026 68.843 68.868 0.002 0.000 0.884 31 T HN 0.317 nan 8.240 nan 0.000 0.479 32 K N 0.946 121.349 120.400 0.004 0.000 2.097 32 K HA 0.116 4.432 4.320 -0.005 0.000 0.205 32 K C 2.263 178.867 176.600 0.006 0.000 1.050 32 K CA 1.038 57.328 56.287 0.004 0.000 0.938 32 K CB -0.204 32.299 32.500 0.006 0.000 0.718 32 K HN 0.321 nan 8.250 nan 0.000 0.442 33 M N 0.241 119.848 119.600 0.011 0.000 2.132 33 M HA -0.119 4.358 4.480 -0.005 0.000 0.263 33 M C 2.379 178.688 176.300 0.015 0.000 1.065 33 M CA 1.360 56.671 55.300 0.018 0.000 1.122 33 M CB -0.197 32.416 32.600 0.022 0.000 1.365 33 M HN 0.077 nan 8.290 nan 0.000 0.411 34 R N 0.475 120.981 120.500 0.010 0.000 2.103 34 R HA -0.189 4.148 4.340 -0.005 0.000 0.242 34 R C 2.168 178.464 176.300 -0.006 0.000 1.142 34 R CA 1.842 57.946 56.100 0.006 0.000 0.960 34 R CB -0.292 30.010 30.300 0.004 0.000 0.858 34 R HN 0.400 nan 8.270 nan 0.000 0.439 35 A N 0.465 123.280 122.820 -0.009 0.000 1.877 35 A HA -0.112 4.205 4.320 -0.005 0.000 0.216 35 A C 2.337 179.901 177.584 -0.033 0.000 1.186 35 A CA 1.694 53.719 52.037 -0.020 0.000 0.620 35 A CB -0.817 18.175 19.000 -0.014 0.000 0.822 35 A HN 0.514 nan 8.150 nan 0.000 0.443 36 A N -0.235 122.572 122.820 -0.022 0.000 1.940 36 A HA 0.129 4.446 4.320 -0.005 0.000 0.219 36 A C 2.475 180.013 177.584 -0.076 0.000 1.176 36 A CA 2.207 54.225 52.037 -0.031 0.000 0.631 36 A CB -0.931 18.071 19.000 0.002 0.000 0.814 36 A HN 1.047 nan 8.150 nan 0.000 0.446 37 A N -0.319 122.471 122.820 -0.049 0.000 1.897 37 A HA 0.044 4.361 4.320 -0.005 0.000 0.215 37 A C 2.150 179.613 177.584 -0.201 0.000 1.181 37 A CA 1.329 53.324 52.037 -0.071 0.000 0.620 37 A CB -0.564 18.476 19.000 0.066 0.000 0.821 37 A HN 0.459 nan 8.150 nan 0.000 0.443 38 L N -0.640 120.516 121.223 -0.113 0.000 2.046 38 L HA -0.205 4.132 4.340 -0.005 0.000 0.208 38 L C 2.369 179.144 176.870 -0.160 0.000 1.077 38 L CA 1.815 56.587 54.840 -0.113 0.000 0.747 38 L CB -0.579 41.445 42.059 -0.058 0.000 0.896 38 L HN 0.388 nan 8.230 nan 0.000 0.432 39 D N -0.099 120.211 120.400 -0.149 0.000 2.144 39 D HA -0.135 4.502 4.640 -0.005 0.000 0.200 39 D C 2.147 178.319 176.300 -0.214 0.000 0.978 39 D CA 1.229 55.147 54.000 -0.137 0.000 0.833 39 D CB 0.154 40.901 40.800 -0.089 0.000 0.961 39 D HN 0.241 nan 8.370 nan 0.000 0.470 40 A N 0.094 122.695 122.820 -0.365 0.000 1.969 40 A HA -0.164 4.153 4.320 -0.005 0.000 0.218 40 A C 2.074 179.183 177.584 -0.791 0.000 1.169 40 A CA 1.358 53.063 52.037 -0.553 0.000 0.635 40 A CB -0.734 17.831 19.000 -0.725 0.000 0.810 40 A HN 0.360 nan 8.150 nan 0.000 0.445 41 Q N -0.483 118.804 119.800 -0.856 0.000 2.508 41 Q HA -0.132 4.205 4.340 -0.005 0.000 0.214 41 Q C 1.167 177.095 176.000 -0.119 0.000 0.979 41 Q CA 1.421 56.922 55.803 -0.503 0.000 0.911 41 Q CB -0.064 28.544 28.738 -0.217 0.000 0.969 41 Q HN 0.632 nan 8.270 nan 0.000 0.504 42 K N -0.790 119.543 120.400 -0.113 0.000 2.353 42 K HA 0.244 4.560 4.320 -0.005 0.000 0.195 42 K C -0.033 176.584 176.600 0.029 0.000 1.031 42 K CA 0.181 56.456 56.287 -0.019 0.000 1.079 42 K CB 0.864 33.341 32.500 -0.039 0.000 0.857 42 K HN 0.123 nan 8.250 nan 0.000 0.535 43 A N 0.740 123.600 122.820 0.068 0.000 2.286 43 A HA 0.371 4.688 4.320 -0.005 0.000 0.286 43 A C -0.263 177.372 177.584 0.086 0.000 1.097 43 A CA -0.190 51.899 52.037 0.087 0.000 0.821 43 A CB 0.575 19.638 19.000 0.105 0.000 1.076 43 A HN 0.067 nan 8.150 nan 0.000 0.490 44 T N 4.078 118.611 114.554 -0.036 0.000 2.756 44 T HA 0.535 4.882 4.350 -0.005 0.000 0.290 44 T C -2.433 172.146 174.700 -0.202 0.000 0.985 44 T CA -0.721 61.270 62.100 -0.182 0.000 0.955 44 T CB 0.966 69.757 68.868 -0.129 0.000 0.930 44 T HN 0.601 nan 8.240 nan 0.000 0.451 45 P HA 0.282 nan 4.420 nan 0.000 0.274 45 P C -2.235 174.979 177.300 -0.143 0.000 1.237 45 P CA -1.673 61.304 63.100 -0.205 0.000 0.793 45 P CB 0.693 32.221 31.700 -0.287 0.000 0.977 46 P HA -0.168 nan 4.420 nan 0.000 0.216 46 P C 1.366 178.645 177.300 -0.035 0.000 1.154 46 P CA 1.997 65.076 63.100 -0.034 0.000 0.865 46 P CB -0.050 31.648 31.700 -0.003 0.000 0.789 47 K N -1.004 119.385 120.400 -0.018 0.000 2.362 47 K HA 0.014 4.330 4.320 -0.005 0.000 0.200 47 K C 1.434 178.020 176.600 -0.023 0.000 1.046 47 K CA 0.838 57.133 56.287 0.013 0.000 0.952 47 K CB -0.215 32.341 32.500 0.093 0.000 0.753 47 K HN 0.278 nan 8.250 nan 0.000 0.466 48 L N -0.168 120.990 121.223 -0.110 0.000 2.728 48 L HA 0.121 4.458 4.340 -0.005 0.000 0.238 48 L C 1.396 178.191 176.870 -0.126 0.000 1.143 48 L CA -0.019 54.728 54.840 -0.155 0.000 0.937 48 L CB 0.120 41.977 42.059 -0.337 0.000 1.225 48 L HN 0.074 nan 8.230 nan 0.000 0.507 49 E N 0.765 120.910 120.200 -0.092 0.000 2.209 49 E HA -0.222 4.125 4.350 -0.005 0.000 0.196 49 E C 0.808 177.377 176.600 -0.051 0.000 0.993 49 E CA 1.235 57.593 56.400 -0.070 0.000 0.819 49 E CB 0.215 29.886 29.700 -0.049 0.000 0.745 49 E HN 0.430 nan 8.360 nan 0.000 0.477 50 D N -0.060 120.315 120.400 -0.041 0.000 2.349 50 D HA -0.006 4.631 4.640 -0.005 0.000 0.215 50 D C -0.003 176.280 176.300 -0.029 0.000 1.016 50 D CA 0.460 54.443 54.000 -0.028 0.000 0.870 50 D CB 0.284 41.074 40.800 -0.017 0.000 0.917 50 D HN -0.099 nan 8.370 nan 0.000 0.524 51 K N 0.852 121.227 120.400 -0.042 0.000 2.270 51 K HA 0.164 4.481 4.320 -0.005 0.000 0.276 51 K C 0.376 176.955 176.600 -0.034 0.000 1.023 51 K CA -0.284 55.980 56.287 -0.037 0.000 0.955 51 K CB 1.173 33.641 32.500 -0.053 0.000 0.975 51 K HN -0.082 nan 8.250 nan 0.000 0.471 52 S N 2.498 118.185 115.700 -0.021 0.000 2.558 52 S HA 0.022 4.489 4.470 -0.005 0.000 0.291 52 S C -1.593 172.995 174.600 -0.021 0.000 1.306 52 S CA -0.796 57.394 58.200 -0.017 0.000 1.056 52 S CB 0.318 63.513 63.200 -0.008 0.000 0.836 52 S HN 0.256 nan 8.310 nan 0.000 0.504 53 P HA 0.042 nan 4.420 nan 0.000 0.230 53 P C 0.180 177.480 177.300 -0.000 0.000 1.158 53 P CA 0.706 63.799 63.100 -0.011 0.000 0.769 53 P CB 0.093 31.790 31.700 -0.006 0.000 0.807 54 D N -1.570 118.830 120.400 0.000 0.000 2.349 54 D HA 0.014 4.651 4.640 -0.005 0.000 0.214 54 D C 0.487 176.792 176.300 0.008 0.000 1.063 54 D CA 0.356 54.360 54.000 0.007 0.000 0.847 54 D CB -0.140 40.664 40.800 0.006 0.000 0.933 54 D HN 0.175 nan 8.370 nan 0.000 0.513 55 S N 1.264 116.965 115.700 0.002 0.000 2.568 55 S HA 0.064 4.530 4.470 -0.005 0.000 0.282 55 S C -1.363 173.247 174.600 0.017 0.000 1.338 55 S CA -0.888 57.316 58.200 0.006 0.000 1.045 55 S CB 1.540 64.738 63.200 -0.004 0.000 0.873 55 S HN -0.065 nan 8.310 nan 0.000 0.516 56 P HA -0.129 nan 4.420 nan 0.000 0.218 56 P C 0.910 178.247 177.300 0.062 0.000 1.148 56 P CA 1.283 64.409 63.100 0.044 0.000 0.822 56 P CB 0.061 31.789 31.700 0.047 0.000 0.784 57 E N -0.697 119.537 120.200 0.056 0.000 2.051 57 E HA -0.108 4.239 4.350 -0.005 0.000 0.192 57 E C 2.263 178.826 176.600 -0.062 0.000 0.991 57 E CA 1.311 57.741 56.400 0.050 0.000 0.799 57 E CB -0.722 28.998 29.700 0.034 0.000 0.748 57 E HN 0.115 nan 8.360 nan 0.000 0.449 58 M N -0.120 119.444 119.600 -0.059 0.000 2.175 58 M HA -0.128 4.348 4.480 -0.005 0.000 0.264 58 M C 2.300 178.638 176.300 0.063 0.000 1.063 58 M CA 0.914 56.193 55.300 -0.035 0.000 1.119 58 M CB -0.875 31.699 32.600 -0.044 0.000 1.377 58 M HN 0.286 nan 8.290 nan 0.000 0.415 59 C N 0.584 119.915 119.300 0.051 0.000 2.413 59 C HA -0.189 4.268 4.460 -0.005 0.000 0.276 59 C C 2.445 177.483 174.990 0.080 0.000 1.248 59 C CA 1.327 60.383 59.018 0.063 0.000 1.742 59 C CB -1.137 26.631 27.740 0.046 0.000 2.017 59 C HN 0.571 nan 8.230 nan 0.000 0.481 60 D N -0.151 120.305 120.400 0.093 0.000 2.092 60 D HA -0.192 4.444 4.640 -0.005 0.000 0.193 60 D C 1.868 178.247 176.300 0.130 0.000 0.994 60 D CA 1.337 55.413 54.000 0.126 0.000 0.828 60 D CB -0.393 40.536 40.800 0.215 0.000 0.963 60 D HN 0.455 nan 8.370 nan 0.000 0.450 61 F N 0.838 120.737 119.950 -0.085 0.000 2.095 61 F HA -0.150 4.382 4.527 0.008 0.000 0.298 61 F C 2.206 178.016 175.800 0.017 0.000 1.104 61 F CA 1.993 59.919 58.000 -0.123 0.000 1.232 61 F CB -0.551 38.293 39.000 -0.261 0.000 0.987 61 F HN 0.044 nan 8.300 nan 0.000 0.475 62 A N 0.056 122.982 122.820 0.176 0.000 1.930 62 A HA -0.010 4.306 4.320 -0.005 0.000 0.217 62 A C 2.342 179.962 177.584 0.061 0.000 1.175 62 A CA 1.529 53.657 52.037 0.150 0.000 0.627 62 A CB -1.484 17.605 19.000 0.148 0.000 0.815 62 A HN 0.482 nan 8.150 nan 0.000 0.443 63 A N -0.455 122.378 122.820 0.021 0.000 1.969 63 A HA 0.168 4.485 4.320 -0.005 0.000 0.218 63 A C 2.335 179.877 177.584 -0.070 0.000 1.169 63 A CA 1.721 53.755 52.037 -0.005 0.000 0.635 63 A CB -1.214 17.789 19.000 0.005 0.000 0.810 63 A HN 0.679 nan 8.150 nan 0.000 0.445 64 G N -1.108 107.587 108.800 -0.174 0.000 2.418 64 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.217 64 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.217 64 G C 1.380 176.044 174.900 -0.393 0.000 1.158 64 G CA 1.047 45.954 45.100 -0.321 0.000 0.771 64 G HN 0.487 nan 8.290 nan 0.000 0.545 65 F N 1.483 121.317 119.950 -0.193 0.000 2.206 65 F HA 0.109 4.631 4.527 -0.008 0.000 0.298 65 F C 3.061 178.805 175.800 -0.094 0.000 1.090 65 F CA 0.668 58.573 58.000 -0.160 0.000 1.323 65 F CB -0.063 38.821 39.000 -0.194 0.000 1.028 65 F HN 0.226 nan 8.300 nan 0.000 0.492 66 A N 0.587 123.459 122.820 0.086 0.000 1.908 66 A HA -0.176 4.141 4.320 -0.005 0.000 0.218 66 A C 2.175 179.766 177.584 0.012 0.000 1.181 66 A CA 1.646 53.709 52.037 0.044 0.000 0.627 66 A CB -1.080 17.938 19.000 0.030 0.000 0.818 66 A HN 0.400 nan 8.150 nan 0.000 0.445 67 I N -1.030 119.527 120.570 -0.021 0.000 2.179 67 I HA -0.238 3.928 4.170 -0.005 0.000 0.242 67 I C 2.426 178.526 176.117 -0.028 0.000 1.088 67 I CA 1.190 62.470 61.300 -0.033 0.000 1.357 67 I CB -0.272 37.693 38.000 -0.059 0.000 1.051 67 I HN 0.376 nan 8.210 nan 0.000 0.409 68 L N 0.438 121.640 121.223 -0.035 0.000 2.012 68 L HA -0.189 4.147 4.340 -0.005 0.000 0.210 68 L C 2.436 179.315 176.870 0.015 0.000 1.073 68 L CA 1.796 56.627 54.840 -0.014 0.000 0.748 68 L CB -0.496 41.566 42.059 0.007 0.000 0.891 68 L HN -0.015 nan 8.230 nan 0.000 0.431 69 V N -0.023 119.912 119.914 0.035 0.000 2.332 69 V HA -0.256 3.861 4.120 -0.005 0.000 0.248 69 V C 2.608 178.709 176.094 0.013 0.000 1.055 69 V CA 1.835 64.151 62.300 0.028 0.000 1.038 69 V CB -1.640 30.203 31.823 0.033 0.000 0.651 69 V HN 0.652 nan 8.190 nan 0.000 0.450 70 G N -1.119 107.686 108.800 0.007 0.000 2.446 70 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.217 70 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.217 70 G C 1.501 176.400 174.900 -0.002 0.000 1.168 70 G CA 0.966 46.067 45.100 0.001 0.000 0.771 70 G HN 0.551 nan 8.290 nan 0.000 0.551 71 Q N -0.338 119.458 119.800 -0.005 0.000 2.119 71 Q HA 0.060 4.396 4.340 -0.005 0.000 0.201 71 Q C 2.611 178.610 176.000 -0.003 0.000 0.972 71 Q CA 0.732 56.531 55.803 -0.008 0.000 0.847 71 Q CB -0.154 28.574 28.738 -0.015 0.000 0.903 71 Q HN 0.537 nan 8.270 nan 0.000 0.433 72 I N 0.943 121.514 120.570 0.002 0.000 2.226 72 I HA -0.279 3.887 4.170 -0.005 0.000 0.245 72 I C 1.506 177.625 176.117 0.003 0.000 1.100 72 I CA 1.005 62.308 61.300 0.005 0.000 1.374 72 I CB -0.187 37.819 38.000 0.011 0.000 1.057 72 I HN 0.168 nan 8.210 nan 0.000 0.413 73 D N 0.799 121.201 120.400 0.003 0.000 2.117 73 D HA -0.173 4.464 4.640 -0.005 0.000 0.197 73 D C 1.752 178.052 176.300 0.000 0.000 0.987 73 D CA 1.170 55.171 54.000 0.002 0.000 0.829 73 D CB -0.385 40.416 40.800 0.002 0.000 0.961 73 D HN 0.281 nan 8.370 nan 0.000 0.460 74 D N 0.405 120.804 120.400 -0.001 0.000 2.149 74 D HA -0.113 4.524 4.640 -0.005 0.000 0.198 74 D C 1.907 178.206 176.300 -0.001 0.000 0.990 74 D CA 1.138 55.137 54.000 -0.002 0.000 0.839 74 D CB -0.130 40.668 40.800 -0.004 0.000 0.948 74 D HN 0.172 nan 8.370 nan 0.000 0.460 75 A N 0.273 123.093 122.820 -0.001 0.000 1.970 75 A HA 0.012 4.329 4.320 -0.005 0.000 0.216 75 A C 2.344 179.928 177.584 0.001 0.000 1.170 75 A CA 0.298 52.335 52.037 -0.000 0.000 0.645 75 A CB -0.519 18.481 19.000 -0.000 0.000 0.816 75 A HN 0.161 nan 8.150 nan 0.000 0.447 76 L N -0.408 120.815 121.223 0.001 0.000 2.046 76 L HA -0.226 4.111 4.340 -0.005 0.000 0.208 76 L C 2.510 179.381 176.870 0.001 0.000 1.077 76 L CA 1.709 56.549 54.840 0.001 0.000 0.747 76 L CB -0.358 41.702 42.059 0.002 0.000 0.896 76 L HN 0.383 nan 8.230 nan 0.000 0.432 77 K N -0.097 120.303 120.400 0.000 0.000 2.097 77 K HA -0.150 4.166 4.320 -0.005 0.000 0.206 77 K C 2.026 178.626 176.600 -0.000 0.000 1.049 77 K CA 1.095 57.382 56.287 -0.000 0.000 0.933 77 K CB -0.157 32.343 32.500 -0.000 0.000 0.717 77 K HN 0.266 nan 8.250 nan 0.000 0.442 78 L N 0.354 121.576 121.223 -0.000 0.000 2.056 78 L HA -0.111 4.226 4.340 -0.005 0.000 0.207 78 L C 2.570 179.440 176.870 0.000 0.000 1.078 78 L CA 0.999 55.839 54.840 -0.000 0.000 0.749 78 L CB -0.527 41.531 42.059 -0.001 0.000 0.901 78 L HN 0.178 nan 8.230 nan 0.000 0.433 79 A N -0.142 122.678 122.820 0.000 0.000 1.968 79 A HA -0.141 4.176 4.320 -0.005 0.000 0.217 79 A C 2.005 179.590 177.584 0.001 0.000 1.169 79 A CA 1.334 53.371 52.037 0.001 0.000 0.638 79 A CB -0.407 18.594 19.000 0.001 0.000 0.812 79 A HN 0.391 nan 8.150 nan 0.000 0.446 80 N N 0.046 118.746 118.700 0.001 0.000 2.409 80 N HA -0.061 4.675 4.740 -0.005 0.000 0.179 80 N C 0.992 176.503 175.510 0.000 0.000 1.032 80 N CA 0.805 53.855 53.050 0.000 0.000 0.898 80 N CB -0.139 38.348 38.487 0.000 0.000 0.971 80 N HN 0.641 nan 8.380 nan 0.000 0.441 81 E N -0.224 119.976 120.200 0.000 0.000 2.494 81 E HA 0.122 4.469 4.350 -0.005 0.000 0.193 81 E C 0.709 177.309 176.600 0.000 0.000 1.074 81 E CA 0.008 56.408 56.400 0.000 0.000 0.867 81 E CB 0.032 29.732 29.700 -0.000 0.000 0.924 81 E HN 0.309 nan 8.360 nan 0.000 0.502 82 G N 2.192 110.992 108.800 0.000 0.000 2.148 82 G HA2 -0.338 3.618 3.960 -0.005 0.000 0.254 82 G HA3 -0.338 3.618 3.960 -0.005 0.000 0.254 82 G C 0.033 174.933 174.900 0.000 0.000 0.981 82 G CA 0.196 45.297 45.100 0.000 0.000 0.670 82 G HN 0.204 nan 8.290 nan 0.000 0.528 83 K N 0.789 121.190 120.400 0.000 0.000 2.244 83 K HA 0.517 4.834 4.320 -0.005 0.000 0.263 83 K C 1.504 178.104 176.600 0.000 0.000 1.103 83 K CA -0.437 55.850 56.287 0.000 0.000 0.966 83 K CB 1.566 34.066 32.500 -0.000 0.000 1.429 83 K HN 0.070 nan 8.250 nan 0.000 0.434 84 V N 2.514 122.428 119.914 0.001 0.000 2.307 84 V HA -0.248 3.869 4.120 -0.005 0.000 0.245 84 V C 1.885 177.979 176.094 0.001 0.000 1.045 84 V CA 1.585 63.886 62.300 0.001 0.000 1.024 84 V CB -0.255 31.568 31.823 0.001 0.000 0.651 84 V HN 0.604 nan 8.190 nan 0.000 0.449 85 K N -0.089 120.311 120.400 0.000 0.000 2.097 85 K HA -0.127 4.190 4.320 -0.005 0.000 0.205 85 K C 2.212 178.812 176.600 -0.000 0.000 1.050 85 K CA 1.293 57.580 56.287 0.000 0.000 0.938 85 K CB -0.179 32.321 32.500 0.000 0.000 0.718 85 K HN 0.479 nan 8.250 nan 0.000 0.442 86 E N 0.148 120.347 120.200 -0.001 0.000 2.077 86 E HA -0.192 4.154 4.350 -0.005 0.000 0.193 86 E C 2.016 178.615 176.600 -0.001 0.000 0.989 86 E CA 1.059 57.458 56.400 -0.001 0.000 0.800 86 E CB -0.067 29.633 29.700 -0.001 0.000 0.746 86 E HN 0.354 nan 8.360 nan 0.000 0.452 87 A N 0.998 123.818 122.820 -0.000 0.000 1.877 87 A HA -0.253 4.064 4.320 -0.005 0.000 0.216 87 A C 2.026 179.610 177.584 0.000 0.000 1.186 87 A CA 1.425 53.462 52.037 -0.000 0.000 0.620 87 A CB -0.488 18.512 19.000 0.001 0.000 0.822 87 A HN 0.186 nan 8.150 nan 0.000 0.443 88 Q N -0.722 119.078 119.800 0.001 0.000 2.135 88 Q HA -0.133 4.204 4.340 -0.005 0.000 0.204 88 Q C 2.409 178.409 176.000 -0.000 0.000 0.981 88 Q CA 1.421 57.224 55.803 0.001 0.000 0.856 88 Q CB -0.392 28.347 28.738 0.001 0.000 0.902 88 Q HN 0.703 nan 8.270 nan 0.000 0.425 89 A N 0.923 123.742 122.820 -0.001 0.000 1.877 89 A HA -0.171 4.146 4.320 -0.005 0.000 0.216 89 A C 2.283 179.865 177.584 -0.004 0.000 1.186 89 A CA 1.686 53.721 52.037 -0.002 0.000 0.620 89 A CB -0.920 18.079 19.000 -0.003 0.000 0.822 89 A HN 0.428 nan 8.150 nan 0.000 0.443 90 A N -0.340 122.478 122.820 -0.003 0.000 1.933 90 A HA 0.151 4.468 4.320 -0.005 0.000 0.218 90 A C 2.449 180.030 177.584 -0.005 0.000 1.175 90 A CA 2.114 54.148 52.037 -0.005 0.000 0.628 90 A CB -0.865 18.133 19.000 -0.004 0.000 0.814 90 A HN 1.051 nan 8.150 nan 0.000 0.444 91 A N -0.345 122.474 122.820 -0.003 0.000 1.929 91 A HA -0.046 4.271 4.320 -0.005 0.000 0.216 91 A C 1.925 179.507 177.584 -0.003 0.000 1.176 91 A CA 1.876 53.912 52.037 -0.002 0.000 0.628 91 A CB -0.418 18.583 19.000 0.002 0.000 0.816 91 A HN 0.531 nan 8.150 nan 0.000 0.444 92 E N -0.106 120.092 120.200 -0.003 0.000 2.118 92 E HA -0.217 4.130 4.350 -0.005 0.000 0.195 92 E C 1.953 178.548 176.600 -0.009 0.000 0.992 92 E CA 1.613 58.011 56.400 -0.004 0.000 0.804 92 E CB -0.200 29.499 29.700 -0.003 0.000 0.741 92 E HN 0.478 nan 8.360 nan 0.000 0.458 93 Q N -0.226 119.567 119.800 -0.011 0.000 2.378 93 Q HA 0.035 4.372 4.340 -0.005 0.000 0.205 93 Q C 2.247 178.234 176.000 -0.022 0.000 0.954 93 Q CA 0.457 56.251 55.803 -0.015 0.000 0.901 93 Q CB -0.145 28.585 28.738 -0.014 0.000 0.981 93 Q HN 0.404 nan 8.270 nan 0.000 0.483 94 L N 0.441 121.651 121.223 -0.021 0.000 2.129 94 L HA -0.246 4.091 4.340 -0.005 0.000 0.212 94 L C 2.122 178.966 176.870 -0.043 0.000 1.087 94 L CA 1.314 56.136 54.840 -0.030 0.000 0.757 94 L CB -0.243 41.804 42.059 -0.019 0.000 0.896 94 L HN 0.177 nan 8.230 nan 0.000 0.434 95 K N -0.945 119.435 120.400 -0.033 0.000 2.211 95 K HA -0.114 4.203 4.320 -0.005 0.000 0.203 95 K C 1.993 178.559 176.600 -0.057 0.000 1.050 95 K CA 1.490 57.755 56.287 -0.037 0.000 0.945 95 K CB -0.231 32.260 32.500 -0.016 0.000 0.732 95 K HN 0.292 nan 8.250 nan 0.000 0.451 96 T N 0.945 115.468 114.554 -0.053 0.000 2.699 96 T HA -0.163 4.184 4.350 -0.005 0.000 0.268 96 T C 1.880 176.523 174.700 -0.095 0.000 1.036 96 T CA 1.978 64.041 62.100 -0.061 0.000 1.147 96 T CB -0.369 68.470 68.868 -0.048 0.000 0.862 96 T HN 0.303 nan 8.240 nan 0.000 0.446 97 T N 1.316 115.806 114.554 -0.107 0.000 2.777 97 T HA -0.109 4.237 4.350 -0.005 0.000 0.266 97 T C 2.370 176.929 174.700 -0.234 0.000 1.040 97 T CA 1.330 63.339 62.100 -0.151 0.000 1.141 97 T CB -0.706 68.081 68.868 -0.136 0.000 0.868 97 T HN 0.505 nan 8.240 nan 0.000 0.444 98 C N 1.525 120.682 119.300 -0.238 0.000 2.432 98 C HA -0.051 4.406 4.460 -0.005 0.000 0.277 98 C C 2.716 177.383 174.990 -0.539 0.000 1.249 98 C CA 0.675 59.443 59.018 -0.416 0.000 1.725 98 C CB -1.463 26.132 27.740 -0.241 0.000 2.028 98 C HN 0.665 nan 8.230 nan 0.000 0.477 99 N N 1.035 119.592 118.700 -0.239 0.000 2.216 99 N HA -0.039 4.697 4.740 -0.005 0.000 0.183 99 N C 1.681 177.131 175.510 -0.100 0.000 1.017 99 N CA 1.317 54.302 53.050 -0.109 0.000 0.861 99 N CB -0.209 38.259 38.487 -0.031 0.000 0.986 99 N HN 0.412 nan 8.380 nan 0.000 0.428 100 A N -0.210 122.536 122.820 -0.125 0.000 1.933 100 A HA -0.139 4.178 4.320 -0.005 0.000 0.218 100 A C 2.650 180.164 177.584 -0.116 0.000 1.175 100 A CA 1.377 53.352 52.037 -0.103 0.000 0.628 100 A CB -1.347 17.596 19.000 -0.095 0.000 0.814 100 A HN 0.610 nan 8.150 nan 0.000 0.444 101 C N -0.742 118.460 119.300 -0.163 0.000 2.453 101 C HA -0.081 4.376 4.460 -0.005 0.000 0.277 101 C C 2.541 177.556 174.990 0.041 0.000 1.262 101 C CA 1.355 60.324 59.018 -0.082 0.000 1.718 101 C CB -1.558 26.067 27.740 -0.191 0.000 2.031 101 C HN 0.753 nan 8.230 nan 0.000 0.480 102 H N -0.414 118.658 119.070 0.004 0.000 2.387 102 H HA -0.205 4.347 4.556 -0.006 0.000 0.299 102 H C 2.372 177.685 175.328 -0.025 0.000 1.099 102 H CA 1.726 57.789 56.048 0.025 0.000 1.315 102 H CB -0.199 29.576 29.762 0.020 0.000 1.380 102 H HN 0.616 nan 8.280 nan 0.000 0.513 103 Q N 1.167 121.000 119.800 0.054 0.000 2.112 103 Q HA -0.217 4.120 4.340 -0.005 0.000 0.206 103 Q C 1.673 177.607 176.000 -0.109 0.000 0.987 103 Q CA 1.848 57.636 55.803 -0.026 0.000 0.858 103 Q CB 0.183 28.890 28.738 -0.051 0.000 0.905 103 Q HN 0.381 nan 8.270 nan 0.000 0.420 104 K N -1.447 118.803 120.400 -0.250 0.000 2.099 104 K HA -0.044 4.273 4.320 -0.005 0.000 0.203 104 K C 1.206 177.523 176.600 -0.471 0.000 1.047 104 K CA 1.189 57.146 56.287 -0.550 0.000 0.963 104 K CB 0.215 32.025 32.500 -1.150 0.000 0.759 104 K HN 0.264 nan 8.250 nan 0.000 0.451 105 Y N -0.361 120.007 120.300 0.113 0.000 2.453 105 Y HA 0.241 4.785 4.550 -0.009 0.000 0.247 105 Y C 0.943 176.913 175.900 0.117 0.000 1.124 105 Y CA -1.011 57.162 58.100 0.122 0.000 1.243 105 Y CB 0.612 39.195 38.460 0.204 0.000 1.213 105 Y HN -0.121 nan 8.280 nan 0.000 0.523 106 R N 0.000 120.626 120.500 0.211 0.000 2.786 106 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 106 R CA 0.000 56.171 56.100 0.118 0.000 0.921 106 R CB 0.000 30.314 30.300 0.023 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535