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_B 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 -0.008 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 D N 0.998 121.397 120.400 -0.001 0.000 2.451 2 D HA 0.414 5.054 4.640 0.000 0.000 0.259 2 D C 1.157 177.464 176.300 0.012 0.000 1.201 2 D CA -0.564 53.437 54.000 0.003 0.000 1.028 2 D CB 0.365 41.169 40.800 0.006 0.000 1.095 2 D HN 0.491 nan 8.370 nan 0.000 0.539 3 L N -0.101 121.137 121.223 0.025 0.000 2.012 3 L HA -0.140 4.200 4.340 0.000 0.000 0.210 3 L C 2.008 178.920 176.870 0.070 0.000 1.073 3 L CA 1.945 56.819 54.840 0.055 0.000 0.748 3 L CB -0.945 41.171 42.059 0.095 0.000 0.891 3 L HN 0.543 nan 8.230 nan 0.000 0.431 4 E N -0.585 119.648 120.200 0.055 0.000 2.070 4 E HA -0.251 4.099 4.350 0.000 0.000 0.197 4 E C 1.838 178.462 176.600 0.040 0.000 1.004 4 E CA 1.557 57.985 56.400 0.048 0.000 0.805 4 E CB -0.169 29.550 29.700 0.031 0.000 0.744 4 E HN 0.546 nan 8.360 nan 0.000 0.451 5 D N 0.165 120.582 120.400 0.029 0.000 2.117 5 D HA -0.114 4.526 4.640 0.000 0.000 0.197 5 D C 1.643 177.959 176.300 0.027 0.000 0.987 5 D CA 0.702 54.716 54.000 0.023 0.000 0.829 5 D CB -0.336 40.472 40.800 0.013 0.000 0.961 5 D HN 0.095 nan 8.370 nan 0.000 0.460 6 N N 0.181 118.897 118.700 0.027 0.000 2.120 6 N HA -0.101 4.639 4.740 0.000 0.000 0.188 6 N C 1.794 177.341 175.510 0.061 0.000 1.024 6 N CA 0.737 53.803 53.050 0.027 0.000 0.852 6 N CB -0.172 38.315 38.487 0.001 0.000 1.003 6 N HN 0.187 nan 8.380 nan 0.000 0.424 7 M N 0.930 120.583 119.600 0.087 0.000 2.132 7 M HA -0.066 4.414 4.480 0.000 0.000 0.263 7 M C 2.063 178.413 176.300 0.084 0.000 1.065 7 M CA 0.992 56.364 55.300 0.120 0.000 1.122 7 M CB -1.047 31.636 32.600 0.138 0.000 1.365 7 M HN 0.241 nan 8.290 nan 0.000 0.411 8 E N -0.122 120.113 120.200 0.057 0.000 2.097 8 E HA -0.189 4.161 4.350 0.000 0.000 0.196 8 E C 1.671 178.295 176.600 0.040 0.000 1.000 8 E CA 1.982 58.407 56.400 0.042 0.000 0.804 8 E CB 0.168 29.886 29.700 0.029 0.000 0.740 8 E HN 0.439 nan 8.360 nan 0.000 0.454 9 T N 1.302 115.879 114.554 0.038 0.000 2.746 9 T HA -0.133 4.217 4.350 0.000 0.000 0.267 9 T C 1.893 176.616 174.700 0.040 0.000 1.039 9 T CA 1.048 63.167 62.100 0.032 0.000 1.142 9 T CB -0.169 68.714 68.868 0.025 0.000 0.866 9 T HN 0.148 nan 8.240 nan 0.000 0.444 10 L N 0.913 122.169 121.223 0.056 0.000 2.017 10 L HA -0.135 4.205 4.340 0.000 0.000 0.208 10 L C 2.656 179.560 176.870 0.056 0.000 1.073 10 L CA 1.362 56.241 54.840 0.064 0.000 0.745 10 L CB -0.534 41.584 42.059 0.097 0.000 0.894 10 L HN 0.245 nan 8.230 nan 0.000 0.432 11 N N -0.166 118.572 118.700 0.062 0.000 2.106 11 N HA -0.193 4.547 4.740 0.000 0.000 0.188 11 N C 1.496 177.028 175.510 0.037 0.000 1.029 11 N CA 1.359 54.442 53.050 0.055 0.000 0.848 11 N CB -0.023 38.500 38.487 0.059 0.000 1.007 11 N HN 0.160 nan 8.380 nan 0.000 0.423 12 D N 0.047 120.467 120.400 0.032 0.000 2.116 12 D HA -0.142 4.498 4.640 0.000 0.000 0.193 12 D C 1.399 177.712 176.300 0.021 0.000 0.998 12 D CA 0.948 54.963 54.000 0.024 0.000 0.836 12 D CB -0.430 40.383 40.800 0.021 0.000 0.951 12 D HN 0.362 nan 8.370 nan 0.000 0.449 13 N N 0.140 118.854 118.700 0.023 0.000 2.354 13 N HA -0.078 4.662 4.740 0.000 0.000 0.179 13 N C 1.841 177.362 175.510 0.018 0.000 1.021 13 N CA 0.071 53.133 53.050 0.019 0.000 0.887 13 N CB -0.009 38.490 38.487 0.019 0.000 0.974 13 N HN 0.122 nan 8.380 nan 0.000 0.437 14 L N 2.143 123.379 121.223 0.022 0.000 2.046 14 L HA -0.091 4.249 4.340 0.000 0.000 0.208 14 L C 1.960 178.839 176.870 0.016 0.000 1.077 14 L CA 1.739 56.590 54.840 0.019 0.000 0.747 14 L CB -0.535 41.538 42.059 0.023 0.000 0.896 14 L HN -0.087 nan 8.230 nan 0.000 0.432 15 K N -1.340 119.070 120.400 0.018 0.000 2.063 15 K HA -0.149 4.171 4.320 0.000 0.000 0.208 15 K C 1.968 178.575 176.600 0.012 0.000 1.048 15 K CA 1.621 57.917 56.287 0.015 0.000 0.928 15 K CB -0.336 32.173 32.500 0.016 0.000 0.713 15 K HN 0.220 nan 8.250 nan 0.000 0.442 16 V N 1.469 121.390 119.914 0.012 0.000 2.332 16 V HA -0.270 3.850 4.120 0.000 0.000 0.248 16 V C 2.089 178.188 176.094 0.008 0.000 1.055 16 V CA 1.735 64.041 62.300 0.009 0.000 1.038 16 V CB -0.383 31.445 31.823 0.010 0.000 0.651 16 V HN 0.287 nan 8.190 nan 0.000 0.450 17 I N 0.676 121.251 120.570 0.009 0.000 2.127 17 I HA -0.277 3.893 4.170 0.000 0.000 0.241 17 I C 2.676 178.796 176.117 0.006 0.000 1.075 17 I CA 2.195 63.499 61.300 0.007 0.000 1.334 17 I CB -0.539 37.465 38.000 0.007 0.000 1.040 17 I HN 0.529 nan 8.210 nan 0.000 0.405 18 E N 1.455 121.659 120.200 0.006 0.000 2.274 18 E HA -0.203 4.147 4.350 0.000 0.000 0.194 18 E C 1.667 178.270 176.600 0.005 0.000 0.996 18 E CA 0.930 57.333 56.400 0.005 0.000 0.840 18 E CB -0.172 29.532 29.700 0.006 0.000 0.772 18 E HN 0.487 nan 8.360 nan 0.000 0.491 19 K N 0.575 120.979 120.400 0.006 0.000 2.367 19 K HA 0.243 4.563 4.320 0.000 0.000 0.194 19 K C 0.619 177.222 176.600 0.004 0.000 1.027 19 K CA 0.202 56.492 56.287 0.005 0.000 1.075 19 K CB 0.777 33.281 32.500 0.006 0.000 0.845 19 K HN 0.119 nan 8.250 nan 0.000 0.529 20 A N 0.992 123.814 122.820 0.004 0.000 2.287 20 A HA 0.086 4.406 4.320 0.000 0.000 0.273 20 A C 0.317 177.903 177.584 0.003 0.000 1.091 20 A CA -0.219 51.820 52.037 0.004 0.000 0.817 20 A CB 0.416 19.419 19.000 0.004 0.000 1.069 20 A HN 0.013 nan 8.150 nan 0.000 0.492 21 D N -0.951 119.451 120.400 0.003 0.000 2.380 21 D HA 0.087 4.727 4.640 0.000 0.000 0.212 21 D C -0.337 175.964 176.300 0.002 0.000 1.021 21 D CA 0.886 54.887 54.000 0.002 0.000 0.884 21 D CB 0.088 40.890 40.800 0.002 0.000 1.001 21 D HN 0.761 nan 8.370 nan 0.000 0.506 22 N N -2.026 116.676 118.700 0.002 0.000 2.405 22 N HA 0.443 5.184 4.740 0.000 0.000 0.274 22 N C 0.261 175.772 175.510 0.002 0.000 1.170 22 N CA -0.424 52.627 53.050 0.002 0.000 0.848 22 N CB 1.523 40.011 38.487 0.002 0.000 1.629 22 N HN -0.220 nan 8.380 nan 0.000 0.481 23 A N 1.262 124.083 122.820 0.002 0.000 1.908 23 A HA -0.041 4.279 4.320 0.000 0.000 0.218 23 A C 2.197 179.783 177.584 0.002 0.000 1.181 23 A CA 2.156 54.194 52.037 0.002 0.000 0.627 23 A CB -1.464 17.537 19.000 0.001 0.000 0.818 23 A HN 0.911 nan 8.150 nan 0.000 0.445 24 A N -0.879 121.942 122.820 0.002 0.000 1.865 24 A HA -0.269 4.051 4.320 0.000 0.000 0.217 24 A C 2.157 179.743 177.584 0.003 0.000 1.191 24 A CA 1.849 53.887 52.037 0.002 0.000 0.623 24 A CB -0.645 18.357 19.000 0.002 0.000 0.826 24 A HN 0.651 nan 8.150 nan 0.000 0.444 25 Q N -0.733 119.069 119.800 0.003 0.000 2.119 25 Q HA -0.079 4.261 4.340 0.000 0.000 0.201 25 Q C 2.173 178.176 176.000 0.005 0.000 0.972 25 Q CA 1.418 57.224 55.803 0.004 0.000 0.847 25 Q CB -0.223 28.517 28.738 0.004 0.000 0.903 25 Q HN 0.527 nan 8.270 nan 0.000 0.433 26 V N 1.236 121.152 119.914 0.004 0.000 2.307 26 V HA -0.276 3.844 4.120 0.000 0.000 0.245 26 V C 2.022 178.118 176.094 0.004 0.000 1.045 26 V CA 1.804 64.106 62.300 0.004 0.000 1.024 26 V CB -0.420 31.404 31.823 0.003 0.000 0.651 26 V HN 0.299 nan 8.190 nan 0.000 0.449 27 K N 0.121 120.523 120.400 0.004 0.000 2.009 27 K HA -0.261 4.059 4.320 0.000 0.000 0.210 27 K C 1.997 178.600 176.600 0.004 0.000 1.049 27 K CA 2.100 58.389 56.287 0.004 0.000 0.929 27 K CB -0.427 32.075 32.500 0.003 0.000 0.714 27 K HN 0.530 nan 8.250 nan 0.000 0.440 28 D N 0.551 120.954 120.400 0.004 0.000 2.092 28 D HA -0.175 4.465 4.640 0.000 0.000 0.193 28 D C 1.822 178.125 176.300 0.006 0.000 0.994 28 D CA 1.707 55.710 54.000 0.005 0.000 0.828 28 D CB -0.046 40.757 40.800 0.004 0.000 0.963 28 D HN 0.204 nan 8.370 nan 0.000 0.450 29 A N 0.115 122.940 122.820 0.007 0.000 1.883 29 A HA -0.130 4.190 4.320 0.000 0.000 0.217 29 A C 2.484 180.074 177.584 0.010 0.000 1.186 29 A CA 1.396 53.439 52.037 0.009 0.000 0.624 29 A CB -1.012 17.993 19.000 0.009 0.000 0.822 29 A HN 0.403 nan 8.150 nan 0.000 0.444 30 L N -0.775 120.453 121.223 0.009 0.000 2.083 30 L HA -0.175 4.165 4.340 0.000 0.000 0.209 30 L C 2.780 179.656 176.870 0.009 0.000 1.083 30 L CA 1.752 56.598 54.840 0.009 0.000 0.752 30 L CB -0.757 41.306 42.059 0.007 0.000 0.899 30 L HN 0.367 nan 8.230 nan 0.000 0.433 31 T N -0.626 113.932 114.554 0.007 0.000 2.777 31 T HA -0.174 4.176 4.350 0.000 0.000 0.266 31 T C 1.905 176.609 174.700 0.007 0.000 1.040 31 T CA 1.218 63.321 62.100 0.006 0.000 1.141 31 T CB -0.035 68.836 68.868 0.004 0.000 0.868 31 T HN 0.294 nan 8.240 nan 0.000 0.444 32 K N 0.627 121.031 120.400 0.008 0.000 2.097 32 K HA 0.104 4.424 4.320 0.000 0.000 0.205 32 K C 2.398 179.005 176.600 0.012 0.000 1.050 32 K CA 1.004 57.296 56.287 0.008 0.000 0.938 32 K CB -0.206 32.300 32.500 0.009 0.000 0.718 32 K HN 0.307 nan 8.250 nan 0.000 0.442 33 M N 0.359 119.969 119.600 0.016 0.000 2.065 33 M HA -0.230 4.251 4.480 0.000 0.000 0.259 33 M C 2.446 178.760 176.300 0.024 0.000 1.069 33 M CA 1.640 56.954 55.300 0.024 0.000 1.110 33 M CB -0.347 32.268 32.600 0.025 0.000 1.328 33 M HN 0.120 nan 8.290 nan 0.000 0.405 34 R N 0.408 120.919 120.500 0.017 0.000 2.094 34 R HA -0.208 4.133 4.340 0.000 0.000 0.239 34 R C 2.150 178.453 176.300 0.005 0.000 1.137 34 R CA 2.057 58.166 56.100 0.015 0.000 0.943 34 R CB -0.386 29.920 30.300 0.010 0.000 0.850 34 R HN 0.401 nan 8.270 nan 0.000 0.433 35 A N 0.537 123.358 122.820 0.001 0.000 1.883 35 A HA -0.137 4.183 4.320 0.000 0.000 0.217 35 A C 2.388 179.961 177.584 -0.019 0.000 1.186 35 A CA 1.867 53.898 52.037 -0.009 0.000 0.624 35 A CB -0.910 18.086 19.000 -0.006 0.000 0.822 35 A HN 0.584 nan 8.150 nan 0.000 0.444 36 A N -0.161 122.654 122.820 -0.009 0.000 1.902 36 A HA 0.129 4.449 4.320 0.000 0.000 0.217 36 A C 2.537 180.092 177.584 -0.049 0.000 1.181 36 A CA 2.280 54.308 52.037 -0.016 0.000 0.623 36 A CB -1.129 17.878 19.000 0.012 0.000 0.818 36 A HN 1.131 nan 8.150 nan 0.000 0.443 37 A N -0.213 122.598 122.820 -0.014 0.000 1.883 37 A HA -0.123 4.197 4.320 0.000 0.000 0.217 37 A C 2.192 179.688 177.584 -0.147 0.000 1.186 37 A CA 1.673 53.699 52.037 -0.019 0.000 0.624 37 A CB -0.692 18.369 19.000 0.101 0.000 0.822 37 A HN 0.489 nan 8.150 nan 0.000 0.444 38 L N -0.889 120.286 121.223 -0.080 0.000 2.083 38 L HA -0.184 4.156 4.340 0.000 0.000 0.209 38 L C 2.387 179.180 176.870 -0.129 0.000 1.083 38 L CA 1.631 56.419 54.840 -0.087 0.000 0.752 38 L CB -0.520 41.514 42.059 -0.042 0.000 0.899 38 L HN 0.397 nan 8.230 nan 0.000 0.433 39 D N 0.044 120.372 120.400 -0.120 0.000 2.117 39 D HA -0.141 4.499 4.640 0.000 0.000 0.198 39 D C 2.154 178.340 176.300 -0.189 0.000 0.982 39 D CA 1.288 55.218 54.000 -0.117 0.000 0.828 39 D CB 0.153 40.908 40.800 -0.074 0.000 0.967 39 D HN 0.222 nan 8.370 nan 0.000 0.464 40 A N 0.064 122.700 122.820 -0.306 0.000 2.015 40 A HA -0.165 4.155 4.320 0.000 0.000 0.219 40 A C 2.091 179.257 177.584 -0.698 0.000 1.163 40 A CA 1.260 53.015 52.037 -0.470 0.000 0.646 40 A CB -0.648 18.005 19.000 -0.579 0.000 0.806 40 A HN 0.338 nan 8.150 nan 0.000 0.448 41 Q N -0.368 119.007 119.800 -0.709 0.000 2.364 41 Q HA -0.099 4.241 4.340 0.000 0.000 0.207 41 Q C 1.333 177.251 176.000 -0.138 0.000 0.970 41 Q CA 1.206 56.713 55.803 -0.493 0.000 0.888 41 Q CB -0.016 28.585 28.738 -0.229 0.000 0.951 41 Q HN 0.672 nan 8.270 nan 0.000 0.469 42 K N -0.772 119.555 120.400 -0.121 0.000 2.361 42 K HA 0.196 4.517 4.320 0.000 0.000 0.194 42 K C 0.246 176.841 176.600 -0.008 0.000 1.032 42 K CA 0.060 56.323 56.287 -0.039 0.000 1.048 42 K CB 0.705 33.178 32.500 -0.045 0.000 0.842 42 K HN 0.042 nan 8.250 nan 0.000 0.526 43 A N 1.377 124.198 122.820 0.000 0.000 2.304 43 A HA 0.277 4.597 4.320 0.000 0.000 0.271 43 A C -0.105 177.498 177.584 0.032 0.000 1.091 43 A CA -0.073 51.978 52.037 0.023 0.000 0.812 43 A CB 0.477 19.497 19.000 0.034 0.000 1.056 43 A HN 0.035 nan 8.150 nan 0.000 0.489 44 T N 3.989 118.516 114.554 -0.045 0.000 2.767 44 T HA 0.542 4.892 4.350 0.000 0.000 0.284 44 T C -2.391 172.199 174.700 -0.183 0.000 0.973 44 T CA -0.706 61.301 62.100 -0.155 0.000 0.996 44 T CB 1.004 69.800 68.868 -0.121 0.000 0.927 44 T HN 0.595 nan 8.240 nan 0.000 0.456 45 P HA 0.259 nan 4.420 nan 0.000 0.274 45 P C -2.187 175.027 177.300 -0.144 0.000 1.231 45 P CA -1.648 61.314 63.100 -0.229 0.000 0.790 45 P CB 0.485 31.941 31.700 -0.406 0.000 0.951 46 P HA -0.153 nan 4.420 nan 0.000 0.216 46 P C 1.381 178.660 177.300 -0.036 0.000 1.150 46 P CA 1.927 65.006 63.100 -0.034 0.000 0.843 46 P CB -0.026 31.672 31.700 -0.003 0.000 0.787 47 K N -0.925 119.462 120.400 -0.021 0.000 2.283 47 K HA -0.016 4.304 4.320 0.000 0.000 0.202 47 K C 1.471 178.054 176.600 -0.029 0.000 1.048 47 K CA 0.903 57.195 56.287 0.009 0.000 0.948 47 K CB -0.275 32.280 32.500 0.092 0.000 0.742 47 K HN 0.245 nan 8.250 nan 0.000 0.458 48 L N 0.752 121.905 121.223 -0.117 0.000 2.728 48 L HA 0.065 4.405 4.340 0.000 0.000 0.238 48 L C 1.810 178.609 176.870 -0.118 0.000 1.143 48 L CA -0.071 54.681 54.840 -0.148 0.000 0.937 48 L CB 0.005 41.884 42.059 -0.300 0.000 1.225 48 L HN 0.186 nan 8.230 nan 0.000 0.507 49 E N -0.235 119.911 120.200 -0.090 0.000 2.409 49 E HA -0.191 4.159 4.350 0.000 0.000 0.198 49 E C 0.302 176.872 176.600 -0.049 0.000 1.024 49 E CA 0.930 57.287 56.400 -0.071 0.000 0.861 49 E CB 0.071 29.738 29.700 -0.055 0.000 0.788 49 E HN 0.394 nan 8.360 nan 0.000 0.521 50 D N 0.632 121.008 120.400 -0.040 0.000 2.369 50 D HA 0.103 4.743 4.640 0.000 0.000 0.211 50 D C 0.003 176.287 176.300 -0.026 0.000 1.077 50 D CA 0.150 54.134 54.000 -0.027 0.000 0.842 50 D CB 0.403 41.193 40.800 -0.017 0.000 0.947 50 D HN 0.089 nan 8.370 nan 0.000 0.509 51 K N 0.742 121.120 120.400 -0.037 0.000 2.087 51 K HA 0.233 4.554 4.320 0.000 0.000 0.255 51 K C 0.346 176.927 176.600 -0.031 0.000 0.988 51 K CA -0.408 55.861 56.287 -0.031 0.000 0.915 51 K CB 1.654 34.130 32.500 -0.040 0.000 1.043 51 K HN -0.136 nan 8.250 nan 0.000 0.457 52 S N 1.718 117.406 115.700 -0.020 0.000 2.546 52 S HA 0.032 4.503 4.470 0.000 0.000 0.290 52 S C -1.646 172.940 174.600 -0.024 0.000 1.290 52 S CA -1.006 57.184 58.200 -0.017 0.000 1.069 52 S CB 0.317 63.512 63.200 -0.009 0.000 0.846 52 S HN 0.253 nan 8.310 nan 0.000 0.495 53 P HA -0.054 nan 4.420 nan 0.000 0.221 53 P C 0.126 177.420 177.300 -0.009 0.000 1.141 53 P CA 1.170 64.258 63.100 -0.021 0.000 0.794 53 P CB 0.108 31.800 31.700 -0.013 0.000 0.764 54 D N -2.246 118.151 120.400 -0.005 0.000 2.535 54 D HA 0.044 4.684 4.640 0.000 0.000 0.229 54 D C -0.180 176.124 176.300 0.006 0.000 1.238 54 D CA -0.010 53.992 54.000 0.004 0.000 0.824 54 D CB -0.069 40.734 40.800 0.006 0.000 1.045 54 D HN 0.017 nan 8.370 nan 0.000 0.500 55 S N -0.062 115.637 115.700 -0.000 0.000 2.558 55 S HA 0.021 4.491 4.470 0.000 0.000 0.287 55 S C -1.507 173.103 174.600 0.016 0.000 1.321 55 S CA -0.744 57.459 58.200 0.005 0.000 1.048 55 S CB 1.136 64.334 63.200 -0.003 0.000 0.844 55 S HN -0.067 nan 8.310 nan 0.000 0.512 56 P HA -0.135 nan 4.420 nan 0.000 0.217 56 P C 1.096 178.433 177.300 0.063 0.000 1.151 56 P CA 1.412 64.540 63.100 0.045 0.000 0.849 56 P CB 0.025 31.755 31.700 0.049 0.000 0.787 57 E N -1.594 118.640 120.200 0.055 0.000 2.047 57 E HA -0.109 4.241 4.350 0.000 0.000 0.191 57 E C 2.061 178.611 176.600 -0.084 0.000 0.987 57 E CA 1.176 57.607 56.400 0.052 0.000 0.799 57 E CB -0.664 29.071 29.700 0.059 0.000 0.752 57 E HN 0.127 nan 8.360 nan 0.000 0.449 58 M N -0.097 119.458 119.600 -0.074 0.000 2.132 58 M HA -0.155 4.325 4.480 0.000 0.000 0.263 58 M C 2.348 178.676 176.300 0.047 0.000 1.065 58 M CA 1.075 56.338 55.300 -0.062 0.000 1.122 58 M CB -0.937 31.631 32.600 -0.053 0.000 1.365 58 M HN 0.288 nan 8.290 nan 0.000 0.411 59 C N 0.428 119.754 119.300 0.044 0.000 2.429 59 C HA -0.172 4.288 4.460 0.000 0.000 0.277 59 C C 2.421 177.459 174.990 0.081 0.000 1.262 59 C CA 1.148 60.203 59.018 0.062 0.000 1.733 59 C CB -1.151 26.616 27.740 0.045 0.000 2.010 59 C HN 0.577 nan 8.230 nan 0.000 0.483 60 D N 0.010 120.465 120.400 0.092 0.000 2.106 60 D HA -0.205 4.435 4.640 0.000 0.000 0.191 60 D C 1.851 178.234 176.300 0.137 0.000 0.997 60 D CA 1.411 55.487 54.000 0.128 0.000 0.834 60 D CB -0.383 40.545 40.800 0.213 0.000 0.956 60 D HN 0.452 nan 8.370 nan 0.000 0.448 61 F N 0.808 120.709 119.950 -0.081 0.000 2.095 61 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 61 F C 2.228 178.044 175.800 0.027 0.000 1.104 61 F CA 2.034 59.969 58.000 -0.108 0.000 1.232 61 F CB -0.583 38.253 39.000 -0.274 0.000 0.987 61 F HN 0.047 nan 8.300 nan 0.000 0.475 62 A N 0.048 122.993 122.820 0.210 0.000 1.930 62 A HA -0.021 4.299 4.320 0.000 0.000 0.217 62 A C 2.334 179.961 177.584 0.072 0.000 1.175 62 A CA 1.531 53.672 52.037 0.173 0.000 0.627 62 A CB -1.495 17.600 19.000 0.159 0.000 0.815 62 A HN 0.483 nan 8.150 nan 0.000 0.443 63 A N -0.402 122.438 122.820 0.034 0.000 2.015 63 A HA 0.159 4.479 4.320 0.000 0.000 0.219 63 A C 2.331 179.877 177.584 -0.063 0.000 1.163 63 A CA 1.734 53.772 52.037 0.002 0.000 0.646 63 A CB -1.246 17.761 19.000 0.011 0.000 0.806 63 A HN 0.680 nan 8.150 nan 0.000 0.448 64 G N -0.874 107.833 108.800 -0.156 0.000 2.446 64 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 64 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 64 G C 1.387 176.056 174.900 -0.385 0.000 1.168 64 G CA 1.162 46.069 45.100 -0.321 0.000 0.771 64 G HN 0.485 nan 8.290 nan 0.000 0.551 65 F N 1.546 121.378 119.950 -0.197 0.000 2.186 65 F HA 0.105 4.632 4.527 0.000 0.000 0.299 65 F C 3.063 178.810 175.800 -0.089 0.000 1.090 65 F CA 0.700 58.607 58.000 -0.155 0.000 1.307 65 F CB -0.046 38.852 39.000 -0.170 0.000 1.019 65 F HN 0.237 nan 8.300 nan 0.000 0.489 66 A N 0.489 123.360 122.820 0.085 0.000 1.908 66 A HA -0.175 4.146 4.320 0.000 0.000 0.218 66 A C 2.156 179.747 177.584 0.011 0.000 1.181 66 A CA 1.675 53.740 52.037 0.046 0.000 0.627 66 A CB -1.040 17.979 19.000 0.032 0.000 0.818 66 A HN 0.390 nan 8.150 nan 0.000 0.445 67 I N -1.084 119.471 120.570 -0.024 0.000 2.179 67 I HA -0.225 3.945 4.170 0.000 0.000 0.242 67 I C 2.400 178.495 176.117 -0.037 0.000 1.088 67 I CA 1.134 62.411 61.300 -0.038 0.000 1.357 67 I CB -0.270 37.692 38.000 -0.064 0.000 1.051 67 I HN 0.368 nan 8.210 nan 0.000 0.409 68 L N 0.405 121.596 121.223 -0.054 0.000 2.013 68 L HA -0.208 4.132 4.340 0.000 0.000 0.212 68 L C 2.436 179.314 176.870 0.012 0.000 1.073 68 L CA 1.829 56.650 54.840 -0.032 0.000 0.753 68 L CB -0.457 41.582 42.059 -0.033 0.000 0.890 68 L HN 0.008 nan 8.230 nan 0.000 0.432 69 V N -0.219 119.718 119.914 0.039 0.000 2.343 69 V HA -0.226 3.894 4.120 0.000 0.000 0.247 69 V C 2.583 178.686 176.094 0.016 0.000 1.051 69 V CA 1.780 64.101 62.300 0.035 0.000 1.036 69 V CB -1.622 30.226 31.823 0.042 0.000 0.654 69 V HN 0.640 nan 8.190 nan 0.000 0.451 70 G N -1.088 107.717 108.800 0.008 0.000 2.422 70 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 70 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 70 G C 1.502 176.401 174.900 -0.002 0.000 1.146 70 G CA 0.731 45.832 45.100 0.002 0.000 0.769 70 G HN 0.551 nan 8.290 nan 0.000 0.547 71 Q N -0.258 119.537 119.800 -0.007 0.000 2.079 71 Q HA 0.026 4.366 4.340 0.000 0.000 0.200 71 Q C 2.588 178.585 176.000 -0.004 0.000 0.974 71 Q CA 0.927 56.724 55.803 -0.010 0.000 0.840 71 Q CB -0.180 28.546 28.738 -0.020 0.000 0.898 71 Q HN 0.517 nan 8.270 nan 0.000 0.430 72 I N 1.089 121.660 120.570 0.001 0.000 2.226 72 I HA -0.283 3.887 4.170 0.000 0.000 0.245 72 I C 1.611 177.731 176.117 0.004 0.000 1.100 72 I CA 1.030 62.333 61.300 0.005 0.000 1.374 72 I CB -0.243 37.765 38.000 0.013 0.000 1.057 72 I HN 0.147 nan 8.210 nan 0.000 0.413 73 D N 0.919 121.321 120.400 0.005 0.000 2.123 73 D HA -0.188 4.452 4.640 0.000 0.000 0.196 73 D C 1.774 178.075 176.300 0.001 0.000 0.992 73 D CA 1.362 55.364 54.000 0.003 0.000 0.833 73 D CB -0.404 40.398 40.800 0.004 0.000 0.954 73 D HN 0.299 nan 8.370 nan 0.000 0.455 74 D N 0.318 120.718 120.400 -0.000 0.000 2.117 74 D HA -0.092 4.548 4.640 0.000 0.000 0.197 74 D C 1.995 178.294 176.300 -0.002 0.000 0.987 74 D CA 1.364 55.362 54.000 -0.002 0.000 0.829 74 D CB -0.377 40.421 40.800 -0.004 0.000 0.961 74 D HN 0.162 nan 8.370 nan 0.000 0.460 75 A N 0.390 123.209 122.820 -0.001 0.000 1.930 75 A HA -0.109 4.212 4.320 0.000 0.000 0.217 75 A C 2.085 179.670 177.584 0.001 0.000 1.175 75 A CA 0.871 52.907 52.037 -0.001 0.000 0.627 75 A CB -0.586 18.413 19.000 -0.001 0.000 0.815 75 A HN 0.232 nan 8.150 nan 0.000 0.443 76 L N -0.192 121.031 121.223 0.001 0.000 2.109 76 L HA -0.055 4.285 4.340 0.000 0.000 0.207 76 L C 2.198 179.069 176.870 0.001 0.000 1.086 76 L CA 2.122 56.964 54.840 0.002 0.000 0.760 76 L CB -0.569 41.492 42.059 0.003 0.000 0.910 76 L HN 0.370 nan 8.230 nan 0.000 0.437 77 K N -0.395 120.005 120.400 0.001 0.000 2.020 77 K HA -0.214 4.106 4.320 0.000 0.000 0.212 77 K C 2.129 178.729 176.600 0.000 0.000 1.050 77 K CA 2.188 58.475 56.287 0.000 0.000 0.929 77 K CB -0.426 32.074 32.500 -0.000 0.000 0.714 77 K HN 0.365 nan 8.250 nan 0.000 0.443 78 L N 0.372 121.595 121.223 -0.000 0.000 2.013 78 L HA -0.251 4.089 4.340 0.000 0.000 0.212 78 L C 2.649 179.519 176.870 0.000 0.000 1.073 78 L CA 1.571 56.411 54.840 -0.000 0.000 0.753 78 L CB -0.579 41.480 42.059 -0.001 0.000 0.890 78 L HN 0.293 nan 8.230 nan 0.000 0.432 79 A N 0.008 122.828 122.820 0.001 0.000 1.902 79 A HA -0.242 4.078 4.320 0.000 0.000 0.217 79 A C 2.011 179.595 177.584 0.001 0.000 1.181 79 A CA 2.190 54.228 52.037 0.001 0.000 0.623 79 A CB -0.863 18.138 19.000 0.002 0.000 0.818 79 A HN 0.557 nan 8.150 nan 0.000 0.443 80 N N -0.236 118.464 118.700 0.001 0.000 2.166 80 N HA -0.146 4.594 4.740 0.000 0.000 0.186 80 N C 1.079 176.590 175.510 0.001 0.000 1.019 80 N CA 1.266 54.317 53.050 0.001 0.000 0.856 80 N CB -0.167 38.321 38.487 0.001 0.000 0.993 80 N HN 0.628 nan 8.380 nan 0.000 0.426 81 E N -0.109 120.091 120.200 0.000 0.000 2.485 81 E HA 0.069 4.420 4.350 0.000 0.000 0.194 81 E C 0.963 177.564 176.600 0.000 0.000 1.098 81 E CA 0.140 56.541 56.400 0.000 0.000 0.878 81 E CB 0.177 29.877 29.700 -0.000 0.000 0.939 81 E HN 0.443 nan 8.360 nan 0.000 0.503 82 G N 2.117 110.918 108.800 0.000 0.000 2.179 82 G HA2 -0.347 3.613 3.960 0.000 0.000 0.260 82 G HA3 -0.347 3.613 3.960 0.000 0.000 0.260 82 G C 0.230 175.131 174.900 0.000 0.000 0.977 82 G CA 0.064 45.164 45.100 0.000 0.000 0.641 82 G HN 0.239 nan 8.290 nan 0.000 0.533 83 K N 1.267 121.667 120.400 0.000 0.000 2.111 83 K HA 0.461 4.781 4.320 0.000 0.000 0.249 83 K C 1.688 178.288 176.600 0.000 0.000 1.157 83 K CA -0.141 56.145 56.287 -0.000 0.000 1.048 83 K CB 0.947 33.447 32.500 -0.001 0.000 1.498 83 K HN 0.149 nan 8.250 nan 0.000 0.344 84 V N 1.843 121.757 119.914 0.000 0.000 2.295 84 V HA -0.277 3.843 4.120 0.000 0.000 0.246 84 V C 2.128 178.222 176.094 0.000 0.000 1.049 84 V CA 1.617 63.917 62.300 0.001 0.000 1.024 84 V CB -0.309 31.514 31.823 0.001 0.000 0.648 84 V HN 0.587 nan 8.190 nan 0.000 0.447 85 K N -0.299 120.101 120.400 0.000 0.000 2.148 85 K HA -0.148 4.172 4.320 0.000 0.000 0.204 85 K C 2.169 178.769 176.600 -0.001 0.000 1.050 85 K CA 1.349 57.636 56.287 -0.000 0.000 0.942 85 K CB -0.075 32.425 32.500 -0.000 0.000 0.724 85 K HN 0.576 nan 8.250 nan 0.000 0.446 86 E N -0.397 119.802 120.200 -0.001 0.000 2.112 86 E HA -0.090 4.260 4.350 0.000 0.000 0.190 86 E C 1.924 178.523 176.600 -0.002 0.000 0.979 86 E CA 0.703 57.102 56.400 -0.002 0.000 0.814 86 E CB 0.034 29.733 29.700 -0.002 0.000 0.762 86 E HN 0.310 nan 8.360 nan 0.000 0.460 87 A N 1.319 124.139 122.820 -0.001 0.000 1.933 87 A HA -0.249 4.071 4.320 0.000 0.000 0.218 87 A C 2.027 179.610 177.584 -0.001 0.000 1.175 87 A CA 1.379 53.415 52.037 -0.001 0.000 0.628 87 A CB -0.339 18.661 19.000 0.000 0.000 0.814 87 A HN 0.167 nan 8.150 nan 0.000 0.444 88 Q N -1.019 118.781 119.800 -0.000 0.000 2.187 88 Q HA 0.059 4.399 4.340 0.000 0.000 0.199 88 Q C 2.380 178.379 176.000 -0.002 0.000 0.957 88 Q CA 0.919 56.722 55.803 -0.000 0.000 0.857 88 Q CB -0.264 28.474 28.738 0.001 0.000 0.929 88 Q HN 0.679 nan 8.270 nan 0.000 0.453 89 A N 1.112 123.930 122.820 -0.002 0.000 1.930 89 A HA -0.077 4.243 4.320 0.000 0.000 0.217 89 A C 2.264 179.844 177.584 -0.006 0.000 1.175 89 A CA 1.469 53.504 52.037 -0.004 0.000 0.627 89 A CB -0.609 18.388 19.000 -0.004 0.000 0.815 89 A HN 0.372 nan 8.150 nan 0.000 0.443 90 A N -0.128 122.688 122.820 -0.005 0.000 1.930 90 A HA 0.198 4.518 4.320 0.000 0.000 0.217 90 A C 2.462 180.041 177.584 -0.008 0.000 1.175 90 A CA 1.893 53.926 52.037 -0.007 0.000 0.627 90 A CB -0.887 18.109 19.000 -0.006 0.000 0.815 90 A HN 0.990 nan 8.150 nan 0.000 0.443 91 A N -0.118 122.699 122.820 -0.005 0.000 1.902 91 A HA -0.133 4.187 4.320 0.000 0.000 0.217 91 A C 1.959 179.539 177.584 -0.007 0.000 1.181 91 A CA 2.064 54.098 52.037 -0.004 0.000 0.623 91 A CB -0.449 18.551 19.000 -0.000 0.000 0.818 91 A HN 0.557 nan 8.150 nan 0.000 0.443 92 E N 0.000 120.196 120.200 -0.006 0.000 2.153 92 E HA -0.230 4.120 4.350 0.000 0.000 0.194 92 E C 2.076 178.669 176.600 -0.013 0.000 0.988 92 E CA 1.664 58.059 56.400 -0.007 0.000 0.811 92 E CB -0.350 29.347 29.700 -0.005 0.000 0.746 92 E HN 0.706 nan 8.360 nan 0.000 0.466 93 Q N -0.350 119.441 119.800 -0.014 0.000 2.224 93 Q HA -0.125 4.216 4.340 0.000 0.000 0.203 93 Q C 1.929 177.912 176.000 -0.028 0.000 0.970 93 Q CA 1.009 56.800 55.803 -0.020 0.000 0.865 93 Q CB -0.030 28.697 28.738 -0.017 0.000 0.922 93 Q HN 0.354 nan 8.270 nan 0.000 0.445 94 L N 0.825 122.031 121.223 -0.028 0.000 2.127 94 L HA -0.206 4.134 4.340 0.000 0.000 0.211 94 L C 2.271 179.108 176.870 -0.055 0.000 1.089 94 L CA 1.515 56.332 54.840 -0.039 0.000 0.757 94 L CB -0.277 41.764 42.059 -0.029 0.000 0.899 94 L HN 0.074 nan 8.230 nan 0.000 0.434 95 K N -0.890 119.485 120.400 -0.042 0.000 2.160 95 K HA -0.187 4.133 4.320 0.000 0.000 0.206 95 K C 2.057 178.616 176.600 -0.069 0.000 1.047 95 K CA 1.728 57.988 56.287 -0.046 0.000 0.930 95 K CB -0.367 32.120 32.500 -0.023 0.000 0.720 95 K HN 0.329 nan 8.250 nan 0.000 0.450 96 T N 0.556 115.073 114.554 -0.062 0.000 2.684 96 T HA -0.148 4.202 4.350 0.000 0.000 0.267 96 T C 1.845 176.482 174.700 -0.106 0.000 1.036 96 T CA 1.914 63.973 62.100 -0.070 0.000 1.148 96 T CB -0.356 68.480 68.868 -0.055 0.000 0.863 96 T HN 0.318 nan 8.240 nan 0.000 0.436 97 T N 1.533 116.015 114.554 -0.119 0.000 2.708 97 T HA -0.146 4.204 4.350 0.000 0.000 0.266 97 T C 2.344 176.891 174.700 -0.256 0.000 1.037 97 T CA 1.433 63.432 62.100 -0.168 0.000 1.146 97 T CB -0.837 67.939 68.868 -0.155 0.000 0.865 97 T HN 0.493 nan 8.240 nan 0.000 0.435 98 C N 1.514 120.659 119.300 -0.258 0.000 2.393 98 C HA -0.119 4.341 4.460 0.000 0.000 0.276 98 C C 2.737 177.386 174.990 -0.569 0.000 1.215 98 C CA 0.974 59.736 59.018 -0.427 0.000 1.743 98 C CB -1.500 26.095 27.740 -0.243 0.000 2.044 98 C HN 0.682 nan 8.230 nan 0.000 0.464 99 N N 0.856 119.397 118.700 -0.265 0.000 2.216 99 N HA -0.038 4.702 4.740 0.000 0.000 0.183 99 N C 1.668 177.112 175.510 -0.110 0.000 1.017 99 N CA 1.356 54.328 53.050 -0.129 0.000 0.861 99 N CB -0.227 38.235 38.487 -0.043 0.000 0.986 99 N HN 0.424 nan 8.380 nan 0.000 0.428 100 A N -0.209 122.532 122.820 -0.132 0.000 1.930 100 A HA -0.132 4.188 4.320 0.000 0.000 0.217 100 A C 2.647 180.162 177.584 -0.116 0.000 1.175 100 A CA 1.365 53.339 52.037 -0.105 0.000 0.627 100 A CB -1.351 17.591 19.000 -0.096 0.000 0.815 100 A HN 0.614 nan 8.150 nan 0.000 0.443 101 C N -0.614 118.585 119.300 -0.167 0.000 2.446 101 C HA -0.093 4.367 4.460 0.000 0.000 0.277 101 C C 2.524 177.548 174.990 0.057 0.000 1.275 101 C CA 1.347 60.314 59.018 -0.084 0.000 1.727 101 C CB -1.614 25.995 27.740 -0.218 0.000 2.010 101 C HN 0.748 nan 8.230 nan 0.000 0.486 102 H N -0.463 118.608 119.070 0.003 0.000 2.387 102 H HA -0.197 4.359 4.556 0.000 0.000 0.299 102 H C 2.372 177.686 175.328 -0.024 0.000 1.099 102 H CA 1.710 57.773 56.048 0.025 0.000 1.315 102 H CB -0.186 29.586 29.762 0.018 0.000 1.380 102 H HN 0.615 nan 8.280 nan 0.000 0.513 103 Q N 1.254 121.086 119.800 0.052 0.000 2.135 103 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 103 Q C 1.633 177.566 176.000 -0.111 0.000 0.981 103 Q CA 1.570 57.359 55.803 -0.025 0.000 0.856 103 Q CB 0.216 28.924 28.738 -0.050 0.000 0.902 103 Q HN 0.462 nan 8.270 nan 0.000 0.425 104 K N -1.378 118.871 120.400 -0.251 0.000 2.128 104 K HA -0.048 4.272 4.320 0.000 0.000 0.202 104 K C 1.130 177.433 176.600 -0.495 0.000 1.050 104 K CA 1.054 57.005 56.287 -0.560 0.000 0.966 104 K CB 0.259 32.081 32.500 -1.129 0.000 0.759 104 K HN 0.273 nan 8.250 nan 0.000 0.454 105 Y N -0.025 120.353 120.300 0.130 0.000 2.453 105 Y HA 0.200 4.751 4.550 0.000 0.000 0.247 105 Y C 0.974 176.955 175.900 0.135 0.000 1.124 105 Y CA -1.066 57.119 58.100 0.143 0.000 1.243 105 Y CB 0.631 39.240 38.460 0.249 0.000 1.213 105 Y HN -0.097 nan 8.280 nan 0.000 0.523 106 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 56.175 56.100 0.125 0.000 0.921 106 R CB 0.000 30.310 30.300 0.017 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535