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 3c62_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMHD FDHGFDILVG QIHAALHLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 D N -0.158 120.248 120.400 0.011 0.000 2.529 2 D HA 0.465 5.069 4.640 -0.061 0.000 0.273 2 D C 1.254 177.573 176.300 0.032 0.000 1.197 2 D CA -0.570 53.440 54.000 0.018 0.000 1.070 2 D CB 0.192 41.004 40.800 0.020 0.000 1.134 2 D HN 0.394 nan 8.370 nan 0.000 0.590 3 L N -0.530 120.724 121.223 0.051 0.000 2.013 3 L HA -0.216 4.088 4.340 -0.061 0.000 0.212 3 L C 2.189 179.115 176.870 0.094 0.000 1.073 3 L CA 1.755 56.651 54.840 0.092 0.000 0.753 3 L CB -0.289 41.851 42.059 0.136 0.000 0.890 3 L HN 0.472 nan 8.230 nan 0.000 0.432 4 E N -0.480 119.762 120.200 0.071 0.000 2.110 4 E HA -0.230 4.084 4.350 -0.061 0.000 0.193 4 E C 1.687 178.317 176.600 0.050 0.000 0.988 4 E CA 1.284 57.719 56.400 0.060 0.000 0.804 4 E CB -0.036 29.689 29.700 0.041 0.000 0.745 4 E HN 0.580 nan 8.360 nan 0.000 0.458 5 D N 0.561 120.985 120.400 0.040 0.000 2.149 5 D HA -0.091 4.512 4.640 -0.061 0.000 0.201 5 D C 1.621 177.943 176.300 0.037 0.000 0.972 5 D CA 0.610 54.629 54.000 0.031 0.000 0.835 5 D CB -0.207 40.605 40.800 0.020 0.000 0.966 5 D HN 0.111 nan 8.370 nan 0.000 0.476 6 N N 0.528 119.254 118.700 0.043 0.000 2.188 6 N HA -0.077 4.627 4.740 -0.061 0.000 0.184 6 N C 1.839 177.394 175.510 0.075 0.000 1.018 6 N CA 0.635 53.712 53.050 0.046 0.000 0.858 6 N CB -0.150 38.357 38.487 0.033 0.000 0.989 6 N HN 0.180 nan 8.380 nan 0.000 0.426 7 M N 0.707 120.367 119.600 0.099 0.000 2.175 7 M HA -0.075 4.369 4.480 -0.061 0.000 0.264 7 M C 2.000 178.351 176.300 0.085 0.000 1.063 7 M CA 1.046 56.419 55.300 0.121 0.000 1.119 7 M CB -0.848 31.836 32.600 0.141 0.000 1.377 7 M HN 0.070 nan 8.290 nan 0.000 0.415 8 E N 0.359 120.595 120.200 0.061 0.000 2.047 8 E HA -0.114 4.200 4.350 -0.061 0.000 0.191 8 E C 1.765 178.389 176.600 0.040 0.000 0.987 8 E CA 2.089 58.515 56.400 0.044 0.000 0.799 8 E CB -0.282 29.437 29.700 0.032 0.000 0.752 8 E HN 0.374 nan 8.360 nan 0.000 0.449 9 T N 1.087 115.664 114.554 0.038 0.000 2.720 9 T HA -0.150 4.164 4.350 -0.061 0.000 0.268 9 T C 1.563 176.284 174.700 0.035 0.000 1.037 9 T CA 1.202 63.321 62.100 0.030 0.000 1.144 9 T CB -0.283 68.600 68.868 0.025 0.000 0.864 9 T HN 0.050 nan 8.240 nan 0.000 0.444 10 L N 1.704 122.956 121.223 0.049 0.000 2.017 10 L HA -0.023 4.281 4.340 -0.061 0.000 0.208 10 L C 2.299 179.195 176.870 0.044 0.000 1.073 10 L CA 1.591 56.462 54.840 0.051 0.000 0.745 10 L CB -1.206 40.898 42.059 0.076 0.000 0.894 10 L HN 0.188 nan 8.230 nan 0.000 0.432 11 N N -0.541 118.190 118.700 0.051 0.000 2.120 11 N HA -0.180 4.524 4.740 -0.061 0.000 0.188 11 N C 1.505 177.033 175.510 0.030 0.000 1.024 11 N CA 1.255 54.332 53.050 0.045 0.000 0.852 11 N CB -0.062 38.455 38.487 0.050 0.000 1.003 11 N HN 0.290 nan 8.380 nan 0.000 0.424 12 D N 0.030 120.446 120.400 0.027 0.000 2.084 12 D HA -0.100 4.504 4.640 -0.061 0.000 0.194 12 D C 1.384 177.694 176.300 0.015 0.000 0.990 12 D CA 0.859 54.871 54.000 0.019 0.000 0.826 12 D CB -0.477 40.333 40.800 0.017 0.000 0.971 12 D HN 0.360 nan 8.370 nan 0.000 0.453 13 N N 0.479 119.188 118.700 0.016 0.000 2.381 13 N HA -0.111 4.593 4.740 -0.061 0.000 0.182 13 N C 1.823 177.339 175.510 0.010 0.000 1.025 13 N CA 0.163 53.220 53.050 0.011 0.000 0.888 13 N CB 0.002 38.496 38.487 0.011 0.000 0.965 13 N HN 0.109 nan 8.380 nan 0.000 0.438 14 L N 2.020 123.251 121.223 0.014 0.000 2.056 14 L HA -0.098 4.206 4.340 -0.061 0.000 0.207 14 L C 2.008 178.883 176.870 0.009 0.000 1.078 14 L CA 1.662 56.509 54.840 0.012 0.000 0.749 14 L CB -0.394 41.674 42.059 0.016 0.000 0.901 14 L HN 0.002 nan 8.230 nan 0.000 0.433 15 K N -1.614 118.792 120.400 0.011 0.000 2.097 15 K HA -0.079 4.204 4.320 -0.061 0.000 0.205 15 K C 1.953 178.557 176.600 0.006 0.000 1.050 15 K CA 1.148 57.440 56.287 0.009 0.000 0.938 15 K CB -0.208 32.298 32.500 0.010 0.000 0.718 15 K HN 0.166 nan 8.250 nan 0.000 0.442 16 V N 1.908 121.826 119.914 0.006 0.000 2.307 16 V HA -0.239 3.844 4.120 -0.061 0.000 0.245 16 V C 2.175 178.270 176.094 0.002 0.000 1.045 16 V CA 1.627 63.929 62.300 0.004 0.000 1.024 16 V CB -0.379 31.446 31.823 0.004 0.000 0.651 16 V HN 0.259 nan 8.190 nan 0.000 0.449 17 I N -0.201 120.371 120.570 0.002 0.000 2.208 17 I HA -0.279 3.855 4.170 -0.061 0.000 0.245 17 I C 2.556 178.673 176.117 0.001 0.000 1.097 17 I CA 1.711 63.011 61.300 0.000 0.000 1.363 17 I CB -0.439 37.562 38.000 0.000 0.000 1.051 17 I HN 0.392 nan 8.210 nan 0.000 0.413 18 E N 0.911 121.112 120.200 0.002 0.000 2.058 18 E HA -0.241 4.073 4.350 -0.061 0.000 0.194 18 E C 1.927 178.527 176.600 0.001 0.000 0.997 18 E CA 1.300 57.701 56.400 0.002 0.000 0.801 18 E CB 0.013 29.714 29.700 0.003 0.000 0.746 18 E HN 0.458 nan 8.360 nan 0.000 0.450 19 K N 0.201 120.602 120.400 0.002 0.000 2.426 19 K HA 0.178 4.461 4.320 -0.061 0.000 0.193 19 K C 0.364 176.965 176.600 0.000 0.000 1.028 19 K CA -0.100 56.188 56.287 0.001 0.000 1.047 19 K CB 0.581 33.082 32.500 0.002 0.000 0.821 19 K HN -0.002 nan 8.250 nan 0.000 0.513 20 A N 1.862 124.682 122.820 -0.000 0.000 2.561 20 A HA -0.065 4.219 4.320 -0.061 0.000 0.234 20 A C 0.191 177.775 177.584 -0.001 0.000 1.055 20 A CA 0.203 52.239 52.037 -0.001 0.000 0.756 20 A CB 0.171 19.170 19.000 -0.002 0.000 0.986 20 A HN 0.130 nan 8.150 nan 0.000 0.505 21 D N -0.003 120.396 120.400 -0.002 0.000 2.392 21 D HA 0.089 4.693 4.640 -0.061 0.000 0.206 21 D C 0.185 176.483 176.300 -0.002 0.000 1.046 21 D CA 1.020 55.019 54.000 -0.002 0.000 0.865 21 D CB 0.103 40.902 40.800 -0.001 0.000 0.969 21 D HN 0.796 nan 8.370 nan 0.000 0.509 22 N N -1.342 117.356 118.700 -0.003 0.000 2.853 22 N HA 0.436 5.140 4.740 -0.061 0.000 0.258 22 N C 0.448 175.955 175.510 -0.005 0.000 1.444 22 N CA -0.415 52.633 53.050 -0.004 0.000 0.837 22 N CB 0.892 39.377 38.487 -0.003 0.000 1.489 22 N HN -0.222 nan 8.380 nan 0.000 0.529 23 A N -0.050 122.767 122.820 -0.006 0.000 1.902 23 A HA 0.106 4.389 4.320 -0.061 0.000 0.217 23 A C 2.097 179.675 177.584 -0.010 0.000 1.181 23 A CA 2.239 54.272 52.037 -0.008 0.000 0.623 23 A CB -1.594 17.402 19.000 -0.008 0.000 0.818 23 A HN 0.900 nan 8.150 nan 0.000 0.443 24 A N -0.788 122.027 122.820 -0.009 0.000 1.908 24 A HA -0.235 4.049 4.320 -0.061 0.000 0.218 24 A C 2.125 179.703 177.584 -0.010 0.000 1.181 24 A CA 1.744 53.775 52.037 -0.010 0.000 0.627 24 A CB -0.571 18.424 19.000 -0.008 0.000 0.818 24 A HN 0.656 nan 8.150 nan 0.000 0.445 25 Q N -0.666 119.130 119.800 -0.007 0.000 2.119 25 Q HA -0.097 4.207 4.340 -0.061 0.000 0.201 25 Q C 2.128 178.124 176.000 -0.007 0.000 0.972 25 Q CA 1.569 57.368 55.803 -0.006 0.000 0.847 25 Q CB -0.242 28.493 28.738 -0.004 0.000 0.903 25 Q HN 0.525 nan 8.270 nan 0.000 0.433 26 V N 1.034 120.943 119.914 -0.009 0.000 2.379 26 V HA -0.238 3.845 4.120 -0.061 0.000 0.245 26 V C 1.997 178.082 176.094 -0.015 0.000 1.044 26 V CA 1.647 63.941 62.300 -0.010 0.000 1.036 26 V CB -0.390 31.427 31.823 -0.010 0.000 0.664 26 V HN 0.277 nan 8.190 nan 0.000 0.453 27 K N 0.086 120.474 120.400 -0.019 0.000 2.032 27 K HA -0.264 4.019 4.320 -0.061 0.000 0.209 27 K C 1.988 178.574 176.600 -0.023 0.000 1.048 27 K CA 2.095 58.365 56.287 -0.028 0.000 0.927 27 K CB -0.378 32.103 32.500 -0.031 0.000 0.712 27 K HN 0.479 nan 8.250 nan 0.000 0.441 28 D N 0.392 120.782 120.400 -0.017 0.000 2.104 28 D HA -0.166 4.438 4.640 -0.061 0.000 0.194 28 D C 1.763 178.057 176.300 -0.010 0.000 0.994 28 D CA 1.566 55.559 54.000 -0.013 0.000 0.830 28 D CB 0.011 40.805 40.800 -0.009 0.000 0.959 28 D HN 0.225 nan 8.370 nan 0.000 0.452 29 A N -0.099 122.716 122.820 -0.008 0.000 1.902 29 A HA -0.086 4.198 4.320 -0.061 0.000 0.217 29 A C 2.408 179.990 177.584 -0.004 0.000 1.181 29 A CA 1.090 53.125 52.037 -0.004 0.000 0.623 29 A CB -0.818 18.181 19.000 -0.002 0.000 0.818 29 A HN 0.363 nan 8.150 nan 0.000 0.443 30 L N -0.905 120.312 121.223 -0.010 0.000 2.056 30 L HA -0.150 4.154 4.340 -0.061 0.000 0.207 30 L C 2.784 179.648 176.870 -0.010 0.000 1.078 30 L CA 1.707 56.541 54.840 -0.011 0.000 0.749 30 L CB -0.886 41.160 42.059 -0.021 0.000 0.901 30 L HN 0.325 nan 8.230 nan 0.000 0.433 31 T N -0.372 114.172 114.554 -0.016 0.000 2.720 31 T HA -0.210 4.103 4.350 -0.061 0.000 0.268 31 T C 1.922 176.617 174.700 -0.007 0.000 1.037 31 T CA 1.343 63.435 62.100 -0.015 0.000 1.144 31 T CB -0.076 68.781 68.868 -0.019 0.000 0.864 31 T HN 0.285 nan 8.240 nan 0.000 0.444 32 K N 0.480 120.877 120.400 -0.004 0.000 2.057 32 K HA 0.081 4.365 4.320 -0.061 0.000 0.206 32 K C 2.399 179.002 176.600 0.004 0.000 1.050 32 K CA 1.107 57.394 56.287 -0.001 0.000 0.935 32 K CB -0.219 32.281 32.500 0.001 0.000 0.715 32 K HN 0.345 nan 8.250 nan 0.000 0.439 33 M N 0.240 119.845 119.600 0.007 0.000 2.149 33 M HA -0.193 4.250 4.480 -0.061 0.000 0.261 33 M C 2.378 178.688 176.300 0.016 0.000 1.064 33 M CA 1.502 56.812 55.300 0.016 0.000 1.102 33 M CB -0.286 32.324 32.600 0.017 0.000 1.369 33 M HN 0.109 nan 8.290 nan 0.000 0.408 34 R N 0.701 121.207 120.500 0.010 0.000 2.083 34 R HA -0.159 4.144 4.340 -0.061 0.000 0.237 34 R C 2.176 178.475 176.300 -0.002 0.000 1.137 34 R CA 1.879 57.985 56.100 0.011 0.000 0.951 34 R CB -0.337 29.971 30.300 0.012 0.000 0.851 34 R HN 0.344 nan 8.270 nan 0.000 0.434 35 A N 0.652 123.468 122.820 -0.007 0.000 1.902 35 A HA -0.091 4.193 4.320 -0.061 0.000 0.217 35 A C 2.392 179.961 177.584 -0.026 0.000 1.181 35 A CA 1.715 53.742 52.037 -0.017 0.000 0.623 35 A CB -0.875 18.117 19.000 -0.013 0.000 0.818 35 A HN 0.576 nan 8.150 nan 0.000 0.443 36 A N -0.267 122.546 122.820 -0.012 0.000 1.933 36 A HA 0.183 4.466 4.320 -0.061 0.000 0.218 36 A C 2.475 180.042 177.584 -0.027 0.000 1.175 36 A CA 2.024 54.055 52.037 -0.010 0.000 0.628 36 A CB -0.908 18.102 19.000 0.016 0.000 0.814 36 A HN 1.008 nan 8.150 nan 0.000 0.444 37 A N -0.215 122.600 122.820 -0.009 0.000 1.873 37 A HA 0.007 4.291 4.320 -0.061 0.000 0.215 37 A C 2.146 179.619 177.584 -0.184 0.000 1.186 37 A CA 1.410 53.443 52.037 -0.006 0.000 0.616 37 A CB -0.591 18.456 19.000 0.078 0.000 0.823 37 A HN 0.456 nan 8.150 nan 0.000 0.442 38 L N -0.770 120.379 121.223 -0.123 0.000 2.093 38 L HA -0.184 4.120 4.340 -0.061 0.000 0.208 38 L C 2.311 179.066 176.870 -0.190 0.000 1.085 38 L CA 1.659 56.408 54.840 -0.152 0.000 0.755 38 L CB -0.531 41.480 42.059 -0.079 0.000 0.904 38 L HN 0.392 nan 8.230 nan 0.000 0.435 39 D N -0.044 120.267 120.400 -0.148 0.000 2.117 39 D HA -0.148 4.456 4.640 -0.061 0.000 0.198 39 D C 2.185 178.372 176.300 -0.189 0.000 0.982 39 D CA 1.294 55.218 54.000 -0.127 0.000 0.828 39 D CB 0.140 40.897 40.800 -0.073 0.000 0.967 39 D HN 0.240 nan 8.370 nan 0.000 0.464 40 A N 0.126 122.783 122.820 -0.271 0.000 1.930 40 A HA -0.196 4.088 4.320 -0.061 0.000 0.217 40 A C 2.101 179.253 177.584 -0.719 0.000 1.175 40 A CA 1.648 53.471 52.037 -0.356 0.000 0.627 40 A CB -0.808 18.044 19.000 -0.247 0.000 0.815 40 A HN 0.360 nan 8.150 nan 0.000 0.443 41 Q N 0.486 119.630 119.800 -1.092 0.000 2.248 41 Q HA -0.259 4.045 4.340 -0.061 0.000 0.208 41 Q C 1.741 177.544 176.000 -0.328 0.000 0.984 41 Q CA 2.133 57.317 55.803 -1.031 0.000 0.875 41 Q CB -0.214 28.153 28.738 -0.618 0.000 0.910 41 Q HN 0.809 nan 8.270 nan 0.000 0.433 42 K N -1.051 119.221 120.400 -0.212 0.000 2.418 42 K HA 0.223 4.506 4.320 -0.061 0.000 0.195 42 K C 0.278 176.873 176.600 -0.009 0.000 1.035 42 K CA 0.535 56.777 56.287 -0.074 0.000 1.003 42 K CB 0.198 32.656 32.500 -0.069 0.000 0.793 42 K HN 0.122 nan 8.250 nan 0.000 0.494 43 A N 1.146 123.973 122.820 0.012 0.000 2.340 43 A HA 0.305 4.588 4.320 -0.061 0.000 0.268 43 A C -0.476 177.175 177.584 0.112 0.000 1.100 43 A CA -0.460 51.618 52.037 0.069 0.000 0.803 43 A CB 0.520 19.568 19.000 0.081 0.000 1.043 43 A HN 0.269 nan 8.150 nan 0.000 0.488 44 T N 4.856 119.413 114.554 0.004 0.000 2.733 44 T HA 0.492 4.805 4.350 -0.061 0.000 0.294 44 T C -2.339 172.269 174.700 -0.153 0.000 0.956 44 T CA -0.698 61.333 62.100 -0.115 0.000 0.987 44 T CB 0.826 69.640 68.868 -0.090 0.000 0.920 44 T HN 0.605 nan 8.240 nan 0.000 0.470 45 P HA 0.220 nan 4.420 nan 0.000 0.271 45 P C -2.301 174.911 177.300 -0.146 0.000 1.218 45 P CA -1.562 61.404 63.100 -0.223 0.000 0.780 45 P CB 0.903 32.342 31.700 -0.435 0.000 0.901 46 P HA -0.180 nan 4.420 nan 0.000 0.216 46 P C 1.326 178.605 177.300 -0.034 0.000 1.154 46 P CA 1.909 64.991 63.100 -0.031 0.000 0.865 46 P CB -0.003 31.697 31.700 -0.001 0.000 0.789 47 K N -1.179 119.208 120.400 -0.022 0.000 2.362 47 K HA 0.037 4.321 4.320 -0.061 0.000 0.200 47 K C 1.466 178.051 176.600 -0.024 0.000 1.046 47 K CA 0.839 57.131 56.287 0.008 0.000 0.952 47 K CB -0.494 32.054 32.500 0.081 0.000 0.753 47 K HN 0.180 nan 8.250 nan 0.000 0.466 48 L N -0.464 120.689 121.223 -0.118 0.000 2.808 48 L HA 0.163 4.466 4.340 -0.061 0.000 0.246 48 L C 1.156 177.954 176.870 -0.120 0.000 1.153 48 L CA -0.038 54.709 54.840 -0.154 0.000 0.956 48 L CB 0.176 42.030 42.059 -0.342 0.000 1.270 48 L HN 0.132 nan 8.230 nan 0.000 0.528 49 E N 1.310 121.457 120.200 -0.090 0.000 2.171 49 E HA -0.259 4.055 4.350 -0.061 0.000 0.197 49 E C 0.878 177.453 176.600 -0.043 0.000 0.997 49 E CA 1.857 58.219 56.400 -0.063 0.000 0.810 49 E CB 0.060 29.735 29.700 -0.043 0.000 0.738 49 E HN 0.667 nan 8.360 nan 0.000 0.467 50 D N -0.467 119.914 120.400 -0.033 0.000 2.339 50 D HA 0.016 4.619 4.640 -0.061 0.000 0.217 50 D C 0.316 176.605 176.300 -0.018 0.000 1.050 50 D CA 0.048 54.036 54.000 -0.020 0.000 0.856 50 D CB 0.261 41.054 40.800 -0.011 0.000 0.922 50 D HN -0.207 nan 8.370 nan 0.000 0.518 51 K N 0.811 121.194 120.400 -0.029 0.000 2.098 51 K HA 0.315 4.599 4.320 -0.061 0.000 0.257 51 K C 0.335 176.922 176.600 -0.022 0.000 0.999 51 K CA -0.469 55.805 56.287 -0.022 0.000 0.924 51 K CB 1.422 33.904 32.500 -0.031 0.000 1.028 51 K HN 0.254 nan 8.250 nan 0.000 0.466 52 S N 1.269 116.963 115.700 -0.010 0.000 2.564 52 S HA 0.123 4.556 4.470 -0.061 0.000 0.278 52 S C -1.369 173.227 174.600 -0.007 0.000 1.333 52 S CA -0.929 57.267 58.200 -0.007 0.000 1.048 52 S CB 0.802 64.003 63.200 0.000 0.000 0.900 52 S HN 0.373 nan 8.310 nan 0.000 0.505 53 P HA -0.143 nan 4.420 nan 0.000 0.218 53 P C -0.054 177.257 177.300 0.019 0.000 1.146 53 P CA 1.369 64.469 63.100 -0.001 0.000 0.820 53 P CB -0.062 31.639 31.700 0.002 0.000 0.778 54 D N -0.184 120.231 120.400 0.024 0.000 3.008 54 D HA 0.113 4.717 4.640 -0.061 0.000 0.312 54 D C 0.481 176.804 176.300 0.038 0.000 1.361 54 D CA 0.042 54.069 54.000 0.044 0.000 0.858 54 D CB 0.527 41.350 40.800 0.037 0.000 1.098 54 D HN 0.235 nan 8.370 nan 0.000 0.482 55 S N -0.555 115.167 115.700 0.036 0.000 2.693 55 S HA 0.422 4.856 4.470 -0.061 0.000 0.276 55 S C -1.750 172.886 174.600 0.061 0.000 1.192 55 S CA -1.024 57.195 58.200 0.032 0.000 0.994 55 S CB 2.250 65.462 63.200 0.020 0.000 1.012 55 S HN -0.220 nan 8.310 nan 0.000 0.550 56 P HA -0.058 nan 4.420 nan 0.000 0.216 56 P C 0.991 178.376 177.300 0.141 0.000 1.150 56 P CA 1.162 64.312 63.100 0.084 0.000 0.837 56 P CB 0.012 31.748 31.700 0.059 0.000 0.786 57 E N -1.304 118.961 120.200 0.109 0.000 2.051 57 E HA -0.145 4.169 4.350 -0.061 0.000 0.192 57 E C 1.985 178.566 176.600 -0.031 0.000 0.991 57 E CA 1.293 57.748 56.400 0.091 0.000 0.799 57 E CB -0.695 29.037 29.700 0.053 0.000 0.748 57 E HN 0.139 nan 8.360 nan 0.000 0.449 58 M N -0.232 119.364 119.600 -0.008 0.000 2.254 58 M HA -0.113 4.331 4.480 -0.061 0.000 0.265 58 M C 2.197 178.581 176.300 0.139 0.000 1.066 58 M CA 1.368 56.677 55.300 0.015 0.000 1.123 58 M CB -0.815 31.790 32.600 0.009 0.000 1.388 58 M HN 0.280 nan 8.290 nan 0.000 0.425 59 H N -0.234 118.879 119.070 0.072 0.000 2.389 59 H HA -0.154 4.366 4.556 -0.059 0.000 0.299 59 H C 1.431 176.840 175.328 0.136 0.000 1.081 59 H CA 1.909 58.010 56.048 0.088 0.000 1.345 59 H CB 0.113 29.905 29.762 0.050 0.000 1.393 59 H HN 0.316 nan 8.280 nan 0.000 0.520 60 D N -0.224 120.331 120.400 0.259 0.000 2.144 60 D HA -0.160 4.444 4.640 -0.061 0.000 0.200 60 D C 2.189 178.639 176.300 0.249 0.000 0.978 60 D CA 0.555 54.728 54.000 0.289 0.000 0.833 60 D CB -0.504 40.509 40.800 0.356 0.000 0.961 60 D HN 0.237 nan 8.370 nan 0.000 0.470 61 F N 1.022 120.949 119.950 -0.038 0.000 2.102 61 F HA -0.121 4.373 4.527 -0.054 0.000 0.298 61 F C 1.962 177.789 175.800 0.044 0.000 1.105 61 F CA 1.914 59.841 58.000 -0.121 0.000 1.239 61 F CB -0.576 38.237 39.000 -0.313 0.000 0.991 61 F HN -0.055 nan 8.300 nan 0.000 0.474 62 D N -1.176 119.322 120.400 0.164 0.000 2.117 62 D HA -0.277 4.327 4.640 -0.061 0.000 0.197 62 D C 2.222 178.557 176.300 0.059 0.000 0.987 62 D CA 1.701 55.766 54.000 0.107 0.000 0.829 62 D CB -0.378 40.435 40.800 0.022 0.000 0.961 62 D HN 0.416 nan 8.370 nan 0.000 0.460 63 H N -0.472 118.541 119.070 -0.094 0.000 2.352 63 H HA -0.019 4.507 4.556 -0.051 0.000 0.299 63 H C 2.065 177.345 175.328 -0.079 0.000 1.097 63 H CA 2.299 58.298 56.048 -0.081 0.000 1.311 63 H CB -0.781 28.955 29.762 -0.044 0.000 1.377 63 H HN 0.210 nan 8.280 nan 0.000 0.504 64 G N -0.871 107.805 108.800 -0.205 0.000 2.440 64 G HA2 -0.272 3.652 3.960 -0.061 0.000 0.218 64 G HA3 -0.272 3.652 3.960 -0.061 0.000 0.218 64 G C 1.637 176.299 174.900 -0.397 0.000 1.154 64 G CA 0.860 45.733 45.100 -0.378 0.000 0.767 64 G HN 0.459 nan 8.290 nan 0.000 0.552 65 F N 0.982 120.772 119.950 -0.267 0.000 2.186 65 F HA -0.006 4.493 4.527 -0.046 0.000 0.299 65 F C 2.536 178.244 175.800 -0.152 0.000 1.090 65 F CA 1.020 58.889 58.000 -0.219 0.000 1.307 65 F CB 0.020 38.880 39.000 -0.233 0.000 1.019 65 F HN 0.039 nan 8.300 nan 0.000 0.489 66 D N 0.612 121.038 120.400 0.044 0.000 2.123 66 D HA -0.191 4.413 4.640 -0.061 0.000 0.196 66 D C 2.345 178.618 176.300 -0.044 0.000 0.992 66 D CA 1.349 55.356 54.000 0.012 0.000 0.833 66 D CB -0.385 40.444 40.800 0.049 0.000 0.954 66 D HN 0.235 nan 8.370 nan 0.000 0.455 67 I N 0.179 120.662 120.570 -0.146 0.000 2.142 67 I HA -0.248 3.886 4.170 -0.061 0.000 0.240 67 I C 2.405 178.469 176.117 -0.089 0.000 1.078 67 I CA 0.543 61.750 61.300 -0.154 0.000 1.343 67 I CB -0.271 37.570 38.000 -0.266 0.000 1.046 67 I HN 0.041 nan 8.210 nan 0.000 0.405 68 L N 0.827 121.993 121.223 -0.096 0.000 2.012 68 L HA -0.180 4.123 4.340 -0.061 0.000 0.210 68 L C 2.397 179.271 176.870 0.006 0.000 1.073 68 L CA 1.856 56.666 54.840 -0.050 0.000 0.748 68 L CB -0.556 41.473 42.059 -0.049 0.000 0.891 68 L HN -0.014 nan 8.230 nan 0.000 0.431 69 V N 0.052 119.984 119.914 0.030 0.000 2.407 69 V HA -0.190 3.893 4.120 -0.061 0.000 0.248 69 V C 2.588 178.712 176.094 0.049 0.000 1.055 69 V CA 1.661 63.985 62.300 0.041 0.000 1.049 69 V CB -1.555 30.287 31.823 0.032 0.000 0.662 69 V HN 0.651 nan 8.190 nan 0.000 0.455 70 G N -1.126 107.690 108.800 0.028 0.000 2.408 70 G HA2 -0.231 3.692 3.960 -0.061 0.000 0.217 70 G HA3 -0.231 3.692 3.960 -0.061 0.000 0.217 70 G C 1.498 176.452 174.900 0.090 0.000 1.150 70 G CA 0.575 45.705 45.100 0.049 0.000 0.776 70 G HN 0.533 nan 8.290 nan 0.000 0.542 71 Q N -0.310 119.517 119.800 0.044 0.000 2.119 71 Q HA 0.061 4.365 4.340 -0.061 0.000 0.201 71 Q C 2.546 178.576 176.000 0.050 0.000 0.972 71 Q CA 0.774 56.599 55.803 0.037 0.000 0.847 71 Q CB -0.142 28.596 28.738 0.000 0.000 0.903 71 Q HN 0.509 nan 8.270 nan 0.000 0.433 72 I N -0.234 120.366 120.570 0.051 0.000 2.252 72 I HA -0.288 3.846 4.170 -0.061 0.000 0.245 72 I C 2.311 178.460 176.117 0.054 0.000 1.102 72 I CA 1.246 62.570 61.300 0.041 0.000 1.385 72 I CB -0.240 37.782 38.000 0.038 0.000 1.064 72 I HN 0.264 nan 8.210 nan 0.000 0.414 73 H N 1.120 120.190 119.070 -0.001 0.000 2.290 73 H HA -0.188 4.329 4.556 -0.064 0.000 0.298 73 H C 2.205 177.559 175.328 0.044 0.000 1.087 73 H CA 2.065 58.111 56.048 -0.003 0.000 1.291 73 H CB -0.046 29.731 29.762 0.025 0.000 1.369 73 H HN 0.302 nan 8.280 nan 0.000 0.492 74 A N 0.693 123.602 122.820 0.149 0.000 1.902 74 A HA -0.094 4.190 4.320 -0.061 0.000 0.217 74 A C 2.617 180.235 177.584 0.056 0.000 1.181 74 A CA 1.818 53.932 52.037 0.129 0.000 0.623 74 A CB -1.379 17.686 19.000 0.109 0.000 0.818 74 A HN 0.622 nan 8.150 nan 0.000 0.443 75 A N -0.521 122.312 122.820 0.023 0.000 1.933 75 A HA -0.048 4.236 4.320 -0.061 0.000 0.218 75 A C 2.040 179.606 177.584 -0.029 0.000 1.175 75 A CA 1.568 53.607 52.037 0.002 0.000 0.628 75 A CB -0.466 18.534 19.000 -0.000 0.000 0.814 75 A HN 0.395 nan 8.150 nan 0.000 0.444 76 L N -0.666 120.504 121.223 -0.088 0.000 2.046 76 L HA -0.171 4.133 4.340 -0.061 0.000 0.208 76 L C 2.449 179.220 176.870 -0.166 0.000 1.077 76 L CA 1.873 56.620 54.840 -0.154 0.000 0.747 76 L CB -1.709 40.195 42.059 -0.258 0.000 0.896 76 L HN 0.507 nan 8.230 nan 0.000 0.432 77 H N -0.288 118.690 119.070 -0.153 0.000 2.353 77 H HA -0.112 4.407 4.556 -0.062 0.000 0.300 77 H C 2.381 177.668 175.328 -0.068 0.000 1.090 77 H CA 1.254 57.229 56.048 -0.122 0.000 1.327 77 H CB 0.014 29.702 29.762 -0.124 0.000 1.383 77 H HN 0.272 nan 8.280 nan 0.000 0.508 78 L N -0.136 121.129 121.223 0.070 0.000 1.994 78 L HA -0.164 4.140 4.340 -0.061 0.000 0.208 78 L C 2.970 179.847 176.870 0.012 0.000 1.071 78 L CA 1.106 55.966 54.840 0.033 0.000 0.745 78 L CB -0.664 41.407 42.059 0.020 0.000 0.892 78 L HN 0.196 nan 8.230 nan 0.000 0.431 79 A N 0.434 123.250 122.820 -0.006 0.000 1.883 79 A HA -0.259 4.024 4.320 -0.061 0.000 0.217 79 A C 1.994 179.568 177.584 -0.016 0.000 1.186 79 A CA 2.271 54.299 52.037 -0.015 0.000 0.624 79 A CB -1.004 17.980 19.000 -0.027 0.000 0.822 79 A HN 0.557 nan 8.150 nan 0.000 0.444 80 N N -0.372 118.312 118.700 -0.026 0.000 2.272 80 N HA -0.124 4.580 4.740 -0.061 0.000 0.185 80 N C 0.739 176.250 175.510 0.001 0.000 1.014 80 N CA 0.974 54.010 53.050 -0.023 0.000 0.870 80 N CB -0.038 38.422 38.487 -0.044 0.000 0.975 80 N HN 0.422 nan 8.380 nan 0.000 0.433 81 E N -0.173 120.035 120.200 0.013 0.000 2.437 81 E HA 0.069 4.382 4.350 -0.061 0.000 0.189 81 E C 1.119 177.723 176.600 0.006 0.000 1.054 81 E CA -0.034 56.375 56.400 0.014 0.000 0.874 81 E CB 0.310 30.023 29.700 0.021 0.000 1.011 81 E HN 0.426 nan 8.360 nan 0.000 0.474 82 G N 2.091 110.891 108.800 0.001 0.000 2.184 82 G HA2 -0.347 3.577 3.960 -0.061 0.000 0.264 82 G HA3 -0.347 3.577 3.960 -0.061 0.000 0.264 82 G C 0.312 175.212 174.900 -0.000 0.000 0.975 82 G CA 0.348 45.448 45.100 -0.001 0.000 0.642 82 G HN 0.257 nan 8.290 nan 0.000 0.536 83 K N 1.079 121.480 120.400 0.001 0.000 2.110 83 K HA 0.440 4.723 4.320 -0.061 0.000 0.260 83 K C 1.683 178.283 176.600 -0.000 0.000 1.126 83 K CA -0.217 56.071 56.287 0.001 0.000 1.005 83 K CB 0.992 33.494 32.500 0.003 0.000 1.336 83 K HN 0.133 nan 8.250 nan 0.000 0.369 84 V N 2.613 122.526 119.914 -0.001 0.000 2.237 84 V HA -0.304 3.779 4.120 -0.061 0.000 0.245 84 V C 2.032 178.125 176.094 -0.002 0.000 1.046 84 V CA 1.667 63.965 62.300 -0.002 0.000 1.007 84 V CB -0.288 31.534 31.823 -0.003 0.000 0.638 84 V HN 0.662 nan 8.190 nan 0.000 0.445 85 K N -0.085 120.314 120.400 -0.001 0.000 2.063 85 K HA -0.222 4.061 4.320 -0.061 0.000 0.208 85 K C 2.136 178.736 176.600 -0.001 0.000 1.048 85 K CA 1.895 58.182 56.287 -0.001 0.000 0.928 85 K CB -0.264 32.236 32.500 -0.001 0.000 0.713 85 K HN 0.573 nan 8.250 nan 0.000 0.442 86 E N 0.430 120.630 120.200 0.000 0.000 2.110 86 E HA -0.175 4.138 4.350 -0.061 0.000 0.193 86 E C 2.056 178.657 176.600 0.002 0.000 0.988 86 E CA 1.015 57.416 56.400 0.001 0.000 0.804 86 E CB -0.093 29.609 29.700 0.002 0.000 0.745 86 E HN 0.348 nan 8.360 nan 0.000 0.458 87 A N 1.205 124.026 122.820 0.001 0.000 1.929 87 A HA -0.205 4.079 4.320 -0.061 0.000 0.216 87 A C 2.036 179.619 177.584 -0.002 0.000 1.176 87 A CA 1.104 53.140 52.037 -0.001 0.000 0.628 87 A CB -0.291 18.706 19.000 -0.004 0.000 0.816 87 A HN 0.151 nan 8.150 nan 0.000 0.444 88 Q N -0.564 119.235 119.800 -0.002 0.000 2.119 88 Q HA -0.071 4.233 4.340 -0.061 0.000 0.201 88 Q C 2.378 178.377 176.000 -0.002 0.000 0.972 88 Q CA 1.263 57.065 55.803 -0.002 0.000 0.847 88 Q CB -0.364 28.373 28.738 -0.001 0.000 0.903 88 Q HN 0.676 nan 8.270 nan 0.000 0.433 89 A N 1.105 123.924 122.820 -0.001 0.000 1.933 89 A HA -0.099 4.185 4.320 -0.061 0.000 0.218 89 A C 2.280 179.863 177.584 -0.002 0.000 1.175 89 A CA 1.482 53.518 52.037 -0.002 0.000 0.628 89 A CB -0.662 18.337 19.000 -0.001 0.000 0.814 89 A HN 0.389 nan 8.150 nan 0.000 0.444 90 A N -0.037 122.782 122.820 -0.001 0.000 1.877 90 A HA 0.168 4.451 4.320 -0.061 0.000 0.216 90 A C 2.510 180.092 177.584 -0.003 0.000 1.186 90 A CA 2.043 54.080 52.037 0.000 0.000 0.620 90 A CB -1.023 17.979 19.000 0.004 0.000 0.822 90 A HN 1.033 nan 8.150 nan 0.000 0.443 91 A N -0.724 122.094 122.820 -0.003 0.000 1.902 91 A HA -0.149 4.135 4.320 -0.061 0.000 0.217 91 A C 2.000 179.581 177.584 -0.006 0.000 1.181 91 A CA 1.704 53.738 52.037 -0.004 0.000 0.623 91 A CB -0.417 18.582 19.000 -0.002 0.000 0.818 91 A HN 0.444 nan 8.150 nan 0.000 0.443 92 E N -0.614 119.583 120.200 -0.005 0.000 2.106 92 E HA -0.178 4.135 4.350 -0.061 0.000 0.192 92 E C 2.185 178.778 176.600 -0.011 0.000 0.984 92 E CA 1.032 57.429 56.400 -0.006 0.000 0.806 92 E CB -0.252 29.446 29.700 -0.004 0.000 0.750 92 E HN 0.667 nan 8.360 nan 0.000 0.458 93 Q N 0.968 120.761 119.800 -0.011 0.000 2.119 93 Q HA -0.134 4.170 4.340 -0.061 0.000 0.201 93 Q C 2.216 178.202 176.000 -0.024 0.000 0.972 93 Q CA 0.882 56.676 55.803 -0.015 0.000 0.847 93 Q CB -0.102 28.629 28.738 -0.011 0.000 0.903 93 Q HN 0.307 nan 8.270 nan 0.000 0.433 94 L N -1.168 120.040 121.223 -0.025 0.000 2.551 94 L HA 0.068 4.372 4.340 -0.061 0.000 0.228 94 L C 1.734 178.572 176.870 -0.054 0.000 1.153 94 L CA 1.127 55.944 54.840 -0.039 0.000 0.851 94 L CB -0.482 41.558 42.059 -0.031 0.000 0.959 94 L HN -0.116 nan 8.230 nan 0.000 0.451 95 K N 0.568 120.943 120.400 -0.041 0.000 2.281 95 K HA -0.124 4.159 4.320 -0.061 0.000 0.203 95 K C 2.018 178.578 176.600 -0.066 0.000 1.046 95 K CA 1.656 57.916 56.287 -0.046 0.000 0.938 95 K CB -0.410 32.077 32.500 -0.022 0.000 0.737 95 K HN 0.754 nan 8.250 nan 0.000 0.458 96 T N -2.105 112.413 114.554 -0.061 0.000 2.915 96 T HA -0.095 4.219 4.350 -0.061 0.000 0.269 96 T C 1.909 176.547 174.700 -0.103 0.000 1.071 96 T CA 1.547 63.607 62.100 -0.067 0.000 1.132 96 T CB -0.340 68.498 68.868 -0.051 0.000 0.878 96 T HN 0.015 nan 8.240 nan 0.000 0.479 97 T N 1.280 115.761 114.554 -0.122 0.000 2.812 97 T HA -0.036 4.278 4.350 -0.061 0.000 0.264 97 T C 2.334 176.884 174.700 -0.250 0.000 1.042 97 T CA 1.116 63.114 62.100 -0.170 0.000 1.140 97 T CB -0.775 67.996 68.868 -0.162 0.000 0.870 97 T HN 0.547 nan 8.240 nan 0.000 0.445 98 C N 2.033 121.180 119.300 -0.255 0.000 2.413 98 C HA -0.091 4.333 4.460 -0.061 0.000 0.276 98 C C 2.711 177.357 174.990 -0.573 0.000 1.236 98 C CA 0.474 59.231 59.018 -0.436 0.000 1.735 98 C CB -1.449 26.135 27.740 -0.260 0.000 2.031 98 C HN 0.669 nan 8.230 nan 0.000 0.474 99 N N 1.293 119.841 118.700 -0.254 0.000 2.039 99 N HA -0.173 4.531 4.740 -0.061 0.000 0.193 99 N C 1.919 177.361 175.510 -0.113 0.000 1.044 99 N CA 1.770 54.749 53.050 -0.118 0.000 0.847 99 N CB -0.247 38.209 38.487 -0.052 0.000 1.030 99 N HN 0.457 nan 8.380 nan 0.000 0.422 100 A N 0.808 123.551 122.820 -0.130 0.000 1.917 100 A HA -0.228 4.056 4.320 -0.061 0.000 0.219 100 A C 2.802 180.315 177.584 -0.118 0.000 1.182 100 A CA 1.776 53.748 52.037 -0.110 0.000 0.633 100 A CB -1.420 17.515 19.000 -0.109 0.000 0.819 100 A HN 0.682 nan 8.150 nan 0.000 0.448 101 C N -1.130 118.070 119.300 -0.166 0.000 2.457 101 C HA -0.028 4.396 4.460 -0.061 0.000 0.278 101 C C 2.510 177.533 174.990 0.055 0.000 1.309 101 C CA 1.164 60.132 59.018 -0.083 0.000 1.735 101 C CB -1.600 26.003 27.740 -0.228 0.000 1.992 101 C HN 0.741 nan 8.230 nan 0.000 0.493 102 H N -0.124 118.936 119.070 -0.017 0.000 2.321 102 H HA -0.169 4.374 4.556 -0.022 0.000 0.300 102 H C 2.442 177.754 175.328 -0.027 0.000 1.087 102 H CA 1.814 57.870 56.048 0.012 0.000 1.319 102 H CB -0.140 29.623 29.762 0.002 0.000 1.379 102 H HN 0.605 nan 8.280 nan 0.000 0.501 103 Q N 0.699 120.539 119.800 0.067 0.000 2.152 103 Q HA -0.178 4.126 4.340 -0.061 0.000 0.206 103 Q C 1.982 177.921 176.000 -0.103 0.000 0.985 103 Q CA 1.463 57.255 55.803 -0.017 0.000 0.863 103 Q CB 0.047 28.760 28.738 -0.042 0.000 0.904 103 Q HN 0.495 nan 8.270 nan 0.000 0.422 104 K N -0.927 119.336 120.400 -0.228 0.000 2.166 104 K HA -0.032 4.252 4.320 -0.061 0.000 0.201 104 K C 0.934 177.156 176.600 -0.630 0.000 1.052 104 K CA 0.913 56.861 56.287 -0.564 0.000 0.969 104 K CB 0.362 32.251 32.500 -1.019 0.000 0.761 104 K HN 0.263 nan 8.250 nan 0.000 0.459 105 Y N -0.178 120.199 120.300 0.128 0.000 2.527 105 Y HA 0.245 4.755 4.550 -0.066 0.000 0.247 105 Y C 0.810 176.783 175.900 0.121 0.000 1.138 105 Y CA -0.812 57.366 58.100 0.130 0.000 1.228 105 Y CB 0.700 39.293 38.460 0.220 0.000 1.252 105 Y HN -0.113 nan 8.280 nan 0.000 0.531 106 R N 0.000 120.625 120.500 0.208 0.000 2.786 106 R HA 0.000 4.304 4.340 -0.061 0.000 0.208 106 R CA 0.000 56.173 56.100 0.121 0.000 0.921 106 R CB 0.000 30.311 30.300 0.018 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535