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 3hni_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWILIG 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 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 D N 0.177 120.577 120.400 0.001 0.000 2.411 2 D HA 0.394 5.033 4.640 -0.001 0.000 0.251 2 D C 1.191 177.500 176.300 0.015 0.000 1.201 2 D CA -0.494 53.510 54.000 0.006 0.000 0.996 2 D CB 0.374 41.178 40.800 0.006 0.000 1.101 2 D HN 0.415 nan 8.370 nan 0.000 0.504 3 L N -0.448 120.793 121.223 0.030 0.000 2.042 3 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 3 L C 2.001 178.914 176.870 0.071 0.000 1.076 3 L CA 1.790 56.668 54.840 0.064 0.000 0.749 3 L CB -0.292 41.827 42.059 0.100 0.000 0.893 3 L HN 0.429 nan 8.230 nan 0.000 0.432 4 E N -0.078 120.153 120.200 0.050 0.000 2.077 4 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 4 E C 1.807 178.430 176.600 0.039 0.000 0.989 4 E CA 1.408 57.834 56.400 0.043 0.000 0.800 4 E CB -0.270 29.445 29.700 0.026 0.000 0.746 4 E HN 0.470 nan 8.360 nan 0.000 0.452 5 D N 0.395 120.812 120.400 0.029 0.000 2.097 5 D HA -0.111 4.529 4.640 -0.001 0.000 0.195 5 D C 1.540 177.858 176.300 0.029 0.000 0.989 5 D CA 0.824 54.838 54.000 0.023 0.000 0.827 5 D CB -0.371 40.437 40.800 0.014 0.000 0.966 5 D HN 0.127 nan 8.370 nan 0.000 0.456 6 N N 0.410 119.128 118.700 0.030 0.000 2.149 6 N HA -0.113 4.627 4.740 -0.001 0.000 0.188 6 N C 1.821 177.370 175.510 0.066 0.000 1.019 6 N CA 0.774 53.844 53.050 0.033 0.000 0.857 6 N CB -0.194 38.297 38.487 0.008 0.000 0.997 6 N HN 0.198 nan 8.380 nan 0.000 0.426 7 M N 1.183 120.836 119.600 0.087 0.000 2.175 7 M HA -0.029 4.451 4.480 -0.001 0.000 0.264 7 M C 1.779 178.129 176.300 0.084 0.000 1.063 7 M CA 1.072 56.441 55.300 0.115 0.000 1.119 7 M CB -0.779 31.898 32.600 0.128 0.000 1.377 7 M HN 0.123 nan 8.290 nan 0.000 0.415 8 E N -0.273 119.961 120.200 0.057 0.000 2.051 8 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 8 E C 1.997 178.623 176.600 0.042 0.000 0.991 8 E CA 1.632 58.058 56.400 0.043 0.000 0.799 8 E CB -0.510 29.208 29.700 0.030 0.000 0.748 8 E HN 0.456 nan 8.360 nan 0.000 0.449 9 T N 2.501 117.078 114.554 0.040 0.000 2.665 9 T HA -0.162 4.188 4.350 -0.001 0.000 0.268 9 T C 1.886 176.613 174.700 0.044 0.000 1.035 9 T CA 0.867 62.988 62.100 0.035 0.000 1.151 9 T CB -0.215 68.670 68.868 0.028 0.000 0.862 9 T HN -0.008 nan 8.240 nan 0.000 0.438 10 L N 1.588 122.847 121.223 0.060 0.000 1.989 10 L HA -0.091 4.248 4.340 -0.001 0.000 0.211 10 L C 2.353 179.263 176.870 0.067 0.000 1.071 10 L CA 1.771 56.654 54.840 0.072 0.000 0.749 10 L CB -1.626 40.496 42.059 0.106 0.000 0.890 10 L HN 0.278 nan 8.230 nan 0.000 0.431 11 N N -0.374 118.368 118.700 0.070 0.000 2.106 11 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 11 N C 1.454 176.991 175.510 0.045 0.000 1.029 11 N CA 1.351 54.439 53.050 0.063 0.000 0.848 11 N CB 0.010 38.535 38.487 0.063 0.000 1.007 11 N HN 0.227 nan 8.380 nan 0.000 0.423 12 D N -0.255 120.168 120.400 0.038 0.000 2.123 12 D HA -0.122 4.517 4.640 -0.001 0.000 0.196 12 D C 1.328 177.644 176.300 0.027 0.000 0.992 12 D CA 1.158 55.175 54.000 0.029 0.000 0.833 12 D CB -0.534 40.281 40.800 0.025 0.000 0.954 12 D HN 0.430 nan 8.370 nan 0.000 0.455 13 N N -0.508 118.210 118.700 0.030 0.000 2.409 13 N HA -0.034 4.706 4.740 -0.001 0.000 0.179 13 N C 1.524 177.050 175.510 0.027 0.000 1.032 13 N CA -0.064 53.002 53.050 0.026 0.000 0.898 13 N CB 0.108 38.610 38.487 0.025 0.000 0.971 13 N HN -0.002 nan 8.380 nan 0.000 0.441 14 L N 1.655 122.897 121.223 0.033 0.000 2.046 14 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 14 L C 1.588 178.474 176.870 0.026 0.000 1.077 14 L CA 1.757 56.616 54.840 0.032 0.000 0.747 14 L CB -0.275 41.807 42.059 0.039 0.000 0.896 14 L HN 0.014 nan 8.230 nan 0.000 0.432 15 K N -1.291 119.124 120.400 0.026 0.000 2.057 15 K HA -0.102 4.218 4.320 -0.001 0.000 0.206 15 K C 1.984 178.595 176.600 0.018 0.000 1.050 15 K CA 1.398 57.698 56.287 0.022 0.000 0.935 15 K CB -0.404 32.109 32.500 0.022 0.000 0.715 15 K HN 0.226 nan 8.250 nan 0.000 0.439 16 V N 1.966 121.890 119.914 0.018 0.000 2.392 16 V HA -0.253 3.867 4.120 -0.001 0.000 0.249 16 V C 2.158 178.260 176.094 0.014 0.000 1.059 16 V CA 1.663 63.972 62.300 0.015 0.000 1.051 16 V CB -0.370 31.462 31.823 0.014 0.000 0.658 16 V HN 0.270 nan 8.190 nan 0.000 0.455 17 I N -0.502 120.078 120.570 0.015 0.000 2.315 17 I HA -0.221 3.949 4.170 -0.001 0.000 0.248 17 I C 2.469 178.594 176.117 0.013 0.000 1.117 17 I CA 1.407 62.716 61.300 0.014 0.000 1.404 17 I CB -0.289 37.720 38.000 0.015 0.000 1.071 17 I HN 0.314 nan 8.210 nan 0.000 0.419 18 E N 0.918 121.127 120.200 0.015 0.000 2.077 18 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 18 E C 1.950 178.557 176.600 0.011 0.000 0.989 18 E CA 1.272 57.680 56.400 0.013 0.000 0.800 18 E CB 0.066 29.775 29.700 0.015 0.000 0.746 18 E HN 0.347 nan 8.360 nan 0.000 0.452 19 K N 0.062 120.469 120.400 0.011 0.000 2.400 19 K HA 0.190 4.509 4.320 -0.001 0.000 0.194 19 K C 0.343 176.948 176.600 0.009 0.000 1.033 19 K CA 0.065 56.358 56.287 0.010 0.000 1.021 19 K CB 0.515 33.021 32.500 0.010 0.000 0.808 19 K HN 0.030 nan 8.250 nan 0.000 0.505 20 A N 1.457 124.282 122.820 0.009 0.000 2.483 20 A HA -0.040 4.280 4.320 -0.001 0.000 0.238 20 A C -0.014 177.574 177.584 0.007 0.000 1.070 20 A CA 0.263 52.305 52.037 0.008 0.000 0.770 20 A CB 0.192 19.197 19.000 0.008 0.000 1.008 20 A HN 0.132 nan 8.150 nan 0.000 0.497 21 D N -0.777 119.627 120.400 0.006 0.000 2.417 21 D HA 0.136 4.776 4.640 -0.001 0.000 0.207 21 D C 0.047 176.351 176.300 0.005 0.000 1.075 21 D CA 0.825 54.829 54.000 0.006 0.000 0.851 21 D CB 0.200 41.004 40.800 0.005 0.000 0.976 21 D HN 0.788 nan 8.370 nan 0.000 0.505 22 N N -1.520 117.184 118.700 0.006 0.000 2.774 22 N HA 0.457 5.197 4.740 -0.001 0.000 0.264 22 N C 0.172 175.685 175.510 0.006 0.000 1.415 22 N CA -0.560 52.494 53.050 0.005 0.000 0.815 22 N CB 0.942 39.432 38.487 0.005 0.000 1.514 22 N HN -0.206 nan 8.380 nan 0.000 0.523 23 A N -0.267 122.557 122.820 0.006 0.000 2.014 23 A HA 0.260 4.579 4.320 -0.001 0.000 0.218 23 A C 2.018 179.605 177.584 0.005 0.000 1.163 23 A CA 1.529 53.570 52.037 0.006 0.000 0.652 23 A CB -1.366 17.638 19.000 0.007 0.000 0.808 23 A HN 0.869 nan 8.150 nan 0.000 0.449 24 A N -0.186 122.637 122.820 0.005 0.000 1.908 24 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 24 A C 2.100 179.687 177.584 0.004 0.000 1.181 24 A CA 1.815 53.855 52.037 0.005 0.000 0.627 24 A CB -0.543 18.460 19.000 0.005 0.000 0.818 24 A HN 0.623 nan 8.150 nan 0.000 0.445 25 Q N -0.495 119.308 119.800 0.005 0.000 2.079 25 Q HA -0.086 4.254 4.340 -0.001 0.000 0.200 25 Q C 2.118 178.122 176.000 0.006 0.000 0.974 25 Q CA 1.684 57.491 55.803 0.006 0.000 0.840 25 Q CB -0.387 28.355 28.738 0.006 0.000 0.898 25 Q HN 0.506 nan 8.270 nan 0.000 0.430 26 V N 1.125 121.043 119.914 0.006 0.000 2.261 26 V HA -0.293 3.827 4.120 -0.001 0.000 0.246 26 V C 2.218 178.314 176.094 0.004 0.000 1.047 26 V CA 2.038 64.342 62.300 0.006 0.000 1.015 26 V CB -0.632 31.194 31.823 0.006 0.000 0.642 26 V HN 0.286 nan 8.190 nan 0.000 0.446 27 K N 0.332 120.733 120.400 0.002 0.000 2.034 27 K HA -0.308 4.012 4.320 -0.001 0.000 0.214 27 K C 1.994 178.593 176.600 -0.001 0.000 1.051 27 K CA 2.428 58.714 56.287 -0.002 0.000 0.931 27 K CB -0.452 32.048 32.500 -0.001 0.000 0.715 27 K HN 0.470 nan 8.250 nan 0.000 0.446 28 D N -0.573 119.828 120.400 0.002 0.000 2.123 28 D HA -0.122 4.517 4.640 -0.001 0.000 0.196 28 D C 1.653 177.956 176.300 0.005 0.000 0.992 28 D CA 1.506 55.508 54.000 0.003 0.000 0.833 28 D CB -0.142 40.660 40.800 0.004 0.000 0.954 28 D HN 0.376 nan 8.370 nan 0.000 0.455 29 A N -0.169 122.655 122.820 0.007 0.000 1.930 29 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 29 A C 2.410 180.002 177.584 0.013 0.000 1.175 29 A CA 0.862 52.906 52.037 0.011 0.000 0.627 29 A CB -0.715 18.292 19.000 0.013 0.000 0.815 29 A HN 0.327 nan 8.150 nan 0.000 0.443 30 L N -0.640 120.589 121.223 0.009 0.000 2.093 30 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 30 L C 2.778 179.653 176.870 0.009 0.000 1.085 30 L CA 1.669 56.515 54.840 0.010 0.000 0.755 30 L CB -0.787 41.274 42.059 0.002 0.000 0.904 30 L HN 0.350 nan 8.230 nan 0.000 0.435 31 T N -0.422 114.133 114.554 0.002 0.000 2.684 31 T HA -0.229 4.121 4.350 -0.001 0.000 0.267 31 T C 1.894 176.596 174.700 0.004 0.000 1.036 31 T CA 1.433 63.532 62.100 -0.000 0.000 1.148 31 T CB -0.125 68.741 68.868 -0.004 0.000 0.863 31 T HN 0.279 nan 8.240 nan 0.000 0.436 32 K N 0.568 120.972 120.400 0.007 0.000 2.097 32 K HA 0.081 4.401 4.320 -0.001 0.000 0.205 32 K C 2.394 179.003 176.600 0.015 0.000 1.050 32 K CA 1.128 57.421 56.287 0.009 0.000 0.938 32 K CB -0.227 32.280 32.500 0.010 0.000 0.718 32 K HN 0.324 nan 8.250 nan 0.000 0.442 33 M N 0.254 119.868 119.600 0.022 0.000 2.117 33 M HA -0.166 4.313 4.480 -0.001 0.000 0.262 33 M C 2.412 178.733 176.300 0.035 0.000 1.065 33 M CA 1.652 56.973 55.300 0.034 0.000 1.114 33 M CB -0.333 32.291 32.600 0.040 0.000 1.361 33 M HN 0.227 nan 8.290 nan 0.000 0.408 34 A N 0.311 123.146 122.820 0.027 0.000 1.902 34 A HA -0.041 4.278 4.320 -0.001 0.000 0.217 34 A C 2.359 179.946 177.584 0.005 0.000 1.181 34 A CA 1.857 53.908 52.037 0.024 0.000 0.623 34 A CB -0.897 18.113 19.000 0.017 0.000 0.818 34 A HN 0.497 nan 8.150 nan 0.000 0.443 35 A N -0.135 122.683 122.820 -0.002 0.000 1.902 35 A HA 0.176 4.495 4.320 -0.001 0.000 0.217 35 A C 2.497 180.070 177.584 -0.020 0.000 1.181 35 A CA 2.038 54.067 52.037 -0.015 0.000 0.623 35 A CB -0.975 18.018 19.000 -0.012 0.000 0.818 35 A HN 1.024 nan 8.150 nan 0.000 0.443 36 A N -0.202 122.614 122.820 -0.007 0.000 1.898 36 A HA 0.192 4.512 4.320 -0.001 0.000 0.216 36 A C 2.494 180.054 177.584 -0.040 0.000 1.181 36 A CA 2.028 54.059 52.037 -0.010 0.000 0.620 36 A CB -0.954 18.057 19.000 0.018 0.000 0.819 36 A HN 1.000 nan 8.150 nan 0.000 0.442 37 A N -0.145 122.666 122.820 -0.014 0.000 1.873 37 A HA 0.212 4.532 4.320 -0.001 0.000 0.215 37 A C 2.507 180.014 177.584 -0.128 0.000 1.186 37 A CA 1.950 53.968 52.037 -0.032 0.000 0.616 37 A CB -1.033 18.026 19.000 0.098 0.000 0.823 37 A HN 1.043 nan 8.150 nan 0.000 0.442 38 A N -0.281 122.505 122.820 -0.058 0.000 1.933 38 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 38 A C 1.833 179.370 177.584 -0.079 0.000 1.175 38 A CA 2.187 54.183 52.037 -0.068 0.000 0.628 38 A CB -0.631 18.326 19.000 -0.071 0.000 0.814 38 A HN 0.509 nan 8.150 nan 0.000 0.444 39 D N -0.642 119.705 120.400 -0.088 0.000 2.224 39 D HA 0.105 4.744 4.640 -0.001 0.000 0.205 39 D C 1.946 178.175 176.300 -0.119 0.000 0.965 39 D CA 1.093 55.047 54.000 -0.075 0.000 0.852 39 D CB -0.123 40.644 40.800 -0.055 0.000 0.947 39 D HN 0.338 nan 8.370 nan 0.000 0.494 40 A N 0.343 123.011 122.820 -0.254 0.000 2.067 40 A HA -0.135 4.185 4.320 -0.001 0.000 0.219 40 A C 2.072 179.325 177.584 -0.552 0.000 1.158 40 A CA 0.688 52.457 52.037 -0.447 0.000 0.661 40 A CB -1.245 17.303 19.000 -0.754 0.000 0.801 40 A HN 0.570 nan 8.150 nan 0.000 0.452 41 W N 2.022 122.929 121.300 -0.654 0.000 2.290 41 W HA -0.311 4.350 4.660 0.001 0.000 0.311 41 W C 1.955 178.335 176.519 -0.233 0.000 1.238 41 W CA 2.681 59.739 57.345 -0.478 0.000 1.255 41 W CB -0.423 28.843 29.460 -0.323 0.000 1.145 41 W HN 0.523 nan 8.180 nan 0.000 0.506 42 S N -0.270 115.456 115.700 0.043 0.000 2.593 42 S HA 0.341 4.811 4.470 -0.001 0.000 0.217 42 S C 0.780 175.371 174.600 -0.016 0.000 0.966 42 S CA 0.241 58.465 58.200 0.040 0.000 0.914 42 S CB -0.451 62.796 63.200 0.079 0.000 0.776 42 S HN 0.272 nan 8.310 nan 0.000 0.523 43 A N 1.705 124.515 122.820 -0.016 0.000 2.371 43 A HA 0.553 4.873 4.320 -0.001 0.000 0.257 43 A C 0.252 177.862 177.584 0.044 0.000 1.089 43 A CA -0.267 51.788 52.037 0.030 0.000 0.794 43 A CB 0.138 19.177 19.000 0.065 0.000 1.029 43 A HN 0.307 nan 8.150 nan 0.000 0.488 44 T N 4.832 119.365 114.554 -0.035 0.000 2.758 44 T HA 0.536 4.886 4.350 -0.001 0.000 0.285 44 T C -2.454 172.134 174.700 -0.186 0.000 0.981 44 T CA -0.771 61.243 62.100 -0.142 0.000 0.965 44 T CB 1.008 69.801 68.868 -0.124 0.000 0.927 44 T HN 0.602 nan 8.240 nan 0.000 0.448 45 P HA 0.267 nan 4.420 nan 0.000 0.275 45 P C -2.234 174.938 177.300 -0.213 0.000 1.228 45 P CA -1.695 61.206 63.100 -0.331 0.000 0.786 45 P CB 0.689 31.972 31.700 -0.695 0.000 0.927 46 P HA -0.156 nan 4.420 nan 0.000 0.216 46 P C 1.306 178.560 177.300 -0.078 0.000 1.150 46 P CA 1.651 64.705 63.100 -0.077 0.000 0.843 46 P CB 0.015 31.689 31.700 -0.043 0.000 0.787 47 K N -0.851 119.503 120.400 -0.077 0.000 2.362 47 K HA 0.054 4.374 4.320 -0.001 0.000 0.200 47 K C 1.405 177.966 176.600 -0.065 0.000 1.046 47 K CA 0.784 57.043 56.287 -0.047 0.000 0.952 47 K CB -0.472 32.030 32.500 0.003 0.000 0.753 47 K HN 0.291 nan 8.250 nan 0.000 0.466 48 L N -0.086 121.050 121.223 -0.144 0.000 2.910 48 L HA 0.179 4.519 4.340 -0.001 0.000 0.252 48 L C 1.371 178.154 176.870 -0.146 0.000 1.195 48 L CA -0.128 54.615 54.840 -0.162 0.000 1.003 48 L CB 0.231 42.114 42.059 -0.294 0.000 1.328 48 L HN 0.054 nan 8.230 nan 0.000 0.540 49 E N 1.315 121.447 120.200 -0.114 0.000 2.097 49 E HA -0.255 4.094 4.350 -0.001 0.000 0.196 49 E C 1.200 177.759 176.600 -0.069 0.000 1.000 49 E CA 1.853 58.201 56.400 -0.087 0.000 0.804 49 E CB 0.135 29.796 29.700 -0.064 0.000 0.740 49 E HN 0.610 nan 8.360 nan 0.000 0.454 50 D N 0.181 120.546 120.400 -0.058 0.000 2.363 50 D HA -0.052 4.588 4.640 -0.001 0.000 0.220 50 D C 0.349 176.623 176.300 -0.043 0.000 0.994 50 D CA 0.512 54.487 54.000 -0.042 0.000 0.890 50 D CB 0.089 40.870 40.800 -0.031 0.000 0.906 50 D HN -0.122 nan 8.370 nan 0.000 0.530 51 K N 0.812 121.177 120.400 -0.058 0.000 2.118 51 K HA 0.319 4.638 4.320 -0.001 0.000 0.267 51 K C 0.182 176.741 176.600 -0.067 0.000 0.991 51 K CA -0.597 55.655 56.287 -0.058 0.000 0.916 51 K CB 1.571 34.032 32.500 -0.066 0.000 1.041 51 K HN -0.066 nan 8.250 nan 0.000 0.455 52 S N 3.077 118.744 115.700 -0.055 0.000 2.558 52 S HA 0.013 4.483 4.470 -0.001 0.000 0.288 52 S C -1.549 172.996 174.600 -0.092 0.000 1.318 52 S CA -0.846 57.320 58.200 -0.056 0.000 1.056 52 S CB 0.198 63.377 63.200 -0.035 0.000 0.853 52 S HN 0.343 nan 8.310 nan 0.000 0.505 53 P HA -0.038 nan 4.420 nan 0.000 0.222 53 P C 0.023 177.226 177.300 -0.163 0.000 1.147 53 P CA 0.972 64.008 63.100 -0.107 0.000 0.790 53 P CB 0.058 31.721 31.700 -0.063 0.000 0.780 54 D N -1.479 118.833 120.400 -0.147 0.000 2.670 54 D HA 0.071 4.711 4.640 -0.001 0.000 0.255 54 D C 0.174 176.352 176.300 -0.205 0.000 1.286 54 D CA 0.051 53.926 54.000 -0.208 0.000 0.830 54 D CB 0.002 40.807 40.800 0.007 0.000 1.065 54 D HN 0.157 nan 8.370 nan 0.000 0.486 55 S N 0.196 115.765 115.700 -0.219 0.000 2.614 55 S HA 0.269 4.739 4.470 -0.001 0.000 0.265 55 S C -1.654 172.930 174.600 -0.027 0.000 1.303 55 S CA -0.871 57.281 58.200 -0.081 0.000 1.000 55 S CB 1.831 64.992 63.200 -0.064 0.000 0.935 55 S HN -0.231 nan 8.310 nan 0.000 0.551 56 P HA -0.093 nan 4.420 nan 0.000 0.216 56 P C 1.003 178.391 177.300 0.146 0.000 1.150 56 P CA 1.282 64.511 63.100 0.216 0.000 0.837 56 P CB -0.028 31.756 31.700 0.139 0.000 0.786 57 E N -1.253 118.995 120.200 0.079 0.000 2.077 57 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 57 E C 2.026 178.610 176.600 -0.027 0.000 0.989 57 E CA 1.244 57.698 56.400 0.090 0.000 0.800 57 E CB -0.762 28.985 29.700 0.079 0.000 0.746 57 E HN 0.139 nan 8.360 nan 0.000 0.452 58 M N -0.189 119.334 119.600 -0.128 0.000 2.175 58 M HA -0.094 4.386 4.480 -0.001 0.000 0.264 58 M C 1.814 178.009 176.300 -0.175 0.000 1.063 58 M CA 1.623 56.799 55.300 -0.208 0.000 1.119 58 M CB -0.903 31.532 32.600 -0.275 0.000 1.377 58 M HN 0.289 nan 8.290 nan 0.000 0.415 59 H N -0.608 118.450 119.070 -0.020 0.000 2.353 59 H HA -0.141 4.414 4.556 -0.001 0.000 0.300 59 H C 2.051 177.403 175.328 0.040 0.000 1.090 59 H CA 1.494 57.546 56.048 0.007 0.000 1.327 59 H CB 0.044 29.854 29.762 0.081 0.000 1.383 59 H HN 0.395 nan 8.280 nan 0.000 0.508 60 D N -0.021 120.492 120.400 0.188 0.000 2.144 60 D HA -0.154 4.486 4.640 -0.001 0.000 0.200 60 D C 1.909 178.285 176.300 0.127 0.000 0.978 60 D CA 0.573 54.689 54.000 0.194 0.000 0.833 60 D CB -0.009 40.939 40.800 0.248 0.000 0.961 60 D HN 0.227 nan 8.370 nan 0.000 0.470 61 F N 2.174 121.951 119.950 -0.288 0.000 2.075 61 F HA -0.093 4.434 4.527 -0.001 0.000 0.297 61 F C 2.481 178.033 175.800 -0.412 0.000 1.113 61 F CA 1.410 59.054 58.000 -0.593 0.000 1.218 61 F CB -0.242 38.226 39.000 -0.886 0.000 0.984 61 F HN -0.198 nan 8.300 nan 0.000 0.472 62 R N -0.981 119.242 120.500 -0.463 0.000 2.152 62 R HA -0.195 4.145 4.340 -0.001 0.000 0.232 62 R C 2.421 178.319 176.300 -0.669 0.000 1.117 62 R CA 1.141 56.745 56.100 -0.827 0.000 0.981 62 R CB -0.862 28.731 30.300 -1.177 0.000 0.870 62 R HN 0.458 nan 8.270 nan 0.000 0.451 63 H N 0.257 119.152 119.070 -0.292 0.000 2.387 63 H HA -0.091 4.465 4.556 -0.001 0.000 0.299 63 H C 1.872 177.243 175.328 0.073 0.000 1.099 63 H CA 1.852 57.981 56.048 0.135 0.000 1.315 63 H CB -0.054 29.861 29.762 0.254 0.000 1.380 63 H HN 0.296 nan 8.280 nan 0.000 0.513 64 G N -0.530 108.233 108.800 -0.062 0.000 2.432 64 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.219 64 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.219 64 G C 1.624 176.362 174.900 -0.270 0.000 1.135 64 G CA 0.509 45.493 45.100 -0.192 0.000 0.767 64 G HN 0.391 nan 8.290 nan 0.000 0.550 65 F N -0.957 118.863 119.950 -0.216 0.000 2.259 65 F HA 0.060 4.587 4.527 -0.001 0.000 0.298 65 F C 2.533 178.419 175.800 0.144 0.000 1.088 65 F CA 0.146 58.087 58.000 -0.097 0.000 1.358 65 F CB -0.055 38.829 39.000 -0.193 0.000 1.040 65 F HN 0.058 nan 8.300 nan 0.000 0.505 66 W N 0.539 121.993 121.300 0.255 0.000 2.335 66 W HA -0.215 4.444 4.660 -0.001 0.000 0.311 66 W C 2.285 178.817 176.519 0.021 0.000 1.213 66 W CA 1.054 58.487 57.345 0.148 0.000 1.274 66 W CB -0.986 28.454 29.460 -0.034 0.000 1.148 66 W HN -0.032 nan 8.180 nan 0.000 0.498 67 I N -0.394 120.288 120.570 0.186 0.000 2.179 67 I HA -0.266 3.904 4.170 -0.001 0.000 0.242 67 I C 2.366 178.553 176.117 0.116 0.000 1.088 67 I CA 1.124 62.491 61.300 0.111 0.000 1.357 67 I CB -1.816 36.240 38.000 0.094 0.000 1.051 67 I HN -0.047 nan 8.210 nan 0.000 0.409 68 L N 0.984 122.278 121.223 0.117 0.000 2.012 68 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 68 L C 2.428 179.385 176.870 0.146 0.000 1.073 68 L CA 1.778 56.688 54.840 0.117 0.000 0.748 68 L CB -0.613 41.529 42.059 0.139 0.000 0.891 68 L HN 0.084 nan 8.230 nan 0.000 0.431 69 I N -0.731 119.955 120.570 0.194 0.000 2.226 69 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 69 I C 2.445 178.657 176.117 0.160 0.000 1.100 69 I CA 1.395 62.798 61.300 0.171 0.000 1.374 69 I CB -0.988 37.128 38.000 0.193 0.000 1.057 69 I HN 0.426 nan 8.210 nan 0.000 0.413 70 G N -0.161 108.739 108.800 0.166 0.000 2.440 70 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.218 70 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.218 70 G C 1.568 176.567 174.900 0.165 0.000 1.154 70 G CA 0.551 45.754 45.100 0.172 0.000 0.767 70 G HN 0.421 nan 8.290 nan 0.000 0.552 71 Q N -0.334 119.536 119.800 0.116 0.000 2.083 71 Q HA 0.086 4.425 4.340 -0.001 0.000 0.198 71 Q C 2.618 178.658 176.000 0.066 0.000 0.969 71 Q CA 0.719 56.569 55.803 0.079 0.000 0.838 71 Q CB -0.133 28.642 28.738 0.062 0.000 0.900 71 Q HN 0.518 nan 8.270 nan 0.000 0.436 72 I N 0.387 121.007 120.570 0.082 0.000 2.163 72 I HA -0.344 3.825 4.170 -0.001 0.000 0.243 72 I C 2.601 178.754 176.117 0.059 0.000 1.085 72 I CA 1.432 62.770 61.300 0.063 0.000 1.347 72 I CB -0.564 37.478 38.000 0.070 0.000 1.044 72 I HN 0.386 nan 8.210 nan 0.000 0.408 73 H N 0.782 119.847 119.070 -0.007 0.000 2.289 73 H HA -0.296 4.259 4.556 -0.001 0.000 0.294 73 H C 1.852 177.147 175.328 -0.056 0.000 1.095 73 H CA 2.524 58.541 56.048 -0.051 0.000 1.256 73 H CB -0.048 29.711 29.762 -0.005 0.000 1.359 73 H HN 0.380 nan 8.280 nan 0.000 0.487 74 D N -0.187 120.103 120.400 -0.184 0.000 2.117 74 D HA -0.058 4.582 4.640 -0.001 0.000 0.198 74 D C 2.376 178.630 176.300 -0.076 0.000 0.982 74 D CA 1.428 55.325 54.000 -0.172 0.000 0.828 74 D CB -0.266 40.504 40.800 -0.050 0.000 0.967 74 D HN 0.481 nan 8.370 nan 0.000 0.464 75 A N 0.043 122.837 122.820 -0.042 0.000 1.933 75 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 75 A C 2.097 179.661 177.584 -0.033 0.000 1.175 75 A CA 1.139 53.165 52.037 -0.019 0.000 0.628 75 A CB -0.824 18.175 19.000 -0.001 0.000 0.814 75 A HN 0.396 nan 8.150 nan 0.000 0.444 76 L N -0.789 120.388 121.223 -0.076 0.000 2.093 76 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 76 L C 2.328 179.138 176.870 -0.101 0.000 1.085 76 L CA 2.052 56.835 54.840 -0.095 0.000 0.755 76 L CB -0.795 41.194 42.059 -0.117 0.000 0.904 76 L HN 0.499 nan 8.230 nan 0.000 0.435 77 H N -0.380 118.639 119.070 -0.085 0.000 2.319 77 H HA -0.146 4.409 4.556 -0.001 0.000 0.299 77 H C 2.342 177.638 175.328 -0.053 0.000 1.092 77 H CA 2.117 58.116 56.048 -0.081 0.000 1.302 77 H CB -0.362 29.315 29.762 -0.142 0.000 1.373 77 H HN 0.349 nan 8.280 nan 0.000 0.497 78 L N -0.047 121.220 121.223 0.072 0.000 2.046 78 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 78 L C 2.915 179.798 176.870 0.023 0.000 1.077 78 L CA 1.034 55.894 54.840 0.034 0.000 0.747 78 L CB -0.555 41.514 42.059 0.016 0.000 0.896 78 L HN 0.216 nan 8.230 nan 0.000 0.432 79 A N 0.564 123.392 122.820 0.014 0.000 1.902 79 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 79 A C 1.975 179.568 177.584 0.014 0.000 1.181 79 A CA 2.199 54.242 52.037 0.009 0.000 0.623 79 A CB -0.911 18.089 19.000 0.001 0.000 0.818 79 A HN 0.548 nan 8.150 nan 0.000 0.443 80 N N -0.201 118.512 118.700 0.021 0.000 2.205 80 N HA -0.162 4.578 4.740 -0.001 0.000 0.186 80 N C 1.368 176.897 175.510 0.032 0.000 1.015 80 N CA 1.334 54.402 53.050 0.031 0.000 0.862 80 N CB -0.185 38.334 38.487 0.055 0.000 0.986 80 N HN 0.633 nan 8.380 nan 0.000 0.429 81 E N -0.263 119.957 120.200 0.034 0.000 2.511 81 E HA 0.032 4.382 4.350 -0.001 0.000 0.196 81 E C 0.941 177.549 176.600 0.014 0.000 1.066 81 E CA 0.164 56.577 56.400 0.022 0.000 0.871 81 E CB 0.161 29.871 29.700 0.018 0.000 0.863 81 E HN 0.459 nan 8.360 nan 0.000 0.520 82 G N 2.124 110.932 108.800 0.013 0.000 2.136 82 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.242 82 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.242 82 G C 0.148 175.052 174.900 0.008 0.000 0.989 82 G CA 0.030 45.136 45.100 0.009 0.000 0.682 82 G HN 0.179 nan 8.290 nan 0.000 0.522 83 K N 1.156 121.561 120.400 0.009 0.000 2.333 83 K HA 0.425 4.744 4.320 -0.001 0.000 0.241 83 K C 1.823 178.427 176.600 0.007 0.000 1.193 83 K CA -0.100 56.191 56.287 0.007 0.000 1.142 83 K CB 0.685 33.189 32.500 0.006 0.000 1.731 83 K HN 0.200 nan 8.250 nan 0.000 0.344 84 V N 0.901 120.819 119.914 0.006 0.000 2.261 84 V HA -0.277 3.843 4.120 -0.001 0.000 0.246 84 V C 2.145 178.243 176.094 0.006 0.000 1.047 84 V CA 1.319 63.623 62.300 0.006 0.000 1.015 84 V CB -0.328 31.499 31.823 0.006 0.000 0.642 84 V HN 0.522 nan 8.190 nan 0.000 0.446 85 K N 0.782 121.186 120.400 0.006 0.000 2.032 85 K HA -0.181 4.139 4.320 -0.001 0.000 0.209 85 K C 2.180 178.784 176.600 0.006 0.000 1.048 85 K CA 1.851 58.141 56.287 0.006 0.000 0.927 85 K CB -0.554 31.949 32.500 0.005 0.000 0.712 85 K HN 0.770 nan 8.250 nan 0.000 0.441 86 E N 0.504 120.707 120.200 0.005 0.000 2.208 86 E HA -0.068 4.282 4.350 -0.001 0.000 0.193 86 E C 1.911 178.515 176.600 0.006 0.000 0.988 86 E CA 0.933 57.337 56.400 0.005 0.000 0.828 86 E CB -0.306 29.397 29.700 0.004 0.000 0.763 86 E HN 0.174 nan 8.360 nan 0.000 0.478 87 A N 1.675 124.499 122.820 0.007 0.000 1.898 87 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 87 A C 2.234 179.823 177.584 0.008 0.000 1.181 87 A CA 1.421 53.462 52.037 0.007 0.000 0.620 87 A CB -0.485 18.518 19.000 0.006 0.000 0.819 87 A HN 0.225 nan 8.150 nan 0.000 0.442 88 Q N -0.622 119.183 119.800 0.008 0.000 2.167 88 Q HA -0.062 4.277 4.340 -0.001 0.000 0.202 88 Q C 2.360 178.367 176.000 0.010 0.000 0.970 88 Q CA 1.266 57.075 55.803 0.010 0.000 0.855 88 Q CB -0.349 28.395 28.738 0.009 0.000 0.911 88 Q HN 0.693 nan 8.270 nan 0.000 0.438 89 A N 0.995 123.820 122.820 0.009 0.000 1.898 89 A HA -0.076 4.244 4.320 -0.001 0.000 0.216 89 A C 2.302 179.892 177.584 0.010 0.000 1.181 89 A CA 1.407 53.449 52.037 0.009 0.000 0.620 89 A CB -0.797 18.207 19.000 0.007 0.000 0.819 89 A HN 0.386 nan 8.150 nan 0.000 0.442 90 A N 0.012 122.838 122.820 0.010 0.000 1.908 90 A HA 0.092 4.411 4.320 -0.001 0.000 0.218 90 A C 2.486 180.079 177.584 0.015 0.000 1.181 90 A CA 2.248 54.292 52.037 0.012 0.000 0.627 90 A CB -1.000 18.006 19.000 0.010 0.000 0.818 90 A HN 1.072 nan 8.150 nan 0.000 0.445 91 A N -0.909 121.920 122.820 0.015 0.000 1.933 91 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 91 A C 2.060 179.655 177.584 0.018 0.000 1.175 91 A CA 1.633 53.681 52.037 0.018 0.000 0.628 91 A CB -0.436 18.574 19.000 0.018 0.000 0.814 91 A HN 0.541 nan 8.150 nan 0.000 0.444 92 E N -0.164 120.045 120.200 0.016 0.000 2.106 92 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 92 E C 2.179 178.787 176.600 0.014 0.000 0.984 92 E CA 1.349 57.758 56.400 0.015 0.000 0.806 92 E CB -0.136 29.572 29.700 0.013 0.000 0.750 92 E HN 0.795 nan 8.360 nan 0.000 0.458 93 Q N 0.155 119.963 119.800 0.013 0.000 2.167 93 Q HA -0.088 4.252 4.340 -0.001 0.000 0.202 93 Q C 2.428 178.435 176.000 0.012 0.000 0.970 93 Q CA 0.772 56.582 55.803 0.012 0.000 0.855 93 Q CB -0.093 28.652 28.738 0.013 0.000 0.911 93 Q HN 0.270 nan 8.270 nan 0.000 0.438 94 L N 0.882 122.114 121.223 0.015 0.000 2.129 94 L HA -0.263 4.077 4.340 -0.001 0.000 0.212 94 L C 2.207 179.078 176.870 0.002 0.000 1.087 94 L CA 1.267 56.116 54.840 0.014 0.000 0.757 94 L CB -0.384 41.689 42.059 0.023 0.000 0.896 94 L HN 0.191 nan 8.230 nan 0.000 0.434 95 K N -0.577 119.826 120.400 0.004 0.000 2.160 95 K HA -0.179 4.141 4.320 -0.001 0.000 0.206 95 K C 1.990 178.577 176.600 -0.021 0.000 1.047 95 K CA 1.832 58.117 56.287 -0.002 0.000 0.930 95 K CB -0.311 32.196 32.500 0.012 0.000 0.720 95 K HN 0.395 nan 8.250 nan 0.000 0.450 96 T N 0.496 115.042 114.554 -0.014 0.000 2.699 96 T HA -0.168 4.182 4.350 -0.001 0.000 0.268 96 T C 1.910 176.584 174.700 -0.042 0.000 1.036 96 T CA 1.985 64.073 62.100 -0.019 0.000 1.147 96 T CB -0.478 68.387 68.868 -0.005 0.000 0.862 96 T HN 0.291 nan 8.240 nan 0.000 0.446 97 T N 1.493 116.020 114.554 -0.045 0.000 2.737 97 T HA -0.111 4.239 4.350 -0.001 0.000 0.265 97 T C 2.406 177.010 174.700 -0.160 0.000 1.038 97 T CA 1.272 63.329 62.100 -0.071 0.000 1.144 97 T CB -0.809 68.036 68.868 -0.038 0.000 0.866 97 T HN 0.483 nan 8.240 nan 0.000 0.434 98 C N 1.895 121.089 119.300 -0.177 0.000 2.393 98 C HA -0.141 4.319 4.460 -0.001 0.000 0.276 98 C C 2.668 177.318 174.990 -0.568 0.000 1.215 98 C CA 0.826 59.630 59.018 -0.356 0.000 1.743 98 C CB -1.604 26.036 27.740 -0.166 0.000 2.044 98 C HN 0.649 nan 8.230 nan 0.000 0.464 99 N N 1.102 119.660 118.700 -0.238 0.000 2.084 99 N HA -0.106 4.634 4.740 -0.001 0.000 0.190 99 N C 1.908 177.364 175.510 -0.091 0.000 1.030 99 N CA 1.299 54.285 53.050 -0.105 0.000 0.849 99 N CB -0.272 38.203 38.487 -0.019 0.000 1.012 99 N HN 0.548 nan 8.380 nan 0.000 0.423 100 A N 0.422 123.184 122.820 -0.097 0.000 1.902 100 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 100 A C 2.496 180.044 177.584 -0.062 0.000 1.181 100 A CA 1.252 53.251 52.037 -0.063 0.000 0.623 100 A CB -1.159 17.813 19.000 -0.046 0.000 0.818 100 A HN 0.574 nan 8.150 nan 0.000 0.443 101 C N -0.848 118.394 119.300 -0.097 0.000 2.466 101 C HA -0.053 4.407 4.460 -0.001 0.000 0.278 101 C C 2.535 177.618 174.990 0.154 0.000 1.288 101 C CA 1.231 60.261 59.018 0.019 0.000 1.722 101 C CB -1.588 26.071 27.740 -0.135 0.000 2.017 101 C HN 0.748 nan 8.230 nan 0.000 0.488 102 H N -0.075 119.032 119.070 0.063 0.000 2.353 102 H HA -0.153 4.402 4.556 -0.001 0.000 0.300 102 H C 2.437 177.776 175.328 0.018 0.000 1.090 102 H CA 1.738 57.824 56.048 0.064 0.000 1.327 102 H CB -0.122 29.666 29.762 0.044 0.000 1.383 102 H HN 0.621 nan 8.280 nan 0.000 0.508 103 Q N 0.812 120.672 119.800 0.101 0.000 2.181 103 Q HA -0.153 4.187 4.340 -0.001 0.000 0.205 103 Q C 1.760 177.719 176.000 -0.067 0.000 0.980 103 Q CA 1.323 57.133 55.803 0.013 0.000 0.862 103 Q CB 0.001 28.731 28.738 -0.013 0.000 0.905 103 Q HN 0.547 nan 8.270 nan 0.000 0.429 104 K N -1.009 119.295 120.400 -0.160 0.000 2.202 104 K HA 0.022 4.342 4.320 -0.001 0.000 0.201 104 K C 1.103 177.425 176.600 -0.464 0.000 1.051 104 K CA 0.744 56.775 56.287 -0.427 0.000 0.977 104 K CB 0.361 32.409 32.500 -0.754 0.000 0.792 104 K HN 0.179 nan 8.250 nan 0.000 0.469 105 Y N -0.089 120.259 120.300 0.079 0.000 2.426 105 Y HA 0.260 4.809 4.550 -0.001 0.000 0.249 105 Y C 1.076 176.993 175.900 0.029 0.000 1.103 105 Y CA -0.735 57.394 58.100 0.048 0.000 1.256 105 Y CB 0.813 39.346 38.460 0.122 0.000 1.208 105 Y HN -0.163 nan 8.280 nan 0.000 0.519 106 R N 0.000 120.608 120.500 0.179 0.000 2.786 106 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 106 R CA 0.000 56.164 56.100 0.106 0.000 0.921 106 R CB 0.000 30.347 30.300 0.078 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535