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 3oug_1_I DATA FIRST_RESID 2 DATA SEQUENCE LISVLKSKIS YATVTGKDLF YVXSITIDSE IXKQANIIEN EKVQVVNLNN DATA SEQUENCE GERLETYVIK GEPNSKTIAL NGPAARRCEI GDQLFIISYT QVDPTRENIK DATA SEQUENCE PKLVDLK 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.869 176.870 -0.002 0.000 1.165 2 L CA 0.000 54.840 54.840 0.001 0.000 0.813 2 L CB 0.000 42.059 42.059 0.001 0.000 0.961 3 I N -1.511 119.060 120.570 0.002 0.000 2.892 3 I HA 0.708 4.878 4.170 0.000 0.000 0.306 3 I C -0.268 175.852 176.117 0.006 0.000 1.078 3 I CA -0.637 60.661 61.300 -0.003 0.000 1.032 3 I CB 2.338 40.338 38.000 -0.001 0.000 1.229 3 I HN 0.380 nan 8.210 nan 0.000 0.435 4 S N 2.879 118.574 115.700 -0.010 0.000 2.537 4 S HA 0.636 5.106 4.470 0.000 0.000 0.275 4 S C -0.205 174.436 174.600 0.069 0.000 1.272 4 S CA -0.589 57.617 58.200 0.011 0.000 1.050 4 S CB 1.323 64.465 63.200 -0.098 0.000 0.961 4 S HN 0.640 nan 8.310 nan 0.000 0.496 5 V N 1.707 121.715 119.914 0.157 0.000 3.007 5 V HA 0.673 4.793 4.120 0.000 0.000 0.311 5 V C -0.555 175.690 176.094 0.252 0.000 1.120 5 V CA -1.391 61.017 62.300 0.179 0.000 0.980 5 V CB 1.479 33.354 31.823 0.087 0.000 1.033 5 V HN 0.644 nan 8.190 nan 0.000 0.429 6 L N 2.642 123.964 121.223 0.164 0.000 2.499 6 L HA 0.315 4.655 4.340 0.000 0.000 0.273 6 L C 1.244 178.075 176.870 -0.065 0.000 1.195 6 L CA 1.020 55.818 54.840 -0.071 0.000 0.882 6 L CB 0.404 42.404 42.059 -0.099 0.000 1.133 6 L HN 1.047 nan 8.230 nan 0.000 0.483 7 K N 1.588 121.915 120.400 -0.122 0.000 2.262 7 K HA 0.248 4.568 4.320 0.000 0.000 0.200 7 K C -0.301 176.242 176.600 -0.095 0.000 1.058 7 K CA 0.389 56.632 56.287 -0.075 0.000 0.974 7 K CB 0.456 32.929 32.500 -0.044 0.000 0.910 7 K HN 0.715 nan 8.250 nan 0.000 0.484 8 S N 0.118 115.732 115.700 -0.143 0.000 2.536 8 S HA 0.354 4.824 4.470 0.000 0.000 0.271 8 S C -1.690 172.811 174.600 -0.165 0.000 1.134 8 S CA -0.904 57.223 58.200 -0.123 0.000 0.897 8 S CB 2.318 65.463 63.200 -0.092 0.000 1.094 8 S HN 0.212 nan 8.310 nan 0.000 0.473 9 K N 2.248 122.561 120.400 -0.145 0.000 2.535 9 K HA 0.566 4.886 4.320 0.000 0.000 0.250 9 K C -1.804 174.710 176.600 -0.143 0.000 0.948 9 K CA -0.491 55.696 56.287 -0.168 0.000 0.796 9 K CB 1.007 33.377 32.500 -0.216 0.000 1.216 9 K HN 0.657 nan 8.250 nan 0.000 0.432 10 I N 3.028 123.528 120.570 -0.116 0.000 2.321 10 I HA 0.224 4.394 4.170 0.000 0.000 0.291 10 I C -0.416 175.639 176.117 -0.103 0.000 0.998 10 I CA -0.482 60.769 61.300 -0.082 0.000 1.227 10 I CB 1.929 39.909 38.000 -0.032 0.000 1.368 10 I HN 0.481 nan 8.210 nan 0.000 0.466 11 S N 4.918 120.540 115.700 -0.131 0.000 2.475 11 S HA 0.464 4.934 4.470 0.000 0.000 0.298 11 S C -0.567 174.120 174.600 0.145 0.000 1.119 11 S CA -0.416 57.664 58.200 -0.201 0.000 1.085 11 S CB 0.664 63.557 63.200 -0.512 0.000 1.028 11 S HN 0.601 nan 8.310 nan 0.000 0.489 12 Y N -1.111 119.381 120.300 0.320 0.000 3.568 12 Y HA -0.252 4.298 4.550 -0.000 0.000 0.220 12 Y C 0.642 176.602 175.900 0.100 0.000 1.319 12 Y CA 0.273 58.492 58.100 0.199 0.000 1.629 12 Y CB -2.295 36.252 38.460 0.145 0.000 1.515 12 Y HN 0.789 nan 8.280 nan 0.000 0.613 13 A N 0.399 123.315 122.820 0.161 0.000 2.451 13 A HA 0.557 4.877 4.320 0.000 0.000 0.266 13 A C 0.637 178.264 177.584 0.071 0.000 1.119 13 A CA 0.305 52.397 52.037 0.092 0.000 0.786 13 A CB 0.231 19.264 19.000 0.055 0.000 1.061 13 A HN 0.286 nan 8.150 nan 0.000 0.503 14 T N 2.754 117.344 114.554 0.060 0.000 2.799 14 T HA 0.374 4.724 4.350 0.000 0.000 0.286 14 T C 0.221 174.932 174.700 0.018 0.000 0.973 14 T CA -0.380 61.745 62.100 0.042 0.000 1.035 14 T CB 1.106 70.001 68.868 0.045 0.000 0.932 14 T HN 0.409 nan 8.240 nan 0.000 0.469 15 V N 4.540 124.456 119.914 0.004 0.000 2.485 15 V HA 0.087 4.207 4.120 0.000 0.000 0.287 15 V C 1.765 177.857 176.094 -0.003 0.000 1.022 15 V CA 0.549 62.844 62.300 -0.008 0.000 1.067 15 V CB 0.508 32.320 31.823 -0.019 0.000 0.967 15 V HN 1.186 nan 8.190 nan 0.000 0.479 16 T N 1.039 115.591 114.554 -0.003 0.000 3.015 16 T HA 0.406 4.756 4.350 0.000 0.000 0.250 16 T C 0.663 175.364 174.700 0.001 0.000 1.057 16 T CA 0.460 62.561 62.100 0.001 0.000 1.066 16 T CB 0.546 69.417 68.868 0.005 0.000 0.959 16 T HN 0.958 nan 8.240 nan 0.000 0.488 17 G N 0.826 109.623 108.800 -0.005 0.000 2.677 17 G HA2 0.610 4.569 3.960 0.000 0.000 0.291 17 G HA3 0.610 4.569 3.960 0.000 0.000 0.291 17 G C -2.214 172.678 174.900 -0.013 0.000 1.435 17 G CA -1.242 43.857 45.100 -0.002 0.000 0.826 17 G HN 0.515 nan 8.290 nan 0.000 0.491 18 K N -0.115 120.280 120.400 -0.007 0.000 2.542 18 K HA 0.667 4.987 4.320 0.000 0.000 0.259 18 K C -2.231 174.368 176.600 -0.002 0.000 0.932 18 K CA -1.031 55.242 56.287 -0.022 0.000 0.820 18 K CB 3.107 35.585 32.500 -0.036 0.000 1.345 18 K HN 0.359 nan 8.250 nan 0.000 0.432 19 D N 3.027 123.425 120.400 -0.004 0.000 2.330 19 D HA 0.112 4.752 4.640 0.000 0.000 0.249 19 D C 0.038 176.335 176.300 -0.005 0.000 1.306 19 D CA -0.609 53.418 54.000 0.045 0.000 0.956 19 D CB 1.474 42.363 40.800 0.148 0.000 1.261 19 D HN 0.527 nan 8.370 nan 0.000 0.544 20 L N 3.012 124.161 121.223 -0.123 0.000 2.012 20 L HA 0.154 4.494 4.340 0.000 0.000 0.210 20 L C 0.580 177.215 176.870 -0.391 0.000 1.073 20 L CA 1.774 56.403 54.840 -0.351 0.000 0.748 20 L CB -0.374 41.314 42.059 -0.618 0.000 0.891 20 L HN 0.285 nan 8.230 nan 0.000 0.431 21 F N -0.360 119.637 119.950 0.078 0.000 2.660 21 F HA 0.197 4.724 4.527 -0.000 0.000 0.342 21 F C 0.003 175.859 175.800 0.093 0.000 1.195 21 F CA -0.971 57.072 58.000 0.072 0.000 1.300 21 F CB -1.356 37.666 39.000 0.037 0.000 1.616 21 F HN -0.039 nan 8.300 nan 0.000 0.592 22 Y N 0.731 121.083 120.300 0.087 0.000 2.442 22 Y HA 0.415 4.965 4.550 0.000 0.000 0.330 22 Y C -0.059 175.891 175.900 0.083 0.000 1.129 22 Y CA -0.123 58.015 58.100 0.064 0.000 1.365 22 Y CB 0.522 38.993 38.460 0.020 0.000 1.233 22 Y HN 0.041 nan 8.280 nan 0.000 0.529 26 I N 2.302 122.611 120.570 -0.436 0.000 2.418 26 I HA 0.587 4.757 4.170 0.000 0.000 0.287 26 I C -0.863 175.122 176.117 -0.220 0.000 1.008 26 I CA -0.274 60.868 61.300 -0.263 0.000 1.104 26 I CB 1.847 39.744 38.000 -0.172 0.000 1.264 26 I HN 0.587 nan 8.210 nan 0.000 0.438 27 T N 8.256 122.708 114.554 -0.170 0.000 2.767 27 T HA 0.567 4.917 4.350 0.000 0.000 0.288 27 T C -0.225 174.440 174.700 -0.058 0.000 0.963 27 T CA -0.151 61.888 62.100 -0.101 0.000 1.019 27 T CB 0.631 69.456 68.868 -0.072 0.000 0.923 27 T HN 0.330 nan 8.240 nan 0.000 0.468 28 I N 2.430 122.979 120.570 -0.036 0.000 2.466 28 I HA 0.232 4.402 4.170 0.000 0.000 0.289 28 I C 0.007 176.120 176.117 -0.006 0.000 1.026 28 I CA -1.140 60.148 61.300 -0.021 0.000 1.078 28 I CB 1.869 39.856 38.000 -0.022 0.000 1.249 28 I HN 0.506 nan 8.210 nan 0.000 0.429 29 D N 4.253 124.652 120.400 -0.001 0.000 2.923 29 D HA -0.133 4.507 4.640 0.000 0.000 0.220 29 D C 1.352 177.655 176.300 0.005 0.000 1.099 29 D CA 0.657 54.660 54.000 0.005 0.000 0.807 29 D CB 0.990 41.794 40.800 0.006 0.000 1.155 29 D HN 0.690 nan 8.370 nan 0.000 0.524 30 S N 3.266 118.971 115.700 0.008 0.000 2.447 30 S HA -0.153 4.317 4.470 0.000 0.000 0.233 30 S C 1.389 175.993 174.600 0.006 0.000 1.006 30 S CA 0.471 58.676 58.200 0.009 0.000 0.957 30 S CB 0.048 63.256 63.200 0.013 0.000 0.773 30 S HN 0.514 nan 8.310 nan 0.000 0.507 31 E N 1.314 121.517 120.200 0.006 0.000 2.107 31 E HA 0.156 4.506 4.350 0.000 0.000 0.191 31 E C 1.130 177.731 176.600 0.001 0.000 0.982 31 E CA 0.295 56.697 56.400 0.004 0.000 0.809 31 E CB -0.304 29.398 29.700 0.004 0.000 0.756 31 E HN 0.625 nan 8.360 nan 0.000 0.459 35 Q N 0.364 120.159 119.800 -0.008 0.000 2.181 35 Q HA 0.044 4.384 4.340 0.000 0.000 0.205 35 Q C 2.125 178.114 176.000 -0.018 0.000 0.980 35 Q CA 1.823 57.619 55.803 -0.011 0.000 0.862 35 Q CB -0.063 28.669 28.738 -0.010 0.000 0.905 35 Q HN 0.691 nan 8.270 nan 0.000 0.429 36 A N 0.709 123.517 122.820 -0.021 0.000 2.275 36 A HA 0.019 4.339 4.320 0.000 0.000 0.212 36 A C 0.534 178.101 177.584 -0.030 0.000 1.201 36 A CA 0.216 52.234 52.037 -0.031 0.000 0.843 36 A CB -0.002 18.976 19.000 -0.037 0.000 0.873 36 A HN 0.464 nan 8.150 nan 0.000 0.492 37 N N -0.801 117.887 118.700 -0.019 0.000 2.740 37 N HA -0.158 4.582 4.740 0.000 0.000 0.248 37 N C -0.747 174.754 175.510 -0.013 0.000 1.062 37 N CA 0.730 53.772 53.050 -0.015 0.000 0.704 37 N CB -1.774 36.704 38.487 -0.016 0.000 0.968 37 N HN 0.538 nan 8.380 nan 0.000 0.547 38 I N 1.415 121.979 120.570 -0.011 0.000 2.354 38 I HA 0.401 4.571 4.170 0.000 0.000 0.292 38 I C 1.079 177.199 176.117 0.005 0.000 0.989 38 I CA -1.126 60.171 61.300 -0.006 0.000 1.188 38 I CB 1.077 39.070 38.000 -0.012 0.000 1.342 38 I HN 0.167 nan 8.210 nan 0.000 0.457 39 I N 2.045 122.623 120.570 0.014 0.000 2.783 39 I HA 0.472 4.642 4.170 0.000 0.000 0.312 39 I C 0.258 176.396 176.117 0.034 0.000 0.988 39 I CA -0.699 60.613 61.300 0.021 0.000 1.182 39 I CB 1.291 39.303 38.000 0.019 0.000 1.368 39 I HN 0.599 nan 8.210 nan 0.000 0.511 40 E N 3.815 124.038 120.200 0.039 0.000 2.452 40 E HA -0.084 4.266 4.350 0.000 0.000 0.261 40 E C -0.167 176.477 176.600 0.073 0.000 0.987 40 E CA 0.342 56.778 56.400 0.060 0.000 0.926 40 E CB 0.189 29.921 29.700 0.054 0.000 0.934 40 E HN 0.869 nan 8.360 nan 0.000 0.452 41 N N 1.616 120.394 118.700 0.129 0.000 2.936 41 N HA -0.224 4.516 4.740 0.000 0.000 0.236 41 N C -0.526 175.050 175.510 0.110 0.000 0.930 41 N CA 1.285 54.416 53.050 0.135 0.000 0.966 41 N CB -1.110 37.389 38.487 0.021 0.000 1.090 41 N HN 0.727 nan 8.380 nan 0.000 0.592 42 E N 1.612 121.870 120.200 0.096 0.000 2.392 42 E HA 0.089 4.439 4.350 0.000 0.000 0.264 42 E C 0.290 176.953 176.600 0.105 0.000 1.024 42 E CA -0.178 56.267 56.400 0.076 0.000 0.903 42 E CB 0.645 30.375 29.700 0.049 0.000 0.963 42 E HN 0.073 nan 8.360 nan 0.000 0.432 43 K N 3.449 123.905 120.400 0.093 0.000 2.322 43 K HA 0.197 4.517 4.320 0.000 0.000 0.283 43 K C -0.820 175.830 176.600 0.083 0.000 1.042 43 K CA -0.490 55.858 56.287 0.102 0.000 0.958 43 K CB 0.604 33.157 32.500 0.090 0.000 0.984 43 K HN 0.369 nan 8.250 nan 0.000 0.473 44 V N 0.848 120.804 119.914 0.069 0.000 2.962 44 V HA 0.393 4.513 4.120 0.000 0.000 0.313 44 V C -1.015 175.115 176.094 0.060 0.000 1.099 44 V CA -1.145 61.185 62.300 0.049 0.000 0.971 44 V CB 1.645 33.473 31.823 0.007 0.000 1.028 44 V HN 0.888 nan 8.190 nan 0.000 0.430 45 Q N 1.649 121.496 119.800 0.079 0.000 2.256 45 Q HA 0.688 5.028 4.340 0.000 0.000 0.254 45 Q C -1.545 174.478 176.000 0.039 0.000 0.916 45 Q CA -0.548 55.305 55.803 0.084 0.000 0.932 45 Q CB 1.906 30.748 28.738 0.173 0.000 1.207 45 Q HN 0.811 nan 8.270 nan 0.000 0.426 46 V N 5.187 125.113 119.914 0.019 0.000 2.444 46 V HA 0.447 4.567 4.120 0.000 0.000 0.294 46 V C -0.410 175.678 176.094 -0.009 0.000 1.022 46 V CA -0.705 61.594 62.300 -0.001 0.000 0.850 46 V CB 1.477 33.282 31.823 -0.029 0.000 0.992 46 V HN 0.655 nan 8.190 nan 0.000 0.426 47 V N 1.659 121.564 119.914 -0.015 0.000 2.735 47 V HA 0.721 4.841 4.120 0.000 0.000 0.310 47 V C -0.592 175.419 176.094 -0.138 0.000 1.061 47 V CA -0.698 61.568 62.300 -0.058 0.000 0.913 47 V CB 2.133 33.937 31.823 -0.033 0.000 1.005 47 V HN 0.747 nan 8.190 nan 0.000 0.428 48 N N 3.318 121.930 118.700 -0.147 0.000 2.443 48 N HA 0.453 5.193 4.740 0.000 0.000 0.269 48 N C 0.463 175.852 175.510 -0.202 0.000 0.985 48 N CA -0.571 52.381 53.050 -0.162 0.000 0.921 48 N CB 1.908 40.335 38.487 -0.101 0.000 1.195 48 N HN 0.886 nan 8.380 nan 0.000 0.492 49 L N 2.862 123.923 121.223 -0.271 0.000 2.201 49 L HA -0.060 4.280 4.340 0.000 0.000 0.212 49 L C 1.851 178.641 176.870 -0.134 0.000 1.105 49 L CA 0.824 55.510 54.840 -0.257 0.000 0.775 49 L CB -0.077 41.806 42.059 -0.294 0.000 0.913 49 L HN 0.592 nan 8.230 nan 0.000 0.440 50 N N 0.415 119.055 118.700 -0.100 0.000 2.173 50 N HA -0.120 4.620 4.740 0.000 0.000 0.184 50 N C 1.078 176.554 175.510 -0.055 0.000 1.025 50 N CA 1.557 54.571 53.050 -0.061 0.000 0.852 50 N CB -0.032 38.428 38.487 -0.045 0.000 0.998 50 N HN 0.471 nan 8.380 nan 0.000 0.427 51 N N -0.888 117.774 118.700 -0.062 0.000 2.184 51 N HA 0.110 4.850 4.740 0.000 0.000 0.206 51 N C 1.014 176.492 175.510 -0.053 0.000 1.151 51 N CA 0.716 53.736 53.050 -0.050 0.000 0.878 51 N CB 0.452 38.913 38.487 -0.043 0.000 1.014 51 N HN 0.163 nan 8.380 nan 0.000 0.512 52 G N -0.213 108.545 108.800 -0.069 0.000 2.184 52 G HA2 -0.296 3.664 3.960 0.000 0.000 0.264 52 G HA3 -0.296 3.664 3.960 0.000 0.000 0.264 52 G C -0.340 174.527 174.900 -0.056 0.000 0.975 52 G CA 0.285 45.345 45.100 -0.065 0.000 0.642 52 G HN 0.395 nan 8.290 nan 0.000 0.536 53 E N 0.596 120.764 120.200 -0.055 0.000 2.392 53 E HA 0.361 4.711 4.350 0.000 0.000 0.264 53 E C 0.751 177.325 176.600 -0.043 0.000 1.024 53 E CA 0.300 56.673 56.400 -0.044 0.000 0.903 53 E CB 0.489 30.162 29.700 -0.044 0.000 0.963 53 E HN 0.549 nan 8.360 nan 0.000 0.432 54 R N 2.170 122.653 120.500 -0.029 0.000 2.532 54 R HA 0.496 4.836 4.340 0.000 0.000 0.297 54 R C -0.614 175.679 176.300 -0.011 0.000 0.984 54 R CA -0.736 55.354 56.100 -0.016 0.000 0.884 54 R CB 0.908 31.204 30.300 -0.006 0.000 1.182 54 R HN 0.293 nan 8.270 nan 0.000 0.442 55 L N -1.794 119.425 121.223 -0.007 0.000 2.479 55 L HA 0.659 4.999 4.340 0.000 0.000 0.255 55 L C -0.931 175.943 176.870 0.007 0.000 1.026 55 L CA -0.901 53.935 54.840 -0.007 0.000 0.842 55 L CB 2.068 44.113 42.059 -0.022 0.000 1.444 55 L HN 0.433 nan 8.230 nan 0.000 0.409 56 E N -0.005 120.202 120.200 0.012 0.000 2.199 56 E HA 0.749 5.099 4.350 0.000 0.000 0.269 56 E C -1.042 175.570 176.600 0.020 0.000 0.899 56 E CA -0.706 55.711 56.400 0.027 0.000 0.772 56 E CB 2.339 32.063 29.700 0.040 0.000 1.155 56 E HN 0.813 nan 8.360 nan 0.000 0.408 57 T N 0.838 115.406 114.554 0.022 0.000 2.648 57 T HA 0.409 4.759 4.350 0.000 0.000 0.304 57 T C -1.965 172.771 174.700 0.060 0.000 1.312 57 T CA -0.643 61.465 62.100 0.013 0.000 1.023 57 T CB 0.542 69.348 68.868 -0.104 0.000 1.612 57 T HN 0.445 nan 8.240 nan 0.000 0.487 58 Y N -0.462 119.822 120.300 -0.026 0.000 2.587 58 Y HA 0.864 5.414 4.550 -0.000 0.000 0.337 58 Y C -0.916 174.962 175.900 -0.036 0.000 1.065 58 Y CA -1.251 56.836 58.100 -0.021 0.000 1.126 58 Y CB 0.649 39.102 38.460 -0.013 0.000 1.279 58 Y HN 0.325 nan 8.280 nan 0.000 0.489 59 V N 3.985 123.937 119.914 0.064 0.000 2.439 59 V HA 0.349 4.469 4.120 0.000 0.000 0.282 59 V C -0.029 176.098 176.094 0.054 0.000 1.039 59 V CA -0.665 61.624 62.300 -0.018 0.000 0.913 59 V CB 0.978 32.812 31.823 0.019 0.000 0.983 59 V HN 0.682 nan 8.190 nan 0.000 0.460 60 I N 4.349 124.895 120.570 -0.041 0.000 2.441 60 I HA 0.395 4.565 4.170 0.000 0.000 0.295 60 I C 0.296 176.422 176.117 0.016 0.000 0.994 60 I CA -0.750 60.564 61.300 0.023 0.000 1.144 60 I CB 1.638 39.617 38.000 -0.035 0.000 1.314 60 I HN 0.481 nan 8.210 nan 0.000 0.445 61 K N 3.897 124.323 120.400 0.044 0.000 2.416 61 K HA 0.302 4.622 4.320 0.000 0.000 0.283 61 K C 0.289 176.907 176.600 0.031 0.000 1.037 61 K CA -0.165 56.141 56.287 0.032 0.000 0.995 61 K CB 0.833 33.355 32.500 0.037 0.000 0.938 61 K HN 0.828 nan 8.250 nan 0.000 0.475 62 G N 2.051 110.862 108.800 0.019 0.000 2.488 62 G HA2 0.133 4.093 3.960 0.000 0.000 0.318 62 G HA3 0.133 4.093 3.960 0.000 0.000 0.318 62 G C -0.508 174.404 174.900 0.021 0.000 1.188 62 G CA -0.594 44.519 45.100 0.020 0.000 0.944 62 G HN 0.470 nan 8.290 nan 0.000 0.495 63 E N 1.043 121.255 120.200 0.021 0.000 2.384 63 E HA 0.112 4.462 4.350 0.000 0.000 0.266 63 E C -2.031 174.577 176.600 0.014 0.000 1.012 63 E CA -1.250 55.161 56.400 0.019 0.000 0.901 63 E CB 0.995 30.706 29.700 0.018 0.000 0.967 63 E HN 0.174 nan 8.360 nan 0.000 0.435 64 P HA -0.003 nan 4.420 nan 0.000 0.268 64 P C -0.469 176.836 177.300 0.009 0.000 1.204 64 P CA 0.245 63.351 63.100 0.010 0.000 0.768 64 P CB 0.194 31.900 31.700 0.010 0.000 0.842 65 N N -0.304 118.401 118.700 0.008 0.000 2.828 65 N HA -0.216 4.524 4.740 0.000 0.000 0.248 65 N C 0.848 176.363 175.510 0.009 0.000 1.044 65 N CA 1.065 54.120 53.050 0.008 0.000 0.851 65 N CB -1.894 36.597 38.487 0.007 0.000 1.136 65 N HN 0.537 nan 8.380 nan 0.000 0.572 66 S N 0.164 115.870 115.700 0.010 0.000 2.461 66 S HA -0.021 4.449 4.470 0.000 0.000 0.228 66 S C 0.911 175.517 174.600 0.010 0.000 1.005 66 S CA 0.970 59.176 58.200 0.011 0.000 0.942 66 S CB -0.026 63.181 63.200 0.012 0.000 0.776 66 S HN 0.412 nan 8.310 nan 0.000 0.514 67 K N 0.412 120.818 120.400 0.010 0.000 3.274 67 K HA -0.128 4.192 4.320 0.000 0.000 0.300 67 K C -0.575 176.030 176.600 0.009 0.000 1.230 67 K CA 0.989 57.283 56.287 0.011 0.000 0.884 67 K CB -2.738 29.769 32.500 0.012 0.000 1.242 67 K HN 0.493 nan 8.250 nan 0.000 0.467 68 T N 1.943 116.502 114.554 0.008 0.000 2.908 68 T HA 0.137 4.487 4.350 0.000 0.000 0.301 68 T C 0.385 175.084 174.700 -0.002 0.000 1.019 68 T CA 0.239 62.342 62.100 0.005 0.000 1.152 68 T CB 0.497 69.368 68.868 0.006 0.000 0.966 68 T HN 0.105 nan 8.240 nan 0.000 0.540 69 I N 3.011 123.577 120.570 -0.006 0.000 2.517 69 I HA 0.518 4.688 4.170 0.000 0.000 0.280 69 I C -0.127 175.973 176.117 -0.028 0.000 1.061 69 I CA -0.766 60.523 61.300 -0.018 0.000 1.091 69 I CB 0.880 38.875 38.000 -0.008 0.000 1.205 69 I HN 0.667 nan 8.210 nan 0.000 0.459 70 A N 7.425 130.217 122.820 -0.047 0.000 2.374 70 A HA 0.817 5.137 4.320 0.000 0.000 0.305 70 A C -1.161 176.363 177.584 -0.100 0.000 1.053 70 A CA -0.520 51.484 52.037 -0.056 0.000 0.726 70 A CB 1.840 20.818 19.000 -0.037 0.000 1.229 70 A HN 0.484 nan 8.150 nan 0.000 0.431 71 L N 2.633 123.797 121.223 -0.098 0.000 2.272 71 L HA 0.401 4.741 4.340 0.000 0.000 0.289 71 L C -0.255 176.527 176.870 -0.148 0.000 1.032 71 L CA -0.034 54.725 54.840 -0.134 0.000 0.810 71 L CB 0.651 42.647 42.059 -0.105 0.000 1.205 71 L HN 0.866 nan 8.230 nan 0.000 0.422 72 N N 1.176 119.739 118.700 -0.228 0.000 2.362 72 N HA 0.772 5.512 4.740 0.000 0.000 0.299 72 N C 0.413 175.802 175.510 -0.202 0.000 1.170 72 N CA -0.090 52.811 53.050 -0.248 0.000 0.825 72 N CB 1.984 40.097 38.487 -0.623 0.000 1.299 72 N HN 0.767 nan 8.380 nan 0.000 0.502 73 G N 0.828 109.568 108.800 -0.100 0.000 2.598 73 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 73 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 73 G C -1.856 172.970 174.900 -0.123 0.000 1.302 73 G CA -0.605 44.447 45.100 -0.080 0.000 0.903 73 G HN 0.485 nan 8.290 nan 0.000 0.575 74 P HA 0.044 nan 4.420 nan 0.000 0.219 74 P C 2.156 179.403 177.300 -0.090 0.000 1.146 74 P CA 2.710 65.755 63.100 -0.092 0.000 0.808 74 P CB -0.239 31.431 31.700 -0.051 0.000 0.779 75 A N 0.299 123.062 122.820 -0.095 0.000 2.024 75 A HA -0.168 4.152 4.320 0.000 0.000 0.220 75 A C 2.277 179.805 177.584 -0.094 0.000 1.164 75 A CA 1.912 53.892 52.037 -0.094 0.000 0.643 75 A CB -1.525 17.405 19.000 -0.115 0.000 0.806 75 A HN 0.213 nan 8.150 nan 0.000 0.451 76 A N -0.094 122.662 122.820 -0.108 0.000 1.978 76 A HA -0.200 4.120 4.320 0.000 0.000 0.220 76 A C 2.143 179.677 177.584 -0.084 0.000 1.170 76 A CA 1.507 53.485 52.037 -0.098 0.000 0.636 76 A CB -0.471 18.460 19.000 -0.114 0.000 0.810 76 A HN 0.579 nan 8.150 nan 0.000 0.448 77 R N -1.091 119.357 120.500 -0.086 0.000 2.280 77 R HA 0.030 4.370 4.340 0.000 0.000 0.207 77 R C 0.862 177.130 176.300 -0.052 0.000 1.043 77 R CA 0.507 56.567 56.100 -0.066 0.000 1.006 77 R CB 0.009 30.270 30.300 -0.064 0.000 0.885 77 R HN 0.281 nan 8.270 nan 0.000 0.467 78 R N -0.035 120.432 120.500 -0.055 0.000 2.468 78 R HA 0.143 4.483 4.340 0.000 0.000 0.280 78 R C 0.280 176.550 176.300 -0.049 0.000 0.963 78 R CA 0.095 56.166 56.100 -0.048 0.000 1.083 78 R CB 0.234 30.505 30.300 -0.049 0.000 1.200 78 R HN 0.238 nan 8.270 nan 0.000 0.541 79 C N -1.865 117.405 119.300 -0.049 0.000 3.332 79 C HA 0.714 5.174 4.460 0.000 0.000 0.329 79 C C -1.220 173.747 174.990 -0.038 0.000 1.434 79 C CA -0.910 58.081 59.018 -0.045 0.000 1.314 79 C CB 2.684 30.394 27.740 -0.050 0.000 1.664 79 C HN 0.089 nan 8.230 nan 0.000 0.457 80 E N 0.421 120.602 120.200 -0.032 0.000 2.343 80 E HA 0.547 4.897 4.350 0.000 0.000 0.270 80 E C -0.625 175.963 176.600 -0.020 0.000 0.895 80 E CA -0.661 55.724 56.400 -0.024 0.000 0.767 80 E CB 2.083 31.771 29.700 -0.019 0.000 1.248 80 E HN 0.782 nan 8.360 nan 0.000 0.440 81 I N 1.111 121.672 120.570 -0.015 0.000 2.775 81 I HA 0.009 4.179 4.170 0.000 0.000 0.290 81 I C 1.491 177.604 176.117 -0.006 0.000 1.203 81 I CA 1.703 62.997 61.300 -0.009 0.000 1.433 81 I CB 0.046 38.043 38.000 -0.004 0.000 1.354 81 I HN 0.889 nan 8.210 nan 0.000 0.579 82 G N 3.858 112.657 108.800 -0.003 0.000 2.217 82 G HA2 -0.224 3.736 3.960 0.000 0.000 0.246 82 G HA3 -0.224 3.736 3.960 0.000 0.000 0.246 82 G C 0.052 174.953 174.900 0.002 0.000 0.990 82 G CA -0.298 44.803 45.100 0.002 0.000 0.627 82 G HN 0.603 nan 8.290 nan 0.000 0.522 83 D N 1.581 121.976 120.400 -0.009 0.000 2.423 83 D HA 0.381 5.021 4.640 0.000 0.000 0.238 83 D C 0.889 177.181 176.300 -0.012 0.000 1.142 83 D CA 0.575 54.564 54.000 -0.019 0.000 0.884 83 D CB 0.445 41.224 40.800 -0.035 0.000 1.199 83 D HN 0.538 nan 8.370 nan 0.000 0.438 84 Q N 1.145 120.933 119.800 -0.019 0.000 2.257 84 Q HA 0.527 4.867 4.340 0.000 0.000 0.255 84 Q C -0.444 175.494 176.000 -0.102 0.000 0.920 84 Q CA -0.503 55.294 55.803 -0.009 0.000 0.927 84 Q CB 1.533 30.300 28.738 0.048 0.000 1.229 84 Q HN 0.295 nan 8.270 nan 0.000 0.433 85 L N 1.966 123.149 121.223 -0.066 0.000 2.333 85 L HA 0.601 4.941 4.340 0.000 0.000 0.269 85 L C -0.857 176.036 176.870 0.039 0.000 1.010 85 L CA -0.980 53.810 54.840 -0.083 0.000 0.818 85 L CB 0.959 43.001 42.059 -0.028 0.000 1.306 85 L HN 0.455 nan 8.230 nan 0.000 0.430 86 F N 1.971 121.831 119.950 -0.151 0.000 2.450 86 F HA 0.607 5.135 4.527 0.000 0.000 0.332 86 F C 0.073 175.811 175.800 -0.103 0.000 1.093 86 F CA -1.382 56.526 58.000 -0.153 0.000 1.003 86 F CB 1.473 40.370 39.000 -0.172 0.000 1.151 86 F HN 0.139 nan 8.300 nan 0.000 0.474 87 I N 4.462 125.077 120.570 0.076 0.000 2.447 87 I HA 0.434 4.604 4.170 0.000 0.000 0.287 87 I C -0.808 175.281 176.117 -0.046 0.000 1.023 87 I CA -0.225 61.080 61.300 0.007 0.000 1.083 87 I CB 1.799 39.793 38.000 -0.009 0.000 1.245 87 I HN 0.366 nan 8.210 nan 0.000 0.434 88 I N 5.205 125.736 120.570 -0.066 0.000 2.465 88 I HA 0.419 4.589 4.170 0.000 0.000 0.291 88 I C -0.207 175.781 176.117 -0.214 0.000 1.014 88 I CA -0.403 60.786 61.300 -0.184 0.000 1.093 88 I CB 2.291 40.167 38.000 -0.206 0.000 1.267 88 I HN 0.575 nan 8.210 nan 0.000 0.431 89 S N 4.861 120.384 115.700 -0.296 0.000 2.513 89 S HA 0.720 5.190 4.470 0.000 0.000 0.299 89 S C -1.157 173.228 174.600 -0.358 0.000 1.087 89 S CA -0.657 57.419 58.200 -0.208 0.000 1.012 89 S CB 1.415 64.560 63.200 -0.092 0.000 1.044 89 S HN 0.404 nan 8.310 nan 0.000 0.485 90 Y N 0.405 120.705 120.300 0.001 0.000 2.587 90 Y HA 0.776 5.326 4.550 0.000 0.000 0.337 90 Y C 0.762 176.662 175.900 0.001 0.000 1.065 90 Y CA -0.700 57.400 58.100 -0.000 0.000 1.126 90 Y CB 2.360 40.821 38.460 0.001 0.000 1.279 90 Y HN 0.815 nan 8.280 nan 0.000 0.489 91 T N 0.998 115.656 114.554 0.173 0.000 2.909 91 T HA 0.458 4.808 4.350 0.000 0.000 0.299 91 T C -1.492 173.258 174.700 0.083 0.000 1.073 91 T CA -0.794 61.363 62.100 0.096 0.000 0.999 91 T CB 0.970 69.871 68.868 0.054 0.000 1.098 91 T HN 0.518 nan 8.240 nan 0.000 0.477 92 Q N 2.009 121.841 119.800 0.052 0.000 2.303 92 Q HA 0.632 4.972 4.340 0.000 0.000 0.257 92 Q C -0.334 175.681 176.000 0.025 0.000 0.941 92 Q CA -0.549 55.274 55.803 0.033 0.000 0.931 92 Q CB 1.577 30.327 28.738 0.020 0.000 1.215 92 Q HN 0.624 nan 8.270 nan 0.000 0.437 93 V N -1.829 118.098 119.914 0.022 0.000 3.078 93 V HA 0.554 4.674 4.120 0.000 0.000 0.311 93 V C -0.677 175.424 176.094 0.012 0.000 1.138 93 V CA -1.231 61.079 62.300 0.017 0.000 1.007 93 V CB 2.366 34.201 31.823 0.020 0.000 1.045 93 V HN 0.679 nan 8.190 nan 0.000 0.432 94 D N 3.920 124.325 120.400 0.009 0.000 2.358 94 D HA 0.271 4.911 4.640 0.000 0.000 0.258 94 D C -1.542 174.762 176.300 0.007 0.000 1.223 94 D CA -1.422 52.582 54.000 0.007 0.000 0.886 94 D CB 2.070 42.873 40.800 0.005 0.000 1.120 94 D HN 0.556 nan 8.370 nan 0.000 0.482 95 P HA -0.057 nan 4.420 nan 0.000 0.237 95 P C 1.045 178.349 177.300 0.006 0.000 1.178 95 P CA 0.614 63.719 63.100 0.008 0.000 0.766 95 P CB 0.036 31.740 31.700 0.007 0.000 0.876 96 T N -4.103 110.453 114.554 0.005 0.000 3.065 96 T HA 0.151 4.501 4.350 0.000 0.000 0.252 96 T C 1.119 175.821 174.700 0.004 0.000 1.099 96 T CA -0.102 62.000 62.100 0.004 0.000 1.063 96 T CB -0.072 68.798 68.868 0.003 0.000 0.948 96 T HN 0.038 nan 8.240 nan 0.000 0.506 97 R N 1.447 121.950 120.500 0.004 0.000 2.580 97 R HA 0.575 4.915 4.340 0.000 0.000 0.267 97 R C 0.608 176.911 176.300 0.004 0.000 1.125 97 R CA -0.075 56.028 56.100 0.004 0.000 1.188 97 R CB 0.072 30.375 30.300 0.004 0.000 1.155 97 R HN 0.455 nan 8.270 nan 0.000 0.586 98 E N 1.913 122.115 120.200 0.004 0.000 2.529 98 E HA -0.063 4.287 4.350 0.000 0.000 0.259 98 E C -0.026 176.577 176.600 0.004 0.000 0.966 98 E CA 0.174 56.576 56.400 0.003 0.000 0.937 98 E CB -0.628 29.073 29.700 0.002 0.000 0.923 98 E HN 0.682 nan 8.360 nan 0.000 0.468 99 N N 1.550 120.253 118.700 0.004 0.000 2.415 99 N HA 0.126 4.866 4.740 0.000 0.000 0.248 99 N C -0.273 175.240 175.510 0.004 0.000 1.271 99 N CA -0.644 52.410 53.050 0.006 0.000 0.913 99 N CB 0.740 39.231 38.487 0.006 0.000 1.129 99 N HN 0.422 nan 8.380 nan 0.000 0.444 100 I N 0.765 121.339 120.570 0.006 0.000 2.396 100 I HA 0.047 4.217 4.170 0.000 0.000 0.289 100 I C 0.768 176.883 176.117 -0.003 0.000 1.056 100 I CA -0.129 61.173 61.300 0.003 0.000 1.365 100 I CB 0.460 38.465 38.000 0.007 0.000 1.407 100 I HN 0.665 nan 8.210 nan 0.000 0.509 101 K N 8.995 129.390 120.400 -0.007 0.000 2.284 101 K HA 0.334 4.654 4.320 0.000 0.000 0.287 101 K C -2.258 174.329 176.600 -0.021 0.000 1.081 101 K CA -1.254 55.026 56.287 -0.013 0.000 0.910 101 K CB 0.645 33.138 32.500 -0.012 0.000 1.088 101 K HN 0.306 nan 8.250 nan 0.000 0.478 102 P HA 0.068 nan 4.420 nan 0.000 0.271 102 P C -1.208 176.064 177.300 -0.047 0.000 1.218 102 P CA -0.428 62.644 63.100 -0.046 0.000 0.780 102 P CB 0.679 32.342 31.700 -0.062 0.000 0.901 103 K N 2.705 123.074 120.400 -0.052 0.000 2.285 103 K HA 0.336 4.656 4.320 0.000 0.000 0.286 103 K C -0.879 175.683 176.600 -0.064 0.000 1.072 103 K CA -0.030 56.227 56.287 -0.049 0.000 0.913 103 K CB -0.587 31.889 32.500 -0.041 0.000 1.067 103 K HN 0.386 nan 8.250 nan 0.000 0.479 104 L N 4.785 125.971 121.223 -0.061 0.000 2.313 104 L HA 0.514 4.854 4.340 0.000 0.000 0.283 104 L C -0.792 176.044 176.870 -0.058 0.000 1.013 104 L CA -1.329 53.466 54.840 -0.075 0.000 0.816 104 L CB 1.808 43.820 42.059 -0.078 0.000 1.236 104 L HN 0.228 nan 8.230 nan 0.000 0.419 105 V N 1.945 121.822 119.914 -0.062 0.000 2.376 105 V HA 0.279 4.399 4.120 0.000 0.000 0.287 105 V C -0.614 175.464 176.094 -0.027 0.000 1.015 105 V CA -0.498 61.780 62.300 -0.036 0.000 0.834 105 V CB 1.849 33.655 31.823 -0.029 0.000 1.001 105 V HN 0.627 nan 8.190 nan 0.000 0.428 106 D N 4.448 124.846 120.400 -0.002 0.000 2.392 106 D HA 0.372 5.012 4.640 0.000 0.000 0.228 106 D C 0.517 176.853 176.300 0.060 0.000 1.074 106 D CA -0.260 53.768 54.000 0.046 0.000 0.838 106 D CB 1.871 42.696 40.800 0.041 0.000 1.067 106 D HN 0.439 nan 8.370 nan 0.000 0.511 107 L N 2.893 124.180 121.223 0.106 0.000 2.592 107 L HA 0.155 4.495 4.340 0.000 0.000 0.227 107 L C 1.632 178.546 176.870 0.073 0.000 1.127 107 L CA -0.008 54.882 54.840 0.083 0.000 0.884 107 L CB -0.040 42.074 42.059 0.092 0.000 1.065 107 L HN 0.208 nan 8.230 nan 0.000 0.457 108 K N 0.000 120.434 120.400 0.056 0.000 2.780 108 K HA 0.000 4.320 4.320 0.000 0.000 0.191 108 K CA 0.000 56.245 56.287 -0.071 0.000 0.838 108 K CB 0.000 32.283 32.500 -0.361 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543