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 1wrl_1_E DATA FIRST_RESID 3 DATA SEQUENCE DIYKAAVEQL TEEQKNEFKA AFDIFVLGAE DGSISTKELG KVMRMLGQNP DATA SEQUENCE TPEELQEMID EVDEDGSGTV DFDEFLVMMV RSM 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.209 176.300 -0.152 0.000 2.045 3 D CA 0.000 53.943 54.000 -0.094 0.000 0.868 3 D CB 0.000 40.742 40.800 -0.096 0.000 0.688 4 I N 0.865 121.250 120.570 -0.307 0.000 2.454 4 I HA -0.231 3.940 4.170 0.002 0.000 0.254 4 I C 1.455 177.414 176.117 -0.263 0.000 1.156 4 I CA 1.364 62.471 61.300 -0.322 0.000 1.433 4 I CB -0.070 37.670 38.000 -0.434 0.000 1.082 4 I HN 0.080 nan 8.210 nan 0.000 0.432 5 Y N 0.908 121.187 120.300 -0.034 0.000 2.395 5 Y HA -0.089 4.462 4.550 0.002 0.000 0.293 5 Y C 2.443 178.314 175.900 -0.049 0.000 1.123 5 Y CA 0.911 58.983 58.100 -0.047 0.000 1.227 5 Y CB -0.832 37.593 38.460 -0.057 0.000 1.012 5 Y HN 0.133 nan 8.280 nan 0.000 0.552 6 K N 0.618 121.062 120.400 0.073 0.000 2.280 6 K HA -0.132 4.190 4.320 0.002 0.000 0.202 6 K C 1.957 178.562 176.600 0.008 0.000 1.047 6 K CA 1.076 57.379 56.287 0.027 0.000 0.942 6 K CB -0.124 32.380 32.500 0.006 0.000 0.739 6 K HN 0.286 nan 8.250 nan 0.000 0.457 7 A N 0.620 123.440 122.820 -0.000 0.000 1.924 7 A HA 0.186 4.507 4.320 0.002 0.000 0.211 7 A C 2.249 179.839 177.584 0.010 0.000 1.198 7 A CA 0.866 52.901 52.037 -0.005 0.000 0.657 7 A CB -0.508 18.478 19.000 -0.022 0.000 0.852 7 A HN 0.365 nan 8.150 nan 0.000 0.454 8 A N -0.257 122.579 122.820 0.027 0.000 2.024 8 A HA 0.000 4.322 4.320 0.002 0.000 0.220 8 A C 2.079 179.682 177.584 0.033 0.000 1.164 8 A CA 1.776 53.837 52.037 0.039 0.000 0.643 8 A CB -0.724 18.319 19.000 0.072 0.000 0.806 8 A HN 0.368 nan 8.150 nan 0.000 0.451 9 V N 0.096 120.021 119.914 0.019 0.000 2.548 9 V HA -0.222 3.900 4.120 0.002 0.000 0.249 9 V C 2.278 178.378 176.094 0.010 0.000 1.055 9 V CA 2.044 64.342 62.300 -0.003 0.000 1.065 9 V CB -0.752 31.049 31.823 -0.037 0.000 0.681 9 V HN 0.680 nan 8.190 nan 0.000 0.462 10 E N -0.362 119.844 120.200 0.010 0.000 2.106 10 E HA -0.211 4.141 4.350 0.002 0.000 0.192 10 E C 2.288 178.900 176.600 0.020 0.000 0.984 10 E CA 0.920 57.327 56.400 0.012 0.000 0.806 10 E CB -0.182 29.522 29.700 0.006 0.000 0.750 10 E HN 0.536 nan 8.360 nan 0.000 0.458 11 Q N 0.643 120.457 119.800 0.022 0.000 2.170 11 Q HA -0.056 4.286 4.340 0.002 0.000 0.203 11 Q C 0.956 176.978 176.000 0.036 0.000 0.976 11 Q CA 0.629 56.448 55.803 0.026 0.000 0.858 11 Q CB -0.364 28.390 28.738 0.027 0.000 0.907 11 Q HN 0.348 nan 8.270 nan 0.000 0.433 12 L N 2.592 123.846 121.223 0.051 0.000 2.578 12 L HA -0.060 4.282 4.340 0.002 0.000 0.279 12 L C 1.204 178.108 176.870 0.057 0.000 1.227 12 L CA 0.010 54.894 54.840 0.074 0.000 0.900 12 L CB -0.069 42.060 42.059 0.118 0.000 1.144 12 L HN 0.197 nan 8.230 nan 0.000 0.496 13 T N -0.847 113.733 114.554 0.043 0.000 2.732 13 T HA 0.096 4.448 4.350 0.002 0.000 0.287 13 T C 0.886 175.609 174.700 0.039 0.000 0.993 13 T CA -0.523 61.595 62.100 0.029 0.000 0.966 13 T CB 0.934 69.808 68.868 0.011 0.000 1.047 13 T HN 0.651 nan 8.240 nan 0.000 0.527 14 E N -0.403 119.815 120.200 0.030 0.000 2.230 14 E HA -0.064 4.287 4.350 0.002 0.000 0.192 14 E C 2.077 178.691 176.600 0.024 0.000 0.987 14 E CA 0.521 56.944 56.400 0.039 0.000 0.841 14 E CB 0.017 29.736 29.700 0.031 0.000 0.783 14 E HN 0.857 nan 8.360 nan 0.000 0.481 15 E N 1.307 121.506 120.200 -0.001 0.000 2.077 15 E HA -0.230 4.121 4.350 0.002 0.000 0.193 15 E C 1.975 178.537 176.600 -0.064 0.000 0.989 15 E CA 1.055 57.439 56.400 -0.027 0.000 0.800 15 E CB 0.170 29.851 29.700 -0.033 0.000 0.746 15 E HN 0.259 nan 8.360 nan 0.000 0.452 16 Q N 0.274 120.026 119.800 -0.079 0.000 2.046 16 Q HA -0.128 4.214 4.340 0.002 0.000 0.200 16 Q C 2.176 178.087 176.000 -0.148 0.000 0.975 16 Q CA 1.266 56.942 55.803 -0.211 0.000 0.836 16 Q CB -0.078 28.574 28.738 -0.143 0.000 0.896 16 Q HN 0.176 nan 8.270 nan 0.000 0.428 17 K N 0.685 121.144 120.400 0.098 0.000 2.280 17 K HA -0.109 4.213 4.320 0.002 0.000 0.202 17 K C 1.518 178.285 176.600 0.279 0.000 1.047 17 K CA 0.957 57.428 56.287 0.307 0.000 0.942 17 K CB -0.138 32.522 32.500 0.266 0.000 0.739 17 K HN 0.294 nan 8.250 nan 0.000 0.457 18 N N 0.814 119.574 118.700 0.101 0.000 2.173 18 N HA -0.114 4.627 4.740 0.002 0.000 0.184 18 N C 1.518 177.047 175.510 0.032 0.000 1.025 18 N CA 0.667 53.746 53.050 0.048 0.000 0.852 18 N CB 0.125 38.614 38.487 0.004 0.000 0.998 18 N HN 0.214 nan 8.380 nan 0.000 0.427 19 E N 0.367 120.543 120.200 -0.041 0.000 2.077 19 E HA -0.161 4.190 4.350 0.002 0.000 0.193 19 E C 1.415 178.056 176.600 0.068 0.000 0.989 19 E CA 1.018 57.373 56.400 -0.076 0.000 0.800 19 E CB -0.077 29.482 29.700 -0.234 0.000 0.746 19 E HN 0.302 nan 8.360 nan 0.000 0.452 20 F N 1.259 121.333 119.950 0.206 0.000 2.186 20 F HA -0.108 4.421 4.527 0.003 0.000 0.299 20 F C 2.320 178.398 175.800 0.463 0.000 1.090 20 F CA 1.021 59.251 58.000 0.384 0.000 1.307 20 F CB -0.465 38.773 39.000 0.397 0.000 1.019 20 F HN -0.115 nan 8.300 nan 0.000 0.489 21 K N 0.754 121.420 120.400 0.442 0.000 2.148 21 K HA -0.035 4.286 4.320 0.002 0.000 0.204 21 K C 2.042 178.620 176.600 -0.037 0.000 1.050 21 K CA 1.240 57.487 56.287 -0.067 0.000 0.942 21 K CB -0.479 31.789 32.500 -0.388 0.000 0.724 21 K HN 0.102 nan 8.250 nan 0.000 0.446 22 A N 0.192 123.014 122.820 0.005 0.000 1.968 22 A HA 0.062 4.384 4.320 0.002 0.000 0.217 22 A C 2.283 179.779 177.584 -0.147 0.000 1.169 22 A CA 1.593 53.593 52.037 -0.062 0.000 0.638 22 A CB -0.734 18.242 19.000 -0.040 0.000 0.812 22 A HN 0.398 nan 8.150 nan 0.000 0.446 23 A N -1.201 121.550 122.820 -0.114 0.000 1.872 23 A HA 0.057 4.378 4.320 0.002 0.000 0.214 23 A C 2.005 178.974 177.584 -1.025 0.000 1.187 23 A CA 1.316 53.056 52.037 -0.496 0.000 0.614 23 A CB -0.703 18.278 19.000 -0.032 0.000 0.826 23 A HN 0.622 nan 8.150 nan 0.000 0.442 24 F N 1.256 120.846 119.950 -0.599 0.000 2.161 24 F HA -0.194 4.333 4.527 0.001 0.000 0.300 24 F C 1.655 177.198 175.800 -0.429 0.000 1.089 24 F CA 2.044 59.661 58.000 -0.638 0.000 1.282 24 F CB -0.004 38.759 39.000 -0.396 0.000 1.010 24 F HN 0.234 nan 8.300 nan 0.000 0.485 25 D N 0.245 120.505 120.400 -0.232 0.000 2.183 25 D HA -0.128 4.513 4.640 0.002 0.000 0.203 25 D C 2.344 178.488 176.300 -0.259 0.000 0.969 25 D CA 1.152 55.029 54.000 -0.206 0.000 0.842 25 D CB -0.212 40.520 40.800 -0.113 0.000 0.957 25 D HN 0.408 nan 8.370 nan 0.000 0.484 26 I N 0.029 120.395 120.570 -0.341 0.000 2.876 26 I HA -0.173 3.998 4.170 0.002 0.000 0.264 26 I C 1.289 177.357 176.117 -0.082 0.000 1.204 26 I CA 0.416 61.586 61.300 -0.217 0.000 1.485 26 I CB 0.144 38.024 38.000 -0.200 0.000 1.103 26 I HN -0.189 nan 8.210 nan 0.000 0.446 27 F N 0.146 119.967 119.950 -0.215 0.000 2.270 27 F HA -0.015 4.513 4.527 0.002 0.000 0.295 27 F C 2.282 177.905 175.800 -0.295 0.000 1.087 27 F CA 0.917 58.772 58.000 -0.241 0.000 1.365 27 F CB -1.346 37.474 39.000 -0.301 0.000 1.056 27 F HN -0.045 nan 8.300 nan 0.000 0.506 28 V N -1.407 118.351 119.914 -0.260 0.000 3.630 28 V HA 0.095 4.216 4.120 0.002 0.000 0.273 28 V C 0.744 176.747 176.094 -0.152 0.000 1.248 28 V CA -0.048 62.081 62.300 -0.286 0.000 1.170 28 V CB -1.455 30.071 31.823 -0.495 0.000 0.899 28 V HN 0.050 nan 8.190 nan 0.000 0.457 29 L N 1.748 122.909 121.223 -0.103 0.000 2.426 29 L HA 0.525 4.866 4.340 0.002 0.000 0.271 29 L C 1.618 178.460 176.870 -0.047 0.000 1.169 29 L CA 1.057 55.859 54.840 -0.064 0.000 0.836 29 L CB 0.626 42.658 42.059 -0.044 0.000 1.112 29 L HN 0.526 nan 8.230 nan 0.000 0.465 30 G N 2.345 111.122 108.800 -0.038 0.000 2.267 30 G HA2 -0.300 3.661 3.960 0.002 0.000 0.257 30 G HA3 -0.300 3.661 3.960 0.002 0.000 0.257 30 G C 0.422 175.303 174.900 -0.032 0.000 0.998 30 G CA 0.101 45.183 45.100 -0.029 0.000 0.620 30 G HN 0.935 nan 8.290 nan 0.000 0.529 31 A N 0.624 123.417 122.820 -0.045 0.000 2.404 31 A HA 0.651 4.973 4.320 0.002 0.000 0.273 31 A C 1.132 178.699 177.584 -0.029 0.000 1.144 31 A CA 1.196 53.206 52.037 -0.044 0.000 0.806 31 A CB 0.462 19.419 19.000 -0.071 0.000 1.080 31 A HN 0.619 nan 8.150 nan 0.000 0.509 32 E N 2.053 122.242 120.200 -0.018 0.000 2.013 32 E HA -0.275 4.076 4.350 0.002 0.000 0.202 32 E C 0.714 177.313 176.600 -0.002 0.000 1.018 32 E CA 1.941 58.336 56.400 -0.009 0.000 0.834 32 E CB -0.097 29.600 29.700 -0.004 0.000 0.770 32 E HN 0.853 nan 8.360 nan 0.000 0.459 33 D N -0.957 119.446 120.400 0.004 0.000 2.323 33 D HA 0.065 4.706 4.640 0.002 0.000 0.239 33 D C 0.980 177.298 176.300 0.030 0.000 1.129 33 D CA 0.723 54.734 54.000 0.019 0.000 0.865 33 D CB -0.191 40.624 40.800 0.026 0.000 0.913 33 D HN 0.448 nan 8.370 nan 0.000 0.517 34 G N 0.044 108.850 108.800 0.009 0.000 2.258 34 G HA2 -0.263 3.699 3.960 0.002 0.000 0.274 34 G HA3 -0.263 3.699 3.960 0.002 0.000 0.274 34 G C 0.248 175.176 174.900 0.046 0.000 1.021 34 G CA 0.781 45.889 45.100 0.013 0.000 0.798 34 G HN 0.895 nan 8.290 nan 0.000 0.507 35 S N -1.447 114.266 115.700 0.021 0.000 2.667 35 S HA 0.796 5.268 4.470 0.002 0.000 0.292 35 S C -0.197 174.379 174.600 -0.040 0.000 1.126 35 S CA -1.210 57.037 58.200 0.078 0.000 0.881 35 S CB 2.218 65.506 63.200 0.147 0.000 1.132 35 S HN 0.516 nan 8.310 nan 0.000 0.492 36 I N 2.938 123.503 120.570 -0.008 0.000 2.352 36 I HA 0.330 4.502 4.170 0.002 0.000 0.290 36 I C 0.789 176.916 176.117 0.017 0.000 1.036 36 I CA -0.102 61.176 61.300 -0.036 0.000 1.336 36 I CB 1.125 39.123 38.000 -0.004 0.000 1.407 36 I HN 0.888 nan 8.210 nan 0.000 0.497 37 S N 2.471 118.165 115.700 -0.010 0.000 2.786 37 S HA 0.315 4.786 4.470 0.002 0.000 0.307 37 S C 1.206 175.799 174.600 -0.011 0.000 1.121 37 S CA 0.012 58.212 58.200 0.000 0.000 0.975 37 S CB 1.342 64.539 63.200 -0.005 0.000 1.220 37 S HN 0.704 nan 8.310 nan 0.000 0.550 38 T N -1.416 113.133 114.554 -0.009 0.000 2.881 38 T HA -0.082 4.269 4.350 0.002 0.000 0.270 38 T C 1.542 176.225 174.700 -0.029 0.000 1.068 38 T CA 1.366 63.456 62.100 -0.016 0.000 1.131 38 T CB -0.489 68.372 68.868 -0.012 0.000 0.871 38 T HN 0.644 nan 8.240 nan 0.000 0.479 39 K N 1.035 121.417 120.400 -0.029 0.000 2.001 39 K HA -0.129 4.193 4.320 0.002 0.000 0.208 39 K C 2.254 178.823 176.600 -0.053 0.000 1.048 39 K CA 1.575 57.841 56.287 -0.036 0.000 0.932 39 K CB -0.090 32.393 32.500 -0.029 0.000 0.715 39 K HN 0.274 nan 8.250 nan 0.000 0.437 40 E N 1.043 121.207 120.200 -0.060 0.000 2.110 40 E HA -0.178 4.174 4.350 0.002 0.000 0.193 40 E C 1.733 178.253 176.600 -0.135 0.000 0.988 40 E CA 0.802 57.151 56.400 -0.085 0.000 0.804 40 E CB -0.208 29.441 29.700 -0.085 0.000 0.745 40 E HN 0.212 nan 8.360 nan 0.000 0.458 41 L N 0.034 121.191 121.223 -0.109 0.000 2.141 41 L HA 0.041 4.382 4.340 0.002 0.000 0.209 41 L C 1.912 178.707 176.870 -0.124 0.000 1.094 41 L CA 2.031 56.796 54.840 -0.125 0.000 0.763 41 L CB -0.719 41.308 42.059 -0.053 0.000 0.908 41 L HN 0.159 nan 8.230 nan 0.000 0.437 42 G N -0.857 107.889 108.800 -0.089 0.000 2.395 42 G HA2 -0.183 3.779 3.960 0.002 0.000 0.214 42 G HA3 -0.183 3.779 3.960 0.002 0.000 0.214 42 G C 1.621 176.471 174.900 -0.084 0.000 1.177 42 G CA 0.518 45.574 45.100 -0.073 0.000 0.794 42 G HN 0.377 nan 8.290 nan 0.000 0.532 43 K N 0.183 120.530 120.400 -0.088 0.000 2.044 43 K HA -0.083 4.239 4.320 0.002 0.000 0.210 43 K C 2.551 179.085 176.600 -0.111 0.000 1.049 43 K CA 1.346 57.585 56.287 -0.080 0.000 0.927 43 K CB -0.464 31.997 32.500 -0.066 0.000 0.713 43 K HN 0.192 nan 8.250 nan 0.000 0.443 44 V N 1.643 121.437 119.914 -0.200 0.000 2.287 44 V HA -0.286 3.836 4.120 0.002 0.000 0.248 44 V C 2.304 178.287 176.094 -0.185 0.000 1.053 44 V CA 1.850 63.969 62.300 -0.301 0.000 1.027 44 V CB -0.398 31.004 31.823 -0.701 0.000 0.646 44 V HN 0.371 nan 8.190 nan 0.000 0.447 45 M N -1.228 118.282 119.600 -0.151 0.000 2.296 45 M HA -0.112 4.370 4.480 0.002 0.000 0.265 45 M C 2.396 178.662 176.300 -0.057 0.000 1.064 45 M CA 1.447 56.694 55.300 -0.088 0.000 1.109 45 M CB -0.308 32.249 32.600 -0.072 0.000 1.396 45 M HN 0.222 nan 8.290 nan 0.000 0.430 46 R N -0.221 120.245 120.500 -0.057 0.000 2.093 46 R HA 0.029 4.371 4.340 0.002 0.000 0.224 46 R C 2.043 178.327 176.300 -0.027 0.000 1.101 46 R CA 1.037 57.116 56.100 -0.036 0.000 0.979 46 R CB -0.184 30.096 30.300 -0.033 0.000 0.877 46 R HN 0.387 nan 8.270 nan 0.000 0.441 47 M N 0.539 120.120 119.600 -0.032 0.000 2.260 47 M HA -0.159 4.323 4.480 0.002 0.000 0.261 47 M C 1.048 177.346 176.300 -0.002 0.000 1.066 47 M CA 1.465 56.758 55.300 -0.012 0.000 1.082 47 M CB 0.071 32.667 32.600 -0.006 0.000 1.388 47 M HN 0.076 nan 8.290 nan 0.000 0.419 48 L N -0.551 120.666 121.223 -0.010 0.000 2.912 48 L HA 0.318 4.659 4.340 0.002 0.000 0.240 48 L C 0.960 177.828 176.870 -0.002 0.000 1.262 48 L CA -0.349 54.491 54.840 0.001 0.000 1.058 48 L CB -0.576 41.485 42.059 0.003 0.000 1.383 48 L HN 0.477 nan 8.230 nan 0.000 0.512 49 G N -0.016 108.781 108.800 -0.005 0.000 2.249 49 G HA2 -0.226 3.735 3.960 0.002 0.000 0.273 49 G HA3 -0.226 3.735 3.960 0.002 0.000 0.273 49 G C 0.171 175.066 174.900 -0.008 0.000 1.036 49 G CA 0.072 45.169 45.100 -0.005 0.000 0.824 49 G HN 0.395 nan 8.290 nan 0.000 0.504 50 Q N -0.313 119.479 119.800 -0.014 0.000 2.241 50 Q HA 0.470 4.812 4.340 0.002 0.000 0.262 50 Q C 0.658 176.648 176.000 -0.018 0.000 1.014 50 Q CA -0.304 55.489 55.803 -0.016 0.000 0.885 50 Q CB 1.100 29.825 28.738 -0.021 0.000 1.311 50 Q HN 0.765 nan 8.270 nan 0.000 0.461 51 N N -0.814 117.877 118.700 -0.016 0.000 2.679 51 N HA 0.263 5.005 4.740 0.002 0.000 0.302 51 N C -2.330 173.171 175.510 -0.016 0.000 1.941 51 N CA -1.117 51.924 53.050 -0.015 0.000 0.875 51 N CB 0.494 38.974 38.487 -0.011 0.000 1.278 51 N HN 0.202 nan 8.380 nan 0.000 0.490 52 P HA 0.043 nan 4.420 nan 0.000 0.271 52 P C 0.360 177.650 177.300 -0.018 0.000 1.216 52 P CA 0.302 63.390 63.100 -0.020 0.000 0.771 52 P CB 1.232 32.916 31.700 -0.026 0.000 0.864 53 T N 0.447 114.992 114.554 -0.015 0.000 2.816 53 T HA 0.268 4.619 4.350 0.002 0.000 0.282 53 T C -1.839 172.853 174.700 -0.013 0.000 0.993 53 T CA -1.685 60.408 62.100 -0.013 0.000 0.994 53 T CB 0.468 69.330 68.868 -0.010 0.000 1.025 53 T HN 0.106 nan 8.240 nan 0.000 0.529 54 P HA -0.035 nan 4.420 nan 0.000 0.216 54 P C 1.317 178.612 177.300 -0.009 0.000 1.153 54 P CA 0.943 64.037 63.100 -0.011 0.000 0.848 54 P CB 0.028 31.723 31.700 -0.009 0.000 0.787 55 E N -0.011 120.184 120.200 -0.008 0.000 2.097 55 E HA -0.210 4.142 4.350 0.002 0.000 0.196 55 E C 1.907 178.502 176.600 -0.008 0.000 1.000 55 E CA 1.365 57.761 56.400 -0.007 0.000 0.804 55 E CB -0.826 28.870 29.700 -0.006 0.000 0.740 55 E HN 0.447 nan 8.360 nan 0.000 0.454 56 E N 0.042 120.236 120.200 -0.010 0.000 2.106 56 E HA -0.115 4.237 4.350 0.002 0.000 0.192 56 E C 2.142 178.734 176.600 -0.013 0.000 0.984 56 E CA 0.667 57.060 56.400 -0.012 0.000 0.806 56 E CB -0.122 29.570 29.700 -0.013 0.000 0.750 56 E HN 0.230 nan 8.360 nan 0.000 0.458 57 L N 0.903 122.118 121.223 -0.014 0.000 2.056 57 L HA -0.216 4.125 4.340 0.002 0.000 0.207 57 L C 2.550 179.415 176.870 -0.008 0.000 1.078 57 L CA 1.228 56.060 54.840 -0.014 0.000 0.749 57 L CB -0.339 41.710 42.059 -0.018 0.000 0.901 57 L HN 0.122 nan 8.230 nan 0.000 0.433 58 Q N -0.389 119.407 119.800 -0.006 0.000 2.135 58 Q HA -0.277 4.064 4.340 0.002 0.000 0.204 58 Q C 2.081 178.079 176.000 -0.002 0.000 0.981 58 Q CA 1.760 57.562 55.803 -0.002 0.000 0.856 58 Q CB -0.108 28.629 28.738 -0.002 0.000 0.902 58 Q HN 0.512 nan 8.270 nan 0.000 0.425 59 E N 0.633 120.829 120.200 -0.006 0.000 2.072 59 E HA -0.158 4.194 4.350 0.002 0.000 0.190 59 E C 1.990 178.583 176.600 -0.012 0.000 0.982 59 E CA 0.652 57.047 56.400 -0.008 0.000 0.803 59 E CB 0.036 29.731 29.700 -0.009 0.000 0.755 59 E HN 0.316 nan 8.360 nan 0.000 0.453 60 M N 0.454 120.046 119.600 -0.015 0.000 2.108 60 M HA -0.183 4.298 4.480 0.002 0.000 0.261 60 M C 2.261 178.553 176.300 -0.012 0.000 1.066 60 M CA 1.418 56.706 55.300 -0.021 0.000 1.107 60 M CB -0.206 32.383 32.600 -0.018 0.000 1.356 60 M HN 0.229 nan 8.290 nan 0.000 0.406 61 I N -0.290 120.281 120.570 0.003 0.000 2.202 61 I HA -0.275 3.896 4.170 0.002 0.000 0.242 61 I C 2.093 178.216 176.117 0.010 0.000 1.091 61 I CA 1.286 62.596 61.300 0.018 0.000 1.368 61 I CB -0.575 37.440 38.000 0.025 0.000 1.058 61 I HN 0.264 nan 8.210 nan 0.000 0.410 62 D N 1.329 121.731 120.400 0.004 0.000 2.133 62 D HA -0.241 4.400 4.640 0.002 0.000 0.195 62 D C 1.943 178.241 176.300 -0.004 0.000 0.997 62 D CA 1.452 55.453 54.000 0.003 0.000 0.840 62 D CB -0.054 40.747 40.800 0.002 0.000 0.947 62 D HN 0.302 nan 8.370 nan 0.000 0.452 63 E N -0.874 119.317 120.200 -0.015 0.000 2.393 63 E HA -0.124 4.228 4.350 0.002 0.000 0.201 63 E C 1.387 177.966 176.600 -0.036 0.000 1.025 63 E CA 0.976 57.360 56.400 -0.027 0.000 0.856 63 E CB 0.188 29.858 29.700 -0.050 0.000 0.771 63 E HN 0.426 nan 8.360 nan 0.000 0.526 64 V N -3.073 116.824 119.914 -0.028 0.000 3.329 64 V HA 0.168 4.289 4.120 0.002 0.000 0.317 64 V C -0.094 175.998 176.094 -0.004 0.000 1.495 64 V CA -0.491 61.790 62.300 -0.031 0.000 1.105 64 V CB 0.650 32.438 31.823 -0.058 0.000 0.985 64 V HN -0.131 nan 8.190 nan 0.000 0.475 65 D N 2.224 122.628 120.400 0.006 0.000 2.551 65 D HA 0.194 4.836 4.640 0.002 0.000 0.223 65 D C 1.373 177.681 176.300 0.014 0.000 1.144 65 D CA 0.131 54.141 54.000 0.017 0.000 1.025 65 D CB 0.673 41.484 40.800 0.019 0.000 1.085 65 D HN 0.357 nan 8.370 nan 0.000 0.506 66 E N 1.146 121.353 120.200 0.012 0.000 2.268 66 E HA -0.119 4.233 4.350 0.002 0.000 0.195 66 E C 0.895 177.503 176.600 0.013 0.000 0.995 66 E CA 0.718 57.124 56.400 0.010 0.000 0.836 66 E CB 0.194 29.898 29.700 0.006 0.000 0.763 66 E HN 0.646 nan 8.360 nan 0.000 0.491 67 D N -1.006 119.404 120.400 0.017 0.000 2.402 67 D HA 0.077 4.718 4.640 0.002 0.000 0.216 67 D C 0.923 177.234 176.300 0.018 0.000 1.128 67 D CA 0.253 54.264 54.000 0.018 0.000 0.833 67 D CB -0.200 40.612 40.800 0.021 0.000 0.971 67 D HN 0.035 nan 8.370 nan 0.000 0.503 68 G N 1.517 110.328 108.800 0.018 0.000 2.395 68 G HA2 -0.330 3.631 3.960 0.002 0.000 0.300 68 G HA3 -0.330 3.631 3.960 0.002 0.000 0.300 68 G C 0.853 175.764 174.900 0.019 0.000 0.998 68 G CA 0.910 46.019 45.100 0.016 0.000 1.046 68 G HN 0.600 nan 8.290 nan 0.000 0.513 69 S N -1.428 114.286 115.700 0.024 0.000 2.517 69 S HA 0.422 4.894 4.470 0.002 0.000 0.214 69 S C 2.153 176.768 174.600 0.026 0.000 0.991 69 S CA 1.082 59.297 58.200 0.026 0.000 0.906 69 S CB 0.460 63.680 63.200 0.034 0.000 0.789 69 S HN 2.298 nan 8.310 nan 0.000 0.513 70 G N 1.262 110.078 108.800 0.025 0.000 2.184 70 G HA2 -0.250 3.711 3.960 0.002 0.000 0.264 70 G HA3 -0.250 3.711 3.960 0.002 0.000 0.264 70 G C 0.222 175.140 174.900 0.030 0.000 0.975 70 G CA 0.619 45.732 45.100 0.023 0.000 0.642 70 G HN 1.321 nan 8.290 nan 0.000 0.536 71 T N -2.804 111.776 114.554 0.043 0.000 2.916 71 T HA 0.721 5.072 4.350 0.002 0.000 0.292 71 T C -0.600 174.153 174.700 0.089 0.000 1.064 71 T CA -0.460 61.675 62.100 0.059 0.000 1.011 71 T CB 2.922 71.825 68.868 0.058 0.000 1.152 71 T HN 0.818 nan 8.240 nan 0.000 0.510 72 V N 2.956 122.949 119.914 0.132 0.000 2.334 72 V HA 0.423 4.545 4.120 0.002 0.000 0.281 72 V C -0.318 175.966 176.094 0.317 0.000 1.016 72 V CA -0.867 61.553 62.300 0.199 0.000 0.832 72 V CB 0.735 32.705 31.823 0.244 0.000 0.999 72 V HN 1.108 nan 8.190 nan 0.000 0.439 73 D N 2.847 123.391 120.400 0.239 0.000 2.387 73 D HA 0.154 4.795 4.640 0.002 0.000 0.251 73 D C 0.993 177.320 176.300 0.045 0.000 1.141 73 D CA -0.776 53.369 54.000 0.241 0.000 0.987 73 D CB 0.728 41.605 40.800 0.127 0.000 1.116 73 D HN 0.235 nan 8.370 nan 0.000 0.491 74 F N 0.578 120.164 119.950 -0.607 0.000 2.120 74 F HA -0.225 4.303 4.527 0.002 0.000 0.300 74 F C 1.510 177.162 175.800 -0.247 0.000 1.095 74 F CA 1.824 59.287 58.000 -0.894 0.000 1.249 74 F CB -0.309 38.128 39.000 -0.938 0.000 0.995 74 F HN 0.290 nan 8.300 nan 0.000 0.480 75 D N 0.215 120.448 120.400 -0.278 0.000 2.104 75 D HA -0.203 4.438 4.640 0.002 0.000 0.194 75 D C 2.078 178.244 176.300 -0.223 0.000 0.994 75 D CA 1.864 55.698 54.000 -0.276 0.000 0.830 75 D CB -0.471 40.264 40.800 -0.109 0.000 0.959 75 D HN 0.506 nan 8.370 nan 0.000 0.452 76 E N -0.120 120.022 120.200 -0.097 0.000 2.106 76 E HA -0.132 4.220 4.350 0.002 0.000 0.192 76 E C 1.902 178.479 176.600 -0.038 0.000 0.984 76 E CA 0.199 56.572 56.400 -0.044 0.000 0.806 76 E CB -0.193 29.526 29.700 0.032 0.000 0.750 76 E HN 0.164 nan 8.360 nan 0.000 0.458 77 F N 1.631 121.478 119.950 -0.172 0.000 2.126 77 F HA -0.208 4.321 4.527 0.002 0.000 0.299 77 F C 1.804 177.429 175.800 -0.291 0.000 1.096 77 F CA 1.340 59.264 58.000 -0.126 0.000 1.255 77 F CB -0.208 38.804 39.000 0.021 0.000 0.997 77 F HN -0.066 nan 8.300 nan 0.000 0.479 78 L N -0.913 120.008 121.223 -0.504 0.000 2.046 78 L HA -0.238 4.103 4.340 0.002 0.000 0.208 78 L C 2.366 178.958 176.870 -0.464 0.000 1.077 78 L CA 1.091 55.572 54.840 -0.599 0.000 0.747 78 L CB -0.927 40.834 42.059 -0.498 0.000 0.896 78 L HN -0.023 nan 8.230 nan 0.000 0.432 79 V N -0.447 119.275 119.914 -0.321 0.000 2.490 79 V HA -0.326 3.795 4.120 0.002 0.000 0.250 79 V C 2.372 178.266 176.094 -0.333 0.000 1.061 79 V CA 1.846 63.995 62.300 -0.251 0.000 1.064 79 V CB -0.365 31.362 31.823 -0.160 0.000 0.670 79 V HN 0.462 nan 8.190 nan 0.000 0.461 80 M N -1.154 118.233 119.600 -0.355 0.000 2.229 80 M HA -0.156 4.325 4.480 0.002 0.000 0.264 80 M C 2.100 178.135 176.300 -0.441 0.000 1.063 80 M CA 1.660 56.751 55.300 -0.348 0.000 1.114 80 M CB -0.017 32.434 32.600 -0.248 0.000 1.387 80 M HN 0.207 nan 8.290 nan 0.000 0.420 81 M N -0.904 118.310 119.600 -0.643 0.000 2.123 81 M HA -0.081 4.401 4.480 0.002 0.000 0.263 81 M C 2.151 178.226 176.300 -0.375 0.000 1.069 81 M CA 1.217 56.125 55.300 -0.654 0.000 1.133 81 M CB -1.266 30.580 32.600 -1.255 0.000 1.356 81 M HN 0.160 nan 8.290 nan 0.000 0.415 82 V N 0.104 119.819 119.914 -0.331 0.000 2.270 82 V HA -0.230 3.892 4.120 0.002 0.000 0.245 82 V C 2.611 178.598 176.094 -0.178 0.000 1.043 82 V CA 1.759 63.962 62.300 -0.161 0.000 1.014 82 V CB -0.701 31.069 31.823 -0.089 0.000 0.645 82 V HN 0.445 nan 8.190 nan 0.000 0.447 83 R N 0.841 121.106 120.500 -0.393 0.000 2.162 83 R HA -0.296 4.046 4.340 0.002 0.000 0.245 83 R C 2.592 178.650 176.300 -0.404 0.000 1.129 83 R CA 2.696 58.310 56.100 -0.810 0.000 0.940 83 R CB -0.674 29.115 30.300 -0.851 0.000 0.875 83 R HN 0.698 nan 8.270 nan 0.000 0.437 84 S N 0.909 116.449 115.700 -0.266 0.000 2.389 84 S HA -0.278 4.194 4.470 0.002 0.000 0.231 84 S C 1.506 176.068 174.600 -0.062 0.000 1.052 84 S CA 1.319 59.434 58.200 -0.142 0.000 1.053 84 S CB -0.734 62.393 63.200 -0.122 0.000 0.886 84 S HN 0.505 nan 8.310 nan 0.000 0.456 85 M N 0.000 119.575 119.600 -0.042 0.000 2.572 85 M HA 0.000 4.481 4.480 0.002 0.000 0.227 85 M CA 0.000 55.311 55.300 0.018 0.000 0.988 85 M CB 0.000 32.623 32.600 0.038 0.000 1.302 85 M HN 0.000 nan 8.290 nan 0.000 0.411