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 1trr_1_H DATA FIRST_RESID 2 DATA SEQUENCE AQQSPYSAAM AEQRHEEWLR FVDLLKNAYQ NDLHLPLLNL MLTPDEREAL DATA SEQUENCE GTRVRIVEEL LRGEMSQREL KNELGAGIAT ITRGSNSLKA APVELRQWLE DATA SEQUENCE EVLLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.553 177.584 -0.052 0.000 1.274 2 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 2 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 3 Q N 1.805 121.565 119.800 -0.067 0.000 2.507 3 Q HA 0.262 4.602 4.340 -0.000 0.000 0.317 3 Q C -0.349 175.605 176.000 -0.077 0.000 0.798 3 Q CA -0.057 55.710 55.803 -0.060 0.000 1.063 3 Q CB 1.144 29.851 28.738 -0.051 0.000 1.410 3 Q HN 1.283 nan 8.270 nan 0.000 0.386 4 Q N 1.110 120.859 119.800 -0.085 0.000 2.457 4 Q HA -0.179 4.160 4.340 -0.000 0.000 0.333 4 Q C -0.480 175.418 176.000 -0.170 0.000 1.448 4 Q CA 0.783 56.524 55.803 -0.103 0.000 0.891 4 Q CB -1.852 26.841 28.738 -0.076 0.000 1.142 4 Q HN 0.574 nan 8.270 nan 0.000 0.375 5 S N 0.571 116.138 115.700 -0.223 0.000 3.388 5 S HA -0.136 4.334 4.470 -0.000 0.000 0.134 5 S C -1.054 173.147 174.600 -0.664 0.000 0.306 5 S CA 0.192 58.131 58.200 -0.436 0.000 1.409 5 S CB -0.408 62.519 63.200 -0.456 0.000 0.732 5 S HN 0.634 nan 8.310 nan 0.000 0.223 6 P HA -0.018 nan 4.420 nan 0.000 0.234 6 P C 0.459 177.645 177.300 -0.190 0.000 1.167 6 P CA 0.302 63.247 63.100 -0.259 0.000 0.763 6 P CB -0.496 31.136 31.700 -0.114 0.000 0.835 7 Y N -1.089 119.201 120.300 -0.017 0.000 4.413 7 Y HA -0.263 4.287 4.550 0.000 0.000 0.205 7 Y C 0.722 176.612 175.900 -0.016 0.000 1.045 7 Y CA 0.571 58.660 58.100 -0.019 0.000 1.663 7 Y CB -3.256 35.194 38.460 -0.017 0.000 1.552 7 Y HN 0.149 nan 8.280 nan 0.000 0.600 8 S N -0.306 115.432 115.700 0.063 0.000 2.399 8 S HA 0.694 5.164 4.470 -0.000 0.000 0.301 8 S C 1.253 175.872 174.600 0.031 0.000 1.093 8 S CA -0.335 57.890 58.200 0.042 0.000 1.077 8 S CB 1.660 64.868 63.200 0.013 0.000 0.980 8 S HN 0.467 nan 8.310 nan 0.000 0.494 9 A N 4.309 127.149 122.820 0.032 0.000 2.139 9 A HA 0.070 4.389 4.320 -0.000 0.000 0.221 9 A C 2.291 179.885 177.584 0.016 0.000 1.159 9 A CA 1.700 53.748 52.037 0.020 0.000 0.662 9 A CB -1.336 17.673 19.000 0.015 0.000 0.796 9 A HN 1.358 nan 8.150 nan 0.000 0.463 10 A N -1.231 121.599 122.820 0.017 0.000 1.848 10 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 10 A C 1.745 179.338 177.584 0.015 0.000 1.220 10 A CA 2.310 54.355 52.037 0.014 0.000 0.645 10 A CB -0.305 18.702 19.000 0.011 0.000 0.842 10 A HN 0.590 nan 8.150 nan 0.000 0.451 11 M N -0.976 118.631 119.600 0.013 0.000 2.785 11 M HA 0.535 5.015 4.480 -0.000 0.000 0.374 11 M C 1.080 177.390 176.300 0.017 0.000 1.221 11 M CA -0.299 55.011 55.300 0.017 0.000 0.912 11 M CB -0.333 32.274 32.600 0.012 0.000 1.355 11 M HN 0.385 nan 8.290 nan 0.000 0.513 12 A N -0.433 122.397 122.820 0.016 0.000 2.216 12 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 12 A C 1.713 179.321 177.584 0.039 0.000 1.160 12 A CA 1.281 53.328 52.037 0.017 0.000 0.725 12 A CB -0.344 18.662 19.000 0.009 0.000 0.784 12 A HN 0.561 nan 8.150 nan 0.000 0.472 13 E N -0.787 119.442 120.200 0.048 0.000 2.086 13 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 13 E C 2.135 178.799 176.600 0.107 0.000 0.975 13 E CA 1.062 57.510 56.400 0.080 0.000 0.813 13 E CB -0.205 29.531 29.700 0.060 0.000 0.768 13 E HN 0.764 nan 8.360 nan 0.000 0.457 14 Q N 1.207 121.052 119.800 0.075 0.000 1.990 14 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 14 Q C 1.818 177.873 176.000 0.091 0.000 0.980 14 Q CA 1.222 57.069 55.803 0.073 0.000 0.832 14 Q CB 0.002 28.769 28.738 0.047 0.000 0.897 14 Q HN 0.161 nan 8.270 nan 0.000 0.427 15 R N -0.196 120.350 120.500 0.076 0.000 2.417 15 R HA -0.179 4.161 4.340 -0.000 0.000 0.220 15 R C 1.776 178.159 176.300 0.139 0.000 1.128 15 R CA 1.343 57.491 56.100 0.080 0.000 1.048 15 R CB -0.662 29.663 30.300 0.041 0.000 0.835 15 R HN 0.546 nan 8.270 nan 0.000 0.483 16 H N 0.793 119.936 119.070 0.122 0.000 2.476 16 H HA 0.065 4.621 4.556 -0.000 0.000 0.292 16 H C 0.902 176.365 175.328 0.226 0.000 1.019 16 H CA 0.423 56.586 56.048 0.192 0.000 1.330 16 H CB 0.621 30.465 29.762 0.136 0.000 1.451 16 H HN 0.090 nan 8.280 nan 0.000 0.535 17 E N 0.863 121.136 120.200 0.120 0.000 2.274 17 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 17 E C 1.965 178.576 176.600 0.019 0.000 0.996 17 E CA 0.695 57.098 56.400 0.005 0.000 0.840 17 E CB 0.115 29.841 29.700 0.043 0.000 0.772 17 E HN 0.616 nan 8.360 nan 0.000 0.491 18 E N -0.402 119.853 120.200 0.091 0.000 2.112 18 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 18 E C 1.806 178.497 176.600 0.153 0.000 0.979 18 E CA 0.520 56.981 56.400 0.101 0.000 0.814 18 E CB -0.317 29.451 29.700 0.112 0.000 0.762 18 E HN 0.453 nan 8.360 nan 0.000 0.460 19 W N 2.132 123.441 121.300 0.015 0.000 2.363 19 W HA -0.142 4.517 4.660 -0.001 0.000 0.296 19 W C 1.452 178.007 176.519 0.061 0.000 1.212 19 W CA 0.867 58.243 57.345 0.052 0.000 1.260 19 W CB -0.124 29.363 29.460 0.045 0.000 1.131 19 W HN 0.017 nan 8.180 nan 0.000 0.530 20 L N 0.702 121.735 121.223 -0.315 0.000 2.201 20 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 20 L C 2.849 179.546 176.870 -0.288 0.000 1.105 20 L CA 1.138 55.724 54.840 -0.424 0.000 0.775 20 L CB -0.844 41.036 42.059 -0.298 0.000 0.913 20 L HN -0.065 nan 8.230 nan 0.000 0.440 21 R N -0.442 119.967 120.500 -0.151 0.000 2.092 21 R HA -0.186 4.154 4.340 -0.000 0.000 0.231 21 R C 2.296 178.530 176.300 -0.110 0.000 1.119 21 R CA 1.468 57.510 56.100 -0.096 0.000 0.970 21 R CB -0.221 30.066 30.300 -0.022 0.000 0.864 21 R HN 0.219 nan 8.270 nan 0.000 0.440 22 F N 0.512 120.318 119.950 -0.240 0.000 2.113 22 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 22 F C 1.870 177.466 175.800 -0.340 0.000 1.103 22 F CA 1.300 59.154 58.000 -0.243 0.000 1.248 22 F CB -0.494 38.380 39.000 -0.210 0.000 0.999 22 F HN -0.249 nan 8.300 nan 0.000 0.475 23 V N 0.711 120.235 119.914 -0.650 0.000 2.324 23 V HA -0.345 3.775 4.120 -0.000 0.000 0.250 23 V C 2.106 177.923 176.094 -0.460 0.000 1.060 23 V CA 2.373 64.277 62.300 -0.660 0.000 1.042 23 V CB -0.766 30.672 31.823 -0.642 0.000 0.650 23 V HN 0.309 nan 8.190 nan 0.000 0.450 24 D N -0.554 119.637 120.400 -0.348 0.000 2.117 24 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 24 D C 1.902 178.066 176.300 -0.226 0.000 0.982 24 D CA 0.957 54.816 54.000 -0.235 0.000 0.828 24 D CB -0.298 40.400 40.800 -0.170 0.000 0.967 24 D HN 0.337 nan 8.370 nan 0.000 0.464 25 L N 0.379 121.446 121.223 -0.260 0.000 2.046 25 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 25 L C 2.043 178.747 176.870 -0.276 0.000 1.077 25 L CA 1.266 55.972 54.840 -0.222 0.000 0.747 25 L CB -0.566 41.379 42.059 -0.190 0.000 0.896 25 L HN 0.030 nan 8.230 nan 0.000 0.432 26 L N -0.097 120.842 121.223 -0.474 0.000 2.083 26 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 26 L C 2.557 179.340 176.870 -0.145 0.000 1.083 26 L CA 2.094 56.691 54.840 -0.404 0.000 0.752 26 L CB -0.878 40.809 42.059 -0.621 0.000 0.899 26 L HN 0.408 nan 8.230 nan 0.000 0.433 27 K N -0.612 119.710 120.400 -0.132 0.000 2.020 27 K HA -0.254 4.066 4.320 -0.000 0.000 0.212 27 K C 1.939 178.537 176.600 -0.004 0.000 1.050 27 K CA 2.084 58.353 56.287 -0.031 0.000 0.929 27 K CB -0.149 32.294 32.500 -0.096 0.000 0.714 27 K HN 0.347 nan 8.250 nan 0.000 0.443 28 N N 0.388 119.055 118.700 -0.054 0.000 2.120 28 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 28 N C 1.592 177.094 175.510 -0.013 0.000 1.024 28 N CA 1.469 54.499 53.050 -0.033 0.000 0.852 28 N CB -0.491 37.965 38.487 -0.052 0.000 1.003 28 N HN 0.367 nan 8.380 nan 0.000 0.424 29 A N 0.029 122.818 122.820 -0.052 0.000 1.892 29 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 29 A C 1.936 179.527 177.584 0.011 0.000 1.188 29 A CA 1.418 53.420 52.037 -0.058 0.000 0.631 29 A CB -1.149 17.766 19.000 -0.142 0.000 0.822 29 A HN 0.370 nan 8.150 nan 0.000 0.447 30 Y N 0.214 120.516 120.300 0.004 0.000 2.224 30 Y HA -0.224 4.327 4.550 0.001 0.000 0.289 30 Y C 2.795 178.689 175.900 -0.010 0.000 1.146 30 Y CA 1.910 59.964 58.100 -0.076 0.000 1.182 30 Y CB -0.306 38.022 38.460 -0.221 0.000 0.983 30 Y HN 0.445 nan 8.280 nan 0.000 0.524 31 Q N -0.589 119.291 119.800 0.134 0.000 2.224 31 Q HA -0.129 4.211 4.340 -0.000 0.000 0.203 31 Q C 1.112 177.153 176.000 0.068 0.000 0.970 31 Q CA 1.043 56.892 55.803 0.077 0.000 0.865 31 Q CB -0.125 28.634 28.738 0.035 0.000 0.922 31 Q HN 0.569 nan 8.270 nan 0.000 0.445 32 N N 0.421 119.160 118.700 0.066 0.000 2.230 32 N HA -0.025 4.715 4.740 -0.000 0.000 0.202 32 N C -0.545 175.000 175.510 0.059 0.000 1.119 32 N CA 0.162 53.239 53.050 0.044 0.000 0.851 32 N CB 0.669 39.165 38.487 0.014 0.000 0.990 32 N HN 0.103 nan 8.380 nan 0.000 0.497 33 D N 0.435 120.918 120.400 0.138 0.000 2.945 33 D HA -0.160 4.480 4.640 -0.000 0.000 0.225 33 D C 0.256 176.522 176.300 -0.058 0.000 1.158 33 D CA 0.509 54.595 54.000 0.143 0.000 0.805 33 D CB -1.078 39.768 40.800 0.076 0.000 1.098 33 D HN 0.344 nan 8.370 nan 0.000 0.426 34 L N 0.086 121.281 121.223 -0.046 0.000 2.910 34 L HA 0.128 4.467 4.340 -0.000 0.000 0.252 34 L C 1.931 178.683 176.870 -0.196 0.000 1.195 34 L CA -0.333 54.424 54.840 -0.139 0.000 1.003 34 L CB 0.002 42.017 42.059 -0.074 0.000 1.328 34 L HN 0.193 nan 8.230 nan 0.000 0.540 35 H N -2.430 116.487 119.070 -0.255 0.000 2.357 35 H HA -0.139 4.417 4.556 0.000 0.000 0.301 35 H C 2.070 177.246 175.328 -0.254 0.000 1.082 35 H CA 0.879 56.672 56.048 -0.424 0.000 1.342 35 H CB -0.047 29.116 29.762 -1.000 0.000 1.389 35 H HN 0.095 nan 8.280 nan 0.000 0.511 36 L N 1.506 122.416 121.223 -0.522 0.000 1.976 36 L HA -0.055 4.284 4.340 -0.000 0.000 0.209 36 L C -0.447 176.341 176.870 -0.137 0.000 1.071 36 L CA 1.605 56.294 54.840 -0.251 0.000 0.746 36 L CB -1.363 40.529 42.059 -0.279 0.000 0.890 36 L HN 0.330 nan 8.230 nan 0.000 0.432 37 P HA -0.157 nan 4.420 nan 0.000 0.221 37 P C 2.051 179.323 177.300 -0.047 0.000 1.150 37 P CA 0.978 64.031 63.100 -0.078 0.000 0.800 37 P CB 0.020 31.675 31.700 -0.075 0.000 0.787 38 L N -0.299 120.889 121.223 -0.059 0.000 2.046 38 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 38 L C 2.404 179.296 176.870 0.037 0.000 1.077 38 L CA 1.680 56.510 54.840 -0.016 0.000 0.747 38 L CB -1.327 40.704 42.059 -0.046 0.000 0.896 38 L HN -0.189 nan 8.230 nan 0.000 0.432 39 L N -0.485 120.753 121.223 0.025 0.000 2.291 39 L HA -0.104 4.236 4.340 -0.000 0.000 0.214 39 L C 1.948 178.854 176.870 0.060 0.000 1.120 39 L CA 0.429 55.318 54.840 0.082 0.000 0.799 39 L CB -0.606 41.504 42.059 0.084 0.000 0.925 39 L HN 0.340 nan 8.230 nan 0.000 0.446 40 N N -0.171 118.544 118.700 0.025 0.000 2.333 40 N HA -0.095 4.644 4.740 -0.000 0.000 0.178 40 N C 1.664 177.187 175.510 0.022 0.000 1.018 40 N CA 0.730 53.791 53.050 0.019 0.000 0.882 40 N CB 0.022 38.509 38.487 -0.000 0.000 0.984 40 N HN 0.168 nan 8.380 nan 0.000 0.434 41 L N 0.215 121.454 121.223 0.025 0.000 2.095 41 L HA 0.110 4.450 4.340 -0.000 0.000 0.204 41 L C 1.769 178.663 176.870 0.039 0.000 1.080 41 L CA 1.435 56.292 54.840 0.027 0.000 0.759 41 L CB -0.335 41.739 42.059 0.026 0.000 0.914 41 L HN 0.001 nan 8.230 nan 0.000 0.439 42 M N -0.635 119.005 119.600 0.068 0.000 2.288 42 M HA 0.116 4.596 4.480 -0.000 0.000 0.266 42 M C 0.718 177.032 176.300 0.023 0.000 1.072 42 M CA 0.817 56.158 55.300 0.068 0.000 1.132 42 M CB -0.667 32.039 32.600 0.178 0.000 1.386 42 M HN 0.102 nan 8.290 nan 0.000 0.432 43 L N 0.071 121.317 121.223 0.038 0.000 2.322 43 L HA 0.375 4.715 4.340 -0.000 0.000 0.269 43 L C 0.711 177.592 176.870 0.019 0.000 1.012 43 L CA -0.800 54.053 54.840 0.023 0.000 0.815 43 L CB 1.756 43.843 42.059 0.046 0.000 1.295 43 L HN 0.127 nan 8.230 nan 0.000 0.438 44 T N -2.614 111.947 114.554 0.011 0.000 2.847 44 T HA 0.314 4.664 4.350 -0.000 0.000 0.279 44 T C -2.068 172.641 174.700 0.016 0.000 0.984 44 T CA -1.699 60.407 62.100 0.010 0.000 0.988 44 T CB 1.478 70.349 68.868 0.004 0.000 1.040 44 T HN 0.303 nan 8.240 nan 0.000 0.528 45 P HA -0.033 nan 4.420 nan 0.000 0.215 45 P C 1.008 178.319 177.300 0.017 0.000 1.153 45 P CA 1.021 64.130 63.100 0.016 0.000 0.853 45 P CB -0.051 31.656 31.700 0.012 0.000 0.788 46 D N -0.767 119.641 120.400 0.013 0.000 2.144 46 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 46 D C 1.808 178.118 176.300 0.016 0.000 0.984 46 D CA 1.022 55.030 54.000 0.013 0.000 0.834 46 D CB -0.134 40.671 40.800 0.008 0.000 0.955 46 D HN 0.216 nan 8.370 nan 0.000 0.465 47 E N -0.347 119.863 120.200 0.017 0.000 2.072 47 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 47 E C 2.311 178.932 176.600 0.036 0.000 0.982 47 E CA 0.478 56.891 56.400 0.022 0.000 0.803 47 E CB 0.078 29.788 29.700 0.017 0.000 0.755 47 E HN 0.246 nan 8.360 nan 0.000 0.453 48 R N 1.018 121.542 120.500 0.039 0.000 2.073 48 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 48 R C 2.255 178.581 176.300 0.044 0.000 1.134 48 R CA 1.479 57.608 56.100 0.050 0.000 0.952 48 R CB -0.226 30.102 30.300 0.047 0.000 0.850 48 R HN 0.233 nan 8.270 nan 0.000 0.433 49 E N 0.582 120.802 120.200 0.034 0.000 2.051 49 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 49 E C 2.090 178.708 176.600 0.030 0.000 0.991 49 E CA 1.210 57.628 56.400 0.030 0.000 0.799 49 E CB -0.183 29.531 29.700 0.022 0.000 0.748 49 E HN 0.360 nan 8.360 nan 0.000 0.449 50 A N 1.165 124.002 122.820 0.028 0.000 1.948 50 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 50 A C 2.195 179.799 177.584 0.034 0.000 1.177 50 A CA 1.244 53.296 52.037 0.026 0.000 0.636 50 A CB -0.676 18.337 19.000 0.021 0.000 0.815 50 A HN 0.151 nan 8.150 nan 0.000 0.449 51 L N -0.883 120.366 121.223 0.044 0.000 2.141 51 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 51 L C 2.808 179.712 176.870 0.057 0.000 1.094 51 L CA 0.896 55.771 54.840 0.058 0.000 0.763 51 L CB -0.665 41.441 42.059 0.077 0.000 0.908 51 L HN 0.492 nan 8.230 nan 0.000 0.437 52 G N -0.767 108.062 108.800 0.050 0.000 2.433 52 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 52 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 52 G C 1.569 176.491 174.900 0.037 0.000 1.186 52 G CA 1.294 46.421 45.100 0.045 0.000 0.779 52 G HN 0.263 nan 8.290 nan 0.000 0.543 53 T N 0.753 115.326 114.554 0.031 0.000 2.720 53 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 53 T C 2.493 177.209 174.700 0.027 0.000 1.037 53 T CA 1.306 63.421 62.100 0.025 0.000 1.144 53 T CB -0.155 68.726 68.868 0.021 0.000 0.864 53 T HN 0.297 nan 8.240 nan 0.000 0.444 54 R N 0.793 121.313 120.500 0.033 0.000 2.092 54 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 54 R C 2.725 179.048 176.300 0.038 0.000 1.119 54 R CA 1.484 57.605 56.100 0.035 0.000 0.970 54 R CB -0.892 29.432 30.300 0.041 0.000 0.864 54 R HN 0.469 nan 8.270 nan 0.000 0.440 55 V N -0.511 119.430 119.914 0.044 0.000 2.343 55 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 55 V C 2.199 178.309 176.094 0.027 0.000 1.051 55 V CA 1.349 63.674 62.300 0.042 0.000 1.036 55 V CB -0.526 31.325 31.823 0.048 0.000 0.654 55 V HN 0.121 nan 8.190 nan 0.000 0.451 56 R N 0.373 120.887 120.500 0.023 0.000 2.083 56 R HA 0.005 4.345 4.340 -0.000 0.000 0.237 56 R C 2.347 178.655 176.300 0.012 0.000 1.137 56 R CA 2.143 58.252 56.100 0.014 0.000 0.951 56 R CB -0.889 29.419 30.300 0.014 0.000 0.851 56 R HN 0.576 nan 8.270 nan 0.000 0.434 57 I N 0.259 120.838 120.570 0.016 0.000 2.127 57 I HA -0.286 3.884 4.170 -0.000 0.000 0.241 57 I C 2.427 178.552 176.117 0.014 0.000 1.075 57 I CA 1.275 62.583 61.300 0.014 0.000 1.334 57 I CB -0.329 37.681 38.000 0.016 0.000 1.040 57 I HN -0.076 nan 8.210 nan 0.000 0.405 58 V N 0.926 120.852 119.914 0.020 0.000 2.343 58 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 58 V C 2.508 178.608 176.094 0.010 0.000 1.051 58 V CA 2.285 64.598 62.300 0.021 0.000 1.036 58 V CB -0.710 31.134 31.823 0.035 0.000 0.654 58 V HN 0.562 nan 8.190 nan 0.000 0.451 59 E N 0.130 120.333 120.200 0.004 0.000 2.023 59 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 59 E C 2.108 178.702 176.600 -0.010 0.000 1.003 59 E CA 1.696 58.089 56.400 -0.012 0.000 0.809 59 E CB -0.207 29.483 29.700 -0.015 0.000 0.755 59 E HN 0.591 nan 8.360 nan 0.000 0.449 60 E N 0.695 120.892 120.200 -0.004 0.000 2.110 60 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 60 E C 2.387 178.986 176.600 -0.002 0.000 0.988 60 E CA 0.729 57.127 56.400 -0.004 0.000 0.804 60 E CB -0.231 29.469 29.700 -0.001 0.000 0.745 60 E HN 0.436 nan 8.360 nan 0.000 0.458 61 L N 0.355 121.579 121.223 0.001 0.000 2.027 61 L HA -0.160 4.180 4.340 -0.000 0.000 0.206 61 L C 2.609 179.480 176.870 0.001 0.000 1.074 61 L CA 0.808 55.650 54.840 0.003 0.000 0.745 61 L CB -0.392 41.671 42.059 0.007 0.000 0.898 61 L HN 0.118 nan 8.230 nan 0.000 0.433 62 L N -0.661 120.562 121.223 -0.001 0.000 2.046 62 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 62 L C 2.788 179.652 176.870 -0.009 0.000 1.077 62 L CA 1.214 56.051 54.840 -0.004 0.000 0.747 62 L CB -0.479 41.574 42.059 -0.010 0.000 0.896 62 L HN 0.237 nan 8.230 nan 0.000 0.432 63 R N 0.456 120.949 120.500 -0.013 0.000 2.105 63 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 63 R C 1.384 177.678 176.300 -0.009 0.000 1.135 63 R CA 1.101 57.192 56.100 -0.014 0.000 0.967 63 R CB -0.432 29.860 30.300 -0.015 0.000 0.861 63 R HN 0.456 nan 8.270 nan 0.000 0.442 64 G N 0.449 109.245 108.800 -0.006 0.000 2.321 64 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.287 64 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.287 64 G C 0.371 175.269 174.900 -0.004 0.000 1.018 64 G CA 0.858 45.956 45.100 -0.004 0.000 0.855 64 G HN 0.591 nan 8.290 nan 0.000 0.507 65 E N -0.801 119.396 120.200 -0.005 0.000 2.479 65 E HA 0.289 4.639 4.350 -0.000 0.000 0.193 65 E C 1.281 177.879 176.600 -0.003 0.000 1.049 65 E CA 0.323 56.720 56.400 -0.005 0.000 0.870 65 E CB -0.028 29.668 29.700 -0.006 0.000 0.944 65 E HN 0.820 nan 8.360 nan 0.000 0.492 66 M N -0.491 119.107 119.600 -0.002 0.000 2.433 66 M HA 0.411 4.891 4.480 -0.000 0.000 0.290 66 M C -0.114 176.186 176.300 -0.000 0.000 1.173 66 M CA -1.069 54.230 55.300 -0.001 0.000 0.905 66 M CB 1.837 34.437 32.600 -0.001 0.000 1.692 66 M HN -0.197 nan 8.290 nan 0.000 0.462 67 S N 1.127 116.827 115.700 0.000 0.000 2.587 67 S HA 0.096 4.566 4.470 -0.000 0.000 0.260 67 S C 0.550 175.151 174.600 0.001 0.000 1.353 67 S CA -0.127 58.074 58.200 0.001 0.000 0.995 67 S CB 0.724 63.924 63.200 0.001 0.000 0.912 67 S HN 0.914 nan 8.310 nan 0.000 0.568 68 Q N -0.102 119.699 119.800 0.002 0.000 2.230 68 Q HA -0.004 4.336 4.340 -0.000 0.000 0.202 68 Q C 2.220 178.221 176.000 0.002 0.000 0.963 68 Q CA 0.798 56.602 55.803 0.002 0.000 0.866 68 Q CB -0.102 28.638 28.738 0.003 0.000 0.931 68 Q HN 0.601 nan 8.270 nan 0.000 0.452 69 R N 0.831 121.332 120.500 0.002 0.000 2.115 69 R HA -0.095 4.245 4.340 -0.000 0.000 0.230 69 R C 1.717 178.018 176.300 0.002 0.000 1.111 69 R CA 1.226 57.328 56.100 0.002 0.000 0.976 69 R CB 0.051 30.352 30.300 0.001 0.000 0.870 69 R HN 0.309 nan 8.270 nan 0.000 0.445 70 E N -0.059 120.142 120.200 0.002 0.000 2.047 70 E HA -0.164 4.185 4.350 -0.000 0.000 0.191 70 E C 1.910 178.512 176.600 0.002 0.000 0.987 70 E CA 0.861 57.262 56.400 0.002 0.000 0.799 70 E CB -0.174 29.527 29.700 0.001 0.000 0.752 70 E HN 0.235 nan 8.360 nan 0.000 0.449 71 L N 1.621 122.845 121.223 0.002 0.000 2.013 71 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 71 L C 2.723 179.595 176.870 0.004 0.000 1.073 71 L CA 1.691 56.533 54.840 0.003 0.000 0.753 71 L CB -0.357 41.705 42.059 0.004 0.000 0.890 71 L HN 0.134 nan 8.230 nan 0.000 0.432 72 K N -0.425 119.977 120.400 0.004 0.000 2.103 72 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 72 K C 1.673 178.275 176.600 0.004 0.000 1.048 72 K CA 1.740 58.030 56.287 0.004 0.000 0.930 72 K CB -0.183 32.319 32.500 0.004 0.000 0.716 72 K HN 0.405 nan 8.250 nan 0.000 0.444 73 N N 1.093 119.796 118.700 0.004 0.000 2.207 73 N HA -0.127 4.613 4.740 -0.000 0.000 0.182 73 N C 1.700 177.212 175.510 0.004 0.000 1.020 73 N CA 0.903 53.955 53.050 0.003 0.000 0.858 73 N CB -0.051 38.438 38.487 0.003 0.000 0.991 73 N HN 0.372 nan 8.380 nan 0.000 0.427 74 E N 0.403 120.605 120.200 0.004 0.000 2.058 74 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 74 E C 1.325 177.928 176.600 0.005 0.000 0.997 74 E CA 0.990 57.392 56.400 0.004 0.000 0.801 74 E CB 0.144 29.846 29.700 0.003 0.000 0.746 74 E HN 0.104 nan 8.360 nan 0.000 0.450 75 L N -0.719 120.507 121.223 0.006 0.000 2.418 75 L HA 0.129 4.469 4.340 -0.000 0.000 0.218 75 L C 1.497 178.372 176.870 0.007 0.000 1.125 75 L CA 1.171 56.015 54.840 0.008 0.000 0.835 75 L CB -0.264 41.800 42.059 0.009 0.000 0.953 75 L HN 0.294 nan 8.230 nan 0.000 0.454 76 G N -0.487 108.317 108.800 0.006 0.000 2.221 76 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.265 76 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.265 76 G C 0.409 175.313 174.900 0.006 0.000 1.041 76 G CA 0.293 45.397 45.100 0.006 0.000 0.807 76 G HN 0.658 nan 8.290 nan 0.000 0.502 77 A N -0.752 122.072 122.820 0.006 0.000 2.256 77 A HA 0.958 5.278 4.320 -0.000 0.000 0.318 77 A C 0.991 178.578 177.584 0.006 0.000 1.103 77 A CA 0.362 52.403 52.037 0.007 0.000 0.860 77 A CB 1.028 20.033 19.000 0.008 0.000 1.182 77 A HN 1.707 nan 8.150 nan 0.000 0.501 78 G N -0.962 107.841 108.800 0.005 0.000 2.504 78 G HA2 0.424 4.383 3.960 -0.000 0.000 0.288 78 G HA3 0.424 4.383 3.960 -0.000 0.000 0.288 78 G C 0.557 175.459 174.900 0.004 0.000 1.182 78 G CA -0.209 44.894 45.100 0.004 0.000 0.894 78 G HN 0.713 nan 8.290 nan 0.000 0.521 79 I N 1.243 121.815 120.570 0.004 0.000 2.546 79 I HA -0.003 4.167 4.170 -0.000 0.000 0.255 79 I C 2.718 178.837 176.117 0.004 0.000 1.163 79 I CA 1.553 62.855 61.300 0.003 0.000 1.457 79 I CB -0.041 37.961 38.000 0.003 0.000 1.092 79 I HN 0.487 nan 8.210 nan 0.000 0.434 80 A N -0.590 122.232 122.820 0.003 0.000 1.940 80 A HA -0.228 4.091 4.320 -0.000 0.000 0.219 80 A C 2.315 179.901 177.584 0.004 0.000 1.176 80 A CA 2.467 54.506 52.037 0.003 0.000 0.631 80 A CB -1.340 17.661 19.000 0.003 0.000 0.814 80 A HN 0.458 nan 8.150 nan 0.000 0.446 81 T N -0.203 114.354 114.554 0.005 0.000 2.867 81 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 81 T C 1.668 176.373 174.700 0.008 0.000 1.057 81 T CA 1.432 63.536 62.100 0.007 0.000 1.136 81 T CB -0.281 68.592 68.868 0.008 0.000 0.874 81 T HN 0.338 nan 8.240 nan 0.000 0.466 82 I N 1.408 121.983 120.570 0.007 0.000 2.286 82 I HA -0.095 4.075 4.170 -0.000 0.000 0.245 82 I C 2.655 178.777 176.117 0.007 0.000 1.104 82 I CA 1.203 62.508 61.300 0.008 0.000 1.397 82 I CB -0.694 37.310 38.000 0.006 0.000 1.072 82 I HN 0.167 nan 8.210 nan 0.000 0.417 83 T N 0.290 114.848 114.554 0.006 0.000 2.720 83 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 83 T C 2.091 176.794 174.700 0.005 0.000 1.037 83 T CA 1.294 63.396 62.100 0.005 0.000 1.144 83 T CB -0.249 68.621 68.868 0.003 0.000 0.864 83 T HN 0.268 nan 8.240 nan 0.000 0.444 84 R N 0.372 120.875 120.500 0.006 0.000 2.091 84 R HA -0.052 4.288 4.340 -0.000 0.000 0.238 84 R C 2.895 179.201 176.300 0.009 0.000 1.136 84 R CA 1.376 57.480 56.100 0.006 0.000 0.959 84 R CB -0.720 29.584 30.300 0.006 0.000 0.856 84 R HN 0.466 nan 8.270 nan 0.000 0.437 85 G N -0.248 108.559 108.800 0.012 0.000 2.402 85 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.216 85 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.216 85 G C 1.416 176.325 174.900 0.016 0.000 1.162 85 G CA 0.812 45.922 45.100 0.016 0.000 0.777 85 G HN 0.310 nan 8.290 nan 0.000 0.539 86 S N 0.760 116.467 115.700 0.012 0.000 2.359 86 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 86 S C 2.371 176.977 174.600 0.011 0.000 1.035 86 S CA 1.747 59.954 58.200 0.011 0.000 1.018 86 S CB -0.357 62.848 63.200 0.008 0.000 0.876 86 S HN 0.382 nan 8.310 nan 0.000 0.448 87 N N 1.038 119.743 118.700 0.008 0.000 2.188 87 N HA 0.031 4.771 4.740 -0.000 0.000 0.184 87 N C 1.920 177.435 175.510 0.009 0.000 1.018 87 N CA 1.265 54.319 53.050 0.007 0.000 0.858 87 N CB -0.703 37.786 38.487 0.003 0.000 0.989 87 N HN 0.354 nan 8.380 nan 0.000 0.426 88 S N 0.926 116.633 115.700 0.012 0.000 2.383 88 S HA -0.032 4.438 4.470 -0.000 0.000 0.227 88 S C 1.847 176.461 174.600 0.023 0.000 1.026 88 S CA 0.345 58.555 58.200 0.016 0.000 0.981 88 S CB -0.179 63.032 63.200 0.019 0.000 0.818 88 S HN 0.139 nan 8.310 nan 0.000 0.472 89 L N 2.011 123.249 121.223 0.025 0.000 2.083 89 L HA 0.005 4.345 4.340 -0.000 0.000 0.209 89 L C 1.978 178.863 176.870 0.026 0.000 1.083 89 L CA 1.670 56.528 54.840 0.030 0.000 0.752 89 L CB -0.586 41.489 42.059 0.027 0.000 0.899 89 L HN 0.161 nan 8.230 nan 0.000 0.433 90 K N -1.045 119.367 120.400 0.019 0.000 2.103 90 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 90 K C 1.867 178.477 176.600 0.017 0.000 1.048 90 K CA 1.342 57.638 56.287 0.016 0.000 0.930 90 K CB -0.256 32.251 32.500 0.010 0.000 0.716 90 K HN 0.393 nan 8.250 nan 0.000 0.444 91 A N 1.092 123.922 122.820 0.017 0.000 2.178 91 A HA 0.246 4.566 4.320 -0.000 0.000 0.211 91 A C 0.950 178.548 177.584 0.023 0.000 1.157 91 A CA 0.239 52.286 52.037 0.016 0.000 0.780 91 A CB -0.091 18.915 19.000 0.011 0.000 0.828 91 A HN 0.271 nan 8.150 nan 0.000 0.476 92 A N 0.918 123.757 122.820 0.031 0.000 2.483 92 A HA 0.485 4.805 4.320 -0.000 0.000 0.238 92 A C -2.308 175.299 177.584 0.039 0.000 1.070 92 A CA -0.839 51.222 52.037 0.041 0.000 0.770 92 A CB -0.451 18.582 19.000 0.055 0.000 1.008 92 A HN 0.249 nan 8.150 nan 0.000 0.497 93 P HA 0.164 nan 4.420 nan 0.000 0.271 93 P C 1.094 178.420 177.300 0.043 0.000 1.218 93 P CA -0.470 62.651 63.100 0.035 0.000 0.780 93 P CB 0.610 32.327 31.700 0.029 0.000 0.901 94 V N 2.006 121.942 119.914 0.037 0.000 2.324 94 V HA -0.296 3.824 4.120 -0.000 0.000 0.250 94 V C 1.941 178.070 176.094 0.058 0.000 1.060 94 V CA 2.064 64.389 62.300 0.042 0.000 1.042 94 V CB -1.035 30.807 31.823 0.031 0.000 0.650 94 V HN 0.595 nan 8.190 nan 0.000 0.450 95 E N -0.140 120.091 120.200 0.052 0.000 2.070 95 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 95 E C 1.883 178.553 176.600 0.117 0.000 1.004 95 E CA 1.359 57.798 56.400 0.064 0.000 0.805 95 E CB -0.620 29.093 29.700 0.023 0.000 0.744 95 E HN 0.488 nan 8.360 nan 0.000 0.451 96 L N 0.732 122.018 121.223 0.104 0.000 2.005 96 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 96 L C 2.099 179.100 176.870 0.219 0.000 1.072 96 L CA 1.768 56.712 54.840 0.173 0.000 0.744 96 L CB -0.224 41.903 42.059 0.114 0.000 0.895 96 L HN -0.040 nan 8.230 nan 0.000 0.433 97 R N -0.423 120.157 120.500 0.133 0.000 2.083 97 R HA -0.233 4.107 4.340 -0.000 0.000 0.237 97 R C 2.208 178.566 176.300 0.097 0.000 1.137 97 R CA 2.052 58.214 56.100 0.102 0.000 0.951 97 R CB -0.512 29.827 30.300 0.065 0.000 0.851 97 R HN 0.723 nan 8.270 nan 0.000 0.434 98 Q N -0.816 119.048 119.800 0.107 0.000 2.230 98 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 98 Q C 1.884 177.954 176.000 0.116 0.000 0.963 98 Q CA 1.163 57.018 55.803 0.088 0.000 0.866 98 Q CB -0.468 28.315 28.738 0.075 0.000 0.931 98 Q HN 0.460 nan 8.270 nan 0.000 0.452 99 W N 1.765 123.065 121.300 -0.000 0.000 2.409 99 W HA 0.016 4.676 4.660 -0.001 0.000 0.299 99 W C 1.533 178.051 176.519 -0.003 0.000 1.203 99 W CA 0.974 58.317 57.345 -0.004 0.000 1.298 99 W CB -0.119 29.338 29.460 -0.005 0.000 1.127 99 W HN 0.048 nan 8.180 nan 0.000 0.528 100 L N 0.729 121.942 121.223 -0.016 0.000 1.989 100 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 100 L C 2.315 179.049 176.870 -0.226 0.000 1.071 100 L CA 2.014 56.732 54.840 -0.204 0.000 0.749 100 L CB -1.040 41.029 42.059 0.016 0.000 0.890 100 L HN 0.010 nan 8.230 nan 0.000 0.431 101 E N -0.416 119.718 120.200 -0.111 0.000 2.455 101 E HA -0.206 4.144 4.350 -0.000 0.000 0.202 101 E C 1.739 178.257 176.600 -0.136 0.000 1.045 101 E CA 0.758 57.100 56.400 -0.096 0.000 0.872 101 E CB 0.082 29.756 29.700 -0.043 0.000 0.792 101 E HN 0.609 nan 8.360 nan 0.000 0.542 102 E N -0.181 119.887 120.200 -0.219 0.000 2.083 102 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 102 E C 2.421 178.850 176.600 -0.285 0.000 0.950 102 E CA 0.875 57.145 56.400 -0.216 0.000 0.849 102 E CB -0.060 29.515 29.700 -0.208 0.000 0.827 102 E HN 0.174 nan 8.360 nan 0.000 0.465 103 V N 0.402 120.018 119.914 -0.498 0.000 2.287 103 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 103 V C 2.084 178.001 176.094 -0.294 0.000 1.053 103 V CA 1.578 63.606 62.300 -0.454 0.000 1.027 103 V CB -0.747 30.637 31.823 -0.733 0.000 0.646 103 V HN 0.186 nan 8.190 nan 0.000 0.447 104 L N -0.717 120.330 121.223 -0.293 0.000 2.552 104 L HA 0.191 4.531 4.340 -0.000 0.000 0.227 104 L C 1.380 178.180 176.870 -0.117 0.000 1.146 104 L CA 0.523 55.261 54.840 -0.170 0.000 0.858 104 L CB -0.120 41.856 42.059 -0.138 0.000 0.969 104 L HN 0.389 nan 8.230 nan 0.000 0.451 105 L N -1.448 119.701 121.223 -0.123 0.000 2.931 105 L HA 0.685 5.025 4.340 -0.000 0.000 0.225 105 L C -0.041 176.786 176.870 -0.072 0.000 1.998 105 L CA -0.488 54.303 54.840 -0.082 0.000 2.541 105 L CB 0.187 42.204 42.059 -0.070 0.000 2.490 105 L HN -0.270 nan 8.230 nan 0.000 0.610 106 K N 0.000 120.365 120.400 -0.059 0.000 2.780 106 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 106 K CA 0.000 nan 56.287 nan 0.000 0.838 106 K CB 0.000 nan 32.500 nan 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543