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_E 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 0.000 177.552 177.584 -0.054 0.000 1.274 2 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 2 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 3 Q N 1.804 121.563 119.800 -0.068 0.000 2.507 3 Q HA 0.263 4.602 4.340 -0.000 0.000 0.317 3 Q C -0.349 175.604 176.000 -0.078 0.000 0.798 3 Q CA -0.056 55.710 55.803 -0.061 0.000 1.063 3 Q CB 1.143 29.849 28.738 -0.053 0.000 1.410 3 Q HN 1.283 nan 8.270 nan 0.000 0.386 4 Q N 1.108 120.857 119.800 -0.085 0.000 2.457 4 Q HA -0.179 4.161 4.340 -0.000 0.000 0.333 4 Q C -0.481 175.417 176.000 -0.170 0.000 1.448 4 Q CA 0.782 56.523 55.803 -0.103 0.000 0.891 4 Q CB -1.854 26.839 28.738 -0.076 0.000 1.142 4 Q HN 0.574 nan 8.270 nan 0.000 0.375 5 S N 0.565 116.131 115.700 -0.224 0.000 3.388 5 S HA -0.136 4.334 4.470 -0.000 0.000 0.134 5 S C -1.055 173.146 174.600 -0.664 0.000 0.306 5 S CA 0.193 58.132 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 -0.017 nan 4.420 nan 0.000 0.234 6 P C 0.458 177.645 177.300 -0.190 0.000 1.167 6 P CA 0.298 63.242 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 -1.085 119.206 120.300 -0.016 0.000 4.413 7 Y HA -0.263 4.287 4.550 -0.000 0.000 0.205 7 Y C 0.723 176.614 175.900 -0.015 0.000 1.045 7 Y CA 0.571 58.660 58.100 -0.018 0.000 1.663 7 Y CB -3.255 35.195 38.460 -0.016 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 0.064 0.000 2.399 8 S HA 0.693 5.163 4.470 -0.000 0.000 0.301 8 S C 1.254 175.873 174.600 0.031 0.000 1.093 8 S CA -0.335 57.890 58.200 0.042 0.000 1.077 8 S CB 1.658 64.866 63.200 0.013 0.000 0.980 8 S HN 0.467 nan 8.310 nan 0.000 0.494 9 A N 4.308 127.148 122.820 0.033 0.000 2.139 9 A HA 0.070 4.390 4.320 -0.000 0.000 0.221 9 A C 2.291 179.885 177.584 0.017 0.000 1.159 9 A CA 1.698 53.747 52.037 0.020 0.000 0.662 9 A CB -1.335 17.674 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 1.744 179.337 177.584 0.016 0.000 1.220 10 A CA 2.309 54.354 52.037 0.014 0.000 0.645 10 A CB -0.305 18.703 19.000 0.012 0.000 0.842 10 A HN 0.590 nan 8.150 nan 0.000 0.451 11 M N -0.977 118.631 119.600 0.013 0.000 2.785 11 M HA 0.535 5.015 4.480 -0.000 0.000 0.374 11 M C 1.078 177.389 176.300 0.019 0.000 1.221 11 M CA -0.300 55.011 55.300 0.018 0.000 0.912 11 M CB -0.331 32.277 32.600 0.013 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 0.017 0.000 2.216 12 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 12 A C 1.712 179.322 177.584 0.042 0.000 1.160 12 A CA 1.279 53.327 52.037 0.019 0.000 0.725 12 A CB -0.344 18.663 19.000 0.010 0.000 0.784 12 A HN 0.561 nan 8.150 nan 0.000 0.472 13 E N -0.787 119.443 120.200 0.050 0.000 2.086 13 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 13 E C 2.135 178.801 176.600 0.111 0.000 0.975 13 E CA 1.062 57.511 56.400 0.082 0.000 0.813 13 E CB -0.205 29.532 29.700 0.061 0.000 0.768 13 E HN 0.764 nan 8.360 nan 0.000 0.457 14 Q N 1.207 121.054 119.800 0.078 0.000 1.990 14 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 14 Q C 1.822 177.878 176.000 0.094 0.000 0.980 14 Q CA 1.223 57.071 55.803 0.076 0.000 0.832 14 Q CB 0.002 28.770 28.738 0.049 0.000 0.897 14 Q HN 0.161 nan 8.270 nan 0.000 0.427 15 R N -0.188 120.359 120.500 0.080 0.000 2.417 15 R HA -0.180 4.160 4.340 -0.000 0.000 0.220 15 R C 1.781 178.169 176.300 0.147 0.000 1.128 15 R CA 1.357 57.508 56.100 0.084 0.000 1.048 15 R CB -0.662 29.664 30.300 0.044 0.000 0.835 15 R HN 0.548 nan 8.270 nan 0.000 0.483 16 H N 0.765 119.911 119.070 0.128 0.000 2.476 16 H HA 0.067 4.623 4.556 -0.000 0.000 0.292 16 H C 0.916 176.379 175.328 0.225 0.000 1.019 16 H CA 0.389 56.559 56.048 0.203 0.000 1.330 16 H CB 0.622 30.472 29.762 0.146 0.000 1.451 16 H HN 0.081 nan 8.280 nan 0.000 0.535 17 E N 0.925 121.205 120.200 0.134 0.000 2.274 17 E HA -0.096 4.253 4.350 -0.000 0.000 0.194 17 E C 1.969 178.579 176.600 0.018 0.000 0.996 17 E CA 0.797 57.205 56.400 0.012 0.000 0.840 17 E CB 0.090 29.817 29.700 0.046 0.000 0.772 17 E HN 0.629 nan 8.360 nan 0.000 0.491 18 E N -0.430 119.823 120.200 0.090 0.000 2.158 18 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 18 E C 1.810 178.498 176.600 0.145 0.000 0.982 18 E CA 0.465 56.924 56.400 0.097 0.000 0.823 18 E CB -0.307 29.459 29.700 0.109 0.000 0.766 18 E HN 0.453 nan 8.360 nan 0.000 0.468 19 W N 2.171 123.481 121.300 0.016 0.000 2.381 19 W HA -0.148 4.512 4.660 -0.000 0.000 0.301 19 W C 1.503 178.058 176.519 0.060 0.000 1.205 19 W CA 0.877 58.253 57.345 0.050 0.000 1.285 19 W CB -0.141 29.344 29.460 0.041 0.000 1.133 19 W HN 0.017 nan 8.180 nan 0.000 0.521 20 L N 0.712 121.734 121.223 -0.335 0.000 2.131 20 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 20 L C 2.855 179.549 176.870 -0.294 0.000 1.092 20 L CA 1.331 55.908 54.840 -0.439 0.000 0.759 20 L CB -0.920 40.947 42.059 -0.320 0.000 0.903 20 L HN -0.055 nan 8.230 nan 0.000 0.435 21 R N -0.429 119.980 120.500 -0.150 0.000 2.096 21 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 21 R C 2.294 178.535 176.300 -0.099 0.000 1.127 21 R CA 1.663 57.708 56.100 -0.092 0.000 0.968 21 R CB -0.258 30.031 30.300 -0.018 0.000 0.861 21 R HN 0.230 nan 8.270 nan 0.000 0.440 22 F N 0.345 120.156 119.950 -0.232 0.000 2.113 22 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 22 F C 1.870 177.472 175.800 -0.330 0.000 1.103 22 F CA 1.230 59.092 58.000 -0.230 0.000 1.248 22 F CB -0.490 38.394 39.000 -0.194 0.000 0.999 22 F HN -0.244 nan 8.300 nan 0.000 0.475 23 V N 0.692 120.231 119.914 -0.626 0.000 2.324 23 V HA -0.345 3.775 4.120 -0.000 0.000 0.250 23 V C 2.096 177.911 176.094 -0.463 0.000 1.060 23 V CA 2.391 64.297 62.300 -0.657 0.000 1.042 23 V CB -0.761 30.674 31.823 -0.646 0.000 0.650 23 V HN 0.297 nan 8.190 nan 0.000 0.450 24 D N -0.594 119.598 120.400 -0.346 0.000 2.117 24 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 24 D C 1.888 178.054 176.300 -0.223 0.000 0.982 24 D CA 0.921 54.780 54.000 -0.234 0.000 0.828 24 D CB -0.274 40.424 40.800 -0.170 0.000 0.967 24 D HN 0.337 nan 8.370 nan 0.000 0.464 25 L N 0.322 121.391 121.223 -0.257 0.000 2.046 25 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 25 L C 2.029 178.739 176.870 -0.267 0.000 1.077 25 L CA 1.293 56.004 54.840 -0.215 0.000 0.747 25 L CB -0.568 41.387 42.059 -0.174 0.000 0.896 25 L HN 0.037 nan 8.230 nan 0.000 0.432 26 L N -0.092 120.852 121.223 -0.465 0.000 2.083 26 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 26 L C 2.560 179.345 176.870 -0.140 0.000 1.083 26 L CA 2.112 56.712 54.840 -0.400 0.000 0.752 26 L CB -0.879 40.807 42.059 -0.621 0.000 0.899 26 L HN 0.417 nan 8.230 nan 0.000 0.433 27 K N -0.589 119.735 120.400 -0.127 0.000 2.020 27 K HA -0.255 4.065 4.320 -0.000 0.000 0.212 27 K C 1.929 178.529 176.600 0.001 0.000 1.050 27 K CA 2.106 58.377 56.287 -0.025 0.000 0.929 27 K CB -0.165 32.279 32.500 -0.093 0.000 0.714 27 K HN 0.346 nan 8.250 nan 0.000 0.443 28 N N 0.345 119.014 118.700 -0.051 0.000 2.166 28 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 28 N C 1.552 177.055 175.510 -0.012 0.000 1.019 28 N CA 1.385 54.417 53.050 -0.030 0.000 0.856 28 N CB -0.392 38.065 38.487 -0.050 0.000 0.993 28 N HN 0.370 nan 8.380 nan 0.000 0.426 29 A N -0.095 122.696 122.820 -0.048 0.000 1.883 29 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 29 A C 1.887 179.479 177.584 0.013 0.000 1.186 29 A CA 1.287 53.290 52.037 -0.056 0.000 0.624 29 A CB -1.056 17.860 19.000 -0.139 0.000 0.822 29 A HN 0.343 nan 8.150 nan 0.000 0.444 30 Y N 0.318 120.625 120.300 0.012 0.000 2.181 30 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 30 Y C 2.785 178.681 175.900 -0.006 0.000 1.146 30 Y CA 1.923 59.988 58.100 -0.059 0.000 1.164 30 Y CB -0.329 38.013 38.460 -0.197 0.000 0.982 30 Y HN 0.444 nan 8.280 nan 0.000 0.515 31 Q N -0.607 119.275 119.800 0.137 0.000 2.224 31 Q HA -0.121 4.219 4.340 -0.000 0.000 0.203 31 Q C 1.016 177.056 176.000 0.068 0.000 0.970 31 Q CA 0.983 56.833 55.803 0.077 0.000 0.865 31 Q CB -0.117 28.643 28.738 0.037 0.000 0.922 31 Q HN 0.553 nan 8.270 nan 0.000 0.445 32 N N 0.523 119.263 118.700 0.067 0.000 2.230 32 N HA -0.023 4.717 4.740 -0.000 0.000 0.202 32 N C -0.513 175.033 175.510 0.061 0.000 1.119 32 N CA 0.165 53.242 53.050 0.046 0.000 0.851 32 N CB 0.662 39.158 38.487 0.015 0.000 0.990 32 N HN 0.108 nan 8.380 nan 0.000 0.497 33 D N 0.431 120.915 120.400 0.139 0.000 2.945 33 D HA -0.166 4.474 4.640 -0.000 0.000 0.225 33 D C 0.238 176.508 176.300 -0.050 0.000 1.158 33 D CA 0.533 54.620 54.000 0.145 0.000 0.805 33 D CB -1.041 39.807 40.800 0.079 0.000 1.098 33 D HN 0.344 nan 8.370 nan 0.000 0.426 34 L N 0.116 121.314 121.223 -0.043 0.000 2.965 34 L HA 0.135 4.475 4.340 -0.000 0.000 0.254 34 L C 1.894 178.641 176.870 -0.206 0.000 1.220 34 L CA -0.337 54.417 54.840 -0.142 0.000 1.023 34 L CB 0.010 42.024 42.059 -0.074 0.000 1.355 34 L HN 0.185 nan 8.230 nan 0.000 0.545 35 H N -2.573 116.346 119.070 -0.252 0.000 2.357 35 H HA -0.112 4.444 4.556 -0.000 0.000 0.301 35 H C 2.068 177.246 175.328 -0.249 0.000 1.082 35 H CA 0.766 56.560 56.048 -0.422 0.000 1.342 35 H CB -0.020 29.142 29.762 -1.000 0.000 1.389 35 H HN 0.095 nan 8.280 nan 0.000 0.511 36 L N 1.578 122.456 121.223 -0.574 0.000 1.976 36 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 36 L C -0.466 176.316 176.870 -0.146 0.000 1.071 36 L CA 1.611 56.290 54.840 -0.267 0.000 0.746 36 L CB -1.288 40.598 42.059 -0.289 0.000 0.890 36 L HN 0.325 nan 8.230 nan 0.000 0.432 37 P HA -0.149 nan 4.420 nan 0.000 0.223 37 P C 2.008 179.277 177.300 -0.051 0.000 1.151 37 P CA 0.951 64.002 63.100 -0.082 0.000 0.787 37 P CB 0.049 31.702 31.700 -0.079 0.000 0.788 38 L N -0.472 120.712 121.223 -0.065 0.000 2.093 38 L HA -0.042 4.297 4.340 -0.000 0.000 0.208 38 L C 2.358 179.250 176.870 0.036 0.000 1.085 38 L CA 1.572 56.402 54.840 -0.017 0.000 0.755 38 L CB -1.213 40.820 42.059 -0.043 0.000 0.904 38 L HN -0.196 nan 8.230 nan 0.000 0.435 39 L N -0.451 120.786 121.223 0.024 0.000 2.291 39 L HA -0.074 4.266 4.340 -0.000 0.000 0.214 39 L C 1.875 178.780 176.870 0.058 0.000 1.120 39 L CA 0.352 55.240 54.840 0.081 0.000 0.799 39 L CB -0.574 41.536 42.059 0.084 0.000 0.925 39 L HN 0.325 nan 8.230 nan 0.000 0.446 40 N N -0.172 118.542 118.700 0.024 0.000 2.354 40 N HA -0.093 4.647 4.740 -0.000 0.000 0.179 40 N C 1.656 177.178 175.510 0.021 0.000 1.021 40 N CA 0.723 53.784 53.050 0.017 0.000 0.887 40 N CB 0.067 38.554 38.487 -0.001 0.000 0.974 40 N HN 0.181 nan 8.380 nan 0.000 0.437 41 L N 0.093 121.331 121.223 0.025 0.000 2.127 41 L HA 0.145 4.485 4.340 -0.000 0.000 0.203 41 L C 1.755 178.647 176.870 0.037 0.000 1.080 41 L CA 1.370 56.226 54.840 0.026 0.000 0.768 41 L CB -0.298 41.776 42.059 0.025 0.000 0.924 41 L HN -0.022 nan 8.230 nan 0.000 0.444 42 M N -0.605 119.034 119.600 0.065 0.000 2.349 42 M HA 0.126 4.606 4.480 -0.000 0.000 0.266 42 M C 0.660 176.970 176.300 0.017 0.000 1.076 42 M CA 0.798 56.134 55.300 0.061 0.000 1.126 42 M CB -0.599 32.099 32.600 0.163 0.000 1.392 42 M HN 0.097 nan 8.290 nan 0.000 0.440 43 L N 0.070 121.313 121.223 0.034 0.000 2.322 43 L HA 0.375 4.715 4.340 -0.000 0.000 0.269 43 L C 0.664 177.544 176.870 0.017 0.000 1.012 43 L CA -0.783 54.068 54.840 0.020 0.000 0.815 43 L CB 1.850 43.936 42.059 0.045 0.000 1.295 43 L HN 0.122 nan 8.230 nan 0.000 0.438 44 T N -2.599 111.961 114.554 0.009 0.000 2.847 44 T HA 0.315 4.665 4.350 -0.000 0.000 0.279 44 T C -2.058 172.650 174.700 0.014 0.000 0.984 44 T CA -1.732 60.374 62.100 0.009 0.000 0.988 44 T CB 1.512 70.382 68.868 0.002 0.000 1.040 44 T HN 0.302 nan 8.240 nan 0.000 0.528 45 P HA -0.053 nan 4.420 nan 0.000 0.215 45 P C 1.002 178.312 177.300 0.016 0.000 1.153 45 P CA 1.081 64.190 63.100 0.015 0.000 0.853 45 P CB -0.048 31.659 31.700 0.011 0.000 0.788 46 D N -0.852 119.555 120.400 0.012 0.000 2.144 46 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 46 D C 1.823 178.132 176.300 0.015 0.000 0.984 46 D CA 1.000 55.007 54.000 0.012 0.000 0.834 46 D CB -0.133 40.671 40.800 0.007 0.000 0.955 46 D HN 0.214 nan 8.370 nan 0.000 0.465 47 E N -0.328 119.881 120.200 0.016 0.000 2.072 47 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 47 E C 2.311 178.932 176.600 0.034 0.000 0.982 47 E CA 0.494 56.906 56.400 0.020 0.000 0.803 47 E CB 0.070 29.779 29.700 0.015 0.000 0.755 47 E HN 0.230 nan 8.360 nan 0.000 0.453 48 R N 0.996 121.519 120.500 0.038 0.000 2.083 48 R HA -0.172 4.167 4.340 -0.000 0.000 0.237 48 R C 2.242 178.569 176.300 0.044 0.000 1.137 48 R CA 1.536 57.665 56.100 0.049 0.000 0.951 48 R CB -0.237 30.090 30.300 0.047 0.000 0.851 48 R HN 0.252 nan 8.270 nan 0.000 0.434 49 E N 0.495 120.715 120.200 0.033 0.000 2.051 49 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 49 E C 2.093 178.710 176.600 0.029 0.000 0.991 49 E CA 1.148 57.566 56.400 0.029 0.000 0.799 49 E CB -0.166 29.547 29.700 0.022 0.000 0.748 49 E HN 0.360 nan 8.360 nan 0.000 0.449 50 A N 1.177 124.013 122.820 0.027 0.000 1.940 50 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 50 A C 2.184 179.788 177.584 0.033 0.000 1.176 50 A CA 1.196 53.248 52.037 0.025 0.000 0.631 50 A CB -0.650 18.361 19.000 0.020 0.000 0.814 50 A HN 0.154 nan 8.150 nan 0.000 0.446 51 L N -0.944 120.305 121.223 0.043 0.000 2.141 51 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 51 L C 2.796 179.700 176.870 0.055 0.000 1.094 51 L CA 0.857 55.731 54.840 0.057 0.000 0.763 51 L CB -0.637 41.468 42.059 0.075 0.000 0.908 51 L HN 0.500 nan 8.230 nan 0.000 0.437 52 G N -0.791 108.038 108.800 0.049 0.000 2.433 52 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 52 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 52 G C 1.560 176.482 174.900 0.036 0.000 1.186 52 G CA 1.261 46.387 45.100 0.044 0.000 0.779 52 G HN 0.254 nan 8.290 nan 0.000 0.543 53 T N 0.766 115.339 114.554 0.031 0.000 2.759 53 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 53 T C 2.490 177.206 174.700 0.027 0.000 1.042 53 T CA 1.275 63.390 62.100 0.025 0.000 1.140 53 T CB -0.144 68.736 68.868 0.021 0.000 0.864 53 T HN 0.305 nan 8.240 nan 0.000 0.455 54 R N 0.837 121.356 120.500 0.032 0.000 2.115 54 R HA -0.027 4.312 4.340 -0.000 0.000 0.230 54 R C 2.710 179.033 176.300 0.038 0.000 1.111 54 R CA 1.316 57.437 56.100 0.034 0.000 0.976 54 R CB -0.801 29.523 30.300 0.040 0.000 0.870 54 R HN 0.461 nan 8.270 nan 0.000 0.445 55 V N -0.522 119.418 119.914 0.043 0.000 2.358 55 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 55 V C 2.185 178.295 176.094 0.026 0.000 1.047 55 V CA 1.291 63.616 62.300 0.042 0.000 1.035 55 V CB -0.497 31.354 31.823 0.047 0.000 0.658 55 V HN 0.109 nan 8.190 nan 0.000 0.452 56 R N 0.457 120.970 120.500 0.022 0.000 2.080 56 R HA -0.026 4.313 4.340 -0.000 0.000 0.236 56 R C 2.364 178.672 176.300 0.012 0.000 1.137 56 R CA 2.230 58.338 56.100 0.014 0.000 0.943 56 R CB -0.954 29.354 30.300 0.014 0.000 0.846 56 R HN 0.579 nan 8.270 nan 0.000 0.431 57 I N 0.363 120.942 120.570 0.016 0.000 2.118 57 I HA -0.307 3.863 4.170 -0.000 0.000 0.241 57 I C 2.473 178.599 176.117 0.015 0.000 1.070 57 I CA 1.423 62.732 61.300 0.014 0.000 1.327 57 I CB -0.425 37.585 38.000 0.017 0.000 1.034 57 I HN -0.067 nan 8.210 nan 0.000 0.405 58 V N 0.876 120.802 119.914 0.021 0.000 2.332 58 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 58 V C 2.517 178.618 176.094 0.012 0.000 1.055 58 V CA 2.326 64.640 62.300 0.022 0.000 1.038 58 V CB -0.730 31.115 31.823 0.036 0.000 0.651 58 V HN 0.562 nan 8.190 nan 0.000 0.450 59 E N 0.064 120.267 120.200 0.005 0.000 2.031 59 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 59 E C 2.135 178.730 176.600 -0.009 0.000 0.994 59 E CA 1.607 58.001 56.400 -0.010 0.000 0.800 59 E CB -0.174 29.517 29.700 -0.014 0.000 0.752 59 E HN 0.593 nan 8.360 nan 0.000 0.447 60 E N 0.716 120.914 120.200 -0.004 0.000 2.110 60 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 60 E C 2.385 178.984 176.600 -0.002 0.000 0.988 60 E CA 0.702 57.100 56.400 -0.004 0.000 0.804 60 E CB -0.226 29.474 29.700 -0.000 0.000 0.745 60 E HN 0.432 nan 8.360 nan 0.000 0.458 61 L N 0.371 121.595 121.223 0.002 0.000 2.046 61 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 61 L C 2.590 179.462 176.870 0.002 0.000 1.077 61 L CA 0.815 55.657 54.840 0.004 0.000 0.747 61 L CB -0.362 41.702 42.059 0.008 0.000 0.896 61 L HN 0.121 nan 8.230 nan 0.000 0.432 62 L N -0.744 120.479 121.223 0.000 0.000 2.056 62 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 62 L C 2.772 179.637 176.870 -0.008 0.000 1.078 62 L CA 1.082 55.921 54.840 -0.002 0.000 0.749 62 L CB -0.435 41.620 42.059 -0.007 0.000 0.901 62 L HN 0.228 nan 8.230 nan 0.000 0.433 63 R N 0.509 121.002 120.500 -0.011 0.000 2.105 63 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 63 R C 1.357 177.652 176.300 -0.009 0.000 1.135 63 R CA 1.072 57.163 56.100 -0.014 0.000 0.967 63 R CB -0.400 29.891 30.300 -0.014 0.000 0.861 63 R HN 0.428 nan 8.270 nan 0.000 0.442 64 G N 0.522 109.319 108.800 -0.005 0.000 2.321 64 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.287 64 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.287 64 G C 0.347 175.244 174.900 -0.004 0.000 1.018 64 G CA 0.858 45.956 45.100 -0.003 0.000 0.855 64 G HN 0.592 nan 8.290 nan 0.000 0.507 65 E N -0.846 119.352 120.200 -0.005 0.000 2.474 65 E HA 0.311 4.661 4.350 -0.000 0.000 0.195 65 E C 1.284 177.882 176.600 -0.003 0.000 1.039 65 E CA 0.319 56.716 56.400 -0.004 0.000 0.881 65 E CB -0.018 29.678 29.700 -0.006 0.000 0.970 65 E HN 0.819 nan 8.360 nan 0.000 0.486 66 M N -0.550 119.049 119.600 -0.002 0.000 2.484 66 M HA 0.420 4.900 4.480 -0.000 0.000 0.289 66 M C -0.158 176.142 176.300 -0.000 0.000 1.206 66 M CA -1.089 54.210 55.300 -0.001 0.000 0.892 66 M CB 1.839 34.438 32.600 -0.001 0.000 1.712 66 M HN -0.197 nan 8.290 nan 0.000 0.462 67 S N 0.960 116.660 115.700 0.000 0.000 2.580 67 S HA 0.112 4.581 4.470 -0.000 0.000 0.266 67 S C 0.553 175.153 174.600 0.001 0.000 1.354 67 S CA -0.202 57.999 58.200 0.001 0.000 1.008 67 S CB 0.756 63.956 63.200 0.001 0.000 0.898 67 S HN 0.910 nan 8.310 nan 0.000 0.555 68 Q N -0.026 119.776 119.800 0.002 0.000 2.230 68 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 68 Q C 2.215 178.217 176.000 0.003 0.000 0.963 68 Q CA 0.899 56.703 55.803 0.003 0.000 0.866 68 Q CB -0.120 28.619 28.738 0.003 0.000 0.931 68 Q HN 0.593 nan 8.270 nan 0.000 0.452 69 R N 0.863 121.365 120.500 0.002 0.000 2.092 69 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 69 R C 1.751 178.052 176.300 0.002 0.000 1.119 69 R CA 1.283 57.384 56.100 0.002 0.000 0.970 69 R CB 0.006 30.307 30.300 0.002 0.000 0.864 69 R HN 0.318 nan 8.270 nan 0.000 0.440 70 E N -0.056 120.145 120.200 0.002 0.000 2.047 70 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 70 E C 1.916 178.517 176.600 0.002 0.000 0.987 70 E CA 0.876 57.277 56.400 0.002 0.000 0.799 70 E CB -0.182 29.519 29.700 0.001 0.000 0.752 70 E HN 0.240 nan 8.360 nan 0.000 0.449 71 L N 1.606 122.830 121.223 0.003 0.000 2.043 71 L HA -0.253 4.086 4.340 -0.000 0.000 0.212 71 L C 2.681 179.554 176.870 0.004 0.000 1.075 71 L CA 1.567 56.409 54.840 0.003 0.000 0.752 71 L CB -0.306 41.755 42.059 0.004 0.000 0.891 71 L HN 0.122 nan 8.230 nan 0.000 0.432 72 K N -0.540 119.863 120.400 0.004 0.000 2.147 72 K HA -0.202 4.117 4.320 -0.000 0.000 0.205 72 K C 1.614 178.217 176.600 0.004 0.000 1.049 72 K CA 1.538 57.827 56.287 0.005 0.000 0.936 72 K CB -0.153 32.349 32.500 0.004 0.000 0.722 72 K HN 0.399 nan 8.250 nan 0.000 0.446 73 N N 1.129 119.831 118.700 0.004 0.000 2.207 73 N HA -0.115 4.625 4.740 -0.000 0.000 0.182 73 N C 1.663 177.176 175.510 0.004 0.000 1.020 73 N CA 0.836 53.889 53.050 0.003 0.000 0.858 73 N CB 0.017 38.506 38.487 0.003 0.000 0.991 73 N HN 0.370 nan 8.380 nan 0.000 0.427 74 E N 0.459 120.661 120.200 0.004 0.000 2.038 74 E HA -0.137 4.212 4.350 -0.000 0.000 0.195 74 E C 1.374 177.977 176.600 0.005 0.000 1.000 74 E CA 0.960 57.362 56.400 0.004 0.000 0.803 74 E CB 0.149 29.852 29.700 0.003 0.000 0.750 74 E HN 0.095 nan 8.360 nan 0.000 0.448 75 L N -0.645 120.581 121.223 0.006 0.000 2.418 75 L HA 0.109 4.449 4.340 -0.000 0.000 0.218 75 L C 1.537 178.411 176.870 0.007 0.000 1.125 75 L CA 1.236 56.080 54.840 0.007 0.000 0.835 75 L CB -0.363 41.701 42.059 0.008 0.000 0.953 75 L HN 0.316 nan 8.230 nan 0.000 0.454 76 G N -0.706 108.097 108.800 0.006 0.000 2.198 76 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.257 76 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.257 76 G C 0.426 175.330 174.900 0.006 0.000 1.042 76 G CA 0.296 45.399 45.100 0.006 0.000 0.791 76 G HN 0.667 nan 8.290 nan 0.000 0.502 77 A N -0.813 122.011 122.820 0.006 0.000 2.248 77 A HA 0.968 5.288 4.320 -0.000 0.000 0.316 77 A C 0.973 178.560 177.584 0.005 0.000 1.101 77 A CA 0.352 52.393 52.037 0.007 0.000 0.875 77 A CB 1.004 20.009 19.000 0.008 0.000 1.207 77 A HN 1.705 nan 8.150 nan 0.000 0.504 78 G N -1.196 107.607 108.800 0.005 0.000 2.477 78 G HA2 0.441 4.401 3.960 -0.000 0.000 0.304 78 G HA3 0.441 4.401 3.960 -0.000 0.000 0.304 78 G C 0.490 175.393 174.900 0.004 0.000 1.175 78 G CA -0.237 44.866 45.100 0.004 0.000 0.907 78 G HN 0.695 nan 8.290 nan 0.000 0.509 79 I N 1.137 121.709 120.570 0.004 0.000 2.546 79 I HA 0.018 4.188 4.170 -0.000 0.000 0.255 79 I C 2.710 178.829 176.117 0.004 0.000 1.163 79 I CA 1.541 62.844 61.300 0.004 0.000 1.457 79 I CB -0.009 37.992 38.000 0.003 0.000 1.092 79 I HN 0.485 nan 8.210 nan 0.000 0.434 80 A N -0.553 122.269 122.820 0.003 0.000 1.940 80 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 80 A C 2.313 179.899 177.584 0.004 0.000 1.176 80 A CA 2.475 54.514 52.037 0.003 0.000 0.631 80 A CB -1.361 17.641 19.000 0.003 0.000 0.814 80 A HN 0.456 nan 8.150 nan 0.000 0.446 81 T N -0.233 114.324 114.554 0.005 0.000 2.915 81 T HA -0.052 4.298 4.350 -0.000 0.000 0.269 81 T C 1.637 176.342 174.700 0.008 0.000 1.071 81 T CA 1.435 63.539 62.100 0.007 0.000 1.132 81 T CB -0.272 68.601 68.868 0.008 0.000 0.878 81 T HN 0.339 nan 8.240 nan 0.000 0.479 82 I N 1.272 121.846 120.570 0.007 0.000 2.406 82 I HA -0.071 4.098 4.170 -0.000 0.000 0.249 82 I C 2.617 178.739 176.117 0.008 0.000 1.122 82 I CA 1.164 62.469 61.300 0.008 0.000 1.431 82 I CB -0.609 37.395 38.000 0.007 0.000 1.087 82 I HN 0.157 nan 8.210 nan 0.000 0.424 83 T N 0.214 114.771 114.554 0.006 0.000 2.788 83 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 83 T C 2.095 176.799 174.700 0.006 0.000 1.044 83 T CA 1.210 63.313 62.100 0.005 0.000 1.139 83 T CB -0.201 68.669 68.868 0.003 0.000 0.867 83 T HN 0.260 nan 8.240 nan 0.000 0.454 84 R N 0.383 120.886 120.500 0.006 0.000 2.081 84 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 84 R C 2.885 179.191 176.300 0.010 0.000 1.131 84 R CA 1.330 57.433 56.100 0.006 0.000 0.960 84 R CB -0.687 29.616 30.300 0.005 0.000 0.856 84 R HN 0.450 nan 8.270 nan 0.000 0.436 85 G N -0.208 108.599 108.800 0.012 0.000 2.421 85 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 85 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 85 G C 1.414 176.324 174.900 0.016 0.000 1.171 85 G CA 0.841 45.951 45.100 0.017 0.000 0.775 85 G HN 0.312 nan 8.290 nan 0.000 0.543 86 S N 0.717 116.425 115.700 0.013 0.000 2.359 86 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 86 S C 2.358 176.964 174.600 0.011 0.000 1.035 86 S CA 1.763 59.970 58.200 0.011 0.000 1.018 86 S CB -0.352 62.853 63.200 0.008 0.000 0.876 86 S HN 0.385 nan 8.310 nan 0.000 0.448 87 N N 0.911 119.616 118.700 0.009 0.000 2.216 87 N HA 0.052 4.792 4.740 -0.000 0.000 0.183 87 N C 1.921 177.437 175.510 0.010 0.000 1.017 87 N CA 1.171 54.225 53.050 0.007 0.000 0.861 87 N CB -0.665 37.824 38.487 0.003 0.000 0.986 87 N HN 0.345 nan 8.380 nan 0.000 0.428 88 S N 0.976 116.684 115.700 0.013 0.000 2.368 88 S HA -0.035 4.435 4.470 -0.000 0.000 0.224 88 S C 1.843 176.458 174.600 0.024 0.000 1.029 88 S CA 0.390 58.601 58.200 0.017 0.000 0.988 88 S CB -0.173 63.039 63.200 0.020 0.000 0.838 88 S HN 0.136 nan 8.310 nan 0.000 0.462 89 L N 1.977 123.215 121.223 0.026 0.000 2.131 89 L HA 0.000 4.340 4.340 -0.000 0.000 0.210 89 L C 1.985 178.871 176.870 0.027 0.000 1.092 89 L CA 1.654 56.513 54.840 0.031 0.000 0.759 89 L CB -0.602 41.474 42.059 0.028 0.000 0.903 89 L HN 0.174 nan 8.230 nan 0.000 0.435 90 K N -1.046 119.366 120.400 0.020 0.000 2.103 90 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 90 K C 1.865 178.475 176.600 0.017 0.000 1.048 90 K CA 1.366 57.663 56.287 0.016 0.000 0.930 90 K CB -0.266 32.240 32.500 0.011 0.000 0.716 90 K HN 0.375 nan 8.250 nan 0.000 0.444 91 A N 1.107 123.937 122.820 0.017 0.000 2.169 91 A HA 0.242 4.562 4.320 -0.000 0.000 0.212 91 A C 0.938 178.537 177.584 0.024 0.000 1.153 91 A CA 0.238 52.285 52.037 0.017 0.000 0.756 91 A CB -0.120 18.888 19.000 0.012 0.000 0.813 91 A HN 0.275 nan 8.150 nan 0.000 0.471 92 A N 0.890 123.729 122.820 0.032 0.000 2.466 92 A HA 0.497 4.816 4.320 -0.000 0.000 0.238 92 A C -2.332 175.275 177.584 0.039 0.000 1.074 92 A CA -0.891 51.170 52.037 0.041 0.000 0.774 92 A CB -0.410 18.623 19.000 0.055 0.000 1.015 92 A HN 0.247 nan 8.150 nan 0.000 0.498 93 P HA 0.181 nan 4.420 nan 0.000 0.272 93 P C 1.080 178.405 177.300 0.042 0.000 1.223 93 P CA -0.496 62.623 63.100 0.033 0.000 0.784 93 P CB 0.614 32.330 31.700 0.026 0.000 0.923 94 V N 1.886 121.821 119.914 0.035 0.000 2.282 94 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 94 V C 1.945 178.073 176.094 0.057 0.000 1.057 94 V CA 2.082 64.407 62.300 0.041 0.000 1.032 94 V CB -1.083 30.759 31.823 0.031 0.000 0.645 94 V HN 0.594 nan 8.190 nan 0.000 0.447 95 E N -0.047 120.182 120.200 0.049 0.000 2.070 95 E HA -0.254 4.095 4.350 -0.000 0.000 0.197 95 E C 1.894 178.559 176.600 0.109 0.000 1.004 95 E CA 1.447 57.882 56.400 0.059 0.000 0.805 95 E CB -0.673 29.037 29.700 0.017 0.000 0.744 95 E HN 0.480 nan 8.360 nan 0.000 0.451 96 L N 0.824 122.103 121.223 0.093 0.000 1.994 96 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 96 L C 2.115 179.114 176.870 0.215 0.000 1.071 96 L CA 1.819 56.753 54.840 0.158 0.000 0.745 96 L CB -0.258 41.863 42.059 0.103 0.000 0.892 96 L HN -0.029 nan 8.230 nan 0.000 0.431 97 R N -0.437 120.142 120.500 0.133 0.000 2.103 97 R HA -0.238 4.102 4.340 -0.000 0.000 0.242 97 R C 2.194 178.557 176.300 0.105 0.000 1.142 97 R CA 2.043 58.206 56.100 0.106 0.000 0.960 97 R CB -0.549 29.791 30.300 0.067 0.000 0.858 97 R HN 0.727 nan 8.270 nan 0.000 0.439 98 Q N -0.798 119.069 119.800 0.113 0.000 2.297 98 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 98 Q C 1.840 177.920 176.000 0.133 0.000 0.962 98 Q CA 1.113 56.973 55.803 0.096 0.000 0.879 98 Q CB -0.407 28.378 28.738 0.079 0.000 0.947 98 Q HN 0.483 nan 8.270 nan 0.000 0.462 99 W N 1.568 122.868 121.300 -0.000 0.000 2.453 99 W HA 0.078 4.738 4.660 -0.000 0.000 0.289 99 W C 1.419 177.936 176.519 -0.003 0.000 1.215 99 W CA 0.757 58.100 57.345 -0.004 0.000 1.297 99 W CB 0.000 29.457 29.460 -0.006 0.000 1.113 99 W HN 0.042 nan 8.180 nan 0.000 0.551 100 L N 0.683 121.927 121.223 0.035 0.000 2.046 100 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 100 L C 2.226 178.972 176.870 -0.208 0.000 1.077 100 L CA 1.752 56.488 54.840 -0.173 0.000 0.747 100 L CB -0.860 41.224 42.059 0.041 0.000 0.896 100 L HN -0.002 nan 8.230 nan 0.000 0.432 101 E N -0.362 119.776 120.200 -0.103 0.000 2.472 101 E HA -0.178 4.172 4.350 -0.000 0.000 0.200 101 E C 1.700 178.221 176.600 -0.132 0.000 1.046 101 E CA 0.627 56.972 56.400 -0.091 0.000 0.871 101 E CB 0.146 29.823 29.700 -0.038 0.000 0.806 101 E HN 0.590 nan 8.360 nan 0.000 0.533 102 E N -0.147 119.927 120.200 -0.211 0.000 2.094 102 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 102 E C 2.400 178.825 176.600 -0.292 0.000 0.950 102 E CA 0.855 57.127 56.400 -0.213 0.000 0.842 102 E CB 0.025 29.605 29.700 -0.201 0.000 0.816 102 E HN 0.162 nan 8.360 nan 0.000 0.465 103 V N 0.325 119.930 119.914 -0.515 0.000 2.295 103 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 103 V C 2.065 177.970 176.094 -0.314 0.000 1.049 103 V CA 1.536 63.549 62.300 -0.479 0.000 1.024 103 V CB -0.706 30.641 31.823 -0.794 0.000 0.648 103 V HN 0.181 nan 8.190 nan 0.000 0.447 104 L N -0.693 120.345 121.223 -0.308 0.000 2.552 104 L HA 0.177 4.517 4.340 -0.000 0.000 0.227 104 L C 1.455 178.253 176.870 -0.121 0.000 1.146 104 L CA 0.540 55.273 54.840 -0.178 0.000 0.858 104 L CB -0.128 41.845 42.059 -0.142 0.000 0.969 104 L HN 0.381 nan 8.230 nan 0.000 0.451 105 L N -1.348 119.800 121.223 -0.126 0.000 2.845 105 L HA 0.673 5.013 4.340 -0.000 0.000 0.223 105 L C 0.019 176.845 176.870 -0.073 0.000 1.981 105 L CA -0.443 54.346 54.840 -0.084 0.000 2.671 105 L CB 0.147 42.163 42.059 -0.071 0.000 2.610 105 L HN -0.250 nan 8.230 nan 0.000 0.629 106 K N 0.000 120.364 120.400 -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