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 3fik_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 E N 1.905 122.103 120.200 -0.003 0.000 2.092 2 E HA 0.773 5.123 4.350 0.000 0.000 0.271 2 E C -1.313 175.280 176.600 -0.012 0.000 0.919 2 E CA 0.209 56.608 56.400 -0.003 0.000 0.760 2 E CB 1.294 30.993 29.700 -0.002 0.000 1.106 2 E HN 0.658 nan 8.360 nan 0.000 0.408 3 T N 4.754 119.300 114.554 -0.013 0.000 2.889 3 T HA 0.664 5.014 4.350 0.000 0.000 0.315 3 T C -1.514 173.172 174.700 -0.025 0.000 1.291 3 T CA -0.708 61.377 62.100 -0.026 0.000 1.028 3 T CB 0.477 69.330 68.868 -0.025 0.000 1.235 3 T HN 0.434 nan 8.240 nan 0.000 0.491 4 I N 0.669 121.213 120.570 -0.043 0.000 3.191 4 I HA 0.940 5.110 4.170 0.000 0.000 0.313 4 I C -0.703 175.370 176.117 -0.075 0.000 1.193 4 I CA -1.466 59.806 61.300 -0.048 0.000 0.968 4 I CB 0.995 38.970 38.000 -0.042 0.000 1.262 4 I HN 0.802 nan 8.210 nan 0.000 0.456 5 A N 2.870 125.641 122.820 -0.083 0.000 2.282 5 A HA 0.857 5.177 4.320 0.000 0.000 0.319 5 A C -0.295 177.227 177.584 -0.104 0.000 1.121 5 A CA -0.530 51.455 52.037 -0.087 0.000 0.836 5 A CB 0.805 19.762 19.000 -0.070 0.000 1.146 5 A HN 0.684 nan 8.150 nan 0.000 0.494 6 K N 0.080 120.426 120.400 -0.090 0.000 2.477 6 K HA 0.405 4.725 4.320 0.000 0.000 0.255 6 K C -1.776 174.815 176.600 -0.016 0.000 0.952 6 K CA -0.523 55.714 56.287 -0.084 0.000 0.826 6 K CB 1.827 34.226 32.500 -0.168 0.000 1.331 6 K HN 0.861 nan 8.250 nan 0.000 0.437 7 H N 0.927 119.998 119.070 0.001 0.000 2.792 7 H HA 0.272 4.828 4.556 -0.000 0.000 0.298 7 H C -0.757 174.610 175.328 0.064 0.000 1.042 7 H CA -0.462 55.591 56.048 0.009 0.000 1.300 7 H CB 0.744 30.508 29.762 0.003 0.000 1.431 7 H HN 0.299 nan 8.280 nan 0.000 0.496 8 R N 3.780 124.127 120.500 -0.255 0.000 2.216 8 R HA 0.165 4.505 4.340 0.000 0.000 0.332 8 R C -0.703 175.548 176.300 -0.082 0.000 1.056 8 R CA -0.233 55.828 56.100 -0.065 0.000 0.901 8 R CB -0.082 30.040 30.300 -0.297 0.000 1.039 8 R HN 0.844 nan 8.270 nan 0.000 0.456 9 H N 0.372 119.516 119.070 0.125 0.000 3.101 9 H HA -0.166 4.390 4.556 0.000 0.000 0.350 9 H C -1.304 174.073 175.328 0.082 0.000 1.157 9 H CA 0.478 56.546 56.048 0.034 0.000 1.141 9 H CB -1.625 28.152 29.762 0.025 0.000 1.595 9 H HN 0.713 nan 8.280 nan 0.000 0.406 10 A N 4.122 127.060 122.820 0.197 0.000 2.256 10 A HA 0.565 4.885 4.320 0.000 0.000 0.317 10 A C 0.804 178.429 177.584 0.068 0.000 1.318 10 A CA -0.951 51.179 52.037 0.154 0.000 0.894 10 A CB 0.850 19.931 19.000 0.135 0.000 1.165 10 A HN 0.373 nan 8.150 nan 0.000 0.525 11 R N 1.932 122.463 120.500 0.052 0.000 2.973 11 R HA 0.196 4.536 4.340 0.000 0.000 0.277 11 R C 0.676 176.977 176.300 0.001 0.000 1.000 11 R CA 0.827 56.936 56.100 0.016 0.000 1.175 11 R CB -0.772 29.536 30.300 0.013 0.000 1.113 11 R HN 1.039 nan 8.270 nan 0.000 0.495 12 S N -0.915 114.779 115.700 -0.010 0.000 3.569 12 S HA -0.192 4.278 4.470 0.000 0.000 0.635 12 S C -0.028 174.563 174.600 -0.015 0.000 2.396 12 S CA 0.678 58.871 58.200 -0.012 0.000 2.612 12 S CB -0.900 62.296 63.200 -0.007 0.000 0.331 12 S HN 0.747 nan 8.310 nan 0.000 1.764 13 S N 0.471 116.165 115.700 -0.010 0.000 2.645 13 S HA 0.599 5.069 4.470 0.000 0.000 0.266 13 S C 1.145 175.744 174.600 -0.002 0.000 1.258 13 S CA -0.018 58.178 58.200 -0.008 0.000 0.990 13 S CB 1.363 64.561 63.200 -0.003 0.000 0.967 13 S HN 1.173 nan 8.310 nan 0.000 0.556 14 A N 0.249 123.071 122.820 0.004 0.000 2.431 14 A HA 0.110 4.430 4.320 0.000 0.000 0.239 14 A C 1.740 179.338 177.584 0.023 0.000 1.230 14 A CA -0.045 52.001 52.037 0.016 0.000 0.928 14 A CB -0.241 18.772 19.000 0.022 0.000 1.006 14 A HN 0.846 nan 8.150 nan 0.000 0.520 15 Q N 0.896 120.705 119.800 0.016 0.000 2.230 15 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 15 Q C 1.201 177.211 176.000 0.017 0.000 0.963 15 Q CA 1.529 57.343 55.803 0.018 0.000 0.866 15 Q CB -0.434 28.311 28.738 0.011 0.000 0.931 15 Q HN 0.645 nan 8.270 nan 0.000 0.452 16 K N -0.155 120.254 120.400 0.014 0.000 2.387 16 K HA 0.248 4.568 4.320 0.000 0.000 0.203 16 K C 0.906 177.514 176.600 0.014 0.000 1.030 16 K CA 0.098 56.393 56.287 0.012 0.000 1.099 16 K CB 1.078 33.583 32.500 0.008 0.000 0.863 16 K HN -0.009 nan 8.250 nan 0.000 0.529 17 V N 1.703 121.628 119.914 0.018 0.000 3.635 17 V HA 0.024 4.144 4.120 0.000 0.000 0.266 17 V C 2.056 178.168 176.094 0.031 0.000 1.316 17 V CA 0.322 62.633 62.300 0.019 0.000 1.060 17 V CB 0.042 31.875 31.823 0.016 0.000 0.820 17 V HN 0.370 nan 8.190 nan 0.000 0.447 18 R N 0.844 121.368 120.500 0.039 0.000 2.275 18 R HA 0.134 4.474 4.340 0.000 0.000 0.199 18 R C 1.676 178.002 176.300 0.043 0.000 0.989 18 R CA 0.806 56.939 56.100 0.054 0.000 1.016 18 R CB -0.335 30.002 30.300 0.062 0.000 0.918 18 R HN 0.406 nan 8.270 nan 0.000 0.473 19 L N 0.525 121.767 121.223 0.031 0.000 2.095 19 L HA 0.002 4.342 4.340 0.000 0.000 0.204 19 L C 2.248 179.133 176.870 0.026 0.000 1.080 19 L CA 0.459 55.314 54.840 0.025 0.000 0.759 19 L CB -0.254 41.817 42.059 0.020 0.000 0.914 19 L HN -0.036 nan 8.230 nan 0.000 0.439 20 V N 0.274 120.203 119.914 0.025 0.000 2.548 20 V HA -0.157 3.963 4.120 0.000 0.000 0.249 20 V C 2.779 178.890 176.094 0.029 0.000 1.055 20 V CA 1.447 63.761 62.300 0.022 0.000 1.065 20 V CB -0.691 31.141 31.823 0.015 0.000 0.681 20 V HN 0.413 nan 8.190 nan 0.000 0.462 21 A N 1.560 124.404 122.820 0.039 0.000 1.865 21 A HA -0.297 4.023 4.320 0.000 0.000 0.217 21 A C 2.098 179.715 177.584 0.054 0.000 1.191 21 A CA 2.044 54.113 52.037 0.053 0.000 0.623 21 A CB -0.824 18.225 19.000 0.083 0.000 0.826 21 A HN 0.744 nan 8.150 nan 0.000 0.444 22 D N 0.445 120.875 120.400 0.050 0.000 2.221 22 D HA -0.191 4.449 4.640 0.000 0.000 0.204 22 D C 1.863 178.183 176.300 0.034 0.000 0.982 22 D CA 1.505 55.530 54.000 0.042 0.000 0.857 22 D CB -0.526 40.293 40.800 0.032 0.000 0.934 22 D HN 0.537 nan 8.370 nan 0.000 0.475 23 L N 0.383 121.624 121.223 0.031 0.000 2.046 23 L HA -0.142 4.198 4.340 0.000 0.000 0.208 23 L C 2.852 179.739 176.870 0.028 0.000 1.077 23 L CA 0.991 55.847 54.840 0.027 0.000 0.747 23 L CB -0.482 41.593 42.059 0.026 0.000 0.896 23 L HN -0.013 nan 8.230 nan 0.000 0.432 24 I N -0.118 120.470 120.570 0.031 0.000 2.252 24 I HA -0.161 4.009 4.170 0.000 0.000 0.245 24 I C 1.216 177.352 176.117 0.031 0.000 1.102 24 I CA 0.602 61.919 61.300 0.029 0.000 1.385 24 I CB -0.256 37.761 38.000 0.028 0.000 1.064 24 I HN 0.291 nan 8.210 nan 0.000 0.414 25 R N 1.278 121.802 120.500 0.039 0.000 2.265 25 R HA 0.495 4.835 4.340 0.000 0.000 0.314 25 R C 0.729 177.048 176.300 0.033 0.000 1.053 25 R CA 0.346 56.472 56.100 0.042 0.000 0.931 25 R CB 0.677 31.013 30.300 0.059 0.000 1.024 25 R HN 0.295 nan 8.270 nan 0.000 0.457 26 G N 2.211 111.028 108.800 0.028 0.000 2.254 26 G HA2 -0.318 3.642 3.960 0.000 0.000 0.225 26 G HA3 -0.318 3.642 3.960 0.000 0.000 0.225 26 G C 0.621 175.533 174.900 0.020 0.000 1.003 26 G CA 0.303 45.416 45.100 0.022 0.000 0.622 26 G HN 0.585 nan 8.290 nan 0.000 0.507 27 K N 0.534 120.947 120.400 0.022 0.000 2.514 27 K HA 0.380 4.700 4.320 0.000 0.000 0.207 27 K C 1.244 177.857 176.600 0.020 0.000 1.035 27 K CA 0.245 56.544 56.287 0.020 0.000 1.113 27 K CB 0.038 32.551 32.500 0.021 0.000 0.846 27 K HN 0.202 nan 8.250 nan 0.000 0.491 28 K N -1.382 119.030 120.400 0.021 0.000 1.931 28 K HA -0.280 4.040 4.320 0.000 0.000 0.126 28 K C 0.765 177.376 176.600 0.019 0.000 1.372 28 K CA 1.680 57.979 56.287 0.020 0.000 0.483 28 K CB -1.454 31.056 32.500 0.017 0.000 0.562 28 K HN 0.026 nan 8.250 nan 0.000 0.923 29 V N -1.271 118.653 119.914 0.016 0.000 3.473 29 V HA 0.103 4.223 4.120 0.000 0.000 0.253 29 V C 1.247 177.349 176.094 0.014 0.000 1.340 29 V CA 1.404 63.712 62.300 0.014 0.000 1.103 29 V CB 0.863 32.694 31.823 0.013 0.000 0.881 29 V HN 0.582 nan 8.190 nan 0.000 0.451 30 S N 0.085 115.794 115.700 0.015 0.000 2.503 30 S HA 0.039 4.509 4.470 0.000 0.000 0.217 30 S C 1.459 176.070 174.600 0.018 0.000 0.999 30 S CA 0.371 58.579 58.200 0.015 0.000 0.914 30 S CB 0.279 63.487 63.200 0.014 0.000 0.782 30 S HN 0.619 nan 8.310 nan 0.000 0.520 31 Q N 0.665 120.476 119.800 0.019 0.000 2.356 31 Q HA 0.438 4.778 4.340 0.000 0.000 0.205 31 Q C 1.261 177.277 176.000 0.026 0.000 0.901 31 Q CA 0.553 56.369 55.803 0.022 0.000 0.938 31 Q CB 0.159 28.909 28.738 0.020 0.000 1.081 31 Q HN 0.448 nan 8.270 nan 0.000 0.517 32 A N 0.127 122.961 122.820 0.022 0.000 2.571 32 A HA 0.232 4.552 4.320 0.000 0.000 0.274 32 A C 0.577 178.170 177.584 0.016 0.000 1.196 32 A CA -0.242 51.809 52.037 0.022 0.000 0.957 32 A CB 0.050 19.062 19.000 0.020 0.000 1.150 32 A HN 0.288 nan 8.150 nan 0.000 0.539 33 L N -2.243 118.988 121.223 0.013 0.000 2.653 33 L HA 0.421 4.761 4.340 0.000 0.000 0.232 33 L C 0.222 177.089 176.870 -0.005 0.000 1.169 33 L CA 0.965 55.805 54.840 0.000 0.000 0.951 33 L CB -0.785 41.274 42.059 -0.001 0.000 1.181 33 L HN 0.261 nan 8.230 nan 0.000 0.460 34 D N -1.778 118.630 120.400 0.014 0.000 2.249 34 D HA -0.010 4.630 4.640 0.000 0.000 0.371 34 D C 1.651 178.003 176.300 0.086 0.000 1.055 34 D CA 0.322 54.341 54.000 0.030 0.000 0.897 34 D CB -0.716 40.131 40.800 0.078 0.000 1.466 34 D HN 0.228 nan 8.370 nan 0.000 0.516 35 I N -0.038 120.581 120.570 0.081 0.000 2.163 35 I HA -0.218 3.952 4.170 0.000 0.000 0.243 35 I C 1.982 178.146 176.117 0.078 0.000 1.085 35 I CA 1.119 62.481 61.300 0.103 0.000 1.347 35 I CB -0.690 37.348 38.000 0.063 0.000 1.044 35 I HN -0.054 nan 8.210 nan 0.000 0.408 36 L N 1.525 122.754 121.223 0.010 0.000 2.043 36 L HA -0.180 4.160 4.340 0.000 0.000 0.212 36 L C 2.794 179.614 176.870 -0.084 0.000 1.075 36 L CA 2.225 57.048 54.840 -0.028 0.000 0.752 36 L CB -1.152 40.884 42.059 -0.038 0.000 0.891 36 L HN 0.552 nan 8.230 nan 0.000 0.432 37 T N -4.395 110.045 114.554 -0.189 0.000 3.194 37 T HA -0.057 4.293 4.350 0.000 0.000 0.251 37 T C 0.695 175.002 174.700 -0.654 0.000 1.132 37 T CA 0.478 62.341 62.100 -0.394 0.000 1.028 37 T CB -0.235 68.349 68.868 -0.474 0.000 0.976 37 T HN 0.408 nan 8.240 nan 0.000 0.535 38 Y N -0.904 119.394 120.300 -0.003 0.000 2.825 38 Y HA 0.298 4.848 4.550 -0.000 0.000 0.259 38 Y C 2.170 178.070 175.900 -0.001 0.000 1.113 38 Y CA -0.714 57.385 58.100 -0.002 0.000 1.241 38 Y CB 0.476 38.935 38.460 -0.001 0.000 1.331 38 Y HN 0.112 nan 8.280 nan 0.000 0.570 39 T N -0.236 114.374 114.554 0.093 0.000 2.732 39 T HA -0.119 4.231 4.350 0.000 0.000 0.261 39 T C 0.469 175.194 174.700 0.042 0.000 1.040 39 T CA 1.403 63.537 62.100 0.057 0.000 1.145 39 T CB -0.336 68.549 68.868 0.030 0.000 0.866 39 T HN 0.323 nan 8.240 nan 0.000 0.427 40 N N 1.799 120.508 118.700 0.016 0.000 2.699 40 N HA -0.117 4.623 4.740 0.000 0.000 0.257 40 N C -0.776 174.737 175.510 0.005 0.000 1.077 40 N CA 0.738 53.792 53.050 0.007 0.000 0.702 40 N CB -1.039 37.463 38.487 0.025 0.000 0.886 40 N HN 0.551 nan 8.380 nan 0.000 0.549 41 K N -0.342 120.057 120.400 -0.003 0.000 2.482 41 K HA 0.339 4.659 4.320 0.000 0.000 0.257 41 K C 1.045 177.638 176.600 -0.011 0.000 0.969 41 K CA -0.958 55.327 56.287 -0.003 0.000 0.842 41 K CB 1.778 34.279 32.500 0.001 0.000 1.359 41 K HN -0.102 nan 8.250 nan 0.000 0.441 42 K N 1.398 121.792 120.400 -0.010 0.000 2.097 42 K HA -0.109 4.211 4.320 0.000 0.000 0.206 42 K C 1.677 178.266 176.600 -0.019 0.000 1.049 42 K CA 2.089 58.367 56.287 -0.015 0.000 0.933 42 K CB -0.303 32.190 32.500 -0.011 0.000 0.717 42 K HN 0.675 nan 8.250 nan 0.000 0.442 43 A N 0.502 123.315 122.820 -0.013 0.000 1.898 43 A HA -0.009 4.311 4.320 0.000 0.000 0.216 43 A C 2.366 179.939 177.584 -0.019 0.000 1.181 43 A CA 1.863 53.893 52.037 -0.013 0.000 0.620 43 A CB -1.110 17.888 19.000 -0.003 0.000 0.819 43 A HN 0.426 nan 8.150 nan 0.000 0.442 44 A N 0.152 122.962 122.820 -0.017 0.000 1.841 44 A HA -0.108 4.212 4.320 0.000 0.000 0.216 44 A C 2.135 179.696 177.584 -0.038 0.000 1.199 44 A CA 2.442 54.466 52.037 -0.022 0.000 0.621 44 A CB -1.527 17.462 19.000 -0.019 0.000 0.835 44 A HN 1.243 nan 8.150 nan 0.000 0.445 45 V N -2.178 117.709 119.914 -0.045 0.000 3.440 45 V HA 0.034 4.154 4.120 0.000 0.000 0.274 45 V C 1.525 177.579 176.094 -0.067 0.000 1.207 45 V CA 1.585 63.851 62.300 -0.057 0.000 1.183 45 V CB -0.918 30.873 31.823 -0.054 0.000 0.837 45 V HN 0.450 nan 8.190 nan 0.000 0.532 46 L N -0.116 121.064 121.223 -0.071 0.000 2.467 46 L HA 0.179 4.519 4.340 0.000 0.000 0.213 46 L C 2.294 179.099 176.870 -0.107 0.000 1.053 46 L CA 1.065 55.843 54.840 -0.102 0.000 0.847 46 L CB 0.484 42.490 42.059 -0.088 0.000 1.075 46 L HN 0.380 nan 8.230 nan 0.000 0.479 47 V N -3.409 116.465 119.914 -0.067 0.000 3.506 47 V HA 0.031 4.151 4.120 0.000 0.000 0.263 47 V C 2.217 178.285 176.094 -0.044 0.000 1.203 47 V CA 0.686 62.956 62.300 -0.050 0.000 1.133 47 V CB -0.052 31.755 31.823 -0.027 0.000 0.802 47 V HN 0.199 nan 8.190 nan 0.000 0.459 48 K N 3.076 123.447 120.400 -0.049 0.000 2.057 48 K HA -0.101 4.219 4.320 0.000 0.000 0.206 48 K C 1.991 178.562 176.600 -0.048 0.000 1.050 48 K CA 2.251 58.510 56.287 -0.047 0.000 0.935 48 K CB -0.287 32.178 32.500 -0.057 0.000 0.715 48 K HN 0.756 nan 8.250 nan 0.000 0.439 49 K N -0.199 120.163 120.400 -0.064 0.000 2.372 49 K HA 0.092 4.412 4.320 0.000 0.000 0.200 49 K C 0.880 177.446 176.600 -0.057 0.000 1.022 49 K CA 0.527 56.778 56.287 -0.060 0.000 1.125 49 K CB 0.712 33.167 32.500 -0.075 0.000 0.855 49 K HN 0.056 nan 8.250 nan 0.000 0.524 50 V N -2.163 117.717 119.914 -0.057 0.000 3.647 50 V HA 0.203 4.323 4.120 0.000 0.000 0.279 50 V C 0.855 176.944 176.094 -0.008 0.000 1.314 50 V CA -0.112 62.175 62.300 -0.022 0.000 1.125 50 V CB -0.007 31.806 31.823 -0.016 0.000 0.907 50 V HN 0.213 nan 8.190 nan 0.000 0.434 51 L N 0.668 121.882 121.223 -0.015 0.000 3.141 51 L HA 0.511 4.851 4.340 0.000 0.000 0.267 51 L C 1.270 178.135 176.870 -0.008 0.000 1.281 51 L CA 0.742 55.577 54.840 -0.008 0.000 1.037 51 L CB 0.121 42.175 42.059 -0.009 0.000 1.407 51 L HN 0.459 nan 8.230 nan 0.000 0.566 52 E N -2.679 117.516 120.200 -0.008 0.000 2.467 52 E HA 0.086 4.436 4.350 0.000 0.000 0.213 52 E C 1.278 177.881 176.600 0.005 0.000 0.823 52 E CA 0.482 56.879 56.400 -0.006 0.000 1.233 52 E CB 0.606 30.298 29.700 -0.014 0.000 1.233 52 E HN 0.342 nan 8.360 nan 0.000 0.585 53 S N 0.286 115.992 115.700 0.011 0.000 2.427 53 S HA 0.149 4.619 4.470 0.000 0.000 0.224 53 S C 1.895 176.508 174.600 0.022 0.000 1.047 53 S CA 0.627 58.840 58.200 0.022 0.000 0.953 53 S CB 0.383 63.604 63.200 0.035 0.000 0.824 53 S HN 0.362 nan 8.310 nan 0.000 0.502 54 A N 2.039 124.869 122.820 0.016 0.000 1.930 54 A HA -0.012 4.308 4.320 0.000 0.000 0.217 54 A C 1.909 179.502 177.584 0.015 0.000 1.175 54 A CA 1.018 53.062 52.037 0.012 0.000 0.627 54 A CB -0.572 18.431 19.000 0.006 0.000 0.815 54 A HN 0.363 nan 8.150 nan 0.000 0.443 55 I N 0.235 120.813 120.570 0.015 0.000 2.142 55 I HA -0.210 3.960 4.170 0.000 0.000 0.240 55 I C 2.787 178.920 176.117 0.027 0.000 1.078 55 I CA 1.498 62.808 61.300 0.017 0.000 1.343 55 I CB -1.702 36.304 38.000 0.012 0.000 1.046 55 I HN 0.330 nan 8.210 nan 0.000 0.405 56 A N 0.094 122.932 122.820 0.031 0.000 2.216 56 A HA -0.165 4.155 4.320 0.000 0.000 0.214 56 A C 2.012 179.647 177.584 0.086 0.000 1.160 56 A CA 1.546 53.612 52.037 0.048 0.000 0.725 56 A CB -0.921 18.100 19.000 0.034 0.000 0.784 56 A HN 0.516 nan 8.150 nan 0.000 0.472 57 N N -0.839 117.897 118.700 0.060 0.000 2.415 57 N HA 0.183 4.923 4.740 0.000 0.000 0.174 57 N C 1.061 176.587 175.510 0.026 0.000 1.048 57 N CA 0.920 53.998 53.050 0.047 0.000 0.895 57 N CB 0.056 38.556 38.487 0.023 0.000 1.036 57 N HN 0.227 nan 8.380 nan 0.000 0.449 58 A N -0.677 122.160 122.820 0.028 0.000 2.500 58 A HA 0.337 4.657 4.320 0.000 0.000 0.267 58 A C 0.894 178.494 177.584 0.026 0.000 1.290 58 A CA -0.106 51.941 52.037 0.017 0.000 0.928 58 A CB 0.178 19.185 19.000 0.012 0.000 1.066 58 A HN 0.097 nan 8.150 nan 0.000 0.516 59 E N -0.280 119.950 120.200 0.050 0.000 2.541 59 E HA 0.118 4.468 4.350 0.000 0.000 0.219 59 E C -0.439 176.227 176.600 0.110 0.000 0.922 59 E CA 0.251 56.689 56.400 0.063 0.000 1.095 59 E CB 0.495 30.227 29.700 0.054 0.000 1.112 59 E HN 0.720 nan 8.360 nan 0.000 0.516 60 H N -0.290 118.780 119.070 -0.001 0.000 3.153 60 H HA 0.134 4.690 4.556 -0.000 0.000 0.323 60 H C -0.366 174.961 175.328 -0.002 0.000 1.096 60 H CA 0.704 56.751 56.048 -0.001 0.000 1.385 60 H CB 0.334 30.096 29.762 -0.001 0.000 2.027 60 H HN 0.012 nan 8.280 nan 0.000 0.499 61 N N 2.364 120.744 118.700 -0.533 0.000 2.077 61 N HA -0.159 4.581 4.740 0.000 0.000 0.205 61 N C -1.023 174.392 175.510 -0.157 0.000 1.390 61 N CA 1.697 54.537 53.050 -0.349 0.000 3.469 61 N CB -0.861 37.492 38.487 -0.223 0.000 0.768 61 N HN 0.682 nan 8.380 nan 0.000 0.384 62 D N -0.474 119.871 120.400 -0.093 0.000 2.570 62 D HA 0.493 5.133 4.640 0.000 0.000 0.244 62 D C 0.854 177.139 176.300 -0.025 0.000 1.178 62 D CA 0.116 54.087 54.000 -0.048 0.000 0.881 62 D CB 1.887 42.669 40.800 -0.030 0.000 1.453 62 D HN 0.397 nan 8.370 nan 0.000 0.447 63 G N 0.415 109.207 108.800 -0.013 0.000 2.566 63 G HA2 0.252 4.212 3.960 0.000 0.000 0.308 63 G HA3 0.252 4.212 3.960 0.000 0.000 0.308 63 G C -0.282 174.623 174.900 0.008 0.000 1.317 63 G CA 0.591 45.690 45.100 -0.001 0.000 0.930 63 G HN 1.400 nan 8.290 nan 0.000 0.547 64 A N -1.813 121.015 122.820 0.014 0.000 2.567 64 A HA 0.606 4.926 4.320 0.000 0.000 0.301 64 A C -0.291 177.302 177.584 0.016 0.000 0.940 64 A CA 0.966 53.015 52.037 0.019 0.000 0.637 64 A CB 0.106 19.116 19.000 0.017 0.000 1.332 64 A HN 2.888 nan 8.150 nan 0.000 0.427 65 D N -0.777 119.632 120.400 0.016 0.000 9.066 65 D HA -0.148 4.492 4.640 0.000 0.000 0.283 65 D C 0.855 177.164 176.300 0.013 0.000 2.521 65 D CA 1.289 55.298 54.000 0.014 0.000 2.314 65 D CB -0.454 40.352 40.800 0.011 0.000 0.974 65 D HN 1.729 nan 8.370 nan 0.000 0.694 66 I N -0.343 120.235 120.570 0.013 0.000 2.614 66 I HA -0.066 4.104 4.170 0.000 0.000 0.258 66 I C 1.080 177.204 176.117 0.012 0.000 1.189 66 I CA 0.831 62.139 61.300 0.013 0.000 1.462 66 I CB -0.086 37.921 38.000 0.011 0.000 1.092 66 I HN 0.177 nan 8.210 nan 0.000 0.442 67 D N 1.008 121.414 120.400 0.011 0.000 2.339 67 D HA -0.015 4.625 4.640 0.000 0.000 0.217 67 D C 0.549 176.856 176.300 0.011 0.000 1.050 67 D CA 0.592 54.599 54.000 0.011 0.000 0.856 67 D CB 0.185 40.991 40.800 0.010 0.000 0.922 67 D HN 0.473 nan 8.370 nan 0.000 0.518 68 D N -0.201 120.206 120.400 0.011 0.000 2.431 68 D HA 0.196 4.836 4.640 0.000 0.000 0.213 68 D C 0.024 176.330 176.300 0.011 0.000 1.130 68 D CA 0.009 54.015 54.000 0.010 0.000 0.834 68 D CB 0.973 41.779 40.800 0.010 0.000 0.985 68 D HN 0.083 nan 8.370 nan 0.000 0.504 69 L N 0.848 122.079 121.223 0.012 0.000 2.341 69 L HA 0.468 4.808 4.340 0.000 0.000 0.278 69 L C -0.166 176.713 176.870 0.015 0.000 1.005 69 L CA -0.757 54.091 54.840 0.013 0.000 0.818 69 L CB 2.248 44.315 42.059 0.014 0.000 1.259 69 L HN -0.259 nan 8.230 nan 0.000 0.418 70 K N 2.152 122.562 120.400 0.017 0.000 2.318 70 K HA 0.444 4.764 4.320 0.000 0.000 0.249 70 K C -1.122 175.491 176.600 0.022 0.000 0.942 70 K CA -0.646 55.653 56.287 0.019 0.000 0.808 70 K CB 2.686 35.198 32.500 0.020 0.000 1.189 70 K HN 0.313 nan 8.250 nan 0.000 0.428 71 V N 5.998 125.927 119.914 0.025 0.000 2.223 71 V HA 0.018 4.138 4.120 0.000 0.000 0.249 71 V C 1.103 177.223 176.094 0.043 0.000 1.233 71 V CA 0.471 62.789 62.300 0.031 0.000 1.131 71 V CB -0.542 31.297 31.823 0.026 0.000 1.298 71 V HN 1.077 nan 8.190 nan 0.000 0.498 72 T N 3.524 118.105 114.554 0.045 0.000 2.544 72 T HA -0.190 4.160 4.350 0.000 0.000 0.264 72 T C 0.813 175.561 174.700 0.080 0.000 1.096 72 T CA 1.206 63.338 62.100 0.054 0.000 1.181 72 T CB -0.192 68.706 68.868 0.050 0.000 0.864 72 T HN 0.604 nan 8.240 nan 0.000 0.415 73 K N 0.935 121.409 120.400 0.123 0.000 2.244 73 K HA 0.726 5.046 4.320 0.000 0.000 0.260 73 K C -1.091 175.642 176.600 0.223 0.000 0.951 73 K CA -0.663 55.753 56.287 0.215 0.000 0.826 73 K CB 2.457 35.178 32.500 0.368 0.000 1.108 73 K HN 0.426 nan 8.250 nan 0.000 0.433 74 I N 4.009 124.732 120.570 0.255 0.000 2.607 74 I HA 0.478 4.648 4.170 0.000 0.000 0.290 74 I C -1.439 174.843 176.117 0.275 0.000 1.129 74 I CA -0.662 60.725 61.300 0.145 0.000 1.042 74 I CB 0.894 38.931 38.000 0.062 0.000 1.242 74 I HN 0.729 nan 8.210 nan 0.000 0.421 75 F N 6.225 126.191 119.950 0.025 0.000 3.918 75 F HA 0.869 5.396 4.527 -0.000 0.000 0.324 75 F C -1.023 174.799 175.800 0.036 0.000 1.247 75 F CA -0.799 57.217 58.000 0.027 0.000 0.926 75 F CB 0.513 39.528 39.000 0.025 0.000 1.731 75 F HN 0.297 nan 8.300 nan 0.000 0.512 76 V N 0.679 120.642 119.914 0.081 0.000 2.769 76 V HA 0.356 4.476 4.120 0.000 0.000 0.247 76 V C -2.535 173.641 176.094 0.136 0.000 1.794 76 V CA -0.591 61.723 62.300 0.023 0.000 0.860 76 V CB 1.385 33.229 31.823 0.035 0.000 1.327 76 V HN 0.905 nan 8.190 nan 0.000 0.476 77 D N 3.820 124.293 120.400 0.122 0.000 2.252 77 D HA 0.572 5.212 4.640 0.000 0.000 0.245 77 D C -0.595 175.753 176.300 0.080 0.000 1.009 77 D CA -0.460 53.629 54.000 0.148 0.000 0.870 77 D CB 1.749 42.663 40.800 0.190 0.000 1.251 77 D HN 0.814 nan 8.370 nan 0.000 0.460 78 E N 0.398 120.622 120.200 0.041 0.000 2.558 78 E HA 0.309 4.659 4.350 0.000 0.000 0.255 78 E C -0.038 176.493 176.600 -0.115 0.000 0.968 78 E CA 0.185 56.564 56.400 -0.036 0.000 0.939 78 E CB 0.311 30.005 29.700 -0.010 0.000 0.921 78 E HN 0.506 nan 8.360 nan 0.000 0.477 79 G N 4.438 113.027 108.800 -0.352 0.000 2.491 79 G HA2 0.458 4.418 3.960 0.000 0.000 0.327 79 G HA3 0.458 4.418 3.960 0.000 0.000 0.327 79 G C -2.471 172.279 174.900 -0.250 0.000 1.189 79 G CA -1.716 43.011 45.100 -0.621 0.000 0.956 79 G HN 0.483 nan 8.290 nan 0.000 0.491 80 P HA 0.082 nan 4.420 nan 0.000 0.262 80 P C -0.250 176.938 177.300 -0.185 0.000 1.182 80 P CA 0.332 63.344 63.100 -0.146 0.000 0.761 80 P CB 0.662 32.268 31.700 -0.156 0.000 0.795 81 S N 3.758 119.392 115.700 -0.111 0.000 2.475 81 S HA 0.337 4.807 4.470 0.000 0.000 0.281 81 S C 0.293 174.844 174.600 -0.081 0.000 1.198 81 S CA -0.572 57.572 58.200 -0.092 0.000 1.063 81 S CB 0.377 63.542 63.200 -0.059 0.000 0.972 81 S HN 0.474 nan 8.310 nan 0.000 0.486 82 M N 4.394 123.945 119.600 -0.081 0.000 2.319 82 M HA 0.150 4.630 4.480 0.000 0.000 0.343 82 M C 0.083 176.358 176.300 -0.040 0.000 1.364 82 M CA -0.261 55.002 55.300 -0.061 0.000 1.292 82 M CB -0.078 32.485 32.600 -0.062 0.000 1.432 82 M HN 0.558 nan 8.290 nan 0.000 0.448 83 K N 4.741 125.122 120.400 -0.031 0.000 2.489 83 K HA 0.076 4.396 4.320 0.000 0.000 0.278 83 K C -0.488 176.100 176.600 -0.019 0.000 1.000 83 K CA 0.403 56.676 56.287 -0.023 0.000 1.012 83 K CB 0.604 33.093 32.500 -0.018 0.000 0.903 83 K HN 0.702 nan 8.250 nan 0.000 0.485 84 R N 2.326 122.817 120.500 -0.015 0.000 3.045 84 R HA 0.559 4.899 4.340 0.000 0.000 0.245 84 R C -0.390 175.904 176.300 -0.009 0.000 1.333 84 R CA -0.857 55.236 56.100 -0.012 0.000 1.036 84 R CB 0.214 30.507 30.300 -0.012 0.000 1.340 84 R HN 0.621 nan 8.270 nan 0.000 0.488 85 I N -2.500 118.065 120.570 -0.008 0.000 3.279 85 I HA 0.653 4.823 4.170 0.000 0.000 0.315 85 I C -0.635 175.479 176.117 -0.005 0.000 1.225 85 I CA -1.018 60.279 61.300 -0.006 0.000 0.947 85 I CB 1.493 39.489 38.000 -0.005 0.000 1.293 85 I HN 0.303 nan 8.210 nan 0.000 0.468 86 M N 2.387 121.984 119.600 -0.004 0.000 2.414 86 M HA 0.452 4.932 4.480 0.000 0.000 0.287 86 M C -3.094 173.204 176.300 -0.003 0.000 1.181 86 M CA -1.274 54.024 55.300 -0.004 0.000 0.933 86 M CB 3.308 35.906 32.600 -0.004 0.000 1.732 86 M HN 0.596 nan 8.290 nan 0.000 0.486 87 P HA 0.323 nan 4.420 nan 0.000 0.213 87 P C -1.132 176.167 177.300 -0.002 0.000 1.861 87 P CA -0.227 62.872 63.100 -0.002 0.000 1.076 87 P CB -0.488 31.211 31.700 -0.002 0.000 1.867 88 R N 0.686 121.185 120.500 -0.002 0.000 2.607 88 R HA 0.747 5.087 4.340 0.000 0.000 0.261 88 R C -0.097 176.202 176.300 -0.001 0.000 1.051 88 R CA -0.998 55.101 56.100 -0.002 0.000 1.110 88 R CB 0.431 30.730 30.300 -0.002 0.000 1.158 88 R HN 0.073 nan 8.270 nan 0.000 0.543 89 A N 1.535 124.355 122.820 -0.001 0.000 2.600 89 A HA -0.031 4.289 4.320 0.000 0.000 0.244 89 A C -0.124 177.459 177.584 -0.001 0.000 1.016 89 A CA 0.952 52.988 52.037 -0.001 0.000 0.778 89 A CB -0.541 18.459 19.000 -0.001 0.000 0.920 89 A HN 0.892 nan 8.150 nan 0.000 0.513 90 K N 0.681 121.080 120.400 -0.001 0.000 3.368 90 K HA -0.108 4.212 4.320 0.000 0.000 0.287 90 K C 0.791 177.390 176.600 -0.001 0.000 1.316 90 K CA 1.007 57.293 56.287 -0.001 0.000 0.841 90 K CB -2.058 30.442 32.500 -0.001 0.000 1.492 90 K HN 2.556 nan 8.250 nan 0.000 0.511 91 G N 0.428 109.227 108.800 -0.001 0.000 2.136 91 G HA2 -0.341 3.619 3.960 0.000 0.000 0.242 91 G HA3 -0.341 3.619 3.960 0.000 0.000 0.242 91 G C -0.106 174.793 174.900 -0.001 0.000 0.989 91 G CA 0.411 45.510 45.100 -0.001 0.000 0.682 91 G HN 0.240 nan 8.290 nan 0.000 0.522 92 R N 0.188 120.687 120.500 -0.001 0.000 2.410 92 R HA 0.712 5.052 4.340 0.000 0.000 0.288 92 R C 0.257 176.556 176.300 -0.002 0.000 1.051 92 R CA 0.585 56.684 56.100 -0.002 0.000 1.021 92 R CB 1.384 31.683 30.300 -0.002 0.000 1.032 92 R HN 0.698 nan 8.270 nan 0.000 0.481 93 A N 2.391 125.209 122.820 -0.002 0.000 2.594 93 A HA 0.539 4.859 4.320 0.000 0.000 0.291 93 A C -1.494 176.088 177.584 -0.003 0.000 1.105 93 A CA -0.865 51.171 52.037 -0.003 0.000 0.694 93 A CB 1.865 20.864 19.000 -0.003 0.000 1.291 93 A HN 0.669 nan 8.150 nan 0.000 0.410 94 D N -0.741 119.657 120.400 -0.004 0.000 2.566 94 D HA 0.392 5.032 4.640 0.000 0.000 0.254 94 D C 0.608 176.905 176.300 -0.006 0.000 1.090 94 D CA -0.643 53.354 54.000 -0.005 0.000 1.034 94 D CB 2.037 42.834 40.800 -0.005 0.000 1.434 94 D HN 0.559 nan 8.370 nan 0.000 0.509 95 R N 0.224 120.721 120.500 -0.006 0.000 2.075 95 R HA 0.124 4.464 4.340 0.000 0.000 0.226 95 R C 0.900 177.194 176.300 -0.010 0.000 1.114 95 R CA 0.118 56.214 56.100 -0.008 0.000 0.972 95 R CB -0.071 30.224 30.300 -0.007 0.000 0.869 95 R HN 0.585 nan 8.270 nan 0.000 0.437 96 I N 2.765 123.330 120.570 -0.009 0.000 3.588 96 I HA -0.239 3.931 4.170 0.000 0.000 0.126 96 I C -1.428 174.680 176.117 -0.014 0.000 0.989 96 I CA 0.063 61.357 61.300 -0.010 0.000 2.745 96 I CB 0.201 38.196 38.000 -0.009 0.000 1.196 96 I HN 0.115 nan 8.210 nan 0.000 0.343 97 L N 7.903 129.116 121.223 -0.016 0.000 2.307 97 L HA 0.351 4.691 4.340 0.000 0.000 0.282 97 L C 0.446 177.301 176.870 -0.025 0.000 1.051 97 L CA -0.111 54.716 54.840 -0.023 0.000 0.804 97 L CB 1.324 43.368 42.059 -0.024 0.000 1.197 97 L HN 0.524 nan 8.230 nan 0.000 0.431 98 K N 4.295 124.676 120.400 -0.032 0.000 2.290 98 K HA 0.303 4.623 4.320 0.000 0.000 0.250 98 K C -0.091 176.477 176.600 -0.052 0.000 1.092 98 K CA -0.554 55.712 56.287 -0.035 0.000 1.006 98 K CB 0.349 32.830 32.500 -0.032 0.000 1.549 98 K HN 0.510 nan 8.250 nan 0.000 0.436 99 R N 1.134 121.604 120.500 -0.049 0.000 2.734 99 R HA 0.064 4.404 4.340 0.000 0.000 0.266 99 R C 0.346 176.602 176.300 -0.072 0.000 1.044 99 R CA 0.474 56.536 56.100 -0.064 0.000 1.128 99 R CB 0.656 30.929 30.300 -0.044 0.000 1.010 99 R HN 0.636 nan 8.270 nan 0.000 0.461 100 T N -2.206 112.282 114.554 -0.109 0.000 2.865 100 T HA 0.639 4.989 4.350 0.000 0.000 0.294 100 T C -0.469 174.147 174.700 -0.139 0.000 1.119 100 T CA -0.871 61.166 62.100 -0.105 0.000 1.007 100 T CB 2.083 70.858 68.868 -0.155 0.000 1.225 100 T HN 0.398 nan 8.240 nan 0.000 0.515 101 S N -0.185 115.446 115.700 -0.115 0.000 2.627 101 S HA 0.634 5.104 4.470 0.000 0.000 0.283 101 S C -1.647 172.855 174.600 -0.163 0.000 1.127 101 S CA -0.888 57.226 58.200 -0.143 0.000 0.863 101 S CB 1.208 64.393 63.200 -0.026 0.000 1.121 101 S HN 0.814 nan 8.310 nan 0.000 0.479 102 H N 1.450 120.560 119.070 0.067 0.000 2.791 102 H HA 0.391 4.947 4.556 0.000 0.000 0.272 102 H C -0.646 174.671 175.328 -0.018 0.000 1.188 102 H CA -0.583 55.481 56.048 0.028 0.000 1.436 102 H CB 0.138 29.908 29.762 0.014 0.000 1.467 102 H HN 0.359 nan 8.280 nan 0.000 0.500 103 I N 3.187 123.829 120.570 0.120 0.000 2.529 103 I HA 0.075 4.245 4.170 0.000 0.000 0.284 103 I C 0.775 176.855 176.117 -0.061 0.000 1.082 103 I CA 0.036 61.351 61.300 0.025 0.000 1.406 103 I CB 0.763 38.803 38.000 0.067 0.000 1.405 103 I HN 0.394 nan 8.210 nan 0.000 0.548 104 T N 3.685 118.111 114.554 -0.212 0.000 2.847 104 T HA 0.588 4.938 4.350 0.000 0.000 0.291 104 T C -0.313 174.203 174.700 -0.305 0.000 0.998 104 T CA -0.798 61.096 62.100 -0.344 0.000 0.967 104 T CB 1.401 69.822 68.868 -0.745 0.000 0.954 104 T HN 0.443 nan 8.240 nan 0.000 0.441 105 V N 0.633 120.449 119.914 -0.162 0.000 2.547 105 V HA 0.923 5.043 4.120 0.000 0.000 0.299 105 V C -0.673 175.377 176.094 -0.073 0.000 1.040 105 V CA -0.909 61.338 62.300 -0.089 0.000 0.913 105 V CB 1.656 33.456 31.823 -0.038 0.000 0.992 105 V HN 0.743 nan 8.190 nan 0.000 0.449 106 V N 5.199 125.100 119.914 -0.022 0.000 2.439 106 V HA 0.347 4.467 4.120 0.000 0.000 0.277 106 V C -0.038 176.070 176.094 0.023 0.000 1.008 106 V CA -0.420 61.887 62.300 0.013 0.000 0.846 106 V CB 1.218 33.078 31.823 0.061 0.000 1.031 106 V HN 0.889 nan 8.190 nan 0.000 0.441 107 V N 4.710 124.631 119.914 0.012 0.000 2.546 107 V HA 0.770 4.890 4.120 0.000 0.000 0.284 107 V C 0.315 176.419 176.094 0.017 0.000 1.050 107 V CA 0.777 63.086 62.300 0.015 0.000 0.981 107 V CB 1.856 33.685 31.823 0.010 0.000 0.990 107 V HN 0.995 nan 8.190 nan 0.000 0.474 108 S N 3.137 118.848 115.700 0.019 0.000 2.973 108 S HA 0.354 4.824 4.470 0.000 0.000 0.317 108 S C -1.151 173.458 174.600 0.015 0.000 1.196 108 S CA -0.677 57.533 58.200 0.017 0.000 0.894 108 S CB 1.151 64.364 63.200 0.021 0.000 1.292 108 S HN 0.925 nan 8.310 nan 0.000 0.614 109 D N 0.966 121.374 120.400 0.013 0.000 2.399 109 D HA 0.273 4.913 4.640 0.000 0.000 0.241 109 D C 0.260 176.568 176.300 0.014 0.000 1.133 109 D CA 0.170 54.177 54.000 0.012 0.000 0.890 109 D CB 0.565 41.371 40.800 0.010 0.000 1.201 109 D HN 0.365 nan 8.370 nan 0.000 0.432 110 R N 0.000 120.507 120.500 0.012 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.108 56.100 0.013 0.000 0.921 110 R CB 0.000 30.307 30.300 0.012 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535