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 3i22_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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 E N -0.064 120.147 120.200 0.019 0.000 3.769 2 E HA 0.212 4.562 4.350 -0.000 0.000 0.265 2 E C -0.844 175.769 176.600 0.022 0.000 1.260 2 E CA 0.918 57.333 56.400 0.024 0.000 1.835 2 E CB 0.205 29.921 29.700 0.027 0.000 1.819 2 E HN 0.831 nan 8.360 nan 0.000 0.824 3 T N 2.068 116.633 114.554 0.019 0.000 1.247 3 T HA -0.160 4.190 4.350 -0.000 0.000 0.692 3 T C -0.267 174.442 174.700 0.014 0.000 0.971 3 T CA 1.049 63.160 62.100 0.017 0.000 3.665 3 T CB -1.233 67.646 68.868 0.019 0.000 2.085 3 T HN 0.321 nan 8.240 nan 0.000 0.386 4 I N 0.270 120.845 120.570 0.008 0.000 2.730 4 I HA 0.980 5.150 4.170 -0.000 0.000 0.298 4 I C -0.310 175.799 176.117 -0.014 0.000 1.089 4 I CA -1.000 60.298 61.300 -0.002 0.000 1.041 4 I CB 2.260 40.261 38.000 0.001 0.000 1.235 4 I HN 0.700 nan 8.210 nan 0.000 0.423 5 A N 4.790 127.596 122.820 -0.024 0.000 2.435 5 A HA 1.008 5.328 4.320 -0.000 0.000 0.296 5 A C -0.928 176.633 177.584 -0.038 0.000 1.147 5 A CA -0.637 51.384 52.037 -0.028 0.000 0.775 5 A CB 1.588 20.577 19.000 -0.019 0.000 1.340 5 A HN 1.003 nan 8.150 nan 0.000 0.427 6 K N 0.117 120.500 120.400 -0.028 0.000 2.615 6 K HA 0.499 4.819 4.320 -0.000 0.000 0.291 6 K C -1.854 174.772 176.600 0.044 0.000 1.017 6 K CA -0.826 55.456 56.287 -0.008 0.000 0.882 6 K CB 1.391 33.867 32.500 -0.039 0.000 1.522 6 K HN 0.663 nan 8.250 nan 0.000 0.412 7 H N 1.441 120.511 119.070 -0.001 0.000 2.762 7 H HA 0.433 4.989 4.556 -0.000 0.000 0.310 7 H C -1.229 174.175 175.328 0.127 0.000 1.004 7 H CA -0.548 55.522 56.048 0.036 0.000 1.267 7 H CB 0.973 30.748 29.762 0.021 0.000 1.437 7 H HN 0.571 nan 8.280 nan 0.000 0.498 8 R N 2.771 123.480 120.500 0.348 0.000 2.589 8 R HA 0.273 4.612 4.340 -0.000 0.000 0.293 8 R C -0.200 176.457 176.300 0.596 0.000 0.963 8 R CA -0.811 55.650 56.100 0.602 0.000 0.905 8 R CB 1.230 31.677 30.300 0.246 0.000 1.144 8 R HN 0.791 nan 8.270 nan 0.000 0.459 9 H N -0.824 118.451 119.070 0.343 0.000 3.628 9 H HA -0.141 4.415 4.556 -0.000 0.000 0.173 9 H C -0.351 175.045 175.328 0.113 0.000 0.941 9 H CA 0.257 56.399 56.048 0.156 0.000 1.224 9 H CB -1.477 28.372 29.762 0.145 0.000 0.992 9 H HN 0.819 nan 8.280 nan 0.000 0.383 10 A N 1.535 124.480 122.820 0.208 0.000 2.598 10 A HA 0.161 4.481 4.320 -0.000 0.000 0.239 10 A C 0.656 178.184 177.584 -0.094 0.000 1.032 10 A CA 0.365 52.340 52.037 -0.103 0.000 0.760 10 A CB 0.200 18.963 19.000 -0.395 0.000 0.946 10 A HN 0.285 nan 8.150 nan 0.000 0.512 11 R N 2.308 122.767 120.500 -0.069 0.000 2.593 11 R HA 0.471 4.811 4.340 -0.000 0.000 0.282 11 R C -0.073 176.179 176.300 -0.079 0.000 1.300 11 R CA 0.275 56.344 56.100 -0.051 0.000 1.221 11 R CB -0.185 30.112 30.300 -0.004 0.000 1.157 11 R HN 0.814 nan 8.270 nan 0.000 0.555 12 S N -0.297 115.347 115.700 -0.092 0.000 2.655 12 S HA 0.296 4.766 4.470 -0.000 0.000 0.273 12 S C -1.063 173.490 174.600 -0.079 0.000 1.177 12 S CA -0.426 57.725 58.200 -0.082 0.000 0.918 12 S CB 0.679 63.822 63.200 -0.095 0.000 1.217 12 S HN 0.481 nan 8.310 nan 0.000 0.492 13 S N 0.574 116.235 115.700 -0.065 0.000 2.722 13 S HA 0.779 5.249 4.470 -0.000 0.000 0.292 13 S C 0.873 175.440 174.600 -0.055 0.000 1.135 13 S CA 0.022 58.189 58.200 -0.056 0.000 1.003 13 S CB 1.302 64.479 63.200 -0.039 0.000 1.067 13 S HN 1.433 nan 8.310 nan 0.000 0.546 14 A N -0.128 122.666 122.820 -0.044 0.000 2.208 14 A HA 0.130 4.450 4.320 -0.000 0.000 0.209 14 A C 1.982 179.558 177.584 -0.013 0.000 1.161 14 A CA 0.754 52.773 52.037 -0.029 0.000 0.782 14 A CB -0.637 18.352 19.000 -0.019 0.000 0.816 14 A HN 0.908 nan 8.150 nan 0.000 0.477 15 Q N -0.363 119.428 119.800 -0.015 0.000 2.324 15 Q HA 0.007 4.347 4.340 -0.000 0.000 0.207 15 Q C 1.640 177.634 176.000 -0.010 0.000 0.928 15 Q CA 0.817 56.615 55.803 -0.008 0.000 0.890 15 Q CB 0.058 28.792 28.738 -0.008 0.000 1.001 15 Q HN 0.603 nan 8.270 nan 0.000 0.517 16 K N -0.196 120.193 120.400 -0.018 0.000 2.001 16 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 16 K C 2.067 178.654 176.600 -0.021 0.000 1.048 16 K CA 1.453 57.728 56.287 -0.020 0.000 0.932 16 K CB -0.107 32.377 32.500 -0.026 0.000 0.715 16 K HN -0.006 nan 8.250 nan 0.000 0.437 17 V N 1.471 121.366 119.914 -0.032 0.000 2.252 17 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 17 V C 2.354 178.441 176.094 -0.013 0.000 1.056 17 V CA 1.878 64.158 62.300 -0.033 0.000 1.022 17 V CB -0.477 31.316 31.823 -0.051 0.000 0.641 17 V HN 0.289 nan 8.190 nan 0.000 0.445 18 R N -0.881 119.617 120.500 -0.003 0.000 2.139 18 R HA -0.211 4.129 4.340 -0.000 0.000 0.243 18 R C 2.154 178.462 176.300 0.013 0.000 1.145 18 R CA 1.559 57.668 56.100 0.014 0.000 0.976 18 R CB -0.330 29.982 30.300 0.020 0.000 0.866 18 R HN 0.388 nan 8.270 nan 0.000 0.449 19 L N -0.418 120.808 121.223 0.005 0.000 2.005 19 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 19 L C 2.036 178.911 176.870 0.008 0.000 1.072 19 L CA 1.543 56.387 54.840 0.006 0.000 0.744 19 L CB -0.524 41.536 42.059 0.001 0.000 0.895 19 L HN 0.018 nan 8.230 nan 0.000 0.433 20 V N -0.763 119.153 119.914 0.003 0.000 3.573 20 V HA 0.060 4.180 4.120 -0.000 0.000 0.270 20 V C 2.194 178.293 176.094 0.008 0.000 1.221 20 V CA 0.919 63.221 62.300 0.005 0.000 1.163 20 V CB -0.045 31.777 31.823 -0.002 0.000 0.847 20 V HN 0.488 nan 8.190 nan 0.000 0.468 21 A N -0.056 122.770 122.820 0.010 0.000 1.874 21 A HA -0.125 4.195 4.320 -0.000 0.000 0.214 21 A C 1.735 179.336 177.584 0.029 0.000 1.189 21 A CA 1.646 53.694 52.037 0.018 0.000 0.615 21 A CB -0.539 18.475 19.000 0.023 0.000 0.830 21 A HN 0.546 nan 8.150 nan 0.000 0.443 22 D N -0.165 120.253 120.400 0.030 0.000 2.378 22 D HA -0.052 4.588 4.640 -0.000 0.000 0.222 22 D C 1.572 177.887 176.300 0.025 0.000 0.980 22 D CA 0.219 54.237 54.000 0.031 0.000 0.907 22 D CB -0.091 40.726 40.800 0.028 0.000 0.899 22 D HN 0.401 nan 8.370 nan 0.000 0.527 23 L N 0.429 121.665 121.223 0.022 0.000 2.131 23 L HA 0.022 4.362 4.340 -0.000 0.000 0.206 23 L C 1.689 178.572 176.870 0.023 0.000 1.087 23 L CA 1.028 55.880 54.840 0.021 0.000 0.767 23 L CB 0.052 42.123 42.059 0.019 0.000 0.917 23 L HN 0.128 nan 8.230 nan 0.000 0.441 24 I N -3.445 117.139 120.570 0.023 0.000 4.025 24 I HA 0.146 4.316 4.170 -0.000 0.000 0.336 24 I C 1.004 177.137 176.117 0.028 0.000 1.390 24 I CA -0.503 60.811 61.300 0.024 0.000 1.099 24 I CB -0.090 37.922 38.000 0.020 0.000 1.049 24 I HN 0.038 nan 8.210 nan 0.000 0.394 25 R N 2.000 122.519 120.500 0.032 0.000 2.570 25 R HA 0.310 4.650 4.340 -0.000 0.000 0.277 25 R C 1.274 177.594 176.300 0.033 0.000 1.039 25 R CA 1.519 57.643 56.100 0.039 0.000 1.065 25 R CB 0.407 30.735 30.300 0.047 0.000 0.964 25 R HN 0.553 nan 8.270 nan 0.000 0.428 26 G N 3.497 112.318 108.800 0.034 0.000 3.444 26 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.222 26 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.222 26 G C -0.365 174.549 174.900 0.024 0.000 1.358 26 G CA 0.131 45.248 45.100 0.028 0.000 0.880 26 G HN 0.563 nan 8.290 nan 0.000 0.555 27 K N 3.003 123.416 120.400 0.023 0.000 2.405 27 K HA 0.101 4.421 4.320 -0.000 0.000 0.276 27 K C 1.589 178.202 176.600 0.021 0.000 1.099 27 K CA 0.827 57.126 56.287 0.021 0.000 1.120 27 K CB 0.318 32.831 32.500 0.022 0.000 0.877 27 K HN 0.738 nan 8.250 nan 0.000 0.472 28 K N 0.518 120.930 120.400 0.020 0.000 2.591 28 K HA -0.296 4.024 4.320 -0.000 0.000 0.098 28 K C 1.284 177.896 176.600 0.020 0.000 0.701 28 K CA 1.901 58.200 56.287 0.019 0.000 0.831 28 K CB -0.491 32.019 32.500 0.018 0.000 0.272 28 K HN 0.380 nan 8.250 nan 0.000 1.065 29 V N -1.912 118.014 119.914 0.019 0.000 3.119 29 V HA -0.064 4.056 4.120 -0.000 0.000 0.245 29 V C 1.756 177.862 176.094 0.019 0.000 1.598 29 V CA 0.826 63.137 62.300 0.018 0.000 1.116 29 V CB 0.929 32.762 31.823 0.016 0.000 0.981 29 V HN 0.547 nan 8.190 nan 0.000 0.430 30 S N 0.214 115.926 115.700 0.020 0.000 2.368 30 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 30 S C 1.808 176.426 174.600 0.030 0.000 1.030 30 S CA 1.471 59.685 58.200 0.023 0.000 0.999 30 S CB -0.137 63.076 63.200 0.022 0.000 0.844 30 S HN 0.467 nan 8.310 nan 0.000 0.459 31 Q N 0.944 120.762 119.800 0.029 0.000 2.061 31 Q HA 0.207 4.547 4.340 -0.000 0.000 0.195 31 Q C 1.217 177.238 176.000 0.036 0.000 0.967 31 Q CA 0.661 56.485 55.803 0.035 0.000 0.829 31 Q CB -0.513 28.243 28.738 0.029 0.000 0.900 31 Q HN 0.489 nan 8.270 nan 0.000 0.450 32 A N 1.141 123.978 122.820 0.029 0.000 2.898 32 A HA 0.238 4.558 4.320 -0.000 0.000 0.288 32 A C 0.562 178.159 177.584 0.022 0.000 1.771 32 A CA 0.479 52.531 52.037 0.025 0.000 1.383 32 A CB -0.673 18.340 19.000 0.022 0.000 1.028 32 A HN 0.399 nan 8.150 nan 0.000 0.595 33 L N 0.012 121.249 121.223 0.024 0.000 1.242 33 L HA -0.027 4.313 4.340 -0.000 0.000 0.048 33 L C 0.921 177.803 176.870 0.020 0.000 1.534 33 L CA 0.837 55.685 54.840 0.014 0.000 1.113 33 L CB -0.445 41.622 42.059 0.014 0.000 2.238 33 L HN 0.378 nan 8.230 nan 0.000 0.436 34 D N 1.093 121.524 120.400 0.052 0.000 2.310 34 D HA 0.082 4.722 4.640 -0.000 0.000 0.212 34 D C 1.841 178.241 176.300 0.166 0.000 0.965 34 D CA 1.718 55.788 54.000 0.116 0.000 0.879 34 D CB 0.047 40.922 40.800 0.124 0.000 0.921 34 D HN 0.659 nan 8.370 nan 0.000 0.510 35 I N -2.891 117.738 120.570 0.099 0.000 3.684 35 I HA -0.011 4.159 4.170 -0.000 0.000 0.304 35 I C 1.083 177.243 176.117 0.071 0.000 1.278 35 I CA 0.135 61.492 61.300 0.097 0.000 1.272 35 I CB 0.126 38.162 38.000 0.060 0.000 1.029 35 I HN -0.146 nan 8.210 nan 0.000 0.458 36 L N 0.837 122.080 121.223 0.033 0.000 2.349 36 L HA 0.106 4.446 4.340 -0.000 0.000 0.200 36 L C 2.446 179.260 176.870 -0.094 0.000 1.064 36 L CA 1.290 56.121 54.840 -0.015 0.000 0.821 36 L CB -1.558 40.487 42.059 -0.023 0.000 1.027 36 L HN 0.170 nan 8.230 nan 0.000 0.476 37 T N 0.022 114.461 114.554 -0.193 0.000 2.896 37 T HA -0.205 4.145 4.350 -0.000 0.000 0.270 37 T C -0.044 174.149 174.700 -0.845 0.000 1.104 37 T CA 1.352 63.131 62.100 -0.536 0.000 1.115 37 T CB -0.459 67.983 68.868 -0.711 0.000 0.843 37 T HN 0.183 nan 8.240 nan 0.000 0.523 38 Y N 0.260 120.561 120.300 0.002 0.000 2.628 38 Y HA 0.431 4.981 4.550 -0.000 0.000 0.354 38 Y C 0.612 176.512 175.900 0.001 0.000 1.061 38 Y CA -0.936 57.165 58.100 0.001 0.000 1.251 38 Y CB 1.023 39.485 38.460 0.002 0.000 1.098 38 Y HN -0.053 nan 8.280 nan 0.000 0.626 39 T N -0.190 114.409 114.554 0.076 0.000 2.310 39 T HA 0.210 4.560 4.350 -0.000 0.000 0.157 39 T C 0.402 175.122 174.700 0.033 0.000 0.772 39 T CA 0.481 62.610 62.100 0.049 0.000 0.860 39 T CB 0.554 69.435 68.868 0.022 0.000 2.770 39 T HN 0.535 nan 8.240 nan 0.000 0.373 40 N N -1.527 117.180 118.700 0.012 0.000 2.494 40 N HA -0.014 4.726 4.740 -0.000 0.000 0.295 40 N C -0.576 174.932 175.510 -0.003 0.000 1.001 40 N CA -0.276 52.779 53.050 0.008 0.000 1.691 40 N CB -0.126 38.368 38.487 0.013 0.000 2.217 40 N HN 0.009 nan 8.380 nan 0.000 1.217 41 K N 1.716 122.113 120.400 -0.004 0.000 2.518 41 K HA -0.026 4.294 4.320 -0.000 0.000 0.276 41 K C 0.809 177.398 176.600 -0.018 0.000 0.974 41 K CA 0.226 56.506 56.287 -0.011 0.000 0.986 41 K CB 0.681 33.174 32.500 -0.012 0.000 0.901 41 K HN 0.380 nan 8.250 nan 0.000 0.497 42 K N 2.051 122.438 120.400 -0.022 0.000 2.218 42 K HA -0.194 4.126 4.320 -0.000 0.000 0.205 42 K C 1.603 178.182 176.600 -0.035 0.000 1.046 42 K CA 1.537 57.808 56.287 -0.027 0.000 0.933 42 K CB 0.013 32.495 32.500 -0.030 0.000 0.728 42 K HN 0.622 nan 8.250 nan 0.000 0.454 43 A N 0.744 123.543 122.820 -0.037 0.000 2.070 43 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 43 A C 2.215 179.780 177.584 -0.032 0.000 1.159 43 A CA 1.565 53.577 52.037 -0.042 0.000 0.656 43 A CB -0.612 18.366 19.000 -0.037 0.000 0.800 43 A HN 0.463 nan 8.150 nan 0.000 0.453 44 A N -0.052 122.752 122.820 -0.026 0.000 1.873 44 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 44 A C 1.939 179.506 177.584 -0.028 0.000 1.193 44 A CA 2.270 54.291 52.037 -0.025 0.000 0.629 44 A CB -1.025 17.959 19.000 -0.028 0.000 0.826 44 A HN 1.060 nan 8.150 nan 0.000 0.447 45 V N -2.660 117.238 119.914 -0.027 0.000 3.542 45 V HA 0.208 4.328 4.120 -0.000 0.000 0.296 45 V C 1.665 177.755 176.094 -0.006 0.000 1.364 45 V CA 0.167 62.455 62.300 -0.020 0.000 1.118 45 V CB -0.194 31.616 31.823 -0.022 0.000 0.972 45 V HN 0.391 nan 8.190 nan 0.000 0.430 46 L N 1.777 122.988 121.223 -0.019 0.000 2.121 46 L HA 0.122 4.462 4.340 -0.000 0.000 0.200 46 L C 2.588 179.459 176.870 0.002 0.000 1.077 46 L CA 2.631 57.454 54.840 -0.029 0.000 0.766 46 L CB 0.039 42.034 42.059 -0.106 0.000 0.931 46 L HN 0.389 nan 8.230 nan 0.000 0.452 47 V N -2.053 117.848 119.914 -0.021 0.000 2.719 47 V HA -0.113 4.007 4.120 -0.000 0.000 0.252 47 V C 2.472 178.572 176.094 0.010 0.000 1.065 47 V CA 1.535 63.833 62.300 -0.002 0.000 1.086 47 V CB -0.699 31.112 31.823 -0.020 0.000 0.700 47 V HN 0.458 nan 8.190 nan 0.000 0.467 48 K N 1.109 121.510 120.400 0.002 0.000 2.057 48 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 48 K C 2.362 178.966 176.600 0.006 0.000 1.050 48 K CA 1.830 58.116 56.287 -0.002 0.000 0.935 48 K CB -0.297 32.194 32.500 -0.015 0.000 0.715 48 K HN 0.566 nan 8.250 nan 0.000 0.439 49 K N 0.540 120.950 120.400 0.017 0.000 2.160 49 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 49 K C 1.694 178.308 176.600 0.023 0.000 1.047 49 K CA 1.508 57.808 56.287 0.022 0.000 0.930 49 K CB 0.052 32.578 32.500 0.043 0.000 0.720 49 K HN 0.032 nan 8.250 nan 0.000 0.450 50 V N 1.326 121.263 119.914 0.039 0.000 2.239 50 V HA -0.239 3.881 4.120 -0.000 0.000 0.242 50 V C 2.291 178.390 176.094 0.008 0.000 1.038 50 V CA 1.606 63.923 62.300 0.029 0.000 1.002 50 V CB -0.598 31.253 31.823 0.048 0.000 0.641 50 V HN 0.355 nan 8.190 nan 0.000 0.449 51 L N 0.355 121.582 121.223 0.006 0.000 2.013 51 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 51 L C 2.429 179.300 176.870 0.002 0.000 1.073 51 L CA 2.088 56.929 54.840 0.002 0.000 0.753 51 L CB -0.830 41.231 42.059 0.003 0.000 0.890 51 L HN 0.378 nan 8.230 nan 0.000 0.432 52 E N -1.181 119.020 120.200 0.001 0.000 2.171 52 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 52 E C 2.237 178.835 176.600 -0.002 0.000 0.997 52 E CA 1.385 57.784 56.400 -0.001 0.000 0.810 52 E CB -0.146 29.552 29.700 -0.005 0.000 0.738 52 E HN 0.612 nan 8.360 nan 0.000 0.467 53 S N -0.213 115.484 115.700 -0.005 0.000 2.395 53 S HA -0.017 4.453 4.470 -0.000 0.000 0.225 53 S C 2.027 176.623 174.600 -0.007 0.000 1.027 53 S CA 0.826 59.020 58.200 -0.011 0.000 0.965 53 S CB 0.037 63.225 63.200 -0.019 0.000 0.812 53 S HN 0.313 nan 8.310 nan 0.000 0.482 54 A N 1.509 124.326 122.820 -0.004 0.000 1.883 54 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 54 A C 1.980 179.568 177.584 0.007 0.000 1.186 54 A CA 1.658 53.695 52.037 -0.000 0.000 0.624 54 A CB -0.891 18.108 19.000 -0.001 0.000 0.822 54 A HN 0.539 nan 8.150 nan 0.000 0.444 55 I N 0.204 120.778 120.570 0.008 0.000 2.194 55 I HA -0.297 3.873 4.170 -0.000 0.000 0.246 55 I C 2.833 178.961 176.117 0.018 0.000 1.093 55 I CA 1.536 62.843 61.300 0.013 0.000 1.355 55 I CB -0.507 37.500 38.000 0.011 0.000 1.046 55 I HN 0.331 nan 8.210 nan 0.000 0.413 56 A N -0.241 122.588 122.820 0.015 0.000 1.968 56 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 56 A C 2.031 179.640 177.584 0.041 0.000 1.169 56 A CA 1.773 53.824 52.037 0.023 0.000 0.638 56 A CB -1.028 17.974 19.000 0.003 0.000 0.812 56 A HN 0.576 nan 8.150 nan 0.000 0.446 57 N N -0.289 118.427 118.700 0.027 0.000 2.550 57 N HA 0.111 4.851 4.740 -0.000 0.000 0.186 57 N C 1.425 176.965 175.510 0.050 0.000 1.110 57 N CA 0.592 53.665 53.050 0.038 0.000 0.912 57 N CB -0.017 38.480 38.487 0.016 0.000 0.968 57 N HN 0.527 nan 8.380 nan 0.000 0.448 58 A N 0.513 123.358 122.820 0.041 0.000 2.035 58 A HA 0.082 4.402 4.320 -0.000 0.000 0.208 58 A C 1.927 179.533 177.584 0.036 0.000 1.206 58 A CA 0.220 52.277 52.037 0.033 0.000 0.773 58 A CB 0.230 19.244 19.000 0.023 0.000 0.878 58 A HN 0.039 nan 8.150 nan 0.000 0.469 59 E N -0.134 120.094 120.200 0.047 0.000 2.028 59 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 59 E C 1.863 178.499 176.600 0.059 0.000 0.988 59 E CA 1.367 57.795 56.400 0.046 0.000 0.799 59 E CB -0.567 29.164 29.700 0.051 0.000 0.755 59 E HN 0.794 nan 8.360 nan 0.000 0.447 60 H N 1.039 120.107 119.070 -0.003 0.000 2.307 60 H HA -0.016 4.540 4.556 0.000 0.000 0.303 60 H C 0.882 176.207 175.328 -0.004 0.000 1.073 60 H CA 0.975 57.020 56.048 -0.004 0.000 1.338 60 H CB 0.370 30.128 29.762 -0.006 0.000 1.389 60 H HN -0.001 nan 8.280 nan 0.000 0.503 61 N N 1.522 120.273 118.700 0.086 0.000 2.254 61 N HA -0.061 4.679 4.740 -0.000 0.000 0.272 61 N C -0.150 175.347 175.510 -0.023 0.000 1.295 61 N CA 0.290 53.353 53.050 0.020 0.000 0.934 61 N CB -0.346 38.188 38.487 0.080 0.000 1.033 61 N HN 0.374 nan 8.380 nan 0.000 0.467 62 D N -0.292 120.105 120.400 -0.005 0.000 2.417 62 D HA 0.379 5.019 4.640 -0.000 0.000 0.250 62 D C 0.282 176.582 176.300 0.001 0.000 1.166 62 D CA -0.030 53.965 54.000 -0.008 0.000 0.881 62 D CB 0.114 40.914 40.800 -0.001 0.000 1.164 62 D HN 0.605 nan 8.370 nan 0.000 0.467 63 G N 0.187 108.985 108.800 -0.004 0.000 2.760 63 G HA2 0.461 4.421 3.960 -0.000 0.000 0.540 63 G HA3 0.461 4.421 3.960 -0.000 0.000 0.540 63 G C -0.654 174.246 174.900 0.001 0.000 1.476 63 G CA -0.276 44.826 45.100 0.002 0.000 0.949 63 G HN 0.752 nan 8.290 nan 0.000 0.633 64 A N 1.748 124.569 122.820 0.001 0.000 3.623 64 A HA 0.800 5.120 4.320 -0.000 0.000 0.157 64 A C 0.607 178.194 177.584 0.005 0.000 1.850 64 A CA 0.001 52.038 52.037 0.001 0.000 1.186 64 A CB -0.008 18.991 19.000 -0.001 0.000 1.824 64 A HN 0.738 nan 8.150 nan 0.000 0.710 65 D N 1.885 122.289 120.400 0.005 0.000 2.854 65 D HA -0.056 4.584 4.640 -0.000 0.000 0.243 65 D C 1.411 177.717 176.300 0.009 0.000 1.243 65 D CA 0.323 54.328 54.000 0.007 0.000 0.883 65 D CB 0.300 41.104 40.800 0.006 0.000 1.145 65 D HN 0.446 nan 8.370 nan 0.000 0.555 66 I N 0.250 120.826 120.570 0.011 0.000 3.010 66 I HA -0.178 3.992 4.170 -0.000 0.000 0.271 66 I C 0.802 176.927 176.117 0.012 0.000 1.293 66 I CA 0.790 62.097 61.300 0.013 0.000 1.452 66 I CB -0.609 37.400 38.000 0.014 0.000 1.082 66 I HN -0.027 nan 8.210 nan 0.000 0.484 67 D N 2.508 122.915 120.400 0.011 0.000 2.271 67 D HA -0.154 4.486 4.640 -0.000 0.000 0.207 67 D C 0.450 176.757 176.300 0.011 0.000 0.983 67 D CA 1.577 55.583 54.000 0.011 0.000 0.878 67 D CB -0.215 40.591 40.800 0.010 0.000 0.920 67 D HN 0.688 nan 8.370 nan 0.000 0.479 68 D N -0.095 120.312 120.400 0.011 0.000 2.861 68 D HA 0.151 4.791 4.640 -0.000 0.000 0.357 68 D C -0.458 175.850 176.300 0.012 0.000 1.250 68 D CA -0.422 53.585 54.000 0.011 0.000 0.802 68 D CB -0.134 40.672 40.800 0.009 0.000 1.141 68 D HN -0.058 nan 8.370 nan 0.000 0.489 69 L N 0.931 122.162 121.223 0.014 0.000 2.581 69 L HA 0.256 4.596 4.340 -0.000 0.000 0.241 69 L C -0.078 176.802 176.870 0.017 0.000 1.265 69 L CA -0.661 54.189 54.840 0.016 0.000 0.954 69 L CB 0.944 43.013 42.059 0.016 0.000 1.269 69 L HN -0.129 nan 8.230 nan 0.000 0.475 70 K N 0.568 120.978 120.400 0.018 0.000 2.405 70 K HA 0.011 4.331 4.320 -0.000 0.000 0.276 70 K C 0.365 176.979 176.600 0.023 0.000 1.099 70 K CA 0.158 56.457 56.287 0.020 0.000 1.120 70 K CB 0.414 32.925 32.500 0.019 0.000 0.877 70 K HN 0.157 nan 8.250 nan 0.000 0.472 71 V N 5.908 125.836 119.914 0.024 0.000 2.459 71 V HA -0.115 4.005 4.120 -0.000 0.000 0.255 71 V C 1.145 177.260 176.094 0.036 0.000 1.015 71 V CA 0.661 62.978 62.300 0.028 0.000 1.163 71 V CB -1.145 30.693 31.823 0.025 0.000 1.109 71 V HN 1.014 nan 8.190 nan 0.000 0.473 72 T N 4.945 119.523 114.554 0.040 0.000 2.845 72 T HA -0.002 4.348 4.350 -0.000 0.000 0.224 72 T C 0.846 175.589 174.700 0.072 0.000 1.102 72 T CA 0.342 62.472 62.100 0.049 0.000 1.937 72 T CB -0.157 68.740 68.868 0.048 0.000 1.225 72 T HN 0.527 nan 8.240 nan 0.000 0.383 73 K N 2.141 122.601 120.400 0.099 0.000 2.448 73 K HA 0.419 4.739 4.320 -0.000 0.000 0.278 73 K C -0.284 176.422 176.600 0.176 0.000 1.009 73 K CA 0.028 56.421 56.287 0.176 0.000 0.995 73 K CB 0.522 33.171 32.500 0.249 0.000 0.917 73 K HN 0.652 nan 8.250 nan 0.000 0.481 74 I N 3.645 124.364 120.570 0.249 0.000 2.637 74 I HA 0.306 4.476 4.170 -0.000 0.000 0.285 74 I C -1.938 174.331 176.117 0.253 0.000 1.222 74 I CA -0.806 60.580 61.300 0.143 0.000 1.067 74 I CB 0.669 38.712 38.000 0.072 0.000 1.279 74 I HN 0.542 nan 8.210 nan 0.000 0.441 75 F N 6.691 126.655 119.950 0.024 0.000 2.588 75 F HA 0.704 5.231 4.527 -0.000 0.000 0.314 75 F C -1.366 174.454 175.800 0.033 0.000 1.134 75 F CA -1.194 56.821 58.000 0.024 0.000 0.961 75 F CB 0.746 39.759 39.000 0.022 0.000 1.239 75 F HN 0.192 nan 8.300 nan 0.000 0.448 76 V N 1.706 121.689 119.914 0.116 0.000 2.617 76 V HA 0.791 4.911 4.120 -0.000 0.000 0.298 76 V C -1.268 174.903 176.094 0.128 0.000 1.048 76 V CA 0.056 62.389 62.300 0.054 0.000 0.964 76 V CB 1.759 33.597 31.823 0.026 0.000 1.004 76 V HN 0.916 nan 8.190 nan 0.000 0.466 77 D N 2.688 123.158 120.400 0.116 0.000 2.732 77 D HA 0.412 5.052 4.640 -0.000 0.000 0.229 77 D C -1.130 175.225 176.300 0.093 0.000 1.152 77 D CA -0.536 53.550 54.000 0.144 0.000 0.854 77 D CB 1.534 42.458 40.800 0.207 0.000 1.590 77 D HN 0.720 nan 8.370 nan 0.000 0.468 78 E N 0.590 120.831 120.200 0.068 0.000 2.376 78 E HA 0.419 4.769 4.350 -0.000 0.000 0.266 78 E C 0.309 176.906 176.600 -0.005 0.000 1.009 78 E CA -0.159 56.246 56.400 0.008 0.000 0.902 78 E CB 0.922 30.631 29.700 0.014 0.000 0.972 78 E HN 0.485 nan 8.360 nan 0.000 0.439 79 G N 3.448 112.149 108.800 -0.165 0.000 2.736 79 G HA2 0.343 4.303 3.960 -0.000 0.000 0.229 79 G HA3 0.343 4.303 3.960 -0.000 0.000 0.229 79 G C -2.294 172.537 174.900 -0.116 0.000 1.380 79 G CA -0.877 44.062 45.100 -0.269 0.000 1.040 79 G HN 0.411 nan 8.290 nan 0.000 0.568 80 P HA 0.229 nan 4.420 nan 0.000 0.279 80 P C -0.355 176.890 177.300 -0.091 0.000 1.318 80 P CA -0.004 63.044 63.100 -0.087 0.000 0.819 80 P CB 0.967 32.592 31.700 -0.125 0.000 0.927 81 S N 4.431 120.095 115.700 -0.059 0.000 2.516 81 S HA 0.208 4.678 4.470 -0.000 0.000 0.282 81 S C 0.677 175.251 174.600 -0.044 0.000 1.286 81 S CA -0.205 57.964 58.200 -0.051 0.000 1.066 81 S CB -0.092 63.088 63.200 -0.034 0.000 0.884 81 S HN 0.391 nan 8.310 nan 0.000 0.491 82 M N 4.569 124.142 119.600 -0.045 0.000 2.144 82 M HA 0.258 4.738 4.480 -0.000 0.000 0.356 82 M C -0.109 176.176 176.300 -0.025 0.000 1.217 82 M CA -0.711 54.568 55.300 -0.036 0.000 1.087 82 M CB 0.736 33.313 32.600 -0.037 0.000 1.609 82 M HN 0.297 nan 8.290 nan 0.000 0.467 83 K N 3.664 124.053 120.400 -0.019 0.000 2.297 83 K HA 0.491 4.811 4.320 -0.000 0.000 0.286 83 K C -0.440 176.153 176.600 -0.011 0.000 1.053 83 K CA -0.193 56.086 56.287 -0.014 0.000 0.940 83 K CB 1.083 33.577 32.500 -0.010 0.000 1.019 83 K HN 0.588 nan 8.250 nan 0.000 0.475 84 R N 1.303 121.797 120.500 -0.011 0.000 2.869 84 R HA 0.580 4.920 4.340 -0.000 0.000 0.263 84 R C -1.133 175.163 176.300 -0.007 0.000 1.066 84 R CA -0.766 55.328 56.100 -0.009 0.000 0.960 84 R CB 1.000 31.294 30.300 -0.010 0.000 1.221 84 R HN 0.603 nan 8.270 nan 0.000 0.474 85 I N -1.008 119.558 120.570 -0.006 0.000 2.582 85 I HA 0.554 4.724 4.170 -0.000 0.000 0.292 85 I C -1.017 175.098 176.117 -0.005 0.000 1.066 85 I CA -0.767 60.530 61.300 -0.005 0.000 1.053 85 I CB 2.068 40.065 38.000 -0.004 0.000 1.241 85 I HN 0.268 nan 8.210 nan 0.000 0.421 86 M N 6.781 126.378 119.600 -0.005 0.000 2.053 86 M HA 0.463 4.943 4.480 -0.000 0.000 0.297 86 M C -2.782 173.516 176.300 -0.003 0.000 0.921 86 M CA -2.508 52.789 55.300 -0.004 0.000 0.918 86 M CB 2.212 34.809 32.600 -0.005 0.000 1.499 86 M HN 0.439 nan 8.290 nan 0.000 0.422 87 P HA 0.204 nan 4.420 nan 0.000 0.269 87 P C -0.595 176.704 177.300 -0.002 0.000 1.252 87 P CA 0.141 63.239 63.100 -0.002 0.000 0.780 87 P CB 0.824 32.523 31.700 -0.002 0.000 0.829 88 R N 2.596 123.095 120.500 -0.002 0.000 2.730 88 R HA 0.680 5.020 4.340 -0.000 0.000 0.228 88 R C 0.254 176.552 176.300 -0.002 0.000 1.312 88 R CA -0.803 55.295 56.100 -0.002 0.000 1.093 88 R CB 0.754 31.052 30.300 -0.003 0.000 1.583 88 R HN 0.466 nan 8.270 nan 0.000 0.535 89 A N 0.962 123.781 122.820 -0.002 0.000 2.520 89 A HA 0.114 4.434 4.320 -0.000 0.000 0.235 89 A C -0.238 177.345 177.584 -0.001 0.000 1.065 89 A CA 0.479 52.515 52.037 -0.002 0.000 0.764 89 A CB -0.069 18.930 19.000 -0.002 0.000 1.002 89 A HN 0.826 nan 8.150 nan 0.000 0.502 90 K N -0.014 120.385 120.400 -0.001 0.000 3.341 90 K HA -0.200 4.120 4.320 -0.000 0.000 0.305 90 K C 0.742 177.342 176.600 -0.001 0.000 1.270 90 K CA 1.013 57.299 56.287 -0.001 0.000 0.897 90 K CB -2.100 30.399 32.500 -0.001 0.000 1.264 90 K HN 2.486 nan 8.250 nan 0.000 0.468 91 G N 0.642 109.441 108.800 -0.001 0.000 2.248 91 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.263 91 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.263 91 G C -0.394 174.505 174.900 -0.001 0.000 1.082 91 G CA 0.473 45.573 45.100 -0.001 0.000 0.863 91 G HN 0.312 nan 8.290 nan 0.000 0.495 92 R N -0.289 120.210 120.500 -0.002 0.000 2.494 92 R HA 0.716 5.056 4.340 -0.000 0.000 0.305 92 R C 0.194 176.493 176.300 -0.002 0.000 0.959 92 R CA -0.010 56.089 56.100 -0.002 0.000 0.864 92 R CB 1.898 32.197 30.300 -0.002 0.000 1.159 92 R HN 0.584 nan 8.270 nan 0.000 0.446 93 A N 2.839 125.657 122.820 -0.002 0.000 2.292 93 A HA 0.419 4.739 4.320 -0.000 0.000 0.319 93 A C -0.782 176.801 177.584 -0.003 0.000 1.206 93 A CA -0.675 51.361 52.037 -0.003 0.000 0.835 93 A CB 0.695 19.693 19.000 -0.003 0.000 1.164 93 A HN 0.637 nan 8.150 nan 0.000 0.505 94 D N -0.073 120.324 120.400 -0.004 0.000 2.529 94 D HA 0.512 5.152 4.640 -0.000 0.000 0.273 94 D C 1.185 177.482 176.300 -0.005 0.000 1.197 94 D CA -0.387 53.611 54.000 -0.004 0.000 1.070 94 D CB 0.674 41.471 40.800 -0.004 0.000 1.134 94 D HN 0.488 nan 8.370 nan 0.000 0.590 95 R N 0.098 120.595 120.500 -0.006 0.000 2.146 95 R HA 0.285 4.625 4.340 -0.000 0.000 0.206 95 R C 0.504 176.799 176.300 -0.008 0.000 1.049 95 R CA 0.017 56.114 56.100 -0.007 0.000 1.029 95 R CB -0.257 30.039 30.300 -0.007 0.000 0.949 95 R HN 0.573 nan 8.270 nan 0.000 0.471 96 I N 2.596 123.161 120.570 -0.009 0.000 4.981 96 I HA -0.227 3.943 4.170 -0.000 0.000 0.126 96 I C -1.247 174.862 176.117 -0.013 0.000 1.245 96 I CA -0.199 61.095 61.300 -0.010 0.000 2.651 96 I CB -0.065 37.929 38.000 -0.009 0.000 2.094 96 I HN 0.054 nan 8.210 nan 0.000 0.323 97 L N 6.579 127.794 121.223 -0.014 0.000 2.499 97 L HA 0.074 4.414 4.340 -0.000 0.000 0.273 97 L C 0.962 177.818 176.870 -0.023 0.000 1.195 97 L CA 0.842 55.671 54.840 -0.018 0.000 0.882 97 L CB 0.455 42.503 42.059 -0.019 0.000 1.133 97 L HN 0.458 nan 8.230 nan 0.000 0.483 98 K N 4.880 125.264 120.400 -0.027 0.000 2.360 98 K HA 0.299 4.619 4.320 -0.000 0.000 0.235 98 K C 0.038 176.611 176.600 -0.045 0.000 1.077 98 K CA -0.506 55.762 56.287 -0.032 0.000 1.035 98 K CB 0.776 33.259 32.500 -0.028 0.000 1.623 98 K HN 0.462 nan 8.250 nan 0.000 0.462 99 R N 0.419 120.891 120.500 -0.046 0.000 2.827 99 R HA 0.039 4.379 4.340 -0.000 0.000 0.269 99 R C 1.256 177.507 176.300 -0.081 0.000 1.048 99 R CA 0.454 56.517 56.100 -0.061 0.000 1.173 99 R CB 0.357 30.626 30.300 -0.051 0.000 1.070 99 R HN 0.565 nan 8.270 nan 0.000 0.498 100 T N -2.576 111.910 114.554 -0.114 0.000 2.602 100 T HA 0.678 5.028 4.350 -0.000 0.000 0.235 100 T C -0.366 174.226 174.700 -0.179 0.000 0.882 100 T CA -0.174 61.834 62.100 -0.152 0.000 1.123 100 T CB 1.265 70.011 68.868 -0.204 0.000 1.662 100 T HN 0.692 nan 8.240 nan 0.000 0.536 101 S N -0.665 114.873 115.700 -0.269 0.000 2.622 101 S HA 0.396 4.866 4.470 -0.000 0.000 0.275 101 S C -2.073 172.325 174.600 -0.336 0.000 1.112 101 S CA -1.034 57.014 58.200 -0.253 0.000 0.837 101 S CB 0.748 63.867 63.200 -0.135 0.000 1.082 101 S HN 0.946 nan 8.310 nan 0.000 0.456 102 H N 1.131 120.206 119.070 0.008 0.000 2.786 102 H HA 0.444 5.000 4.556 0.000 0.000 0.284 102 H C -0.909 174.403 175.328 -0.027 0.000 1.104 102 H CA -0.607 55.454 56.048 0.022 0.000 1.339 102 H CB 0.584 30.366 29.762 0.032 0.000 1.427 102 H HN 0.501 nan 8.280 nan 0.000 0.497 103 I N 3.127 123.745 120.570 0.080 0.000 2.483 103 I HA -0.027 4.143 4.170 -0.000 0.000 0.291 103 I C 0.747 176.823 176.117 -0.069 0.000 1.112 103 I CA 0.536 61.829 61.300 -0.012 0.000 1.350 103 I CB 0.151 38.147 38.000 -0.008 0.000 1.419 103 I HN 0.298 nan 8.210 nan 0.000 0.523 104 T N 5.945 120.351 114.554 -0.246 0.000 2.767 104 T HA 0.661 5.011 4.350 -0.000 0.000 0.284 104 T C -0.172 174.272 174.700 -0.427 0.000 0.973 104 T CA -0.512 61.346 62.100 -0.404 0.000 0.996 104 T CB 1.268 69.688 68.868 -0.747 0.000 0.927 104 T HN 0.175 nan 8.240 nan 0.000 0.456 105 V N 3.566 123.341 119.914 -0.232 0.000 2.789 105 V HA 0.651 4.771 4.120 -0.000 0.000 0.311 105 V C -0.742 175.314 176.094 -0.063 0.000 1.073 105 V CA -0.769 61.455 62.300 -0.128 0.000 0.921 105 V CB 2.359 34.145 31.823 -0.062 0.000 1.009 105 V HN 0.702 nan 8.190 nan 0.000 0.426 106 V N 4.193 124.104 119.914 -0.006 0.000 2.569 106 V HA 0.537 4.657 4.120 -0.000 0.000 0.301 106 V C -0.715 175.400 176.094 0.035 0.000 1.044 106 V CA -0.663 61.654 62.300 0.029 0.000 0.874 106 V CB 2.033 33.902 31.823 0.077 0.000 1.002 106 V HN 0.651 nan 8.190 nan 0.000 0.424 107 V N 4.477 124.407 119.914 0.026 0.000 2.380 107 V HA 0.668 4.788 4.120 -0.000 0.000 0.286 107 V C 0.051 176.159 176.094 0.025 0.000 1.015 107 V CA 0.333 62.649 62.300 0.025 0.000 0.834 107 V CB 1.631 33.465 31.823 0.019 0.000 1.009 107 V HN 0.933 nan 8.190 nan 0.000 0.428 108 S N 3.252 118.968 115.700 0.027 0.000 2.623 108 S HA 0.339 4.809 4.470 -0.000 0.000 0.278 108 S C 1.020 175.632 174.600 0.019 0.000 1.148 108 S CA 0.390 58.604 58.200 0.024 0.000 1.028 108 S CB 1.472 64.687 63.200 0.026 0.000 1.145 108 S HN 1.049 nan 8.310 nan 0.000 0.523 109 D N -0.522 119.888 120.400 0.017 0.000 2.305 109 D HA 0.122 4.762 4.640 -0.000 0.000 0.206 109 D C 0.893 177.201 176.300 0.013 0.000 0.974 109 D CA 0.372 54.380 54.000 0.014 0.000 0.871 109 D CB 0.265 41.072 40.800 0.012 0.000 0.947 109 D HN 0.247 nan 8.370 nan 0.000 0.516 110 R N 0.000 120.509 120.500 0.014 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