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 2qoz_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 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 0.682 120.887 120.200 0.010 0.000 2.079 2 E HA 0.046 4.396 4.350 0.000 0.000 0.191 2 E C 0.180 176.790 176.600 0.017 0.000 0.961 2 E CA 1.229 57.639 56.400 0.016 0.000 0.823 2 E CB 0.116 29.828 29.700 0.019 0.000 0.789 2 E HN 0.874 nan 8.360 nan 0.000 0.459 3 T N 1.946 116.506 114.554 0.011 0.000 1.466 3 T HA -0.168 4.182 4.350 0.000 0.000 0.655 3 T C 0.019 174.728 174.700 0.016 0.000 0.958 3 T CA 0.226 62.331 62.100 0.009 0.000 3.476 3 T CB -1.513 67.359 68.868 0.006 0.000 1.980 3 T HN 0.181 nan 8.240 nan 0.000 0.368 4 I N 2.124 122.704 120.570 0.016 0.000 3.204 4 I HA 1.000 5.170 4.170 0.000 0.000 0.313 4 I C 0.090 176.211 176.117 0.006 0.000 1.082 4 I CA -0.854 60.457 61.300 0.019 0.000 1.033 4 I CB 1.920 39.938 38.000 0.030 0.000 1.304 4 I HN 0.839 nan 8.210 nan 0.000 0.536 5 A N 1.864 124.683 122.820 -0.001 0.000 2.491 5 A HA 0.718 5.038 4.320 0.000 0.000 0.293 5 A C -1.102 176.467 177.584 -0.024 0.000 1.047 5 A CA -0.847 51.184 52.037 -0.010 0.000 0.735 5 A CB 1.093 20.093 19.000 -0.000 0.000 1.281 5 A HN 0.787 nan 8.150 nan 0.000 0.398 6 K N 1.993 122.374 120.400 -0.031 0.000 2.375 6 K HA 0.588 4.908 4.320 0.000 0.000 0.249 6 K C -1.326 175.281 176.600 0.013 0.000 0.942 6 K CA -0.866 55.399 56.287 -0.038 0.000 0.806 6 K CB 2.124 34.576 32.500 -0.080 0.000 1.227 6 K HN 0.648 nan 8.250 nan 0.000 0.430 7 H N 3.120 122.158 119.070 -0.054 0.000 2.572 7 H HA 0.241 4.797 4.556 0.000 0.000 0.248 7 H C -0.782 174.565 175.328 0.032 0.000 1.397 7 H CA -0.589 55.453 56.048 -0.011 0.000 1.319 7 H CB 0.265 30.023 29.762 -0.008 0.000 1.452 7 H HN 0.511 nan 8.280 nan 0.000 0.535 8 R N 2.434 123.043 120.500 0.182 0.000 2.590 8 R HA 0.056 4.396 4.340 0.000 0.000 0.274 8 R C -0.042 176.521 176.300 0.437 0.000 1.061 8 R CA -0.113 56.093 56.100 0.176 0.000 1.081 8 R CB 0.301 30.534 30.300 -0.111 0.000 0.984 8 R HN 0.703 nan 8.270 nan 0.000 0.448 9 H N -1.141 118.243 119.070 0.523 0.000 2.847 9 H HA -0.151 4.405 4.556 0.000 0.000 0.336 9 H C -0.621 174.817 175.328 0.183 0.000 1.221 9 H CA 0.452 56.652 56.048 0.252 0.000 1.162 9 H CB -1.176 28.701 29.762 0.191 0.000 1.566 9 H HN 0.781 nan 8.280 nan 0.000 0.430 10 A N 2.939 125.823 122.820 0.106 0.000 2.457 10 A HA 0.174 4.494 4.320 0.000 0.000 0.298 10 A C 1.220 178.785 177.584 -0.032 0.000 1.288 10 A CA -0.425 51.551 52.037 -0.101 0.000 0.956 10 A CB 0.141 18.976 19.000 -0.276 0.000 1.135 10 A HN 0.327 nan 8.150 nan 0.000 0.535 11 R N 2.472 122.991 120.500 0.032 0.000 4.874 11 R HA 0.026 4.366 4.340 0.000 0.000 0.173 11 R C 0.672 176.965 176.300 -0.011 0.000 2.034 11 R CA 0.792 56.908 56.100 0.028 0.000 1.630 11 R CB -0.739 29.592 30.300 0.052 0.000 1.372 11 R HN 0.769 nan 8.270 nan 0.000 0.843 12 S N -1.325 114.352 115.700 -0.039 0.000 4.098 12 S HA 0.183 4.653 4.470 0.000 0.000 0.193 12 S C 0.523 175.099 174.600 -0.041 0.000 1.049 12 S CA 0.669 58.842 58.200 -0.045 0.000 1.034 12 S CB 0.310 63.466 63.200 -0.072 0.000 1.380 12 S HN 0.532 nan 8.310 nan 0.000 0.629 13 S N -0.159 115.507 115.700 -0.057 0.000 3.178 13 S HA 0.781 5.251 4.470 0.000 0.000 0.300 13 S C 0.257 174.817 174.600 -0.067 0.000 1.242 13 S CA 0.371 58.541 58.200 -0.051 0.000 1.291 13 S CB 0.438 63.615 63.200 -0.038 0.000 1.484 13 S HN 1.382 nan 8.310 nan 0.000 0.468 14 A N 0.802 123.590 122.820 -0.054 0.000 1.748 14 A HA 0.378 4.699 4.320 0.000 0.000 0.171 14 A C 1.716 179.279 177.584 -0.035 0.000 1.736 14 A CA 0.859 52.863 52.037 -0.057 0.000 1.179 14 A CB -1.070 17.896 19.000 -0.057 0.000 0.961 14 A HN 0.988 nan 8.150 nan 0.000 0.653 15 Q N 0.514 120.300 119.800 -0.024 0.000 2.515 15 Q HA 0.089 4.429 4.340 0.000 0.000 0.212 15 Q C 1.014 177.006 176.000 -0.013 0.000 0.970 15 Q CA 1.416 57.211 55.803 -0.013 0.000 0.941 15 Q CB -0.167 28.565 28.738 -0.009 0.000 0.998 15 Q HN 0.614 nan 8.270 nan 0.000 0.518 16 K N 0.010 120.398 120.400 -0.020 0.000 2.334 16 K HA 0.077 4.397 4.320 0.000 0.000 0.195 16 K C 1.710 178.297 176.600 -0.021 0.000 1.045 16 K CA 0.643 56.919 56.287 -0.018 0.000 1.004 16 K CB 0.586 33.074 32.500 -0.020 0.000 0.837 16 K HN 0.044 nan 8.250 nan 0.000 0.510 17 V N 2.499 122.395 119.914 -0.031 0.000 2.331 17 V HA -0.133 3.987 4.120 0.000 0.000 0.242 17 V C 2.028 178.110 176.094 -0.020 0.000 1.034 17 V CA 1.265 63.543 62.300 -0.037 0.000 1.027 17 V CB -0.491 31.295 31.823 -0.062 0.000 0.667 17 V HN 0.328 nan 8.190 nan 0.000 0.457 18 R N 0.731 121.225 120.500 -0.011 0.000 2.362 18 R HA -0.032 4.308 4.340 0.000 0.000 0.204 18 R C 1.543 177.850 176.300 0.011 0.000 1.088 18 R CA 0.769 56.876 56.100 0.011 0.000 1.121 18 R CB -0.387 29.926 30.300 0.022 0.000 0.954 18 R HN 0.448 nan 8.270 nan 0.000 0.478 19 L N -0.638 120.587 121.223 0.003 0.000 2.470 19 L HA 0.121 4.461 4.340 0.000 0.000 0.219 19 L C 1.705 178.579 176.870 0.007 0.000 1.071 19 L CA 0.564 55.407 54.840 0.005 0.000 0.850 19 L CB 0.662 42.721 42.059 -0.000 0.000 1.040 19 L HN 0.077 nan 8.230 nan 0.000 0.475 20 V N -0.736 119.180 119.914 0.004 0.000 3.212 20 V HA 0.315 4.435 4.120 0.000 0.000 0.244 20 V C 1.923 178.023 176.094 0.011 0.000 1.151 20 V CA 0.827 63.131 62.300 0.007 0.000 1.119 20 V CB 0.504 32.327 31.823 0.001 0.000 0.838 20 V HN 0.339 nan 8.190 nan 0.000 0.470 21 A N -0.079 122.747 122.820 0.010 0.000 2.223 21 A HA 0.012 4.332 4.320 0.000 0.000 0.222 21 A C 1.052 178.657 177.584 0.034 0.000 1.317 21 A CA 1.289 53.338 52.037 0.019 0.000 0.985 21 A CB -0.684 18.325 19.000 0.016 0.000 0.858 21 A HN 0.692 nan 8.150 nan 0.000 0.496 22 D N -0.945 119.472 120.400 0.028 0.000 2.470 22 D HA 0.093 4.733 4.640 0.000 0.000 0.238 22 D C 1.558 177.874 176.300 0.026 0.000 1.054 22 D CA 0.139 54.157 54.000 0.030 0.000 0.896 22 D CB -0.057 40.758 40.800 0.024 0.000 1.118 22 D HN 0.420 nan 8.370 nan 0.000 0.497 23 L N 0.365 121.602 121.223 0.023 0.000 2.291 23 L HA 0.071 4.411 4.340 0.000 0.000 0.214 23 L C 1.876 178.761 176.870 0.025 0.000 1.120 23 L CA 0.661 55.515 54.840 0.023 0.000 0.799 23 L CB -0.285 41.788 42.059 0.024 0.000 0.925 23 L HN 0.048 nan 8.230 nan 0.000 0.446 24 I N -0.640 119.946 120.570 0.026 0.000 2.272 24 I HA -0.102 4.068 4.170 0.000 0.000 0.235 24 I C 1.429 177.564 176.117 0.031 0.000 1.071 24 I CA -0.000 61.316 61.300 0.028 0.000 1.374 24 I CB -0.075 37.941 38.000 0.027 0.000 1.121 24 I HN 0.092 nan 8.210 nan 0.000 0.420 25 R N 1.654 122.177 120.500 0.039 0.000 3.958 25 R HA -0.209 4.131 4.340 0.000 0.000 0.186 25 R C 0.813 177.133 176.300 0.032 0.000 0.520 25 R CA 0.983 57.109 56.100 0.044 0.000 0.917 25 R CB -0.597 29.732 30.300 0.048 0.000 1.014 25 R HN 0.736 nan 8.270 nan 0.000 0.296 26 G N 3.776 112.594 108.800 0.031 0.000 5.219 26 G HA2 -0.325 3.635 3.960 0.000 0.000 0.267 26 G HA3 -0.325 3.635 3.960 0.000 0.000 0.267 26 G C -0.651 174.263 174.900 0.022 0.000 1.495 26 G CA 0.062 45.176 45.100 0.024 0.000 0.988 26 G HN 0.585 nan 8.290 nan 0.000 0.707 27 K N 2.777 123.190 120.400 0.021 0.000 2.110 27 K HA -0.038 4.282 4.320 0.000 0.000 0.246 27 K C 1.335 177.947 176.600 0.020 0.000 1.338 27 K CA 1.296 57.596 56.287 0.020 0.000 1.363 27 K CB -0.389 32.124 32.500 0.021 0.000 0.786 27 K HN 0.687 nan 8.250 nan 0.000 0.466 28 K N -0.374 120.037 120.400 0.019 0.000 2.076 28 K HA -0.304 4.016 4.320 0.000 0.000 0.110 28 K C 1.315 177.927 176.600 0.019 0.000 1.313 28 K CA 1.661 57.959 56.287 0.018 0.000 0.536 28 K CB -1.249 31.262 32.500 0.017 0.000 0.519 28 K HN 0.326 nan 8.250 nan 0.000 0.982 29 V N -2.079 117.845 119.914 0.018 0.000 4.060 29 V HA -0.066 4.054 4.120 0.000 0.000 0.170 29 V C 2.007 178.111 176.094 0.016 0.000 1.358 29 V CA 1.046 63.356 62.300 0.017 0.000 1.213 29 V CB 0.199 32.032 31.823 0.016 0.000 1.269 29 V HN 0.633 nan 8.190 nan 0.000 0.591 30 S N 0.445 116.154 115.700 0.015 0.000 2.359 30 S HA -0.288 4.182 4.470 0.000 0.000 0.223 30 S C 1.825 176.437 174.600 0.020 0.000 1.039 30 S CA 1.935 60.144 58.200 0.015 0.000 1.042 30 S CB -0.317 62.893 63.200 0.016 0.000 0.915 30 S HN 0.465 nan 8.310 nan 0.000 0.439 31 Q N 0.915 120.730 119.800 0.024 0.000 2.050 31 Q HA 0.007 4.347 4.340 0.000 0.000 0.202 31 Q C 2.617 178.635 176.000 0.031 0.000 0.980 31 Q CA 1.558 57.379 55.803 0.031 0.000 0.840 31 Q CB -0.812 27.943 28.738 0.028 0.000 0.898 31 Q HN 0.566 nan 8.270 nan 0.000 0.424 32 A N 0.800 123.635 122.820 0.025 0.000 1.948 32 A HA -0.194 4.126 4.320 0.000 0.000 0.220 32 A C 2.151 179.747 177.584 0.019 0.000 1.177 32 A CA 1.384 53.435 52.037 0.024 0.000 0.636 32 A CB -0.721 18.291 19.000 0.021 0.000 0.815 32 A HN 0.388 nan 8.150 nan 0.000 0.449 33 L N -1.010 120.220 121.223 0.013 0.000 2.131 33 L HA -0.098 4.242 4.340 0.000 0.000 0.206 33 L C 1.665 178.530 176.870 -0.009 0.000 1.087 33 L CA 1.343 56.182 54.840 -0.003 0.000 0.767 33 L CB -0.293 41.761 42.059 -0.007 0.000 0.917 33 L HN 0.257 nan 8.230 nan 0.000 0.441 34 D N 0.050 120.460 120.400 0.017 0.000 2.221 34 D HA -0.206 4.434 4.640 0.000 0.000 0.204 34 D C 2.121 178.475 176.300 0.091 0.000 0.982 34 D CA 1.097 55.128 54.000 0.051 0.000 0.857 34 D CB 0.043 40.896 40.800 0.088 0.000 0.934 34 D HN 0.273 nan 8.370 nan 0.000 0.475 35 I N 0.171 120.782 120.570 0.067 0.000 2.094 35 I HA -0.201 3.969 4.170 0.000 0.000 0.234 35 I C 2.305 178.455 176.117 0.055 0.000 1.063 35 I CA 0.612 61.960 61.300 0.080 0.000 1.328 35 I CB -1.222 36.808 38.000 0.051 0.000 1.058 35 I HN 0.017 nan 8.210 nan 0.000 0.400 36 L N 0.982 122.212 121.223 0.012 0.000 2.010 36 L HA -0.265 4.075 4.340 0.000 0.000 0.219 36 L C 2.805 179.638 176.870 -0.060 0.000 1.077 36 L CA 2.703 57.535 54.840 -0.013 0.000 0.773 36 L CB -2.092 39.954 42.059 -0.022 0.000 0.892 36 L HN 0.482 nan 8.230 nan 0.000 0.436 37 T N -4.113 110.355 114.554 -0.143 0.000 2.918 37 T HA -0.265 4.085 4.350 0.000 0.000 0.271 37 T C 0.819 175.217 174.700 -0.503 0.000 1.104 37 T CA 1.322 63.215 62.100 -0.345 0.000 1.114 37 T CB -0.610 67.965 68.868 -0.489 0.000 0.855 37 T HN 0.404 nan 8.240 nan 0.000 0.518 38 Y N 1.165 121.467 120.300 0.004 0.000 2.517 38 Y HA 0.372 4.922 4.550 -0.000 0.000 0.330 38 Y C -0.184 175.718 175.900 0.003 0.000 0.917 38 Y CA -1.132 56.969 58.100 0.003 0.000 1.131 38 Y CB 0.929 39.391 38.460 0.003 0.000 1.175 38 Y HN 0.095 nan 8.280 nan 0.000 0.620 39 T N 0.063 114.680 114.554 0.105 0.000 3.103 39 T HA 0.068 4.418 4.350 0.000 0.000 0.352 39 T C -0.402 174.324 174.700 0.043 0.000 1.048 39 T CA -1.026 61.115 62.100 0.067 0.000 1.175 39 T CB -0.107 68.787 68.868 0.043 0.000 1.029 39 T HN 0.360 nan 8.240 nan 0.000 0.498 40 N N 2.686 121.414 118.700 0.047 0.000 2.736 40 N HA 0.071 4.811 4.740 0.000 0.000 0.307 40 N C -0.481 175.039 175.510 0.018 0.000 1.212 40 N CA -0.063 53.006 53.050 0.032 0.000 1.158 40 N CB -0.159 38.348 38.487 0.034 0.000 1.460 40 N HN 0.521 nan 8.380 nan 0.000 0.514 41 K N 0.574 120.981 120.400 0.011 0.000 2.571 41 K HA 0.067 4.387 4.320 0.000 0.000 0.252 41 K C 0.254 176.851 176.600 -0.005 0.000 0.956 41 K CA -0.817 55.472 56.287 0.003 0.000 0.822 41 K CB 2.136 34.638 32.500 0.003 0.000 1.286 41 K HN 0.065 nan 8.250 nan 0.000 0.439 42 K N 2.372 122.767 120.400 -0.008 0.000 2.056 42 K HA -0.316 4.004 4.320 0.000 0.000 0.225 42 K C 1.615 178.201 176.600 -0.024 0.000 1.053 42 K CA 2.799 59.077 56.287 -0.015 0.000 0.966 42 K CB -0.493 31.997 32.500 -0.017 0.000 0.735 42 K HN 0.749 nan 8.250 nan 0.000 0.455 43 A N 0.144 122.947 122.820 -0.030 0.000 2.093 43 A HA -0.163 4.157 4.320 0.000 0.000 0.222 43 A C 2.244 179.808 177.584 -0.033 0.000 1.162 43 A CA 2.429 54.441 52.037 -0.041 0.000 0.655 43 A CB -1.147 17.831 19.000 -0.037 0.000 0.805 43 A HN 0.621 nan 8.150 nan 0.000 0.461 44 A N 0.111 122.919 122.820 -0.020 0.000 1.829 44 A HA -0.061 4.259 4.320 0.000 0.000 0.216 44 A C 2.341 179.914 177.584 -0.018 0.000 1.207 44 A CA 2.848 54.876 52.037 -0.016 0.000 0.622 44 A CB -1.578 17.416 19.000 -0.011 0.000 0.846 44 A HN 1.262 nan 8.150 nan 0.000 0.447 45 V N -0.682 119.222 119.914 -0.017 0.000 2.357 45 V HA -0.356 3.764 4.120 0.000 0.000 0.257 45 V C 2.285 178.379 176.094 0.000 0.000 1.082 45 V CA 2.367 64.661 62.300 -0.011 0.000 1.078 45 V CB -1.568 30.251 31.823 -0.006 0.000 0.663 45 V HN 0.500 nan 8.190 nan 0.000 0.455 46 L N 1.033 122.248 121.223 -0.014 0.000 1.921 46 L HA -0.118 4.222 4.340 0.000 0.000 0.219 46 L C 2.835 179.707 176.870 0.003 0.000 1.081 46 L CA 2.276 57.102 54.840 -0.022 0.000 0.771 46 L CB -1.403 40.583 42.059 -0.121 0.000 0.888 46 L HN 0.453 nan 8.230 nan 0.000 0.433 47 V N -1.094 118.805 119.914 -0.025 0.000 2.453 47 V HA -0.305 3.815 4.120 0.000 0.000 0.252 47 V C 2.596 178.693 176.094 0.005 0.000 1.068 47 V CA 2.288 64.582 62.300 -0.010 0.000 1.070 47 V CB -0.904 30.910 31.823 -0.017 0.000 0.664 47 V HN 0.481 nan 8.190 nan 0.000 0.461 48 K N 1.168 121.568 120.400 0.000 0.000 2.009 48 K HA -0.191 4.129 4.320 0.000 0.000 0.210 48 K C 2.220 178.825 176.600 0.008 0.000 1.049 48 K CA 2.243 58.529 56.287 -0.003 0.000 0.929 48 K CB -0.518 31.974 32.500 -0.014 0.000 0.714 48 K HN 0.542 nan 8.250 nan 0.000 0.440 49 K N -0.138 120.276 120.400 0.023 0.000 2.001 49 K HA -0.070 4.250 4.320 0.000 0.000 0.208 49 K C 1.969 178.591 176.600 0.037 0.000 1.048 49 K CA 1.546 57.852 56.287 0.032 0.000 0.932 49 K CB -0.235 32.299 32.500 0.056 0.000 0.715 49 K HN 0.006 nan 8.250 nan 0.000 0.437 50 V N 1.886 121.836 119.914 0.060 0.000 2.453 50 V HA -0.261 3.859 4.120 0.000 0.000 0.252 50 V C 2.184 178.293 176.094 0.024 0.000 1.068 50 V CA 1.452 63.783 62.300 0.052 0.000 1.070 50 V CB -0.520 31.341 31.823 0.063 0.000 0.664 50 V HN 0.265 nan 8.190 nan 0.000 0.461 51 L N 1.321 122.556 121.223 0.019 0.000 2.034 51 L HA -0.097 4.243 4.340 0.000 0.000 0.203 51 L C 2.481 179.357 176.870 0.012 0.000 1.074 51 L CA 2.170 57.018 54.840 0.013 0.000 0.748 51 L CB -0.799 41.266 42.059 0.010 0.000 0.905 51 L HN 0.605 nan 8.230 nan 0.000 0.439 52 E N -1.793 118.412 120.200 0.008 0.000 2.520 52 E HA -0.099 4.251 4.350 0.000 0.000 0.201 52 E C 1.557 178.162 176.600 0.008 0.000 1.122 52 E CA 0.769 57.172 56.400 0.006 0.000 0.896 52 E CB -0.154 29.546 29.700 -0.001 0.000 0.891 52 E HN 0.384 nan 8.360 nan 0.000 0.533 53 S N -0.739 114.968 115.700 0.011 0.000 2.527 53 S HA 0.283 4.753 4.470 0.000 0.000 0.227 53 S C 1.767 176.375 174.600 0.013 0.000 1.059 53 S CA 0.376 58.581 58.200 0.009 0.000 0.919 53 S CB 0.253 63.456 63.200 0.006 0.000 0.805 53 S HN 0.448 nan 8.310 nan 0.000 0.500 54 A N 0.971 123.799 122.820 0.013 0.000 1.911 54 A HA 0.205 4.525 4.320 0.000 0.000 0.212 54 A C 1.830 179.425 177.584 0.018 0.000 1.189 54 A CA 0.654 52.699 52.037 0.015 0.000 0.639 54 A CB -0.628 18.381 19.000 0.015 0.000 0.839 54 A HN 0.469 nan 8.150 nan 0.000 0.449 55 I N 0.199 120.780 120.570 0.017 0.000 2.423 55 I HA -0.210 3.960 4.170 0.000 0.000 0.254 55 I C 2.487 178.617 176.117 0.023 0.000 1.151 55 I CA 1.011 62.321 61.300 0.018 0.000 1.421 55 I CB -0.274 37.734 38.000 0.014 0.000 1.079 55 I HN 0.319 nan 8.210 nan 0.000 0.431 56 A N 0.222 123.057 122.820 0.025 0.000 1.840 56 A HA -0.204 4.116 4.320 0.000 0.000 0.214 56 A C 2.080 179.699 177.584 0.058 0.000 1.198 56 A CA 1.924 53.983 52.037 0.037 0.000 0.608 56 A CB -1.118 17.901 19.000 0.030 0.000 0.839 56 A HN 0.570 nan 8.150 nan 0.000 0.443 57 N N 0.488 119.216 118.700 0.048 0.000 2.430 57 N HA -0.085 4.655 4.740 0.000 0.000 0.186 57 N C 1.668 177.194 175.510 0.027 0.000 1.032 57 N CA 0.731 53.806 53.050 0.041 0.000 0.893 57 N CB -0.194 38.304 38.487 0.020 0.000 0.957 57 N HN 0.533 nan 8.380 nan 0.000 0.442 58 A N 1.111 123.948 122.820 0.028 0.000 1.968 58 A HA -0.102 4.218 4.320 0.000 0.000 0.217 58 A C 2.041 179.641 177.584 0.027 0.000 1.169 58 A CA 1.021 53.071 52.037 0.022 0.000 0.638 58 A CB 0.064 19.076 19.000 0.020 0.000 0.812 58 A HN 0.135 nan 8.150 nan 0.000 0.446 59 E N -0.578 119.649 120.200 0.045 0.000 2.034 59 E HA 0.031 4.381 4.350 0.000 0.000 0.192 59 E C 0.901 177.556 176.600 0.091 0.000 0.963 59 E CA 0.099 56.533 56.400 0.058 0.000 0.831 59 E CB -0.931 28.804 29.700 0.058 0.000 0.801 59 E HN 0.779 nan 8.360 nan 0.000 0.463 60 H N 1.107 120.176 119.070 -0.001 0.000 2.654 60 H HA -0.068 4.488 4.556 0.000 0.000 0.376 60 H C 0.566 175.893 175.328 -0.002 0.000 1.503 60 H CA 0.669 56.715 56.048 -0.002 0.000 1.464 60 H CB 0.547 30.307 29.762 -0.003 0.000 1.565 60 H HN 0.072 nan 8.280 nan 0.000 0.614 61 N N -0.719 117.561 118.700 -0.700 0.000 2.635 61 N HA -0.297 4.443 4.740 0.000 0.000 0.174 61 N C -1.140 174.255 175.510 -0.193 0.000 0.435 61 N CA 2.244 55.025 53.050 -0.449 0.000 1.657 61 N CB -1.020 37.311 38.487 -0.261 0.000 1.371 61 N HN 0.683 nan 8.380 nan 0.000 0.396 62 D N 1.298 121.635 120.400 -0.105 0.000 2.375 62 D HA 0.567 5.207 4.640 0.000 0.000 0.247 62 D C 0.876 177.160 176.300 -0.026 0.000 1.061 62 D CA 0.310 54.277 54.000 -0.056 0.000 0.834 62 D CB 1.523 42.298 40.800 -0.043 0.000 1.247 62 D HN 0.906 nan 8.370 nan 0.000 0.489 63 G N 0.257 109.048 108.800 -0.015 0.000 2.498 63 G HA2 0.510 4.470 3.960 0.000 0.000 0.651 63 G HA3 0.510 4.470 3.960 0.000 0.000 0.651 63 G C -1.466 173.439 174.900 0.008 0.000 1.284 63 G CA -0.265 44.834 45.100 -0.001 0.000 0.950 63 G HN 1.168 nan 8.290 nan 0.000 0.511 64 A N -0.441 122.386 122.820 0.013 0.000 2.590 64 A HA 0.794 5.114 4.320 0.000 0.000 0.294 64 A C -0.364 177.230 177.584 0.016 0.000 1.046 64 A CA 1.189 53.237 52.037 0.018 0.000 0.684 64 A CB 1.410 20.419 19.000 0.015 0.000 1.279 64 A HN 2.873 nan 8.150 nan 0.000 0.415 65 D N -0.377 120.033 120.400 0.017 0.000 10.741 65 D HA -0.156 4.484 4.640 0.000 0.000 0.335 65 D C 0.704 177.013 176.300 0.015 0.000 3.086 65 D CA 1.062 55.071 54.000 0.014 0.000 2.694 65 D CB 0.042 40.849 40.800 0.012 0.000 1.174 65 D HN 1.332 nan 8.370 nan 0.000 0.923 66 I N -0.068 120.510 120.570 0.014 0.000 2.810 66 I HA 0.064 4.234 4.170 0.000 0.000 0.262 66 I C 1.668 177.793 176.117 0.012 0.000 1.131 66 I CA 0.666 61.974 61.300 0.013 0.000 1.453 66 I CB -0.907 37.100 38.000 0.013 0.000 1.161 66 I HN 0.293 nan 8.210 nan 0.000 0.444 67 D N 2.648 123.055 120.400 0.012 0.000 2.315 67 D HA -0.179 4.461 4.640 0.000 0.000 0.211 67 D C 0.725 177.032 176.300 0.011 0.000 0.977 67 D CA 1.522 55.528 54.000 0.011 0.000 0.894 67 D CB 0.006 40.812 40.800 0.011 0.000 0.910 67 D HN 0.643 nan 8.370 nan 0.000 0.490 68 D N -0.318 120.089 120.400 0.011 0.000 2.427 68 D HA 0.026 4.666 4.640 0.000 0.000 0.224 68 D C 0.320 176.627 176.300 0.012 0.000 1.157 68 D CA -0.313 53.693 54.000 0.011 0.000 0.828 68 D CB 0.120 40.925 40.800 0.010 0.000 0.974 68 D HN 0.026 nan 8.370 nan 0.000 0.498 69 L N 0.629 121.860 121.223 0.013 0.000 2.313 69 L HA 0.541 4.881 4.340 0.000 0.000 0.268 69 L C -0.016 176.863 176.870 0.016 0.000 1.010 69 L CA -0.755 54.094 54.840 0.014 0.000 0.814 69 L CB 1.796 43.864 42.059 0.015 0.000 1.304 69 L HN 0.042 nan 8.230 nan 0.000 0.441 70 K N -0.326 120.084 120.400 0.018 0.000 2.589 70 K HA 0.335 4.655 4.320 0.000 0.000 0.253 70 K C -1.026 175.588 176.600 0.024 0.000 0.974 70 K CA -0.729 55.570 56.287 0.019 0.000 0.835 70 K CB 1.635 34.145 32.500 0.017 0.000 1.272 70 K HN 0.216 nan 8.250 nan 0.000 0.444 71 V N 4.679 124.609 119.914 0.027 0.000 2.427 71 V HA -0.104 4.016 4.120 0.000 0.000 0.240 71 V C 1.303 177.421 176.094 0.039 0.000 1.128 71 V CA 1.468 63.789 62.300 0.035 0.000 1.262 71 V CB -1.138 30.707 31.823 0.036 0.000 1.277 71 V HN 1.001 nan 8.190 nan 0.000 0.482 72 T N 2.612 117.189 114.554 0.038 0.000 2.803 72 T HA -0.042 4.308 4.350 0.000 0.000 0.269 72 T C 0.747 175.475 174.700 0.047 0.000 1.052 72 T CA 0.975 63.096 62.100 0.035 0.000 1.136 72 T CB 0.074 68.960 68.868 0.030 0.000 0.864 72 T HN 0.504 nan 8.240 nan 0.000 0.467 73 K N -0.043 120.402 120.400 0.075 0.000 2.562 73 K HA 0.706 5.026 4.320 0.000 0.000 0.267 73 K C -1.481 175.233 176.600 0.190 0.000 0.938 73 K CA -0.805 55.554 56.287 0.119 0.000 0.840 73 K CB 2.713 35.282 32.500 0.116 0.000 1.390 73 K HN 0.363 nan 8.250 nan 0.000 0.428 74 I N 2.559 123.290 120.570 0.268 0.000 2.842 74 I HA 0.739 4.909 4.170 0.000 0.000 0.297 74 I C -1.908 174.479 176.117 0.450 0.000 1.380 74 I CA -0.823 60.637 61.300 0.266 0.000 1.018 74 I CB 1.529 39.598 38.000 0.114 0.000 1.311 74 I HN 0.606 nan 8.210 nan 0.000 0.439 75 F N 5.317 125.274 119.950 0.012 0.000 2.843 75 F HA 0.599 5.126 4.527 0.000 0.000 0.323 75 F C -1.868 173.940 175.800 0.013 0.000 1.142 75 F CA -0.930 57.075 58.000 0.009 0.000 0.925 75 F CB -0.055 38.950 39.000 0.009 0.000 1.277 75 F HN 0.301 nan 8.300 nan 0.000 0.446 76 V N -1.000 118.932 119.914 0.029 0.000 2.960 76 V HA 0.964 5.084 4.120 0.000 0.000 0.315 76 V C -1.534 174.585 176.094 0.042 0.000 1.087 76 V CA -0.546 61.715 62.300 -0.065 0.000 0.982 76 V CB 1.995 33.783 31.823 -0.059 0.000 1.039 76 V HN 0.857 nan 8.190 nan 0.000 0.437 77 D N 0.735 121.130 120.400 -0.008 0.000 2.738 77 D HA 0.369 5.009 4.640 0.000 0.000 0.237 77 D C -0.867 175.364 176.300 -0.115 0.000 1.123 77 D CA -0.501 53.510 54.000 0.018 0.000 0.856 77 D CB 1.788 42.655 40.800 0.111 0.000 1.552 77 D HN 0.771 nan 8.370 nan 0.000 0.480 78 E N 0.963 121.113 120.200 -0.083 0.000 2.868 78 E HA 0.225 4.575 4.350 0.000 0.000 0.246 78 E C 0.341 176.798 176.600 -0.238 0.000 0.962 78 E CA 0.245 56.569 56.400 -0.126 0.000 0.955 78 E CB 0.344 30.008 29.700 -0.060 0.000 0.903 78 E HN 0.458 nan 8.360 nan 0.000 0.524 79 G N 4.203 112.784 108.800 -0.365 0.000 2.462 79 G HA2 0.338 4.298 3.960 0.000 0.000 0.319 79 G HA3 0.338 4.298 3.960 0.000 0.000 0.319 79 G C -2.508 172.281 174.900 -0.184 0.000 1.171 79 G CA -1.521 43.260 45.100 -0.531 0.000 0.920 79 G HN 0.268 nan 8.290 nan 0.000 0.499 80 P HA 0.058 nan 4.420 nan 0.000 0.255 80 P C 0.087 177.419 177.300 0.054 0.000 1.173 80 P CA 0.214 63.352 63.100 0.063 0.000 0.780 80 P CB 0.322 32.145 31.700 0.204 0.000 0.758 81 S N 3.797 119.510 115.700 0.022 0.000 2.584 81 S HA 0.465 4.935 4.470 0.000 0.000 0.273 81 S C 0.242 174.857 174.600 0.025 0.000 1.311 81 S CA -0.861 57.349 58.200 0.016 0.000 1.034 81 S CB 0.665 63.865 63.200 0.001 0.000 0.939 81 S HN 0.272 nan 8.310 nan 0.000 0.513 82 M N 2.942 122.555 119.600 0.021 0.000 2.365 82 M HA 0.269 4.749 4.480 0.000 0.000 0.350 82 M C -0.178 176.129 176.300 0.011 0.000 1.274 82 M CA -0.614 54.697 55.300 0.018 0.000 1.252 82 M CB 0.344 32.954 32.600 0.017 0.000 1.297 82 M HN 0.434 nan 8.290 nan 0.000 0.438 83 K N 2.609 123.015 120.400 0.011 0.000 2.518 83 K HA 0.197 4.517 4.320 0.000 0.000 0.276 83 K C -0.022 176.581 176.600 0.006 0.000 0.974 83 K CA 0.468 56.760 56.287 0.008 0.000 0.986 83 K CB 0.706 33.211 32.500 0.008 0.000 0.901 83 K HN 0.578 nan 8.250 nan 0.000 0.497 84 R N 0.366 120.869 120.500 0.004 0.000 3.015 84 R HA 0.561 4.901 4.340 0.000 0.000 0.258 84 R C -1.233 175.068 176.300 0.003 0.000 1.172 84 R CA -0.651 55.452 56.100 0.004 0.000 1.003 84 R CB 0.931 31.233 30.300 0.003 0.000 1.326 84 R HN 0.458 nan 8.270 nan 0.000 0.449 85 I N 0.741 121.312 120.570 0.002 0.000 2.569 85 I HA 0.491 4.661 4.170 0.000 0.000 0.290 85 I C -1.007 175.111 176.117 0.001 0.000 1.088 85 I CA -0.375 60.926 61.300 0.002 0.000 1.047 85 I CB 2.112 40.113 38.000 0.002 0.000 1.237 85 I HN 0.285 nan 8.210 nan 0.000 0.421 86 M N 6.845 126.445 119.600 0.001 0.000 2.142 86 M HA 0.531 5.011 4.480 0.000 0.000 0.299 86 M C -2.679 173.622 176.300 0.001 0.000 0.960 86 M CA -2.058 53.242 55.300 0.001 0.000 0.920 86 M CB 2.377 34.977 32.600 0.001 0.000 1.541 86 M HN 0.231 nan 8.290 nan 0.000 0.429 87 P HA 0.299 nan 4.420 nan 0.000 0.272 87 P C -1.084 176.216 177.300 0.001 0.000 1.248 87 P CA -0.073 63.027 63.100 0.001 0.000 0.799 87 P CB 0.599 32.300 31.700 0.001 0.000 0.997 88 R N -0.980 119.520 120.500 0.001 0.000 2.687 88 R HA 0.597 4.937 4.340 0.000 0.000 0.265 88 R C -1.426 174.875 176.300 0.000 0.000 1.048 88 R CA -0.630 55.470 56.100 0.000 0.000 0.884 88 R CB 0.609 30.909 30.300 0.000 0.000 1.258 88 R HN 0.502 nan 8.270 nan 0.000 0.469 89 A N 2.505 125.326 122.820 0.000 0.000 2.587 89 A HA 0.186 4.506 4.320 0.000 0.000 0.235 89 A C -0.417 177.167 177.584 0.000 0.000 1.044 89 A CA 1.182 53.219 52.037 0.000 0.000 0.754 89 A CB -0.197 18.803 19.000 0.000 0.000 0.968 89 A HN 0.748 nan 8.150 nan 0.000 0.509 90 K N 0.970 121.370 120.400 0.000 0.000 3.200 90 K HA -0.176 4.144 4.320 0.000 0.000 0.272 90 K C 0.900 177.500 176.600 0.001 0.000 1.150 90 K CA 0.707 56.994 56.287 0.000 0.000 0.801 90 K CB -2.274 30.227 32.500 0.000 0.000 1.269 90 K HN 2.442 nan 8.250 nan 0.000 0.500 91 G N 0.383 109.183 108.800 0.001 0.000 2.200 91 G HA2 -0.400 3.560 3.960 0.000 0.000 0.268 91 G HA3 -0.400 3.560 3.960 0.000 0.000 0.268 91 G C 0.171 175.071 174.900 0.001 0.000 0.986 91 G CA 1.081 46.181 45.100 0.001 0.000 0.677 91 G HN 0.464 nan 8.290 nan 0.000 0.532 92 R N 0.260 120.760 120.500 0.001 0.000 2.490 92 R HA 0.606 4.946 4.340 0.000 0.000 0.280 92 R C 0.605 176.905 176.300 0.001 0.000 1.077 92 R CA 0.432 56.532 56.100 0.001 0.000 1.065 92 R CB 0.873 31.173 30.300 0.001 0.000 1.003 92 R HN 0.459 nan 8.270 nan 0.000 0.470 93 A N 2.011 124.832 122.820 0.001 0.000 2.322 93 A HA 0.530 4.850 4.320 0.000 0.000 0.327 93 A C -1.088 176.497 177.584 0.001 0.000 1.134 93 A CA -0.720 51.317 52.037 0.001 0.000 0.831 93 A CB 1.252 20.253 19.000 0.001 0.000 1.288 93 A HN 0.610 nan 8.150 nan 0.000 0.472 94 D N -0.618 119.783 120.400 0.001 0.000 2.879 94 D HA 0.357 4.997 4.640 0.000 0.000 0.236 94 D C 0.783 177.083 176.300 0.001 0.000 1.171 94 D CA -0.502 53.498 54.000 0.001 0.000 0.868 94 D CB 2.201 43.001 40.800 0.001 0.000 1.598 94 D HN 0.519 nan 8.370 nan 0.000 0.497 95 R N 2.458 122.959 120.500 0.001 0.000 2.113 95 R HA -0.090 4.250 4.340 0.000 0.000 0.244 95 R C 0.887 177.188 176.300 0.002 0.000 1.142 95 R CA 0.968 57.069 56.100 0.002 0.000 0.953 95 R CB -0.585 29.716 30.300 0.002 0.000 0.860 95 R HN 0.742 nan 8.270 nan 0.000 0.438 96 I N 0.796 121.366 120.570 0.001 0.000 6.364 96 I HA -0.251 3.919 4.170 0.000 0.000 0.126 96 I C -1.179 174.939 176.117 0.001 0.000 1.442 96 I CA -0.087 61.213 61.300 0.001 0.000 2.500 96 I CB 0.008 38.008 38.000 0.001 0.000 2.730 96 I HN 0.093 nan 8.210 nan 0.000 0.290 97 L N 8.463 129.686 121.223 0.000 0.000 2.399 97 L HA 0.422 4.762 4.340 0.000 0.000 0.266 97 L C 0.518 177.387 176.870 -0.001 0.000 1.114 97 L CA 0.105 54.945 54.840 0.000 0.000 0.804 97 L CB 1.349 43.407 42.059 -0.001 0.000 1.146 97 L HN 0.541 nan 8.230 nan 0.000 0.451 98 K N 3.677 124.078 120.400 0.001 0.000 2.753 98 K HA 0.266 4.586 4.320 0.000 0.000 0.185 98 K C -0.488 176.112 176.600 0.001 0.000 1.071 98 K CA -0.483 55.805 56.287 0.001 0.000 0.999 98 K CB 1.049 33.552 32.500 0.005 0.000 1.244 98 K HN 0.564 nan 8.250 nan 0.000 0.594 99 R N 0.101 120.596 120.500 -0.009 0.000 2.615 99 R HA 0.301 4.641 4.340 0.000 0.000 0.270 99 R C 0.525 176.807 176.300 -0.030 0.000 1.081 99 R CA -0.328 55.760 56.100 -0.020 0.000 1.154 99 R CB 0.228 30.510 30.300 -0.030 0.000 1.063 99 R HN 0.253 nan 8.270 nan 0.000 0.519 100 T N -1.926 112.595 114.554 -0.054 0.000 2.619 100 T HA 0.667 5.017 4.350 0.000 0.000 0.244 100 T C -0.102 174.495 174.700 -0.171 0.000 0.893 100 T CA -0.396 61.658 62.100 -0.078 0.000 1.093 100 T CB 1.222 70.077 68.868 -0.022 0.000 1.567 100 T HN 0.827 nan 8.240 nan 0.000 0.549 101 S N -0.742 114.805 115.700 -0.254 0.000 2.611 101 S HA 0.428 4.898 4.470 0.000 0.000 0.270 101 S C -2.064 172.334 174.600 -0.336 0.000 1.131 101 S CA -1.055 56.945 58.200 -0.334 0.000 0.826 101 S CB 0.846 63.939 63.200 -0.178 0.000 1.095 101 S HN 0.900 nan 8.310 nan 0.000 0.461 102 H N 1.204 120.198 119.070 -0.126 0.000 2.645 102 H HA 0.455 5.011 4.556 0.000 0.000 0.257 102 H C -0.540 174.676 175.328 -0.186 0.000 1.269 102 H CA -0.740 55.226 56.048 -0.137 0.000 1.409 102 H CB 0.123 29.794 29.762 -0.151 0.000 1.434 102 H HN 0.551 nan 8.280 nan 0.000 0.505 103 I N 3.276 123.819 120.570 -0.045 0.000 2.581 103 I HA -0.024 4.146 4.170 0.000 0.000 0.285 103 I C 0.380 176.395 176.117 -0.170 0.000 1.129 103 I CA 0.427 61.653 61.300 -0.124 0.000 1.397 103 I CB 0.250 38.196 38.000 -0.089 0.000 1.399 103 I HN 0.376 nan 8.210 nan 0.000 0.537 104 T N 3.818 118.139 114.554 -0.389 0.000 2.809 104 T HA 0.565 4.915 4.350 0.000 0.000 0.296 104 T C -0.345 174.202 174.700 -0.255 0.000 1.015 104 T CA -0.748 61.101 62.100 -0.419 0.000 0.954 104 T CB 1.275 69.642 68.868 -0.836 0.000 0.950 104 T HN 0.156 nan 8.240 nan 0.000 0.450 105 V N 3.558 123.419 119.914 -0.089 0.000 2.532 105 V HA 0.614 4.734 4.120 0.000 0.000 0.295 105 V C -0.243 175.871 176.094 0.032 0.000 1.041 105 V CA -0.710 61.586 62.300 -0.006 0.000 0.926 105 V CB 1.832 33.657 31.823 0.003 0.000 0.992 105 V HN 0.839 nan 8.190 nan 0.000 0.457 106 V N 5.072 125.027 119.914 0.068 0.000 2.419 106 V HA 0.363 4.483 4.120 0.000 0.000 0.287 106 V C -0.408 175.718 176.094 0.053 0.000 1.017 106 V CA -0.570 61.772 62.300 0.070 0.000 0.844 106 V CB 1.703 33.592 31.823 0.110 0.000 1.011 106 V HN 0.605 nan 8.190 nan 0.000 0.429 107 V N 4.530 124.466 119.914 0.037 0.000 2.398 107 V HA 0.825 4.945 4.120 0.000 0.000 0.286 107 V C 0.097 176.206 176.094 0.025 0.000 1.026 107 V CA 0.647 62.965 62.300 0.030 0.000 0.868 107 V CB 1.773 33.610 31.823 0.024 0.000 0.982 107 V HN 0.945 nan 8.190 nan 0.000 0.443 108 S N 3.427 119.141 115.700 0.023 0.000 3.137 108 S HA 0.503 4.973 4.470 0.000 0.000 0.292 108 S C 0.388 174.997 174.600 0.015 0.000 1.041 108 S CA 0.324 58.535 58.200 0.018 0.000 0.956 108 S CB 1.720 64.931 63.200 0.019 0.000 1.360 108 S HN 0.854 nan 8.310 nan 0.000 0.690 109 D N -0.307 120.101 120.400 0.013 0.000 2.431 109 D HA 0.346 4.986 4.640 0.000 0.000 0.235 109 D C 0.646 176.953 176.300 0.010 0.000 0.980 109 D CA 0.358 54.364 54.000 0.011 0.000 0.912 109 D CB 0.381 41.187 40.800 0.009 0.000 1.056 109 D HN 0.162 nan 8.370 nan 0.000 0.494 110 R N 0.000 120.506 120.500 0.010 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.105 56.100 0.009 0.000 0.921 110 R CB 0.000 30.304 30.300 0.007 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535