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 3foo_1_H DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMCD FAAGFHILVG QIDDALHLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 D N 1.701 122.105 120.400 0.005 0.000 2.372 2 D HA 0.267 4.906 4.640 -0.001 0.000 0.243 2 D C 1.440 177.755 176.300 0.025 0.000 1.297 2 D CA -0.486 53.522 54.000 0.013 0.000 0.958 2 D CB 0.385 41.194 40.800 0.015 0.000 1.114 2 D HN 0.330 nan 8.370 nan 0.000 0.496 3 L N -0.605 120.646 121.223 0.047 0.000 1.997 3 L HA -0.278 4.061 4.340 -0.001 0.000 0.216 3 L C 2.364 179.284 176.870 0.083 0.000 1.074 3 L CA 1.924 56.816 54.840 0.087 0.000 0.763 3 L CB -0.414 41.728 42.059 0.138 0.000 0.890 3 L HN 0.461 nan 8.230 nan 0.000 0.434 4 E N -0.087 120.150 120.200 0.062 0.000 2.070 4 E HA -0.258 4.091 4.350 -0.001 0.000 0.197 4 E C 1.847 178.473 176.600 0.043 0.000 1.004 4 E CA 1.768 58.198 56.400 0.050 0.000 0.805 4 E CB -0.128 29.592 29.700 0.033 0.000 0.744 4 E HN 0.498 nan 8.360 nan 0.000 0.451 5 D N -0.013 120.407 120.400 0.032 0.000 2.117 5 D HA -0.108 4.531 4.640 -0.001 0.000 0.197 5 D C 1.535 177.852 176.300 0.028 0.000 0.987 5 D CA 0.753 54.767 54.000 0.025 0.000 0.829 5 D CB -0.273 40.536 40.800 0.015 0.000 0.961 5 D HN 0.166 nan 8.370 nan 0.000 0.460 6 N N 0.424 119.142 118.700 0.030 0.000 2.244 6 N HA -0.071 4.669 4.740 -0.001 0.000 0.183 6 N C 1.828 177.375 175.510 0.063 0.000 1.016 6 N CA 0.645 53.712 53.050 0.028 0.000 0.866 6 N CB -0.095 38.392 38.487 -0.001 0.000 0.980 6 N HN 0.217 nan 8.380 nan 0.000 0.430 7 M N 0.533 120.186 119.600 0.089 0.000 2.288 7 M HA -0.013 4.467 4.480 -0.001 0.000 0.266 7 M C 1.886 178.235 176.300 0.081 0.000 1.072 7 M CA 0.859 56.228 55.300 0.116 0.000 1.132 7 M CB -0.804 31.877 32.600 0.136 0.000 1.386 7 M HN 0.014 nan 8.290 nan 0.000 0.432 8 E N 0.502 120.736 120.200 0.055 0.000 2.038 8 E HA -0.131 4.218 4.350 -0.001 0.000 0.195 8 E C 1.842 178.466 176.600 0.039 0.000 1.000 8 E CA 2.146 58.570 56.400 0.041 0.000 0.803 8 E CB -0.095 29.623 29.700 0.029 0.000 0.750 8 E HN 0.386 nan 8.360 nan 0.000 0.448 9 T N 1.081 115.657 114.554 0.037 0.000 2.665 9 T HA -0.185 4.164 4.350 -0.001 0.000 0.268 9 T C 1.584 176.306 174.700 0.038 0.000 1.035 9 T CA 1.192 63.310 62.100 0.031 0.000 1.151 9 T CB -0.275 68.607 68.868 0.024 0.000 0.862 9 T HN 0.039 nan 8.240 nan 0.000 0.438 10 L N 1.553 122.809 121.223 0.054 0.000 2.012 10 L HA -0.051 4.288 4.340 -0.001 0.000 0.210 10 L C 2.322 179.226 176.870 0.057 0.000 1.073 10 L CA 1.635 56.513 54.840 0.063 0.000 0.748 10 L CB -1.561 40.556 42.059 0.097 0.000 0.891 10 L HN 0.251 nan 8.230 nan 0.000 0.431 11 N N -0.331 118.406 118.700 0.062 0.000 2.080 11 N HA -0.166 4.574 4.740 -0.001 0.000 0.189 11 N C 1.481 177.014 175.510 0.038 0.000 1.036 11 N CA 1.410 54.493 53.050 0.055 0.000 0.846 11 N CB -0.040 38.481 38.487 0.057 0.000 1.015 11 N HN 0.254 nan 8.380 nan 0.000 0.423 12 D N -0.123 120.297 120.400 0.032 0.000 2.133 12 D HA -0.147 4.492 4.640 -0.001 0.000 0.195 12 D C 1.383 177.696 176.300 0.021 0.000 0.997 12 D CA 1.163 55.177 54.000 0.024 0.000 0.840 12 D CB -0.575 40.237 40.800 0.021 0.000 0.947 12 D HN 0.436 nan 8.370 nan 0.000 0.452 13 N N -0.066 118.648 118.700 0.023 0.000 2.270 13 N HA -0.079 4.660 4.740 -0.001 0.000 0.181 13 N C 1.699 177.221 175.510 0.019 0.000 1.016 13 N CA 0.055 53.117 53.050 0.019 0.000 0.870 13 N CB -0.045 38.454 38.487 0.019 0.000 0.979 13 N HN -0.012 nan 8.380 nan 0.000 0.431 14 L N 1.583 122.820 121.223 0.024 0.000 2.079 14 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 14 L C 1.536 178.417 176.870 0.018 0.000 1.081 14 L CA 1.766 56.619 54.840 0.022 0.000 0.752 14 L CB -0.243 41.832 42.059 0.028 0.000 0.896 14 L HN 0.032 nan 8.230 nan 0.000 0.433 15 K N -1.525 118.887 120.400 0.019 0.000 2.103 15 K HA -0.032 4.287 4.320 -0.001 0.000 0.204 15 K C 1.893 178.501 176.600 0.013 0.000 1.052 15 K CA 1.210 57.507 56.287 0.016 0.000 0.945 15 K CB -0.111 32.399 32.500 0.017 0.000 0.722 15 K HN 0.228 nan 8.250 nan 0.000 0.443 16 V N 1.685 121.606 119.914 0.012 0.000 2.407 16 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 16 V C 2.097 178.196 176.094 0.009 0.000 1.055 16 V CA 1.534 63.840 62.300 0.010 0.000 1.049 16 V CB -0.435 31.393 31.823 0.009 0.000 0.662 16 V HN 0.257 nan 8.190 nan 0.000 0.455 17 I N -0.038 120.537 120.570 0.010 0.000 2.226 17 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 17 I C 2.585 178.707 176.117 0.008 0.000 1.100 17 I CA 1.658 62.963 61.300 0.009 0.000 1.374 17 I CB -0.363 37.643 38.000 0.010 0.000 1.057 17 I HN 0.363 nan 8.210 nan 0.000 0.413 18 E N 0.636 120.842 120.200 0.009 0.000 2.110 18 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 18 E C 2.048 178.653 176.600 0.007 0.000 0.988 18 E CA 1.219 57.623 56.400 0.008 0.000 0.804 18 E CB -0.020 29.685 29.700 0.009 0.000 0.745 18 E HN 0.384 nan 8.360 nan 0.000 0.458 19 K N 0.612 121.016 120.400 0.007 0.000 2.305 19 K HA 0.100 4.419 4.320 -0.001 0.000 0.199 19 K C 0.611 177.214 176.600 0.005 0.000 1.047 19 K CA 0.361 56.651 56.287 0.006 0.000 0.976 19 K CB 0.185 32.689 32.500 0.006 0.000 0.765 19 K HN 0.032 nan 8.250 nan 0.000 0.474 20 A N 1.466 124.289 122.820 0.005 0.000 2.536 20 A HA -0.077 4.242 4.320 -0.001 0.000 0.234 20 A C 0.289 177.875 177.584 0.003 0.000 1.076 20 A CA 0.536 52.575 52.037 0.004 0.000 0.769 20 A CB 0.123 19.125 19.000 0.004 0.000 1.020 20 A HN 0.233 nan 8.150 nan 0.000 0.508 21 D N -0.630 119.771 120.400 0.002 0.000 2.514 21 D HA 0.057 4.696 4.640 -0.001 0.000 0.249 21 D C 0.067 176.368 176.300 0.001 0.000 1.036 21 D CA 0.874 54.875 54.000 0.002 0.000 0.911 21 D CB 0.089 40.889 40.800 0.001 0.000 1.145 21 D HN 0.795 nan 8.370 nan 0.000 0.495 22 N N -0.620 118.080 118.700 0.000 0.000 2.381 22 N HA 0.463 5.202 4.740 -0.001 0.000 0.294 22 N C 0.578 176.087 175.510 -0.001 0.000 1.216 22 N CA -0.518 52.532 53.050 -0.001 0.000 0.803 22 N CB 1.699 40.184 38.487 -0.002 0.000 1.372 22 N HN -0.192 nan 8.380 nan 0.000 0.500 23 A N 0.586 123.404 122.820 -0.003 0.000 1.908 23 A HA -0.061 4.258 4.320 -0.001 0.000 0.218 23 A C 2.163 179.744 177.584 -0.005 0.000 1.181 23 A CA 2.084 54.119 52.037 -0.005 0.000 0.627 23 A CB -1.656 17.338 19.000 -0.009 0.000 0.818 23 A HN 0.877 nan 8.150 nan 0.000 0.445 24 A N -0.816 122.001 122.820 -0.006 0.000 1.940 24 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 24 A C 2.132 179.714 177.584 -0.003 0.000 1.176 24 A CA 1.755 53.788 52.037 -0.006 0.000 0.631 24 A CB -0.561 18.436 19.000 -0.006 0.000 0.814 24 A HN 0.683 nan 8.150 nan 0.000 0.446 25 Q N -0.613 119.187 119.800 -0.001 0.000 2.046 25 Q HA -0.104 4.235 4.340 -0.001 0.000 0.200 25 Q C 2.189 178.191 176.000 0.002 0.000 0.975 25 Q CA 1.617 57.421 55.803 0.001 0.000 0.836 25 Q CB -0.355 28.383 28.738 0.001 0.000 0.896 25 Q HN 0.501 nan 8.270 nan 0.000 0.428 26 V N 1.503 121.418 119.914 0.002 0.000 2.287 26 V HA -0.299 3.820 4.120 -0.001 0.000 0.248 26 V C 2.298 178.394 176.094 0.003 0.000 1.053 26 V CA 2.039 64.341 62.300 0.004 0.000 1.027 26 V CB -0.566 31.260 31.823 0.004 0.000 0.646 26 V HN 0.337 nan 8.190 nan 0.000 0.447 27 K N 0.031 120.431 120.400 -0.000 0.000 2.057 27 K HA -0.276 4.043 4.320 -0.001 0.000 0.207 27 K C 1.948 178.548 176.600 -0.000 0.000 1.049 27 K CA 2.145 58.431 56.287 -0.002 0.000 0.931 27 K CB -0.282 32.214 32.500 -0.007 0.000 0.714 27 K HN 0.523 nan 8.250 nan 0.000 0.440 28 D N -0.134 120.266 120.400 -0.000 0.000 2.117 28 D HA -0.093 4.546 4.640 -0.001 0.000 0.198 28 D C 1.666 177.968 176.300 0.003 0.000 0.982 28 D CA 1.434 55.435 54.000 0.000 0.000 0.828 28 D CB -0.013 40.787 40.800 0.000 0.000 0.967 28 D HN 0.318 nan 8.370 nan 0.000 0.464 29 A N -0.009 122.814 122.820 0.005 0.000 1.898 29 A HA -0.034 4.285 4.320 -0.001 0.000 0.216 29 A C 2.396 179.985 177.584 0.009 0.000 1.181 29 A CA 0.941 52.982 52.037 0.007 0.000 0.620 29 A CB -0.799 18.206 19.000 0.009 0.000 0.819 29 A HN 0.349 nan 8.150 nan 0.000 0.442 30 L N -0.538 120.690 121.223 0.008 0.000 2.083 30 L HA -0.160 4.179 4.340 -0.001 0.000 0.209 30 L C 2.728 179.602 176.870 0.007 0.000 1.083 30 L CA 1.682 56.527 54.840 0.009 0.000 0.752 30 L CB -0.816 41.248 42.059 0.009 0.000 0.899 30 L HN 0.336 nan 8.230 nan 0.000 0.433 31 T N -0.433 114.124 114.554 0.004 0.000 2.746 31 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 31 T C 1.850 176.551 174.700 0.002 0.000 1.039 31 T CA 1.230 63.331 62.100 0.002 0.000 1.142 31 T CB -0.089 68.779 68.868 -0.000 0.000 0.866 31 T HN 0.334 nan 8.240 nan 0.000 0.444 32 K N 0.760 121.162 120.400 0.004 0.000 2.148 32 K HA 0.107 4.426 4.320 -0.001 0.000 0.204 32 K C 2.344 178.948 176.600 0.007 0.000 1.050 32 K CA 0.959 57.248 56.287 0.004 0.000 0.942 32 K CB -0.231 32.272 32.500 0.006 0.000 0.724 32 K HN 0.336 nan 8.250 nan 0.000 0.446 33 M N 0.380 119.987 119.600 0.011 0.000 2.117 33 M HA -0.153 4.326 4.480 -0.001 0.000 0.262 33 M C 2.454 178.762 176.300 0.015 0.000 1.065 33 M CA 1.492 56.803 55.300 0.018 0.000 1.114 33 M CB -0.216 32.397 32.600 0.022 0.000 1.361 33 M HN 0.093 nan 8.290 nan 0.000 0.408 34 R N 0.344 120.849 120.500 0.008 0.000 2.096 34 R HA -0.124 4.215 4.340 -0.001 0.000 0.235 34 R C 2.111 178.407 176.300 -0.008 0.000 1.127 34 R CA 1.574 57.676 56.100 0.003 0.000 0.968 34 R CB -0.188 30.112 30.300 0.001 0.000 0.861 34 R HN 0.370 nan 8.270 nan 0.000 0.440 35 A N 0.446 123.259 122.820 -0.010 0.000 1.930 35 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 35 A C 2.278 179.840 177.584 -0.035 0.000 1.175 35 A CA 1.461 53.486 52.037 -0.020 0.000 0.627 35 A CB -0.572 18.419 19.000 -0.014 0.000 0.815 35 A HN 0.500 nan 8.150 nan 0.000 0.443 36 A N -0.191 122.614 122.820 -0.026 0.000 1.930 36 A HA 0.240 4.559 4.320 -0.001 0.000 0.217 36 A C 2.447 179.983 177.584 -0.080 0.000 1.175 36 A CA 1.802 53.818 52.037 -0.035 0.000 0.627 36 A CB -0.863 18.137 19.000 -0.001 0.000 0.815 36 A HN 0.980 nan 8.150 nan 0.000 0.443 37 A N -0.406 122.382 122.820 -0.053 0.000 1.969 37 A HA 0.050 4.370 4.320 -0.001 0.000 0.218 37 A C 2.119 179.555 177.584 -0.247 0.000 1.169 37 A CA 1.285 53.275 52.037 -0.079 0.000 0.635 37 A CB -0.477 18.573 19.000 0.083 0.000 0.810 37 A HN 0.458 nan 8.150 nan 0.000 0.445 38 L N -1.099 120.040 121.223 -0.141 0.000 2.109 38 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 38 L C 2.248 179.005 176.870 -0.188 0.000 1.086 38 L CA 1.698 56.456 54.840 -0.135 0.000 0.760 38 L CB -0.408 41.615 42.059 -0.060 0.000 0.910 38 L HN 0.410 nan 8.230 nan 0.000 0.437 39 D N -0.253 120.043 120.400 -0.173 0.000 2.123 39 D HA -0.124 4.515 4.640 -0.001 0.000 0.200 39 D C 2.227 178.387 176.300 -0.232 0.000 0.976 39 D CA 1.099 55.007 54.000 -0.153 0.000 0.831 39 D CB 0.164 40.908 40.800 -0.094 0.000 0.974 39 D HN 0.237 nan 8.370 nan 0.000 0.469 40 A N 0.327 122.922 122.820 -0.375 0.000 1.948 40 A HA -0.285 4.034 4.320 -0.001 0.000 0.220 40 A C 2.094 179.287 177.584 -0.652 0.000 1.177 40 A CA 1.774 53.515 52.037 -0.494 0.000 0.636 40 A CB -0.858 17.744 19.000 -0.663 0.000 0.815 40 A HN 0.374 nan 8.150 nan 0.000 0.449 41 Q N -0.381 118.868 119.800 -0.918 0.000 2.297 41 Q HA -0.169 4.170 4.340 -0.001 0.000 0.208 41 Q C 1.530 177.482 176.000 -0.080 0.000 0.981 41 Q CA 1.609 57.104 55.803 -0.513 0.000 0.876 41 Q CB -0.078 28.473 28.738 -0.311 0.000 0.921 41 Q HN 0.702 nan 8.270 nan 0.000 0.446 42 K N -0.618 119.730 120.400 -0.088 0.000 2.400 42 K HA 0.161 4.480 4.320 -0.001 0.000 0.194 42 K C 0.166 176.787 176.600 0.034 0.000 1.033 42 K CA 0.188 56.470 56.287 -0.009 0.000 1.021 42 K CB 0.545 33.026 32.500 -0.031 0.000 0.808 42 K HN 0.079 nan 8.250 nan 0.000 0.505 43 A N 1.499 124.358 122.820 0.066 0.000 2.327 43 A HA 0.261 4.580 4.320 -0.001 0.000 0.283 43 A C -0.154 177.481 177.584 0.083 0.000 1.127 43 A CA -0.312 51.771 52.037 0.077 0.000 0.810 43 A CB 0.487 19.536 19.000 0.081 0.000 1.066 43 A HN 0.034 nan 8.150 nan 0.000 0.492 44 T N 5.118 119.653 114.554 -0.032 0.000 2.780 44 T HA 0.471 4.820 4.350 -0.001 0.000 0.294 44 T C -2.308 172.271 174.700 -0.202 0.000 0.949 44 T CA -0.570 61.431 62.100 -0.164 0.000 1.074 44 T CB 0.629 69.429 68.868 -0.112 0.000 0.910 44 T HN 0.580 nan 8.240 nan 0.000 0.501 45 P HA 0.276 nan 4.420 nan 0.000 0.278 45 P C -2.210 175.000 177.300 -0.150 0.000 1.238 45 P CA -1.918 61.029 63.100 -0.254 0.000 0.794 45 P CB 0.838 32.283 31.700 -0.425 0.000 0.955 46 P HA -0.224 nan 4.420 nan 0.000 0.220 46 P C 1.289 178.571 177.300 -0.030 0.000 1.155 46 P CA 1.958 65.039 63.100 -0.033 0.000 0.880 46 P CB -0.051 31.646 31.700 -0.006 0.000 0.790 47 K N -1.276 119.115 120.400 -0.015 0.000 2.360 47 K HA 0.005 4.325 4.320 -0.001 0.000 0.201 47 K C 1.389 177.985 176.600 -0.007 0.000 1.046 47 K CA 0.837 57.132 56.287 0.014 0.000 0.945 47 K CB -0.464 32.082 32.500 0.077 0.000 0.750 47 K HN 0.201 nan 8.250 nan 0.000 0.464 48 L N -0.064 121.113 121.223 -0.078 0.000 3.014 48 L HA 0.166 4.505 4.340 -0.001 0.000 0.263 48 L C 0.819 177.632 176.870 -0.096 0.000 1.207 48 L CA -0.075 54.702 54.840 -0.105 0.000 1.017 48 L CB 0.291 42.208 42.059 -0.238 0.000 1.360 48 L HN 0.128 nan 8.230 nan 0.000 0.560 49 E N 1.114 121.273 120.200 -0.068 0.000 2.204 49 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 49 E C 0.390 176.967 176.600 -0.038 0.000 0.989 49 E CA 1.206 57.573 56.400 -0.055 0.000 0.824 49 E CB 0.101 29.776 29.700 -0.041 0.000 0.756 49 E HN 0.579 nan 8.360 nan 0.000 0.477 50 D N 0.726 121.109 120.400 -0.029 0.000 2.690 50 D HA 0.060 4.699 4.640 -0.001 0.000 0.236 50 D C -0.033 176.256 176.300 -0.018 0.000 1.218 50 D CA 0.004 53.992 54.000 -0.019 0.000 0.829 50 D CB 0.005 40.798 40.800 -0.011 0.000 1.009 50 D HN -0.212 nan 8.370 nan 0.000 0.482 51 K N 0.049 120.432 120.400 -0.028 0.000 2.397 51 K HA 0.328 4.647 4.320 -0.001 0.000 0.253 51 K C -0.320 176.265 176.600 -0.025 0.000 0.932 51 K CA -0.792 55.480 56.287 -0.025 0.000 0.795 51 K CB 2.302 34.782 32.500 -0.035 0.000 1.159 51 K HN -0.058 nan 8.250 nan 0.000 0.424 52 S N 3.289 118.981 115.700 -0.014 0.000 2.558 52 S HA 0.010 4.479 4.470 -0.001 0.000 0.291 52 S C -1.151 173.443 174.600 -0.011 0.000 1.306 52 S CA -0.853 57.342 58.200 -0.009 0.000 1.056 52 S CB 0.419 63.618 63.200 -0.003 0.000 0.836 52 S HN 0.364 nan 8.310 nan 0.000 0.504 53 P HA -0.065 nan 4.420 nan 0.000 0.226 53 P C 0.385 177.688 177.300 0.004 0.000 1.153 53 P CA 0.880 63.978 63.100 -0.003 0.000 0.777 53 P CB -0.041 31.659 31.700 0.000 0.000 0.794 54 D N -0.702 119.700 120.400 0.004 0.000 2.388 54 D HA 0.007 4.647 4.640 -0.001 0.000 0.221 54 D C 0.183 176.489 176.300 0.010 0.000 1.133 54 D CA -0.203 53.801 54.000 0.007 0.000 0.831 54 D CB -0.378 40.425 40.800 0.005 0.000 0.962 54 D HN 0.079 nan 8.370 nan 0.000 0.502 55 S N 0.126 115.831 115.700 0.009 0.000 2.592 55 S HA 0.276 4.745 4.470 -0.001 0.000 0.271 55 S C -1.572 173.044 174.600 0.027 0.000 1.326 55 S CA -0.876 57.333 58.200 0.015 0.000 1.024 55 S CB 1.770 64.977 63.200 0.011 0.000 0.921 55 S HN -0.219 nan 8.310 nan 0.000 0.527 56 P HA -0.151 nan 4.420 nan 0.000 0.216 56 P C 1.007 178.357 177.300 0.084 0.000 1.154 56 P CA 1.486 64.618 63.100 0.054 0.000 0.865 56 P CB -0.033 31.700 31.700 0.055 0.000 0.789 57 E N -1.268 118.990 120.200 0.096 0.000 2.077 57 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 57 E C 2.116 178.702 176.600 -0.024 0.000 0.989 57 E CA 1.169 57.653 56.400 0.139 0.000 0.800 57 E CB -0.778 29.034 29.700 0.187 0.000 0.746 57 E HN 0.136 nan 8.360 nan 0.000 0.452 58 M N 0.085 119.667 119.600 -0.030 0.000 2.117 58 M HA -0.149 4.330 4.480 -0.001 0.000 0.262 58 M C 2.281 178.612 176.300 0.051 0.000 1.065 58 M CA 1.078 56.359 55.300 -0.032 0.000 1.114 58 M CB -0.864 31.720 32.600 -0.026 0.000 1.361 58 M HN 0.294 nan 8.290 nan 0.000 0.408 59 C N 0.282 119.608 119.300 0.045 0.000 2.440 59 C HA -0.159 4.301 4.460 -0.001 0.000 0.278 59 C C 2.388 177.413 174.990 0.059 0.000 1.295 59 C CA 1.137 60.184 59.018 0.049 0.000 1.738 59 C CB -1.126 26.633 27.740 0.032 0.000 1.987 59 C HN 0.580 nan 8.230 nan 0.000 0.492 60 D N -0.302 120.146 120.400 0.080 0.000 2.144 60 D HA -0.154 4.485 4.640 -0.001 0.000 0.200 60 D C 1.843 178.195 176.300 0.087 0.000 0.978 60 D CA 0.928 54.996 54.000 0.113 0.000 0.833 60 D CB -0.250 40.683 40.800 0.222 0.000 0.961 60 D HN 0.447 nan 8.370 nan 0.000 0.470 61 F N 0.956 120.791 119.950 -0.191 0.000 2.102 61 F HA -0.081 4.446 4.527 -0.001 0.000 0.298 61 F C 2.122 177.896 175.800 -0.042 0.000 1.105 61 F CA 1.728 59.556 58.000 -0.287 0.000 1.239 61 F CB -0.529 38.172 39.000 -0.499 0.000 0.991 61 F HN 0.022 nan 8.300 nan 0.000 0.474 62 A N 0.212 123.082 122.820 0.082 0.000 1.969 62 A HA 0.002 4.321 4.320 -0.001 0.000 0.218 62 A C 2.376 179.999 177.584 0.065 0.000 1.169 62 A CA 1.525 53.629 52.037 0.111 0.000 0.635 62 A CB -1.485 17.590 19.000 0.125 0.000 0.810 62 A HN 0.502 nan 8.150 nan 0.000 0.445 63 A N -0.286 122.545 122.820 0.018 0.000 1.902 63 A HA 0.126 4.445 4.320 -0.001 0.000 0.217 63 A C 2.443 180.029 177.584 0.003 0.000 1.181 63 A CA 1.858 53.914 52.037 0.032 0.000 0.623 63 A CB -1.485 17.528 19.000 0.021 0.000 0.818 63 A HN 0.780 nan 8.150 nan 0.000 0.443 64 G N -1.054 107.664 108.800 -0.136 0.000 2.503 64 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.221 64 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.221 64 G C 1.381 176.078 174.900 -0.338 0.000 1.131 64 G CA 1.240 46.171 45.100 -0.282 0.000 0.756 64 G HN 0.509 nan 8.290 nan 0.000 0.572 65 F N -0.586 119.277 119.950 -0.146 0.000 2.293 65 F HA 0.088 4.615 4.527 -0.001 0.000 0.297 65 F C 2.436 178.219 175.800 -0.028 0.000 1.089 65 F CA 1.050 58.982 58.000 -0.113 0.000 1.377 65 F CB -0.273 38.637 39.000 -0.150 0.000 1.051 65 F HN 0.201 nan 8.300 nan 0.000 0.511 66 H N 0.562 119.676 119.070 0.075 0.000 2.353 66 H HA -0.154 4.401 4.556 -0.001 0.000 0.300 66 H C 2.138 177.473 175.328 0.011 0.000 1.090 66 H CA 1.900 57.971 56.048 0.038 0.000 1.327 66 H CB -0.072 29.703 29.762 0.022 0.000 1.383 66 H HN 0.011 nan 8.280 nan 0.000 0.508 67 I N -0.131 120.443 120.570 0.008 0.000 2.315 67 I HA -0.172 3.997 4.170 -0.001 0.000 0.248 67 I C 2.370 178.443 176.117 -0.074 0.000 1.117 67 I CA 0.698 61.964 61.300 -0.058 0.000 1.404 67 I CB -1.128 36.852 38.000 -0.033 0.000 1.071 67 I HN 0.322 nan 8.210 nan 0.000 0.419 68 L N 0.559 121.750 121.223 -0.053 0.000 2.046 68 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 68 L C 2.518 179.377 176.870 -0.019 0.000 1.077 68 L CA 1.516 56.337 54.840 -0.031 0.000 0.747 68 L CB -0.439 41.620 42.059 -0.000 0.000 0.896 68 L HN -0.059 nan 8.230 nan 0.000 0.432 69 V N -0.300 119.605 119.914 -0.016 0.000 2.343 69 V HA -0.216 3.904 4.120 -0.001 0.000 0.247 69 V C 2.541 178.588 176.094 -0.077 0.000 1.051 69 V CA 1.790 64.069 62.300 -0.034 0.000 1.036 69 V CB -1.434 30.371 31.823 -0.030 0.000 0.654 69 V HN 0.631 nan 8.190 nan 0.000 0.451 70 G N -1.296 107.420 108.800 -0.140 0.000 2.422 70 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.218 70 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.218 70 G C 1.503 176.356 174.900 -0.077 0.000 1.146 70 G CA 0.678 45.696 45.100 -0.136 0.000 0.769 70 G HN 0.536 nan 8.290 nan 0.000 0.547 71 Q N -0.335 119.427 119.800 -0.064 0.000 2.119 71 Q HA 0.057 4.396 4.340 -0.001 0.000 0.201 71 Q C 2.575 178.561 176.000 -0.024 0.000 0.972 71 Q CA 0.752 56.530 55.803 -0.041 0.000 0.847 71 Q CB -0.154 28.561 28.738 -0.039 0.000 0.903 71 Q HN 0.512 nan 8.270 nan 0.000 0.433 72 I N 1.103 121.661 120.570 -0.019 0.000 2.208 72 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 72 I C 1.535 177.652 176.117 0.001 0.000 1.097 72 I CA 1.067 62.364 61.300 -0.005 0.000 1.363 72 I CB -0.179 37.821 38.000 0.000 0.000 1.051 72 I HN 0.152 nan 8.210 nan 0.000 0.413 73 D N 0.673 121.069 120.400 -0.007 0.000 2.178 73 D HA -0.166 4.473 4.640 -0.001 0.000 0.201 73 D C 1.745 178.062 176.300 0.028 0.000 0.980 73 D CA 1.087 55.091 54.000 0.008 0.000 0.842 73 D CB -0.338 40.456 40.800 -0.009 0.000 0.948 73 D HN 0.303 nan 8.370 nan 0.000 0.472 74 D N 0.525 120.927 120.400 0.003 0.000 2.104 74 D HA -0.117 4.522 4.640 -0.001 0.000 0.194 74 D C 2.018 178.344 176.300 0.043 0.000 0.994 74 D CA 1.414 55.415 54.000 0.001 0.000 0.830 74 D CB -0.303 40.480 40.800 -0.028 0.000 0.959 74 D HN 0.154 nan 8.370 nan 0.000 0.452 75 A N 0.610 123.448 122.820 0.030 0.000 1.930 75 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 75 A C 2.082 179.694 177.584 0.048 0.000 1.175 75 A CA 0.693 52.751 52.037 0.035 0.000 0.627 75 A CB -0.537 18.474 19.000 0.017 0.000 0.815 75 A HN 0.131 nan 8.150 nan 0.000 0.443 76 L N -0.346 120.904 121.223 0.044 0.000 2.042 76 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 76 L C 2.281 179.179 176.870 0.047 0.000 1.076 76 L CA 2.516 57.377 54.840 0.035 0.000 0.749 76 L CB -1.667 40.409 42.059 0.027 0.000 0.893 76 L HN 0.724 nan 8.230 nan 0.000 0.432 77 H N -0.922 118.143 119.070 -0.010 0.000 2.319 77 H HA -0.191 4.365 4.556 -0.000 0.000 0.297 77 H C 2.259 177.582 175.328 -0.007 0.000 1.097 77 H CA 2.155 58.198 56.048 -0.009 0.000 1.285 77 H CB 0.024 29.780 29.762 -0.010 0.000 1.368 77 H HN 0.272 nan 8.280 nan 0.000 0.495 78 L N -0.216 121.109 121.223 0.171 0.000 2.027 78 L HA -0.113 4.226 4.340 -0.001 0.000 0.206 78 L C 2.964 179.848 176.870 0.022 0.000 1.074 78 L CA 0.954 55.858 54.840 0.106 0.000 0.745 78 L CB -0.656 41.456 42.059 0.088 0.000 0.898 78 L HN 0.435 nan 8.230 nan 0.000 0.433 79 A N -0.021 122.807 122.820 0.014 0.000 1.908 79 A HA -0.281 4.038 4.320 -0.001 0.000 0.218 79 A C 2.191 179.757 177.584 -0.030 0.000 1.181 79 A CA 2.184 54.218 52.037 -0.005 0.000 0.627 79 A CB -0.874 18.126 19.000 -0.001 0.000 0.818 79 A HN 0.522 nan 8.150 nan 0.000 0.445 80 N N -0.406 118.259 118.700 -0.058 0.000 2.120 80 N HA -0.147 4.592 4.740 -0.001 0.000 0.188 80 N C 1.300 176.749 175.510 -0.102 0.000 1.024 80 N CA 1.298 54.293 53.050 -0.090 0.000 0.852 80 N CB -0.145 38.259 38.487 -0.138 0.000 1.003 80 N HN 0.619 nan 8.380 nan 0.000 0.424 81 E N -0.329 119.798 120.200 -0.122 0.000 2.512 81 E HA 0.016 4.366 4.350 -0.001 0.000 0.195 81 E C 0.576 177.152 176.600 -0.039 0.000 1.083 81 E CA 0.109 56.457 56.400 -0.087 0.000 0.873 81 E CB -0.161 29.491 29.700 -0.080 0.000 0.897 81 E HN 0.518 nan 8.360 nan 0.000 0.514 82 G N 2.165 110.945 108.800 -0.032 0.000 2.153 82 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.252 82 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.252 82 G C 0.145 175.040 174.900 -0.007 0.000 0.994 82 G CA 0.185 45.275 45.100 -0.018 0.000 0.698 82 G HN 0.197 nan 8.290 nan 0.000 0.521 83 K N 0.864 121.263 120.400 -0.002 0.000 2.319 83 K HA 0.465 4.784 4.320 -0.001 0.000 0.237 83 K C 1.796 178.401 176.600 0.009 0.000 1.113 83 K CA -0.311 55.980 56.287 0.007 0.000 1.072 83 K CB 0.916 33.427 32.500 0.019 0.000 1.734 83 K HN 0.125 nan 8.250 nan 0.000 0.429 84 V N 1.735 121.652 119.914 0.005 0.000 2.231 84 V HA -0.353 3.767 4.120 -0.001 0.000 0.248 84 V C 1.968 178.066 176.094 0.007 0.000 1.054 84 V CA 1.675 63.978 62.300 0.005 0.000 1.015 84 V CB -0.368 31.457 31.823 0.003 0.000 0.638 84 V HN 0.612 nan 8.190 nan 0.000 0.444 85 K N 0.447 120.851 120.400 0.006 0.000 2.097 85 K HA -0.182 4.137 4.320 -0.001 0.000 0.206 85 K C 2.126 178.730 176.600 0.008 0.000 1.049 85 K CA 1.656 57.947 56.287 0.006 0.000 0.933 85 K CB -0.271 32.232 32.500 0.005 0.000 0.717 85 K HN 0.709 nan 8.250 nan 0.000 0.442 86 E N 0.738 120.944 120.200 0.011 0.000 2.216 86 E HA -0.064 4.285 4.350 -0.001 0.000 0.192 86 E C 1.901 178.510 176.600 0.015 0.000 0.988 86 E CA 0.932 57.340 56.400 0.013 0.000 0.834 86 E CB -0.118 29.591 29.700 0.016 0.000 0.772 86 E HN 0.249 nan 8.360 nan 0.000 0.479 87 A N 1.596 124.426 122.820 0.017 0.000 1.969 87 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 87 A C 2.195 179.786 177.584 0.012 0.000 1.169 87 A CA 1.294 53.342 52.037 0.018 0.000 0.635 87 A CB -0.372 18.638 19.000 0.017 0.000 0.810 87 A HN 0.222 nan 8.150 nan 0.000 0.445 88 Q N -0.686 119.120 119.800 0.009 0.000 2.083 88 Q HA 0.021 4.360 4.340 -0.001 0.000 0.198 88 Q C 2.403 178.406 176.000 0.005 0.000 0.969 88 Q CA 1.109 56.916 55.803 0.007 0.000 0.838 88 Q CB -0.340 28.402 28.738 0.006 0.000 0.900 88 Q HN 0.654 nan 8.270 nan 0.000 0.436 89 A N 1.143 123.966 122.820 0.005 0.000 1.933 89 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 89 A C 2.245 179.829 177.584 0.000 0.000 1.175 89 A CA 1.627 53.666 52.037 0.002 0.000 0.628 89 A CB -0.657 18.344 19.000 0.002 0.000 0.814 89 A HN 0.388 nan 8.150 nan 0.000 0.444 90 A N -0.307 122.514 122.820 0.002 0.000 1.929 90 A HA 0.279 4.598 4.320 -0.001 0.000 0.216 90 A C 2.474 180.057 177.584 -0.002 0.000 1.176 90 A CA 1.678 53.715 52.037 -0.001 0.000 0.628 90 A CB -0.914 18.088 19.000 0.004 0.000 0.816 90 A HN 0.986 nan 8.150 nan 0.000 0.444 91 A N -0.185 122.637 122.820 0.002 0.000 1.883 91 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 91 A C 1.923 179.507 177.584 -0.001 0.000 1.186 91 A CA 1.704 53.742 52.037 0.002 0.000 0.624 91 A CB -0.516 18.488 19.000 0.006 0.000 0.822 91 A HN 0.464 nan 8.150 nan 0.000 0.444 92 E N -0.367 119.833 120.200 -0.001 0.000 2.160 92 E HA -0.244 4.105 4.350 -0.001 0.000 0.195 92 E C 2.068 178.663 176.600 -0.007 0.000 0.991 92 E CA 1.480 57.879 56.400 -0.002 0.000 0.810 92 E CB -0.226 29.474 29.700 -0.001 0.000 0.742 92 E HN 0.790 nan 8.360 nan 0.000 0.466 93 Q N -0.074 119.720 119.800 -0.011 0.000 2.297 93 Q HA -0.005 4.334 4.340 -0.001 0.000 0.204 93 Q C 2.271 178.256 176.000 -0.024 0.000 0.962 93 Q CA 0.329 56.122 55.803 -0.017 0.000 0.879 93 Q CB 0.041 28.769 28.738 -0.017 0.000 0.947 93 Q HN 0.275 nan 8.270 nan 0.000 0.462 94 L N 0.371 121.581 121.223 -0.022 0.000 2.187 94 L HA -0.229 4.110 4.340 -0.001 0.000 0.213 94 L C 1.927 178.771 176.870 -0.043 0.000 1.100 94 L CA 1.172 55.994 54.840 -0.031 0.000 0.765 94 L CB -0.528 41.520 42.059 -0.019 0.000 0.904 94 L HN 0.153 nan 8.230 nan 0.000 0.437 95 K N -0.350 120.031 120.400 -0.031 0.000 2.280 95 K HA -0.093 4.226 4.320 -0.001 0.000 0.202 95 K C 2.025 178.594 176.600 -0.052 0.000 1.047 95 K CA 1.490 57.757 56.287 -0.033 0.000 0.942 95 K CB -0.250 32.244 32.500 -0.011 0.000 0.739 95 K HN 0.335 nan 8.250 nan 0.000 0.457 96 T N 0.686 115.210 114.554 -0.050 0.000 2.821 96 T HA -0.088 4.261 4.350 -0.001 0.000 0.267 96 T C 1.913 176.562 174.700 -0.084 0.000 1.046 96 T CA 1.557 63.623 62.100 -0.055 0.000 1.139 96 T CB -0.217 68.626 68.868 -0.042 0.000 0.871 96 T HN 0.252 nan 8.240 nan 0.000 0.454 97 T N 1.506 116.002 114.554 -0.097 0.000 2.777 97 T HA -0.099 4.250 4.350 -0.001 0.000 0.266 97 T C 2.364 176.935 174.700 -0.214 0.000 1.040 97 T CA 1.053 63.071 62.100 -0.136 0.000 1.141 97 T CB -0.775 68.018 68.868 -0.124 0.000 0.868 97 T HN 0.450 nan 8.240 nan 0.000 0.444 98 C N 1.979 121.149 119.300 -0.217 0.000 2.393 98 C HA -0.126 4.333 4.460 -0.001 0.000 0.276 98 C C 2.685 177.361 174.990 -0.524 0.000 1.215 98 C CA 0.796 59.596 59.018 -0.363 0.000 1.743 98 C CB -1.512 26.119 27.740 -0.183 0.000 2.044 98 C HN 0.651 nan 8.230 nan 0.000 0.464 99 N N 0.914 119.475 118.700 -0.231 0.000 2.171 99 N HA -0.034 4.705 4.740 -0.001 0.000 0.184 99 N C 1.917 177.366 175.510 -0.102 0.000 1.021 99 N CA 1.051 54.035 53.050 -0.111 0.000 0.854 99 N CB -0.235 38.234 38.487 -0.030 0.000 0.994 99 N HN 0.516 nan 8.380 nan 0.000 0.426 100 A N 0.571 123.321 122.820 -0.117 0.000 1.908 100 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 100 A C 2.497 180.022 177.584 -0.097 0.000 1.181 100 A CA 1.143 53.125 52.037 -0.092 0.000 0.627 100 A CB -1.143 17.806 19.000 -0.085 0.000 0.818 100 A HN 0.535 nan 8.150 nan 0.000 0.445 101 C N -0.830 118.383 119.300 -0.145 0.000 2.476 101 C HA -0.070 4.389 4.460 -0.001 0.000 0.278 101 C C 2.566 177.591 174.990 0.059 0.000 1.274 101 C CA 1.300 60.282 59.018 -0.060 0.000 1.713 101 C CB -1.562 26.064 27.740 -0.191 0.000 2.039 101 C HN 0.762 nan 8.230 nan 0.000 0.484 102 H N -0.493 118.593 119.070 0.026 0.000 2.390 102 H HA -0.203 4.352 4.556 -0.002 0.000 0.298 102 H C 2.321 177.648 175.328 -0.001 0.000 1.106 102 H CA 1.831 57.904 56.048 0.041 0.000 1.297 102 H CB -0.099 29.681 29.762 0.031 0.000 1.375 102 H HN 0.524 nan 8.280 nan 0.000 0.509 103 Q N 0.733 120.573 119.800 0.066 0.000 2.135 103 Q HA -0.125 4.214 4.340 -0.001 0.000 0.204 103 Q C 1.938 177.883 176.000 -0.092 0.000 0.981 103 Q CA 1.551 57.347 55.803 -0.011 0.000 0.856 103 Q CB 0.225 28.940 28.738 -0.038 0.000 0.902 103 Q HN 0.417 nan 8.270 nan 0.000 0.425 104 K N -1.590 118.687 120.400 -0.205 0.000 2.067 104 K HA -0.025 4.294 4.320 -0.001 0.000 0.203 104 K C 0.951 177.214 176.600 -0.562 0.000 1.048 104 K CA 1.041 57.012 56.287 -0.527 0.000 0.954 104 K CB 0.264 32.200 32.500 -0.940 0.000 0.737 104 K HN 0.246 nan 8.250 nan 0.000 0.444 105 Y N -0.145 120.223 120.300 0.115 0.000 2.527 105 Y HA 0.241 4.790 4.550 -0.001 0.000 0.247 105 Y C 0.883 176.854 175.900 0.118 0.000 1.138 105 Y CA -0.807 57.367 58.100 0.123 0.000 1.228 105 Y CB 0.651 39.242 38.460 0.218 0.000 1.252 105 Y HN -0.104 nan 8.280 nan 0.000 0.531 106 R N 0.000 120.628 120.500 0.213 0.000 2.786 106 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 106 R CA 0.000 56.186 56.100 0.143 0.000 0.921 106 R CB 0.000 30.351 30.300 0.085 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535