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 3ifk_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAF 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.023 176.000 0.039 0.000 1.003 3 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 3 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 4 L N 0.998 122.251 121.223 0.050 0.000 2.354 4 L HA 0.393 4.688 4.340 -0.075 0.000 0.212 4 L C -0.015 176.908 176.870 0.088 0.000 1.091 4 L CA 2.129 57.020 54.840 0.085 0.000 0.828 4 L CB 0.262 42.379 42.059 0.097 0.000 0.973 4 L HN 0.356 nan 8.230 nan 0.000 0.461 5 T N -2.361 112.230 114.554 0.061 0.000 0.541 5 T HA -0.244 4.061 4.350 -0.075 0.000 0.774 5 T C 0.749 175.479 174.700 0.050 0.000 0.992 5 T CA 0.865 62.992 62.100 0.044 0.000 4.077 5 T CB -1.225 67.657 68.868 0.024 0.000 2.303 5 T HN 0.706 nan 8.240 nan 0.000 0.398 6 E N 1.612 121.834 120.200 0.037 0.000 2.058 6 E HA -0.230 4.076 4.350 -0.075 0.000 0.194 6 E C 1.770 178.386 176.600 0.025 0.000 0.997 6 E CA 1.714 58.138 56.400 0.039 0.000 0.801 6 E CB -0.203 29.511 29.700 0.024 0.000 0.746 6 E HN 0.848 nan 8.360 nan 0.000 0.450 7 E N -0.112 120.087 120.200 -0.002 0.000 2.107 7 E HA -0.210 4.096 4.350 -0.075 0.000 0.191 7 E C 2.240 178.794 176.600 -0.076 0.000 0.982 7 E CA 1.030 57.413 56.400 -0.029 0.000 0.809 7 E CB 0.084 29.765 29.700 -0.031 0.000 0.756 7 E HN 0.334 nan 8.360 nan 0.000 0.459 8 Q N 0.545 120.286 119.800 -0.098 0.000 2.084 8 Q HA -0.156 4.139 4.340 -0.075 0.000 0.202 8 Q C 2.480 178.345 176.000 -0.225 0.000 0.978 8 Q CA 1.753 57.397 55.803 -0.265 0.000 0.844 8 Q CB -0.288 28.371 28.738 -0.132 0.000 0.898 8 Q HN 0.527 nan 8.270 nan 0.000 0.426 9 I N -1.310 119.321 120.570 0.100 0.000 2.252 9 I HA -0.172 3.953 4.170 -0.075 0.000 0.245 9 I C 2.102 178.378 176.117 0.266 0.000 1.102 9 I CA 1.537 63.048 61.300 0.351 0.000 1.385 9 I CB -0.398 37.803 38.000 0.335 0.000 1.064 9 I HN 0.082 nan 8.210 nan 0.000 0.414 10 A N 1.071 123.941 122.820 0.084 0.000 1.908 10 A HA -0.256 4.020 4.320 -0.075 0.000 0.218 10 A C 2.139 179.731 177.584 0.014 0.000 1.181 10 A CA 2.157 54.206 52.037 0.020 0.000 0.627 10 A CB -0.756 18.239 19.000 -0.009 0.000 0.818 10 A HN 0.642 nan 8.150 nan 0.000 0.445 11 E N -1.037 119.125 120.200 -0.062 0.000 2.107 11 E HA -0.067 4.238 4.350 -0.075 0.000 0.191 11 E C 1.607 178.248 176.600 0.068 0.000 0.982 11 E CA 1.053 57.401 56.400 -0.087 0.000 0.809 11 E CB -0.275 29.283 29.700 -0.236 0.000 0.756 11 E HN 0.757 nan 8.360 nan 0.000 0.459 12 F N 0.880 121.007 119.950 0.296 0.000 2.134 12 F HA -0.214 4.279 4.527 -0.056 0.000 0.299 12 F C 2.388 178.536 175.800 0.580 0.000 1.097 12 F CA 0.437 58.763 58.000 0.543 0.000 1.264 12 F CB -0.029 39.303 39.000 0.554 0.000 1.001 12 F HN -0.117 nan 8.300 nan 0.000 0.479 13 K N 0.814 121.438 120.400 0.374 0.000 2.063 13 K HA -0.227 4.048 4.320 -0.075 0.000 0.208 13 K C 1.925 178.546 176.600 0.036 0.000 1.048 13 K CA 1.574 57.745 56.287 -0.192 0.000 0.928 13 K CB -0.535 31.672 32.500 -0.488 0.000 0.713 13 K HN 0.420 nan 8.250 nan 0.000 0.442 14 E N 0.077 120.333 120.200 0.094 0.000 2.072 14 E HA -0.130 4.175 4.350 -0.075 0.000 0.191 14 E C 1.825 178.524 176.600 0.165 0.000 0.985 14 E CA 1.042 57.496 56.400 0.090 0.000 0.801 14 E CB -0.038 29.700 29.700 0.063 0.000 0.750 14 E HN 0.203 nan 8.360 nan 0.000 0.452 15 A N 0.739 123.731 122.820 0.287 0.000 1.902 15 A HA -0.154 4.121 4.320 -0.075 0.000 0.217 15 A C 2.031 179.784 177.584 0.282 0.000 1.181 15 A CA 1.231 53.495 52.037 0.379 0.000 0.623 15 A CB -0.987 18.366 19.000 0.587 0.000 0.818 15 A HN 0.542 nan 8.150 nan 0.000 0.443 16 F N 2.154 122.013 119.950 -0.151 0.000 2.120 16 F HA -0.257 4.218 4.527 -0.086 0.000 0.300 16 F C 2.660 178.358 175.800 -0.171 0.000 1.095 16 F CA 2.203 59.807 58.000 -0.661 0.000 1.249 16 F CB -0.168 38.433 39.000 -0.665 0.000 0.995 16 F HN 0.321 nan 8.300 nan 0.000 0.480 17 S N 0.144 115.858 115.700 0.025 0.000 2.474 17 S HA -0.127 4.298 4.470 -0.075 0.000 0.235 17 S C 1.922 176.492 174.600 -0.050 0.000 0.997 17 S CA 1.044 59.227 58.200 -0.029 0.000 0.949 17 S CB -1.015 62.202 63.200 0.029 0.000 0.766 17 S HN 0.518 nan 8.310 nan 0.000 0.517 18 L N -0.982 120.254 121.223 0.022 0.000 2.275 18 L HA 0.091 4.386 4.340 -0.075 0.000 0.215 18 L C 1.933 178.688 176.870 -0.191 0.000 1.119 18 L CA 1.150 55.966 54.840 -0.039 0.000 0.790 18 L CB -0.389 41.691 42.059 0.034 0.000 0.919 18 L HN 0.311 nan 8.230 nan 0.000 0.443 19 F N -0.968 118.846 119.950 -0.227 0.000 2.453 19 F HA 0.017 4.526 4.527 -0.029 0.000 0.284 19 F C 1.233 176.837 175.800 -0.326 0.000 1.065 19 F CA -0.177 57.675 58.000 -0.247 0.000 1.411 19 F CB 0.203 39.039 39.000 -0.273 0.000 1.131 19 F HN -0.078 nan 8.300 nan 0.000 0.582 20 D N 0.984 121.186 120.400 -0.330 0.000 2.551 20 D HA 0.047 4.642 4.640 -0.075 0.000 0.223 20 D C 1.059 177.271 176.300 -0.146 0.000 1.144 20 D CA 0.344 54.147 54.000 -0.328 0.000 1.025 20 D CB 0.117 40.576 40.800 -0.567 0.000 1.085 20 D HN 0.092 nan 8.370 nan 0.000 0.506 21 K N 0.689 121.025 120.400 -0.106 0.000 2.103 21 K HA -0.101 4.174 4.320 -0.075 0.000 0.204 21 K C 1.028 177.600 176.600 -0.046 0.000 1.052 21 K CA 1.198 57.438 56.287 -0.077 0.000 0.945 21 K CB 0.219 32.669 32.500 -0.083 0.000 0.722 21 K HN 0.402 nan 8.250 nan 0.000 0.443 22 D N -0.573 119.806 120.400 -0.035 0.000 2.352 22 D HA -0.009 4.586 4.640 -0.075 0.000 0.232 22 D C 0.935 177.234 176.300 -0.003 0.000 1.055 22 D CA 0.701 54.692 54.000 -0.016 0.000 0.891 22 D CB -0.264 40.531 40.800 -0.008 0.000 0.897 22 D HN 0.255 nan 8.370 nan 0.000 0.529 23 G N 1.852 110.650 108.800 -0.004 0.000 2.187 23 G HA2 -0.361 3.554 3.960 -0.075 0.000 0.261 23 G HA3 -0.361 3.554 3.960 -0.075 0.000 0.261 23 G C 0.661 175.589 174.900 0.047 0.000 1.000 23 G CA 0.668 45.781 45.100 0.022 0.000 0.718 23 G HN 0.590 nan 8.290 nan 0.000 0.519 24 D N -0.254 120.175 120.400 0.048 0.000 2.349 24 D HA 0.286 4.881 4.640 -0.075 0.000 0.224 24 D C 1.768 178.132 176.300 0.106 0.000 1.029 24 D CA 0.750 54.786 54.000 0.060 0.000 0.879 24 D CB -0.604 40.222 40.800 0.044 0.000 0.906 24 D HN 1.545 nan 8.370 nan 0.000 0.528 25 G N 0.160 109.069 108.800 0.181 0.000 2.175 25 G HA2 -0.220 3.695 3.960 -0.075 0.000 0.244 25 G HA3 -0.220 3.695 3.960 -0.075 0.000 0.244 25 G C 0.345 175.506 174.900 0.436 0.000 0.982 25 G CA 0.527 45.805 45.100 0.297 0.000 0.641 25 G HN 0.875 nan 8.290 nan 0.000 0.527 26 T N -1.512 113.228 114.554 0.309 0.000 2.903 26 T HA 0.756 5.061 4.350 -0.075 0.000 0.299 26 T C -0.414 174.334 174.700 0.080 0.000 1.093 26 T CA -0.887 61.383 62.100 0.283 0.000 1.002 26 T CB 2.543 71.504 68.868 0.156 0.000 1.127 26 T HN 0.609 nan 8.240 nan 0.000 0.488 27 I N 1.892 122.494 120.570 0.054 0.000 2.354 27 I HA 0.447 4.572 4.170 -0.075 0.000 0.292 27 I C 0.467 176.611 176.117 0.046 0.000 0.989 27 I CA -0.669 60.608 61.300 -0.039 0.000 1.188 27 I CB 1.994 39.940 38.000 -0.090 0.000 1.342 27 I HN 0.671 nan 8.210 nan 0.000 0.457 28 T N 2.339 116.915 114.554 0.037 0.000 2.952 28 T HA 0.189 4.495 4.350 -0.075 0.000 0.286 28 T C 1.334 176.063 174.700 0.048 0.000 1.024 28 T CA -0.264 61.861 62.100 0.042 0.000 1.029 28 T CB 1.503 70.388 68.868 0.029 0.000 1.094 28 T HN 0.837 nan 8.240 nan 0.000 0.515 29 T N 0.968 115.548 114.554 0.043 0.000 2.803 29 T HA -0.125 4.180 4.350 -0.075 0.000 0.269 29 T C 1.647 176.372 174.700 0.042 0.000 1.052 29 T CA 1.236 63.363 62.100 0.045 0.000 1.136 29 T CB -0.277 68.611 68.868 0.034 0.000 0.864 29 T HN 0.591 nan 8.240 nan 0.000 0.467 30 K N 1.297 121.715 120.400 0.029 0.000 2.032 30 K HA -0.093 4.182 4.320 -0.075 0.000 0.209 30 K C 2.599 179.209 176.600 0.016 0.000 1.048 30 K CA 1.885 58.183 56.287 0.017 0.000 0.927 30 K CB -0.196 32.310 32.500 0.009 0.000 0.712 30 K HN 0.524 nan 8.250 nan 0.000 0.441 31 E N 0.373 120.586 120.200 0.022 0.000 2.072 31 E HA -0.171 4.135 4.350 -0.075 0.000 0.191 31 E C 1.947 178.583 176.600 0.059 0.000 0.985 31 E CA 0.763 57.171 56.400 0.013 0.000 0.801 31 E CB -0.050 29.655 29.700 0.008 0.000 0.750 31 E HN 0.089 nan 8.360 nan 0.000 0.452 32 L N 0.651 121.958 121.223 0.139 0.000 2.046 32 L HA -0.046 4.249 4.340 -0.075 0.000 0.208 32 L C 2.135 179.080 176.870 0.125 0.000 1.077 32 L CA 2.177 57.161 54.840 0.240 0.000 0.747 32 L CB -0.953 41.223 42.059 0.195 0.000 0.896 32 L HN 0.096 nan 8.230 nan 0.000 0.432 33 G N -1.991 106.848 108.800 0.066 0.000 2.418 33 G HA2 -0.331 3.584 3.960 -0.075 0.000 0.217 33 G HA3 -0.331 3.584 3.960 -0.075 0.000 0.217 33 G C 1.580 176.483 174.900 0.005 0.000 1.158 33 G CA 1.286 46.407 45.100 0.035 0.000 0.771 33 G HN 0.480 nan 8.290 nan 0.000 0.545 34 T N -0.047 114.497 114.554 -0.017 0.000 2.746 34 T HA -0.123 4.182 4.350 -0.075 0.000 0.267 34 T C 2.403 177.047 174.700 -0.095 0.000 1.039 34 T CA 1.946 64.015 62.100 -0.051 0.000 1.142 34 T CB -0.333 68.503 68.868 -0.053 0.000 0.866 34 T HN 0.007 nan 8.240 nan 0.000 0.444 35 V N 1.917 121.735 119.914 -0.160 0.000 2.295 35 V HA -0.145 3.930 4.120 -0.075 0.000 0.246 35 V C 2.885 178.901 176.094 -0.130 0.000 1.049 35 V CA 1.909 64.038 62.300 -0.285 0.000 1.024 35 V CB -0.629 30.720 31.823 -0.791 0.000 0.648 35 V HN 0.477 nan 8.190 nan 0.000 0.447 36 M N -0.348 119.237 119.600 -0.025 0.000 2.082 36 M HA -0.200 4.235 4.480 -0.075 0.000 0.258 36 M C 2.311 178.613 176.300 0.003 0.000 1.069 36 M CA 1.875 57.192 55.300 0.030 0.000 1.102 36 M CB -1.313 31.324 32.600 0.061 0.000 1.336 36 M HN 0.312 nan 8.290 nan 0.000 0.404 37 R N -0.051 120.443 120.500 -0.010 0.000 2.081 37 R HA -0.104 4.192 4.340 -0.075 0.000 0.235 37 R C 2.375 178.661 176.300 -0.024 0.000 1.131 37 R CA 1.809 57.901 56.100 -0.013 0.000 0.960 37 R CB -0.651 29.641 30.300 -0.014 0.000 0.856 37 R HN 0.547 nan 8.270 nan 0.000 0.436 38 S N 1.081 116.754 115.700 -0.045 0.000 2.419 38 S HA -0.095 4.330 4.470 -0.075 0.000 0.235 38 S C 1.779 176.357 174.600 -0.037 0.000 1.019 38 S CA 0.969 59.139 58.200 -0.051 0.000 0.982 38 S CB -0.263 62.888 63.200 -0.081 0.000 0.789 38 S HN 0.282 nan 8.310 nan 0.000 0.490 39 L N 0.982 122.187 121.223 -0.029 0.000 2.612 39 L HA 0.287 4.582 4.340 -0.075 0.000 0.230 39 L C 1.895 178.765 176.870 0.001 0.000 1.140 39 L CA 0.309 55.144 54.840 -0.008 0.000 0.896 39 L CB -0.842 41.223 42.059 0.009 0.000 1.065 39 L HN 0.618 nan 8.230 nan 0.000 0.447 40 G N -0.110 108.687 108.800 -0.004 0.000 2.168 40 G HA2 -0.326 3.589 3.960 -0.075 0.000 0.263 40 G HA3 -0.326 3.589 3.960 -0.075 0.000 0.263 40 G C 0.276 175.179 174.900 0.005 0.000 0.977 40 G CA 0.199 45.299 45.100 -0.000 0.000 0.659 40 G HN 0.395 nan 8.290 nan 0.000 0.533 41 Q N -0.486 119.319 119.800 0.010 0.000 2.318 41 Q HA 0.642 4.937 4.340 -0.075 0.000 0.222 41 Q C 0.345 176.352 176.000 0.011 0.000 1.003 41 Q CA 0.015 55.827 55.803 0.015 0.000 0.936 41 Q CB 0.442 29.195 28.738 0.025 0.000 1.204 41 Q HN 0.358 nan 8.270 nan 0.000 0.524 42 N N 1.071 119.778 118.700 0.012 0.000 2.733 42 N HA 0.273 4.968 4.740 -0.075 0.000 0.271 42 N C -2.637 172.881 175.510 0.013 0.000 1.720 42 N CA -0.889 52.167 53.050 0.010 0.000 0.803 42 N CB 0.964 39.455 38.487 0.006 0.000 1.208 42 N HN 0.356 nan 8.380 nan 0.000 0.498 43 P HA 0.047 nan 4.420 nan 0.000 0.269 43 P C 0.112 177.422 177.300 0.017 0.000 1.209 43 P CA -0.066 63.047 63.100 0.021 0.000 0.776 43 P CB 0.632 32.350 31.700 0.031 0.000 0.876 44 T N -1.176 113.387 114.554 0.015 0.000 2.882 44 T HA 0.105 4.410 4.350 -0.075 0.000 0.287 44 T C 1.336 176.044 174.700 0.015 0.000 1.014 44 T CA -0.616 61.491 62.100 0.012 0.000 1.049 44 T CB 0.638 69.512 68.868 0.010 0.000 1.001 44 T HN 0.321 nan 8.240 nan 0.000 0.525 45 E N 1.181 121.388 120.200 0.013 0.000 2.130 45 E HA -0.205 4.100 4.350 -0.075 0.000 0.196 45 E C 2.392 179.000 176.600 0.014 0.000 0.998 45 E CA 1.679 58.088 56.400 0.014 0.000 0.806 45 E CB -1.085 28.622 29.700 0.012 0.000 0.738 45 E HN 0.852 nan 8.360 nan 0.000 0.459 46 A N 1.413 124.240 122.820 0.012 0.000 1.902 46 A HA -0.216 4.059 4.320 -0.075 0.000 0.217 46 A C 2.108 179.699 177.584 0.012 0.000 1.181 46 A CA 1.631 53.674 52.037 0.010 0.000 0.623 46 A CB -0.455 18.549 19.000 0.008 0.000 0.818 46 A HN 0.241 nan 8.150 nan 0.000 0.443 47 E N -0.561 119.647 120.200 0.013 0.000 2.051 47 E HA -0.165 4.140 4.350 -0.075 0.000 0.192 47 E C 1.894 178.507 176.600 0.020 0.000 0.991 47 E CA 1.070 57.479 56.400 0.015 0.000 0.799 47 E CB -0.223 29.488 29.700 0.017 0.000 0.748 47 E HN 0.373 nan 8.360 nan 0.000 0.449 48 L N 1.015 122.253 121.223 0.026 0.000 1.989 48 L HA -0.225 4.070 4.340 -0.075 0.000 0.211 48 L C 2.492 179.379 176.870 0.029 0.000 1.071 48 L CA 1.719 56.580 54.840 0.034 0.000 0.749 48 L CB -1.131 40.950 42.059 0.036 0.000 0.890 48 L HN 0.123 nan 8.230 nan 0.000 0.431 49 Q N -0.136 119.678 119.800 0.022 0.000 2.061 49 Q HA -0.252 4.043 4.340 -0.075 0.000 0.204 49 Q C 1.979 177.988 176.000 0.015 0.000 0.984 49 Q CA 2.254 58.068 55.803 0.019 0.000 0.846 49 Q CB -0.380 28.367 28.738 0.015 0.000 0.902 49 Q HN 0.530 nan 8.270 nan 0.000 0.421 50 D N -1.468 118.939 120.400 0.012 0.000 2.144 50 D HA -0.139 4.456 4.640 -0.075 0.000 0.199 50 D C 1.749 178.051 176.300 0.004 0.000 0.984 50 D CA 1.365 55.369 54.000 0.007 0.000 0.834 50 D CB 0.040 40.843 40.800 0.005 0.000 0.955 50 D HN 0.299 nan 8.370 nan 0.000 0.465 51 M N -0.273 119.333 119.600 0.010 0.000 2.086 51 M HA -0.142 4.293 4.480 -0.075 0.000 0.261 51 M C 1.794 178.096 176.300 0.003 0.000 1.067 51 M CA 0.835 56.138 55.300 0.005 0.000 1.116 51 M CB -0.094 32.516 32.600 0.016 0.000 1.348 51 M HN 0.141 nan 8.290 nan 0.000 0.407 52 I N 0.773 121.353 120.570 0.017 0.000 2.208 52 I HA -0.296 3.829 4.170 -0.075 0.000 0.245 52 I C 1.816 177.941 176.117 0.012 0.000 1.097 52 I CA 1.779 63.093 61.300 0.022 0.000 1.363 52 I CB -1.676 36.344 38.000 0.033 0.000 1.051 52 I HN 0.444 nan 8.210 nan 0.000 0.413 53 N N 0.562 119.266 118.700 0.008 0.000 2.188 53 N HA -0.196 4.499 4.740 -0.075 0.000 0.184 53 N C 1.502 177.008 175.510 -0.007 0.000 1.018 53 N CA 1.019 54.071 53.050 0.003 0.000 0.858 53 N CB -0.044 38.445 38.487 0.003 0.000 0.989 53 N HN 0.540 nan 8.380 nan 0.000 0.426 54 E N 0.576 120.768 120.200 -0.013 0.000 2.204 54 E HA -0.118 4.187 4.350 -0.075 0.000 0.194 54 E C 1.744 178.323 176.600 -0.035 0.000 0.989 54 E CA 1.100 57.485 56.400 -0.025 0.000 0.824 54 E CB 0.054 29.735 29.700 -0.031 0.000 0.756 54 E HN 0.374 nan 8.360 nan 0.000 0.477 55 V N -1.697 118.197 119.914 -0.034 0.000 3.556 55 V HA 0.126 4.201 4.120 -0.075 0.000 0.287 55 V C 0.438 176.516 176.094 -0.026 0.000 1.422 55 V CA -0.145 62.126 62.300 -0.049 0.000 1.038 55 V CB 0.340 32.120 31.823 -0.071 0.000 0.850 55 V HN -0.073 nan 8.190 nan 0.000 0.437 56 D N 1.921 122.317 120.400 -0.007 0.000 2.545 56 D HA 0.444 5.039 4.640 -0.075 0.000 0.227 56 D C 1.508 177.805 176.300 -0.004 0.000 1.150 56 D CA 0.676 54.681 54.000 0.007 0.000 1.046 56 D CB 0.919 41.729 40.800 0.017 0.000 1.098 56 D HN 0.426 nan 8.370 nan 0.000 0.502 57 A N 3.154 125.966 122.820 -0.015 0.000 1.978 57 A HA -0.208 4.067 4.320 -0.075 0.000 0.220 57 A C 1.688 179.265 177.584 -0.011 0.000 1.170 57 A CA 1.749 53.773 52.037 -0.021 0.000 0.636 57 A CB -0.172 18.808 19.000 -0.033 0.000 0.810 57 A HN 0.583 nan 8.150 nan 0.000 0.448 58 D N -2.588 117.810 120.400 -0.003 0.000 2.349 58 D HA 0.268 4.863 4.640 -0.075 0.000 0.214 58 D C 1.131 177.435 176.300 0.006 0.000 1.063 58 D CA 0.755 54.756 54.000 0.001 0.000 0.847 58 D CB -0.727 40.076 40.800 0.004 0.000 0.933 58 D HN 0.749 nan 8.370 nan 0.000 0.513 59 G N 2.080 110.884 108.800 0.007 0.000 2.187 59 G HA2 -0.399 3.516 3.960 -0.075 0.000 0.261 59 G HA3 -0.399 3.516 3.960 -0.075 0.000 0.261 59 G C 0.789 175.697 174.900 0.014 0.000 1.000 59 G CA 0.620 45.725 45.100 0.009 0.000 0.718 59 G HN 0.595 nan 8.290 nan 0.000 0.519 60 N N 0.286 118.998 118.700 0.019 0.000 2.449 60 N HA 0.332 5.027 4.740 -0.075 0.000 0.191 60 N C 1.705 177.231 175.510 0.027 0.000 1.161 60 N CA 0.963 54.027 53.050 0.023 0.000 0.863 60 N CB -0.300 38.203 38.487 0.026 0.000 0.980 60 N HN 1.616 nan 8.380 nan 0.000 0.458 61 G N -0.910 107.906 108.800 0.027 0.000 2.199 61 G HA2 -0.268 3.647 3.960 -0.075 0.000 0.254 61 G HA3 -0.268 3.647 3.960 -0.075 0.000 0.254 61 G C 0.097 175.021 174.900 0.039 0.000 0.982 61 G CA 0.693 45.810 45.100 0.029 0.000 0.632 61 G HN 0.886 nan 8.290 nan 0.000 0.529 62 T N -1.891 112.694 114.554 0.051 0.000 2.901 62 T HA 0.704 5.009 4.350 -0.075 0.000 0.293 62 T C -0.361 174.395 174.700 0.094 0.000 1.084 62 T CA -0.313 61.828 62.100 0.070 0.000 1.008 62 T CB 2.593 71.507 68.868 0.077 0.000 1.170 62 T HN 1.530 nan 8.240 nan 0.000 0.509 63 I N 1.334 121.983 120.570 0.132 0.000 2.312 63 I HA 0.557 4.682 4.170 -0.075 0.000 0.290 63 I C -0.625 175.698 176.117 0.343 0.000 1.008 63 I CA -0.440 60.976 61.300 0.194 0.000 1.226 63 I CB 0.635 38.749 38.000 0.189 0.000 1.371 63 I HN 0.786 nan 8.210 nan 0.000 0.468 64 D N 4.975 125.525 120.400 0.250 0.000 2.432 64 D HA 0.104 4.699 4.640 -0.075 0.000 0.258 64 D C 0.829 177.155 176.300 0.044 0.000 1.146 64 D CA -0.401 53.738 54.000 0.233 0.000 1.015 64 D CB 0.430 41.294 40.800 0.107 0.000 1.107 64 D HN 0.571 nan 8.370 nan 0.000 0.529 65 F N 0.420 120.017 119.950 -0.589 0.000 2.091 65 F HA -0.052 4.432 4.527 -0.072 0.000 0.299 65 F C -0.961 174.707 175.800 -0.221 0.000 1.103 65 F CA 1.200 58.689 58.000 -0.851 0.000 1.228 65 F CB -0.868 37.590 39.000 -0.903 0.000 0.984 65 F HN 0.291 nan 8.300 nan 0.000 0.477 66 P HA -0.173 nan 4.420 nan 0.000 0.218 66 P C 0.995 178.126 177.300 -0.282 0.000 1.148 66 P CA 1.957 64.863 63.100 -0.322 0.000 0.822 66 P CB -0.057 31.572 31.700 -0.119 0.000 0.784 67 E N -1.755 118.353 120.200 -0.154 0.000 2.072 67 E HA -0.145 4.160 4.350 -0.075 0.000 0.190 67 E C 1.772 178.300 176.600 -0.120 0.000 0.982 67 E CA 0.613 56.954 56.400 -0.099 0.000 0.803 67 E CB -0.623 29.074 29.700 -0.005 0.000 0.755 67 E HN 0.188 nan 8.360 nan 0.000 0.453 68 F N 1.727 121.544 119.950 -0.222 0.000 2.069 68 F HA -0.241 4.254 4.527 -0.054 0.000 0.298 68 F C 2.063 177.610 175.800 -0.423 0.000 1.113 68 F CA 1.355 59.233 58.000 -0.203 0.000 1.214 68 F CB -0.146 38.912 39.000 0.097 0.000 0.978 68 F HN -0.027 nan 8.300 nan 0.000 0.474 69 L N -0.212 120.671 121.223 -0.567 0.000 2.046 69 L HA -0.234 4.062 4.340 -0.075 0.000 0.208 69 L C 2.652 179.207 176.870 -0.525 0.000 1.077 69 L CA 2.221 56.658 54.840 -0.672 0.000 0.747 69 L CB -0.874 40.733 42.059 -0.754 0.000 0.896 69 L HN 0.440 nan 8.230 nan 0.000 0.432 70 T N -1.334 112.985 114.554 -0.391 0.000 2.788 70 T HA -0.318 3.987 4.350 -0.075 0.000 0.268 70 T C 1.874 176.381 174.700 -0.323 0.000 1.044 70 T CA 1.858 63.784 62.100 -0.289 0.000 1.139 70 T CB -0.223 68.531 68.868 -0.190 0.000 0.867 70 T HN 0.391 nan 8.240 nan 0.000 0.454 71 M N -0.250 119.118 119.600 -0.387 0.000 2.099 71 M HA -0.029 4.406 4.480 -0.075 0.000 0.262 71 M C 2.129 178.134 176.300 -0.490 0.000 1.067 71 M CA 1.755 56.823 55.300 -0.386 0.000 1.124 71 M CB -0.171 32.179 32.600 -0.416 0.000 1.353 71 M HN 0.225 nan 8.290 nan 0.000 0.410 72 M N 0.366 119.499 119.600 -0.778 0.000 2.175 72 M HA -0.051 4.384 4.480 -0.075 0.000 0.264 72 M C 2.464 178.348 176.300 -0.693 0.000 1.063 72 M CA 1.681 56.411 55.300 -0.949 0.000 1.119 72 M CB -1.793 29.703 32.600 -1.840 0.000 1.377 72 M HN 0.491 nan 8.290 nan 0.000 0.415 73 A N 0.517 123.000 122.820 -0.561 0.000 1.902 73 A HA -0.198 4.077 4.320 -0.075 0.000 0.217 73 A C 2.395 179.881 177.584 -0.163 0.000 1.181 73 A CA 2.004 53.890 52.037 -0.251 0.000 0.623 73 A CB -0.707 18.184 19.000 -0.181 0.000 0.818 73 A HN 0.539 nan 8.150 nan 0.000 0.443 74 R N -0.517 119.867 120.500 -0.194 0.000 2.093 74 R HA -0.122 4.173 4.340 -0.075 0.000 0.224 74 R C 2.071 178.302 176.300 -0.116 0.000 1.101 74 R CA 1.764 57.785 56.100 -0.131 0.000 0.979 74 R CB -0.245 29.975 30.300 -0.133 0.000 0.877 74 R HN 0.293 nan 8.270 nan 0.000 0.441 75 K N 1.380 121.683 120.400 -0.161 0.000 2.032 75 K HA -0.166 4.109 4.320 -0.075 0.000 0.209 75 K C 2.129 178.693 176.600 -0.059 0.000 1.048 75 K CA 2.139 58.356 56.287 -0.117 0.000 0.927 75 K CB -0.426 31.980 32.500 -0.157 0.000 0.712 75 K HN 0.287 nan 8.250 nan 0.000 0.441 76 M N 0.238 119.810 119.600 -0.048 0.000 2.080 76 M HA -0.242 4.193 4.480 -0.075 0.000 0.260 76 M C 2.091 178.400 176.300 0.015 0.000 1.068 76 M CA 1.891 57.210 55.300 0.032 0.000 1.109 76 M CB -0.192 32.474 32.600 0.109 0.000 1.342 76 M HN 0.115 nan 8.290 nan 0.000 0.405 77 K N -0.010 120.385 120.400 -0.009 0.000 2.032 77 K HA -0.211 4.064 4.320 -0.075 0.000 0.209 77 K C 1.470 178.066 176.600 -0.007 0.000 1.048 77 K CA 2.166 58.448 56.287 -0.008 0.000 0.927 77 K CB -0.179 32.307 32.500 -0.023 0.000 0.712 77 K HN 0.413 nan 8.250 nan 0.000 0.441 78 D N -0.349 120.040 120.400 -0.018 0.000 2.097 78 D HA -0.114 4.481 4.640 -0.075 0.000 0.195 78 D C 1.826 178.127 176.300 0.001 0.000 0.989 78 D CA 1.356 55.349 54.000 -0.013 0.000 0.827 78 D CB -0.513 40.272 40.800 -0.025 0.000 0.966 78 D HN 0.176 nan 8.370 nan 0.000 0.456 79 T N 1.188 115.744 114.554 0.004 0.000 2.665 79 T HA -0.156 4.149 4.350 -0.075 0.000 0.268 79 T C 1.295 176.009 174.700 0.022 0.000 1.035 79 T CA 1.450 63.560 62.100 0.017 0.000 1.151 79 T CB -0.289 68.594 68.868 0.024 0.000 0.862 79 T HN 0.155 nan 8.240 nan 0.000 0.438 80 D N 0.601 121.014 120.400 0.021 0.000 2.117 80 D HA -0.068 4.527 4.640 -0.075 0.000 0.198 80 D C 2.408 178.719 176.300 0.018 0.000 0.982 80 D CA 1.258 55.271 54.000 0.021 0.000 0.828 80 D CB -0.440 40.372 40.800 0.020 0.000 0.967 80 D HN 0.390 nan 8.370 nan 0.000 0.464 81 S N 0.608 116.316 115.700 0.014 0.000 2.383 81 S HA -0.172 4.253 4.470 -0.075 0.000 0.227 81 S C 1.771 176.386 174.600 0.026 0.000 1.026 81 S CA 1.161 59.369 58.200 0.013 0.000 0.981 81 S CB -0.038 63.166 63.200 0.006 0.000 0.818 81 S HN 0.184 nan 8.310 nan 0.000 0.472 82 E N 0.679 120.898 120.200 0.032 0.000 2.107 82 E HA -0.088 4.217 4.350 -0.075 0.000 0.191 82 E C 2.185 178.821 176.600 0.059 0.000 0.982 82 E CA 1.288 57.718 56.400 0.051 0.000 0.809 82 E CB -0.122 29.604 29.700 0.043 0.000 0.756 82 E HN 0.684 nan 8.360 nan 0.000 0.459 83 E N 0.984 121.210 120.200 0.043 0.000 2.051 83 E HA -0.224 4.081 4.350 -0.075 0.000 0.192 83 E C 2.070 178.696 176.600 0.044 0.000 0.991 83 E CA 0.885 57.311 56.400 0.043 0.000 0.799 83 E CB -0.029 29.690 29.700 0.033 0.000 0.748 83 E HN 0.250 nan 8.360 nan 0.000 0.449 84 E N 0.645 120.863 120.200 0.031 0.000 2.058 84 E HA -0.221 4.084 4.350 -0.075 0.000 0.194 84 E C 2.119 178.727 176.600 0.015 0.000 0.997 84 E CA 1.059 57.470 56.400 0.017 0.000 0.801 84 E CB -0.060 29.643 29.700 0.006 0.000 0.746 84 E HN 0.206 nan 8.360 nan 0.000 0.450 85 I N 0.651 121.239 120.570 0.030 0.000 2.226 85 I HA -0.283 3.842 4.170 -0.075 0.000 0.245 85 I C 2.787 178.986 176.117 0.137 0.000 1.100 85 I CA 1.151 62.469 61.300 0.030 0.000 1.374 85 I CB -0.338 37.713 38.000 0.086 0.000 1.057 85 I HN 0.068 nan 8.210 nan 0.000 0.413 86 R N 1.314 121.922 120.500 0.181 0.000 2.091 86 R HA -0.239 4.056 4.340 -0.075 0.000 0.238 86 R C 2.105 178.495 176.300 0.149 0.000 1.136 86 R CA 1.950 58.175 56.100 0.209 0.000 0.959 86 R CB -0.220 30.151 30.300 0.118 0.000 0.856 86 R HN 0.379 nan 8.270 nan 0.000 0.437 87 E N 0.011 120.258 120.200 0.079 0.000 2.070 87 E HA -0.220 4.085 4.350 -0.075 0.000 0.197 87 E C 1.951 178.569 176.600 0.030 0.000 1.004 87 E CA 1.748 58.175 56.400 0.045 0.000 0.805 87 E CB -0.178 29.535 29.700 0.022 0.000 0.744 87 E HN 0.537 nan 8.360 nan 0.000 0.451 88 A N 0.425 123.238 122.820 -0.012 0.000 1.968 88 A HA -0.038 4.237 4.320 -0.075 0.000 0.217 88 A C 0.947 178.478 177.584 -0.088 0.000 1.169 88 A CA 0.505 52.491 52.037 -0.085 0.000 0.638 88 A CB -0.426 18.468 19.000 -0.177 0.000 0.812 88 A HN 0.107 nan 8.150 nan 0.000 0.446 89 F N 0.000 119.950 119.950 0.001 0.000 2.286 89 F HA 0.000 4.481 4.527 -0.077 0.000 0.279 89 F CA 0.000 58.000 58.000 0.001 0.000 1.383 89 F CB 0.000 39.000 39.000 0.001 0.000 1.145 89 F HN 0.000 nan 8.300 nan 0.000 0.574