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 1hcq_1_F DATA FIRST_RESID 2 DATA SEQUENCE KETRYCAVCN DYASGYHYGV WSCEGCKAFF KRSIQGXXDY MCPATNQCTI DATA SEQUENCE DKNRRKSCQA CRLRKCYEVG MMK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.000 2 K C 0.000 176.556 176.600 -0.073 0.000 0.000 2 K CA 0.000 56.264 56.287 -0.038 0.000 0.000 2 K CB 0.000 nan 32.500 nan 0.000 0.000 3 E N 2.147 122.294 120.200 -0.089 0.000 2.383 3 E HA 0.391 4.741 4.350 0.000 0.000 0.264 3 E C -0.395 176.097 176.600 -0.180 0.000 1.050 3 E CA 0.308 56.620 56.400 -0.147 0.000 0.896 3 E CB 1.272 30.845 29.700 -0.212 0.000 0.982 3 E HN 0.420 nan 8.360 nan 0.000 0.424 4 T N 3.243 117.671 114.554 -0.211 0.000 2.723 4 T HA 0.468 4.818 4.350 0.000 0.000 0.297 4 T C -0.037 174.438 174.700 -0.376 0.000 0.925 4 T CA -0.713 61.230 62.100 -0.260 0.000 1.030 4 T CB 0.175 68.902 68.868 -0.235 0.000 0.905 4 T HN 0.278 nan 8.240 nan 0.000 0.502 5 R N 1.660 121.940 120.500 -0.368 0.000 2.837 5 R HA 0.568 4.908 4.340 0.000 0.000 0.271 5 R C -1.448 174.684 176.300 -0.281 0.000 0.993 5 R CA -1.033 54.802 56.100 -0.443 0.000 0.931 5 R CB 1.546 31.558 30.300 -0.479 0.000 1.206 5 R HN 0.444 nan 8.270 nan 0.000 0.474 6 Y N -0.116 120.226 120.300 0.069 0.000 2.360 6 Y HA 0.269 4.820 4.550 0.000 0.000 0.337 6 Y C 0.496 176.458 175.900 0.104 0.000 1.039 6 Y CA -1.558 56.584 58.100 0.070 0.000 1.109 6 Y CB 1.322 39.779 38.460 -0.004 0.000 1.201 6 Y HN 0.596 nan 8.280 nan 0.000 0.458 7 C N 2.919 122.386 119.300 0.278 0.000 2.538 7 C HA 0.310 4.770 4.460 0.000 0.000 0.408 7 C C 1.660 176.738 174.990 0.148 0.000 1.421 7 C CA 0.269 59.407 59.018 0.200 0.000 1.642 7 C CB -1.077 26.742 27.740 0.133 0.000 2.553 7 C HN 1.007 nan 8.230 nan 0.000 0.604 8 A N 4.542 127.442 122.820 0.134 0.000 2.119 8 A HA 0.066 4.386 4.320 0.000 0.000 0.217 8 A C 1.796 179.398 177.584 0.031 0.000 1.153 8 A CA 1.777 53.866 52.037 0.087 0.000 0.692 8 A CB -0.218 18.829 19.000 0.079 0.000 0.799 8 A HN 0.885 nan 8.150 nan 0.000 0.458 9 V N -1.069 118.854 119.914 0.015 0.000 2.436 9 V HA -0.144 3.976 4.120 0.000 0.000 0.240 9 V C 2.442 178.512 176.094 -0.040 0.000 1.040 9 V CA 1.658 63.944 62.300 -0.024 0.000 1.052 9 V CB -0.292 31.509 31.823 -0.038 0.000 0.707 9 V HN 0.837 nan 8.190 nan 0.000 0.469 10 C N -1.491 117.791 119.300 -0.029 0.000 3.038 10 C HA 0.458 4.918 4.460 0.000 0.000 0.279 10 C C 1.191 176.143 174.990 -0.064 0.000 1.276 10 C CA -0.069 58.916 59.018 -0.055 0.000 1.697 10 C CB -1.036 26.667 27.740 -0.063 0.000 2.032 10 C HN 0.669 nan 8.230 nan 0.000 0.636 11 N N 0.451 119.124 118.700 -0.045 0.000 2.965 11 N HA -0.155 4.585 4.740 0.000 0.000 0.232 11 N C -0.661 174.751 175.510 -0.163 0.000 0.913 11 N CA 1.619 54.600 53.050 -0.116 0.000 0.981 11 N CB -1.467 36.913 38.487 -0.178 0.000 1.077 11 N HN 0.827 nan 8.380 nan 0.000 0.589 12 D N -0.676 119.683 120.400 -0.069 0.000 2.312 12 D HA 0.194 4.834 4.640 0.000 0.000 0.248 12 D C -0.250 176.094 176.300 0.074 0.000 1.086 12 D CA -0.283 53.667 54.000 -0.083 0.000 0.948 12 D CB 0.338 41.127 40.800 -0.019 0.000 1.162 12 D HN 0.028 nan 8.370 nan 0.000 0.446 13 Y N 0.957 121.396 120.300 0.232 0.000 2.846 13 Y HA 0.172 4.722 4.550 0.000 0.000 0.352 13 Y C 1.064 177.068 175.900 0.174 0.000 1.298 13 Y CA -0.165 58.069 58.100 0.222 0.000 1.634 13 Y CB -0.782 37.764 38.460 0.142 0.000 1.214 13 Y HN 0.298 nan 8.280 nan 0.000 0.529 14 A N 2.789 125.817 122.820 0.346 0.000 2.448 14 A HA 0.273 4.593 4.320 0.000 0.000 0.239 14 A C 1.256 179.020 177.584 0.301 0.000 1.080 14 A CA 0.293 52.521 52.037 0.319 0.000 0.779 14 A CB 0.128 19.363 19.000 0.392 0.000 1.026 14 A HN 0.857 nan 8.150 nan 0.000 0.499 15 S N 0.730 116.613 115.700 0.304 0.000 2.497 15 S HA 0.507 4.977 4.470 0.000 0.000 0.218 15 S C 0.819 175.568 174.600 0.249 0.000 1.023 15 S CA 0.758 59.121 58.200 0.272 0.000 0.913 15 S CB -0.103 63.258 63.200 0.267 0.000 0.800 15 S HN 2.126 nan 8.310 nan 0.000 0.505 16 G N -0.341 108.560 108.800 0.168 0.000 2.427 16 G HA2 0.409 4.369 3.960 0.000 0.000 0.306 16 G HA3 0.409 4.369 3.960 0.000 0.000 0.306 16 G C -2.308 172.209 174.900 -0.638 0.000 1.280 16 G CA -0.826 44.133 45.100 -0.234 0.000 0.837 16 G HN 0.177 nan 8.290 nan 0.000 0.482 17 Y N 2.069 121.681 120.300 -1.147 0.000 2.402 17 Y HA 0.626 5.177 4.550 0.000 0.000 0.332 17 Y C -0.280 175.095 175.900 -0.875 0.000 0.960 17 Y CA -0.612 56.775 58.100 -1.189 0.000 1.228 17 Y CB 0.432 38.095 38.460 -1.329 0.000 1.120 17 Y HN 0.431 nan 8.280 nan 0.000 0.491 18 H N 5.199 123.951 119.070 -0.530 0.000 2.538 18 H HA 0.183 4.739 4.556 0.000 0.000 0.353 18 H C -0.588 174.499 175.328 -0.401 0.000 1.109 18 H CA -0.911 54.889 56.048 -0.414 0.000 1.192 18 H CB 1.113 30.741 29.762 -0.222 0.000 1.555 18 H HN 0.743 nan 8.280 nan 0.000 0.518 19 Y N 1.092 121.302 120.300 -0.150 0.000 3.396 19 Y HA -0.262 4.288 4.550 0.000 0.000 0.214 19 Y C 1.591 177.277 175.900 -0.357 0.000 1.203 19 Y CA 1.554 59.523 58.100 -0.218 0.000 1.401 19 Y CB -1.744 36.523 38.460 -0.322 0.000 1.409 19 Y HN 1.175 nan 8.280 nan 0.000 0.594 20 G N -2.209 106.375 108.800 -0.359 0.000 2.157 20 G HA2 -0.011 3.949 3.960 0.000 0.000 0.248 20 G HA3 -0.011 3.949 3.960 0.000 0.000 0.248 20 G C -0.004 174.454 174.900 -0.735 0.000 0.979 20 G CA 0.137 44.988 45.100 -0.415 0.000 0.650 20 G HN 1.664 nan 8.290 nan 0.000 0.529 21 V N -4.380 114.934 119.914 -1.001 0.000 3.232 21 V HA 0.859 4.979 4.120 0.000 0.000 0.303 21 V C -0.644 174.918 176.094 -0.886 0.000 1.311 21 V CA -2.051 59.776 62.300 -0.787 0.000 1.061 21 V CB 1.099 32.756 31.823 -0.277 0.000 1.085 21 V HN 0.569 nan 8.190 nan 0.000 0.447 22 W N 2.087 123.232 121.300 -0.258 0.000 2.238 22 W HA 0.743 5.403 4.660 0.000 0.000 0.321 22 W C 0.703 177.222 176.519 -0.002 0.000 1.293 22 W CA 1.368 58.687 57.345 -0.043 0.000 1.204 22 W CB 1.183 30.695 29.460 0.087 0.000 1.167 22 W HN 1.157 nan 8.180 nan 0.000 0.553 23 S N 1.734 117.574 115.700 0.233 0.000 2.615 23 S HA 0.502 4.972 4.470 0.000 0.000 0.268 23 S C -0.413 174.364 174.600 0.295 0.000 1.146 23 S CA -1.275 57.065 58.200 0.234 0.000 0.818 23 S CB -0.010 63.273 63.200 0.140 0.000 1.111 23 S HN 0.929 nan 8.310 nan 0.000 0.465 24 C N 0.891 120.305 119.300 0.190 0.000 2.500 24 C HA 0.719 5.179 4.460 0.000 0.000 0.367 24 C C 1.926 176.959 174.990 0.072 0.000 1.283 24 C CA -0.233 58.876 59.018 0.151 0.000 2.456 24 C CB 0.145 27.954 27.740 0.116 0.000 2.457 24 C HN 0.939 nan 8.230 nan 0.000 0.632 25 E N 1.345 121.574 120.200 0.048 0.000 2.058 25 E HA -0.020 4.331 4.350 0.000 0.000 0.194 25 E C 2.251 178.852 176.600 0.001 0.000 0.997 25 E CA 2.033 58.417 56.400 -0.027 0.000 0.801 25 E CB -0.963 28.746 29.700 0.014 0.000 0.746 25 E HN 1.017 nan 8.360 nan 0.000 0.450 26 G N 0.884 109.708 108.800 0.041 0.000 2.587 26 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 26 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 26 G C 1.901 176.859 174.900 0.097 0.000 1.240 26 G CA 1.513 46.651 45.100 0.063 0.000 0.794 26 G HN 0.407 nan 8.290 nan 0.000 0.580 27 C N 0.753 120.095 119.300 0.071 0.000 2.422 27 C HA 0.092 4.552 4.460 0.000 0.000 0.286 27 C C 2.598 177.693 174.990 0.176 0.000 1.412 27 C CA 0.790 59.875 59.018 0.113 0.000 1.786 27 C CB -0.843 26.924 27.740 0.045 0.000 1.835 27 C HN 0.588 nan 8.230 nan 0.000 0.533 28 K N 1.945 122.405 120.400 0.099 0.000 2.025 28 K HA -0.094 4.226 4.320 0.000 0.000 0.207 28 K C 2.239 178.941 176.600 0.169 0.000 1.049 28 K CA 1.633 57.981 56.287 0.101 0.000 0.933 28 K CB -0.346 32.029 32.500 -0.207 0.000 0.714 28 K HN 0.395 nan 8.250 nan 0.000 0.438 29 A N 1.041 123.930 122.820 0.114 0.000 1.902 29 A HA -0.154 4.166 4.320 0.000 0.000 0.217 29 A C 2.000 179.642 177.584 0.097 0.000 1.181 29 A CA 1.259 53.356 52.037 0.100 0.000 0.623 29 A CB -0.858 18.192 19.000 0.083 0.000 0.818 29 A HN 0.488 nan 8.150 nan 0.000 0.443 30 F N -0.567 119.401 119.950 0.030 0.000 2.043 30 F HA -0.254 4.273 4.527 0.000 0.000 0.297 30 F C 2.004 177.806 175.800 0.004 0.000 1.118 30 F CA 2.427 60.436 58.000 0.015 0.000 1.202 30 F CB -0.613 38.387 39.000 -0.000 0.000 0.965 30 F HN 0.294 nan 8.300 nan 0.000 0.482 31 F N 1.111 121.040 119.950 -0.035 0.000 2.171 31 F HA -0.174 4.353 4.527 0.000 0.000 0.300 31 F C 2.549 178.121 175.800 -0.381 0.000 1.090 31 F CA 2.082 59.927 58.000 -0.259 0.000 1.293 31 F CB -0.628 38.167 39.000 -0.340 0.000 1.013 31 F HN -0.047 nan 8.300 nan 0.000 0.486 32 K N 0.394 120.698 120.400 -0.161 0.000 2.020 32 K HA -0.251 4.069 4.320 0.000 0.000 0.212 32 K C 2.306 178.758 176.600 -0.247 0.000 1.050 32 K CA 1.845 58.037 56.287 -0.159 0.000 0.929 32 K CB -0.226 32.316 32.500 0.070 0.000 0.714 32 K HN 0.244 nan 8.250 nan 0.000 0.443 33 R N 0.286 120.647 120.500 -0.232 0.000 2.082 33 R HA -0.114 4.226 4.340 0.000 0.000 0.234 33 R C 2.539 178.664 176.300 -0.291 0.000 1.136 33 R CA 2.000 57.961 56.100 -0.231 0.000 0.935 33 R CB -0.582 29.577 30.300 -0.235 0.000 0.842 33 R HN 0.244 nan 8.270 nan 0.000 0.430 34 S N 1.614 117.063 115.700 -0.417 0.000 2.374 34 S HA -0.171 4.299 4.470 0.000 0.000 0.227 34 S C 2.094 176.484 174.600 -0.350 0.000 1.037 34 S CA 1.730 59.710 58.200 -0.367 0.000 1.024 34 S CB -0.509 62.429 63.200 -0.437 0.000 0.861 34 S HN 0.520 nan 8.310 nan 0.000 0.456 35 I N -0.038 120.217 120.570 -0.524 0.000 2.617 35 I HA -0.022 4.148 4.170 0.000 0.000 0.256 35 I C 2.312 178.301 176.117 -0.213 0.000 1.167 35 I CA 1.410 62.473 61.300 -0.396 0.000 1.469 35 I CB -1.017 36.628 38.000 -0.591 0.000 1.098 35 I HN 0.368 nan 8.210 nan 0.000 0.436 36 Q N 2.072 121.749 119.800 -0.205 0.000 2.482 36 Q HA 0.461 4.801 4.340 0.000 0.000 0.209 36 Q C 1.147 177.082 176.000 -0.107 0.000 0.961 36 Q CA 0.874 56.602 55.803 -0.125 0.000 0.945 36 Q CB -0.595 nan 28.738 nan 0.000 1.012 36 Q HN 0.926 nan 8.270 nan 0.000 0.515 41 Y N -0.169 120.144 120.300 0.022 0.000 2.458 41 Y HA 0.866 5.416 4.550 0.000 0.000 0.322 41 Y C 0.747 176.668 175.900 0.034 0.000 1.259 41 Y CA -1.307 56.819 58.100 0.044 0.000 1.302 41 Y CB 1.814 40.329 38.460 0.092 0.000 1.314 41 Y HN 0.346 nan 8.280 nan 0.000 0.509 42 M N 1.800 121.525 119.600 0.208 0.000 2.165 42 M HA 0.185 4.665 4.480 0.000 0.000 0.283 42 M C -1.308 175.052 176.300 0.101 0.000 0.978 42 M CA -0.740 54.630 55.300 0.116 0.000 0.948 42 M CB 1.480 34.121 32.600 0.069 0.000 1.599 42 M HN 0.842 nan 8.290 nan 0.000 0.450 43 C N 7.236 126.582 119.300 0.077 0.000 2.632 43 C HA 0.348 4.808 4.460 0.000 0.000 0.415 43 C C -0.549 174.465 174.990 0.040 0.000 1.332 43 C CA -0.769 58.281 59.018 0.053 0.000 1.874 43 C CB 0.082 27.845 27.740 0.038 0.000 2.596 43 C HN 0.683 nan 8.230 nan 0.000 0.590 44 P HA 0.161 nan 4.420 nan 0.000 0.245 44 P C 0.255 177.565 177.300 0.017 0.000 1.212 44 P CA 1.178 64.293 63.100 0.025 0.000 0.774 44 P CB 0.217 31.930 31.700 0.022 0.000 0.999 45 A N 0.054 122.883 122.820 0.015 0.000 3.069 45 A HA 0.452 4.772 4.320 0.000 0.000 0.173 45 A C 0.638 178.227 177.584 0.010 0.000 0.939 45 A CA 0.375 52.418 52.037 0.010 0.000 1.472 45 A CB -0.504 18.499 19.000 0.005 0.000 2.157 45 A HN -0.004 nan 8.150 nan 0.000 0.821 46 T N -0.731 113.827 114.554 0.007 0.000 3.176 46 T HA 0.252 4.602 4.350 0.000 0.000 0.263 46 T C 0.055 174.760 174.700 0.008 0.000 1.021 46 T CA 0.384 62.488 62.100 0.007 0.000 0.905 46 T CB -0.648 68.222 68.868 0.004 0.000 1.057 46 T HN 0.642 nan 8.240 nan 0.000 0.558 47 N N 1.336 120.042 118.700 0.010 0.000 2.747 47 N HA -0.187 4.553 4.740 0.000 0.000 0.249 47 N C -0.360 175.155 175.510 0.007 0.000 1.107 47 N CA 0.615 53.673 53.050 0.013 0.000 0.707 47 N CB -1.244 37.253 38.487 0.017 0.000 1.054 47 N HN 0.602 nan 8.380 nan 0.000 0.555 48 Q N -0.459 119.342 119.800 0.002 0.000 2.106 48 Q HA 0.267 4.607 4.340 0.000 0.000 0.273 48 Q C -0.266 175.728 176.000 -0.010 0.000 0.853 48 Q CA -0.268 55.533 55.803 -0.003 0.000 1.118 48 Q CB 0.770 29.507 28.738 -0.002 0.000 1.240 48 Q HN 0.378 nan 8.270 nan 0.000 0.445 49 C N 0.663 119.955 119.300 -0.013 0.000 2.649 49 C HA 0.326 4.786 4.460 0.000 0.000 0.377 49 C C 1.108 176.079 174.990 -0.032 0.000 1.321 49 C CA -0.405 58.599 59.018 -0.023 0.000 2.368 49 C CB 0.534 28.257 27.740 -0.027 0.000 2.597 49 C HN 0.321 nan 8.230 nan 0.000 0.678 50 T N 2.894 117.425 114.554 -0.038 0.000 2.856 50 T HA 0.388 4.738 4.350 0.000 0.000 0.292 50 T C -0.094 174.569 174.700 -0.063 0.000 0.980 50 T CA 0.010 62.083 62.100 -0.046 0.000 1.091 50 T CB 0.155 68.997 68.868 -0.044 0.000 0.936 50 T HN 0.327 nan 8.240 nan 0.000 0.503 51 I N 4.225 124.753 120.570 -0.070 0.000 2.371 51 I HA 0.400 4.570 4.170 0.000 0.000 0.282 51 I C -0.010 176.056 176.117 -0.086 0.000 1.031 51 I CA -0.727 60.518 61.300 -0.092 0.000 1.180 51 I CB 0.775 38.709 38.000 -0.109 0.000 1.336 51 I HN 0.628 nan 8.210 nan 0.000 0.467 52 D N 5.406 125.755 120.400 -0.085 0.000 2.470 52 D HA 0.206 4.846 4.640 0.000 0.000 0.233 52 D C 0.779 177.029 176.300 -0.082 0.000 1.372 52 D CA -0.136 53.812 54.000 -0.086 0.000 0.994 52 D CB 1.765 42.513 40.800 -0.086 0.000 1.377 52 D HN 0.481 nan 8.370 nan 0.000 0.586 53 K N 2.733 123.084 120.400 -0.083 0.000 2.280 53 K HA -0.140 4.180 4.320 0.000 0.000 0.202 53 K C 1.383 177.943 176.600 -0.067 0.000 1.047 53 K CA 1.670 57.916 56.287 -0.068 0.000 0.942 53 K CB -0.891 31.575 32.500 -0.056 0.000 0.739 53 K HN 0.594 nan 8.250 nan 0.000 0.457 54 N N -0.424 118.223 118.700 -0.088 0.000 2.446 54 N HA 0.018 4.758 4.740 0.000 0.000 0.179 54 N C 1.531 177.002 175.510 -0.065 0.000 1.054 54 N CA 0.506 53.506 53.050 -0.084 0.000 0.905 54 N CB 0.359 38.775 38.487 -0.118 0.000 0.973 54 N HN 0.379 nan 8.380 nan 0.000 0.448 55 R N 0.197 120.658 120.500 -0.065 0.000 2.393 55 R HA 0.186 4.526 4.340 0.000 0.000 0.244 55 R C 0.017 176.290 176.300 -0.045 0.000 0.920 55 R CA -0.092 55.976 56.100 -0.053 0.000 1.076 55 R CB 0.440 30.707 30.300 -0.055 0.000 1.119 55 R HN -0.067 nan 8.270 nan 0.000 0.524 56 R N 0.548 121.019 120.500 -0.047 0.000 3.946 56 R HA -0.160 4.180 4.340 0.000 0.000 0.329 56 R C -0.336 175.938 176.300 -0.043 0.000 1.209 56 R CA 1.388 57.464 56.100 -0.040 0.000 0.909 56 R CB -2.716 27.567 30.300 -0.028 0.000 1.355 56 R HN 0.438 nan 8.270 nan 0.000 0.539 57 K N 0.575 120.945 120.400 -0.050 0.000 2.234 57 K HA 0.613 4.933 4.320 0.000 0.000 0.282 57 K C 0.106 176.665 176.600 -0.069 0.000 1.039 57 K CA -0.075 56.181 56.287 -0.052 0.000 0.928 57 K CB 1.871 34.342 32.500 -0.050 0.000 1.039 57 K HN 0.165 nan 8.250 nan 0.000 0.470 58 S N 1.499 117.157 115.700 -0.070 0.000 2.542 58 S HA 0.306 4.776 4.470 0.000 0.000 0.276 58 S C -1.904 172.641 174.600 -0.092 0.000 1.148 58 S CA -0.796 57.341 58.200 -0.104 0.000 0.886 58 S CB 1.164 64.290 63.200 -0.124 0.000 1.109 58 S HN 0.815 nan 8.310 nan 0.000 0.458 59 C N 6.000 125.230 119.300 -0.117 0.000 2.571 59 C HA 0.492 4.952 4.460 0.000 0.000 0.343 59 C C 1.294 176.196 174.990 -0.146 0.000 1.082 59 C CA -0.330 58.638 59.018 -0.084 0.000 1.339 59 C CB -0.053 27.663 27.740 -0.040 0.000 1.893 59 C HN 1.061 nan 8.230 nan 0.000 0.445 60 Q N 3.425 123.130 119.800 -0.159 0.000 2.268 60 Q HA -0.267 4.073 4.340 0.000 0.000 0.213 60 Q C 2.112 177.928 176.000 -0.307 0.000 0.995 60 Q CA 2.234 57.843 55.803 -0.323 0.000 0.901 60 Q CB -0.086 28.440 28.738 -0.353 0.000 0.921 60 Q HN 0.961 nan 8.270 nan 0.000 0.421 61 A N 0.219 122.991 122.820 -0.080 0.000 1.898 61 A HA -0.099 4.221 4.320 0.000 0.000 0.214 61 A C 2.274 179.871 177.584 0.020 0.000 1.183 61 A CA 0.942 53.003 52.037 0.039 0.000 0.622 61 A CB -0.654 18.412 19.000 0.110 0.000 0.824 61 A HN 0.501 nan 8.150 nan 0.000 0.444 62 C N -1.110 118.176 119.300 -0.024 0.000 2.446 62 C HA -0.025 4.435 4.460 0.000 0.000 0.277 62 C C 2.767 177.732 174.990 -0.042 0.000 1.275 62 C CA 0.831 59.835 59.018 -0.024 0.000 1.727 62 C CB -1.214 26.506 27.740 -0.033 0.000 2.010 62 C HN 0.576 nan 8.230 nan 0.000 0.486 63 R N 0.399 120.812 120.500 -0.146 0.000 2.113 63 R HA -0.176 4.164 4.340 0.000 0.000 0.231 63 R C 2.152 178.442 176.300 -0.016 0.000 1.129 63 R CA 1.749 57.698 56.100 -0.251 0.000 0.915 63 R CB -0.982 28.857 30.300 -0.767 0.000 0.837 63 R HN 0.428 nan 8.270 nan 0.000 0.430 64 L N 1.599 122.924 121.223 0.170 0.000 2.081 64 L HA -0.234 4.106 4.340 0.000 0.000 0.212 64 L C 2.598 179.705 176.870 0.396 0.000 1.080 64 L CA 1.795 56.881 54.840 0.409 0.000 0.754 64 L CB -0.543 41.769 42.059 0.420 0.000 0.893 64 L HN 0.157 nan 8.230 nan 0.000 0.433 65 R N -0.142 120.503 120.500 0.242 0.000 2.082 65 R HA -0.261 4.079 4.340 0.000 0.000 0.234 65 R C 2.462 178.880 176.300 0.196 0.000 1.136 65 R CA 2.196 58.421 56.100 0.208 0.000 0.935 65 R CB -0.361 30.001 30.300 0.103 0.000 0.842 65 R HN 0.400 nan 8.270 nan 0.000 0.430 66 K N -0.059 120.406 120.400 0.109 0.000 2.152 66 K HA -0.155 4.165 4.320 0.000 0.000 0.206 66 K C 1.988 178.625 176.600 0.061 0.000 1.048 66 K CA 1.774 58.099 56.287 0.062 0.000 0.933 66 K CB -0.159 32.343 32.500 0.003 0.000 0.721 66 K HN 0.299 nan 8.250 nan 0.000 0.447 67 C N 0.082 119.435 119.300 0.087 0.000 2.440 67 C HA -0.070 4.390 4.460 0.000 0.000 0.278 67 C C 2.290 177.214 174.990 -0.109 0.000 1.295 67 C CA 0.330 59.334 59.018 -0.023 0.000 1.738 67 C CB -0.962 26.842 27.740 0.106 0.000 1.987 67 C HN 0.502 nan 8.230 nan 0.000 0.492 68 Y N 0.871 121.236 120.300 0.107 0.000 2.184 68 Y HA -0.113 4.437 4.550 0.000 0.000 0.290 68 Y C 2.473 178.392 175.900 0.033 0.000 1.129 68 Y CA 1.634 59.794 58.100 0.100 0.000 1.144 68 Y CB -0.583 37.961 38.460 0.140 0.000 0.995 68 Y HN 0.377 nan 8.280 nan 0.000 0.513 69 E N -0.179 120.134 120.200 0.189 0.000 2.033 69 E HA -0.228 4.122 4.350 0.000 0.000 0.199 69 E C 2.054 178.686 176.600 0.053 0.000 1.011 69 E CA 2.177 58.640 56.400 0.105 0.000 0.815 69 E CB -0.323 29.425 29.700 0.080 0.000 0.755 69 E HN 0.331 nan 8.360 nan 0.000 0.451 70 V N -1.748 118.177 119.914 0.018 0.000 3.488 70 V HA 0.152 4.272 4.120 0.000 0.000 0.273 70 V C 1.026 177.104 176.094 -0.028 0.000 1.209 70 V CA 1.084 63.383 62.300 -0.002 0.000 1.179 70 V CB -0.600 31.220 31.823 -0.004 0.000 0.842 70 V HN 0.447 nan 8.190 nan 0.000 0.515 71 G N -0.470 108.313 108.800 -0.029 0.000 2.132 71 G HA2 -0.252 3.708 3.960 0.000 0.000 0.234 71 G HA3 -0.252 3.708 3.960 0.000 0.000 0.234 71 G C -0.014 174.792 174.900 -0.156 0.000 0.989 71 G CA 0.184 45.260 45.100 -0.041 0.000 0.676 71 G HN 0.571 nan 8.290 nan 0.000 0.522 72 M N -0.712 118.682 119.600 -0.344 0.000 2.247 72 M HA 0.427 4.907 4.480 0.000 0.000 0.318 72 M C 1.439 177.460 176.300 -0.464 0.000 1.054 72 M CA 1.181 56.092 55.300 -0.648 0.000 1.117 72 M CB 0.762 32.518 32.600 -1.407 0.000 1.515 72 M HN 0.356 nan 8.290 nan 0.000 0.442 73 M N 0.910 120.340 119.600 -0.283 0.000 1.788 73 M HA 0.169 4.649 4.480 0.000 0.000 0.181 73 M C 0.251 176.696 176.300 0.242 0.000 1.472 73 M CA 1.101 56.432 55.300 0.053 0.000 0.866 73 M CB 0.368 32.999 32.600 0.052 0.000 1.577 73 M HN 0.744 nan 8.290 nan 0.000 0.593 74 K N 0.000 120.591 120.400 0.318 0.000 2.780 74 K HA 0.000 4.320 4.320 0.000 0.000 0.191 74 K CA 0.000 56.527 56.287 0.400 0.000 0.838 74 K CB 0.000 nan 32.500 nan 0.000 1.064 74 K HN 0.000 nan 8.250 nan 0.000 0.543