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 1m1r_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQKLSDFHA ESGGCESCHK DGTPSADGAF EFAQCQSCHG KLSEMDAVHK DATA SEQUENCE PHDGNLVCAD CHAVHDMNVG QKPTCESCHD DGRTSASVLK K 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 0.000 177.594 177.584 0.016 0.000 1.274 1 A CA 0.000 52.046 52.037 0.016 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 D N 0.643 121.052 120.400 0.015 0.000 2.493 2 D HA 0.450 5.091 4.640 0.002 0.000 0.240 2 D C 0.014 176.328 176.300 0.023 0.000 1.142 2 D CA 1.201 55.209 54.000 0.013 0.000 0.872 2 D CB 0.577 nan 40.800 nan 0.000 1.173 2 D HN 0.907 nan 8.370 nan 0.000 0.467 3 Q N 0.917 120.729 119.800 0.020 0.000 2.340 3 Q HA 0.382 4.723 4.340 0.002 0.000 0.268 3 Q C -0.579 175.450 176.000 0.048 0.000 1.031 3 Q CA -0.821 55.009 55.803 0.044 0.000 0.804 3 Q CB 1.404 30.176 28.738 0.058 0.000 1.286 3 Q HN 0.410 nan 8.270 nan 0.000 0.448 4 K N 3.078 123.519 120.400 0.068 0.000 2.168 4 K HA 0.086 4.407 4.320 0.002 0.000 0.258 4 K C 0.661 177.326 176.600 0.107 0.000 1.010 4 K CA -0.395 55.934 56.287 0.070 0.000 0.929 4 K CB 0.521 33.060 32.500 0.064 0.000 0.998 4 K HN 0.668 nan 8.250 nan 0.000 0.479 5 L N 2.036 123.327 121.223 0.112 0.000 2.079 5 L HA -0.226 4.115 4.340 0.002 0.000 0.210 5 L C 2.335 179.377 176.870 0.287 0.000 1.081 5 L CA 1.863 56.841 54.840 0.230 0.000 0.752 5 L CB -1.394 40.779 42.059 0.190 0.000 0.896 5 L HN 0.815 nan 8.230 nan 0.000 0.433 6 S N -1.458 114.256 115.700 0.023 0.000 2.370 6 S HA -0.196 4.275 4.470 0.002 0.000 0.226 6 S C 1.678 176.291 174.600 0.022 0.000 1.033 6 S CA 1.317 59.436 58.200 -0.135 0.000 1.011 6 S CB -0.587 62.189 63.200 -0.708 0.000 0.852 6 S HN 0.454 nan 8.310 nan 0.000 0.457 7 D N 0.763 121.202 120.400 0.065 0.000 2.144 7 D HA -0.018 4.623 4.640 0.002 0.000 0.200 7 D C 1.591 177.973 176.300 0.137 0.000 0.978 7 D CA 0.911 54.969 54.000 0.097 0.000 0.833 7 D CB -0.446 40.411 40.800 0.094 0.000 0.961 7 D HN 0.484 nan 8.370 nan 0.000 0.470 8 F N 1.722 121.690 119.950 0.029 0.000 2.102 8 F HA -0.198 4.330 4.527 0.001 0.000 0.298 8 F C 2.196 177.976 175.800 -0.034 0.000 1.105 8 F CA 1.679 59.668 58.000 -0.018 0.000 1.239 8 F CB -0.561 38.406 39.000 -0.054 0.000 0.991 8 F HN -0.018 nan 8.300 nan 0.000 0.474 9 H N -0.373 118.568 119.070 -0.216 0.000 2.357 9 H HA 0.066 4.625 4.556 0.005 0.000 0.301 9 H C 2.319 177.515 175.328 -0.220 0.000 1.082 9 H CA 1.623 57.477 56.048 -0.325 0.000 1.342 9 H CB -0.574 29.108 29.762 -0.132 0.000 1.389 9 H HN 0.341 nan 8.280 nan 0.000 0.511 10 A N 0.488 123.316 122.820 0.014 0.000 2.016 10 A HA -0.139 4.182 4.320 0.002 0.000 0.217 10 A C 2.147 179.722 177.584 -0.015 0.000 1.162 10 A CA 1.310 53.354 52.037 0.012 0.000 0.662 10 A CB -0.305 18.725 19.000 0.049 0.000 0.812 10 A HN 0.541 nan 8.150 nan 0.000 0.450 11 E N 0.133 120.312 120.200 -0.034 0.000 2.118 11 E HA -0.165 4.186 4.350 0.002 0.000 0.195 11 E C 1.813 178.373 176.600 -0.067 0.000 0.992 11 E CA 1.651 58.032 56.400 -0.033 0.000 0.804 11 E CB -0.046 29.645 29.700 -0.016 0.000 0.741 11 E HN 0.551 nan 8.360 nan 0.000 0.458 12 S N -1.251 114.370 115.700 -0.132 0.000 2.427 12 S HA 0.115 4.586 4.470 0.002 0.000 0.224 12 S C 1.492 176.040 174.600 -0.086 0.000 1.047 12 S CA 0.576 58.698 58.200 -0.129 0.000 0.953 12 S CB 0.934 64.002 63.200 -0.220 0.000 0.824 12 S HN 0.411 nan 8.310 nan 0.000 0.502 13 G N 0.284 109.042 108.800 -0.070 0.000 3.441 13 G HA2 0.527 4.489 3.960 0.002 0.000 0.263 13 G HA3 0.527 4.489 3.960 0.002 0.000 0.263 13 G C 0.518 175.413 174.900 -0.007 0.000 1.014 13 G CA 0.127 45.204 45.100 -0.037 0.000 0.833 13 G HN 0.767 nan 8.290 nan 0.000 0.514 14 G N -0.974 107.825 108.800 -0.001 0.000 2.828 14 G HA2 -0.231 3.730 3.960 0.002 0.000 0.463 14 G HA3 -0.231 3.730 3.960 0.002 0.000 0.463 14 G C 0.990 175.919 174.900 0.048 0.000 1.394 14 G CA -0.352 44.763 45.100 0.025 0.000 0.862 14 G HN 0.565 nan 8.290 nan 0.000 0.540 15 C N 0.529 119.878 119.300 0.081 0.000 2.419 15 C HA -0.015 4.446 4.460 0.002 0.000 0.281 15 C C 2.571 177.648 174.990 0.146 0.000 1.336 15 C CA 1.633 60.737 59.018 0.143 0.000 1.770 15 C CB -1.024 26.824 27.740 0.181 0.000 1.929 15 C HN 0.837 nan 8.230 nan 0.000 0.509 16 E N 2.186 122.450 120.200 0.107 0.000 2.516 16 E HA -0.116 4.235 4.350 0.002 0.000 0.199 16 E C 1.692 178.348 176.600 0.094 0.000 1.069 16 E CA 1.323 57.792 56.400 0.115 0.000 0.876 16 E CB -0.604 29.148 29.700 0.086 0.000 0.843 16 E HN 0.765 nan 8.360 nan 0.000 0.530 17 S N -0.058 115.670 115.700 0.047 0.000 2.399 17 S HA -0.134 4.337 4.470 0.002 0.000 0.231 17 S C 1.957 176.554 174.600 -0.006 0.000 1.022 17 S CA 1.142 59.350 58.200 0.013 0.000 0.983 17 S CB -0.496 62.702 63.200 -0.003 0.000 0.803 17 S HN 0.423 nan 8.310 nan 0.000 0.480 18 C N -0.078 119.196 119.300 -0.043 0.000 3.123 18 C HA 0.446 4.908 4.460 0.002 0.000 0.399 18 C C 0.385 175.380 174.990 0.009 0.000 1.320 18 C CA -0.544 58.399 59.018 -0.126 0.000 1.949 18 C CB -0.539 26.982 27.740 -0.366 0.000 2.692 18 C HN 0.569 nan 8.230 nan 0.000 0.623 19 H N 1.376 120.578 119.070 0.220 0.000 2.489 19 H HA 0.279 4.836 4.556 0.001 0.000 0.343 19 H C -0.371 174.968 175.328 0.019 0.000 1.086 19 H CA -0.239 55.895 56.048 0.144 0.000 1.198 19 H CB 0.985 30.785 29.762 0.062 0.000 1.490 19 H HN 0.229 nan 8.280 nan 0.000 0.504 20 K N 2.684 122.921 120.400 -0.271 0.000 2.447 20 K HA -0.090 4.231 4.320 0.002 0.000 0.281 20 K C -0.353 176.165 176.600 -0.137 0.000 1.031 20 K CA 0.240 56.290 56.287 -0.394 0.000 1.019 20 K CB 0.144 32.079 32.500 -0.941 0.000 0.918 20 K HN 0.613 nan 8.250 nan 0.000 0.476 21 D N 3.258 123.634 120.400 -0.041 0.000 2.911 21 D HA -0.194 4.447 4.640 0.002 0.000 0.227 21 D C 0.626 176.929 176.300 0.005 0.000 1.164 21 D CA 1.457 55.446 54.000 -0.018 0.000 0.782 21 D CB -1.469 39.304 40.800 -0.046 0.000 1.094 21 D HN 1.045 nan 8.370 nan 0.000 0.425 22 G N -0.946 107.888 108.800 0.056 0.000 2.187 22 G HA2 -0.334 3.628 3.960 0.002 0.000 0.261 22 G HA3 -0.334 3.628 3.960 0.002 0.000 0.261 22 G C 0.342 175.248 174.900 0.010 0.000 1.000 22 G CA 0.930 46.086 45.100 0.093 0.000 0.718 22 G HN 0.526 nan 8.290 nan 0.000 0.519 23 T N 2.635 117.152 114.554 -0.062 0.000 2.812 23 T HA 0.586 4.938 4.350 0.002 0.000 0.282 23 T C -2.276 172.259 174.700 -0.275 0.000 0.990 23 T CA -0.875 61.120 62.100 -0.176 0.000 0.960 23 T CB 2.996 71.792 68.868 -0.119 0.000 0.948 23 T HN 0.136 nan 8.240 nan 0.000 0.438 24 P HA 0.163 nan 4.420 nan 0.000 0.271 24 P C -0.029 177.202 177.300 -0.115 0.000 1.216 24 P CA -0.365 62.522 63.100 -0.356 0.000 0.776 24 P CB 0.608 32.093 31.700 -0.359 0.000 0.881 25 S N 1.366 117.068 115.700 0.003 0.000 2.614 25 S HA 0.392 4.864 4.470 0.002 0.000 0.265 25 S C 1.426 176.037 174.600 0.020 0.000 1.303 25 S CA -0.027 58.179 58.200 0.011 0.000 1.000 25 S CB 0.731 63.977 63.200 0.077 0.000 0.935 25 S HN 0.524 nan 8.310 nan 0.000 0.551 26 A N 1.037 123.865 122.820 0.013 0.000 1.898 26 A HA 0.020 4.342 4.320 0.002 0.000 0.214 26 A C 1.569 179.173 177.584 0.032 0.000 1.183 26 A CA 1.298 53.343 52.037 0.013 0.000 0.622 26 A CB -0.799 18.204 19.000 0.005 0.000 0.824 26 A HN 0.951 nan 8.150 nan 0.000 0.444 27 D N -2.820 117.611 120.400 0.051 0.000 2.398 27 D HA 0.299 4.940 4.640 0.002 0.000 0.210 27 D C 1.100 177.446 176.300 0.077 0.000 1.094 27 D CA 0.751 54.784 54.000 0.054 0.000 0.839 27 D CB -0.403 40.428 40.800 0.052 0.000 0.963 27 D HN 0.715 nan 8.370 nan 0.000 0.506 28 G N 0.056 108.924 108.800 0.115 0.000 2.184 28 G HA2 -0.349 3.612 3.960 0.002 0.000 0.264 28 G HA3 -0.349 3.612 3.960 0.002 0.000 0.264 28 G C 1.232 176.249 174.900 0.196 0.000 0.975 28 G CA 0.606 45.795 45.100 0.149 0.000 0.642 28 G HN 0.763 nan 8.290 nan 0.000 0.536 29 A N -0.351 122.589 122.820 0.200 0.000 1.897 29 A HA 0.365 4.686 4.320 0.002 0.000 0.215 29 A C 1.935 179.671 177.584 0.254 0.000 1.181 29 A CA 1.932 54.111 52.037 0.237 0.000 0.620 29 A CB -0.395 18.716 19.000 0.185 0.000 0.821 29 A HN 1.102 nan 8.150 nan 0.000 0.443 30 F N 1.029 121.047 119.950 0.113 0.000 2.095 30 F HA -0.204 4.326 4.527 0.005 0.000 0.298 30 F C 2.163 178.013 175.800 0.083 0.000 1.104 30 F CA 2.375 60.426 58.000 0.085 0.000 1.232 30 F CB -0.140 38.909 39.000 0.081 0.000 0.987 30 F HN 0.269 nan 8.300 nan 0.000 0.475 31 E N -0.151 120.250 120.200 0.335 0.000 2.077 31 E HA -0.210 4.142 4.350 0.002 0.000 0.193 31 E C 1.933 178.617 176.600 0.141 0.000 0.989 31 E CA 1.511 58.029 56.400 0.196 0.000 0.800 31 E CB -0.721 29.100 29.700 0.201 0.000 0.746 31 E HN 0.474 nan 8.360 nan 0.000 0.452 32 F N 1.202 121.164 119.950 0.021 0.000 2.126 32 F HA -0.155 4.370 4.527 -0.003 0.000 0.299 32 F C 2.044 177.823 175.800 -0.035 0.000 1.096 32 F CA 1.351 59.353 58.000 0.003 0.000 1.255 32 F CB -0.730 38.285 39.000 0.025 0.000 0.997 32 F HN 0.017 nan 8.300 nan 0.000 0.479 33 A N 0.172 122.895 122.820 -0.162 0.000 1.933 33 A HA -0.194 4.127 4.320 0.002 0.000 0.218 33 A C 2.175 179.584 177.584 -0.292 0.000 1.175 33 A CA 1.572 53.413 52.037 -0.327 0.000 0.628 33 A CB -0.688 18.140 19.000 -0.287 0.000 0.814 33 A HN 0.501 nan 8.150 nan 0.000 0.444 34 Q N -0.346 119.300 119.800 -0.257 0.000 2.050 34 Q HA -0.180 4.162 4.340 0.002 0.000 0.202 34 Q C 2.483 178.416 176.000 -0.112 0.000 0.980 34 Q CA 1.780 57.463 55.803 -0.200 0.000 0.840 34 Q CB -0.935 27.708 28.738 -0.158 0.000 0.898 34 Q HN 0.775 nan 8.270 nan 0.000 0.424 35 C N 1.045 120.312 119.300 -0.055 0.000 2.398 35 C HA -0.171 4.290 4.460 0.002 0.000 0.276 35 C C 2.662 177.675 174.990 0.038 0.000 1.222 35 C CA 0.894 59.938 59.018 0.044 0.000 1.746 35 C CB -1.124 26.672 27.740 0.095 0.000 2.039 35 C HN 0.553 nan 8.230 nan 0.000 0.470 36 Q N 0.443 120.169 119.800 -0.123 0.000 2.224 36 Q HA -0.150 4.192 4.340 0.002 0.000 0.203 36 Q C 2.432 178.363 176.000 -0.116 0.000 0.970 36 Q CA 1.484 57.198 55.803 -0.149 0.000 0.865 36 Q CB -0.306 28.223 28.738 -0.349 0.000 0.922 36 Q HN 0.742 nan 8.270 nan 0.000 0.445 37 S N -0.481 115.136 115.700 -0.138 0.000 2.419 37 S HA -0.147 4.324 4.470 0.002 0.000 0.233 37 S C 1.789 176.324 174.600 -0.109 0.000 1.016 37 S CA 1.127 59.252 58.200 -0.125 0.000 0.974 37 S CB -0.093 63.024 63.200 -0.139 0.000 0.786 37 S HN 0.500 nan 8.310 nan 0.000 0.492 38 C N -0.193 119.037 119.300 -0.117 0.000 2.513 38 C HA 0.354 4.815 4.460 0.002 0.000 0.292 38 C C 2.275 177.130 174.990 -0.226 0.000 1.359 38 C CA -0.108 58.793 59.018 -0.194 0.000 1.778 38 C CB -1.038 26.536 27.740 -0.278 0.000 2.180 38 C HN 0.636 nan 8.230 nan 0.000 0.509 39 H N 0.398 119.440 119.070 -0.046 0.000 2.592 39 H HA 0.282 4.839 4.556 0.001 0.000 0.265 39 H C 1.523 176.821 175.328 -0.050 0.000 0.955 39 H CA 1.207 57.232 56.048 -0.039 0.000 1.175 39 H CB 0.103 29.846 29.762 -0.031 0.000 1.433 39 H HN 0.584 nan 8.280 nan 0.000 0.537 40 G N 0.996 109.820 108.800 0.041 0.000 2.681 40 G HA2 -0.275 3.686 3.960 0.002 0.000 0.220 40 G HA3 -0.275 3.686 3.960 0.002 0.000 0.220 40 G C -0.618 174.283 174.900 0.001 0.000 1.353 40 G CA -0.286 44.814 45.100 0.001 0.000 0.872 40 G HN 0.229 nan 8.290 nan 0.000 0.557 41 K N -0.661 119.740 120.400 0.001 0.000 2.098 41 K HA 0.619 4.940 4.320 0.002 0.000 0.261 41 K C 1.805 178.449 176.600 0.073 0.000 0.987 41 K CA -0.016 56.284 56.287 0.022 0.000 0.916 41 K CB 1.309 33.817 32.500 0.014 0.000 1.039 41 K HN 0.605 nan 8.250 nan 0.000 0.455 42 L N 1.200 122.506 121.223 0.138 0.000 2.079 42 L HA -0.223 4.118 4.340 0.002 0.000 0.210 42 L C 2.520 179.476 176.870 0.143 0.000 1.081 42 L CA 2.039 56.993 54.840 0.189 0.000 0.752 42 L CB -0.503 41.707 42.059 0.253 0.000 0.896 42 L HN 0.873 nan 8.230 nan 0.000 0.433 43 S N -1.478 114.285 115.700 0.104 0.000 2.507 43 S HA -0.117 4.354 4.470 0.002 0.000 0.235 43 S C 1.421 176.055 174.600 0.057 0.000 0.988 43 S CA 1.035 59.281 58.200 0.076 0.000 0.944 43 S CB -0.116 63.119 63.200 0.058 0.000 0.762 43 S HN 0.399 nan 8.310 nan 0.000 0.526 44 E N 0.244 120.473 120.200 0.048 0.000 2.476 44 E HA 0.426 4.778 4.350 0.002 0.000 0.196 44 E C 0.363 176.976 176.600 0.021 0.000 1.029 44 E CA -0.072 56.346 56.400 0.029 0.000 0.896 44 E CB -0.144 29.566 29.700 0.017 0.000 1.012 44 E HN 0.718 nan 8.360 nan 0.000 0.475 45 M N 0.981 120.600 119.600 0.033 0.000 2.634 45 M HA 0.343 4.824 4.480 0.002 0.000 0.251 45 M C 0.423 176.759 176.300 0.060 0.000 1.092 45 M CA -0.875 54.420 55.300 -0.007 0.000 1.015 45 M CB 0.554 33.091 32.600 -0.105 0.000 1.427 45 M HN 0.112 nan 8.290 nan 0.000 0.580 46 D N 0.130 120.583 120.400 0.088 0.000 2.440 46 D HA 0.257 4.898 4.640 0.002 0.000 0.269 46 D C 0.681 177.086 176.300 0.174 0.000 1.249 46 D CA -0.252 53.826 54.000 0.131 0.000 1.055 46 D CB 0.179 41.060 40.800 0.134 0.000 1.104 46 D HN 0.586 nan 8.370 nan 0.000 0.561 47 A N -0.568 122.325 122.820 0.122 0.000 2.067 47 A HA -0.030 4.292 4.320 0.002 0.000 0.219 47 A C 2.245 179.886 177.584 0.095 0.000 1.158 47 A CA 1.071 53.161 52.037 0.087 0.000 0.661 47 A CB -0.812 18.217 19.000 0.049 0.000 0.801 47 A HN 0.350 nan 8.150 nan 0.000 0.452 48 V N -0.715 119.273 119.914 0.123 0.000 2.427 48 V HA -0.225 3.896 4.120 0.002 0.000 0.248 48 V C 2.287 178.428 176.094 0.078 0.000 1.051 48 V CA 2.366 64.700 62.300 0.057 0.000 1.048 48 V CB -0.805 30.989 31.823 -0.049 0.000 0.666 48 V HN 0.742 nan 8.190 nan 0.000 0.456 49 H N -0.168 119.006 119.070 0.174 0.000 2.370 49 H HA 0.042 4.598 4.556 0.001 0.000 0.304 49 H C 2.268 177.720 175.328 0.206 0.000 1.055 49 H CA 1.080 57.257 56.048 0.215 0.000 1.373 49 H CB -0.095 29.749 29.762 0.137 0.000 1.423 49 H HN 0.302 nan 8.280 nan 0.000 0.533 50 K N 0.118 120.652 120.400 0.223 0.000 2.059 50 K HA -0.143 4.178 4.320 0.002 0.000 0.212 50 K C -0.732 175.888 176.600 0.033 0.000 1.050 50 K CA 1.956 58.313 56.287 0.117 0.000 0.927 50 K CB -1.024 31.519 32.500 0.072 0.000 0.714 50 K HN 0.306 nan 8.250 nan 0.000 0.447 51 P HA -0.099 nan 4.420 nan 0.000 0.225 51 P C 0.203 177.311 177.300 -0.319 0.000 1.148 51 P CA 1.172 64.131 63.100 -0.235 0.000 0.779 51 P CB 0.063 31.548 31.700 -0.360 0.000 0.780 52 H N -2.376 116.724 119.070 0.051 0.000 2.548 52 H HA 0.071 4.628 4.556 0.002 0.000 0.265 52 H C 0.517 175.882 175.328 0.061 0.000 0.969 52 H CA -0.168 55.907 56.048 0.044 0.000 1.155 52 H CB -0.446 29.331 29.762 0.024 0.000 1.394 52 H HN 0.062 nan 8.280 nan 0.000 0.570 53 D N 0.252 120.735 120.400 0.139 0.000 2.487 53 D HA 0.080 4.722 4.640 0.002 0.000 0.243 53 D C 1.436 177.797 176.300 0.101 0.000 1.154 53 D CA 1.410 55.493 54.000 0.139 0.000 0.876 53 D CB 0.239 41.106 40.800 0.112 0.000 1.161 53 D HN 0.519 nan 8.370 nan 0.000 0.478 54 G N 4.001 112.874 108.800 0.122 0.000 2.199 54 G HA2 -0.306 3.656 3.960 0.002 0.000 0.254 54 G HA3 -0.306 3.656 3.960 0.002 0.000 0.254 54 G C 1.078 176.011 174.900 0.056 0.000 0.982 54 G CA 0.406 45.558 45.100 0.087 0.000 0.632 54 G HN 0.578 nan 8.290 nan 0.000 0.529 55 N N -0.777 117.955 118.700 0.052 0.000 2.612 55 N HA 0.282 5.023 4.740 0.002 0.000 0.224 55 N C 0.902 176.408 175.510 -0.006 0.000 1.051 55 N CA 0.484 53.552 53.050 0.030 0.000 0.889 55 N CB 0.468 38.985 38.487 0.050 0.000 1.449 55 N HN 0.401 nan 8.380 nan 0.000 0.442 56 L N 1.444 122.663 121.223 -0.006 0.000 2.313 56 L HA 0.539 4.880 4.340 0.002 0.000 0.268 56 L C 0.067 176.752 176.870 -0.310 0.000 1.010 56 L CA -1.118 53.660 54.840 -0.103 0.000 0.814 56 L CB 2.266 44.293 42.059 -0.052 0.000 1.304 56 L HN -0.164 nan 8.230 nan 0.000 0.441 57 V N -2.779 116.847 119.914 -0.480 0.000 2.966 57 V HA 0.266 4.388 4.120 0.002 0.000 0.317 57 V C 0.932 176.841 176.094 -0.309 0.000 1.070 57 V CA -0.648 61.105 62.300 -0.912 0.000 1.008 57 V CB 1.410 32.627 31.823 -1.011 0.000 1.070 57 V HN 1.021 nan 8.190 nan 0.000 0.457 58 C N 1.526 120.799 119.300 -0.045 0.000 2.413 58 C HA -0.037 4.425 4.460 0.002 0.000 0.276 58 C C 3.002 178.058 174.990 0.109 0.000 1.248 58 C CA 1.417 60.536 59.018 0.169 0.000 1.742 58 C CB -1.844 26.057 27.740 0.269 0.000 2.017 58 C HN 1.090 nan 8.230 nan 0.000 0.481 59 A N 0.522 123.375 122.820 0.055 0.000 2.172 59 A HA -0.138 4.183 4.320 0.002 0.000 0.216 59 A C 1.638 179.219 177.584 -0.005 0.000 1.154 59 A CA 1.535 53.604 52.037 0.052 0.000 0.701 59 A CB -0.465 18.570 19.000 0.058 0.000 0.789 59 A HN 0.573 nan 8.150 nan 0.000 0.465 60 D N -0.990 119.371 120.400 -0.064 0.000 2.264 60 D HA -0.059 4.583 4.640 0.002 0.000 0.208 60 D C 1.551 177.783 176.300 -0.115 0.000 0.966 60 D CA 1.079 55.024 54.000 -0.091 0.000 0.864 60 D CB -0.014 40.712 40.800 -0.123 0.000 0.933 60 D HN 0.512 nan 8.370 nan 0.000 0.499 61 C N -0.826 118.391 119.300 -0.140 0.000 2.341 61 C HA 0.104 4.566 4.460 0.002 0.000 0.372 61 C C 0.922 175.785 174.990 -0.213 0.000 1.430 61 C CA -0.340 58.537 59.018 -0.234 0.000 2.316 61 C CB -0.243 27.259 27.740 -0.397 0.000 2.416 61 C HN 0.287 nan 8.230 nan 0.000 0.583 62 H N 1.777 120.830 119.070 -0.028 0.000 3.004 62 H HA 0.383 4.939 4.556 0.000 0.000 0.267 62 H C 0.115 175.451 175.328 0.013 0.000 1.165 62 H CA 0.276 56.324 56.048 -0.000 0.000 1.450 62 H CB 0.348 30.116 29.762 0.010 0.000 1.488 62 H HN 0.389 nan 8.280 nan 0.000 0.478 63 A N 4.664 127.551 122.820 0.112 0.000 2.798 63 A HA 0.194 4.515 4.320 0.002 0.000 0.316 63 A C 1.608 179.267 177.584 0.124 0.000 1.506 63 A CA -0.546 51.554 52.037 0.105 0.000 1.162 63 A CB -0.631 18.410 19.000 0.069 0.000 1.138 63 A HN 0.627 nan 8.150 nan 0.000 0.532 64 V N -0.762 119.224 119.914 0.120 0.000 2.759 64 V HA -0.140 3.981 4.120 0.002 0.000 0.256 64 V C 1.440 177.533 176.094 -0.001 0.000 1.080 64 V CA 1.803 64.135 62.300 0.053 0.000 1.101 64 V CB -1.150 30.652 31.823 -0.036 0.000 0.698 64 V HN 0.838 nan 8.190 nan 0.000 0.477 65 H N 1.187 120.310 119.070 0.087 0.000 2.547 65 H HA 0.061 4.619 4.556 0.004 0.000 0.266 65 H C 1.358 176.727 175.328 0.068 0.000 0.988 65 H CA 1.238 57.336 56.048 0.084 0.000 1.147 65 H CB 0.233 30.042 29.762 0.079 0.000 1.365 65 H HN 0.901 nan 8.280 nan 0.000 0.589 66 D N -1.194 119.292 120.400 0.142 0.000 2.474 66 D HA 0.164 4.806 4.640 0.002 0.000 0.213 66 D C 0.602 176.945 176.300 0.071 0.000 1.120 66 D CA -0.082 53.975 54.000 0.095 0.000 0.836 66 D CB 0.501 41.349 40.800 0.080 0.000 1.019 66 D HN 0.132 nan 8.370 nan 0.000 0.507 67 M N 0.524 120.168 119.600 0.074 0.000 2.465 67 M HA 0.389 4.870 4.480 0.002 0.000 0.316 67 M C -0.197 176.138 176.300 0.058 0.000 1.121 67 M CA -0.655 54.682 55.300 0.062 0.000 0.934 67 M CB 1.953 34.594 32.600 0.069 0.000 1.692 67 M HN -0.129 nan 8.290 nan 0.000 0.444 68 N N 0.192 118.912 118.700 0.032 0.000 2.294 68 N HA 0.159 4.900 4.740 0.002 0.000 0.248 68 N C 0.885 176.384 175.510 -0.019 0.000 1.300 68 N CA -0.584 52.468 53.050 0.004 0.000 0.925 68 N CB 0.950 39.431 38.487 -0.011 0.000 1.188 68 N HN 0.421 nan 8.380 nan 0.000 0.512 69 V N 0.314 120.167 119.914 -0.101 0.000 2.392 69 V HA -0.160 3.961 4.120 0.002 0.000 0.249 69 V C 2.012 178.070 176.094 -0.061 0.000 1.059 69 V CA 2.083 64.307 62.300 -0.126 0.000 1.051 69 V CB -0.896 30.757 31.823 -0.284 0.000 0.658 69 V HN 0.939 nan 8.190 nan 0.000 0.455 70 G N -0.926 107.844 108.800 -0.049 0.000 3.026 70 G HA2 0.049 4.010 3.960 0.002 0.000 0.208 70 G HA3 0.049 4.010 3.960 0.002 0.000 0.208 70 G C 0.512 175.413 174.900 0.001 0.000 1.169 70 G CA -0.211 44.875 45.100 -0.022 0.000 0.788 70 G HN 0.528 nan 8.290 nan 0.000 0.533 71 Q N 0.440 120.248 119.800 0.013 0.000 2.290 71 Q HA 0.374 4.716 4.340 0.002 0.000 0.259 71 Q C -0.641 175.387 176.000 0.047 0.000 0.941 71 Q CA -0.377 55.441 55.803 0.025 0.000 0.912 71 Q CB 1.744 30.497 28.738 0.024 0.000 1.244 71 Q HN 0.094 nan 8.270 nan 0.000 0.441 72 K N 3.427 123.844 120.400 0.028 0.000 2.258 72 K HA 0.304 4.625 4.320 0.002 0.000 0.284 72 K C -2.349 174.233 176.600 -0.030 0.000 1.051 72 K CA -1.658 54.641 56.287 0.019 0.000 0.923 72 K CB 0.495 33.002 32.500 0.012 0.000 1.046 72 K HN 0.301 nan 8.250 nan 0.000 0.474 73 P HA -0.063 nan 4.420 nan 0.000 0.267 73 P C -0.356 176.882 177.300 -0.104 0.000 1.200 73 P CA -0.125 62.886 63.100 -0.149 0.000 0.772 73 P CB 0.599 32.113 31.700 -0.310 0.000 0.855 74 T N -1.451 113.056 114.554 -0.079 0.000 2.922 74 T HA 0.368 4.720 4.350 0.002 0.000 0.281 74 T C 0.502 175.173 174.700 -0.049 0.000 1.005 74 T CA -0.423 61.646 62.100 -0.052 0.000 0.982 74 T CB 0.601 69.451 68.868 -0.030 0.000 1.158 74 T HN 0.419 nan 8.240 nan 0.000 0.566 75 C N 0.480 119.773 119.300 -0.012 0.000 3.392 75 C HA 0.286 4.747 4.460 0.002 0.000 0.301 75 C C 2.366 177.389 174.990 0.056 0.000 1.354 75 C CA -0.037 59.005 59.018 0.040 0.000 1.732 75 C CB -0.638 27.149 27.740 0.080 0.000 2.269 75 C HN 1.010 nan 8.230 nan 0.000 0.673 76 E N 2.624 122.835 120.200 0.019 0.000 2.347 76 E HA -0.130 4.221 4.350 0.002 0.000 0.196 76 E C 1.634 178.229 176.600 -0.008 0.000 1.008 76 E CA 1.696 58.106 56.400 0.017 0.000 0.852 76 E CB -0.501 29.204 29.700 0.007 0.000 0.783 76 E HN 0.667 nan 8.360 nan 0.000 0.505 77 S N -0.390 115.292 115.700 -0.031 0.000 2.423 77 S HA -0.085 4.386 4.470 0.002 0.000 0.231 77 S C 1.919 176.471 174.600 -0.080 0.000 1.014 77 S CA 1.005 59.174 58.200 -0.051 0.000 0.965 77 S CB -0.443 62.723 63.200 -0.056 0.000 0.785 77 S HN 0.396 nan 8.310 nan 0.000 0.495 78 C N -0.019 119.206 119.300 -0.125 0.000 3.449 78 C HA 0.468 4.929 4.460 0.002 0.000 0.404 78 C C 0.309 175.092 174.990 -0.345 0.000 1.383 78 C CA -0.568 58.298 59.018 -0.254 0.000 1.936 78 C CB -0.486 27.021 27.740 -0.388 0.000 2.738 78 C HN 0.573 nan 8.230 nan 0.000 0.663 79 H N 0.778 119.845 119.070 -0.005 0.000 2.572 79 H HA 0.282 4.840 4.556 0.003 0.000 0.359 79 H C -0.671 174.654 175.328 -0.005 0.000 1.134 79 H CA -0.153 55.895 56.048 -0.000 0.000 1.187 79 H CB 1.480 31.246 29.762 0.006 0.000 1.597 79 H HN 0.070 nan 8.280 nan 0.000 0.524 80 D N 0.448 120.920 120.400 0.119 0.000 2.369 80 D HA -0.041 4.600 4.640 0.002 0.000 0.211 80 D C 0.765 177.092 176.300 0.046 0.000 1.077 80 D CA 0.191 54.227 54.000 0.059 0.000 0.842 80 D CB 0.307 41.131 40.800 0.040 0.000 0.947 80 D HN 0.578 nan 8.370 nan 0.000 0.509 81 D N -0.839 119.591 120.400 0.051 0.000 2.340 81 D HA 0.134 4.775 4.640 0.002 0.000 0.217 81 D C 1.519 177.826 176.300 0.011 0.000 1.081 81 D CA 0.226 54.238 54.000 0.021 0.000 0.842 81 D CB -0.131 40.672 40.800 0.006 0.000 0.934 81 D HN 0.076 nan 8.370 nan 0.000 0.511 82 G N 1.537 110.349 108.800 0.019 0.000 2.148 82 G HA2 -0.362 3.599 3.960 0.002 0.000 0.254 82 G HA3 -0.362 3.599 3.960 0.002 0.000 0.254 82 G C 0.336 175.236 174.900 0.000 0.000 0.981 82 G CA 0.147 45.253 45.100 0.010 0.000 0.670 82 G HN 0.761 nan 8.290 nan 0.000 0.528 83 R N -0.096 120.400 120.500 -0.008 0.000 2.784 83 R HA 0.536 4.878 4.340 0.002 0.000 0.266 83 R C 0.369 176.659 176.300 -0.017 0.000 1.044 83 R CA 0.602 56.684 56.100 -0.029 0.000 1.151 83 R CB 0.284 30.535 30.300 -0.082 0.000 1.037 83 R HN 0.587 nan 8.270 nan 0.000 0.478 84 T N -2.281 112.260 114.554 -0.021 0.000 2.887 84 T HA 0.166 4.518 4.350 0.002 0.000 0.292 84 T C 0.867 175.555 174.700 -0.020 0.000 1.087 84 T CA -0.418 61.672 62.100 -0.016 0.000 1.009 84 T CB 1.670 70.531 68.868 -0.011 0.000 1.203 84 T HN 0.579 nan 8.240 nan 0.000 0.518 85 S N 0.219 115.908 115.700 -0.018 0.000 2.374 85 S HA -0.142 4.330 4.470 0.002 0.000 0.227 85 S C 2.323 176.923 174.600 -0.001 0.000 1.037 85 S CA 1.900 60.093 58.200 -0.012 0.000 1.024 85 S CB -1.209 61.985 63.200 -0.009 0.000 0.861 85 S HN 0.966 nan 8.310 nan 0.000 0.456 86 A N 1.030 123.850 122.820 -0.001 0.000 1.902 86 A HA -0.055 4.267 4.320 0.002 0.000 0.217 86 A C 2.453 180.036 177.584 -0.002 0.000 1.181 86 A CA 2.204 54.242 52.037 0.002 0.000 0.623 86 A CB -1.169 17.832 19.000 0.001 0.000 0.818 86 A HN 0.833 nan 8.150 nan 0.000 0.443 87 S N -0.837 114.858 115.700 -0.008 0.000 2.423 87 S HA -0.054 4.417 4.470 0.002 0.000 0.231 87 S C 1.654 176.244 174.600 -0.016 0.000 1.014 87 S CA 1.380 59.572 58.200 -0.013 0.000 0.965 87 S CB -0.434 62.755 63.200 -0.018 0.000 0.785 87 S HN 0.219 nan 8.310 nan 0.000 0.495 88 V N 1.384 121.288 119.914 -0.016 0.000 2.500 88 V HA 0.155 4.276 4.120 0.002 0.000 0.243 88 V C 2.461 178.556 176.094 0.002 0.000 1.039 88 V CA 0.982 63.273 62.300 -0.015 0.000 1.053 88 V CB -0.602 31.208 31.823 -0.022 0.000 0.695 88 V HN 0.415 nan 8.190 nan 0.000 0.463 89 L N -0.369 120.862 121.223 0.013 0.000 2.083 89 L HA -0.079 4.262 4.340 0.002 0.000 0.209 89 L C 1.634 178.514 176.870 0.016 0.000 1.083 89 L CA 1.235 56.090 54.840 0.024 0.000 0.752 89 L CB -0.247 41.831 42.059 0.032 0.000 0.899 89 L HN 0.203 nan 8.230 nan 0.000 0.433 90 K N 0.470 120.876 120.400 0.009 0.000 2.832 90 K HA 0.150 4.471 4.320 0.002 0.000 0.211 90 K C 0.138 176.739 176.600 0.002 0.000 1.112 90 K CA -0.115 56.175 56.287 0.007 0.000 1.108 90 K CB 0.345 32.849 32.500 0.006 0.000 0.899 90 K HN 0.179 nan 8.250 nan 0.000 0.464 91 K N 0.000 120.400 120.400 -0.001 0.000 2.780 91 K HA 0.000 4.321 4.320 0.002 0.000 0.191 91 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 91 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 91 K HN 0.000 nan 8.250 nan 0.000 0.543