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 2hgq_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MKEGIHPKLV PARIICGCGN VIETYSTKPE IYVEVCSKCH PFYTGQQRFV DATA SEQUENCE DTEGRVERFQ RRYGDSYRKG R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.306 176.300 0.010 0.000 0.000 1 M CA 0.000 55.302 55.300 0.003 0.000 0.000 1 M CB 0.000 32.600 32.600 -0.000 0.000 0.000 2 K N 0.708 121.119 120.400 0.019 0.000 2.929 2 K HA 0.173 4.493 4.320 0.000 0.000 0.155 2 K C -0.410 176.230 176.600 0.067 0.000 1.096 2 K CA -0.047 56.266 56.287 0.042 0.000 1.123 2 K CB 0.992 33.515 32.500 0.039 0.000 0.757 2 K HN 0.640 nan 8.250 nan 0.000 0.405 3 E N -0.058 120.167 120.200 0.042 0.000 3.545 3 E HA 0.033 4.383 4.350 0.000 0.000 0.137 3 E C 0.337 176.913 176.600 -0.040 0.000 0.961 3 E CA 0.064 56.474 56.400 0.017 0.000 1.550 3 E CB 0.390 30.097 29.700 0.011 0.000 1.080 3 E HN 0.356 nan 8.360 nan 0.000 0.368 4 G N 0.951 109.754 108.800 0.006 0.000 2.699 4 G HA2 0.056 4.016 3.960 0.000 0.000 0.214 4 G HA3 0.056 4.016 3.960 0.000 0.000 0.214 4 G C 1.195 176.107 174.900 0.019 0.000 1.350 4 G CA 1.242 46.347 45.100 0.010 0.000 0.873 4 G HN 0.206 nan 8.290 nan 0.000 0.570 5 I N -4.318 116.302 120.570 0.085 0.000 3.903 5 I HA 0.300 4.470 4.170 0.000 0.000 0.270 5 I C 1.123 177.381 176.117 0.234 0.000 1.104 5 I CA 0.444 61.793 61.300 0.082 0.000 1.349 5 I CB 0.797 38.853 38.000 0.094 0.000 1.793 5 I HN 0.336 nan 8.210 nan 0.000 0.407 6 H N -0.810 118.250 119.070 -0.016 0.000 4.606 6 H HA -0.069 4.487 4.556 0.000 0.000 0.094 6 H C -2.152 173.189 175.328 0.022 0.000 0.624 6 H CA 0.937 56.984 56.048 -0.001 0.000 0.955 6 H CB -1.879 27.876 29.762 -0.012 0.000 0.408 6 H HN 0.270 nan 8.280 nan 0.000 0.800 7 P HA 0.361 nan 4.420 nan 0.000 0.209 7 P C -0.223 177.143 177.300 0.110 0.000 1.872 7 P CA 0.367 63.545 63.100 0.129 0.000 1.020 7 P CB 0.933 32.711 31.700 0.131 0.000 1.813 8 K N -0.031 120.420 120.400 0.085 0.000 9.745 8 K HA -0.050 4.270 4.320 0.000 0.000 1.119 8 K C -1.598 175.040 176.600 0.065 0.000 1.533 8 K CA -0.609 55.718 56.287 0.067 0.000 0.877 8 K CB -0.905 31.635 32.500 0.067 0.000 1.630 8 K HN 0.156 nan 8.250 nan 0.000 0.423 9 L N 2.357 123.613 121.223 0.055 0.000 2.298 9 L HA 0.477 4.817 4.340 0.000 0.000 0.284 9 L C -0.002 176.911 176.870 0.071 0.000 1.013 9 L CA -0.638 54.236 54.840 0.057 0.000 0.824 9 L CB 1.598 43.682 42.059 0.042 0.000 1.221 9 L HN 0.383 nan 8.230 nan 0.000 0.418 10 V N 4.205 124.181 119.914 0.102 0.000 2.864 10 V HA 0.203 4.323 4.120 0.000 0.000 0.378 10 V C -2.392 173.860 176.094 0.263 0.000 1.346 10 V CA -0.350 62.042 62.300 0.154 0.000 1.328 10 V CB 0.999 32.933 31.823 0.185 0.000 1.361 10 V HN 0.617 nan 8.190 nan 0.000 0.641 11 P HA 0.772 nan 4.420 nan 0.000 0.192 11 P C -0.598 176.783 177.300 0.136 0.000 1.858 11 P CA 0.059 63.203 63.100 0.073 0.000 1.309 11 P CB 2.151 33.833 31.700 -0.030 0.000 1.590 12 A N 1.541 124.670 122.820 0.515 0.000 2.775 12 A HA 0.466 4.786 4.320 0.000 0.000 0.305 12 A C -0.415 177.327 177.584 0.263 0.000 1.082 12 A CA -0.805 51.414 52.037 0.302 0.000 0.591 12 A CB 0.318 19.399 19.000 0.136 0.000 1.472 12 A HN 0.223 nan 8.150 nan 0.000 0.636 13 R N -1.352 119.224 120.500 0.127 0.000 2.390 13 R HA 0.007 4.347 4.340 0.000 0.000 0.304 13 R C -0.974 175.351 176.300 0.042 0.000 0.981 13 R CA 1.470 57.614 56.100 0.073 0.000 1.060 13 R CB -0.166 30.161 30.300 0.045 0.000 0.843 13 R HN 0.756 nan 8.270 nan 0.000 0.431 14 I N 1.464 122.052 120.570 0.030 0.000 2.786 14 I HA 0.043 4.213 4.170 0.000 0.000 0.277 14 I C -1.351 174.776 176.117 0.018 0.000 1.589 14 I CA -0.237 61.072 61.300 0.014 0.000 1.212 14 I CB 0.612 38.616 38.000 0.007 0.000 1.607 14 I HN 0.355 nan 8.210 nan 0.000 0.409 15 I N 6.828 127.407 120.570 0.014 0.000 2.474 15 I HA 0.818 4.988 4.170 0.000 0.000 0.294 15 I C 0.068 176.193 176.117 0.014 0.000 1.005 15 I CA 0.091 61.400 61.300 0.015 0.000 1.113 15 I CB 1.606 39.615 38.000 0.014 0.000 1.289 15 I HN 0.764 nan 8.210 nan 0.000 0.436 16 C N 2.536 121.846 119.300 0.017 0.000 3.211 16 C HA 0.993 5.453 4.460 0.000 0.000 0.350 16 C C 0.033 175.038 174.990 0.026 0.000 1.413 16 C CA -0.250 58.780 59.018 0.019 0.000 1.203 16 C CB 0.923 28.672 27.740 0.015 0.000 1.506 16 C HN 1.122 nan 8.230 nan 0.000 0.448 17 G N -1.254 107.564 108.800 0.029 0.000 2.498 17 G HA2 0.757 4.717 3.960 0.000 0.000 0.181 17 G HA3 0.757 4.717 3.960 0.000 0.000 0.181 17 G C -0.234 174.690 174.900 0.041 0.000 1.169 17 G CA 0.679 45.803 45.100 0.040 0.000 0.992 17 G HN 2.596 nan 8.290 nan 0.000 0.490 18 C N -3.631 115.702 119.300 0.054 0.000 3.376 18 C HA 0.751 5.211 4.460 0.000 0.000 0.195 18 C C 1.629 176.644 174.990 0.042 0.000 4.402 18 C CA 1.719 60.763 59.018 0.043 0.000 1.053 18 C CB 0.299 28.058 27.740 0.031 0.000 3.934 18 C HN 2.944 nan 8.230 nan 0.000 0.497 19 G N 2.275 111.090 108.800 0.025 0.000 2.952 19 G HA2 0.128 4.088 3.960 0.000 0.000 0.226 19 G HA3 0.128 4.088 3.960 0.000 0.000 0.226 19 G C -0.886 173.989 174.900 -0.041 0.000 1.462 19 G CA 0.453 45.536 45.100 -0.027 0.000 1.157 19 G HN 1.390 nan 8.290 nan 0.000 0.544 20 N N -1.087 117.576 118.700 -0.061 0.000 2.934 20 N HA 0.617 5.357 4.740 0.000 0.000 0.253 20 N C 0.190 175.691 175.510 -0.016 0.000 1.466 20 N CA 0.048 53.078 53.050 -0.033 0.000 0.858 20 N CB 2.247 40.706 38.487 -0.047 0.000 1.459 20 N HN 0.516 nan 8.380 nan 0.000 0.532 21 V N 0.326 120.253 119.914 0.022 0.000 6.864 21 V HA 0.449 4.569 4.120 0.000 0.000 0.260 21 V C 0.047 176.176 176.094 0.058 0.000 1.672 21 V CA -0.352 61.982 62.300 0.056 0.000 0.602 21 V CB -0.456 31.458 31.823 0.152 0.000 1.589 21 V HN 0.715 nan 8.190 nan 0.000 0.353 22 I N 0.757 121.434 120.570 0.178 0.000 6.847 22 I HA -0.165 4.005 4.170 0.000 0.000 0.126 22 I C 0.418 176.474 176.117 -0.101 0.000 1.831 22 I CA 0.668 62.080 61.300 0.187 0.000 2.038 22 I CB -1.283 36.775 38.000 0.096 0.000 3.553 22 I HN 0.778 nan 8.210 nan 0.000 0.169 23 E N 0.853 120.703 120.200 -0.583 0.000 3.332 23 E HA 0.317 4.667 4.350 0.000 0.000 0.315 23 E C 0.861 177.044 176.600 -0.696 0.000 0.803 23 E CA 0.275 56.286 56.400 -0.647 0.000 1.261 23 E CB -0.054 29.267 29.700 -0.633 0.000 2.649 23 E HN 0.424 nan 8.360 nan 0.000 0.554 24 T N -0.023 114.010 114.554 -0.869 0.000 3.928 24 T HA 0.084 4.434 4.350 0.000 0.000 0.247 24 T C 0.278 174.920 174.700 -0.097 0.000 0.955 24 T CA 0.345 62.230 62.100 -0.360 0.000 0.935 24 T CB -0.991 67.789 68.868 -0.146 0.000 1.180 24 T HN 0.309 nan 8.240 nan 0.000 0.660 25 Y N -0.729 119.567 120.300 -0.007 0.000 2.723 25 Y HA 0.270 4.820 4.550 0.000 0.000 0.272 25 Y C 1.936 177.831 175.900 -0.007 0.000 1.142 25 Y CA -0.794 57.301 58.100 -0.007 0.000 1.217 25 Y CB 0.787 39.242 38.460 -0.008 0.000 1.391 25 Y HN 0.339 nan 8.280 nan 0.000 0.479 26 S N -1.266 114.486 115.700 0.085 0.000 2.506 26 S HA 0.150 4.620 4.470 0.000 0.000 0.255 26 S C 0.007 174.604 174.600 -0.005 0.000 0.976 26 S CA 0.469 58.695 58.200 0.043 0.000 1.493 26 S CB 0.802 64.040 63.200 0.063 0.000 1.241 26 S HN 0.439 nan 8.310 nan 0.000 0.655 27 T N -0.156 114.369 114.554 -0.049 0.000 2.665 27 T HA 0.337 4.687 4.350 0.000 0.000 0.275 27 T C -0.992 173.652 174.700 -0.093 0.000 1.755 27 T CA -0.871 61.194 62.100 -0.058 0.000 0.974 27 T CB 1.121 69.969 68.868 -0.032 0.000 2.069 27 T HN -0.026 nan 8.240 nan 0.000 0.418 28 K N 1.457 121.816 120.400 -0.068 0.000 2.627 28 K HA 0.538 4.858 4.320 0.000 0.000 0.269 28 K C -2.416 174.140 176.600 -0.072 0.000 1.029 28 K CA -1.994 54.251 56.287 -0.070 0.000 1.026 28 K CB 0.150 32.623 32.500 -0.046 0.000 1.350 28 K HN 0.398 nan 8.250 nan 0.000 0.506 29 P HA 0.185 nan 4.420 nan 0.000 0.305 29 P C -1.622 175.642 177.300 -0.060 0.000 1.387 29 P CA -0.482 62.586 63.100 -0.053 0.000 0.903 29 P CB 0.909 32.584 31.700 -0.042 0.000 0.979 30 E N 4.735 124.890 120.200 -0.074 0.000 1.833 30 E HA 0.070 4.420 4.350 0.000 0.000 0.258 30 E C 0.578 177.084 176.600 -0.156 0.000 1.257 30 E CA -0.199 56.123 56.400 -0.132 0.000 1.003 30 E CB -0.220 29.404 29.700 -0.126 0.000 1.068 30 E HN 0.389 nan 8.360 nan 0.000 0.422 31 I N 1.906 122.399 120.570 -0.128 0.000 2.301 31 I HA 0.378 4.548 4.170 0.000 0.000 0.292 31 I C -0.744 175.415 176.117 0.070 0.000 1.046 31 I CA -1.065 60.211 61.300 -0.039 0.000 1.282 31 I CB -1.073 36.949 38.000 0.036 0.000 1.409 31 I HN 0.451 nan 8.210 nan 0.000 0.484 32 Y N 3.621 123.924 120.300 0.005 0.000 2.243 32 Y HA 0.421 4.971 4.550 0.000 0.000 0.328 32 Y C -1.818 174.086 175.900 0.006 0.000 1.441 32 Y CA -1.838 56.265 58.100 0.005 0.000 1.661 32 Y CB -0.804 37.659 38.460 0.004 0.000 1.235 32 Y HN 0.362 nan 8.280 nan 0.000 0.460 33 V N 4.178 124.238 119.914 0.242 0.000 3.921 33 V HA 0.116 4.236 4.120 0.000 0.000 0.276 33 V C -0.259 175.877 176.094 0.070 0.000 0.894 33 V CA -0.583 61.800 62.300 0.138 0.000 1.302 33 V CB 1.296 33.180 31.823 0.102 0.000 0.764 33 V HN 0.820 nan 8.190 nan 0.000 0.489 34 E N 2.598 122.820 120.200 0.036 0.000 1.774 34 E HA 0.330 4.680 4.350 0.000 0.000 0.265 34 E C -0.545 176.062 176.600 0.013 0.000 1.207 34 E CA 0.143 56.549 56.400 0.011 0.000 1.054 34 E CB 0.492 30.178 29.700 -0.023 0.000 1.074 34 E HN 0.507 nan 8.360 nan 0.000 0.433 35 V N 2.472 122.399 119.914 0.022 0.000 3.001 35 V HA 0.444 4.564 4.120 0.000 0.000 0.314 35 V C -0.117 175.988 176.094 0.019 0.000 1.099 35 V CA -0.913 61.399 62.300 0.020 0.000 0.989 35 V CB 2.167 34.006 31.823 0.026 0.000 1.040 35 V HN 0.595 nan 8.190 nan 0.000 0.434 36 C N 1.369 120.680 119.300 0.019 0.000 2.802 36 C HA 0.945 5.405 4.460 0.000 0.000 0.307 36 C C 0.224 175.229 174.990 0.026 0.000 1.222 36 C CA -0.268 58.763 59.018 0.021 0.000 1.580 36 C CB 1.709 29.461 27.740 0.020 0.000 2.119 36 C HN 1.112 nan 8.230 nan 0.000 0.479 37 S N 1.330 117.048 115.700 0.030 0.000 2.757 37 S HA 0.559 5.029 4.470 0.000 0.000 0.285 37 S C -0.964 173.671 174.600 0.058 0.000 1.196 37 S CA -0.506 57.718 58.200 0.039 0.000 0.856 37 S CB 1.157 64.376 63.200 0.032 0.000 1.212 37 S HN 0.846 nan 8.310 nan 0.000 0.516 38 K N -0.576 119.872 120.400 0.080 0.000 2.842 38 K HA 0.682 5.002 4.320 0.000 0.000 0.310 38 K C -1.134 175.497 176.600 0.051 0.000 0.992 38 K CA -0.185 56.196 56.287 0.157 0.000 1.207 38 K CB 1.019 33.635 32.500 0.193 0.000 1.478 38 K HN 0.848 nan 8.250 nan 0.000 0.601 39 C N 1.226 120.498 119.300 -0.045 0.000 2.875 39 C HA 0.219 4.679 4.460 0.000 0.000 0.342 39 C C -1.798 172.568 174.990 -1.041 0.000 0.944 39 C CA -0.474 58.321 59.018 -0.373 0.000 1.359 39 C CB -1.732 25.825 27.740 -0.305 0.000 1.645 39 C HN 0.975 nan 8.230 nan 0.000 0.415 40 H N 1.955 121.056 119.070 0.051 0.000 2.984 40 H HA 0.749 5.305 4.556 0.000 0.000 0.277 40 H C -2.337 173.032 175.328 0.068 0.000 1.502 40 H CA -0.734 55.351 56.048 0.060 0.000 1.195 40 H CB 0.222 30.005 29.762 0.034 0.000 1.866 40 H HN 0.318 nan 8.280 nan 0.000 0.594 41 P HA 0.304 nan 4.420 nan 0.000 0.341 41 P C -1.269 176.067 177.300 0.060 0.000 1.368 41 P CA -0.351 62.775 63.100 0.044 0.000 0.835 41 P CB 0.876 32.546 31.700 -0.050 0.000 2.010 42 F N -2.110 117.694 119.950 -0.243 0.000 2.726 42 F HA 0.565 5.092 4.527 0.000 0.000 0.324 42 F C -1.581 174.089 175.800 -0.217 0.000 1.140 42 F CA -1.287 56.611 58.000 -0.171 0.000 0.964 42 F CB 0.606 39.536 39.000 -0.117 0.000 1.399 42 F HN 0.117 nan 8.300 nan 0.000 0.491 43 Y N 0.654 119.853 120.300 -1.834 0.000 2.487 43 Y HA 0.752 5.302 4.550 0.000 0.000 0.337 43 Y C 0.035 175.199 175.900 -1.226 0.000 1.076 43 Y CA -0.351 56.978 58.100 -1.285 0.000 1.115 43 Y CB 2.311 40.311 38.460 -0.768 0.000 1.235 43 Y HN 0.672 nan 8.280 nan 0.000 0.468 44 T N -0.274 114.046 114.554 -0.389 0.000 2.669 44 T HA 0.611 4.961 4.350 0.000 0.000 0.305 44 T C -0.928 173.701 174.700 -0.117 0.000 1.838 44 T CA -0.580 61.395 62.100 -0.209 0.000 0.978 44 T CB 1.501 70.298 68.868 -0.118 0.000 1.851 44 T HN 1.001 nan 8.240 nan 0.000 0.503 45 G N -0.389 108.372 108.800 -0.064 0.000 2.600 45 G HA2 0.709 4.669 3.960 0.000 0.000 0.293 45 G HA3 0.709 4.669 3.960 0.000 0.000 0.293 45 G C -1.771 173.121 174.900 -0.013 0.000 1.408 45 G CA -0.325 44.752 45.100 -0.037 0.000 0.782 45 G HN 0.704 nan 8.290 nan 0.000 0.482 46 Q N -1.675 118.125 119.800 0.001 0.000 3.111 46 Q HA 0.554 4.894 4.340 0.000 0.000 0.372 46 Q C -1.321 174.693 176.000 0.024 0.000 0.781 46 Q CA -0.635 55.177 55.803 0.014 0.000 0.866 46 Q CB 1.979 30.730 28.738 0.022 0.000 1.351 46 Q HN 0.686 nan 8.270 nan 0.000 0.453 47 Q N -0.041 119.783 119.800 0.039 0.000 2.323 47 Q HA 0.459 4.799 4.340 0.000 0.000 0.271 47 Q C -0.296 175.766 176.000 0.103 0.000 1.048 47 Q CA -0.645 55.190 55.803 0.054 0.000 0.792 47 Q CB 2.112 30.876 28.738 0.044 0.000 1.280 47 Q HN 0.458 nan 8.270 nan 0.000 0.441 48 R N 1.457 122.035 120.500 0.132 0.000 2.127 48 R HA 0.039 4.379 4.340 0.000 0.000 0.219 48 R C -0.051 176.527 176.300 0.464 0.000 1.133 48 R CA 1.686 57.965 56.100 0.298 0.000 0.890 48 R CB -0.261 30.224 30.300 0.307 0.000 0.804 48 R HN 0.758 nan 8.270 nan 0.000 0.443 49 F N -2.766 117.191 119.950 0.012 0.000 3.051 49 F HA 0.348 4.875 4.527 0.000 0.000 0.363 49 F C -0.746 175.059 175.800 0.008 0.000 1.257 49 F CA -1.946 56.060 58.000 0.010 0.000 1.126 49 F CB 0.316 39.322 39.000 0.010 0.000 1.476 49 F HN -0.128 nan 8.300 nan 0.000 0.576 50 V N 4.471 124.422 119.914 0.061 0.000 4.511 50 V HA -0.165 3.955 4.120 0.000 0.000 0.437 50 V C -0.860 175.174 176.094 -0.101 0.000 0.684 50 V CA 1.617 63.908 62.300 -0.014 0.000 1.739 50 V CB -1.567 30.255 31.823 -0.002 0.000 2.089 50 V HN 1.094 nan 8.190 nan 0.000 0.487 51 D N 2.008 122.365 120.400 -0.072 0.000 6.964 51 D HA -0.017 4.623 4.640 0.000 0.000 0.238 51 D C -0.012 176.240 176.300 -0.080 0.000 1.979 51 D CA 0.702 54.650 54.000 -0.086 0.000 1.826 51 D CB -0.820 39.904 40.800 -0.127 0.000 0.681 51 D HN 0.663 nan 8.370 nan 0.000 0.388 52 T N 0.393 114.923 114.554 -0.041 0.000 2.544 52 T HA 0.658 5.008 4.350 0.000 0.000 0.192 52 T C 0.031 174.728 174.700 -0.006 0.000 0.796 52 T CA 0.184 62.273 62.100 -0.018 0.000 1.371 52 T CB 2.243 71.117 68.868 0.011 0.000 2.042 52 T HN 0.696 nan 8.240 nan 0.000 0.424 53 E N -1.428 118.775 120.200 0.005 0.000 3.975 53 E HA 0.288 4.638 4.350 0.000 0.000 0.381 53 E C -0.368 176.240 176.600 0.013 0.000 2.441 53 E CA 0.645 57.047 56.400 0.004 0.000 2.271 53 E CB -0.559 29.147 29.700 0.010 0.000 0.766 53 E HN 0.908 nan 8.360 nan 0.000 0.673 54 G N -0.365 108.445 108.800 0.016 0.000 3.358 54 G HA2 0.173 4.133 3.960 0.000 0.000 0.106 54 G HA3 0.173 4.133 3.960 0.000 0.000 0.106 54 G C 0.477 175.372 174.900 -0.008 0.000 1.614 54 G CA 1.341 46.450 45.100 0.015 0.000 1.046 54 G HN 0.766 nan 8.290 nan 0.000 0.320 55 R N -1.632 118.815 120.500 -0.089 0.000 1.664 55 R HA -0.236 4.104 4.340 0.000 0.000 0.033 55 R C 1.260 177.355 176.300 -0.342 0.000 0.951 55 R CA 2.282 58.282 56.100 -0.168 0.000 1.902 55 R CB -1.775 28.388 30.300 -0.228 0.000 0.291 55 R HN 1.761 nan 8.270 nan 0.000 0.722 56 V N -0.888 118.577 119.914 -0.747 0.000 0.691 56 V HA -0.312 3.808 4.120 0.000 0.000 0.092 56 V C 0.012 175.825 176.094 -0.468 0.000 0.767 56 V CA 1.812 63.775 62.300 -0.563 0.000 3.096 56 V CB -0.713 31.004 31.823 -0.178 0.000 0.181 56 V HN 0.770 nan 8.190 nan 0.000 0.061 57 E N -0.468 119.558 120.200 -0.290 0.000 2.343 57 E HA 0.458 4.808 4.350 0.000 0.000 0.286 57 E C 0.154 176.550 176.600 -0.339 0.000 0.915 57 E CA -0.330 55.878 56.400 -0.319 0.000 0.784 57 E CB 2.449 32.017 29.700 -0.220 0.000 1.251 57 E HN 0.631 nan 8.360 nan 0.000 0.407 58 R N 0.216 120.421 120.500 -0.493 0.000 3.420 58 R HA -0.353 3.987 4.340 0.000 0.000 0.609 58 R C 1.710 177.628 176.300 -0.637 0.000 0.241 58 R CA 2.617 58.256 56.100 -0.767 0.000 1.874 58 R CB -1.332 27.910 30.300 -1.762 0.000 0.810 58 R HN 0.500 nan 8.270 nan 0.000 0.638 59 F N 1.215 121.058 119.950 -0.178 0.000 2.011 59 F HA -0.261 4.266 4.527 0.000 0.000 0.296 59 F C 2.696 178.131 175.800 -0.609 0.000 1.144 59 F CA 1.850 59.630 58.000 -0.366 0.000 1.185 59 F CB -1.675 37.129 39.000 -0.328 0.000 0.961 59 F HN 0.465 nan 8.300 nan 0.000 0.485 60 Q N 0.943 120.797 119.800 0.091 0.000 2.182 60 Q HA -0.286 4.054 4.340 0.000 0.000 0.213 60 Q C 2.177 178.095 176.000 -0.138 0.000 1.000 60 Q CA 2.063 57.809 55.803 -0.096 0.000 0.889 60 Q CB -0.852 27.967 28.738 0.135 0.000 0.932 60 Q HN 0.518 nan 8.270 nan 0.000 0.415 61 R N 1.007 121.436 120.500 -0.119 0.000 2.171 61 R HA -0.162 4.178 4.340 0.000 0.000 0.226 61 R C 2.409 178.625 176.300 -0.140 0.000 1.113 61 R CA 2.216 58.241 56.100 -0.125 0.000 0.887 61 R CB -0.517 29.679 30.300 -0.172 0.000 0.830 61 R HN 0.327 nan 8.270 nan 0.000 0.432 62 R N -0.006 120.395 120.500 -0.165 0.000 2.162 62 R HA -0.246 4.094 4.340 0.000 0.000 0.245 62 R C 2.374 178.617 176.300 -0.094 0.000 1.129 62 R CA 2.519 58.555 56.100 -0.106 0.000 0.940 62 R CB -1.236 29.024 30.300 -0.067 0.000 0.875 62 R HN 0.516 nan 8.270 nan 0.000 0.437 63 Y N -0.028 120.170 120.300 -0.171 0.000 2.070 63 Y HA -0.202 4.348 4.550 0.000 0.000 0.280 63 Y C 2.867 178.272 175.900 -0.826 0.000 1.148 63 Y CA 0.389 58.203 58.100 -0.477 0.000 1.125 63 Y CB -0.964 37.254 38.460 -0.403 0.000 0.975 63 Y HN 0.278 nan 8.280 nan 0.000 0.492 64 G N 1.217 109.859 108.800 -0.262 0.000 2.631 64 G HA2 -0.399 3.561 3.960 0.000 0.000 0.219 64 G HA3 -0.399 3.561 3.960 0.000 0.000 0.219 64 G C 1.257 176.161 174.900 0.006 0.000 1.214 64 G CA 1.716 46.828 45.100 0.020 0.000 0.785 64 G HN 0.589 nan 8.290 nan 0.000 0.596 65 D N 0.696 121.085 120.400 -0.018 0.000 2.133 65 D HA -0.144 4.496 4.640 0.000 0.000 0.195 65 D C 2.425 178.721 176.300 -0.006 0.000 0.997 65 D CA 1.685 55.690 54.000 0.009 0.000 0.840 65 D CB -0.904 39.890 40.800 -0.010 0.000 0.947 65 D HN 0.310 nan 8.370 nan 0.000 0.452 66 S N 0.440 116.086 115.700 -0.090 0.000 2.369 66 S HA -0.208 4.262 4.470 0.000 0.000 0.225 66 S C 1.953 176.566 174.600 0.022 0.000 1.043 66 S CA 1.424 59.579 58.200 -0.075 0.000 1.074 66 S CB -0.898 62.207 63.200 -0.158 0.000 0.962 66 S HN 0.457 nan 8.310 nan 0.000 0.433 67 Y N 1.315 121.660 120.300 0.075 0.000 2.002 67 Y HA -0.283 4.267 4.550 0.000 0.000 0.268 67 Y C 2.759 178.686 175.900 0.045 0.000 1.177 67 Y CA 1.402 59.538 58.100 0.060 0.000 1.111 67 Y CB -0.299 38.204 38.460 0.072 0.000 0.952 67 Y HN 0.092 nan 8.280 nan 0.000 0.491 68 R N 0.614 121.248 120.500 0.222 0.000 2.280 68 R HA -0.053 4.287 4.340 0.000 0.000 0.207 68 R C 1.778 178.135 176.300 0.095 0.000 1.043 68 R CA 0.744 56.924 56.100 0.133 0.000 1.006 68 R CB -0.385 29.983 30.300 0.114 0.000 0.885 68 R HN 0.376 nan 8.270 nan 0.000 0.467 69 K N -0.519 119.935 120.400 0.090 0.000 2.009 69 K HA -0.076 4.244 4.320 0.000 0.000 0.210 69 K C 2.124 178.761 176.600 0.061 0.000 1.049 69 K CA 1.581 57.905 56.287 0.062 0.000 0.929 69 K CB -0.521 32.008 32.500 0.047 0.000 0.714 69 K HN 0.340 nan 8.250 nan 0.000 0.440 70 G N 1.075 109.924 108.800 0.081 0.000 2.513 70 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 70 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 70 G C 0.525 175.454 174.900 0.048 0.000 1.160 70 G CA 1.156 46.298 45.100 0.069 0.000 0.767 70 G HN 0.414 nan 8.290 nan 0.000 0.571 71 R N 0.000 120.534 120.500 0.057 0.000 0.000 71 R HA 0.000 4.340 4.340 0.000 0.000 0.000 71 R CA 0.000 56.120 56.100 0.033 0.000 0.000 71 R CB 0.000 30.302 30.300 0.004 0.000 0.000 71 R HN 0.000 nan 8.270 nan 0.000 0.000