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 2qal_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.304 176.300 0.006 0.000 0.893 2 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 2 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 3 S N 2.231 117.929 115.700 -0.003 0.000 2.629 3 S HA 0.161 4.631 4.470 0.000 0.000 0.302 3 S C 0.655 175.260 174.600 0.009 0.000 1.244 3 S CA 0.256 58.456 58.200 0.000 0.000 1.098 3 S CB 0.414 63.609 63.200 -0.007 0.000 0.858 3 S HN 0.346 nan 8.310 nan 0.000 0.502 4 L N 2.537 123.770 121.223 0.018 0.000 3.573 4 L HA 0.147 4.487 4.340 0.000 0.000 0.335 4 L C 0.407 177.290 176.870 0.023 0.000 1.321 4 L CA -0.209 54.647 54.840 0.026 0.000 1.009 4 L CB -0.051 42.046 42.059 0.063 0.000 1.417 4 L HN 0.627 nan 8.230 nan 0.000 0.619 5 K N 0.297 120.705 120.400 0.013 0.000 5.335 5 K HA -0.259 4.061 4.320 0.000 0.000 0.272 5 K C -0.341 176.270 176.600 0.019 0.000 0.665 5 K CA 1.883 58.176 56.287 0.011 0.000 0.885 5 K CB -0.972 31.533 32.500 0.007 0.000 0.784 5 K HN -0.043 nan 8.250 nan 0.000 0.859 6 K N 1.244 121.658 120.400 0.024 0.000 2.535 6 K HA 0.597 4.917 4.320 0.000 0.000 0.253 6 K C -0.344 176.286 176.600 0.049 0.000 0.953 6 K CA 0.142 56.448 56.287 0.031 0.000 0.863 6 K CB 1.380 33.895 32.500 0.024 0.000 1.111 6 K HN 0.879 nan 8.250 nan 0.000 0.431 7 G N 3.868 112.707 108.800 0.064 0.000 2.421 7 G HA2 -0.042 3.918 3.960 0.000 0.000 0.360 7 G HA3 -0.042 3.918 3.960 0.000 0.000 0.360 7 G C -2.910 172.078 174.900 0.147 0.000 1.219 7 G CA -1.144 44.016 45.100 0.100 0.000 1.257 7 G HN 0.262 nan 8.290 nan 0.000 0.609 8 P HA 0.249 nan 4.420 nan 0.000 0.258 8 P C 0.035 177.518 177.300 0.304 0.000 1.214 8 P CA 0.087 63.287 63.100 0.166 0.000 0.872 8 P CB -0.072 31.640 31.700 0.020 0.000 0.890 9 F N 6.141 126.177 119.950 0.142 0.000 2.389 9 F HA 0.553 5.080 4.527 0.000 0.000 0.337 9 F C 0.295 176.183 175.800 0.148 0.000 1.112 9 F CA -0.302 57.773 58.000 0.124 0.000 1.192 9 F CB 0.477 39.518 39.000 0.069 0.000 1.185 9 F HN 0.230 nan 8.300 nan 0.000 0.552 10 I N 0.282 120.152 120.570 -1.166 0.000 3.263 10 I HA 0.474 4.644 4.170 0.000 0.000 0.314 10 I C -1.826 173.611 176.117 -1.132 0.000 1.269 10 I CA -1.264 59.484 61.300 -0.921 0.000 0.942 10 I CB 1.981 39.741 38.000 -0.401 0.000 1.305 10 I HN 0.347 nan 8.210 nan 0.000 0.474 11 D N 1.540 121.572 120.400 -0.613 0.000 2.255 11 D HA 0.370 5.010 4.640 0.000 0.000 0.249 11 D C 0.954 176.973 176.300 -0.468 0.000 1.078 11 D CA -0.469 53.234 54.000 -0.494 0.000 0.896 11 D CB 2.229 42.850 40.800 -0.297 0.000 1.194 11 D HN 0.536 nan 8.370 nan 0.000 0.429 12 L N 2.383 123.301 121.223 -0.509 0.000 2.079 12 L HA -0.247 4.093 4.340 0.000 0.000 0.210 12 L C 1.939 178.677 176.870 -0.220 0.000 1.081 12 L CA 1.360 56.006 54.840 -0.323 0.000 0.752 12 L CB -0.223 41.703 42.059 -0.222 0.000 0.896 12 L HN 0.599 nan 8.230 nan 0.000 0.433 13 H N 0.292 119.353 119.070 -0.016 0.000 2.257 13 H HA -0.277 4.279 4.556 0.000 0.000 0.292 13 H C 2.240 177.567 175.328 -0.001 0.000 1.075 13 H CA 2.082 58.141 56.048 0.018 0.000 1.212 13 H CB -1.346 28.462 29.762 0.077 0.000 1.354 13 H HN 0.444 nan 8.280 nan 0.000 0.497 14 L N -0.463 120.820 121.223 0.101 0.000 2.081 14 L HA -0.116 4.224 4.340 0.000 0.000 0.212 14 L C 2.672 179.509 176.870 -0.054 0.000 1.080 14 L CA 1.476 56.330 54.840 0.022 0.000 0.754 14 L CB -1.054 41.000 42.059 -0.008 0.000 0.893 14 L HN 0.099 nan 8.230 nan 0.000 0.433 15 L N -0.220 120.929 121.223 -0.123 0.000 1.961 15 L HA -0.206 4.134 4.340 0.000 0.000 0.210 15 L C 2.912 179.727 176.870 -0.091 0.000 1.072 15 L CA 1.744 56.484 54.840 -0.166 0.000 0.749 15 L CB -0.329 41.599 42.059 -0.218 0.000 0.889 15 L HN 0.328 nan 8.230 nan 0.000 0.432 16 K N -0.455 119.911 120.400 -0.055 0.000 2.113 16 K HA -0.211 4.109 4.320 0.000 0.000 0.208 16 K C 2.093 178.689 176.600 -0.007 0.000 1.047 16 K CA 1.351 57.625 56.287 -0.023 0.000 0.928 16 K CB 0.027 32.529 32.500 0.002 0.000 0.716 16 K HN 0.342 nan 8.250 nan 0.000 0.446 17 K N 0.334 120.739 120.400 0.007 0.000 2.044 17 K HA -0.061 4.259 4.320 0.000 0.000 0.204 17 K C 2.146 178.747 176.600 0.002 0.000 1.049 17 K CA 0.686 56.983 56.287 0.016 0.000 0.945 17 K CB -0.510 32.014 32.500 0.040 0.000 0.724 17 K HN -0.009 nan 8.250 nan 0.000 0.440 18 V N 2.134 122.040 119.914 -0.013 0.000 2.407 18 V HA -0.235 3.885 4.120 0.000 0.000 0.248 18 V C 2.280 178.363 176.094 -0.018 0.000 1.055 18 V CA 2.059 64.349 62.300 -0.016 0.000 1.049 18 V CB -0.176 31.626 31.823 -0.035 0.000 0.662 18 V HN 0.279 nan 8.190 nan 0.000 0.455 19 E N 0.476 120.657 120.200 -0.031 0.000 2.118 19 E HA -0.238 4.112 4.350 0.000 0.000 0.195 19 E C 2.253 178.846 176.600 -0.011 0.000 0.992 19 E CA 1.511 57.896 56.400 -0.025 0.000 0.804 19 E CB -0.438 29.242 29.700 -0.034 0.000 0.741 19 E HN 0.460 nan 8.360 nan 0.000 0.458 20 K N 0.114 120.509 120.400 -0.007 0.000 2.103 20 K HA -0.094 4.226 4.320 0.000 0.000 0.207 20 K C 1.882 178.482 176.600 0.001 0.000 1.048 20 K CA 1.285 57.571 56.287 -0.001 0.000 0.930 20 K CB -0.383 32.119 32.500 0.003 0.000 0.716 20 K HN 0.181 nan 8.250 nan 0.000 0.444 21 A N 0.736 123.558 122.820 0.003 0.000 1.933 21 A HA -0.104 4.216 4.320 0.000 0.000 0.218 21 A C 2.371 179.957 177.584 0.005 0.000 1.175 21 A CA 1.610 53.651 52.037 0.006 0.000 0.628 21 A CB -0.592 18.415 19.000 0.012 0.000 0.814 21 A HN 0.129 nan 8.150 nan 0.000 0.444 22 V N 0.966 120.882 119.914 0.003 0.000 2.282 22 V HA -0.358 3.762 4.120 0.000 0.000 0.249 22 V C 2.531 178.626 176.094 0.002 0.000 1.057 22 V CA 2.698 65.000 62.300 0.004 0.000 1.032 22 V CB -1.116 30.709 31.823 0.003 0.000 0.645 22 V HN 0.913 nan 8.190 nan 0.000 0.447 23 E N 1.426 121.627 120.200 0.001 0.000 2.045 23 E HA -0.113 4.237 4.350 0.000 0.000 0.190 23 E C 2.141 178.741 176.600 0.000 0.000 0.968 23 E CA 1.136 57.536 56.400 0.000 0.000 0.813 23 E CB -0.990 28.710 29.700 0.000 0.000 0.780 23 E HN 0.554 nan 8.360 nan 0.000 0.455 24 S N 0.435 116.135 115.700 0.001 0.000 2.462 24 S HA 0.031 4.501 4.470 0.000 0.000 0.243 24 S C 1.285 175.885 174.600 -0.000 0.000 1.003 24 S CA 0.383 58.583 58.200 0.001 0.000 0.970 24 S CB -1.193 62.008 63.200 0.002 0.000 0.762 24 S HN 0.838 nan 8.310 nan 0.000 0.510 25 G N 0.755 109.555 108.800 -0.000 0.000 2.756 25 G HA2 -0.073 3.887 3.960 0.000 0.000 0.678 25 G HA3 -0.073 3.887 3.960 0.000 0.000 0.678 25 G C -1.235 173.664 174.900 -0.000 0.000 1.349 25 G CA -0.492 44.607 45.100 -0.002 0.000 0.847 25 G HN 0.468 nan 8.290 nan 0.000 0.548 26 D N 1.136 121.534 120.400 -0.004 0.000 2.400 26 D HA 0.494 5.134 4.640 0.000 0.000 0.238 26 D C 1.108 177.407 176.300 -0.001 0.000 1.157 26 D CA 1.089 55.088 54.000 -0.002 0.000 0.889 26 D CB 0.691 41.480 40.800 -0.018 0.000 1.199 26 D HN 0.852 nan 8.370 nan 0.000 0.436 27 K N -0.944 119.462 120.400 0.010 0.000 1.689 27 K HA 0.165 4.485 4.320 0.000 0.000 0.264 27 K C -0.748 175.868 176.600 0.027 0.000 0.619 27 K CA -1.001 55.292 56.287 0.011 0.000 0.383 27 K CB -0.024 32.481 32.500 0.008 0.000 2.089 27 K HN 0.218 nan 8.250 nan 0.000 0.708 28 K N 2.532 122.946 120.400 0.024 0.000 2.187 28 K HA 0.241 4.561 4.320 0.000 0.000 0.247 28 K C -2.199 174.427 176.600 0.044 0.000 1.019 28 K CA -0.843 55.462 56.287 0.030 0.000 0.893 28 K CB -0.230 32.278 32.500 0.013 0.000 1.025 28 K HN 0.335 nan 8.250 nan 0.000 0.500 29 P HA 0.095 nan 4.420 nan 0.000 0.291 29 P C -0.458 176.840 177.300 -0.002 0.000 1.287 29 P CA -0.209 62.910 63.100 0.031 0.000 0.767 29 P CB 0.340 32.039 31.700 -0.001 0.000 1.290 30 L N -0.843 120.365 121.223 -0.024 0.000 2.492 30 L HA 0.382 4.722 4.340 0.000 0.000 0.258 30 L C 0.484 177.312 176.870 -0.071 0.000 1.028 30 L CA -0.770 54.051 54.840 -0.032 0.000 0.900 30 L CB 1.165 43.219 42.059 -0.008 0.000 1.191 30 L HN 0.182 nan 8.230 nan 0.000 0.459 31 R N 1.903 122.306 120.500 -0.163 0.000 2.543 31 R HA 0.235 4.575 4.340 0.000 0.000 0.348 31 R C -0.724 175.342 176.300 -0.390 0.000 0.981 31 R CA 0.729 56.574 56.100 -0.425 0.000 1.019 31 R CB -0.114 29.870 30.300 -0.527 0.000 0.944 31 R HN 0.493 nan 8.270 nan 0.000 0.425 32 T N 3.721 118.148 114.554 -0.212 0.000 2.903 32 T HA 0.307 4.657 4.350 0.000 0.000 0.299 32 T C 0.115 174.591 174.700 -0.373 0.000 1.093 32 T CA -0.714 61.256 62.100 -0.217 0.000 1.002 32 T CB 1.001 69.869 68.868 0.001 0.000 1.127 32 T HN 0.599 nan 8.240 nan 0.000 0.488 33 W N 0.673 122.051 121.300 0.131 0.000 2.998 33 W HA 0.099 4.759 4.660 0.000 0.000 0.336 33 W C 1.366 177.915 176.519 0.050 0.000 1.112 33 W CA -0.350 57.020 57.345 0.042 0.000 1.682 33 W CB 0.057 29.521 29.460 0.007 0.000 1.065 33 W HN 0.736 nan 8.180 nan 0.000 0.570 34 S N 1.841 117.722 115.700 0.303 0.000 3.593 34 S HA -0.035 4.435 4.470 0.000 0.000 0.224 34 S C 1.363 176.044 174.600 0.134 0.000 1.333 34 S CA -0.212 58.118 58.200 0.217 0.000 1.164 34 S CB -0.792 62.527 63.200 0.198 0.000 1.281 34 S HN 0.408 nan 8.310 nan 0.000 0.457 35 R N 1.675 122.246 120.500 0.119 0.000 2.293 35 R HA -0.076 4.264 4.340 0.000 0.000 0.219 35 R C 1.741 178.103 176.300 0.104 0.000 1.091 35 R CA 1.047 57.199 56.100 0.087 0.000 1.004 35 R CB -0.580 29.759 30.300 0.065 0.000 0.865 35 R HN 0.657 nan 8.270 nan 0.000 0.469 36 R N 0.465 121.041 120.500 0.126 0.000 2.335 36 R HA 0.248 4.588 4.340 0.000 0.000 0.223 36 R C -0.420 175.980 176.300 0.165 0.000 0.940 36 R CA -0.052 56.136 56.100 0.146 0.000 1.086 36 R CB 0.385 30.789 30.300 0.174 0.000 1.073 36 R HN -0.049 nan 8.270 nan 0.000 0.504 37 S N 1.693 117.460 115.700 0.112 0.000 2.508 37 S HA 0.216 4.686 4.470 0.000 0.000 0.284 37 S C -0.036 174.649 174.600 0.141 0.000 1.192 37 S CA -0.688 57.548 58.200 0.060 0.000 1.070 37 S CB 1.797 64.977 63.200 -0.034 0.000 1.004 37 S HN 0.309 nan 8.310 nan 0.000 0.493 38 T N 1.524 116.197 114.554 0.198 0.000 2.919 38 T HA 0.426 4.776 4.350 0.000 0.000 0.302 38 T C 0.406 175.316 174.700 0.350 0.000 1.031 38 T CA -0.560 61.685 62.100 0.242 0.000 1.127 38 T CB -0.104 68.873 68.868 0.181 0.000 0.952 38 T HN 0.431 nan 8.240 nan 0.000 0.540 39 I N 1.925 122.647 120.570 0.254 0.000 2.575 39 I HA 0.336 4.506 4.170 0.000 0.000 0.285 39 I C -0.263 175.999 176.117 0.242 0.000 1.085 39 I CA -0.418 61.037 61.300 0.259 0.000 1.403 39 I CB 0.247 38.333 38.000 0.144 0.000 1.409 39 I HN 0.453 nan 8.210 nan 0.000 0.557 40 F N 5.639 125.592 119.950 0.006 0.000 2.556 40 F HA 0.408 4.935 4.527 0.000 0.000 0.327 40 F C -1.452 174.344 175.800 -0.006 0.000 1.059 40 F CA -2.193 55.807 58.000 0.001 0.000 0.953 40 F CB 0.970 39.967 39.000 -0.005 0.000 1.227 40 F HN 0.309 nan 8.300 nan 0.000 0.478 41 P HA -0.114 nan 4.420 nan 0.000 0.230 41 P C 0.444 177.792 177.300 0.081 0.000 1.158 41 P CA 1.372 64.513 63.100 0.068 0.000 0.769 41 P CB -0.174 31.545 31.700 0.032 0.000 0.807 42 N N 1.029 119.805 118.700 0.126 0.000 2.216 42 N HA -0.126 4.614 4.740 0.000 0.000 0.183 42 N C 1.886 177.429 175.510 0.055 0.000 1.017 42 N CA 0.876 53.973 53.050 0.078 0.000 0.861 42 N CB -0.958 37.570 38.487 0.069 0.000 0.986 42 N HN 0.106 nan 8.380 nan 0.000 0.428 43 M N -0.458 119.185 119.600 0.071 0.000 2.561 43 M HA 0.276 4.756 4.480 0.000 0.000 0.238 43 M C 0.214 176.540 176.300 0.044 0.000 1.131 43 M CA -0.383 54.947 55.300 0.051 0.000 1.046 43 M CB -0.329 32.304 32.600 0.055 0.000 1.532 43 M HN 0.034 nan 8.290 nan 0.000 0.497 44 I N 3.788 124.382 120.570 0.039 0.000 3.114 44 I HA 0.004 4.174 4.170 0.000 0.000 0.320 44 I C 1.284 177.407 176.117 0.011 0.000 1.230 44 I CA 1.492 62.802 61.300 0.017 0.000 1.440 44 I CB -0.076 37.929 38.000 0.009 0.000 1.334 44 I HN 0.750 nan 8.210 nan 0.000 0.532 45 G N 6.220 115.026 108.800 0.009 0.000 2.323 45 G HA2 -0.207 3.753 3.960 0.000 0.000 0.292 45 G HA3 -0.207 3.753 3.960 0.000 0.000 0.292 45 G C 0.047 174.963 174.900 0.026 0.000 1.040 45 G CA 0.227 45.330 45.100 0.006 0.000 0.942 45 G HN 0.553 nan 8.290 nan 0.000 0.506 46 L N -0.353 120.921 121.223 0.084 0.000 2.365 46 L HA 0.655 4.995 4.340 0.000 0.000 0.267 46 L C 0.866 177.895 176.870 0.265 0.000 1.033 46 L CA -0.067 54.837 54.840 0.106 0.000 0.802 46 L CB 1.452 43.553 42.059 0.070 0.000 1.267 46 L HN 0.118 nan 8.230 nan 0.000 0.457 47 T N 3.438 118.131 114.554 0.231 0.000 2.891 47 T HA 0.538 4.888 4.350 0.000 0.000 0.315 47 T C 0.392 175.174 174.700 0.136 0.000 1.054 47 T CA -0.120 62.194 62.100 0.356 0.000 0.958 47 T CB -0.083 68.938 68.868 0.256 0.000 1.008 47 T HN 0.268 nan 8.240 nan 0.000 0.521 48 I N 1.051 121.633 120.570 0.020 0.000 3.449 48 I HA 0.894 5.064 4.170 0.000 0.000 0.294 48 I C -0.004 176.037 176.117 -0.127 0.000 1.163 48 I CA -1.712 59.557 61.300 -0.053 0.000 1.010 48 I CB 1.642 39.610 38.000 -0.053 0.000 1.307 48 I HN 0.517 nan 8.210 nan 0.000 0.518 49 A N 1.405 124.177 122.820 -0.080 0.000 2.465 49 A HA 0.706 5.026 4.320 0.000 0.000 0.292 49 A C -1.398 176.146 177.584 -0.066 0.000 1.041 49 A CA -0.409 51.603 52.037 -0.042 0.000 0.718 49 A CB 1.435 20.465 19.000 0.050 0.000 1.266 49 A HN 0.332 nan 8.150 nan 0.000 0.403 50 V N 3.699 123.476 119.914 -0.228 0.000 2.540 50 V HA 0.392 4.512 4.120 0.000 0.000 0.302 50 V C 0.280 175.991 176.094 -0.638 0.000 1.035 50 V CA -0.707 61.361 62.300 -0.387 0.000 0.873 50 V CB 1.624 33.351 31.823 -0.161 0.000 0.992 50 V HN 0.997 nan 8.190 nan 0.000 0.428 51 H N 5.097 123.580 119.070 -0.977 0.000 2.581 51 H HA 0.301 4.857 4.556 0.000 0.000 0.369 51 H C 0.162 175.353 175.328 -0.228 0.000 1.351 51 H CA 0.636 56.277 56.048 -0.679 0.000 1.434 51 H CB 1.366 30.846 29.762 -0.470 0.000 1.558 51 H HN 0.848 nan 8.280 nan 0.000 0.608 52 N N 0.502 119.216 118.700 0.023 0.000 2.471 52 N HA 0.052 4.792 4.740 0.000 0.000 0.253 52 N C 0.808 176.404 175.510 0.143 0.000 1.451 52 N CA 0.498 53.602 53.050 0.089 0.000 1.068 52 N CB -0.084 38.386 38.487 -0.028 0.000 1.396 52 N HN 0.849 nan 8.380 nan 0.000 0.524 53 G N 1.707 110.750 108.800 0.404 0.000 2.579 53 G HA2 -0.413 3.547 3.960 0.000 0.000 0.222 53 G HA3 -0.413 3.547 3.960 0.000 0.000 0.222 53 G C 1.093 176.136 174.900 0.238 0.000 1.201 53 G CA 0.494 45.782 45.100 0.312 0.000 0.710 53 G HN 0.445 nan 8.290 nan 0.000 0.516 54 R N -0.671 119.835 120.500 0.011 0.000 2.040 54 R HA 0.355 4.695 4.340 0.000 0.000 0.219 54 R C 1.393 177.586 176.300 -0.178 0.000 1.216 54 R CA 1.332 57.408 56.100 -0.039 0.000 0.952 54 R CB -0.225 30.045 30.300 -0.049 0.000 0.833 54 R HN 0.460 nan 8.270 nan 0.000 0.456 55 Q N -1.145 118.442 119.800 -0.355 0.000 2.870 55 Q HA 0.298 4.638 4.340 0.000 0.000 0.366 55 Q C -0.899 174.855 176.000 -0.410 0.000 0.738 55 Q CA -0.588 55.000 55.803 -0.358 0.000 0.870 55 Q CB 0.445 29.122 28.738 -0.101 0.000 1.237 55 Q HN 0.204 nan 8.270 nan 0.000 0.497 56 H N -0.469 118.409 119.070 -0.320 0.000 2.508 56 H HA 0.653 5.209 4.556 0.000 0.000 0.344 56 H C -0.415 174.800 175.328 -0.188 0.000 1.192 56 H CA -0.486 55.406 56.048 -0.261 0.000 1.290 56 H CB 1.308 30.919 29.762 -0.251 0.000 1.571 56 H HN 0.287 nan 8.280 nan 0.000 0.555 57 V N -0.568 119.290 119.914 -0.094 0.000 2.789 57 V HA 0.481 4.601 4.120 0.000 0.000 0.311 57 V C -2.716 173.270 176.094 -0.180 0.000 1.073 57 V CA -2.522 59.709 62.300 -0.115 0.000 0.921 57 V CB 2.280 34.035 31.823 -0.113 0.000 1.009 57 V HN 0.676 nan 8.190 nan 0.000 0.426 58 P HA 0.157 nan 4.420 nan 0.000 0.264 58 P C -0.066 176.717 177.300 -0.861 0.000 1.537 58 P CA 0.242 63.054 63.100 -0.478 0.000 1.189 58 P CB 0.467 31.984 31.700 -0.305 0.000 1.687 59 V N 1.636 121.133 119.914 -0.696 0.000 2.465 59 V HA 0.553 4.673 4.120 0.000 0.000 0.279 59 V C -0.385 175.295 176.094 -0.690 0.000 1.045 59 V CA -0.641 61.303 62.300 -0.593 0.000 0.938 59 V CB 0.297 31.961 31.823 -0.264 0.000 0.986 59 V HN 0.066 nan 8.190 nan 0.000 0.467 60 F N 2.771 122.652 119.950 -0.114 0.000 2.518 60 F HA 0.648 5.175 4.527 0.000 0.000 0.323 60 F C 0.240 175.942 175.800 -0.162 0.000 1.129 60 F CA -1.170 56.765 58.000 -0.109 0.000 0.920 60 F CB 1.700 40.647 39.000 -0.088 0.000 1.160 60 F HN 0.388 nan 8.300 nan 0.000 0.440 61 V N 2.365 122.305 119.914 0.043 0.000 2.999 61 V HA 0.348 4.468 4.120 0.000 0.000 0.307 61 V C 0.328 176.390 176.094 -0.052 0.000 1.084 61 V CA 0.230 62.500 62.300 -0.050 0.000 1.155 61 V CB 0.936 32.755 31.823 -0.007 0.000 0.975 61 V HN 0.919 nan 8.190 nan 0.000 0.490 62 T N 1.283 115.774 114.554 -0.105 0.000 2.865 62 T HA 0.217 4.567 4.350 0.000 0.000 0.294 62 T C 0.616 175.270 174.700 -0.078 0.000 1.119 62 T CA -0.335 61.714 62.100 -0.085 0.000 1.007 62 T CB 1.839 70.644 68.868 -0.106 0.000 1.225 62 T HN 0.840 nan 8.240 nan 0.000 0.515 63 D N 1.018 121.384 120.400 -0.056 0.000 2.469 63 D HA -0.215 4.425 4.640 0.000 0.000 0.216 63 D C 1.566 177.828 176.300 -0.063 0.000 1.104 63 D CA 2.472 56.444 54.000 -0.047 0.000 0.950 63 D CB 0.062 40.842 40.800 -0.033 0.000 1.283 63 D HN 0.650 nan 8.370 nan 0.000 0.502 64 E N 0.731 120.893 120.200 -0.063 0.000 2.209 64 E HA -0.149 4.201 4.350 0.000 0.000 0.196 64 E C 1.602 178.098 176.600 -0.173 0.000 0.993 64 E CA 0.347 56.699 56.400 -0.080 0.000 0.819 64 E CB -0.965 28.710 29.700 -0.041 0.000 0.745 64 E HN 0.421 nan 8.360 nan 0.000 0.477 65 M N 1.964 121.453 119.600 -0.185 0.000 3.445 65 M HA 0.074 4.554 4.480 0.000 0.000 0.224 65 M C -0.262 175.926 176.300 -0.187 0.000 1.551 65 M CA 0.076 55.215 55.300 -0.268 0.000 1.671 65 M CB -0.162 32.245 32.600 -0.322 0.000 1.159 65 M HN 0.128 nan 8.290 nan 0.000 0.547 66 V N -0.336 119.467 119.914 -0.184 0.000 3.629 66 V HA 0.354 4.474 4.120 0.000 0.000 0.194 66 V C 1.748 177.827 176.094 -0.026 0.000 1.343 66 V CA 0.730 62.983 62.300 -0.078 0.000 1.292 66 V CB -1.128 30.641 31.823 -0.091 0.000 1.287 66 V HN 0.493 nan 8.190 nan 0.000 0.554 67 G N 0.343 109.140 108.800 -0.006 0.000 2.615 67 G HA2 -0.047 3.913 3.960 0.000 0.000 0.213 67 G HA3 -0.047 3.913 3.960 0.000 0.000 0.213 67 G C 0.564 175.633 174.900 0.281 0.000 1.135 67 G CA 0.704 45.857 45.100 0.089 0.000 0.772 67 G HN 0.757 nan 8.290 nan 0.000 0.542 68 H N -0.756 118.367 119.070 0.088 0.000 2.530 68 H HA 0.422 4.978 4.556 0.000 0.000 0.342 68 H C -0.177 175.237 175.328 0.143 0.000 1.312 68 H CA -1.050 55.065 56.048 0.112 0.000 1.376 68 H CB 1.088 30.969 29.762 0.199 0.000 1.692 68 H HN -0.115 nan 8.280 nan 0.000 0.622 69 K N 1.303 121.847 120.400 0.240 0.000 2.138 69 K HA 0.092 4.412 4.320 0.000 0.000 0.263 69 K C 0.575 177.328 176.600 0.256 0.000 0.965 69 K CA -0.587 55.815 56.287 0.192 0.000 0.868 69 K CB 2.172 34.736 32.500 0.106 0.000 1.083 69 K HN 0.317 nan 8.250 nan 0.000 0.443 70 L N 2.337 123.700 121.223 0.233 0.000 2.349 70 L HA -0.129 4.211 4.340 0.000 0.000 0.220 70 L C 1.808 178.803 176.870 0.208 0.000 1.130 70 L CA 1.751 56.735 54.840 0.241 0.000 0.791 70 L CB -0.483 41.649 42.059 0.122 0.000 0.918 70 L HN 0.955 nan 8.230 nan 0.000 0.444 71 G N -0.854 108.024 108.800 0.130 0.000 2.426 71 G HA2 -0.181 3.779 3.960 0.000 0.000 0.214 71 G HA3 -0.181 3.779 3.960 0.000 0.000 0.214 71 G C 1.152 176.058 174.900 0.009 0.000 1.156 71 G CA 0.415 45.555 45.100 0.066 0.000 0.802 71 G HN 0.635 nan 8.290 nan 0.000 0.534 72 E N -0.340 119.805 120.200 -0.092 0.000 2.482 72 E HA 0.113 4.463 4.350 0.000 0.000 0.200 72 E C 0.560 176.871 176.600 -0.482 0.000 1.147 72 E CA 0.161 56.389 56.400 -0.288 0.000 0.912 72 E CB -0.373 29.087 29.700 -0.401 0.000 0.938 72 E HN 0.530 nan 8.360 nan 0.000 0.519 73 F N 0.252 120.217 119.950 0.024 0.000 2.798 73 F HA 0.376 4.903 4.527 0.000 0.000 0.328 73 F C 0.631 176.423 175.800 -0.014 0.000 1.098 73 F CA -0.497 57.512 58.000 0.015 0.000 1.172 73 F CB 1.261 40.269 39.000 0.014 0.000 1.072 73 F HN 0.066 nan 8.300 nan 0.000 0.555 74 A N 2.598 125.483 122.820 0.109 0.000 2.508 74 A HA 0.511 4.831 4.320 0.000 0.000 0.336 74 A C -2.442 175.153 177.584 0.018 0.000 1.360 74 A CA -1.479 50.583 52.037 0.043 0.000 0.841 74 A CB -0.366 18.636 19.000 0.003 0.000 1.136 74 A HN -0.093 nan 8.150 nan 0.000 0.489 75 P HA 0.126 nan 4.420 nan 0.000 0.266 75 P C 0.370 177.678 177.300 0.013 0.000 1.195 75 P CA 0.323 63.432 63.100 0.015 0.000 0.768 75 P CB 1.242 32.958 31.700 0.026 0.000 0.838 76 T N 1.659 116.223 114.554 0.016 0.000 3.115 76 T HA 0.046 4.396 4.350 0.000 0.000 0.235 76 T C 0.689 175.406 174.700 0.029 0.000 0.999 76 T CA 0.083 62.197 62.100 0.023 0.000 1.276 76 T CB -0.280 68.605 68.868 0.028 0.000 0.967 76 T HN 0.533 nan 8.240 nan 0.000 0.420 77 R N 2.466 122.984 120.500 0.029 0.000 2.585 77 R HA 0.253 4.593 4.340 0.000 0.000 0.275 77 R C -0.800 175.538 176.300 0.064 0.000 1.018 77 R CA 0.215 56.339 56.100 0.039 0.000 1.072 77 R CB -0.433 29.881 30.300 0.025 0.000 0.953 77 R HN 0.046 nan 8.270 nan 0.000 0.419 78 T N 3.477 118.075 114.554 0.072 0.000 2.780 78 T HA 0.117 4.467 4.350 0.000 0.000 0.294 78 T C -1.205 173.590 174.700 0.159 0.000 0.949 78 T CA -0.087 62.066 62.100 0.088 0.000 1.074 78 T CB 0.258 69.159 68.868 0.054 0.000 0.910 78 T HN 0.529 nan 8.240 nan 0.000 0.501 79 Y N 5.725 126.027 120.300 0.003 0.000 2.402 79 Y HA 0.421 4.971 4.550 0.000 0.000 0.325 79 Y C 0.379 176.281 175.900 0.003 0.000 1.009 79 Y CA -1.313 56.789 58.100 0.003 0.000 1.278 79 Y CB 0.136 38.598 38.460 0.002 0.000 1.105 79 Y HN 0.737 nan 8.280 nan 0.000 0.476 80 R N 0.000 120.341 120.500 -0.264 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 55.907 56.100 -0.322 0.000 0.921 80 R CB 0.000 29.938 30.300 -0.604 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535