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 1no1_1_C DATA FIRST_RESID 2 DATA SEQUENCE IEKDVVQILK AVSEFYPGRF QPDDLKGTVK AWHRVLAEYE LEEIXNNLTD DATA SEQUENCE YAKVNKFPPT VSDLLK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.185 176.117 0.113 0.000 1.063 2 I CA 0.000 61.391 61.300 0.152 0.000 1.566 2 I CB 0.000 38.042 38.000 0.070 0.000 1.214 3 E N 0.977 121.132 120.200 -0.075 0.000 2.110 3 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 3 E C 1.625 178.214 176.600 -0.018 0.000 0.988 3 E CA 1.927 58.243 56.400 -0.140 0.000 0.804 3 E CB 0.029 29.558 29.700 -0.285 0.000 0.745 3 E HN 0.557 nan 8.360 nan 0.000 0.458 4 K N 0.784 121.179 120.400 -0.009 0.000 2.283 4 K HA -0.162 4.158 4.320 -0.000 0.000 0.202 4 K C 0.918 177.539 176.600 0.036 0.000 1.048 4 K CA 1.416 57.708 56.287 0.009 0.000 0.948 4 K CB 0.233 32.736 32.500 0.005 0.000 0.742 4 K HN -0.037 nan 8.250 nan 0.000 0.458 5 D N 0.075 120.511 120.400 0.061 0.000 2.305 5 D HA -0.044 4.596 4.640 -0.000 0.000 0.206 5 D C 1.786 178.145 176.300 0.100 0.000 0.974 5 D CA 0.480 54.526 54.000 0.077 0.000 0.871 5 D CB 0.338 41.190 40.800 0.087 0.000 0.947 5 D HN 0.016 nan 8.370 nan 0.000 0.516 6 V N 0.536 120.523 119.914 0.122 0.000 2.379 6 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 6 V C 2.603 178.752 176.094 0.092 0.000 1.044 6 V CA 0.847 63.236 62.300 0.149 0.000 1.036 6 V CB -0.370 31.574 31.823 0.202 0.000 0.664 6 V HN 0.050 nan 8.190 nan 0.000 0.453 7 V N -0.287 119.659 119.914 0.053 0.000 2.380 7 V HA -0.370 3.750 4.120 -0.000 0.000 0.251 7 V C 2.490 178.605 176.094 0.035 0.000 1.063 7 V CA 2.175 64.490 62.300 0.025 0.000 1.055 7 V CB -0.719 31.110 31.823 0.011 0.000 0.657 7 V HN 0.591 nan 8.190 nan 0.000 0.455 8 Q N -1.064 118.764 119.800 0.047 0.000 2.079 8 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 8 Q C 2.351 178.389 176.000 0.062 0.000 0.974 8 Q CA 1.383 57.215 55.803 0.048 0.000 0.840 8 Q CB -0.111 28.656 28.738 0.048 0.000 0.898 8 Q HN 0.492 nan 8.270 nan 0.000 0.430 9 I N 0.763 121.384 120.570 0.086 0.000 2.179 9 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 9 I C 2.265 178.431 176.117 0.082 0.000 1.088 9 I CA 1.359 62.724 61.300 0.107 0.000 1.357 9 I CB -1.015 37.079 38.000 0.157 0.000 1.051 9 I HN 0.274 nan 8.210 nan 0.000 0.409 10 L N 0.853 122.107 121.223 0.052 0.000 2.083 10 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 10 L C 3.001 179.901 176.870 0.051 0.000 1.083 10 L CA 1.810 56.651 54.840 0.002 0.000 0.752 10 L CB -0.951 41.076 42.059 -0.053 0.000 0.899 10 L HN 0.263 nan 8.230 nan 0.000 0.433 11 K N 0.348 120.777 120.400 0.048 0.000 2.057 11 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 11 K C 2.233 178.858 176.600 0.041 0.000 1.050 11 K CA 1.369 57.684 56.287 0.047 0.000 0.935 11 K CB -1.225 31.291 32.500 0.026 0.000 0.715 11 K HN 0.403 nan 8.250 nan 0.000 0.439 12 A N 0.744 123.590 122.820 0.044 0.000 1.908 12 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 12 A C 2.588 180.254 177.584 0.138 0.000 1.181 12 A CA 1.875 53.946 52.037 0.056 0.000 0.627 12 A CB -0.611 18.452 19.000 0.106 0.000 0.818 12 A HN 0.321 nan 8.150 nan 0.000 0.445 13 V N 0.850 120.825 119.914 0.101 0.000 2.343 13 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 13 V C 2.935 179.089 176.094 0.100 0.000 1.051 13 V CA 2.394 64.725 62.300 0.051 0.000 1.036 13 V CB -0.875 30.694 31.823 -0.424 0.000 0.654 13 V HN 0.824 nan 8.190 nan 0.000 0.451 14 S N -0.673 115.083 115.700 0.093 0.000 2.489 14 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 14 S C 1.677 176.356 174.600 0.132 0.000 0.995 14 S CA 1.144 59.475 58.200 0.219 0.000 0.934 14 S CB -0.313 63.080 63.200 0.322 0.000 0.771 14 S HN 0.704 nan 8.310 nan 0.000 0.522 15 E N 0.170 120.394 120.200 0.040 0.000 2.152 15 E HA 0.057 4.407 4.350 -0.000 0.000 0.192 15 E C 1.311 177.825 176.600 -0.144 0.000 0.983 15 E CA 0.999 57.349 56.400 -0.083 0.000 0.818 15 E CB -0.218 29.367 29.700 -0.192 0.000 0.758 15 E HN 0.660 nan 8.360 nan 0.000 0.467 16 F N -0.702 119.208 119.950 -0.066 0.000 2.293 16 F HA -0.082 4.445 4.527 -0.000 0.000 0.297 16 F C 0.568 176.082 175.800 -0.477 0.000 1.089 16 F CA 0.624 58.462 58.000 -0.271 0.000 1.377 16 F CB 0.381 39.187 39.000 -0.323 0.000 1.051 16 F HN -0.028 nan 8.300 nan 0.000 0.511 17 Y N 0.022 120.444 120.300 0.204 0.000 2.638 17 Y HA 0.337 4.887 4.550 -0.000 0.000 0.367 17 Y C -2.490 173.498 175.900 0.147 0.000 1.001 17 Y CA -3.336 54.862 58.100 0.162 0.000 1.133 17 Y CB -0.628 37.933 38.460 0.168 0.000 1.199 17 Y HN -0.224 nan 8.280 nan 0.000 0.642 18 P HA 0.081 nan 4.420 nan 0.000 0.264 18 P C 1.096 178.490 177.300 0.156 0.000 1.193 18 P CA 1.478 64.661 63.100 0.138 0.000 0.763 18 P CB 0.890 32.633 31.700 0.073 0.000 0.810 19 G N 3.482 112.368 108.800 0.144 0.000 2.234 19 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 19 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 19 G C 0.949 175.942 174.900 0.154 0.000 0.987 19 G CA 0.088 45.263 45.100 0.125 0.000 0.625 19 G HN 0.562 nan 8.290 nan 0.000 0.532 20 R N -1.242 119.395 120.500 0.228 0.000 2.437 20 R HA 0.460 4.800 4.340 -0.000 0.000 0.257 20 R C -0.301 176.172 176.300 0.288 0.000 0.927 20 R CA -0.037 56.208 56.100 0.242 0.000 1.078 20 R CB 0.669 31.142 30.300 0.289 0.000 1.161 20 R HN 0.336 nan 8.270 nan 0.000 0.529 21 F N 1.376 121.383 119.950 0.095 0.000 2.828 21 F HA 0.356 4.883 4.527 -0.000 0.000 0.355 21 F C -1.161 174.653 175.800 0.024 0.000 1.200 21 F CA -0.212 57.819 58.000 0.053 0.000 1.062 21 F CB 1.497 40.542 39.000 0.074 0.000 1.351 21 F HN -0.130 nan 8.300 nan 0.000 0.504 22 Q N 5.195 124.772 119.800 -0.373 0.000 2.961 22 Q HA 0.506 4.846 4.340 -0.000 0.000 0.223 22 Q C -2.977 172.803 176.000 -0.367 0.000 0.859 22 Q CA -1.580 54.042 55.803 -0.303 0.000 0.771 22 Q CB 0.128 28.802 28.738 -0.108 0.000 1.389 22 Q HN 0.468 nan 8.270 nan 0.000 0.460 23 P HA 0.331 nan 4.420 nan 0.000 0.265 23 P C 0.906 178.079 177.300 -0.211 0.000 1.193 23 P CA 0.789 63.666 63.100 -0.372 0.000 0.765 23 P CB 0.820 32.282 31.700 -0.397 0.000 0.823 24 D N 1.130 121.439 120.400 -0.152 0.000 2.348 24 D HA -0.093 4.547 4.640 -0.000 0.000 0.216 24 D C 0.421 176.669 176.300 -0.086 0.000 0.970 24 D CA 0.791 54.731 54.000 -0.100 0.000 0.889 24 D CB -0.042 40.714 40.800 -0.074 0.000 0.912 24 D HN 0.467 nan 8.370 nan 0.000 0.524 25 D N -0.673 119.668 120.400 -0.099 0.000 2.381 25 D HA 0.153 4.793 4.640 -0.000 0.000 0.245 25 D C 0.996 177.239 176.300 -0.096 0.000 1.297 25 D CA -0.494 53.460 54.000 -0.078 0.000 0.931 25 D CB 0.373 41.140 40.800 -0.055 0.000 1.334 25 D HN 0.160 nan 8.370 nan 0.000 0.535 26 L N 2.390 123.553 121.223 -0.100 0.000 2.042 26 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 26 L C 2.618 179.435 176.870 -0.088 0.000 1.076 26 L CA 2.110 56.882 54.840 -0.113 0.000 0.749 26 L CB -0.150 41.854 42.059 -0.091 0.000 0.893 26 L HN 0.420 nan 8.230 nan 0.000 0.432 27 K N -0.181 120.183 120.400 -0.060 0.000 2.063 27 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 27 K C 1.961 178.541 176.600 -0.032 0.000 1.048 27 K CA 1.533 57.795 56.287 -0.042 0.000 0.928 27 K CB -1.850 30.632 32.500 -0.031 0.000 0.713 27 K HN 0.594 nan 8.250 nan 0.000 0.442 28 G N 0.022 108.803 108.800 -0.033 0.000 2.408 28 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 28 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 28 G C 1.985 176.880 174.900 -0.010 0.000 1.150 28 G CA 1.537 46.629 45.100 -0.013 0.000 0.776 28 G HN 0.482 nan 8.290 nan 0.000 0.542 29 T N 0.700 115.214 114.554 -0.066 0.000 2.777 29 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 29 T C 2.567 177.205 174.700 -0.103 0.000 1.040 29 T CA 1.091 63.118 62.100 -0.122 0.000 1.141 29 T CB -0.196 68.502 68.868 -0.282 0.000 0.868 29 T HN 0.047 nan 8.240 nan 0.000 0.444 30 V N 1.725 121.590 119.914 -0.082 0.000 2.287 30 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 30 V C 3.027 179.179 176.094 0.097 0.000 1.053 30 V CA 2.403 64.700 62.300 -0.006 0.000 1.027 30 V CB -1.025 30.786 31.823 -0.020 0.000 0.646 30 V HN 0.626 nan 8.190 nan 0.000 0.447 31 K N -0.204 120.239 120.400 0.072 0.000 2.097 31 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 31 K C 2.184 178.894 176.600 0.184 0.000 1.049 31 K CA 1.835 58.187 56.287 0.108 0.000 0.933 31 K CB -1.088 31.449 32.500 0.061 0.000 0.717 31 K HN 0.615 nan 8.250 nan 0.000 0.442 32 A N -0.292 122.641 122.820 0.188 0.000 1.872 32 A HA 0.029 4.349 4.320 -0.000 0.000 0.214 32 A C 2.221 180.004 177.584 0.332 0.000 1.187 32 A CA 1.382 53.557 52.037 0.231 0.000 0.614 32 A CB -0.664 18.474 19.000 0.230 0.000 0.826 32 A HN 0.734 nan 8.150 nan 0.000 0.442 33 W N -0.131 121.214 121.300 0.075 0.000 2.392 33 W HA -0.110 4.549 4.660 -0.000 0.000 0.279 33 W C 2.212 178.788 176.519 0.094 0.000 1.225 33 W CA 1.030 58.416 57.345 0.068 0.000 1.233 33 W CB -0.855 28.647 29.460 0.071 0.000 1.122 33 W HN 0.659 nan 8.180 nan 0.000 0.561 34 H N 0.546 119.764 119.070 0.246 0.000 2.491 34 H HA -0.042 4.514 4.556 -0.000 0.000 0.290 34 H C 1.794 177.192 175.328 0.117 0.000 1.050 34 H CA 1.252 57.395 56.048 0.157 0.000 1.309 34 H CB 0.209 30.041 29.762 0.118 0.000 1.392 34 H HN 0.153 nan 8.280 nan 0.000 0.554 35 R N -0.213 120.326 120.500 0.066 0.000 2.148 35 R HA -0.051 4.289 4.340 -0.000 0.000 0.227 35 R C 2.284 178.555 176.300 -0.049 0.000 1.103 35 R CA 1.038 57.127 56.100 -0.018 0.000 0.983 35 R CB 0.313 30.641 30.300 0.047 0.000 0.874 35 R HN 0.161 nan 8.270 nan 0.000 0.451 36 V N 0.548 120.449 119.914 -0.022 0.000 2.436 36 V HA -0.059 4.061 4.120 -0.000 0.000 0.240 36 V C 1.959 178.089 176.094 0.061 0.000 1.040 36 V CA 0.938 63.234 62.300 -0.008 0.000 1.052 36 V CB -0.145 31.625 31.823 -0.087 0.000 0.707 36 V HN 0.210 nan 8.190 nan 0.000 0.469 37 L N 0.755 122.006 121.223 0.047 0.000 2.456 37 L HA -0.043 4.297 4.340 -0.000 0.000 0.224 37 L C 2.569 179.507 176.870 0.114 0.000 1.148 37 L CA 0.881 55.802 54.840 0.135 0.000 0.825 37 L CB -0.748 41.400 42.059 0.147 0.000 0.937 37 L HN 0.367 nan 8.230 nan 0.000 0.450 38 A N 0.278 123.038 122.820 -0.101 0.000 2.024 38 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 38 A C 2.017 179.569 177.584 -0.053 0.000 1.164 38 A CA 1.459 53.404 52.037 -0.154 0.000 0.643 38 A CB -0.287 18.511 19.000 -0.338 0.000 0.806 38 A HN 0.501 nan 8.150 nan 0.000 0.451 39 E N -2.095 118.076 120.200 -0.048 0.000 2.489 39 E HA 0.108 4.458 4.350 -0.000 0.000 0.193 39 E C -0.902 175.405 176.600 -0.487 0.000 1.057 39 E CA -0.107 56.141 56.400 -0.254 0.000 0.866 39 E CB 0.100 29.586 29.700 -0.357 0.000 0.916 39 E HN 0.751 nan 8.360 nan 0.000 0.500 40 Y N 0.481 120.770 120.300 -0.017 0.000 2.562 40 Y HA 0.242 4.792 4.550 0.000 0.000 0.343 40 Y C 0.464 176.372 175.900 0.013 0.000 1.025 40 Y CA -1.306 56.791 58.100 -0.004 0.000 1.082 40 Y CB 1.155 39.609 38.460 -0.009 0.000 1.264 40 Y HN -0.196 nan 8.280 nan 0.000 0.478 41 E N 1.894 122.190 120.200 0.159 0.000 2.301 41 E HA 0.091 4.441 4.350 -0.000 0.000 0.275 41 E C 0.658 177.327 176.600 0.114 0.000 1.030 41 E CA -0.383 56.081 56.400 0.107 0.000 0.852 41 E CB 1.722 31.464 29.700 0.070 0.000 1.060 41 E HN 0.696 nan 8.360 nan 0.000 0.401 42 L N 3.045 124.325 121.223 0.095 0.000 1.978 42 L HA -0.252 4.088 4.340 -0.000 0.000 0.218 42 L C 1.691 178.607 176.870 0.076 0.000 1.075 42 L CA 1.991 56.883 54.840 0.087 0.000 0.767 42 L CB -0.159 41.945 42.059 0.075 0.000 0.890 42 L HN 0.395 nan 8.230 nan 0.000 0.434 43 E N -0.254 119.985 120.200 0.065 0.000 2.153 43 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 43 E C 2.123 178.759 176.600 0.060 0.000 0.988 43 E CA 1.325 57.760 56.400 0.058 0.000 0.811 43 E CB -0.161 29.567 29.700 0.048 0.000 0.746 43 E HN 0.713 nan 8.360 nan 0.000 0.466 44 E N -0.179 120.061 120.200 0.067 0.000 2.072 44 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 44 E C 0.865 177.499 176.600 0.056 0.000 0.982 44 E CA 0.197 56.636 56.400 0.066 0.000 0.803 44 E CB 0.240 29.991 29.700 0.086 0.000 0.755 44 E HN 0.007 nan 8.360 nan 0.000 0.453 48 N N 1.610 120.329 118.700 0.031 0.000 2.244 48 N HA -0.023 4.717 4.740 -0.000 0.000 0.183 48 N C 1.635 177.160 175.510 0.025 0.000 1.016 48 N CA 0.699 53.761 53.050 0.019 0.000 0.866 48 N CB -0.106 38.375 38.487 -0.009 0.000 0.980 48 N HN 0.207 nan 8.380 nan 0.000 0.430 49 L N 1.074 122.309 121.223 0.020 0.000 2.046 49 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 49 L C 1.877 178.703 176.870 -0.073 0.000 1.077 49 L CA 1.714 56.556 54.840 0.003 0.000 0.747 49 L CB -1.158 40.939 42.059 0.063 0.000 0.896 49 L HN 0.064 nan 8.230 nan 0.000 0.432 50 T N -0.330 114.211 114.554 -0.022 0.000 2.708 50 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 50 T C 1.475 176.124 174.700 -0.085 0.000 1.037 50 T CA 1.621 63.682 62.100 -0.065 0.000 1.146 50 T CB -0.363 68.548 68.868 0.072 0.000 0.865 50 T HN 0.415 nan 8.240 nan 0.000 0.435 51 D N -0.067 120.323 120.400 -0.017 0.000 2.178 51 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 51 D C 1.672 177.957 176.300 -0.025 0.000 0.980 51 D CA 0.904 54.894 54.000 -0.017 0.000 0.842 51 D CB -0.333 40.471 40.800 0.006 0.000 0.948 51 D HN 0.489 nan 8.370 nan 0.000 0.472 52 Y N 1.433 121.660 120.300 -0.122 0.000 2.220 52 Y HA -0.073 4.477 4.550 0.000 0.000 0.291 52 Y C 2.290 178.108 175.900 -0.138 0.000 1.129 52 Y CA 1.570 59.605 58.100 -0.108 0.000 1.161 52 Y CB -0.073 38.334 38.460 -0.088 0.000 0.997 52 Y HN -0.061 nan 8.280 nan 0.000 0.522 53 A N 0.178 122.922 122.820 -0.127 0.000 2.067 53 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 53 A C 2.112 179.539 177.584 -0.262 0.000 1.158 53 A CA 1.370 53.220 52.037 -0.311 0.000 0.661 53 A CB -0.507 17.865 19.000 -1.048 0.000 0.801 53 A HN 0.503 nan 8.150 nan 0.000 0.452 54 K N -0.543 119.734 120.400 -0.205 0.000 2.147 54 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 54 K C 1.274 177.787 176.600 -0.144 0.000 1.049 54 K CA 1.692 57.896 56.287 -0.137 0.000 0.936 54 K CB -0.094 32.348 32.500 -0.096 0.000 0.722 54 K HN 0.576 nan 8.250 nan 0.000 0.446 55 V N -2.987 116.806 119.914 -0.202 0.000 3.330 55 V HA 0.277 4.397 4.120 -0.000 0.000 0.309 55 V C -0.424 175.520 176.094 -0.250 0.000 1.481 55 V CA -0.728 61.455 62.300 -0.195 0.000 1.068 55 V CB 0.138 31.863 31.823 -0.162 0.000 0.935 55 V HN 0.053 nan 8.190 nan 0.000 0.453 56 N N 2.165 120.672 118.700 -0.321 0.000 2.354 56 N HA 0.365 5.105 4.740 -0.000 0.000 0.287 56 N C 0.494 175.939 175.510 -0.109 0.000 1.016 56 N CA -0.228 52.634 53.050 -0.313 0.000 0.871 56 N CB 2.356 40.406 38.487 -0.729 0.000 1.299 56 N HN 0.532 nan 8.380 nan 0.000 0.482 57 K N 0.942 121.219 120.400 -0.205 0.000 2.365 57 K HA 0.130 4.450 4.320 -0.000 0.000 0.197 57 K C -0.031 176.371 176.600 -0.330 0.000 1.042 57 K CA 0.688 56.813 56.287 -0.269 0.000 0.987 57 K CB 0.126 32.335 32.500 -0.485 0.000 0.779 57 K HN 0.242 nan 8.250 nan 0.000 0.484 58 F N 2.203 122.193 119.950 0.067 0.000 2.458 58 F HA 0.376 4.903 4.527 0.000 0.000 0.330 58 F C -2.145 173.496 175.800 -0.264 0.000 1.082 58 F CA -3.297 54.679 58.000 -0.041 0.000 0.995 58 F CB 0.924 39.930 39.000 0.009 0.000 1.170 58 F HN -0.244 nan 8.300 nan 0.000 0.478 59 P HA 0.067 nan 4.420 nan 0.000 0.267 59 P C -2.482 174.710 177.300 -0.179 0.000 1.200 59 P CA -0.819 61.889 63.100 -0.653 0.000 0.772 59 P CB -0.164 31.349 31.700 -0.312 0.000 0.855 60 P HA 0.107 nan 4.420 nan 0.000 0.276 60 P C -0.360 176.861 177.300 -0.132 0.000 1.244 60 P CA -0.111 62.716 63.100 -0.456 0.000 0.801 60 P CB 0.491 31.569 31.700 -1.036 0.000 1.006 61 T N -2.442 112.017 114.554 -0.159 0.000 2.849 61 T HA 0.138 4.488 4.350 -0.000 0.000 0.276 61 T C 1.245 175.611 174.700 -0.557 0.000 0.971 61 T CA -0.645 61.354 62.100 -0.169 0.000 0.949 61 T CB 0.449 69.232 68.868 -0.141 0.000 1.093 61 T HN 0.132 nan 8.240 nan 0.000 0.545 62 V N 1.175 120.470 119.914 -1.031 0.000 2.490 62 V HA -0.135 3.985 4.120 -0.000 0.000 0.250 62 V C 2.716 178.444 176.094 -0.610 0.000 1.061 62 V CA 2.642 64.244 62.300 -1.163 0.000 1.064 62 V CB -1.072 29.908 31.823 -1.406 0.000 0.670 62 V HN 1.095 nan 8.190 nan 0.000 0.461 63 S N -1.341 114.097 115.700 -0.437 0.000 2.481 63 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 63 S C 1.558 176.013 174.600 -0.242 0.000 0.996 63 S CA 1.175 59.199 58.200 -0.292 0.000 0.942 63 S CB -0.428 62.654 63.200 -0.198 0.000 0.768 63 S HN 0.689 nan 8.310 nan 0.000 0.520 64 D N 1.452 121.694 120.400 -0.263 0.000 2.317 64 D HA 0.112 4.752 4.640 -0.000 0.000 0.211 64 D C 1.267 177.431 176.300 -0.227 0.000 0.966 64 D CA 0.610 54.490 54.000 -0.199 0.000 0.876 64 D CB 0.001 40.632 40.800 -0.282 0.000 0.927 64 D HN 0.458 nan 8.370 nan 0.000 0.519 65 L N 0.435 121.477 121.223 -0.302 0.000 2.653 65 L HA 0.183 4.523 4.340 -0.000 0.000 0.231 65 L C 1.709 178.429 176.870 -0.249 0.000 1.153 65 L CA 0.012 54.700 54.840 -0.252 0.000 0.933 65 L CB 0.253 42.160 42.059 -0.253 0.000 1.175 65 L HN -0.101 nan 8.230 nan 0.000 0.473 66 L N -0.176 120.884 121.223 -0.272 0.000 2.590 66 L HA 0.228 4.568 4.340 -0.000 0.000 0.227 66 L C 0.979 177.760 176.870 -0.148 0.000 1.099 66 L CA 0.171 54.804 54.840 -0.345 0.000 0.872 66 L CB -0.214 41.566 42.059 -0.465 0.000 1.088 66 L HN 0.183 nan 8.230 nan 0.000 0.479 67 K N 0.000 120.353 120.400 -0.079 0.000 2.780 67 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 67 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 67 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 67 K HN 0.000 nan 8.250 nan 0.000 0.543