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 1z7s_1_4 DATA FIRST_RESID 2 DATA SEQUENCE GAQVSTQKTG AHENQNVAAN GSTINYTTIN YYKDSASNSA TRQDLSQDPS DATA SEQUENCE KFTEPVKDLM LKTAPALN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.875 174.900 -0.041 0.000 0.946 2 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 3 A N 0.784 123.580 122.820 -0.039 0.000 2.371 3 A HA 0.672 4.992 4.320 -0.000 0.000 0.257 3 A C 0.290 177.843 177.584 -0.052 0.000 1.089 3 A CA 0.050 52.058 52.037 -0.048 0.000 0.794 3 A CB 0.248 19.228 19.000 -0.032 0.000 1.029 3 A HN 0.671 nan 8.150 nan 0.000 0.488 4 Q N 1.195 120.956 119.800 -0.064 0.000 2.309 4 Q HA 0.619 4.959 4.340 -0.000 0.000 0.270 4 Q C -1.432 174.494 176.000 -0.123 0.000 1.023 4 Q CA -0.785 54.971 55.803 -0.080 0.000 0.758 4 Q CB 1.502 30.196 28.738 -0.072 0.000 1.247 4 Q HN 0.327 nan 8.270 nan 0.000 0.455 5 V N 2.082 121.914 119.914 -0.136 0.000 2.686 5 V HA 0.612 4.732 4.120 -0.000 0.000 0.295 5 V C -0.068 175.852 176.094 -0.290 0.000 1.057 5 V CA -0.142 62.037 62.300 -0.202 0.000 1.012 5 V CB 1.458 33.203 31.823 -0.130 0.000 1.006 5 V HN 0.925 nan 8.190 nan 0.000 0.477 6 S N 1.851 117.249 115.700 -0.503 0.000 2.671 6 S HA 0.533 5.003 4.470 -0.000 0.000 0.277 6 S C -0.490 173.851 174.600 -0.432 0.000 1.165 6 S CA -0.556 57.342 58.200 -0.502 0.000 0.822 6 S CB 2.173 64.991 63.200 -0.638 0.000 1.150 6 S HN 0.747 nan 8.310 nan 0.000 0.479 7 T N 2.887 117.322 114.554 -0.198 0.000 2.884 7 T HA 0.334 4.684 4.350 -0.000 0.000 0.298 7 T C 0.182 174.958 174.700 0.127 0.000 0.998 7 T CA -0.216 61.861 62.100 -0.038 0.000 1.124 7 T CB 0.801 69.664 68.868 -0.008 0.000 0.931 7 T HN 0.527 nan 8.240 nan 0.000 0.531 8 Q N 1.218 121.127 119.800 0.182 0.000 2.272 8 Q HA 0.312 4.652 4.340 -0.000 0.000 0.192 8 Q C 0.140 176.211 176.000 0.119 0.000 1.059 8 Q CA -0.767 55.181 55.803 0.240 0.000 1.084 8 Q CB 0.540 29.377 28.738 0.164 0.000 1.139 8 Q HN 0.232 nan 8.270 nan 0.000 0.593 9 K N 1.880 122.323 120.400 0.071 0.000 2.264 9 K HA 0.091 4.411 4.320 -0.000 0.000 0.277 9 K C -0.770 175.842 176.600 0.020 0.000 1.067 9 K CA -0.049 56.260 56.287 0.037 0.000 0.900 9 K CB 0.709 33.219 32.500 0.017 0.000 1.124 9 K HN 0.684 nan 8.250 nan 0.000 0.469 10 T N 2.558 117.122 114.554 0.017 0.000 2.658 10 T HA -0.027 4.323 4.350 -0.000 0.000 0.252 10 T C 0.697 175.398 174.700 0.001 0.000 1.021 10 T CA 0.856 62.959 62.100 0.004 0.000 1.169 10 T CB -0.038 68.833 68.868 0.005 0.000 1.015 10 T HN 0.659 nan 8.240 nan 0.000 0.489 11 G N 3.310 112.105 108.800 -0.008 0.000 2.773 11 G HA2 0.639 4.599 3.960 -0.000 0.000 0.186 11 G HA3 0.639 4.599 3.960 -0.000 0.000 0.186 11 G C 1.124 176.028 174.900 0.006 0.000 1.411 11 G CA -0.016 45.082 45.100 -0.003 0.000 1.054 11 G HN 1.002 nan 8.290 nan 0.000 0.579 12 A N -0.300 122.532 122.820 0.019 0.000 1.836 12 A HA -0.027 4.293 4.320 -0.000 0.000 0.212 12 A C 1.618 179.253 177.584 0.084 0.000 1.243 12 A CA 1.897 53.963 52.037 0.048 0.000 0.620 12 A CB -1.269 17.767 19.000 0.060 0.000 0.889 12 A HN 0.861 nan 8.150 nan 0.000 0.463 13 H N 1.095 120.169 119.070 0.007 0.000 2.855 13 H HA 0.456 5.012 4.556 -0.000 0.000 0.238 13 H C -0.487 174.847 175.328 0.009 0.000 1.847 13 H CA -0.359 55.694 56.048 0.007 0.000 1.368 13 H CB -0.618 29.148 29.762 0.007 0.000 1.758 13 H HN 0.301 nan 8.280 nan 0.000 0.546 14 E N 1.448 121.609 120.200 -0.065 0.000 2.370 14 E HA 0.249 4.599 4.350 -0.000 0.000 0.259 14 E C -0.011 176.554 176.600 -0.058 0.000 0.947 14 E CA -1.283 55.038 56.400 -0.132 0.000 0.809 14 E CB 0.767 30.426 29.700 -0.070 0.000 1.300 14 E HN 0.543 nan 8.360 nan 0.000 0.419 15 N N 1.999 120.665 118.700 -0.058 0.000 2.237 15 N HA -0.083 4.657 4.740 -0.000 0.000 0.245 15 N C -0.070 175.440 175.510 -0.000 0.000 1.239 15 N CA 0.247 53.284 53.050 -0.022 0.000 0.842 15 N CB 0.224 38.700 38.487 -0.018 0.000 1.089 15 N HN 0.209 nan 8.380 nan 0.000 0.454 16 Q N 1.672 121.479 119.800 0.011 0.000 2.333 16 Q HA -0.053 4.287 4.340 -0.000 0.000 0.299 16 Q C 0.796 176.802 176.000 0.010 0.000 1.067 16 Q CA 0.030 55.843 55.803 0.016 0.000 0.943 16 Q CB -0.166 28.581 28.738 0.015 0.000 1.233 16 Q HN 0.470 nan 8.270 nan 0.000 0.401 17 N N 0.994 119.701 118.700 0.011 0.000 2.299 17 N HA -0.266 4.474 4.740 -0.000 0.000 0.201 17 N C 1.290 176.804 175.510 0.007 0.000 0.973 17 N CA 1.327 54.383 53.050 0.009 0.000 0.927 17 N CB -0.722 37.771 38.487 0.010 0.000 1.013 17 N HN 0.462 nan 8.380 nan 0.000 0.490 18 V N 0.324 120.242 119.914 0.006 0.000 2.876 18 V HA -0.205 3.915 4.120 -0.000 0.000 0.265 18 V C 1.266 177.361 176.094 0.002 0.000 1.135 18 V CA 1.386 63.688 62.300 0.004 0.000 1.152 18 V CB -1.471 30.354 31.823 0.004 0.000 0.727 18 V HN 0.601 nan 8.190 nan 0.000 0.511 19 A N -0.825 121.996 122.820 0.002 0.000 2.723 19 A HA -0.181 4.139 4.320 -0.000 0.000 0.305 19 A C 0.956 178.538 177.584 -0.002 0.000 1.513 19 A CA 1.287 53.324 52.037 0.001 0.000 0.925 19 A CB -1.884 17.119 19.000 0.006 0.000 0.956 19 A HN 2.046 nan 8.150 nan 0.000 0.508 20 A N -0.355 122.463 122.820 -0.003 0.000 3.214 20 A HA 0.598 4.918 4.320 -0.000 0.000 0.304 20 A C -0.153 177.428 177.584 -0.005 0.000 0.969 20 A CA -0.030 52.004 52.037 -0.005 0.000 0.986 20 A CB -0.006 18.992 19.000 -0.004 0.000 1.073 20 A HN 0.580 nan 8.150 nan 0.000 0.487 21 N N 0.330 119.025 118.700 -0.008 0.000 2.653 21 N HA 0.540 5.280 4.740 -0.000 0.000 0.261 21 N C -0.214 175.288 175.510 -0.013 0.000 1.216 21 N CA 0.614 53.658 53.050 -0.008 0.000 0.784 21 N CB 1.604 40.087 38.487 -0.007 0.000 1.327 21 N HN 1.013 nan 8.380 nan 0.000 0.539 22 G N 0.099 108.893 108.800 -0.010 0.000 2.663 22 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.686 22 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.686 22 G C 0.415 175.308 174.900 -0.012 0.000 1.246 22 G CA -0.223 44.870 45.100 -0.011 0.000 0.795 22 G HN 0.637 nan 8.290 nan 0.000 0.627 23 S N -1.503 114.191 115.700 -0.011 0.000 2.575 23 S HA 0.130 4.600 4.470 -0.000 0.000 0.215 23 S C 2.015 176.611 174.600 -0.007 0.000 0.966 23 S CA 1.340 59.533 58.200 -0.012 0.000 0.911 23 S CB 0.034 63.228 63.200 -0.011 0.000 0.780 23 S HN 2.009 nan 8.310 nan 0.000 0.514 24 T N 0.231 114.781 114.554 -0.008 0.000 3.227 24 T HA 0.226 4.576 4.350 -0.000 0.000 0.257 24 T C 0.825 175.524 174.700 -0.001 0.000 1.162 24 T CA 0.079 62.175 62.100 -0.006 0.000 1.051 24 T CB -0.585 68.273 68.868 -0.017 0.000 0.953 24 T HN 0.407 nan 8.240 nan 0.000 0.535 25 I N 1.154 121.726 120.570 0.003 0.000 3.569 25 I HA 0.390 4.560 4.170 -0.000 0.000 0.334 25 I C -0.417 175.722 176.117 0.037 0.000 1.570 25 I CA -0.846 60.465 61.300 0.019 0.000 1.082 25 I CB -0.898 37.105 38.000 0.007 0.000 1.323 25 I HN 0.129 nan 8.210 nan 0.000 0.489 26 N N 2.341 121.058 118.700 0.030 0.000 2.342 26 N HA 0.417 5.157 4.740 -0.000 0.000 0.293 26 N C -0.847 174.704 175.510 0.068 0.000 1.026 26 N CA -0.304 52.746 53.050 -0.000 0.000 0.857 26 N CB 2.347 40.810 38.487 -0.040 0.000 1.256 26 N HN 0.167 nan 8.380 nan 0.000 0.484 27 Y N -1.344 118.951 120.300 -0.008 0.000 2.446 27 Y HA 0.655 5.205 4.550 -0.000 0.000 0.345 27 Y C -0.275 175.620 175.900 -0.009 0.000 0.984 27 Y CA -0.878 57.219 58.100 -0.006 0.000 1.058 27 Y CB 0.814 39.272 38.460 -0.004 0.000 1.220 27 Y HN 0.177 nan 8.280 nan 0.000 0.455 28 T N 2.720 117.369 114.554 0.158 0.000 2.907 28 T HA 0.615 4.965 4.350 -0.000 0.000 0.284 28 T C -0.740 174.042 174.700 0.138 0.000 1.004 28 T CA -0.546 61.590 62.100 0.060 0.000 1.063 28 T CB 1.269 70.160 68.868 0.040 0.000 0.992 28 T HN 0.760 nan 8.240 nan 0.000 0.483 29 T N 2.591 117.170 114.554 0.040 0.000 2.928 29 T HA 0.572 4.922 4.350 -0.000 0.000 0.296 29 T C -0.714 173.933 174.700 -0.087 0.000 1.000 29 T CA -0.509 61.605 62.100 0.023 0.000 0.989 29 T CB 0.616 69.526 68.868 0.071 0.000 1.005 29 T HN 0.454 nan 8.240 nan 0.000 0.442 30 I N 3.296 123.734 120.570 -0.219 0.000 2.503 30 I HA 0.286 4.456 4.170 -0.000 0.000 0.282 30 I C -0.006 175.735 176.117 -0.627 0.000 1.059 30 I CA -0.752 60.354 61.300 -0.323 0.000 1.081 30 I CB 1.487 39.327 38.000 -0.266 0.000 1.210 30 I HN 0.557 nan 8.210 nan 0.000 0.450 31 N N 4.701 123.185 118.700 -0.361 0.000 2.454 31 N HA 0.054 4.794 4.740 -0.000 0.000 0.260 31 N C -0.243 175.061 175.510 -0.344 0.000 1.218 31 N CA 0.175 53.041 53.050 -0.305 0.000 0.904 31 N CB 0.972 39.402 38.487 -0.095 0.000 1.065 31 N HN 0.503 nan 8.380 nan 0.000 0.462 32 Y N 0.553 120.819 120.300 -0.056 0.000 2.507 32 Y HA 0.168 4.718 4.550 -0.000 0.000 0.263 32 Y C -0.165 175.506 175.900 -0.382 0.000 1.093 32 Y CA -0.128 57.812 58.100 -0.266 0.000 1.285 32 Y CB 0.084 38.265 38.460 -0.464 0.000 1.115 32 Y HN 0.483 nan 8.280 nan 0.000 0.533 33 Y N 0.199 120.584 120.300 0.142 0.000 2.453 33 Y HA 0.334 4.883 4.550 -0.000 0.000 0.326 33 Y C 1.057 176.986 175.900 0.048 0.000 1.186 33 Y CA -1.480 56.673 58.100 0.088 0.000 1.200 33 Y CB 1.015 39.521 38.460 0.077 0.000 1.247 33 Y HN -0.268 nan 8.280 nan 0.000 0.482 34 K N -0.328 120.192 120.400 0.199 0.000 2.365 34 K HA 0.007 4.327 4.320 -0.000 0.000 0.199 34 K C -0.618 176.041 176.600 0.098 0.000 1.045 34 K CA 0.785 57.139 56.287 0.112 0.000 0.962 34 K CB 0.040 32.593 32.500 0.088 0.000 0.759 34 K HN 0.502 nan 8.250 nan 0.000 0.469 35 D N 0.152 120.624 120.400 0.120 0.000 2.303 35 D HA 0.134 4.774 4.640 -0.000 0.000 0.236 35 D C 0.156 176.494 176.300 0.064 0.000 1.068 35 D CA -0.101 53.941 54.000 0.070 0.000 0.830 35 D CB 1.895 42.721 40.800 0.043 0.000 1.109 35 D HN -0.110 nan 8.370 nan 0.000 0.496 36 S N 1.823 117.550 115.700 0.044 0.000 2.374 36 S HA -0.250 4.220 4.470 -0.000 0.000 0.227 36 S C 2.081 176.697 174.600 0.027 0.000 1.037 36 S CA 1.399 59.621 58.200 0.037 0.000 1.024 36 S CB -0.013 63.202 63.200 0.024 0.000 0.861 36 S HN 0.703 nan 8.310 nan 0.000 0.456 37 A N 1.373 124.200 122.820 0.012 0.000 1.997 37 A HA -0.172 4.148 4.320 -0.000 0.000 0.221 37 A C 2.209 179.781 177.584 -0.019 0.000 1.172 37 A CA 2.023 54.057 52.037 -0.005 0.000 0.645 37 A CB -0.843 18.148 19.000 -0.016 0.000 0.813 37 A HN 0.495 nan 8.150 nan 0.000 0.454 38 S N 0.462 116.147 115.700 -0.025 0.000 2.515 38 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 38 S C 0.703 175.319 174.600 0.027 0.000 0.987 38 S CA -0.030 58.129 58.200 -0.068 0.000 0.936 38 S CB -0.370 62.730 63.200 -0.167 0.000 0.766 38 S HN 0.643 nan 8.310 nan 0.000 0.528 39 N N 2.204 120.934 118.700 0.050 0.000 2.399 39 N HA 0.192 4.931 4.740 -0.000 0.000 0.250 39 N C 0.398 175.933 175.510 0.042 0.000 1.272 39 N CA 0.116 53.202 53.050 0.060 0.000 0.928 39 N CB 0.381 38.894 38.487 0.043 0.000 1.158 39 N HN 0.091 nan 8.380 nan 0.000 0.463 40 S N 0.188 115.915 115.700 0.045 0.000 2.641 40 S HA 0.224 4.694 4.470 -0.000 0.000 0.251 40 S C 0.491 175.104 174.600 0.022 0.000 1.332 40 S CA -0.628 57.591 58.200 0.031 0.000 0.968 40 S CB 0.117 63.334 63.200 0.028 0.000 0.987 40 S HN 0.716 nan 8.310 nan 0.000 0.587 41 A N 1.668 124.495 122.820 0.013 0.000 2.498 41 A HA 0.417 4.737 4.320 -0.000 0.000 0.239 41 A C 0.951 178.548 177.584 0.022 0.000 1.068 41 A CA -0.266 51.778 52.037 0.012 0.000 0.766 41 A CB -0.594 18.407 19.000 0.003 0.000 1.003 41 A HN 0.840 nan 8.150 nan 0.000 0.497 42 T N 1.131 115.698 114.554 0.021 0.000 2.903 42 T HA 0.336 4.686 4.350 -0.000 0.000 0.314 42 T C 0.366 175.086 174.700 0.034 0.000 1.078 42 T CA -0.300 61.816 62.100 0.027 0.000 1.114 42 T CB 0.120 69.000 68.868 0.021 0.000 0.987 42 T HN 0.627 nan 8.240 nan 0.000 0.548 43 R N 1.788 122.314 120.500 0.043 0.000 2.583 43 R HA 0.041 4.381 4.340 -0.000 0.000 0.274 43 R C 0.804 177.128 176.300 0.040 0.000 0.998 43 R CA 0.086 56.218 56.100 0.054 0.000 1.081 43 R CB 0.046 30.377 30.300 0.052 0.000 0.940 43 R HN 0.739 nan 8.270 nan 0.000 0.413 44 Q N 2.010 121.836 119.800 0.043 0.000 2.262 44 Q HA -0.126 4.214 4.340 -0.000 0.000 0.298 44 Q C -0.771 175.245 176.000 0.027 0.000 1.083 44 Q CA 0.648 56.471 55.803 0.032 0.000 0.962 44 Q CB 0.439 29.198 28.738 0.034 0.000 1.104 44 Q HN 0.406 nan 8.270 nan 0.000 0.376 45 D N 4.689 125.102 120.400 0.022 0.000 2.453 45 D HA 0.173 4.813 4.640 -0.000 0.000 0.238 45 D C -0.570 175.741 176.300 0.018 0.000 1.088 45 D CA -0.537 53.474 54.000 0.019 0.000 0.854 45 D CB 0.926 41.737 40.800 0.018 0.000 1.076 45 D HN 0.525 nan 8.370 nan 0.000 0.533 46 L N 2.666 123.899 121.223 0.017 0.000 2.653 46 L HA 0.176 4.516 4.340 -0.000 0.000 0.232 46 L C 1.029 177.908 176.870 0.014 0.000 1.169 46 L CA -0.112 54.737 54.840 0.016 0.000 0.951 46 L CB -0.635 41.433 42.059 0.015 0.000 1.181 46 L HN 0.364 nan 8.230 nan 0.000 0.460 47 S N 0.624 116.331 115.700 0.013 0.000 2.584 47 S HA 0.517 4.987 4.470 -0.000 0.000 0.270 47 S C -0.127 174.480 174.600 0.012 0.000 1.346 47 S CA -0.513 57.692 58.200 0.008 0.000 1.018 47 S CB 0.936 64.139 63.200 0.005 0.000 0.899 47 S HN 0.414 nan 8.310 nan 0.000 0.542 48 Q N -0.408 119.395 119.800 0.005 0.000 2.617 48 Q HA 0.425 4.765 4.340 -0.000 0.000 0.270 48 Q C -2.349 173.642 176.000 -0.015 0.000 0.967 48 Q CA -0.725 55.082 55.803 0.008 0.000 0.887 48 Q CB 1.088 29.840 28.738 0.024 0.000 1.516 48 Q HN 0.555 nan 8.270 nan 0.000 0.395 49 D N 1.920 122.296 120.400 -0.040 0.000 2.552 49 D HA 0.376 5.016 4.640 -0.000 0.000 0.285 49 D C -2.034 174.185 176.300 -0.135 0.000 1.206 49 D CA -2.015 51.932 54.000 -0.088 0.000 0.826 49 D CB 1.436 42.162 40.800 -0.123 0.000 1.179 49 D HN 0.313 nan 8.370 nan 0.000 0.508 50 P HA -0.102 nan 4.420 nan 0.000 0.220 50 P C 1.294 178.557 177.300 -0.061 0.000 1.144 50 P CA 0.710 63.814 63.100 0.006 0.000 0.800 50 P CB 0.392 32.120 31.700 0.046 0.000 0.772 51 S N -0.033 115.603 115.700 -0.106 0.000 2.399 51 S HA -0.157 4.313 4.470 -0.000 0.000 0.231 51 S C 1.579 176.073 174.600 -0.177 0.000 1.022 51 S CA 1.214 59.353 58.200 -0.102 0.000 0.983 51 S CB -0.600 62.552 63.200 -0.080 0.000 0.803 51 S HN 0.446 nan 8.310 nan 0.000 0.480 52 K N 0.065 120.230 120.400 -0.392 0.000 2.519 52 K HA -0.016 4.304 4.320 -0.000 0.000 0.196 52 K C 0.908 177.259 176.600 -0.415 0.000 1.041 52 K CA 1.226 57.219 56.287 -0.489 0.000 0.954 52 K CB -0.324 31.750 32.500 -0.711 0.000 0.774 52 K HN 0.445 nan 8.250 nan 0.000 0.480 53 F N 0.436 120.387 119.950 0.001 0.000 2.640 53 F HA 0.045 4.572 4.527 -0.000 0.000 0.285 53 F C 2.238 178.038 175.800 0.001 0.000 1.031 53 F CA -0.008 57.992 58.000 0.001 0.000 1.240 53 F CB 0.439 39.439 39.000 0.001 0.000 1.011 53 F HN 0.061 nan 8.300 nan 0.000 0.656 54 T N -2.690 111.958 114.554 0.156 0.000 3.081 54 T HA 0.156 4.506 4.350 -0.000 0.000 0.250 54 T C 0.664 175.393 174.700 0.048 0.000 1.100 54 T CA 0.554 62.710 62.100 0.093 0.000 1.038 54 T CB 0.095 69.006 68.868 0.072 0.000 0.962 54 T HN 0.235 nan 8.240 nan 0.000 0.516 55 E N 1.146 121.362 120.200 0.027 0.000 3.640 55 E HA 0.143 4.493 4.350 -0.000 0.000 0.157 55 E C -2.492 174.107 176.600 -0.002 0.000 0.974 55 E CA -0.722 55.684 56.400 0.010 0.000 1.465 55 E CB 1.154 30.854 29.700 -0.001 0.000 1.098 55 E HN 0.316 nan 8.360 nan 0.000 0.414 56 P HA -0.030 nan 4.420 nan 0.000 0.286 56 P C 0.342 177.643 177.300 0.002 0.000 1.577 56 P CA 0.381 63.478 63.100 -0.004 0.000 0.805 56 P CB -0.302 31.406 31.700 0.013 0.000 1.706 57 V N 0.303 120.217 119.914 0.001 0.000 2.732 57 V HA 0.083 4.203 4.120 -0.000 0.000 0.297 57 V C 1.791 177.884 176.094 -0.002 0.000 1.060 57 V CA -0.207 62.094 62.300 0.002 0.000 1.038 57 V CB 1.130 32.955 31.823 0.003 0.000 1.003 57 V HN 0.058 nan 8.190 nan 0.000 0.481 58 K N 3.070 123.469 120.400 -0.001 0.000 1.965 58 K HA -0.043 4.277 4.320 -0.000 0.000 0.214 58 K C 0.239 176.836 176.600 -0.004 0.000 1.042 58 K CA 1.431 57.716 56.287 -0.003 0.000 0.950 58 K CB -0.151 32.349 32.500 -0.001 0.000 0.733 58 K HN 0.860 nan 8.250 nan 0.000 0.441 59 D N 1.826 122.224 120.400 -0.002 0.000 2.383 59 D HA 0.059 4.698 4.640 -0.000 0.000 0.252 59 D C -0.370 175.928 176.300 -0.003 0.000 1.166 59 D CA -0.103 53.895 54.000 -0.003 0.000 0.879 59 D CB 0.992 41.792 40.800 -0.001 0.000 1.164 59 D HN 0.066 nan 8.370 nan 0.000 0.462 60 L N 2.833 124.054 121.223 -0.005 0.000 2.349 60 L HA 0.306 4.646 4.340 -0.000 0.000 0.275 60 L C -0.242 176.626 176.870 -0.003 0.000 1.115 60 L CA -0.130 54.707 54.840 -0.005 0.000 0.820 60 L CB 0.553 42.608 42.059 -0.007 0.000 1.135 60 L HN 0.326 nan 8.230 nan 0.000 0.445 61 M N 6.271 125.869 119.600 -0.002 0.000 2.456 61 M HA 0.564 5.044 4.480 -0.000 0.000 0.324 61 M C -1.005 175.294 176.300 -0.001 0.000 1.124 61 M CA -0.855 54.444 55.300 -0.001 0.000 0.959 61 M CB 1.617 34.218 32.600 0.001 0.000 1.692 61 M HN 0.507 nan 8.290 nan 0.000 0.444 62 L N 0.011 121.233 121.223 -0.001 0.000 2.317 62 L HA 0.582 4.922 4.340 -0.000 0.000 0.281 62 L C 0.710 177.581 176.870 0.000 0.000 1.024 62 L CA -0.989 53.851 54.840 -0.001 0.000 0.810 62 L CB 1.382 43.440 42.059 -0.001 0.000 1.240 62 L HN 0.796 nan 8.230 nan 0.000 0.427 63 K N 0.940 121.341 120.400 0.001 0.000 2.037 63 K HA -0.292 4.028 4.320 -0.000 0.000 0.229 63 K C 1.751 178.352 176.600 0.002 0.000 1.040 63 K CA 3.210 59.498 56.287 0.002 0.000 0.981 63 K CB -0.877 31.624 32.500 0.002 0.000 0.749 63 K HN 1.026 nan 8.250 nan 0.000 0.451 64 T N -1.111 113.444 114.554 0.001 0.000 3.026 64 T HA -0.007 4.343 4.350 -0.000 0.000 0.271 64 T C 0.692 175.393 174.700 0.001 0.000 1.149 64 T CA 0.762 62.863 62.100 0.001 0.000 1.088 64 T CB -0.230 68.638 68.868 0.001 0.000 0.857 64 T HN 0.348 nan 8.240 nan 0.000 0.551 65 A N 1.673 124.493 122.820 0.001 0.000 2.261 65 A HA 0.707 5.027 4.320 -0.000 0.000 0.323 65 A C -2.622 174.963 177.584 0.001 0.000 1.107 65 A CA -2.176 49.862 52.037 0.001 0.000 0.883 65 A CB 0.278 19.278 19.000 0.000 0.000 1.251 65 A HN 0.231 nan 8.150 nan 0.000 0.502 66 P HA 0.337 nan 4.420 nan 0.000 0.275 66 P C 0.577 177.878 177.300 0.002 0.000 1.276 66 P CA 0.315 63.416 63.100 0.002 0.000 0.782 66 P CB 1.189 32.890 31.700 0.001 0.000 0.851 67 A N 4.606 127.428 122.820 0.002 0.000 1.986 67 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 67 A C 0.832 178.418 177.584 0.003 0.000 1.171 67 A CA 1.327 53.366 52.037 0.003 0.000 0.640 67 A CB -0.714 18.288 19.000 0.004 0.000 0.811 67 A HN 0.525 nan 8.150 nan 0.000 0.451 68 L N 0.613 121.837 121.223 0.002 0.000 2.353 68 L HA 0.283 4.623 4.340 -0.000 0.000 0.270 68 L C 0.093 176.964 176.870 0.002 0.000 1.003 68 L CA -0.451 54.390 54.840 0.002 0.000 0.862 68 L CB 1.039 43.099 42.059 0.003 0.000 1.221 68 L HN 0.437 nan 8.230 nan 0.000 0.430 69 N N 0.000 118.701 118.700 0.001 0.000 0.000 69 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 69 N CA 0.000 53.051 53.050 0.001 0.000 0.000 69 N CB 0.000 38.487 38.487 0.001 0.000 0.000 69 N HN 0.000 nan 8.380 nan 0.000 0.000