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 1t7a_1_A DATA FIRST_RESID 1 DATA SEQUENCE NSVRDAYIAD PHNcVYEcAR NEYcNDLcTK NGAKSGYcQW VGKYGNGcWc DATA SEQUENCE IELPDNVPIR VPGKcH 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.504 175.510 -0.010 0.000 1.280 1 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 1 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 2 S N -0.486 115.206 115.700 -0.013 0.000 2.558 2 S HA 0.186 4.659 4.470 0.005 0.000 0.217 2 S C 0.416 174.999 174.600 -0.028 0.000 0.975 2 S CA 0.390 58.578 58.200 -0.019 0.000 0.912 2 S CB -0.349 62.840 63.200 -0.018 0.000 0.776 2 S HN 0.541 nan 8.310 nan 0.000 0.526 3 V N 0.253 120.151 119.914 -0.028 0.000 3.040 3 V HA 0.900 5.023 4.120 0.005 0.000 0.312 3 V C -1.064 175.004 176.094 -0.043 0.000 1.115 3 V CA -1.272 61.003 62.300 -0.041 0.000 0.998 3 V CB 2.309 34.109 31.823 -0.039 0.000 1.042 3 V HN 0.281 nan 8.190 nan 0.000 0.433 4 R N 0.446 120.904 120.500 -0.071 0.000 2.692 4 R HA 0.548 4.891 4.340 0.005 0.000 0.269 4 R C -2.116 174.092 176.300 -0.153 0.000 1.030 4 R CA -0.485 55.567 56.100 -0.079 0.000 0.882 4 R CB 1.422 31.680 30.300 -0.070 0.000 1.250 4 R HN 0.687 nan 8.270 nan 0.000 0.465 5 D N 0.572 120.883 120.400 -0.147 0.000 2.274 5 D HA 0.752 5.395 4.640 0.005 0.000 0.239 5 D C -0.371 175.509 176.300 -0.699 0.000 1.104 5 D CA 0.142 53.956 54.000 -0.310 0.000 0.840 5 D CB 1.673 42.517 40.800 0.072 0.000 1.100 5 D HN 0.792 nan 8.370 nan 0.000 0.477 6 A N 1.714 123.712 122.820 -1.369 0.000 2.410 6 A HA 0.390 4.714 4.320 0.005 0.000 0.300 6 A C -1.716 175.176 177.584 -1.154 0.000 1.077 6 A CA -0.862 50.297 52.037 -1.464 0.000 0.610 6 A CB 0.209 18.930 19.000 -0.466 0.000 1.371 6 A HN 0.361 nan 8.150 nan 0.000 0.510 7 Y N 0.531 120.530 120.300 -0.502 0.000 2.402 7 Y HA 0.403 4.958 4.550 0.008 0.000 0.333 7 Y C 0.911 176.711 175.900 -0.167 0.000 1.076 7 Y CA 0.714 58.721 58.100 -0.155 0.000 1.299 7 Y CB 0.772 39.282 38.460 0.084 0.000 1.197 7 Y HN 0.607 nan 8.280 nan 0.000 0.517 8 I N 3.453 124.026 120.570 0.005 0.000 2.696 8 I HA 0.468 4.641 4.170 0.005 0.000 0.284 8 I C -0.191 176.035 176.117 0.181 0.000 1.129 8 I CA 0.051 61.352 61.300 0.003 0.000 1.410 8 I CB 0.386 38.319 38.000 -0.113 0.000 1.399 8 I HN 0.717 nan 8.210 nan 0.000 0.579 9 A N 5.476 128.384 122.820 0.148 0.000 2.485 9 A HA 0.595 4.919 4.320 0.005 0.000 0.292 9 A C -1.269 176.402 177.584 0.145 0.000 1.147 9 A CA -0.727 51.378 52.037 0.113 0.000 0.750 9 A CB 1.262 20.233 19.000 -0.048 0.000 1.331 9 A HN 0.768 nan 8.150 nan 0.000 0.419 10 D N -0.594 119.780 120.400 -0.043 0.000 2.529 10 D HA 0.451 5.094 4.640 0.005 0.000 0.273 10 D C -2.290 173.947 176.300 -0.106 0.000 1.197 10 D CA -1.795 52.175 54.000 -0.049 0.000 1.070 10 D CB -0.333 40.362 40.800 -0.174 0.000 1.134 10 D HN 0.077 nan 8.370 nan 0.000 0.590 11 P HA -0.065 nan 4.420 nan 0.000 0.231 11 P C 0.439 177.552 177.300 -0.310 0.000 1.158 11 P CA 0.950 63.904 63.100 -0.243 0.000 0.763 11 P CB -0.026 31.492 31.700 -0.303 0.000 0.805 12 H N -2.285 116.707 119.070 -0.130 0.000 2.551 12 H HA 0.179 4.738 4.556 0.005 0.000 0.271 12 H C 0.535 175.477 175.328 -0.644 0.000 0.984 12 H CA 0.158 56.044 56.048 -0.270 0.000 1.164 12 H CB -0.302 29.339 29.762 -0.202 0.000 1.437 12 H HN 0.053 nan 8.280 nan 0.000 0.550 13 N N 0.257 118.769 118.700 -0.313 0.000 2.780 13 N HA -0.170 4.574 4.740 0.005 0.000 0.248 13 N C -1.401 173.916 175.510 -0.321 0.000 1.102 13 N CA 0.427 53.286 53.050 -0.319 0.000 0.697 13 N CB -1.798 36.469 38.487 -0.367 0.000 1.028 13 N HN 0.213 nan 8.380 nan 0.000 0.554 14 c N 0.172 118.616 118.600 -0.260 0.000 2.382 14 c HA 0.775 5.348 4.570 0.005 0.000 0.327 14 c C 1.230 175.172 174.090 -0.246 0.000 1.250 14 c CA -1.009 55.168 56.329 -0.254 0.000 1.707 14 c CB 0.649 43.023 42.510 -0.227 0.000 2.272 14 c HN 0.331 nan 8.230 nan 0.000 0.506 15 V N 0.908 120.699 119.914 -0.206 0.000 3.319 15 V HA 0.374 4.498 4.120 0.005 0.000 0.303 15 V C -0.966 175.085 176.094 -0.072 0.000 1.094 15 V CA -0.269 61.987 62.300 -0.073 0.000 1.106 15 V CB 0.267 32.059 31.823 -0.052 0.000 1.099 15 V HN 0.738 nan 8.190 nan 0.000 0.476 16 Y N 0.946 121.281 120.300 0.058 0.000 2.385 16 Y HA 0.435 4.989 4.550 0.007 0.000 0.341 16 Y C 0.861 176.837 175.900 0.128 0.000 0.965 16 Y CA -0.296 57.864 58.100 0.100 0.000 1.180 16 Y CB 0.491 39.023 38.460 0.118 0.000 1.139 16 Y HN 0.737 nan 8.280 nan 0.000 0.502 17 E N 2.772 123.079 120.200 0.177 0.000 2.408 17 E HA 0.324 4.677 4.350 0.005 0.000 0.259 17 E C -0.562 176.097 176.600 0.099 0.000 1.110 17 E CA -0.092 56.370 56.400 0.104 0.000 0.929 17 E CB 0.648 30.369 29.700 0.035 0.000 0.971 17 E HN 0.695 nan 8.360 nan 0.000 0.438 18 c N -1.628 116.967 118.600 -0.009 0.000 3.173 18 c HA 0.810 5.383 4.570 0.005 0.000 0.310 18 c C 0.577 174.611 174.090 -0.092 0.000 1.306 18 c CA -0.435 55.855 56.329 -0.066 0.000 1.426 18 c CB 0.806 43.325 42.510 0.015 0.000 1.800 18 c HN 0.771 nan 8.230 nan 0.000 0.470 19 A N 0.744 123.551 122.820 -0.022 0.000 2.226 19 A HA 0.516 4.839 4.320 0.005 0.000 0.207 19 A C 0.672 178.452 177.584 0.328 0.000 1.293 19 A CA -0.005 52.143 52.037 0.186 0.000 0.968 19 A CB 0.237 19.292 19.000 0.091 0.000 1.044 19 A HN 0.859 nan 8.150 nan 0.000 0.493 20 R N -0.161 120.460 120.500 0.202 0.000 2.686 20 R HA 0.380 4.723 4.340 0.005 0.000 0.283 20 R C -0.252 176.185 176.300 0.229 0.000 0.978 20 R CA -0.853 55.407 56.100 0.267 0.000 0.897 20 R CB 0.986 31.406 30.300 0.200 0.000 1.192 20 R HN 0.098 nan 8.270 nan 0.000 0.457 21 N N 1.644 120.504 118.700 0.267 0.000 2.166 21 N HA -0.154 4.590 4.740 0.005 0.000 0.186 21 N C 0.804 176.412 175.510 0.164 0.000 1.019 21 N CA 1.540 54.717 53.050 0.210 0.000 0.856 21 N CB 0.268 38.905 38.487 0.249 0.000 0.993 21 N HN 0.545 nan 8.380 nan 0.000 0.426 22 E N 0.128 120.424 120.200 0.161 0.000 2.118 22 E HA -0.195 4.158 4.350 0.005 0.000 0.195 22 E C 1.730 178.400 176.600 0.117 0.000 0.992 22 E CA 0.786 57.258 56.400 0.120 0.000 0.804 22 E CB -0.436 29.332 29.700 0.113 0.000 0.741 22 E HN 0.463 nan 8.360 nan 0.000 0.458 23 Y N 0.524 120.841 120.300 0.030 0.000 2.165 23 Y HA -0.318 4.236 4.550 0.006 0.000 0.286 23 Y C 2.023 177.906 175.900 -0.028 0.000 1.155 23 Y CA 1.408 59.511 58.100 0.005 0.000 1.164 23 Y CB -0.504 37.964 38.460 0.014 0.000 0.978 23 Y HN 0.086 nan 8.280 nan 0.000 0.513 24 c N 0.121 118.688 118.600 -0.055 0.000 2.457 24 c HA -0.101 4.472 4.570 0.005 0.000 0.278 24 c C 2.569 176.559 174.090 -0.167 0.000 1.309 24 c CA 1.333 57.552 56.329 -0.184 0.000 1.735 24 c CB -1.633 40.841 42.510 -0.061 0.000 1.992 24 c HN 0.696 nan 8.230 nan 0.000 0.493 25 N N 1.171 119.833 118.700 -0.063 0.000 2.142 25 N HA -0.151 4.592 4.740 0.005 0.000 0.186 25 N C 1.304 176.756 175.510 -0.096 0.000 1.023 25 N CA 1.842 54.866 53.050 -0.045 0.000 0.852 25 N CB -0.272 38.225 38.487 0.017 0.000 0.998 25 N HN 0.547 nan 8.380 nan 0.000 0.424 26 D N -0.600 119.732 120.400 -0.114 0.000 2.084 26 D HA -0.146 4.497 4.640 0.005 0.000 0.194 26 D C 1.937 178.112 176.300 -0.208 0.000 0.990 26 D CA 0.780 54.702 54.000 -0.130 0.000 0.826 26 D CB -0.273 40.465 40.800 -0.102 0.000 0.971 26 D HN 0.237 nan 8.370 nan 0.000 0.453 27 L N 0.182 121.195 121.223 -0.349 0.000 2.012 27 L HA -0.146 4.197 4.340 0.005 0.000 0.210 27 L C 2.234 178.906 176.870 -0.331 0.000 1.073 27 L CA 1.731 56.310 54.840 -0.434 0.000 0.748 27 L CB -0.778 40.854 42.059 -0.712 0.000 0.891 27 L HN 0.278 nan 8.230 nan 0.000 0.431 28 c N -0.702 117.729 118.600 -0.281 0.000 2.462 28 c HA -0.143 4.431 4.570 0.005 0.000 0.278 28 c C 2.862 176.856 174.090 -0.161 0.000 1.253 28 c CA 1.376 57.573 56.329 -0.221 0.000 1.713 28 c CB -1.437 40.958 42.510 -0.192 0.000 2.049 28 c HN 0.772 nan 8.230 nan 0.000 0.477 29 T N 1.296 115.772 114.554 -0.129 0.000 2.867 29 T HA -0.195 4.158 4.350 0.005 0.000 0.268 29 T C 1.588 176.233 174.700 -0.091 0.000 1.057 29 T CA 1.650 63.695 62.100 -0.092 0.000 1.136 29 T CB -0.506 68.323 68.868 -0.064 0.000 0.874 29 T HN 0.798 nan 8.240 nan 0.000 0.466 30 K N 1.207 121.542 120.400 -0.109 0.000 2.362 30 K HA 0.031 4.354 4.320 0.005 0.000 0.200 30 K C 1.207 177.749 176.600 -0.096 0.000 1.046 30 K CA 1.327 57.557 56.287 -0.095 0.000 0.952 30 K CB -0.389 32.050 32.500 -0.102 0.000 0.753 30 K HN 0.322 nan 8.250 nan 0.000 0.466 31 N N 0.028 118.656 118.700 -0.119 0.000 2.268 31 N HA 0.132 4.875 4.740 0.005 0.000 0.204 31 N C 0.307 175.761 175.510 -0.093 0.000 1.124 31 N CA 0.516 53.500 53.050 -0.111 0.000 0.838 31 N CB 1.348 39.748 38.487 -0.144 0.000 0.994 31 N HN 0.493 nan 8.380 nan 0.000 0.489 32 G N -0.772 107.979 108.800 -0.082 0.000 2.194 32 G HA2 -0.243 3.720 3.960 0.005 0.000 0.236 32 G HA3 -0.243 3.720 3.960 0.005 0.000 0.236 32 G C 0.373 175.231 174.900 -0.069 0.000 0.987 32 G CA -0.020 45.040 45.100 -0.067 0.000 0.635 32 G HN 0.538 nan 8.290 nan 0.000 0.520 33 A N 0.005 122.773 122.820 -0.087 0.000 2.327 33 A HA 0.701 5.024 4.320 0.005 0.000 0.255 33 A C 1.481 179.029 177.584 -0.059 0.000 1.099 33 A CA 0.855 52.841 52.037 -0.085 0.000 0.801 33 A CB 0.402 19.330 19.000 -0.120 0.000 1.062 33 A HN 0.104 nan 8.150 nan 0.000 0.496 34 K N -0.228 120.146 120.400 -0.042 0.000 2.137 34 K HA 0.058 4.381 4.320 0.005 0.000 0.202 34 K C 0.592 177.188 176.600 -0.007 0.000 1.052 34 K CA 1.459 57.735 56.287 -0.018 0.000 0.961 34 K CB -0.216 32.283 32.500 -0.002 0.000 0.741 34 K HN 0.923 nan 8.250 nan 0.000 0.452 35 S N -1.940 113.757 115.700 -0.005 0.000 2.655 35 S HA 0.678 5.151 4.470 0.005 0.000 0.266 35 S C -0.539 174.068 174.600 0.012 0.000 1.149 35 S CA -0.459 57.753 58.200 0.020 0.000 0.818 35 S CB 1.829 65.070 63.200 0.069 0.000 1.130 35 S HN 0.219 nan 8.310 nan 0.000 0.476 36 G N -0.170 108.660 108.800 0.050 0.000 2.601 36 G HA2 0.699 4.662 3.960 0.005 0.000 0.291 36 G HA3 0.699 4.662 3.960 0.005 0.000 0.291 36 G C -1.813 173.161 174.900 0.123 0.000 1.456 36 G CA -0.321 44.780 45.100 0.001 0.000 0.804 36 G HN 1.776 nan 8.290 nan 0.000 0.499 37 Y N -2.185 118.146 120.300 0.052 0.000 2.670 37 Y HA 0.734 5.286 4.550 0.003 0.000 0.334 37 Y C -0.439 175.446 175.900 -0.025 0.000 1.185 37 Y CA -1.915 56.203 58.100 0.031 0.000 1.053 37 Y CB 0.918 39.410 38.460 0.053 0.000 1.298 37 Y HN 0.765 nan 8.280 nan 0.000 0.459 38 c N 2.513 121.165 118.600 0.087 0.000 2.415 38 c HA 0.449 5.022 4.570 0.005 0.000 0.369 38 c C -0.474 173.443 174.090 -0.289 0.000 1.279 38 c CA 0.006 56.163 56.329 -0.287 0.000 1.886 38 c CB -0.358 41.728 42.510 -0.707 0.000 2.468 38 c HN 0.821 nan 8.230 nan 0.000 0.553 39 Q N 4.669 124.321 119.800 -0.247 0.000 2.314 39 Q HA 0.220 4.563 4.340 0.005 0.000 0.259 39 Q C 0.195 176.120 176.000 -0.124 0.000 0.951 39 Q CA -0.286 55.482 55.803 -0.057 0.000 0.909 39 Q CB 1.158 29.868 28.738 -0.047 0.000 1.236 39 Q HN 0.875 nan 8.270 nan 0.000 0.444 40 W N 2.433 123.808 121.300 0.126 0.000 3.077 40 W HA 0.146 4.808 4.660 0.003 0.000 0.266 40 W C 0.253 176.831 176.519 0.097 0.000 1.300 40 W CA 0.248 57.657 57.345 0.106 0.000 1.586 40 W CB 0.972 30.477 29.460 0.074 0.000 1.103 40 W HN 0.348 nan 8.180 nan 0.000 0.652 41 V N -1.824 118.248 119.914 0.264 0.000 2.932 41 V HA 1.006 5.129 4.120 0.005 0.000 0.307 41 V C -0.252 175.928 176.094 0.143 0.000 1.147 41 V CA -0.719 61.688 62.300 0.179 0.000 0.951 41 V CB 1.154 33.059 31.823 0.136 0.000 1.031 41 V HN -0.017 nan 8.190 nan 0.000 0.426 42 G N 2.162 111.052 108.800 0.151 0.000 2.342 42 G HA2 0.344 4.307 3.960 0.005 0.000 0.297 42 G HA3 0.344 4.307 3.960 0.005 0.000 0.297 42 G C -0.190 174.799 174.900 0.148 0.000 1.313 42 G CA -0.098 45.099 45.100 0.161 0.000 0.830 42 G HN 0.911 nan 8.290 nan 0.000 0.506 43 K N -1.330 119.148 120.400 0.130 0.000 2.113 43 K HA -0.080 4.243 4.320 0.005 0.000 0.208 43 K C 0.753 177.135 176.600 -0.364 0.000 1.047 43 K CA 1.845 58.040 56.287 -0.154 0.000 0.928 43 K CB -0.205 32.137 32.500 -0.262 0.000 0.716 43 K HN 0.440 nan 8.250 nan 0.000 0.446 44 Y N -0.344 119.977 120.300 0.035 0.000 2.696 44 Y HA 0.288 4.841 4.550 0.004 0.000 0.260 44 Y C 0.728 176.574 175.900 -0.091 0.000 1.165 44 Y CA 0.025 58.021 58.100 -0.174 0.000 1.189 44 Y CB 1.007 39.149 38.460 -0.530 0.000 1.180 44 Y HN 0.302 nan 8.280 nan 0.000 0.538 45 G N 1.203 110.105 108.800 0.171 0.000 2.542 45 G HA2 -0.341 3.622 3.960 0.005 0.000 0.235 45 G HA3 -0.341 3.622 3.960 0.005 0.000 0.235 45 G C -0.375 174.671 174.900 0.243 0.000 1.286 45 G CA -0.423 44.779 45.100 0.170 0.000 0.904 45 G HN 0.460 nan 8.290 nan 0.000 0.577 46 N N 1.059 119.861 118.700 0.170 0.000 2.454 46 N HA 0.515 5.258 4.740 0.005 0.000 0.260 46 N C 0.367 175.993 175.510 0.192 0.000 1.218 46 N CA 1.910 55.038 53.050 0.131 0.000 0.904 46 N CB 0.473 39.002 38.487 0.069 0.000 1.065 46 N HN 1.870 nan 8.380 nan 0.000 0.462 47 G N 1.265 110.187 108.800 0.204 0.000 2.361 47 G HA2 0.139 4.103 3.960 0.005 0.000 0.299 47 G HA3 0.139 4.103 3.960 0.005 0.000 0.299 47 G C -1.253 173.759 174.900 0.186 0.000 1.544 47 G CA -0.909 44.376 45.100 0.308 0.000 0.860 47 G HN 0.735 nan 8.290 nan 0.000 0.610 48 c N 1.540 120.241 118.600 0.170 0.000 2.632 48 c HA 0.517 5.090 4.570 0.005 0.000 0.415 48 c C 0.288 174.325 174.090 -0.088 0.000 1.332 48 c CA -0.250 56.078 56.329 -0.001 0.000 1.874 48 c CB -0.211 42.281 42.510 -0.030 0.000 2.596 48 c HN 0.516 nan 8.230 nan 0.000 0.590 49 W N 3.927 124.909 121.300 -0.531 0.000 2.475 49 W HA 0.554 5.214 4.660 -0.000 0.000 0.317 49 W C -1.112 175.077 176.519 -0.550 0.000 1.046 49 W CA -0.627 56.316 57.345 -0.669 0.000 1.215 49 W CB 1.546 30.390 29.460 -1.027 0.000 1.335 49 W HN 0.572 nan 8.180 nan 0.000 0.471 50 c N 6.561 124.736 118.600 -0.707 0.000 2.411 50 c HA 0.519 5.092 4.570 0.005 0.000 0.330 50 c C 0.349 174.178 174.090 -0.436 0.000 1.224 50 c CA -0.732 55.330 56.329 -0.446 0.000 1.770 50 c CB 0.900 43.201 42.510 -0.349 0.000 2.297 50 c HN 0.325 nan 8.230 nan 0.000 0.507 51 I N 2.558 123.032 120.570 -0.160 0.000 2.321 51 I HA 0.218 4.391 4.170 0.005 0.000 0.291 51 I C 0.770 176.843 176.117 -0.073 0.000 0.998 51 I CA 0.167 61.439 61.300 -0.048 0.000 1.227 51 I CB 0.236 38.285 38.000 0.081 0.000 1.368 51 I HN 0.865 nan 8.210 nan 0.000 0.466 52 E N 3.118 123.273 120.200 -0.076 0.000 2.230 52 E HA -0.236 4.117 4.350 0.005 0.000 0.206 52 E C -0.627 175.919 176.600 -0.089 0.000 1.309 52 E CA 0.085 56.446 56.400 -0.065 0.000 0.697 52 E CB -0.921 28.761 29.700 -0.030 0.000 1.146 52 E HN 0.343 nan 8.360 nan 0.000 0.363 53 L N 0.977 122.122 121.223 -0.130 0.000 2.319 53 L HA 0.308 4.652 4.340 0.005 0.000 0.280 53 L C -2.249 174.563 176.870 -0.097 0.000 1.099 53 L CA -1.489 53.273 54.840 -0.130 0.000 0.828 53 L CB 0.618 42.571 42.059 -0.177 0.000 1.150 53 L HN -0.172 nan 8.230 nan 0.000 0.442 54 P HA 0.022 nan 4.420 nan 0.000 0.267 54 P C -0.468 176.797 177.300 -0.059 0.000 1.200 54 P CA 0.045 63.109 63.100 -0.059 0.000 0.772 54 P CB 0.413 32.081 31.700 -0.052 0.000 0.855 55 D N 1.612 121.984 120.400 -0.047 0.000 2.358 55 D HA -0.121 4.522 4.640 0.005 0.000 0.241 55 D C 0.591 176.869 176.300 -0.037 0.000 1.094 55 D CA 0.492 54.467 54.000 -0.042 0.000 0.907 55 D CB -0.892 39.889 40.800 -0.032 0.000 0.893 55 D HN 0.312 nan 8.370 nan 0.000 0.528 56 N N 0.262 118.939 118.700 -0.039 0.000 2.280 56 N HA -0.027 4.716 4.740 0.005 0.000 0.192 56 N C -0.197 175.290 175.510 -0.038 0.000 1.109 56 N CA -0.163 52.866 53.050 -0.034 0.000 0.855 56 N CB 0.490 38.959 38.487 -0.031 0.000 0.974 56 N HN 0.014 nan 8.380 nan 0.000 0.482 57 V N 2.149 122.035 119.914 -0.047 0.000 2.513 57 V HA 0.415 4.538 4.120 0.005 0.000 0.299 57 V C -2.247 173.818 176.094 -0.047 0.000 1.035 57 V CA -1.757 60.513 62.300 -0.049 0.000 0.889 57 V CB 1.707 33.489 31.823 -0.068 0.000 0.988 57 V HN -0.003 nan 8.190 nan 0.000 0.440 58 P HA 0.366 nan 4.420 nan 0.000 0.269 58 P C -0.640 176.638 177.300 -0.036 0.000 1.215 58 P CA 0.011 63.092 63.100 -0.033 0.000 0.780 58 P CB 0.468 32.153 31.700 -0.026 0.000 0.898 59 I N -2.043 118.500 120.570 -0.046 0.000 3.002 59 I HA 0.710 4.884 4.170 0.005 0.000 0.310 59 I C -0.233 175.848 176.117 -0.060 0.000 1.087 59 I CA -1.926 59.344 61.300 -0.050 0.000 1.017 59 I CB 2.237 40.197 38.000 -0.068 0.000 1.226 59 I HN -0.046 nan 8.210 nan 0.000 0.443 60 R N 3.220 123.679 120.500 -0.068 0.000 2.370 60 R HA 0.497 4.840 4.340 0.005 0.000 0.309 60 R C -0.799 175.398 176.300 -0.173 0.000 1.059 60 R CA -0.139 55.829 56.100 -0.220 0.000 0.981 60 R CB 0.255 30.305 30.300 -0.417 0.000 0.972 60 R HN 0.659 nan 8.270 nan 0.000 0.437 61 V N 2.322 122.131 119.914 -0.175 0.000 3.019 61 V HA 0.762 4.885 4.120 0.005 0.000 0.317 61 V C -2.317 173.742 176.094 -0.058 0.000 1.094 61 V CA -2.998 59.273 62.300 -0.048 0.000 1.000 61 V CB 1.649 33.466 31.823 -0.011 0.000 1.060 61 V HN 0.683 nan 8.190 nan 0.000 0.443 62 P HA 0.493 nan 4.420 nan 0.000 0.265 62 P C 0.391 177.717 177.300 0.043 0.000 1.187 62 P CA 1.848 65.015 63.100 0.113 0.000 0.766 62 P CB 0.291 32.063 31.700 0.121 0.000 0.820 63 G N 1.289 110.116 108.800 0.045 0.000 2.270 63 G HA2 0.115 4.078 3.960 0.005 0.000 0.268 63 G HA3 0.115 4.078 3.960 0.005 0.000 0.268 63 G C -1.497 173.407 174.900 0.007 0.000 1.312 63 G CA -0.581 44.541 45.100 0.036 0.000 1.050 63 G HN 0.707 nan 8.290 nan 0.000 0.474 64 K N -1.745 118.677 120.400 0.036 0.000 2.238 64 K HA 0.700 5.023 4.320 0.005 0.000 0.239 64 K C -0.057 176.498 176.600 -0.075 0.000 0.987 64 K CA -0.474 55.815 56.287 0.002 0.000 0.857 64 K CB 1.954 34.482 32.500 0.047 0.000 1.154 64 K HN 1.220 nan 8.250 nan 0.000 0.439 65 c N 3.283 121.802 118.600 -0.136 0.000 2.464 65 c HA 0.418 4.991 4.570 0.005 0.000 0.370 65 c C -0.332 173.663 174.090 -0.158 0.000 1.267 65 c CA -0.109 56.077 56.329 -0.239 0.000 1.781 65 c CB -1.984 40.412 42.510 -0.190 0.000 2.431 65 c HN 0.998 nan 8.230 nan 0.000 0.556 66 H N 0.000 119.054 119.070 -0.026 0.000 2.539 66 H HA 0.000 4.559 4.556 0.006 0.000 0.296 66 H CA 0.000 56.032 56.048 -0.026 0.000 1.023 66 H CB 0.000 29.765 29.762 0.004 0.000 1.292 66 H HN 0.000 nan 8.280 nan 0.000 0.496