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 3i9c_1_W DATA FIRST_RESID 4 DATA SEQUENCE SEVRKQLEEA RKLSPVELEK LVREKKRELM ELRFQASIGQ LSQNHKIRDL DATA SEQUENCE KRQIARLLTV LNEKRRQNA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.000 4 S C 0.000 174.605 174.600 0.008 0.000 0.000 4 S CA 0.000 58.205 58.200 0.008 0.000 0.000 4 S CB 0.000 63.206 63.200 0.010 0.000 0.000 5 E N 1.845 122.051 120.200 0.010 0.000 2.230 5 E HA 0.225 4.575 4.350 0.000 0.000 0.192 5 E C 1.763 178.367 176.600 0.007 0.000 0.987 5 E CA 0.668 57.073 56.400 0.010 0.000 0.841 5 E CB -0.233 29.475 29.700 0.013 0.000 0.783 5 E HN 0.290 nan 8.360 nan 0.000 0.481 6 V N 1.050 120.968 119.914 0.007 0.000 2.270 6 V HA -0.234 3.886 4.120 0.000 0.000 0.245 6 V C 2.394 178.490 176.094 0.004 0.000 1.043 6 V CA 1.854 64.157 62.300 0.005 0.000 1.014 6 V CB -0.419 31.407 31.823 0.005 0.000 0.645 6 V HN 0.206 nan 8.190 nan 0.000 0.447 7 R N 0.057 120.560 120.500 0.004 0.000 2.204 7 R HA -0.289 4.051 4.340 0.000 0.000 0.253 7 R C 2.239 178.541 176.300 0.003 0.000 1.172 7 R CA 2.190 58.292 56.100 0.003 0.000 0.994 7 R CB -0.231 30.071 30.300 0.004 0.000 0.874 7 R HN 0.544 nan 8.270 nan 0.000 0.462 8 K N 0.483 120.885 120.400 0.003 0.000 1.969 8 K HA -0.265 4.055 4.320 0.000 0.000 0.220 8 K C 2.107 178.708 176.600 0.002 0.000 1.040 8 K CA 1.957 58.246 56.287 0.003 0.000 0.981 8 K CB -0.365 32.137 32.500 0.003 0.000 0.746 8 K HN 0.204 nan 8.250 nan 0.000 0.444 9 Q N 0.628 120.429 119.800 0.002 0.000 2.182 9 Q HA -0.275 4.065 4.340 0.000 0.000 0.213 9 Q C 2.027 178.027 176.000 0.001 0.000 1.000 9 Q CA 2.080 57.884 55.803 0.001 0.000 0.889 9 Q CB -0.340 28.398 28.738 0.000 0.000 0.932 9 Q HN 0.372 nan 8.270 nan 0.000 0.415 10 L N 1.371 122.595 121.223 0.001 0.000 1.925 10 L HA -0.172 4.168 4.340 0.000 0.000 0.215 10 L C 2.316 179.187 176.870 0.001 0.000 1.082 10 L CA 2.545 57.386 54.840 0.001 0.000 0.764 10 L CB -0.897 41.163 42.059 0.002 0.000 0.887 10 L HN 0.297 nan 8.230 nan 0.000 0.432 11 E N -0.940 119.261 120.200 0.001 0.000 2.501 11 E HA -0.223 4.127 4.350 0.000 0.000 0.203 11 E C 1.637 178.238 176.600 0.001 0.000 1.072 11 E CA 0.811 57.212 56.400 0.001 0.000 0.885 11 E CB 0.001 29.702 29.700 0.001 0.000 0.813 11 E HN 0.535 nan 8.360 nan 0.000 0.556 12 E N -0.434 119.766 120.200 0.001 0.000 2.048 12 E HA 0.155 4.505 4.350 0.000 0.000 0.193 12 E C 1.833 178.434 176.600 0.000 0.000 0.956 12 E CA 1.344 57.744 56.400 0.001 0.000 0.846 12 E CB -0.903 28.797 29.700 0.001 0.000 0.827 12 E HN 0.099 nan 8.360 nan 0.000 0.466 13 A N 1.124 123.945 122.820 0.000 0.000 2.032 13 A HA -0.155 4.165 4.320 0.000 0.000 0.221 13 A C 1.520 179.104 177.584 0.000 0.000 1.165 13 A CA 0.929 52.966 52.037 -0.000 0.000 0.645 13 A CB -0.732 18.268 19.000 -0.000 0.000 0.807 13 A HN 0.193 nan 8.150 nan 0.000 0.453 14 R N 0.869 121.369 120.500 0.000 0.000 2.458 14 R HA 0.081 4.421 4.340 0.000 0.000 0.303 14 R C -0.552 175.748 176.300 0.000 0.000 1.013 14 R CA -0.012 56.088 56.100 0.000 0.000 1.026 14 R CB 0.076 30.377 30.300 0.001 0.000 0.948 14 R HN 0.262 nan 8.270 nan 0.000 0.417 15 K N 3.746 124.146 120.400 0.000 0.000 5.420 15 K HA -0.161 4.159 4.320 0.000 0.000 0.407 15 K C -0.904 175.697 176.600 0.000 0.000 1.074 15 K CA 0.759 57.046 56.287 0.000 0.000 1.247 15 K CB -1.284 31.216 32.500 0.000 0.000 1.725 15 K HN 0.600 nan 8.250 nan 0.000 0.408 16 L N -2.028 119.195 121.223 0.000 0.000 2.436 16 L HA 0.192 4.532 4.340 0.000 0.000 0.298 16 L C 0.072 176.942 176.870 -0.000 0.000 1.267 16 L CA 0.435 55.275 54.840 -0.000 0.000 0.646 16 L CB -0.589 41.470 42.059 -0.000 0.000 0.954 16 L HN 0.476 nan 8.230 nan 0.000 0.516 17 S N -1.535 114.165 115.700 -0.000 0.000 4.244 17 S HA 0.717 5.187 4.470 0.000 0.000 0.239 17 S C -2.024 172.576 174.600 -0.000 0.000 1.097 17 S CA 0.325 58.525 58.200 -0.000 0.000 1.376 17 S CB 0.070 63.269 63.200 -0.000 0.000 1.691 17 S HN 0.142 nan 8.310 nan 0.000 0.661 18 P HA 0.210 nan 4.420 nan 0.000 0.221 18 P C 1.485 178.785 177.300 -0.000 0.000 1.155 18 P CA 0.826 63.926 63.100 -0.000 0.000 0.812 18 P CB -0.280 31.420 31.700 0.000 0.000 0.801 19 V N 1.286 121.200 119.914 -0.000 0.000 2.720 19 V HA -0.202 3.918 4.120 0.000 0.000 0.256 19 V C 2.468 178.562 176.094 -0.000 0.000 1.082 19 V CA 1.717 64.017 62.300 -0.000 0.000 1.101 19 V CB -1.224 30.599 31.823 -0.000 0.000 0.693 19 V HN 0.203 nan 8.190 nan 0.000 0.479 20 E N 0.364 120.563 120.200 -0.001 0.000 2.016 20 E HA -0.128 4.222 4.350 0.000 0.000 0.190 20 E C 2.305 178.904 176.600 -0.001 0.000 0.985 20 E CA 1.049 57.449 56.400 -0.001 0.000 0.802 20 E CB -0.264 29.435 29.700 -0.001 0.000 0.762 20 E HN 0.432 nan 8.360 nan 0.000 0.448 21 L N 1.310 122.532 121.223 -0.000 0.000 1.997 21 L HA -0.262 4.078 4.340 0.000 0.000 0.216 21 L C 2.659 179.529 176.870 -0.000 0.000 1.074 21 L CA 1.484 56.323 54.840 -0.000 0.000 0.763 21 L CB -0.371 41.688 42.059 -0.000 0.000 0.890 21 L HN 0.220 nan 8.230 nan 0.000 0.434 22 E N -0.173 120.027 120.200 -0.000 0.000 2.333 22 E HA -0.293 4.057 4.350 0.000 0.000 0.200 22 E C 2.045 178.645 176.600 0.000 0.000 1.010 22 E CA 1.249 57.649 56.400 0.000 0.000 0.841 22 E CB 0.147 29.847 29.700 0.000 0.000 0.757 22 E HN 0.344 nan 8.360 nan 0.000 0.508 23 K N -0.033 120.367 120.400 -0.000 0.000 2.214 23 K HA 0.029 4.349 4.320 0.000 0.000 0.201 23 K C 2.144 178.744 176.600 -0.001 0.000 1.049 23 K CA 0.073 56.359 56.287 -0.001 0.000 0.978 23 K CB -0.049 32.450 32.500 -0.001 0.000 0.842 23 K HN 0.156 nan 8.250 nan 0.000 0.474 24 L N 1.913 123.135 121.223 -0.001 0.000 2.261 24 L HA -0.142 4.198 4.340 0.000 0.000 0.216 24 L C 1.981 178.850 176.870 -0.001 0.000 1.114 24 L CA 1.104 55.943 54.840 -0.002 0.000 0.777 24 L CB -0.007 42.051 42.059 -0.002 0.000 0.910 24 L HN 0.199 nan 8.230 nan 0.000 0.440 25 V N -3.360 116.554 119.914 -0.000 0.000 2.374 25 V HA -0.093 4.027 4.120 0.000 0.000 0.241 25 V C 2.359 178.454 176.094 0.002 0.000 1.034 25 V CA 0.769 63.069 62.300 0.001 0.000 1.037 25 V CB -0.904 30.920 31.823 0.001 0.000 0.682 25 V HN 0.330 nan 8.190 nan 0.000 0.463 26 R N 0.567 121.068 120.500 0.002 0.000 2.316 26 R HA -0.118 4.222 4.340 0.000 0.000 0.232 26 R C 2.071 178.373 176.300 0.002 0.000 1.137 26 R CA 1.728 57.829 56.100 0.003 0.000 1.012 26 R CB -0.211 30.090 30.300 0.002 0.000 0.859 26 R HN 0.713 nan 8.270 nan 0.000 0.474 27 E N -0.344 119.856 120.200 0.000 0.000 2.256 27 E HA 0.026 4.376 4.350 0.000 0.000 0.198 27 E C 1.603 178.203 176.600 -0.001 0.000 0.908 27 E CA -0.186 56.213 56.400 -0.002 0.000 0.915 27 E CB 0.323 30.020 29.700 -0.004 0.000 0.890 27 E HN -0.001 nan 8.360 nan 0.000 0.484 28 K N 1.435 121.835 120.400 -0.001 0.000 2.160 28 K HA -0.139 4.181 4.320 0.000 0.000 0.206 28 K C 1.719 178.321 176.600 0.004 0.000 1.047 28 K CA 1.068 57.355 56.287 -0.001 0.000 0.930 28 K CB -0.112 32.387 32.500 -0.002 0.000 0.720 28 K HN -0.002 nan 8.250 nan 0.000 0.450 29 K N 0.334 120.739 120.400 0.008 0.000 2.487 29 K HA -0.024 4.296 4.320 0.000 0.000 0.192 29 K C 1.988 178.603 176.600 0.024 0.000 1.027 29 K CA 0.172 56.469 56.287 0.016 0.000 1.054 29 K CB 0.241 32.750 32.500 0.015 0.000 0.824 29 K HN 0.049 nan 8.250 nan 0.000 0.510 30 R N 0.975 121.484 120.500 0.015 0.000 2.087 30 R HA -0.035 4.305 4.340 0.000 0.000 0.216 30 R C 1.435 177.741 176.300 0.009 0.000 1.114 30 R CA 0.792 56.898 56.100 0.011 0.000 1.002 30 R CB 0.205 30.501 30.300 -0.006 0.000 0.903 30 R HN 0.123 nan 8.270 nan 0.000 0.445 31 E N 1.256 121.458 120.200 0.003 0.000 2.023 31 E HA -0.253 4.097 4.350 0.000 0.000 0.196 31 E C 2.058 178.672 176.600 0.023 0.000 1.003 31 E CA 1.299 57.699 56.400 0.001 0.000 0.809 31 E CB -0.433 29.265 29.700 -0.004 0.000 0.755 31 E HN 0.203 nan 8.360 nan 0.000 0.449 32 L N 1.435 122.674 121.223 0.026 0.000 2.021 32 L HA -0.234 4.106 4.340 0.000 0.000 0.215 32 L C 2.474 179.395 176.870 0.086 0.000 1.074 32 L CA 1.926 56.789 54.840 0.038 0.000 0.760 32 L CB -0.641 41.433 42.059 0.025 0.000 0.889 32 L HN 0.210 nan 8.230 nan 0.000 0.433 33 M N -0.722 118.944 119.600 0.110 0.000 2.065 33 M HA -0.285 4.195 4.480 0.000 0.000 0.259 33 M C 2.013 178.564 176.300 0.418 0.000 1.069 33 M CA 2.333 57.769 55.300 0.227 0.000 1.110 33 M CB -0.242 32.490 32.600 0.221 0.000 1.328 33 M HN 0.376 nan 8.290 nan 0.000 0.405 34 E N 0.180 120.500 120.200 0.200 0.000 2.338 34 E HA -0.138 4.212 4.350 0.000 0.000 0.197 34 E C 1.969 178.695 176.600 0.209 0.000 1.007 34 E CA 0.442 56.905 56.400 0.104 0.000 0.849 34 E CB -0.039 29.581 29.700 -0.134 0.000 0.774 34 E HN 0.448 nan 8.360 nan 0.000 0.506 35 L N 0.857 122.172 121.223 0.154 0.000 2.017 35 L HA -0.159 4.181 4.340 0.000 0.000 0.208 35 L C 2.280 179.223 176.870 0.122 0.000 1.073 35 L CA 1.692 56.592 54.840 0.099 0.000 0.745 35 L CB -0.688 41.400 42.059 0.049 0.000 0.894 35 L HN 0.163 nan 8.230 nan 0.000 0.432 36 R N -1.053 119.527 120.500 0.133 0.000 2.080 36 R HA -0.211 4.129 4.340 0.000 0.000 0.236 36 R C 2.251 178.582 176.300 0.052 0.000 1.137 36 R CA 1.465 57.591 56.100 0.045 0.000 0.943 36 R CB -0.627 29.643 30.300 -0.050 0.000 0.846 36 R HN 0.152 nan 8.270 nan 0.000 0.431 37 F N 1.719 121.667 119.950 -0.003 0.000 2.106 37 F HA -0.341 4.186 4.527 -0.000 0.000 0.299 37 F C 2.672 178.472 175.800 0.000 0.000 1.082 37 F CA 1.718 59.717 58.000 -0.001 0.000 1.244 37 F CB -0.590 38.409 39.000 -0.002 0.000 0.997 37 F HN 0.150 nan 8.300 nan 0.000 0.486 38 Q N -0.552 119.368 119.800 0.201 0.000 2.084 38 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 38 Q C 2.575 178.614 176.000 0.065 0.000 0.978 38 Q CA 1.462 57.331 55.803 0.109 0.000 0.844 38 Q CB -0.522 28.266 28.738 0.083 0.000 0.898 38 Q HN 0.491 nan 8.270 nan 0.000 0.426 39 A N 0.421 123.270 122.820 0.048 0.000 1.930 39 A HA -0.173 4.147 4.320 0.000 0.000 0.217 39 A C 2.197 179.786 177.584 0.008 0.000 1.175 39 A CA 1.491 53.542 52.037 0.024 0.000 0.627 39 A CB -0.668 18.340 19.000 0.013 0.000 0.815 39 A HN 0.306 nan 8.150 nan 0.000 0.443 40 S N 0.534 116.230 115.700 -0.006 0.000 2.377 40 S HA -0.206 4.264 4.470 0.000 0.000 0.224 40 S C 1.774 176.372 174.600 -0.004 0.000 1.042 40 S CA 1.835 60.016 58.200 -0.031 0.000 1.086 40 S CB -0.654 62.499 63.200 -0.078 0.000 0.995 40 S HN 0.741 nan 8.310 nan 0.000 0.428 41 I N -0.857 119.726 120.570 0.021 0.000 3.456 41 I HA 0.265 4.435 4.170 0.000 0.000 0.291 41 I C 1.650 177.780 176.117 0.021 0.000 1.307 41 I CA 0.504 61.820 61.300 0.026 0.000 1.333 41 I CB -1.557 36.469 38.000 0.044 0.000 1.032 41 I HN 0.502 nan 8.210 nan 0.000 0.506 42 G N 2.243 111.054 108.800 0.018 0.000 3.581 42 G HA2 -0.380 3.580 3.960 0.000 0.000 0.336 42 G HA3 -0.380 3.580 3.960 0.000 0.000 0.336 42 G C 0.540 175.453 174.900 0.022 0.000 1.259 42 G CA 0.456 45.566 45.100 0.016 0.000 1.001 42 G HN 0.536 nan 8.290 nan 0.000 0.662 43 Q N 1.426 121.238 119.800 0.019 0.000 2.605 43 Q HA 0.298 4.638 4.340 0.000 0.000 0.184 43 Q C 0.574 176.589 176.000 0.024 0.000 1.188 43 Q CA 1.029 56.844 55.803 0.020 0.000 0.906 43 Q CB -0.872 27.876 28.738 0.016 0.000 1.695 43 Q HN 0.699 nan 8.270 nan 0.000 0.479 44 L N -0.480 120.760 121.223 0.029 0.000 2.805 44 L HA 0.105 4.445 4.340 0.000 0.000 0.332 44 L C -0.576 176.317 176.870 0.039 0.000 1.276 44 L CA -0.176 54.684 54.840 0.033 0.000 0.727 44 L CB 0.247 42.328 42.059 0.038 0.000 1.088 44 L HN 0.242 nan 8.230 nan 0.000 0.542 45 S N 0.405 116.128 115.700 0.039 0.000 2.680 45 S HA 0.418 4.888 4.470 0.000 0.000 0.284 45 S C -1.787 172.846 174.600 0.055 0.000 1.055 45 S CA -0.376 57.853 58.200 0.048 0.000 0.849 45 S CB 1.443 64.670 63.200 0.045 0.000 1.068 45 S HN 0.201 nan 8.310 nan 0.000 0.453 46 Q N 2.969 122.819 119.800 0.083 0.000 2.656 46 Q HA 0.258 4.598 4.340 0.000 0.000 0.389 46 Q C 0.719 176.826 176.000 0.178 0.000 0.883 46 Q CA -0.011 55.856 55.803 0.107 0.000 1.056 46 Q CB -0.072 28.726 28.738 0.101 0.000 1.391 46 Q HN 0.833 nan 8.270 nan 0.000 0.399 47 N N 1.012 119.777 118.700 0.109 0.000 1.977 47 N HA -0.475 4.265 4.740 0.000 0.000 0.143 47 N C 1.216 176.780 175.510 0.090 0.000 0.258 47 N CA 2.570 55.673 53.050 0.090 0.000 1.439 47 N CB -1.646 36.886 38.487 0.075 0.000 1.267 47 N HN 0.658 nan 8.380 nan 0.000 0.420 48 H N 1.881 120.955 119.070 0.007 0.000 2.469 48 H HA -0.307 4.249 4.556 0.000 0.000 0.270 48 H C 0.868 176.201 175.328 0.008 0.000 1.111 48 H CA 2.601 58.652 56.048 0.006 0.000 0.991 48 H CB -0.555 29.210 29.762 0.005 0.000 1.304 48 H HN 0.749 nan 8.280 nan 0.000 0.492 49 K N 0.594 120.659 120.400 -0.558 0.000 2.262 49 K HA 0.139 4.459 4.320 0.000 0.000 0.200 49 K C 2.283 178.777 176.600 -0.178 0.000 1.049 49 K CA 0.909 56.926 56.287 -0.449 0.000 0.979 49 K CB -0.122 32.148 32.500 -0.384 0.000 0.773 49 K HN 0.342 nan 8.250 nan 0.000 0.474 50 I N 1.857 122.364 120.570 -0.105 0.000 2.034 50 I HA -0.281 3.889 4.170 0.000 0.000 0.228 50 I C 2.246 178.340 176.117 -0.039 0.000 1.041 50 I CA 1.471 62.742 61.300 -0.048 0.000 1.321 50 I CB -1.476 36.511 38.000 -0.022 0.000 1.062 50 I HN 0.085 nan 8.210 nan 0.000 0.389 51 R N 0.757 121.242 120.500 -0.024 0.000 2.140 51 R HA -0.284 4.056 4.340 0.000 0.000 0.250 51 R C 1.854 178.142 176.300 -0.021 0.000 1.150 51 R CA 2.308 58.400 56.100 -0.013 0.000 0.966 51 R CB -1.591 28.708 30.300 -0.000 0.000 0.869 51 R HN 0.493 nan 8.270 nan 0.000 0.445 52 D N 0.434 120.811 120.400 -0.039 0.000 2.116 52 D HA -0.161 4.479 4.640 0.000 0.000 0.193 52 D C 1.875 178.151 176.300 -0.041 0.000 0.998 52 D CA 1.517 55.490 54.000 -0.046 0.000 0.836 52 D CB -0.081 40.656 40.800 -0.106 0.000 0.951 52 D HN 0.262 nan 8.370 nan 0.000 0.449 53 L N 0.086 121.279 121.223 -0.051 0.000 2.044 53 L HA -0.133 4.207 4.340 0.000 0.000 0.205 53 L C 2.250 179.108 176.870 -0.020 0.000 1.075 53 L CA 1.163 55.982 54.840 -0.035 0.000 0.747 53 L CB -0.168 41.868 42.059 -0.037 0.000 0.903 53 L HN -0.017 nan 8.230 nan 0.000 0.435 54 K N -0.360 120.030 120.400 -0.017 0.000 2.052 54 K HA -0.311 4.009 4.320 0.000 0.000 0.215 54 K C 2.139 178.735 176.600 -0.007 0.000 1.053 54 K CA 2.039 58.321 56.287 -0.009 0.000 0.934 54 K CB -0.143 32.353 32.500 -0.007 0.000 0.717 54 K HN 0.127 nan 8.250 nan 0.000 0.450 55 R N 0.983 121.479 120.500 -0.007 0.000 2.139 55 R HA -0.139 4.201 4.340 0.000 0.000 0.243 55 R C 2.212 178.510 176.300 -0.004 0.000 1.145 55 R CA 1.479 57.577 56.100 -0.004 0.000 0.976 55 R CB -0.289 30.009 30.300 -0.003 0.000 0.866 55 R HN 0.373 nan 8.270 nan 0.000 0.449 56 Q N -0.412 119.384 119.800 -0.006 0.000 2.084 56 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 56 Q C 1.916 177.914 176.000 -0.003 0.000 0.978 56 Q CA 1.239 57.038 55.803 -0.005 0.000 0.844 56 Q CB -0.127 28.606 28.738 -0.008 0.000 0.898 56 Q HN 0.263 nan 8.270 nan 0.000 0.426 57 I N 0.970 121.538 120.570 -0.003 0.000 2.113 57 I HA -0.329 3.841 4.170 0.000 0.000 0.242 57 I C 2.386 178.502 176.117 -0.001 0.000 1.064 57 I CA 1.766 63.065 61.300 -0.001 0.000 1.320 57 I CB -1.712 36.288 38.000 -0.001 0.000 1.028 57 I HN 0.155 nan 8.210 nan 0.000 0.406 58 A N 0.760 123.580 122.820 -0.001 0.000 1.858 58 A HA -0.202 4.118 4.320 0.000 0.000 0.216 58 A C 2.519 180.103 177.584 -0.000 0.000 1.190 58 A CA 1.539 53.576 52.037 -0.000 0.000 0.617 58 A CB -0.766 18.234 19.000 -0.000 0.000 0.827 58 A HN 0.301 nan 8.150 nan 0.000 0.443 59 R N -1.216 119.284 120.500 -0.000 0.000 2.154 59 R HA -0.184 4.156 4.340 0.000 0.000 0.248 59 R C 1.876 178.176 176.300 -0.000 0.000 1.155 59 R CA 1.495 57.595 56.100 -0.000 0.000 0.979 59 R CB -0.443 29.857 30.300 -0.000 0.000 0.869 59 R HN 0.418 nan 8.270 nan 0.000 0.452 60 L N 0.136 121.359 121.223 -0.000 0.000 2.007 60 L HA -0.120 4.220 4.340 0.000 0.000 0.205 60 L C 2.245 179.115 176.870 0.000 0.000 1.073 60 L CA 1.488 56.328 54.840 -0.000 0.000 0.744 60 L CB -0.903 41.155 42.059 -0.001 0.000 0.898 60 L HN 0.133 nan 8.230 nan 0.000 0.435 61 L N -0.732 120.491 121.223 0.000 0.000 2.013 61 L HA -0.284 4.056 4.340 0.000 0.000 0.212 61 L C 2.510 179.380 176.870 0.000 0.000 1.073 61 L CA 2.051 56.891 54.840 0.000 0.000 0.753 61 L CB -1.327 40.732 42.059 0.001 0.000 0.890 61 L HN 0.472 nan 8.230 nan 0.000 0.432 62 T N -3.401 111.153 114.554 0.000 0.000 2.869 62 T HA -0.151 4.199 4.350 0.000 0.000 0.270 62 T C 1.680 176.380 174.700 0.001 0.000 1.082 62 T CA 1.362 63.462 62.100 0.001 0.000 1.123 62 T CB -0.581 68.287 68.868 0.001 0.000 0.856 62 T HN 0.147 nan 8.240 nan 0.000 0.499 63 V N 0.835 120.749 119.914 0.000 0.000 2.500 63 V HA 0.192 4.312 4.120 0.000 0.000 0.243 63 V C 2.460 178.554 176.094 0.000 0.000 1.039 63 V CA 0.805 63.106 62.300 0.000 0.000 1.053 63 V CB -0.420 31.403 31.823 0.000 0.000 0.695 63 V HN 0.445 nan 8.190 nan 0.000 0.463 64 L N 0.624 121.847 121.223 0.000 0.000 2.127 64 L HA -0.244 4.096 4.340 0.000 0.000 0.211 64 L C 2.240 179.111 176.870 0.000 0.000 1.089 64 L CA 2.224 57.064 54.840 0.000 0.000 0.757 64 L CB -0.319 41.740 42.059 0.000 0.000 0.899 64 L HN 0.480 nan 8.230 nan 0.000 0.434 65 N N 0.359 119.059 118.700 0.001 0.000 2.028 65 N HA -0.297 4.443 4.740 0.000 0.000 0.194 65 N C 1.804 177.314 175.510 0.000 0.000 1.050 65 N CA 1.961 55.011 53.050 0.001 0.000 0.848 65 N CB -0.207 38.280 38.487 0.001 0.000 1.038 65 N HN 0.311 nan 8.380 nan 0.000 0.423 66 E N -0.488 119.712 120.200 0.001 0.000 2.169 66 E HA -0.294 4.056 4.350 0.000 0.000 0.202 66 E C 1.379 177.979 176.600 0.000 0.000 1.016 66 E CA 1.318 57.718 56.400 0.001 0.000 0.817 66 E CB 0.059 29.759 29.700 0.001 0.000 0.736 66 E HN 0.198 nan 8.360 nan 0.000 0.462 67 K N 0.201 120.601 120.400 0.000 0.000 1.967 67 K HA -0.058 4.262 4.320 0.000 0.000 0.212 67 K C 2.105 178.706 176.600 0.000 0.000 1.044 67 K CA 1.414 57.701 56.287 0.000 0.000 0.942 67 K CB -0.316 32.184 32.500 0.000 0.000 0.726 67 K HN 0.031 nan 8.250 nan 0.000 0.440 68 R N 0.088 120.588 120.500 0.000 0.000 2.096 68 R HA -0.136 4.204 4.340 0.000 0.000 0.240 68 R C 2.385 178.685 176.300 0.000 0.000 1.139 68 R CA 1.825 57.925 56.100 0.000 0.000 0.952 68 R CB -0.374 29.926 30.300 0.000 0.000 0.854 68 R HN 0.149 nan 8.270 nan 0.000 0.436 69 R N 1.137 121.637 120.500 0.000 0.000 2.316 69 R HA -0.115 4.225 4.340 0.000 0.000 0.232 69 R C 0.842 177.143 176.300 0.000 0.000 1.137 69 R CA 1.080 57.180 56.100 0.000 0.000 1.012 69 R CB 0.078 30.378 30.300 0.000 0.000 0.859 69 R HN 0.231 nan 8.270 nan 0.000 0.474 70 Q N -1.093 118.707 119.800 0.000 0.000 2.333 70 Q HA 0.087 4.427 4.340 0.000 0.000 0.266 70 Q C 0.026 176.026 176.000 0.000 0.000 1.053 70 Q CA -0.566 55.238 55.803 0.000 0.000 0.890 70 Q CB 1.438 30.176 28.738 0.000 0.000 1.337 70 Q HN 0.064 nan 8.270 nan 0.000 0.474 71 N N 1.003 119.703 118.700 0.000 0.000 2.043 71 N HA -0.290 4.450 4.740 0.000 0.000 0.195 71 N C -0.107 175.403 175.510 0.000 0.000 1.052 71 N CA 2.826 55.876 53.050 0.000 0.000 0.891 71 N CB -0.450 38.037 38.487 0.000 0.000 1.078 71 N HN 0.877 nan 8.380 nan 0.000 0.532 72 A N 0.000 122.820 122.820 0.000 0.000 2.254 72 A HA 0.000 4.320 4.320 0.000 0.000 0.244 72 A CA 0.000 52.037 52.037 0.000 0.000 0.836 72 A CB 0.000 19.000 19.000 0.000 0.000 0.831 72 A HN 0.000 nan 8.150 nan 0.000 0.486