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 2z3r_1_K DATA FIRST_RESID -4 DATA SEQUENCE AMAISNWVNV ISDLKKIEDL IQSMHIDATL YTESDVHPSc KVTAMKcFLL DATA SEQUENCE ELQVISLESG DASIHDTVEN LIILANNSLS SXXXVTESGc KEcEELEEKN DATA SEQUENCE IKEFLQSFVH IVQMFINTS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -4 A C 0.000 177.553 177.584 -0.051 0.000 1.274 -4 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 -4 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 -3 M N 1.015 120.593 119.600 -0.035 0.000 2.248 -3 M HA 0.305 4.785 4.480 -0.000 0.000 0.343 -3 M C 1.535 177.804 176.300 -0.053 0.000 1.243 -3 M CA 0.780 56.069 55.300 -0.020 0.000 1.025 -3 M CB 0.889 33.491 32.600 0.004 0.000 1.759 -3 M HN 0.731 nan 8.290 nan 0.000 0.452 -2 A N 6.206 129.008 122.820 -0.031 0.000 1.896 -2 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 -2 A C 1.637 179.206 177.584 -0.025 0.000 1.206 -2 A CA 2.131 54.138 52.037 -0.051 0.000 0.647 -2 A CB -0.819 18.246 19.000 0.108 0.000 0.828 -2 A HN 0.893 nan 8.150 nan 0.000 0.455 -1 I N -0.268 120.373 120.570 0.118 0.000 2.163 -1 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 -1 I C 2.760 178.939 176.117 0.103 0.000 1.085 -1 I CA 2.047 63.462 61.300 0.193 0.000 1.347 -1 I CB -1.558 36.525 38.000 0.137 0.000 1.044 -1 I HN 0.468 nan 8.210 nan 0.000 0.408 0 S N 1.086 116.797 115.700 0.019 0.000 2.402 0 S HA -0.144 4.325 4.470 -0.000 0.000 0.229 0 S C 1.762 176.328 174.600 -0.058 0.000 1.021 0 S CA 1.307 59.502 58.200 -0.008 0.000 0.974 0 S CB -0.204 62.983 63.200 -0.022 0.000 0.800 0 S HN 0.413 nan 8.310 nan 0.000 0.484 1 N N 0.606 119.209 118.700 -0.160 0.000 2.142 1 N HA -0.038 4.702 4.740 -0.000 0.000 0.186 1 N C 1.322 176.680 175.510 -0.254 0.000 1.023 1 N CA 1.356 54.234 53.050 -0.287 0.000 0.852 1 N CB -0.637 37.555 38.487 -0.492 0.000 0.998 1 N HN 0.635 nan 8.380 nan 0.000 0.424 2 W N 0.926 122.216 121.300 -0.016 0.000 2.402 2 W HA -0.036 4.624 4.660 0.000 0.000 0.286 2 W C 2.120 178.621 176.519 -0.031 0.000 1.221 2 W CA 0.022 57.354 57.345 -0.022 0.000 1.257 2 W CB -0.437 29.035 29.460 0.020 0.000 1.120 2 W HN -0.174 nan 8.180 nan 0.000 0.551 3 V N 1.073 121.089 119.914 0.171 0.000 2.343 3 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 3 V C 1.919 178.034 176.094 0.034 0.000 1.051 3 V CA 1.892 64.244 62.300 0.087 0.000 1.036 3 V CB -0.765 31.092 31.823 0.056 0.000 0.654 3 V HN 0.254 nan 8.190 nan 0.000 0.451 4 N N -0.177 118.523 118.700 0.000 0.000 2.354 4 N HA -0.046 4.694 4.740 -0.000 0.000 0.179 4 N C 1.789 177.274 175.510 -0.043 0.000 1.021 4 N CA 0.862 53.894 53.050 -0.031 0.000 0.887 4 N CB -0.010 38.445 38.487 -0.054 0.000 0.974 4 N HN 0.339 nan 8.380 nan 0.000 0.437 5 V N 1.828 121.726 119.914 -0.026 0.000 2.287 5 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 5 V C 2.243 178.287 176.094 -0.084 0.000 1.053 5 V CA 1.311 63.590 62.300 -0.034 0.000 1.027 5 V CB -0.310 31.570 31.823 0.094 0.000 0.646 5 V HN 0.203 nan 8.190 nan 0.000 0.447 6 I N -0.687 119.862 120.570 -0.036 0.000 2.315 6 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 6 I C 2.679 178.748 176.117 -0.080 0.000 1.117 6 I CA 1.465 62.718 61.300 -0.078 0.000 1.404 6 I CB -0.364 37.619 38.000 -0.027 0.000 1.071 6 I HN 0.255 nan 8.210 nan 0.000 0.419 7 S N 0.557 116.226 115.700 -0.052 0.000 2.365 7 S HA -0.261 4.209 4.470 -0.000 0.000 0.225 7 S C 1.708 176.267 174.600 -0.067 0.000 1.039 7 S CA 2.049 60.218 58.200 -0.050 0.000 1.033 7 S CB -0.275 62.903 63.200 -0.037 0.000 0.887 7 S HN 0.402 nan 8.310 nan 0.000 0.447 8 D N 0.907 121.256 120.400 -0.084 0.000 2.144 8 D HA -0.015 4.625 4.640 -0.000 0.000 0.200 8 D C 1.932 178.160 176.300 -0.120 0.000 0.978 8 D CA 0.728 54.673 54.000 -0.093 0.000 0.833 8 D CB -0.378 40.361 40.800 -0.100 0.000 0.961 8 D HN 0.383 nan 8.370 nan 0.000 0.470 9 L N 0.456 121.570 121.223 -0.181 0.000 2.083 9 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 9 L C 2.389 179.190 176.870 -0.116 0.000 1.083 9 L CA 1.104 55.819 54.840 -0.209 0.000 0.752 9 L CB -0.297 41.562 42.059 -0.333 0.000 0.899 9 L HN -0.006 nan 8.230 nan 0.000 0.433 10 K N 0.729 121.074 120.400 -0.093 0.000 2.103 10 K HA -0.205 4.115 4.320 -0.000 0.000 0.204 10 K C 2.209 178.784 176.600 -0.042 0.000 1.052 10 K CA 1.185 57.437 56.287 -0.059 0.000 0.945 10 K CB 0.089 32.560 32.500 -0.049 0.000 0.722 10 K HN 0.063 nan 8.250 nan 0.000 0.443 11 K N 0.833 121.207 120.400 -0.044 0.000 2.025 11 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 11 K C 1.939 178.524 176.600 -0.025 0.000 1.049 11 K CA 1.533 57.801 56.287 -0.032 0.000 0.933 11 K CB -0.142 32.337 32.500 -0.035 0.000 0.714 11 K HN 0.124 nan 8.250 nan 0.000 0.438 12 I N 1.464 122.017 120.570 -0.029 0.000 2.068 12 I HA -0.369 3.801 4.170 -0.000 0.000 0.238 12 I C 2.636 178.754 176.117 0.001 0.000 1.046 12 I CA 1.899 63.193 61.300 -0.010 0.000 1.306 12 I CB -0.506 37.491 38.000 -0.006 0.000 1.023 12 I HN 0.421 nan 8.210 nan 0.000 0.399 13 E N 0.728 120.926 120.200 -0.003 0.000 2.114 13 E HA -0.339 4.011 4.350 -0.000 0.000 0.199 13 E C 1.722 178.322 176.600 0.001 0.000 1.008 13 E CA 2.210 58.614 56.400 0.007 0.000 0.810 13 E CB -0.093 29.605 29.700 -0.003 0.000 0.739 13 E HN 0.471 nan 8.360 nan 0.000 0.456 14 D N -0.117 120.279 120.400 -0.007 0.000 2.084 14 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 14 D C 2.184 178.479 176.300 -0.008 0.000 0.990 14 D CA 1.124 55.119 54.000 -0.008 0.000 0.826 14 D CB -0.121 40.672 40.800 -0.012 0.000 0.971 14 D HN 0.176 nan 8.370 nan 0.000 0.453 15 L N 0.635 121.853 121.223 -0.008 0.000 2.083 15 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 15 L C 2.392 179.254 176.870 -0.013 0.000 1.083 15 L CA 0.863 55.698 54.840 -0.010 0.000 0.752 15 L CB -0.605 41.451 42.059 -0.005 0.000 0.899 15 L HN 0.328 nan 8.230 nan 0.000 0.433 16 I N -3.749 116.818 120.570 -0.005 0.000 3.444 16 I HA -0.125 4.045 4.170 -0.000 0.000 0.287 16 I C 2.219 178.325 176.117 -0.019 0.000 1.302 16 I CA 0.537 61.833 61.300 -0.008 0.000 1.368 16 I CB -0.179 37.830 38.000 0.014 0.000 1.048 16 I HN 0.177 nan 8.210 nan 0.000 0.487 17 Q N 2.191 121.981 119.800 -0.016 0.000 2.084 17 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 17 Q C 2.375 178.351 176.000 -0.039 0.000 0.978 17 Q CA 2.452 58.248 55.803 -0.012 0.000 0.844 17 Q CB -0.136 28.599 28.738 -0.004 0.000 0.898 17 Q HN 0.756 nan 8.270 nan 0.000 0.426 18 S N -1.287 114.376 115.700 -0.062 0.000 2.603 18 S HA 0.082 4.552 4.470 -0.000 0.000 0.229 18 S C 0.669 175.134 174.600 -0.225 0.000 0.972 18 S CA -0.046 58.089 58.200 -0.109 0.000 0.935 18 S CB -0.161 62.992 63.200 -0.078 0.000 0.769 18 S HN 0.178 nan 8.310 nan 0.000 0.536 19 M N 1.104 120.579 119.600 -0.207 0.000 2.753 19 M HA 0.398 4.878 4.480 -0.000 0.000 0.299 19 M C -0.363 175.737 176.300 -0.334 0.000 1.219 19 M CA -0.687 54.448 55.300 -0.275 0.000 0.900 19 M CB 0.860 33.393 32.600 -0.112 0.000 1.628 19 M HN 0.076 nan 8.290 nan 0.000 0.502 20 H N 1.778 120.850 119.070 0.002 0.000 2.340 20 H HA 0.369 4.925 4.556 -0.000 0.000 0.233 20 H C -0.907 174.419 175.328 -0.004 0.000 1.435 20 H CA -0.375 55.673 56.048 0.000 0.000 1.389 20 H CB -0.088 29.673 29.762 -0.002 0.000 1.491 20 H HN 0.337 nan 8.280 nan 0.000 0.518 21 I N 2.898 123.516 120.570 0.079 0.000 2.337 21 I HA 0.018 4.188 4.170 -0.000 0.000 0.291 21 I C 0.837 176.975 176.117 0.036 0.000 1.046 21 I CA -0.101 61.223 61.300 0.041 0.000 1.324 21 I CB 0.950 38.961 38.000 0.018 0.000 1.409 21 I HN 0.397 nan 8.210 nan 0.000 0.494 22 D N 3.829 124.240 120.400 0.018 0.000 2.535 22 D HA 0.179 4.819 4.640 -0.000 0.000 0.229 22 D C 0.513 176.795 176.300 -0.030 0.000 1.238 22 D CA -0.363 53.638 54.000 0.001 0.000 0.824 22 D CB 0.332 41.133 40.800 0.003 0.000 1.045 22 D HN 0.400 nan 8.370 nan 0.000 0.500 23 A N 0.943 123.733 122.820 -0.050 0.000 2.520 23 A HA 0.469 4.789 4.320 -0.000 0.000 0.235 23 A C 0.757 178.271 177.584 -0.116 0.000 1.065 23 A CA 0.187 52.168 52.037 -0.093 0.000 0.764 23 A CB -0.036 18.891 19.000 -0.121 0.000 1.002 23 A HN 0.350 nan 8.150 nan 0.000 0.502 24 T N 0.601 115.067 114.554 -0.146 0.000 2.824 24 T HA 0.680 5.030 4.350 -0.000 0.000 0.280 24 T C -0.367 174.162 174.700 -0.285 0.000 0.995 24 T CA -0.596 61.405 62.100 -0.164 0.000 1.009 24 T CB 0.644 69.431 68.868 -0.134 0.000 0.955 24 T HN 0.457 nan 8.240 nan 0.000 0.452 25 L N 2.016 123.059 121.223 -0.301 0.000 2.370 25 L HA 0.468 4.808 4.340 -0.000 0.000 0.266 25 L C -0.751 175.945 176.870 -0.290 0.000 1.002 25 L CA -1.610 52.964 54.840 -0.444 0.000 0.818 25 L CB 1.683 43.282 42.059 -0.768 0.000 1.325 25 L HN 0.657 nan 8.230 nan 0.000 0.418 26 Y N 0.726 120.976 120.300 -0.082 0.000 2.677 26 Y HA 0.138 4.688 4.550 -0.000 0.000 0.335 26 Y C 0.460 176.340 175.900 -0.033 0.000 1.162 26 Y CA 0.068 58.137 58.100 -0.051 0.000 1.483 26 Y CB -0.139 38.271 38.460 -0.083 0.000 1.209 26 Y HN 0.349 nan 8.280 nan 0.000 0.528 27 T N 3.555 118.180 114.554 0.117 0.000 2.881 27 T HA 0.245 4.595 4.350 -0.000 0.000 0.291 27 T C -0.766 173.935 174.700 0.001 0.000 0.990 27 T CA -0.909 61.210 62.100 0.032 0.000 0.976 27 T CB 1.146 70.145 68.868 0.219 0.000 0.970 27 T HN 0.356 nan 8.240 nan 0.000 0.438 28 E N 1.547 121.696 120.200 -0.086 0.000 2.081 28 E HA 0.410 4.760 4.350 -0.000 0.000 0.281 28 E C 0.220 176.938 176.600 0.198 0.000 0.986 28 E CA -0.280 56.157 56.400 0.062 0.000 0.796 28 E CB 0.567 30.296 29.700 0.050 0.000 1.085 28 E HN 0.444 nan 8.360 nan 0.000 0.398 29 S N 3.519 119.311 115.700 0.153 0.000 2.557 29 S HA 0.092 4.562 4.470 -0.000 0.000 0.223 29 S C -0.363 174.313 174.600 0.126 0.000 0.969 29 S CA -0.137 58.167 58.200 0.172 0.000 0.927 29 S CB 0.107 63.395 63.200 0.147 0.000 0.806 29 S HN 0.538 nan 8.310 nan 0.000 0.489 30 D N 1.253 121.713 120.400 0.099 0.000 2.934 30 D HA 0.142 4.782 4.640 -0.000 0.000 0.249 30 D C -0.801 175.536 176.300 0.060 0.000 1.293 30 D CA -0.202 53.830 54.000 0.053 0.000 0.812 30 D CB 0.432 41.249 40.800 0.028 0.000 1.439 30 D HN -0.148 nan 8.370 nan 0.000 0.555 31 V N 2.978 122.939 119.914 0.079 0.000 2.529 31 V HA 0.068 4.188 4.120 -0.000 0.000 0.292 31 V C 0.830 176.976 176.094 0.085 0.000 1.028 31 V CA -0.039 62.316 62.300 0.092 0.000 1.074 31 V CB 0.391 32.278 31.823 0.107 0.000 0.958 31 V HN 0.488 nan 8.190 nan 0.000 0.481 32 H N 7.518 126.582 119.070 -0.011 0.000 2.803 32 H HA 0.148 4.704 4.556 -0.000 0.000 0.330 32 H C -1.606 173.693 175.328 -0.050 0.000 1.057 32 H CA -1.713 54.317 56.048 -0.029 0.000 1.458 32 H CB 1.511 31.261 29.762 -0.021 0.000 1.470 32 H HN 0.436 nan 8.280 nan 0.000 0.560 33 P HA -0.116 nan 4.420 nan 0.000 0.223 33 P C 0.949 178.241 177.300 -0.013 0.000 1.144 33 P CA 0.983 64.118 63.100 0.058 0.000 0.783 33 P CB 0.310 32.030 31.700 0.033 0.000 0.771 34 S N -2.029 113.619 115.700 -0.086 0.000 2.555 34 S HA -0.045 4.425 4.470 -0.000 0.000 0.230 34 S C 1.057 175.534 174.600 -0.207 0.000 0.978 34 S CA 0.669 58.708 58.200 -0.269 0.000 0.934 34 S CB -0.573 62.281 63.200 -0.578 0.000 0.766 34 S HN 0.242 nan 8.310 nan 0.000 0.533 35 c N 1.481 119.996 118.600 -0.143 0.000 2.969 35 c HA 0.243 4.813 4.570 -0.000 0.000 0.260 35 c C 1.796 175.893 174.090 0.012 0.000 1.618 35 c CA -1.151 55.140 56.329 -0.064 0.000 1.774 35 c CB -0.681 41.791 42.510 -0.062 0.000 3.063 35 c HN 0.659 nan 8.230 nan 0.000 0.506 36 K N 0.360 120.758 120.400 -0.003 0.000 2.167 36 K HA 0.022 4.342 4.320 -0.000 0.000 0.203 36 K C 1.438 178.209 176.600 0.285 0.000 1.052 36 K CA 1.256 57.572 56.287 0.049 0.000 0.956 36 K CB -0.227 32.105 32.500 -0.279 0.000 0.735 36 K HN 0.287 nan 8.250 nan 0.000 0.451 37 V N 2.218 122.281 119.914 0.250 0.000 2.407 37 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 37 V C 2.145 178.342 176.094 0.173 0.000 1.041 37 V CA 2.149 64.633 62.300 0.306 0.000 1.040 37 V CB -0.551 31.415 31.823 0.238 0.000 0.671 37 V HN 0.457 nan 8.190 nan 0.000 0.455 38 T N 0.995 115.612 114.554 0.105 0.000 2.607 38 T HA -0.266 4.083 4.350 -0.000 0.000 0.267 38 T C 2.096 176.836 174.700 0.067 0.000 1.049 38 T CA 1.985 64.121 62.100 0.060 0.000 1.162 38 T CB -0.581 68.300 68.868 0.021 0.000 0.863 38 T HN 0.564 nan 8.240 nan 0.000 0.424 39 A N 1.459 124.335 122.820 0.093 0.000 1.883 39 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 39 A C 2.306 180.003 177.584 0.190 0.000 1.186 39 A CA 2.224 54.325 52.037 0.107 0.000 0.624 39 A CB -0.824 18.274 19.000 0.164 0.000 0.822 39 A HN 0.431 nan 8.150 nan 0.000 0.444 40 M N 0.324 120.065 119.600 0.235 0.000 2.108 40 M HA -0.211 4.269 4.480 -0.000 0.000 0.257 40 M C 1.782 178.152 176.300 0.117 0.000 1.071 40 M CA 2.107 57.502 55.300 0.159 0.000 1.093 40 M CB -0.522 32.091 32.600 0.022 0.000 1.345 40 M HN 0.406 nan 8.290 nan 0.000 0.403 41 K N -1.041 119.418 120.400 0.100 0.000 2.097 41 K HA -0.139 4.180 4.320 -0.000 0.000 0.206 41 K C 2.079 178.716 176.600 0.062 0.000 1.049 41 K CA 1.515 57.850 56.287 0.080 0.000 0.933 41 K CB -0.558 31.980 32.500 0.065 0.000 0.717 41 K HN 0.457 nan 8.250 nan 0.000 0.442 42 c N 0.314 118.923 118.600 0.014 0.000 2.453 42 c HA -0.071 4.499 4.570 -0.000 0.000 0.277 42 c C 2.354 176.425 174.090 -0.033 0.000 1.262 42 c CA 0.309 56.613 56.329 -0.041 0.000 1.718 42 c CB -0.961 41.463 42.510 -0.143 0.000 2.031 42 c HN 0.336 nan 8.230 nan 0.000 0.480 43 F N 1.373 121.274 119.950 -0.083 0.000 2.091 43 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 43 F C 2.264 178.061 175.800 -0.005 0.000 1.103 43 F CA 1.630 59.471 58.000 -0.265 0.000 1.228 43 F CB -0.900 37.425 39.000 -1.124 0.000 0.984 43 F HN 0.157 nan 8.300 nan 0.000 0.477 44 L N -0.868 120.481 121.223 0.211 0.000 2.046 44 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 44 L C 2.436 179.446 176.870 0.233 0.000 1.077 44 L CA 0.971 55.980 54.840 0.282 0.000 0.747 44 L CB -0.779 41.403 42.059 0.205 0.000 0.896 44 L HN 0.167 nan 8.230 nan 0.000 0.432 45 L N -0.505 120.817 121.223 0.166 0.000 2.012 45 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 45 L C 2.764 179.713 176.870 0.132 0.000 1.073 45 L CA 1.255 56.171 54.840 0.127 0.000 0.748 45 L CB -0.512 41.603 42.059 0.093 0.000 0.891 45 L HN 0.292 nan 8.230 nan 0.000 0.431 46 E N -0.256 120.043 120.200 0.164 0.000 2.204 46 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 46 E C 2.096 178.703 176.600 0.012 0.000 0.989 46 E CA 0.843 57.261 56.400 0.029 0.000 0.824 46 E CB -0.171 29.489 29.700 -0.067 0.000 0.756 46 E HN 0.288 nan 8.360 nan 0.000 0.477 47 L N 1.375 122.778 121.223 0.299 0.000 2.141 47 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 47 L C 2.086 179.053 176.870 0.162 0.000 1.094 47 L CA 1.568 56.608 54.840 0.334 0.000 0.763 47 L CB -0.268 42.094 42.059 0.505 0.000 0.908 47 L HN 0.035 nan 8.230 nan 0.000 0.437 48 Q N -1.443 118.437 119.800 0.133 0.000 2.224 48 Q HA -0.143 4.197 4.340 -0.000 0.000 0.203 48 Q C 2.120 178.153 176.000 0.055 0.000 0.970 48 Q CA 1.521 57.380 55.803 0.093 0.000 0.865 48 Q CB -0.112 28.679 28.738 0.088 0.000 0.922 48 Q HN 0.459 nan 8.270 nan 0.000 0.445 49 V N 0.980 120.903 119.914 0.016 0.000 2.358 49 V HA -0.256 3.863 4.120 -0.000 0.000 0.246 49 V C 2.111 178.189 176.094 -0.028 0.000 1.047 49 V CA 1.503 63.788 62.300 -0.025 0.000 1.035 49 V CB -0.487 31.284 31.823 -0.087 0.000 0.658 49 V HN 0.339 nan 8.190 nan 0.000 0.452 50 I N 0.031 120.581 120.570 -0.032 0.000 2.208 50 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 50 I C 2.740 178.875 176.117 0.031 0.000 1.097 50 I CA 1.858 63.154 61.300 -0.006 0.000 1.363 50 I CB -0.498 37.516 38.000 0.023 0.000 1.051 50 I HN 0.303 nan 8.210 nan 0.000 0.413 51 S N 0.861 116.596 115.700 0.057 0.000 2.348 51 S HA -0.158 4.312 4.470 -0.000 0.000 0.221 51 S C 2.091 176.738 174.600 0.078 0.000 1.033 51 S CA 1.237 59.488 58.200 0.085 0.000 1.010 51 S CB -0.318 62.949 63.200 0.112 0.000 0.891 51 S HN 0.372 nan 8.310 nan 0.000 0.442 52 L N 1.087 122.348 121.223 0.064 0.000 2.046 52 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 52 L C 2.350 179.232 176.870 0.021 0.000 1.077 52 L CA 1.870 56.736 54.840 0.043 0.000 0.747 52 L CB -0.546 41.532 42.059 0.032 0.000 0.896 52 L HN 0.495 nan 8.230 nan 0.000 0.432 53 E N -0.708 119.500 120.200 0.013 0.000 2.216 53 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 53 E C 2.156 178.761 176.600 0.009 0.000 0.988 53 E CA 1.140 57.542 56.400 0.004 0.000 0.834 53 E CB 0.053 29.748 29.700 -0.009 0.000 0.772 53 E HN 0.577 nan 8.360 nan 0.000 0.479 54 S N 0.368 116.077 115.700 0.016 0.000 2.400 54 S HA -0.120 4.350 4.470 -0.000 0.000 0.232 54 S C 1.903 176.509 174.600 0.011 0.000 1.025 54 S CA 0.973 59.182 58.200 0.015 0.000 0.993 54 S CB -0.664 62.552 63.200 0.026 0.000 0.808 54 S HN 0.379 nan 8.310 nan 0.000 0.478 55 G N 0.983 109.790 108.800 0.011 0.000 2.203 55 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.263 55 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.263 55 G C -0.303 174.597 174.900 0.001 0.000 1.012 55 G CA 0.534 45.634 45.100 -0.000 0.000 0.749 55 G HN 0.823 nan 8.290 nan 0.000 0.512 56 D N -1.382 119.028 120.400 0.017 0.000 2.505 56 D HA 0.746 5.386 4.640 -0.000 0.000 0.249 56 D C 1.191 177.522 176.300 0.050 0.000 1.082 56 D CA 0.398 54.411 54.000 0.021 0.000 0.839 56 D CB 1.061 41.872 40.800 0.018 0.000 1.317 56 D HN 0.297 nan 8.370 nan 0.000 0.497 57 A N 2.635 125.477 122.820 0.037 0.000 1.877 57 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 57 A C 2.090 179.727 177.584 0.089 0.000 1.186 57 A CA 1.846 53.920 52.037 0.061 0.000 0.620 57 A CB -0.772 18.245 19.000 0.029 0.000 0.822 57 A HN 0.525 nan 8.150 nan 0.000 0.443 58 S N -0.706 115.024 115.700 0.050 0.000 2.383 58 S HA -0.085 4.385 4.470 -0.000 0.000 0.227 58 S C 1.870 176.491 174.600 0.037 0.000 1.026 58 S CA 1.353 59.574 58.200 0.035 0.000 0.981 58 S CB -0.520 62.690 63.200 0.016 0.000 0.818 58 S HN 0.471 nan 8.310 nan 0.000 0.472 59 I N 0.471 121.070 120.570 0.048 0.000 2.233 59 I HA -0.112 4.058 4.170 -0.000 0.000 0.243 59 I C 2.404 178.557 176.117 0.061 0.000 1.093 59 I CA 1.596 62.922 61.300 0.044 0.000 1.380 59 I CB -0.548 37.478 38.000 0.044 0.000 1.067 59 I HN 0.426 nan 8.210 nan 0.000 0.413 60 H N 1.319 120.393 119.070 0.008 0.000 2.353 60 H HA -0.229 4.327 4.556 -0.000 0.000 0.298 60 H C 1.747 177.081 175.328 0.010 0.000 1.103 60 H CA 2.216 58.271 56.048 0.012 0.000 1.293 60 H CB -0.093 29.674 29.762 0.009 0.000 1.372 60 H HN 0.230 nan 8.280 nan 0.000 0.501 61 D N -0.734 119.656 120.400 -0.016 0.000 2.117 61 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 61 D C 2.151 178.392 176.300 -0.099 0.000 0.982 61 D CA 1.865 55.826 54.000 -0.065 0.000 0.828 61 D CB -0.567 40.248 40.800 0.026 0.000 0.967 61 D HN 0.473 nan 8.370 nan 0.000 0.464 62 T N 0.351 114.869 114.554 -0.061 0.000 2.746 62 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 62 T C 2.259 176.915 174.700 -0.074 0.000 1.039 62 T CA 0.719 62.784 62.100 -0.058 0.000 1.142 62 T CB -0.396 68.450 68.868 -0.036 0.000 0.866 62 T HN -0.033 nan 8.240 nan 0.000 0.444 63 V N 1.472 121.340 119.914 -0.076 0.000 2.295 63 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 63 V C 2.601 178.637 176.094 -0.096 0.000 1.049 63 V CA 1.821 64.087 62.300 -0.056 0.000 1.024 63 V CB -0.599 31.210 31.823 -0.022 0.000 0.648 63 V HN 0.550 nan 8.190 nan 0.000 0.447 64 E N 0.479 120.552 120.200 -0.211 0.000 2.070 64 E HA -0.344 4.006 4.350 -0.000 0.000 0.197 64 E C 2.050 178.583 176.600 -0.112 0.000 1.004 64 E CA 2.139 58.416 56.400 -0.206 0.000 0.805 64 E CB -0.178 29.331 29.700 -0.318 0.000 0.744 64 E HN 0.674 nan 8.360 nan 0.000 0.451 65 N N 0.273 118.912 118.700 -0.101 0.000 2.106 65 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 65 N C 2.107 177.572 175.510 -0.075 0.000 1.029 65 N CA 1.139 54.142 53.050 -0.078 0.000 0.848 65 N CB -0.295 38.151 38.487 -0.070 0.000 1.007 65 N HN 0.225 nan 8.380 nan 0.000 0.423 66 L N 0.231 121.412 121.223 -0.069 0.000 2.013 66 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 66 L C 2.012 178.864 176.870 -0.031 0.000 1.073 66 L CA 1.416 56.220 54.840 -0.059 0.000 0.753 66 L CB -0.313 41.709 42.059 -0.062 0.000 0.890 66 L HN 0.314 nan 8.230 nan 0.000 0.432 67 I N -0.447 120.119 120.570 -0.007 0.000 2.252 67 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 67 I C 2.380 178.483 176.117 -0.023 0.000 1.102 67 I CA 1.423 62.736 61.300 0.022 0.000 1.385 67 I CB -0.208 37.816 38.000 0.041 0.000 1.064 67 I HN 0.262 nan 8.210 nan 0.000 0.414 68 I N -0.029 120.511 120.570 -0.048 0.000 2.163 68 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 68 I C 2.385 178.437 176.117 -0.109 0.000 1.085 68 I CA 1.230 62.491 61.300 -0.065 0.000 1.347 68 I CB -0.263 37.701 38.000 -0.060 0.000 1.044 68 I HN 0.185 nan 8.210 nan 0.000 0.408 69 L N 0.616 121.757 121.223 -0.137 0.000 2.046 69 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 69 L C 2.638 179.283 176.870 -0.376 0.000 1.077 69 L CA 2.146 56.852 54.840 -0.224 0.000 0.747 69 L CB -1.303 40.636 42.059 -0.201 0.000 0.896 69 L HN 0.230 nan 8.230 nan 0.000 0.432 70 A N -0.518 122.117 122.820 -0.309 0.000 1.877 70 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 70 A C 2.087 179.515 177.584 -0.259 0.000 1.186 70 A CA 1.837 53.650 52.037 -0.373 0.000 0.620 70 A CB -0.620 18.399 19.000 0.032 0.000 0.822 70 A HN 0.524 nan 8.150 nan 0.000 0.443 71 N N 0.626 119.254 118.700 -0.120 0.000 2.223 71 N HA -0.126 4.614 4.740 -0.000 0.000 0.185 71 N C 1.269 176.722 175.510 -0.096 0.000 1.016 71 N CA 1.276 54.286 53.050 -0.065 0.000 0.863 71 N CB -0.540 37.932 38.487 -0.026 0.000 0.983 71 N HN 0.463 nan 8.380 nan 0.000 0.429 72 N N 0.740 119.348 118.700 -0.152 0.000 2.120 72 N HA -0.036 4.704 4.740 -0.000 0.000 0.188 72 N C 1.709 177.120 175.510 -0.165 0.000 1.024 72 N CA 0.785 53.750 53.050 -0.140 0.000 0.852 72 N CB -0.426 37.968 38.487 -0.154 0.000 1.003 72 N HN 0.097 nan 8.380 nan 0.000 0.424 73 S N 0.919 116.432 115.700 -0.313 0.000 2.383 73 S HA 0.080 4.550 4.470 -0.000 0.000 0.227 73 S C 1.985 176.587 174.600 0.003 0.000 1.026 73 S CA 0.421 58.450 58.200 -0.284 0.000 0.981 73 S CB -0.150 62.533 63.200 -0.863 0.000 0.818 73 S HN 0.266 nan 8.310 nan 0.000 0.472 74 L N 1.315 122.552 121.223 0.023 0.000 2.265 74 L HA -0.094 4.246 4.340 -0.000 0.000 0.215 74 L C 2.262 179.195 176.870 0.104 0.000 1.117 74 L CA 0.674 55.598 54.840 0.141 0.000 0.782 74 L CB -0.592 41.539 42.059 0.119 0.000 0.914 74 L HN 0.302 nan 8.230 nan 0.000 0.441 75 S N -0.788 114.940 115.700 0.048 0.000 2.325 75 S HA -0.043 4.427 4.470 -0.000 0.000 0.214 75 S C 1.205 175.837 174.600 0.053 0.000 1.031 75 S CA 0.241 58.466 58.200 0.041 0.000 0.972 75 S CB -0.138 63.070 63.200 0.013 0.000 0.908 75 S HN 0.376 nan 8.310 nan 0.000 0.453 81 T N 2.434 116.996 114.554 0.012 0.000 2.824 81 T HA 0.837 5.187 4.350 -0.000 0.000 0.282 81 T C -0.899 173.795 174.700 -0.010 0.000 0.993 81 T CA -0.655 61.446 62.100 0.003 0.000 0.967 81 T CB 1.979 70.846 68.868 -0.001 0.000 0.960 81 T HN 0.709 nan 8.240 nan 0.000 0.441 82 E N 2.002 122.193 120.200 -0.015 0.000 2.265 82 E HA 0.502 4.852 4.350 -0.000 0.000 0.262 82 E C -0.879 175.698 176.600 -0.038 0.000 0.889 82 E CA -0.832 55.547 56.400 -0.035 0.000 0.789 82 E CB 2.018 31.701 29.700 -0.029 0.000 1.221 82 E HN 0.842 nan 8.360 nan 0.000 0.414 83 S N 0.426 116.096 115.700 -0.049 0.000 2.568 83 S HA 0.758 5.228 4.470 -0.000 0.000 0.302 83 S C 0.841 175.408 174.600 -0.054 0.000 1.082 83 S CA -0.310 57.865 58.200 -0.042 0.000 1.009 83 S CB 1.768 64.950 63.200 -0.030 0.000 1.069 83 S HN 0.803 nan 8.310 nan 0.000 0.500 84 G N -0.193 108.582 108.800 -0.041 0.000 2.147 84 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 84 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 84 G C 0.140 175.013 174.900 -0.044 0.000 1.005 84 G CA -0.080 44.997 45.100 -0.039 0.000 0.713 84 G HN 0.967 nan 8.290 nan 0.000 0.515 85 c N 0.614 119.186 118.600 -0.046 0.000 2.370 85 c HA 0.613 5.183 4.570 -0.000 0.000 0.354 85 c C 1.141 175.210 174.090 -0.036 0.000 1.218 85 c CA -1.006 55.297 56.329 -0.044 0.000 2.154 85 c CB 1.214 43.697 42.510 -0.045 0.000 2.391 85 c HN 0.502 nan 8.230 nan 0.000 0.540 86 K N 1.759 122.139 120.400 -0.033 0.000 2.380 86 K HA 0.117 4.437 4.320 -0.000 0.000 0.267 86 K C 0.455 177.018 176.600 -0.062 0.000 0.990 86 K CA 0.210 56.471 56.287 -0.044 0.000 0.946 86 K CB 0.453 32.929 32.500 -0.040 0.000 0.937 86 K HN 0.669 nan 8.250 nan 0.000 0.491 87 E N 0.724 120.875 120.200 -0.082 0.000 2.349 87 E HA 0.009 4.359 4.350 -0.000 0.000 0.262 87 E C 1.174 177.673 176.600 -0.168 0.000 1.088 87 E CA -0.321 56.014 56.400 -0.108 0.000 0.899 87 E CB 0.863 30.496 29.700 -0.113 0.000 1.044 87 E HN 0.653 nan 8.360 nan 0.000 0.420 88 c N 1.226 119.704 118.600 -0.202 0.000 2.391 88 c HA -0.164 4.406 4.570 -0.000 0.000 0.276 88 c C 1.923 175.612 174.090 -0.669 0.000 1.217 88 c CA 0.923 57.061 56.329 -0.318 0.000 1.766 88 c CB -0.868 41.487 42.510 -0.259 0.000 2.046 88 c HN 0.756 nan 8.230 nan 0.000 0.475 89 E N 0.499 120.290 120.200 -0.682 0.000 2.511 89 E HA -0.058 4.292 4.350 -0.000 0.000 0.196 89 E C 1.694 178.036 176.600 -0.429 0.000 1.066 89 E CA 0.346 56.192 56.400 -0.923 0.000 0.871 89 E CB -0.378 29.033 29.700 -0.481 0.000 0.863 89 E HN 0.651 nan 8.360 nan 0.000 0.520 90 E N -0.146 119.886 120.200 -0.281 0.000 2.478 90 E HA 0.079 4.429 4.350 -0.000 0.000 0.194 90 E C 0.064 176.627 176.600 -0.061 0.000 1.045 90 E CA -0.062 56.264 56.400 -0.122 0.000 0.868 90 E CB 0.314 29.959 29.700 -0.091 0.000 0.885 90 E HN 0.239 nan 8.360 nan 0.000 0.505 91 L N 1.405 122.585 121.223 -0.073 0.000 2.399 91 L HA 0.195 4.535 4.340 -0.000 0.000 0.266 91 L C 0.668 177.626 176.870 0.145 0.000 1.114 91 L CA -0.452 54.408 54.840 0.034 0.000 0.804 91 L CB 0.700 42.776 42.059 0.030 0.000 1.146 91 L HN 0.020 nan 8.230 nan 0.000 0.451 92 E N 1.246 121.511 120.200 0.110 0.000 2.415 92 E HA -0.013 4.337 4.350 -0.000 0.000 0.262 92 E C -0.633 176.044 176.600 0.128 0.000 1.038 92 E CA -0.108 56.359 56.400 0.111 0.000 0.921 92 E CB 0.642 30.387 29.700 0.075 0.000 0.950 92 E HN 0.444 nan 8.360 nan 0.000 0.438 93 E N 2.830 123.073 120.200 0.071 0.000 2.227 93 E HA 0.226 4.576 4.350 -0.000 0.000 0.282 93 E C -0.712 175.887 176.600 -0.001 0.000 1.015 93 E CA -0.179 56.202 56.400 -0.031 0.000 0.823 93 E CB 1.149 30.774 29.700 -0.126 0.000 1.081 93 E HN 0.298 nan 8.360 nan 0.000 0.396 94 K N 1.666 122.070 120.400 0.008 0.000 2.466 94 K HA 0.252 4.572 4.320 -0.000 0.000 0.260 94 K C -0.623 176.000 176.600 0.037 0.000 1.011 94 K CA -1.107 55.210 56.287 0.050 0.000 0.871 94 K CB 1.253 33.822 32.500 0.115 0.000 1.404 94 K HN 0.507 nan 8.250 nan 0.000 0.450 95 N N -0.068 118.664 118.700 0.055 0.000 2.381 95 N HA 0.050 4.790 4.740 -0.000 0.000 0.254 95 N C 0.919 176.488 175.510 0.099 0.000 1.264 95 N CA -0.315 52.762 53.050 0.046 0.000 0.942 95 N CB 0.378 38.891 38.487 0.042 0.000 1.190 95 N HN 0.437 nan 8.380 nan 0.000 0.495 96 I N -1.251 119.365 120.570 0.077 0.000 2.335 96 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 96 I C 2.064 178.303 176.117 0.202 0.000 1.129 96 I CA 1.493 62.876 61.300 0.138 0.000 1.402 96 I CB -1.193 36.858 38.000 0.085 0.000 1.069 96 I HN 0.706 nan 8.210 nan 0.000 0.424 97 K N 2.080 122.560 120.400 0.133 0.000 2.025 97 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 97 K C 1.822 178.498 176.600 0.127 0.000 1.049 97 K CA 1.705 58.058 56.287 0.111 0.000 0.933 97 K CB -0.336 32.207 32.500 0.072 0.000 0.714 97 K HN 0.392 nan 8.250 nan 0.000 0.438 98 E N -0.655 119.631 120.200 0.143 0.000 2.107 98 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 98 E C 1.862 178.594 176.600 0.219 0.000 0.982 98 E CA 0.972 57.460 56.400 0.146 0.000 0.809 98 E CB -0.351 29.428 29.700 0.131 0.000 0.756 98 E HN 0.289 nan 8.360 nan 0.000 0.459 99 F N 1.601 121.630 119.950 0.131 0.000 2.091 99 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 99 F C 1.867 177.844 175.800 0.296 0.000 1.103 99 F CA 1.522 59.659 58.000 0.228 0.000 1.228 99 F CB -0.088 39.024 39.000 0.187 0.000 0.984 99 F HN -0.073 nan 8.300 nan 0.000 0.477 100 L N -0.500 120.885 121.223 0.270 0.000 2.109 100 L HA -0.159 4.180 4.340 -0.000 0.000 0.207 100 L C 2.442 179.289 176.870 -0.038 0.000 1.086 100 L CA 1.180 56.090 54.840 0.117 0.000 0.760 100 L CB -0.698 41.440 42.059 0.132 0.000 0.910 100 L HN 0.196 nan 8.230 nan 0.000 0.437 101 Q N 0.100 119.873 119.800 -0.045 0.000 2.050 101 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 101 Q C 2.241 178.029 176.000 -0.353 0.000 0.980 101 Q CA 2.218 57.902 55.803 -0.199 0.000 0.840 101 Q CB -0.195 28.467 28.738 -0.125 0.000 0.898 101 Q HN 0.269 nan 8.270 nan 0.000 0.424 102 S N -0.487 115.135 115.700 -0.129 0.000 2.447 102 S HA -0.014 4.456 4.470 -0.000 0.000 0.233 102 S C 1.422 175.867 174.600 -0.258 0.000 1.006 102 S CA 0.636 58.816 58.200 -0.032 0.000 0.957 102 S CB -0.379 62.946 63.200 0.207 0.000 0.773 102 S HN 0.494 nan 8.310 nan 0.000 0.507 103 F N 1.494 121.070 119.950 -0.623 0.000 2.163 103 F HA -0.126 4.401 4.527 -0.000 0.000 0.297 103 F C 2.144 177.600 175.800 -0.572 0.000 1.094 103 F CA 0.603 57.988 58.000 -1.025 0.000 1.290 103 F CB -0.026 38.489 39.000 -0.808 0.000 1.017 103 F HN -0.033 nan 8.300 nan 0.000 0.483 104 V N 0.282 120.099 119.914 -0.162 0.000 2.282 104 V HA -0.394 3.726 4.120 -0.000 0.000 0.249 104 V C 2.018 178.073 176.094 -0.065 0.000 1.057 104 V CA 2.512 64.718 62.300 -0.157 0.000 1.032 104 V CB -1.046 30.653 31.823 -0.207 0.000 0.645 104 V HN 0.453 nan 8.190 nan 0.000 0.447 105 H N -1.086 117.930 119.070 -0.090 0.000 2.353 105 H HA -0.114 4.442 4.556 -0.000 0.000 0.300 105 H C 2.341 177.610 175.328 -0.098 0.000 1.090 105 H CA 1.690 57.692 56.048 -0.076 0.000 1.327 105 H CB 0.091 29.823 29.762 -0.049 0.000 1.383 105 H HN 0.362 nan 8.280 nan 0.000 0.508 106 I N 0.634 121.178 120.570 -0.044 0.000 2.394 106 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 106 I C 1.755 177.846 176.117 -0.043 0.000 1.136 106 I CA 0.713 61.974 61.300 -0.065 0.000 1.425 106 I CB 0.056 37.947 38.000 -0.182 0.000 1.079 106 I HN 0.074 nan 8.210 nan 0.000 0.425 107 V N 0.930 120.780 119.914 -0.105 0.000 2.515 107 V HA -0.278 3.842 4.120 -0.000 0.000 0.250 107 V C 2.319 178.330 176.094 -0.138 0.000 1.058 107 V CA 1.773 63.955 62.300 -0.197 0.000 1.064 107 V CB -0.710 31.076 31.823 -0.061 0.000 0.675 107 V HN 0.512 nan 8.190 nan 0.000 0.461 108 Q N -0.789 118.984 119.800 -0.045 0.000 2.167 108 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 108 Q C 2.225 178.191 176.000 -0.056 0.000 0.970 108 Q CA 1.830 57.618 55.803 -0.024 0.000 0.855 108 Q CB -0.234 28.518 28.738 0.023 0.000 0.911 108 Q HN 0.670 nan 8.270 nan 0.000 0.438 109 M N -0.276 119.281 119.600 -0.073 0.000 2.175 109 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 109 M C 1.270 177.432 176.300 -0.230 0.000 1.063 109 M CA 1.476 56.695 55.300 -0.135 0.000 1.119 109 M CB 0.066 32.580 32.600 -0.143 0.000 1.377 109 M HN 0.115 nan 8.290 nan 0.000 0.415 110 F N 0.547 120.258 119.950 -0.399 0.000 2.234 110 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 110 F C 1.993 177.574 175.800 -0.364 0.000 1.087 110 F CA 1.295 58.974 58.000 -0.536 0.000 1.340 110 F CB -0.308 37.939 39.000 -1.256 0.000 1.031 110 F HN 0.129 nan 8.300 nan 0.000 0.500 111 I N 0.018 120.518 120.570 -0.117 0.000 2.252 111 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 111 I C 2.493 178.621 176.117 0.019 0.000 1.102 111 I CA 1.363 62.687 61.300 0.039 0.000 1.385 111 I CB -0.569 37.475 38.000 0.073 0.000 1.064 111 I HN 0.239 nan 8.210 nan 0.000 0.414 112 N N 0.977 119.656 118.700 -0.035 0.000 2.289 112 N HA -0.178 4.562 4.740 -0.000 0.000 0.184 112 N C 1.617 177.098 175.510 -0.047 0.000 1.016 112 N CA 2.029 55.056 53.050 -0.038 0.000 0.872 112 N CB 0.095 38.549 38.487 -0.055 0.000 0.973 112 N HN 0.436 nan 8.380 nan 0.000 0.433 113 T N -3.248 111.255 114.554 -0.085 0.000 3.054 113 T HA 0.261 4.611 4.350 -0.000 0.000 0.255 113 T C 0.924 175.608 174.700 -0.026 0.000 1.035 113 T CA -0.482 61.561 62.100 -0.094 0.000 0.941 113 T CB 0.246 68.988 68.868 -0.210 0.000 1.026 113 T HN -0.099 nan 8.240 nan 0.000 0.533 114 S N 0.000 115.728 115.700 0.047 0.000 2.498 114 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 114 S CA 0.000 58.279 58.200 0.131 0.000 1.107 114 S CB 0.000 63.331 63.200 0.219 0.000 0.593 114 S HN 0.000 nan 8.310 nan 0.000 0.517