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 1mf4_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIQ cTVPSXRSWA DFADYGcYcG KGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYNEAENISG cRPYFKTYSY EcTQGTLTcK GDNNAcAASV cDcDRLAAIc DATA SEQUENCE FAGAPYNDAN YNIDLKARcN 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 0.000 175.474 175.510 -0.060 0.000 1.280 1 N CA 0.000 52.961 53.050 -0.149 0.000 0.885 1 N CB 0.000 38.438 38.487 -0.081 0.000 1.341 2 L N -0.271 120.918 121.223 -0.057 0.000 2.079 2 L HA 0.005 4.307 4.340 -0.064 0.000 0.210 2 L C 2.006 178.873 176.870 -0.004 0.000 1.081 2 L CA 1.731 56.566 54.840 -0.009 0.000 0.752 2 L CB -1.406 40.587 42.059 -0.110 0.000 0.896 2 L HN 0.748 nan 8.230 nan 0.000 0.433 3 Y N 0.277 120.504 120.300 -0.122 0.000 2.165 3 Y HA -0.310 4.201 4.550 -0.066 0.000 0.286 3 Y C 2.579 178.412 175.900 -0.112 0.000 1.155 3 Y CA 1.930 59.944 58.100 -0.144 0.000 1.164 3 Y CB -0.157 38.242 38.460 -0.101 0.000 0.978 3 Y HN 0.315 nan 8.280 nan 0.000 0.513 4 Q N -1.353 118.385 119.800 -0.102 0.000 2.119 4 Q HA -0.156 4.145 4.340 -0.064 0.000 0.201 4 Q C 2.083 177.992 176.000 -0.152 0.000 0.972 4 Q CA 1.443 57.136 55.803 -0.183 0.000 0.847 4 Q CB -0.409 28.109 28.738 -0.365 0.000 0.903 4 Q HN 0.536 nan 8.270 nan 0.000 0.433 5 F N 2.222 122.050 119.950 -0.203 0.000 2.134 5 F HA -0.159 4.332 4.527 -0.058 0.000 0.299 5 F C 2.148 177.816 175.800 -0.221 0.000 1.097 5 F CA 1.339 59.238 58.000 -0.168 0.000 1.264 5 F CB -0.201 38.752 39.000 -0.079 0.000 1.001 5 F HN -0.131 nan 8.300 nan 0.000 0.479 6 K N 0.487 120.687 120.400 -0.333 0.000 2.063 6 K HA -0.228 4.053 4.320 -0.064 0.000 0.208 6 K C 1.862 178.227 176.600 -0.392 0.000 1.048 6 K CA 1.749 57.744 56.287 -0.487 0.000 0.928 6 K CB -0.530 31.554 32.500 -0.693 0.000 0.713 6 K HN 0.349 nan 8.250 nan 0.000 0.442 7 N N 0.499 118.978 118.700 -0.368 0.000 2.188 7 N HA -0.118 4.583 4.740 -0.064 0.000 0.184 7 N C 1.976 177.428 175.510 -0.098 0.000 1.018 7 N CA 1.272 54.188 53.050 -0.223 0.000 0.858 7 N CB -0.095 38.278 38.487 -0.191 0.000 0.989 7 N HN 0.319 nan 8.380 nan 0.000 0.426 8 M N 0.603 120.133 119.600 -0.117 0.000 2.117 8 M HA -0.129 4.312 4.480 -0.064 0.000 0.262 8 M C 2.078 178.276 176.300 -0.171 0.000 1.065 8 M CA 1.375 56.623 55.300 -0.087 0.000 1.114 8 M CB -0.332 32.204 32.600 -0.107 0.000 1.361 8 M HN 0.082 nan 8.290 nan 0.000 0.408 9 I N -0.112 120.271 120.570 -0.312 0.000 2.179 9 I HA -0.309 3.822 4.170 -0.064 0.000 0.242 9 I C 2.415 178.449 176.117 -0.138 0.000 1.088 9 I CA 1.412 62.526 61.300 -0.311 0.000 1.357 9 I CB -0.475 37.269 38.000 -0.427 0.000 1.051 9 I HN 0.370 nan 8.210 nan 0.000 0.409 10 Q N -0.153 119.591 119.800 -0.092 0.000 2.234 10 Q HA -0.247 4.055 4.340 -0.064 0.000 0.206 10 Q C 2.505 178.493 176.000 -0.020 0.000 0.980 10 Q CA 1.854 57.644 55.803 -0.022 0.000 0.869 10 Q CB -0.294 28.427 28.738 -0.028 0.000 0.912 10 Q HN 0.776 nan 8.270 nan 0.000 0.436 11 c N -1.070 117.510 118.600 -0.033 0.000 2.512 11 c HA 0.113 4.645 4.570 -0.064 0.000 0.276 11 c C 2.577 176.657 174.090 -0.016 0.000 1.368 11 c CA 0.726 57.048 56.329 -0.011 0.000 1.755 11 c CB -0.746 41.772 42.510 0.013 0.000 2.008 11 c HN 0.542 nan 8.230 nan 0.000 0.511 12 T N -1.703 112.827 114.554 -0.039 0.000 3.014 12 T HA 0.247 4.559 4.350 -0.064 0.000 0.250 12 T C 0.481 175.169 174.700 -0.019 0.000 1.060 12 T CA 0.657 62.736 62.100 -0.035 0.000 1.040 12 T CB -0.090 68.741 68.868 -0.062 0.000 0.971 12 T HN 0.373 nan 8.240 nan 0.000 0.497 13 V N 3.356 123.260 119.914 -0.016 0.000 2.405 13 V HA 0.346 4.428 4.120 -0.064 0.000 0.253 13 V C -1.845 174.275 176.094 0.044 0.000 0.963 13 V CA -1.502 60.817 62.300 0.031 0.000 1.003 13 V CB 1.069 32.935 31.823 0.072 0.000 1.251 13 V HN 0.188 nan 8.190 nan 0.000 0.520 14 P HA -0.045 nan 4.420 nan 0.000 0.229 14 P C 0.962 178.272 177.300 0.017 0.000 1.160 14 P CA 0.716 63.828 63.100 0.022 0.000 0.777 14 P CB 0.371 32.078 31.700 0.011 0.000 0.814 18 S N 1.030 116.677 115.700 -0.089 0.000 2.572 18 S HA 0.064 4.496 4.470 -0.064 0.000 0.279 18 S C 1.234 175.861 174.600 0.045 0.000 1.341 18 S CA -0.412 57.758 58.200 -0.050 0.000 1.043 18 S CB 0.218 63.296 63.200 -0.203 0.000 0.887 18 S HN 0.724 nan 8.310 nan 0.000 0.516 19 W N 3.925 125.273 121.300 0.080 0.000 2.392 19 W HA -0.055 4.592 4.660 -0.021 0.000 0.279 19 W C 1.535 178.163 176.519 0.181 0.000 1.225 19 W CA 0.870 58.316 57.345 0.167 0.000 1.233 19 W CB -1.468 28.013 29.460 0.035 0.000 1.122 19 W HN 0.792 nan 8.180 nan 0.000 0.561 20 A N 1.710 124.116 122.820 -0.690 0.000 2.070 20 A HA -0.217 4.065 4.320 -0.064 0.000 0.220 20 A C 1.609 179.065 177.584 -0.213 0.000 1.159 20 A CA 2.030 53.621 52.037 -0.743 0.000 0.656 20 A CB -0.846 17.595 19.000 -0.932 0.000 0.800 20 A HN 0.175 nan 8.150 nan 0.000 0.453 21 D N -0.931 119.300 120.400 -0.281 0.000 2.264 21 D HA -0.077 4.525 4.640 -0.064 0.000 0.208 21 D C 0.874 177.060 176.300 -0.189 0.000 0.966 21 D CA 1.004 54.774 54.000 -0.383 0.000 0.864 21 D CB -0.277 40.018 40.800 -0.841 0.000 0.933 21 D HN 0.587 nan 8.370 nan 0.000 0.499 22 F N -0.134 119.877 119.950 0.101 0.000 2.727 22 F HA 0.327 4.819 4.527 -0.057 0.000 0.302 22 F C 2.068 177.960 175.800 0.153 0.000 1.097 22 F CA -0.195 57.831 58.000 0.043 0.000 1.330 22 F CB 0.042 38.980 39.000 -0.104 0.000 1.084 22 F HN -0.127 nan 8.300 nan 0.000 0.578 23 A N -0.955 122.065 122.820 0.333 0.000 2.218 23 A HA 0.053 4.335 4.320 -0.064 0.000 0.209 23 A C 0.185 177.897 177.584 0.213 0.000 1.168 23 A CA 0.901 53.120 52.037 0.303 0.000 0.804 23 A CB -0.171 19.006 19.000 0.295 0.000 0.834 23 A HN 0.195 nan 8.150 nan 0.000 0.482 24 D N -1.687 118.827 120.400 0.190 0.000 2.752 24 D HA 0.285 4.887 4.640 -0.064 0.000 0.242 24 D C -1.608 174.672 176.300 -0.033 0.000 1.295 24 D CA -0.220 53.783 54.000 0.005 0.000 0.846 24 D CB -0.153 40.540 40.800 -0.178 0.000 1.454 24 D HN 0.143 nan 8.370 nan 0.000 0.535 25 Y N 2.057 122.330 120.300 -0.046 0.000 2.457 25 Y HA 0.539 5.047 4.550 -0.070 0.000 0.343 25 Y C 0.728 176.597 175.900 -0.051 0.000 0.994 25 Y CA 0.577 58.642 58.100 -0.059 0.000 1.031 25 Y CB 1.673 40.107 38.460 -0.044 0.000 1.246 25 Y HN 0.488 nan 8.280 nan 0.000 0.449 26 G N 2.452 111.038 108.800 -0.356 0.000 2.598 26 G HA2 -0.320 3.601 3.960 -0.064 0.000 0.269 26 G HA3 -0.320 3.601 3.960 -0.064 0.000 0.269 26 G C 0.697 175.556 174.900 -0.069 0.000 1.289 26 G CA 0.016 45.009 45.100 -0.178 0.000 0.926 26 G HN 0.982 nan 8.290 nan 0.000 0.567 27 c N -1.125 117.466 118.600 -0.014 0.000 2.563 27 c HA 0.369 4.900 4.570 -0.064 0.000 0.268 27 c C 1.992 175.858 174.090 -0.373 0.000 1.365 27 c CA 1.368 57.585 56.329 -0.187 0.000 1.754 27 c CB -1.195 41.179 42.510 -0.226 0.000 1.932 27 c HN 0.497 nan 8.230 nan 0.000 0.536 28 Y N -1.678 118.671 120.300 0.081 0.000 2.467 28 Y HA 0.237 4.748 4.550 -0.065 0.000 0.259 28 Y C 1.450 177.440 175.900 0.149 0.000 1.084 28 Y CA -0.266 57.898 58.100 0.108 0.000 1.275 28 Y CB -0.184 38.342 38.460 0.109 0.000 1.208 28 Y HN 0.066 nan 8.280 nan 0.000 0.511 29 c N 2.050 120.828 118.600 0.297 0.000 2.492 29 c HA 0.556 5.088 4.570 -0.064 0.000 0.362 29 c C 1.483 175.715 174.090 0.236 0.000 1.207 29 c CA 0.708 57.210 56.329 0.288 0.000 1.626 29 c CB -1.092 41.586 42.510 0.280 0.000 2.239 29 c HN 0.929 nan 8.230 nan 0.000 0.547 30 G N 3.689 112.636 108.800 0.245 0.000 2.882 30 G HA2 -0.187 3.734 3.960 -0.064 0.000 0.198 30 G HA3 -0.187 3.734 3.960 -0.064 0.000 0.198 30 G C 0.619 175.630 174.900 0.185 0.000 1.977 30 G CA 0.423 45.650 45.100 0.212 0.000 1.541 30 G HN 0.560 nan 8.290 nan 0.000 0.567 31 K N 0.484 120.962 120.400 0.130 0.000 2.557 31 K HA 0.516 4.797 4.320 -0.064 0.000 0.246 31 K C 1.419 178.063 176.600 0.073 0.000 1.206 31 K CA 0.945 57.300 56.287 0.113 0.000 0.820 31 K CB -0.357 32.184 32.500 0.068 0.000 1.588 31 K HN 1.313 nan 8.250 nan 0.000 0.409 32 G N 0.129 108.931 108.800 0.002 0.000 2.572 32 G HA2 0.080 4.001 3.960 -0.064 0.000 0.254 32 G HA3 0.080 4.001 3.960 -0.064 0.000 0.254 32 G C 0.314 175.137 174.900 -0.128 0.000 0.688 32 G CA 0.504 45.547 45.100 -0.094 0.000 1.025 32 G HN 0.577 nan 8.290 nan 0.000 0.313 33 G N 0.542 109.232 108.800 -0.182 0.000 4.988 33 G HA2 0.627 4.548 3.960 -0.064 0.000 0.227 33 G HA3 0.627 4.548 3.960 -0.064 0.000 0.227 33 G C -0.069 174.721 174.900 -0.184 0.000 0.955 33 G CA 0.736 45.760 45.100 -0.127 0.000 0.784 33 G HN 1.569 nan 8.290 nan 0.000 0.537 34 S N -1.005 114.382 115.700 -0.521 0.000 2.588 34 S HA 0.908 5.340 4.470 -0.064 0.000 0.269 34 S C 0.280 174.754 174.600 -0.209 0.000 1.157 34 S CA 0.281 58.354 58.200 -0.211 0.000 0.824 34 S CB 1.908 65.049 63.200 -0.099 0.000 1.126 34 S HN 2.076 nan 8.310 nan 0.000 0.464 35 G N 0.719 109.540 108.800 0.035 0.000 2.681 35 G HA2 -0.022 3.899 3.960 -0.064 0.000 0.220 35 G HA3 -0.022 3.899 3.960 -0.064 0.000 0.220 35 G C -0.325 174.695 174.900 0.200 0.000 1.353 35 G CA -0.341 44.800 45.100 0.068 0.000 0.872 35 G HN 1.477 nan 8.290 nan 0.000 0.557 36 T N 3.835 118.471 114.554 0.136 0.000 2.761 36 T HA 0.523 4.835 4.350 -0.064 0.000 0.296 36 T C -2.006 172.814 174.700 0.200 0.000 0.934 36 T CA -0.171 62.017 62.100 0.146 0.000 1.091 36 T CB 1.181 70.092 68.868 0.073 0.000 0.896 36 T HN 0.530 nan 8.240 nan 0.000 0.515 37 P HA 0.022 nan 4.420 nan 0.000 0.264 37 P C 1.127 178.502 177.300 0.125 0.000 1.193 37 P CA -0.202 63.035 63.100 0.229 0.000 0.763 37 P CB 0.426 32.172 31.700 0.077 0.000 0.810 38 V N -0.227 119.751 119.914 0.108 0.000 3.129 38 V HA 0.055 4.137 4.120 -0.064 0.000 0.259 38 V C 0.478 176.600 176.094 0.046 0.000 1.116 38 V CA 1.471 63.796 62.300 0.043 0.000 1.127 38 V CB -0.946 30.864 31.823 -0.023 0.000 0.742 38 V HN 0.609 nan 8.190 nan 0.000 0.474 39 D N -2.739 117.712 120.400 0.084 0.000 2.851 39 D HA 0.128 4.730 4.640 -0.064 0.000 0.339 39 D C 0.316 176.668 176.300 0.086 0.000 1.347 39 D CA -0.059 53.989 54.000 0.080 0.000 0.888 39 D CB 0.106 40.958 40.800 0.087 0.000 1.431 39 D HN -0.118 nan 8.370 nan 0.000 0.509 40 D N -0.606 119.835 120.400 0.069 0.000 2.117 40 D HA -0.089 4.513 4.640 -0.064 0.000 0.197 40 D C 1.918 178.258 176.300 0.066 0.000 0.987 40 D CA 1.019 55.054 54.000 0.058 0.000 0.829 40 D CB 0.057 40.886 40.800 0.049 0.000 0.961 40 D HN 0.250 nan 8.370 nan 0.000 0.460 41 L N 1.450 122.700 121.223 0.046 0.000 2.046 41 L HA -0.164 4.137 4.340 -0.064 0.000 0.208 41 L C 1.693 178.592 176.870 0.047 0.000 1.077 41 L CA 1.856 56.677 54.840 -0.032 0.000 0.747 41 L CB -0.694 41.182 42.059 -0.306 0.000 0.896 41 L HN -0.181 nan 8.230 nan 0.000 0.432 42 D N -0.529 119.973 120.400 0.170 0.000 2.144 42 D HA -0.180 4.421 4.640 -0.064 0.000 0.199 42 D C 2.314 178.701 176.300 0.145 0.000 0.984 42 D CA 1.101 55.245 54.000 0.239 0.000 0.834 42 D CB 0.036 40.998 40.800 0.270 0.000 0.955 42 D HN 0.337 nan 8.370 nan 0.000 0.465 43 R N -0.595 119.953 120.500 0.079 0.000 2.120 43 R HA -0.062 4.239 4.340 -0.064 0.000 0.234 43 R C 2.559 178.880 176.300 0.035 0.000 1.123 43 R CA 0.955 57.057 56.100 0.004 0.000 0.975 43 R CB -0.462 29.843 30.300 0.007 0.000 0.866 43 R HN 0.281 nan 8.270 nan 0.000 0.446 44 c N -0.285 118.385 118.600 0.116 0.000 2.413 44 c HA -0.159 4.372 4.570 -0.064 0.000 0.276 44 c C 2.879 177.115 174.090 0.244 0.000 1.236 44 c CA 0.408 56.854 56.329 0.195 0.000 1.735 44 c CB -0.748 41.981 42.510 0.365 0.000 2.031 44 c HN 0.628 nan 8.230 nan 0.000 0.474 45 c N -0.334 118.439 118.600 0.288 0.000 2.440 45 c HA -0.129 4.403 4.570 -0.064 0.000 0.278 45 c C 2.755 176.959 174.090 0.190 0.000 1.295 45 c CA 1.019 57.542 56.329 0.323 0.000 1.738 45 c CB -1.561 41.164 42.510 0.359 0.000 1.987 45 c HN 0.691 nan 8.230 nan 0.000 0.492 46 Q N 0.625 120.414 119.800 -0.019 0.000 2.084 46 Q HA -0.201 4.101 4.340 -0.064 0.000 0.202 46 Q C 2.039 177.957 176.000 -0.137 0.000 0.978 46 Q CA 2.066 57.663 55.803 -0.345 0.000 0.844 46 Q CB -0.202 28.013 28.738 -0.872 0.000 0.898 46 Q HN 0.602 nan 8.270 nan 0.000 0.426 47 T N 0.183 114.698 114.554 -0.064 0.000 2.746 47 T HA -0.189 4.122 4.350 -0.064 0.000 0.267 47 T C 1.551 176.240 174.700 -0.018 0.000 1.039 47 T CA 1.350 63.429 62.100 -0.035 0.000 1.142 47 T CB -0.417 68.445 68.868 -0.011 0.000 0.866 47 T HN 0.467 nan 8.240 nan 0.000 0.444 48 H N 0.964 119.973 119.070 -0.103 0.000 2.321 48 H HA -0.110 4.408 4.556 -0.063 0.000 0.300 48 H C 1.780 176.948 175.328 -0.266 0.000 1.087 48 H CA 1.676 57.591 56.048 -0.223 0.000 1.319 48 H CB -0.012 29.601 29.762 -0.249 0.000 1.379 48 H HN 0.247 nan 8.280 nan 0.000 0.501 49 D N 0.398 120.713 120.400 -0.142 0.000 2.104 49 D HA -0.143 4.459 4.640 -0.064 0.000 0.194 49 D C 1.956 178.229 176.300 -0.045 0.000 0.994 49 D CA 0.853 54.796 54.000 -0.095 0.000 0.830 49 D CB -0.455 40.425 40.800 0.134 0.000 0.959 49 D HN 0.368 nan 8.370 nan 0.000 0.452 50 N N -0.035 118.648 118.700 -0.028 0.000 2.166 50 N HA -0.123 4.579 4.740 -0.064 0.000 0.186 50 N C 1.861 177.365 175.510 -0.011 0.000 1.019 50 N CA 0.455 53.501 53.050 -0.006 0.000 0.856 50 N CB -0.727 37.747 38.487 -0.022 0.000 0.993 50 N HN 0.233 nan 8.380 nan 0.000 0.426 51 c N 0.030 118.596 118.600 -0.056 0.000 2.440 51 c HA -0.061 4.471 4.570 -0.064 0.000 0.278 51 c C 2.325 176.455 174.090 0.066 0.000 1.295 51 c CA 0.272 56.584 56.329 -0.028 0.000 1.738 51 c CB -1.338 41.130 42.510 -0.070 0.000 1.987 51 c HN 0.356 nan 8.230 nan 0.000 0.492 52 Y N 1.825 122.004 120.300 -0.202 0.000 2.200 52 Y HA -0.063 4.449 4.550 -0.064 0.000 0.290 52 Y C 2.481 178.344 175.900 -0.061 0.000 1.137 52 Y CA 1.498 59.510 58.100 -0.146 0.000 1.163 52 Y CB -1.054 37.317 38.460 -0.149 0.000 0.988 52 Y HN 0.408 nan 8.280 nan 0.000 0.518 53 N N 0.191 118.967 118.700 0.126 0.000 2.149 53 N HA -0.148 4.554 4.740 -0.064 0.000 0.188 53 N C 1.716 177.249 175.510 0.039 0.000 1.019 53 N CA 1.167 54.260 53.050 0.071 0.000 0.857 53 N CB -0.172 38.351 38.487 0.060 0.000 0.997 53 N HN 0.376 nan 8.380 nan 0.000 0.426 54 E N 0.874 121.093 120.200 0.032 0.000 2.046 54 E HA -0.002 4.310 4.350 -0.064 0.000 0.190 54 E C 1.923 178.526 176.600 0.005 0.000 0.982 54 E CA 0.732 57.141 56.400 0.015 0.000 0.800 54 E CB -0.329 29.376 29.700 0.009 0.000 0.756 54 E HN 0.301 nan 8.360 nan 0.000 0.449 55 A N 1.398 124.219 122.820 0.002 0.000 1.978 55 A HA -0.222 4.060 4.320 -0.064 0.000 0.220 55 A C 1.955 179.522 177.584 -0.028 0.000 1.170 55 A CA 1.623 53.646 52.037 -0.023 0.000 0.636 55 A CB -0.537 18.428 19.000 -0.058 0.000 0.810 55 A HN 0.212 nan 8.150 nan 0.000 0.448 56 E N 0.012 120.199 120.200 -0.022 0.000 2.333 56 E HA -0.151 4.161 4.350 -0.064 0.000 0.198 56 E C 1.216 177.810 176.600 -0.009 0.000 1.007 56 E CA 0.781 57.170 56.400 -0.018 0.000 0.845 56 E CB -0.130 29.566 29.700 -0.008 0.000 0.766 56 E HN 0.539 nan 8.360 nan 0.000 0.507 57 N N 0.294 118.992 118.700 -0.005 0.000 2.459 57 N HA -0.028 4.673 4.740 -0.064 0.000 0.181 57 N C 0.220 175.727 175.510 -0.005 0.000 1.046 57 N CA 0.583 53.632 53.050 -0.003 0.000 0.904 57 N CB 0.099 38.585 38.487 -0.000 0.000 0.964 57 N HN 0.174 nan 8.380 nan 0.000 0.444 58 I N 0.693 121.258 120.570 -0.008 0.000 2.496 58 I HA -0.026 4.105 4.170 -0.064 0.000 0.285 58 I C 0.801 176.914 176.117 -0.006 0.000 1.080 58 I CA -0.273 61.023 61.300 -0.007 0.000 1.404 58 I CB 0.748 38.743 38.000 -0.008 0.000 1.403 58 I HN -0.088 nan 8.210 nan 0.000 0.539 59 S N 5.246 120.943 115.700 -0.005 0.000 2.629 59 S HA 0.142 4.573 4.470 -0.064 0.000 0.302 59 S C 1.192 175.789 174.600 -0.004 0.000 1.244 59 S CA 0.617 58.815 58.200 -0.005 0.000 1.098 59 S CB -0.339 62.858 63.200 -0.004 0.000 0.858 59 S HN 1.101 nan 8.310 nan 0.000 0.502 60 G N 3.356 112.153 108.800 -0.006 0.000 2.153 60 G HA2 -0.267 3.655 3.960 -0.064 0.000 0.252 60 G HA3 -0.267 3.655 3.960 -0.064 0.000 0.252 60 G C 0.334 175.235 174.900 0.000 0.000 0.994 60 G CA 0.147 45.244 45.100 -0.005 0.000 0.698 60 G HN 1.046 nan 8.290 nan 0.000 0.521 61 c N 1.371 119.969 118.600 -0.002 0.000 2.246 61 c HA 0.758 5.290 4.570 -0.064 0.000 0.329 61 c C 0.808 174.893 174.090 -0.007 0.000 1.221 61 c CA -0.896 55.430 56.329 -0.004 0.000 1.697 61 c CB -0.436 42.065 42.510 -0.015 0.000 2.312 61 c HN 0.417 nan 8.230 nan 0.000 0.509 62 R N 6.055 126.567 120.500 0.019 0.000 2.352 62 R HA 0.250 4.551 4.340 -0.064 0.000 0.304 62 R C -2.099 174.209 176.300 0.014 0.000 1.104 62 R CA -1.348 54.787 56.100 0.058 0.000 0.991 62 R CB 1.188 31.596 30.300 0.180 0.000 1.140 62 R HN 0.475 nan 8.270 nan 0.000 0.540 63 P HA -0.219 nan 4.420 nan 0.000 0.216 63 P C 0.618 177.739 177.300 -0.298 0.000 1.154 63 P CA 1.396 64.214 63.100 -0.470 0.000 0.865 63 P CB 0.109 31.087 31.700 -1.204 0.000 0.789 64 Y N -2.511 117.535 120.300 -0.423 0.000 2.333 64 Y HA -0.083 4.430 4.550 -0.062 0.000 0.290 64 Y C 1.913 177.447 175.900 -0.609 0.000 1.144 64 Y CA 0.903 58.695 58.100 -0.513 0.000 1.228 64 Y CB -1.050 36.932 38.460 -0.797 0.000 0.985 64 Y HN -0.005 nan 8.280 nan 0.000 0.542 65 F N -1.101 118.908 119.950 0.098 0.000 2.727 65 F HA 0.229 4.719 4.527 -0.063 0.000 0.302 65 F C 0.955 176.748 175.800 -0.010 0.000 1.107 65 F CA -0.557 57.468 58.000 0.042 0.000 1.277 65 F CB 0.023 39.042 39.000 0.033 0.000 1.079 65 F HN -0.393 nan 8.300 nan 0.000 0.594 66 K N 1.533 122.004 120.400 0.118 0.000 2.379 66 K HA 0.163 4.444 4.320 -0.064 0.000 0.284 66 K C -0.321 176.266 176.600 -0.021 0.000 1.044 66 K CA 0.331 56.657 56.287 0.063 0.000 0.974 66 K CB 0.322 32.858 32.500 0.060 0.000 0.962 66 K HN -0.090 nan 8.250 nan 0.000 0.474 67 T N 6.063 120.601 114.554 -0.027 0.000 2.749 67 T HA 0.260 4.571 4.350 -0.064 0.000 0.295 67 T C -0.659 174.020 174.700 -0.035 0.000 0.936 67 T CA -0.221 61.810 62.100 -0.114 0.000 1.060 67 T CB -0.192 68.656 68.868 -0.034 0.000 0.904 67 T HN 0.485 nan 8.240 nan 0.000 0.500 68 Y N 0.723 121.076 120.300 0.088 0.000 2.654 68 Y HA 0.810 5.321 4.550 -0.065 0.000 0.327 68 Y C 0.329 176.331 175.900 0.170 0.000 1.122 68 Y CA -2.004 56.153 58.100 0.094 0.000 1.227 68 Y CB 0.573 39.065 38.460 0.054 0.000 1.370 68 Y HN 0.430 nan 8.280 nan 0.000 0.528 69 S N 1.132 117.103 115.700 0.452 0.000 2.449 69 S HA 0.701 5.133 4.470 -0.064 0.000 0.310 69 S C -1.494 173.357 174.600 0.418 0.000 1.096 69 S CA -0.378 58.026 58.200 0.340 0.000 1.095 69 S CB -0.366 62.936 63.200 0.171 0.000 1.007 69 S HN 0.808 nan 8.310 nan 0.000 0.474 70 Y N 1.314 121.724 120.300 0.183 0.000 2.689 70 Y HA 0.767 5.278 4.550 -0.065 0.000 0.333 70 Y C -1.240 174.710 175.900 0.083 0.000 1.208 70 Y CA -1.146 57.029 58.100 0.124 0.000 1.055 70 Y CB 0.786 39.350 38.460 0.174 0.000 1.304 70 Y HN 0.605 nan 8.280 nan 0.000 0.455 71 E N 0.823 120.965 120.200 -0.097 0.000 2.331 71 E HA 0.669 4.981 4.350 -0.064 0.000 0.275 71 E C -2.141 174.441 176.600 -0.031 0.000 0.895 71 E CA -0.839 55.447 56.400 -0.190 0.000 0.753 71 E CB 2.210 31.857 29.700 -0.088 0.000 1.216 71 E HN 0.884 nan 8.360 nan 0.000 0.434 72 c N 3.334 121.897 118.600 -0.061 0.000 2.455 72 c HA 0.656 5.188 4.570 -0.064 0.000 0.321 72 c C -1.131 172.951 174.090 -0.014 0.000 1.102 72 c CA -0.111 56.229 56.329 0.017 0.000 1.413 72 c CB 0.034 42.584 42.510 0.068 0.000 1.952 72 c HN 0.690 nan 8.230 nan 0.000 0.428 73 T N 0.719 115.268 114.554 -0.008 0.000 2.982 73 T HA 0.475 4.787 4.350 -0.064 0.000 0.321 73 T C -0.527 174.170 174.700 -0.005 0.000 1.229 73 T CA -0.562 61.531 62.100 -0.012 0.000 1.044 73 T CB 1.343 70.200 68.868 -0.018 0.000 1.184 73 T HN 0.605 nan 8.240 nan 0.000 0.477 74 Q N 0.567 120.364 119.800 -0.005 0.000 2.453 74 Q HA -0.235 4.066 4.340 -0.064 0.000 0.294 74 Q C 1.186 177.185 176.000 -0.001 0.000 1.295 74 Q CA 1.140 56.941 55.803 -0.003 0.000 0.853 74 Q CB -1.896 26.840 28.738 -0.004 0.000 1.193 74 Q HN 1.933 nan 8.270 nan 0.000 0.461 75 G N -1.512 107.288 108.800 -0.000 0.000 2.162 75 G HA2 -0.310 3.612 3.960 -0.064 0.000 0.260 75 G HA3 -0.310 3.612 3.960 -0.064 0.000 0.260 75 G C 0.099 175.000 174.900 0.001 0.000 0.976 75 G CA 0.516 45.617 45.100 0.000 0.000 0.655 75 G HN 0.354 nan 8.290 nan 0.000 0.533 76 T N 0.435 114.991 114.554 0.003 0.000 2.824 76 T HA 0.607 4.919 4.350 -0.064 0.000 0.282 76 T C -0.711 173.999 174.700 0.017 0.000 0.993 76 T CA -0.428 61.675 62.100 0.006 0.000 0.967 76 T CB 2.145 71.015 68.868 0.003 0.000 0.960 76 T HN 0.596 nan 8.240 nan 0.000 0.441 77 L N 3.588 124.824 121.223 0.021 0.000 2.313 77 L HA 0.748 5.050 4.340 -0.064 0.000 0.283 77 L C -0.552 176.344 176.870 0.044 0.000 1.013 77 L CA 0.195 55.066 54.840 0.050 0.000 0.816 77 L CB 1.581 43.663 42.059 0.038 0.000 1.236 77 L HN 0.630 nan 8.230 nan 0.000 0.419 78 T N 3.662 118.261 114.554 0.074 0.000 2.916 78 T HA 0.372 4.684 4.350 -0.064 0.000 0.298 78 T C -0.988 173.766 174.700 0.090 0.000 1.031 78 T CA -0.342 61.790 62.100 0.054 0.000 0.993 78 T CB 1.028 69.915 68.868 0.032 0.000 1.045 78 T HN 0.612 nan 8.240 nan 0.000 0.454 79 c N 3.972 122.597 118.600 0.041 0.000 2.347 79 c HA 0.427 4.959 4.570 -0.064 0.000 0.353 79 c C 0.948 175.061 174.090 0.040 0.000 1.273 79 c CA -0.917 55.434 56.329 0.035 0.000 1.861 79 c CB -0.585 41.890 42.510 -0.057 0.000 2.420 79 c HN 0.793 nan 8.230 nan 0.000 0.542 80 K N 1.728 122.169 120.400 0.069 0.000 2.138 80 K HA 0.305 4.587 4.320 -0.064 0.000 0.251 80 K C 1.388 178.011 176.600 0.037 0.000 1.015 80 K CA -0.027 56.290 56.287 0.049 0.000 0.917 80 K CB 0.572 33.105 32.500 0.056 0.000 1.021 80 K HN 0.868 nan 8.250 nan 0.000 0.485 81 G N 1.129 109.945 108.800 0.027 0.000 2.509 81 G HA2 -0.178 3.744 3.960 -0.064 0.000 0.218 81 G HA3 -0.178 3.744 3.960 -0.064 0.000 0.218 81 G C 0.419 175.334 174.900 0.026 0.000 1.124 81 G CA 0.492 45.604 45.100 0.021 0.000 0.776 81 G HN 0.758 nan 8.290 nan 0.000 0.547 82 D N 0.635 121.056 120.400 0.035 0.000 2.690 82 D HA 0.056 4.658 4.640 -0.064 0.000 0.236 82 D C -0.192 176.138 176.300 0.050 0.000 1.218 82 D CA -0.475 53.548 54.000 0.037 0.000 0.829 82 D CB -0.376 40.446 40.800 0.036 0.000 1.009 82 D HN -0.032 nan 8.370 nan 0.000 0.482 83 N N 1.607 120.337 118.700 0.050 0.000 2.430 83 N HA 0.094 4.796 4.740 -0.064 0.000 0.292 83 N C 0.305 175.838 175.510 0.039 0.000 1.051 83 N CA -0.506 52.580 53.050 0.060 0.000 0.917 83 N CB 1.533 40.058 38.487 0.063 0.000 1.164 83 N HN 0.283 nan 8.380 nan 0.000 0.484 84 N N 0.600 119.325 118.700 0.041 0.000 2.294 84 N HA 0.102 4.804 4.740 -0.064 0.000 0.248 84 N C 0.999 176.521 175.510 0.021 0.000 1.300 84 N CA -0.205 52.861 53.050 0.027 0.000 0.925 84 N CB 0.107 38.609 38.487 0.026 0.000 1.188 84 N HN 0.423 nan 8.380 nan 0.000 0.512 85 A N -0.312 122.515 122.820 0.013 0.000 1.883 85 A HA -0.200 4.081 4.320 -0.064 0.000 0.217 85 A C 2.605 180.192 177.584 0.004 0.000 1.186 85 A CA 1.969 54.010 52.037 0.005 0.000 0.624 85 A CB -1.424 17.577 19.000 0.002 0.000 0.822 85 A HN 0.847 nan 8.150 nan 0.000 0.444 86 c N -0.783 117.823 118.600 0.010 0.000 2.436 86 c HA 0.091 4.623 4.570 -0.064 0.000 0.277 86 c C 3.166 177.270 174.090 0.023 0.000 1.241 86 c CA 1.373 57.707 56.329 0.008 0.000 1.721 86 c CB -1.381 41.137 42.510 0.012 0.000 2.043 86 c HN 0.700 nan 8.230 nan 0.000 0.472 87 A N 0.552 123.404 122.820 0.053 0.000 1.908 87 A HA 0.060 4.341 4.320 -0.064 0.000 0.218 87 A C 2.506 180.115 177.584 0.041 0.000 1.181 87 A CA 2.511 54.612 52.037 0.107 0.000 0.627 87 A CB -1.258 17.825 19.000 0.138 0.000 0.818 87 A HN 0.933 nan 8.150 nan 0.000 0.445 88 A N -0.660 122.165 122.820 0.009 0.000 1.877 88 A HA -0.076 4.205 4.320 -0.064 0.000 0.216 88 A C 2.468 180.012 177.584 -0.067 0.000 1.186 88 A CA 2.130 54.147 52.037 -0.032 0.000 0.620 88 A CB -0.936 18.055 19.000 -0.015 0.000 0.822 88 A HN 0.461 nan 8.150 nan 0.000 0.443 89 S N -0.481 115.193 115.700 -0.044 0.000 2.356 89 S HA -0.135 4.297 4.470 -0.064 0.000 0.223 89 S C 1.917 176.476 174.600 -0.069 0.000 1.032 89 S CA 1.519 59.691 58.200 -0.048 0.000 1.005 89 S CB -0.496 62.686 63.200 -0.030 0.000 0.867 89 S HN 0.341 nan 8.310 nan 0.000 0.449 90 V N 0.658 120.530 119.914 -0.070 0.000 2.358 90 V HA -0.203 3.879 4.120 -0.064 0.000 0.246 90 V C 2.543 178.511 176.094 -0.210 0.000 1.047 90 V CA 1.567 63.824 62.300 -0.072 0.000 1.035 90 V CB -0.813 31.003 31.823 -0.012 0.000 0.658 90 V HN 0.702 nan 8.190 nan 0.000 0.452 91 c N 0.400 118.718 118.600 -0.469 0.000 2.413 91 c HA -0.229 4.302 4.570 -0.064 0.000 0.276 91 c C 2.594 176.416 174.090 -0.445 0.000 1.236 91 c CA 1.897 57.659 56.329 -0.944 0.000 1.735 91 c CB -1.037 40.994 42.510 -0.798 0.000 2.031 91 c HN 0.708 nan 8.230 nan 0.000 0.474 92 D N -0.715 119.540 120.400 -0.243 0.000 2.117 92 D HA -0.121 4.480 4.640 -0.064 0.000 0.197 92 D C 2.227 178.462 176.300 -0.109 0.000 0.987 92 D CA 1.716 55.629 54.000 -0.145 0.000 0.829 92 D CB -0.235 40.510 40.800 -0.091 0.000 0.961 92 D HN 0.597 nan 8.370 nan 0.000 0.460 93 c N 0.538 119.094 118.600 -0.073 0.000 2.393 93 c HA -0.148 4.383 4.570 -0.064 0.000 0.276 93 c C 2.252 176.343 174.090 0.002 0.000 1.215 93 c CA 0.793 57.116 56.329 -0.011 0.000 1.743 93 c CB -0.917 41.619 42.510 0.043 0.000 2.044 93 c HN 0.427 nan 8.230 nan 0.000 0.464 94 D N -0.063 120.292 120.400 -0.075 0.000 2.097 94 D HA -0.123 4.478 4.640 -0.064 0.000 0.195 94 D C 2.289 178.520 176.300 -0.115 0.000 0.989 94 D CA 1.050 54.935 54.000 -0.191 0.000 0.827 94 D CB -0.530 40.205 40.800 -0.109 0.000 0.966 94 D HN 0.481 nan 8.370 nan 0.000 0.456 95 R N 0.369 120.781 120.500 -0.147 0.000 2.080 95 R HA -0.083 4.219 4.340 -0.064 0.000 0.236 95 R C 2.428 178.655 176.300 -0.122 0.000 1.137 95 R CA 0.958 56.984 56.100 -0.124 0.000 0.943 95 R CB -0.380 29.847 30.300 -0.121 0.000 0.846 95 R HN 0.170 nan 8.270 nan 0.000 0.431 96 L N 0.206 121.362 121.223 -0.111 0.000 2.083 96 L HA -0.149 4.153 4.340 -0.064 0.000 0.209 96 L C 2.731 179.507 176.870 -0.157 0.000 1.083 96 L CA 1.304 56.084 54.840 -0.101 0.000 0.752 96 L CB -0.585 41.435 42.059 -0.066 0.000 0.899 96 L HN 0.370 nan 8.230 nan 0.000 0.433 97 A N 0.055 122.734 122.820 -0.234 0.000 1.902 97 A HA -0.150 4.132 4.320 -0.064 0.000 0.217 97 A C 2.548 179.653 177.584 -0.799 0.000 1.181 97 A CA 1.660 53.404 52.037 -0.489 0.000 0.623 97 A CB -0.666 17.903 19.000 -0.717 0.000 0.818 97 A HN 0.395 nan 8.150 nan 0.000 0.443 98 A N -0.115 122.380 122.820 -0.542 0.000 1.933 98 A HA -0.090 4.191 4.320 -0.064 0.000 0.218 98 A C 2.100 179.513 177.584 -0.284 0.000 1.175 98 A CA 1.567 53.297 52.037 -0.512 0.000 0.628 98 A CB -0.599 18.226 19.000 -0.293 0.000 0.814 98 A HN 0.502 nan 8.150 nan 0.000 0.444 99 I N -1.194 119.266 120.570 -0.184 0.000 2.315 99 I HA -0.260 3.872 4.170 -0.064 0.000 0.248 99 I C 2.630 178.720 176.117 -0.044 0.000 1.117 99 I CA 0.993 62.240 61.300 -0.088 0.000 1.404 99 I CB -0.348 37.613 38.000 -0.065 0.000 1.071 99 I HN 0.532 nan 8.210 nan 0.000 0.419 100 c N 0.709 119.273 118.600 -0.060 0.000 2.429 100 c HA -0.187 4.344 4.570 -0.064 0.000 0.277 100 c C 2.822 177.023 174.090 0.186 0.000 1.262 100 c CA 0.576 56.933 56.329 0.046 0.000 1.733 100 c CB -0.996 41.544 42.510 0.050 0.000 2.010 100 c HN 0.421 nan 8.230 nan 0.000 0.483 101 F N 1.820 121.713 119.950 -0.096 0.000 2.126 101 F HA -0.030 4.460 4.527 -0.062 0.000 0.299 101 F C 2.626 178.397 175.800 -0.049 0.000 1.096 101 F CA 1.193 59.120 58.000 -0.123 0.000 1.255 101 F CB -1.647 37.099 39.000 -0.424 0.000 0.997 101 F HN 0.307 nan 8.300 nan 0.000 0.479 102 A N -0.210 122.685 122.820 0.125 0.000 2.019 102 A HA 0.004 4.286 4.320 -0.064 0.000 0.219 102 A C 2.435 180.065 177.584 0.077 0.000 1.164 102 A CA 1.666 53.750 52.037 0.077 0.000 0.644 102 A CB -1.279 17.736 19.000 0.025 0.000 0.805 102 A HN 0.377 nan 8.150 nan 0.000 0.449 103 G N -1.601 107.244 108.800 0.075 0.000 3.126 103 G HA2 0.460 4.381 3.960 -0.064 0.000 0.224 103 G HA3 0.460 4.381 3.960 -0.064 0.000 0.224 103 G C 0.374 175.316 174.900 0.070 0.000 1.142 103 G CA 0.646 45.782 45.100 0.061 0.000 0.759 103 G HN 0.740 nan 8.290 nan 0.000 0.550 104 A N 1.004 123.880 122.820 0.093 0.000 2.305 104 A HA 0.757 5.039 4.320 -0.064 0.000 0.322 104 A C -2.452 175.181 177.584 0.081 0.000 1.187 104 A CA -1.341 50.743 52.037 0.079 0.000 0.825 104 A CB 0.983 20.029 19.000 0.076 0.000 1.164 104 A HN 0.093 nan 8.150 nan 0.000 0.498 105 P HA 0.164 nan 4.420 nan 0.000 0.268 105 P C -1.241 176.108 177.300 0.082 0.000 1.205 105 P CA 0.322 63.469 63.100 0.078 0.000 0.771 105 P CB 0.150 31.887 31.700 0.061 0.000 0.858 106 Y N 2.712 123.001 120.300 -0.019 0.000 2.342 106 Y HA 0.347 4.862 4.550 -0.059 0.000 0.338 106 Y C -0.042 175.887 175.900 0.049 0.000 0.965 106 Y CA -0.763 57.306 58.100 -0.052 0.000 1.159 106 Y CB 0.732 39.102 38.460 -0.150 0.000 1.157 106 Y HN 0.246 nan 8.280 nan 0.000 0.486 107 N N 5.417 124.125 118.700 0.013 0.000 2.485 107 N HA 0.089 4.791 4.740 -0.064 0.000 0.243 107 N C 0.279 175.826 175.510 0.063 0.000 0.987 107 N CA -0.079 53.016 53.050 0.075 0.000 0.940 107 N CB 0.688 39.197 38.487 0.036 0.000 1.122 107 N HN 0.798 nan 8.380 nan 0.000 0.509 108 D N 2.520 123.029 120.400 0.182 0.000 2.271 108 D HA -0.172 4.430 4.640 -0.064 0.000 0.207 108 D C 1.200 177.545 176.300 0.074 0.000 0.983 108 D CA 0.891 55.008 54.000 0.195 0.000 0.878 108 D CB 0.274 41.153 40.800 0.132 0.000 0.920 108 D HN 0.662 nan 8.370 nan 0.000 0.479 109 A N 0.946 123.768 122.820 0.005 0.000 2.067 109 A HA -0.140 4.141 4.320 -0.064 0.000 0.219 109 A C 1.743 179.246 177.584 -0.136 0.000 1.158 109 A CA 0.963 52.974 52.037 -0.043 0.000 0.661 109 A CB -0.522 18.453 19.000 -0.042 0.000 0.801 109 A HN 0.244 nan 8.150 nan 0.000 0.452 110 N N -2.188 116.344 118.700 -0.280 0.000 2.280 110 N HA 0.109 4.810 4.740 -0.064 0.000 0.192 110 N C -0.232 174.835 175.510 -0.740 0.000 1.109 110 N CA -0.313 52.382 53.050 -0.592 0.000 0.855 110 N CB 0.146 38.099 38.487 -0.890 0.000 0.974 110 N HN 0.561 nan 8.380 nan 0.000 0.482 111 Y N 2.255 122.276 120.300 -0.465 0.000 2.346 111 Y HA 0.020 4.538 4.550 -0.054 0.000 0.330 111 Y C 0.893 176.697 175.900 -0.159 0.000 1.178 111 Y CA -0.442 57.525 58.100 -0.221 0.000 1.331 111 Y CB 0.206 38.679 38.460 0.023 0.000 1.253 111 Y HN 0.165 nan 8.280 nan 0.000 0.529 112 N N 4.565 122.786 118.700 -0.797 0.000 2.714 112 N HA -0.250 4.452 4.740 -0.064 0.000 0.252 112 N C -0.643 174.690 175.510 -0.296 0.000 1.014 112 N CA 0.416 53.108 53.050 -0.597 0.000 0.735 112 N CB -0.824 37.270 38.487 -0.654 0.000 0.924 112 N HN 0.719 nan 8.380 nan 0.000 0.540 113 I N -2.631 117.784 120.570 -0.259 0.000 2.886 113 I HA 0.264 4.395 4.170 -0.064 0.000 0.299 113 I C 0.618 176.649 176.117 -0.143 0.000 1.044 113 I CA -0.522 60.669 61.300 -0.181 0.000 1.310 113 I CB 0.592 38.480 38.000 -0.186 0.000 1.441 113 I HN -0.078 nan 8.210 nan 0.000 0.578 114 D N 3.620 123.956 120.400 -0.108 0.000 2.416 114 D HA 0.170 4.772 4.640 -0.064 0.000 0.240 114 D C 1.031 177.281 176.300 -0.082 0.000 1.250 114 D CA 0.076 54.025 54.000 -0.085 0.000 0.967 114 D CB 0.476 41.237 40.800 -0.065 0.000 1.059 114 D HN 0.615 nan 8.370 nan 0.000 0.512 115 L N 3.128 124.300 121.223 -0.086 0.000 2.012 115 L HA -0.222 4.080 4.340 -0.064 0.000 0.210 115 L C 2.325 179.154 176.870 -0.069 0.000 1.073 115 L CA 1.175 55.963 54.840 -0.086 0.000 0.748 115 L CB -0.326 41.682 42.059 -0.085 0.000 0.891 115 L HN 0.291 nan 8.230 nan 0.000 0.431 116 K N 0.187 120.554 120.400 -0.054 0.000 2.097 116 K HA -0.135 4.147 4.320 -0.064 0.000 0.206 116 K C 2.167 178.744 176.600 -0.039 0.000 1.049 116 K CA 1.487 57.749 56.287 -0.042 0.000 0.933 116 K CB -0.253 32.227 32.500 -0.033 0.000 0.717 116 K HN 0.320 nan 8.250 nan 0.000 0.442 117 A N 0.794 123.589 122.820 -0.041 0.000 2.021 117 A HA 0.005 4.286 4.320 -0.064 0.000 0.216 117 A C 1.708 179.269 177.584 -0.038 0.000 1.163 117 A CA 0.754 52.770 52.037 -0.036 0.000 0.676 117 A CB 0.073 19.051 19.000 -0.036 0.000 0.818 117 A HN 0.152 nan 8.150 nan 0.000 0.453 118 R N -2.233 118.238 120.500 -0.048 0.000 2.446 118 R HA 0.184 4.486 4.340 -0.064 0.000 0.254 118 R C -0.149 176.121 176.300 -0.050 0.000 0.918 118 R CA 0.240 56.311 56.100 -0.048 0.000 1.069 118 R CB 0.411 30.675 30.300 -0.060 0.000 1.194 118 R HN 0.408 nan 8.270 nan 0.000 0.534 119 c N 1.779 120.342 118.600 -0.061 0.000 2.638 119 c HA 0.365 4.897 4.570 -0.064 0.000 0.282 119 c C 0.078 174.134 174.090 -0.056 0.000 1.473 119 c CA -1.088 55.196 56.329 -0.074 0.000 1.781 119 c CB -1.405 41.027 42.510 -0.130 0.000 2.780 119 c HN 0.307 nan 8.230 nan 0.000 0.531 120 N N 0.000 118.681 118.700 -0.032 0.000 1.763 120 N HA 0.000 4.702 4.740 -0.064 0.000 0.220 120 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 120 N CB 0.000 38.478 38.487 -0.016 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667