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 2qcx_1_A DATA FIRST_RESID -1 DATA SEQUENCE QGMKFSEECR SAAAEWWEGS FVHPFVQGIG DGTLPIDRFK YYVLQDSYYL DATA SEQUENCE THFAKVQSFG AAYAKDLYTT GRMASHAQGT YEAEMALHRE FAELLEISEE DATA SEQUENCE ERKAFKPSPT AYSFTSHMYR SVLSGNFAEI LAALLPCYWL YYEVGEKLLH DATA SEQUENCE CDPGHPIYQK WIGTYGGDWF RQQVEEQINR FDELAENSTE EVRAKMKENF DATA SEQUENCE VISSYYEYQF WGMAYRKEGW SD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 176.002 176.000 0.004 0.000 1.003 -1 Q CA 0.000 55.782 55.803 -0.036 0.000 1.022 -1 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 0 G N 1.184 109.994 108.800 0.017 0.000 2.572 0 G HA2 0.022 3.985 3.960 0.005 0.000 0.144 0 G HA3 0.022 3.985 3.960 0.005 0.000 0.144 0 G C 0.810 175.740 174.900 0.050 0.000 1.747 0 G CA 0.918 46.039 45.100 0.035 0.000 1.007 0 G HN 0.258 nan 8.290 nan 0.000 0.452 1 M N -0.604 119.030 119.600 0.057 0.000 2.492 1 M HA 0.374 4.857 4.480 0.005 0.000 0.255 1 M C 0.674 177.028 176.300 0.089 0.000 1.139 1 M CA 0.643 55.980 55.300 0.062 0.000 1.096 1 M CB 0.162 32.790 32.600 0.047 0.000 1.360 1 M HN -0.025 nan 8.290 nan 0.000 0.480 2 K N 0.235 120.696 120.400 0.101 0.000 2.172 2 K HA 0.271 4.595 4.320 0.005 0.000 0.276 2 K C 0.090 176.815 176.600 0.208 0.000 1.013 2 K CA -0.342 56.032 56.287 0.144 0.000 0.913 2 K CB 1.303 33.872 32.500 0.115 0.000 1.055 2 K HN 0.053 nan 8.250 nan 0.000 0.461 3 F N 2.101 122.112 119.950 0.101 0.000 2.216 3 F HA -0.275 4.255 4.527 0.005 0.000 0.300 3 F C 2.336 178.267 175.800 0.219 0.000 1.085 3 F CA 1.714 59.798 58.000 0.139 0.000 1.326 3 F CB 0.237 39.309 39.000 0.121 0.000 1.027 3 F HN 0.673 nan 8.300 nan 0.000 0.497 4 S N -0.128 115.753 115.700 0.302 0.000 2.370 4 S HA -0.221 4.252 4.470 0.005 0.000 0.226 4 S C 1.784 176.395 174.600 0.018 0.000 1.033 4 S CA 1.357 59.579 58.200 0.036 0.000 1.011 4 S CB -0.591 62.604 63.200 -0.009 0.000 0.852 4 S HN 0.400 nan 8.310 nan 0.000 0.457 5 E N 1.553 121.806 120.200 0.089 0.000 2.072 5 E HA -0.116 4.237 4.350 0.005 0.000 0.191 5 E C 2.093 178.604 176.600 -0.148 0.000 0.985 5 E CA 1.305 57.730 56.400 0.042 0.000 0.801 5 E CB -0.608 29.137 29.700 0.074 0.000 0.750 5 E HN 0.868 nan 8.360 nan 0.000 0.452 6 E N 0.346 120.447 120.200 -0.165 0.000 2.085 6 E HA -0.179 4.175 4.350 0.005 0.000 0.194 6 E C 1.980 178.334 176.600 -0.409 0.000 0.994 6 E CA 1.525 57.788 56.400 -0.228 0.000 0.801 6 E CB -0.009 29.601 29.700 -0.150 0.000 0.743 6 E HN 0.195 nan 8.360 nan 0.000 0.453 7 C N 0.473 119.365 119.300 -0.679 0.000 2.440 7 C HA -0.018 4.445 4.460 0.005 0.000 0.278 7 C C 2.767 177.200 174.990 -0.928 0.000 1.295 7 C CA 0.856 59.312 59.018 -0.936 0.000 1.738 7 C CB -1.094 25.759 27.740 -1.477 0.000 1.987 7 C HN 0.492 nan 8.230 nan 0.000 0.492 8 R N 1.236 121.202 120.500 -0.890 0.000 2.081 8 R HA -0.120 4.224 4.340 0.005 0.000 0.235 8 R C 2.127 178.066 176.300 -0.601 0.000 1.131 8 R CA 1.937 57.509 56.100 -0.879 0.000 0.960 8 R CB -0.288 29.335 30.300 -1.129 0.000 0.856 8 R HN 0.430 nan 8.270 nan 0.000 0.436 9 S N 0.470 115.935 115.700 -0.391 0.000 2.382 9 S HA -0.105 4.368 4.470 0.005 0.000 0.228 9 S C 1.973 176.469 174.600 -0.174 0.000 1.027 9 S CA 1.083 59.140 58.200 -0.238 0.000 0.991 9 S CB -0.185 62.917 63.200 -0.163 0.000 0.823 9 S HN 0.575 nan 8.310 nan 0.000 0.469 10 A N 1.139 123.857 122.820 -0.170 0.000 1.972 10 A HA 0.166 4.490 4.320 0.005 0.000 0.219 10 A C 2.010 179.627 177.584 0.054 0.000 1.169 10 A CA 1.550 53.549 52.037 -0.064 0.000 0.635 10 A CB -0.605 18.351 19.000 -0.073 0.000 0.810 10 A HN 0.514 nan 8.150 nan 0.000 0.446 11 A N -0.957 121.903 122.820 0.067 0.000 2.379 11 A HA 0.592 4.916 4.320 0.005 0.000 0.236 11 A C 1.957 179.670 177.584 0.215 0.000 1.272 11 A CA 0.976 53.217 52.037 0.339 0.000 0.886 11 A CB -0.654 18.669 19.000 0.538 0.000 0.962 11 A HN 0.844 nan 8.150 nan 0.000 0.504 12 A N 0.768 123.562 122.820 -0.042 0.000 1.917 12 A HA -0.266 4.057 4.320 0.005 0.000 0.219 12 A C 1.904 179.405 177.584 -0.138 0.000 1.182 12 A CA 1.995 53.982 52.037 -0.084 0.000 0.633 12 A CB -0.553 18.376 19.000 -0.119 0.000 0.819 12 A HN 0.696 nan 8.150 nan 0.000 0.448 13 E N -1.211 118.756 120.200 -0.389 0.000 2.114 13 E HA -0.243 4.110 4.350 0.005 0.000 0.199 13 E C 1.713 177.877 176.600 -0.728 0.000 1.008 13 E CA 1.881 57.831 56.400 -0.751 0.000 0.810 13 E CB -0.220 28.631 29.700 -1.415 0.000 0.739 13 E HN 0.829 nan 8.360 nan 0.000 0.456 14 W N -1.302 119.959 121.300 -0.066 0.000 2.812 14 W HA 0.034 4.699 4.660 0.008 0.000 0.263 14 W C 1.455 177.966 176.519 -0.014 0.000 1.284 14 W CA -0.371 56.905 57.345 -0.115 0.000 1.430 14 W CB -0.729 28.726 29.460 -0.007 0.000 1.088 14 W HN 0.254 nan 8.180 nan 0.000 0.623 15 W N 1.376 122.632 121.300 -0.074 0.000 2.408 15 W HA -0.070 4.593 4.660 0.005 0.000 0.311 15 W C 2.307 178.360 176.519 -0.777 0.000 1.190 15 W CA 1.178 58.329 57.345 -0.324 0.000 1.321 15 W CB -0.985 28.346 29.460 -0.214 0.000 1.143 15 W HN -0.105 nan 8.180 nan 0.000 0.501 16 E N -0.580 119.495 120.200 -0.209 0.000 2.072 16 E HA -0.106 4.247 4.350 0.005 0.000 0.191 16 E C 2.475 178.984 176.600 -0.151 0.000 0.985 16 E CA 1.220 57.523 56.400 -0.161 0.000 0.801 16 E CB -0.809 28.900 29.700 0.015 0.000 0.750 16 E HN 0.290 nan 8.360 nan 0.000 0.452 17 G N 0.857 109.571 108.800 -0.144 0.000 2.469 17 G HA2 -0.316 3.648 3.960 0.005 0.000 0.220 17 G HA3 -0.316 3.648 3.960 0.005 0.000 0.220 17 G C 1.702 176.748 174.900 0.243 0.000 1.136 17 G CA 1.049 46.154 45.100 0.007 0.000 0.759 17 G HN 0.167 nan 8.290 nan 0.000 0.562 18 S N 0.566 116.327 115.700 0.102 0.000 2.368 18 S HA -0.059 4.414 4.470 0.005 0.000 0.225 18 S C 1.976 176.476 174.600 -0.167 0.000 1.030 18 S CA 1.106 59.296 58.200 -0.017 0.000 0.999 18 S CB -0.447 62.736 63.200 -0.029 0.000 0.844 18 S HN 0.487 nan 8.310 nan 0.000 0.459 19 F N 1.133 121.080 119.950 -0.005 0.000 2.216 19 F HA -0.072 4.459 4.527 0.006 0.000 0.300 19 F C 1.930 177.682 175.800 -0.079 0.000 1.085 19 F CA 0.596 58.561 58.000 -0.058 0.000 1.326 19 F CB -0.208 38.792 39.000 -0.001 0.000 1.027 19 F HN 0.171 nan 8.300 nan 0.000 0.497 20 V N -3.698 116.280 119.914 0.107 0.000 3.319 20 V HA 0.193 4.316 4.120 0.005 0.000 0.317 20 V C 0.466 176.537 176.094 -0.039 0.000 1.411 20 V CA -0.389 61.926 62.300 0.025 0.000 1.112 20 V CB -1.053 30.789 31.823 0.031 0.000 1.031 20 V HN 0.188 nan 8.190 nan 0.000 0.448 21 H N 3.392 122.375 119.070 -0.146 0.000 2.803 21 H HA 0.266 4.826 4.556 0.006 0.000 0.330 21 H C -1.551 173.586 175.328 -0.318 0.000 1.057 21 H CA -1.220 54.697 56.048 -0.218 0.000 1.458 21 H CB 2.245 31.825 29.762 -0.302 0.000 1.470 21 H HN 0.168 nan 8.280 nan 0.000 0.560 22 P HA -0.208 nan 4.420 nan 0.000 0.217 22 P C 1.553 178.626 177.300 -0.378 0.000 1.148 22 P CA 1.048 63.851 63.100 -0.495 0.000 0.828 22 P CB -0.113 31.088 31.700 -0.832 0.000 0.783 23 F N 0.860 120.626 119.950 -0.306 0.000 2.113 23 F HA -0.166 4.364 4.527 0.006 0.000 0.297 23 F C 2.174 177.729 175.800 -0.409 0.000 1.103 23 F CA 1.352 59.238 58.000 -0.189 0.000 1.248 23 F CB -0.738 38.233 39.000 -0.048 0.000 0.999 23 F HN -0.320 nan 8.300 nan 0.000 0.475 24 V N 1.502 121.206 119.914 -0.349 0.000 2.295 24 V HA -0.327 3.796 4.120 0.005 0.000 0.246 24 V C 2.381 178.195 176.094 -0.466 0.000 1.049 24 V CA 2.280 64.218 62.300 -0.603 0.000 1.024 24 V CB -1.128 30.266 31.823 -0.715 0.000 0.648 24 V HN 0.527 nan 8.190 nan 0.000 0.447 25 Q N 0.613 120.215 119.800 -0.330 0.000 2.297 25 Q HA -0.042 4.301 4.340 0.005 0.000 0.204 25 Q C 2.155 177.970 176.000 -0.310 0.000 0.962 25 Q CA 1.583 57.226 55.803 -0.267 0.000 0.879 25 Q CB -0.604 28.027 28.738 -0.177 0.000 0.947 25 Q HN 0.567 nan 8.270 nan 0.000 0.462 26 G N 1.700 110.271 108.800 -0.382 0.000 2.421 26 G HA2 -0.120 3.843 3.960 0.005 0.000 0.217 26 G HA3 -0.120 3.843 3.960 0.005 0.000 0.217 26 G C 1.436 175.940 174.900 -0.660 0.000 1.143 26 G CA 0.420 45.270 45.100 -0.417 0.000 0.784 26 G HN 0.284 nan 8.290 nan 0.000 0.541 27 I N 1.140 121.186 120.570 -0.873 0.000 2.252 27 I HA -0.039 4.135 4.170 0.005 0.000 0.245 27 I C 3.055 178.810 176.117 -0.603 0.000 1.102 27 I CA 0.950 61.582 61.300 -1.114 0.000 1.385 27 I CB -0.357 36.975 38.000 -1.113 0.000 1.064 27 I HN 0.228 nan 8.210 nan 0.000 0.414 28 G N 1.253 109.805 108.800 -0.413 0.000 2.418 28 G HA2 -0.279 3.684 3.960 0.005 0.000 0.217 28 G HA3 -0.279 3.684 3.960 0.005 0.000 0.217 28 G C 1.125 175.902 174.900 -0.205 0.000 1.158 28 G CA 1.319 46.263 45.100 -0.259 0.000 0.771 28 G HN 0.558 nan 8.290 nan 0.000 0.545 29 D N -1.536 118.742 120.400 -0.204 0.000 2.349 29 D HA 0.249 4.892 4.640 0.005 0.000 0.214 29 D C 1.705 177.962 176.300 -0.072 0.000 1.063 29 D CA 0.706 54.631 54.000 -0.126 0.000 0.847 29 D CB -0.356 40.379 40.800 -0.108 0.000 0.933 29 D HN 0.507 nan 8.370 nan 0.000 0.513 30 G N 0.237 108.984 108.800 -0.089 0.000 2.179 30 G HA2 -0.354 3.609 3.960 0.005 0.000 0.260 30 G HA3 -0.354 3.609 3.960 0.005 0.000 0.260 30 G C 1.164 176.138 174.900 0.123 0.000 0.977 30 G CA 0.973 46.163 45.100 0.151 0.000 0.641 30 G HN 0.640 nan 8.290 nan 0.000 0.533 31 T N -1.640 112.894 114.554 -0.035 0.000 3.113 31 T HA 0.443 4.796 4.350 0.005 0.000 0.256 31 T C 1.182 175.839 174.700 -0.072 0.000 1.131 31 T CA 0.624 62.707 62.100 -0.028 0.000 1.074 31 T CB 0.361 69.205 68.868 -0.039 0.000 0.944 31 T HN 0.934 nan 8.240 nan 0.000 0.516 32 L N 3.657 124.766 121.223 -0.190 0.000 2.562 32 L HA 0.308 4.651 4.340 0.005 0.000 0.271 32 L C -2.496 174.336 176.870 -0.063 0.000 1.167 32 L CA -1.908 52.800 54.840 -0.218 0.000 0.917 32 L CB -0.053 41.650 42.059 -0.594 0.000 1.187 32 L HN -0.048 nan 8.230 nan 0.000 0.482 33 P HA -0.013 nan 4.420 nan 0.000 0.264 33 P C 0.777 178.104 177.300 0.045 0.000 1.193 33 P CA 0.010 63.100 63.100 -0.016 0.000 0.763 33 P CB 0.574 32.251 31.700 -0.038 0.000 0.810 34 I N 3.847 124.430 120.570 0.021 0.000 2.423 34 I HA -0.254 3.919 4.170 0.005 0.000 0.254 34 I C 1.743 177.950 176.117 0.151 0.000 1.151 34 I CA 1.638 62.975 61.300 0.062 0.000 1.421 34 I CB -0.524 37.432 38.000 -0.073 0.000 1.079 34 I HN 0.433 nan 8.210 nan 0.000 0.431 35 D N 0.172 120.634 120.400 0.104 0.000 2.144 35 D HA -0.260 4.383 4.640 0.005 0.000 0.199 35 D C 2.038 178.457 176.300 0.197 0.000 0.984 35 D CA 1.270 55.344 54.000 0.125 0.000 0.834 35 D CB -0.528 40.312 40.800 0.066 0.000 0.955 35 D HN 0.405 nan 8.370 nan 0.000 0.465 36 R N -0.715 119.901 120.500 0.194 0.000 2.090 36 R HA 0.022 4.366 4.340 0.005 0.000 0.228 36 R C 2.367 178.980 176.300 0.521 0.000 1.110 36 R CA 0.734 57.003 56.100 0.281 0.000 0.973 36 R CB -0.503 29.920 30.300 0.204 0.000 0.869 36 R HN 0.183 nan 8.270 nan 0.000 0.440 37 F N 2.144 122.283 119.950 0.316 0.000 2.186 37 F HA -0.118 4.413 4.527 0.007 0.000 0.299 37 F C 2.392 178.461 175.800 0.449 0.000 1.090 37 F CA 1.337 59.575 58.000 0.397 0.000 1.307 37 F CB 0.109 39.265 39.000 0.260 0.000 1.019 37 F HN -0.187 nan 8.300 nan 0.000 0.489 38 K N -0.737 119.884 120.400 0.368 0.000 2.057 38 K HA -0.274 4.049 4.320 0.005 0.000 0.207 38 K C 2.189 178.919 176.600 0.217 0.000 1.049 38 K CA 1.769 58.202 56.287 0.243 0.000 0.931 38 K CB -0.645 31.978 32.500 0.204 0.000 0.714 38 K HN 0.413 nan 8.250 nan 0.000 0.440 39 Y N 0.372 120.765 120.300 0.156 0.000 2.128 39 Y HA -0.339 4.215 4.550 0.007 0.000 0.284 39 Y C 2.101 178.069 175.900 0.113 0.000 1.154 39 Y CA 2.077 60.255 58.100 0.129 0.000 1.149 39 Y CB -0.732 37.792 38.460 0.107 0.000 0.976 39 Y HN 0.232 nan 8.280 nan 0.000 0.505 40 Y N -0.071 120.361 120.300 0.219 0.000 2.114 40 Y HA -0.299 4.255 4.550 0.007 0.000 0.282 40 Y C 2.335 178.235 175.900 0.000 0.000 1.165 40 Y CA 2.394 60.535 58.100 0.068 0.000 1.148 40 Y CB -0.813 37.743 38.460 0.160 0.000 0.972 40 Y HN -0.001 nan 8.280 nan 0.000 0.504 41 V N 0.747 120.623 119.914 -0.064 0.000 2.332 41 V HA -0.349 3.775 4.120 0.005 0.000 0.248 41 V C 2.465 178.471 176.094 -0.147 0.000 1.055 41 V CA 2.176 64.415 62.300 -0.101 0.000 1.038 41 V CB -0.729 31.151 31.823 0.096 0.000 0.651 41 V HN 0.496 nan 8.190 nan 0.000 0.450 42 L N -0.693 120.445 121.223 -0.143 0.000 2.027 42 L HA -0.172 4.171 4.340 0.005 0.000 0.206 42 L C 2.774 179.476 176.870 -0.280 0.000 1.074 42 L CA 1.313 55.999 54.840 -0.258 0.000 0.745 42 L CB -0.629 41.330 42.059 -0.166 0.000 0.898 42 L HN 0.319 nan 8.230 nan 0.000 0.433 43 Q N -0.450 119.274 119.800 -0.127 0.000 2.124 43 Q HA -0.244 4.099 4.340 0.005 0.000 0.202 43 Q C 1.699 177.837 176.000 0.231 0.000 0.977 43 Q CA 1.647 57.490 55.803 0.067 0.000 0.850 43 Q CB -0.360 28.228 28.738 -0.250 0.000 0.901 43 Q HN 0.471 nan 8.270 nan 0.000 0.429 44 D N -0.022 120.378 120.400 0.000 0.000 2.183 44 D HA -0.086 4.557 4.640 0.005 0.000 0.203 44 D C 1.965 178.276 176.300 0.019 0.000 0.969 44 D CA 1.080 55.059 54.000 -0.036 0.000 0.842 44 D CB 0.095 40.617 40.800 -0.462 0.000 0.957 44 D HN 0.094 nan 8.370 nan 0.000 0.484 45 S N -1.333 114.338 115.700 -0.048 0.000 2.368 45 S HA -0.233 4.240 4.470 0.005 0.000 0.225 45 S C 2.059 176.658 174.600 -0.003 0.000 1.030 45 S CA 0.999 59.164 58.200 -0.059 0.000 0.999 45 S CB -0.687 62.433 63.200 -0.132 0.000 0.844 45 S HN 0.483 nan 8.310 nan 0.000 0.459 46 Y N 0.818 121.072 120.300 -0.077 0.000 2.128 46 Y HA -0.219 4.334 4.550 0.004 0.000 0.284 46 Y C 2.157 178.162 175.900 0.174 0.000 1.154 46 Y CA 2.189 60.351 58.100 0.104 0.000 1.149 46 Y CB -0.980 37.706 38.460 0.378 0.000 0.976 46 Y HN 0.487 nan 8.280 nan 0.000 0.505 47 Y N 0.368 120.762 120.300 0.155 0.000 2.165 47 Y HA -0.274 4.281 4.550 0.009 0.000 0.286 47 Y C 1.956 177.746 175.900 -0.183 0.000 1.155 47 Y CA 2.111 60.175 58.100 -0.060 0.000 1.164 47 Y CB -0.544 37.807 38.460 -0.182 0.000 0.978 47 Y HN 0.195 nan 8.280 nan 0.000 0.513 48 L N -0.823 120.318 121.223 -0.137 0.000 2.141 48 L HA -0.185 4.159 4.340 0.005 0.000 0.209 48 L C 2.337 179.098 176.870 -0.183 0.000 1.094 48 L CA 1.493 56.227 54.840 -0.177 0.000 0.763 48 L CB -0.771 41.256 42.059 -0.054 0.000 0.908 48 L HN 0.223 nan 8.230 nan 0.000 0.437 49 T N -1.804 112.599 114.554 -0.252 0.000 2.708 49 T HA -0.181 4.173 4.350 0.005 0.000 0.266 49 T C 1.801 176.241 174.700 -0.434 0.000 1.037 49 T CA 1.238 63.134 62.100 -0.339 0.000 1.146 49 T CB -0.251 68.341 68.868 -0.460 0.000 0.865 49 T HN 0.371 nan 8.240 nan 0.000 0.435 50 H N -0.570 118.303 119.070 -0.329 0.000 2.436 50 H HA 0.094 4.650 4.556 -0.001 0.000 0.294 50 H C 2.083 177.137 175.328 -0.456 0.000 1.048 50 H CA 0.693 56.533 56.048 -0.347 0.000 1.353 50 H CB -0.511 29.002 29.762 -0.415 0.000 1.414 50 H HN 0.331 nan 8.280 nan 0.000 0.536 51 F N 1.904 121.489 119.950 -0.609 0.000 2.095 51 F HA -0.173 4.358 4.527 0.006 0.000 0.298 51 F C 2.604 178.216 175.800 -0.313 0.000 1.104 51 F CA 1.327 58.964 58.000 -0.605 0.000 1.232 51 F CB -0.290 38.227 39.000 -0.804 0.000 0.987 51 F HN 0.098 nan 8.300 nan 0.000 0.475 52 A N -0.066 122.658 122.820 -0.160 0.000 1.933 52 A HA -0.204 4.119 4.320 0.005 0.000 0.218 52 A C 2.197 179.679 177.584 -0.170 0.000 1.175 52 A CA 1.860 53.819 52.037 -0.131 0.000 0.628 52 A CB -0.628 18.354 19.000 -0.031 0.000 0.814 52 A HN 0.474 nan 8.150 nan 0.000 0.444 53 K N -0.574 119.734 120.400 -0.153 0.000 2.103 53 K HA -0.012 4.311 4.320 0.005 0.000 0.204 53 K C 1.793 178.371 176.600 -0.037 0.000 1.052 53 K CA 1.248 57.479 56.287 -0.094 0.000 0.945 53 K CB -0.241 32.307 32.500 0.081 0.000 0.722 53 K HN 0.289 nan 8.250 nan 0.000 0.443 54 V N 1.773 121.619 119.914 -0.114 0.000 2.358 54 V HA -0.250 3.873 4.120 0.005 0.000 0.246 54 V C 2.157 178.203 176.094 -0.079 0.000 1.047 54 V CA 1.629 63.892 62.300 -0.062 0.000 1.035 54 V CB -0.500 31.106 31.823 -0.361 0.000 0.658 54 V HN 0.334 nan 8.190 nan 0.000 0.452 55 Q N -0.030 119.604 119.800 -0.277 0.000 2.135 55 Q HA -0.200 4.143 4.340 0.005 0.000 0.204 55 Q C 2.481 178.453 176.000 -0.047 0.000 0.981 55 Q CA 2.033 57.730 55.803 -0.175 0.000 0.856 55 Q CB -0.282 28.320 28.738 -0.228 0.000 0.902 55 Q HN 0.614 nan 8.270 nan 0.000 0.425 56 S N 0.188 115.834 115.700 -0.090 0.000 2.383 56 S HA -0.085 4.388 4.470 0.005 0.000 0.227 56 S C 1.525 176.071 174.600 -0.089 0.000 1.026 56 S CA 0.820 58.945 58.200 -0.124 0.000 0.981 56 S CB -0.228 62.841 63.200 -0.219 0.000 0.818 56 S HN 0.252 nan 8.310 nan 0.000 0.472 57 F N 2.257 122.215 119.950 0.013 0.000 2.171 57 F HA -0.011 4.508 4.527 -0.013 0.000 0.300 57 F C 2.593 178.496 175.800 0.172 0.000 1.090 57 F CA 0.788 58.844 58.000 0.095 0.000 1.293 57 F CB -1.261 37.841 39.000 0.170 0.000 1.013 57 F HN 0.276 nan 8.300 nan 0.000 0.486 58 G N -0.490 108.513 108.800 0.339 0.000 2.446 58 G HA2 -0.254 3.710 3.960 0.005 0.000 0.217 58 G HA3 -0.254 3.710 3.960 0.005 0.000 0.217 58 G C 1.942 176.910 174.900 0.113 0.000 1.168 58 G CA 1.028 46.364 45.100 0.394 0.000 0.771 58 G HN 0.475 nan 8.290 nan 0.000 0.551 59 A N 1.205 124.016 122.820 -0.014 0.000 1.908 59 A HA 0.157 4.480 4.320 0.005 0.000 0.218 59 A C 2.838 180.340 177.584 -0.136 0.000 1.181 59 A CA 2.571 54.522 52.037 -0.143 0.000 0.627 59 A CB -0.878 18.053 19.000 -0.115 0.000 0.818 59 A HN 0.906 nan 8.150 nan 0.000 0.445 60 A N -1.946 120.823 122.820 -0.084 0.000 1.933 60 A HA -0.059 4.264 4.320 0.005 0.000 0.218 60 A C 1.981 179.454 177.584 -0.185 0.000 1.175 60 A CA 1.576 53.515 52.037 -0.163 0.000 0.628 60 A CB -0.638 18.233 19.000 -0.214 0.000 0.814 60 A HN 0.587 nan 8.150 nan 0.000 0.444 61 Y N -0.350 119.969 120.300 0.031 0.000 2.482 61 Y HA 0.457 5.008 4.550 0.002 0.000 0.270 61 Y C 1.568 177.455 175.900 -0.022 0.000 1.152 61 Y CA -0.408 57.722 58.100 0.050 0.000 1.292 61 Y CB -0.388 38.155 38.460 0.138 0.000 1.070 61 Y HN 0.301 nan 8.280 nan 0.000 0.528 62 A N 0.816 123.567 122.820 -0.114 0.000 2.498 62 A HA 0.036 4.360 4.320 0.005 0.000 0.239 62 A C 1.222 178.727 177.584 -0.132 0.000 1.068 62 A CA -0.099 51.713 52.037 -0.375 0.000 0.766 62 A CB 0.335 18.892 19.000 -0.738 0.000 1.003 62 A HN 0.404 nan 8.150 nan 0.000 0.497 63 K N 0.911 121.274 120.400 -0.062 0.000 2.444 63 K HA 0.028 4.351 4.320 0.005 0.000 0.193 63 K C -0.362 176.228 176.600 -0.017 0.000 1.024 63 K CA 0.569 56.854 56.287 -0.004 0.000 1.077 63 K CB 0.064 32.588 32.500 0.040 0.000 0.833 63 K HN 0.912 nan 8.250 nan 0.000 0.517 64 D N -0.304 120.068 120.400 -0.047 0.000 2.732 64 D HA 0.015 4.658 4.640 0.005 0.000 0.229 64 D C 0.540 176.819 176.300 -0.034 0.000 1.152 64 D CA -0.644 53.347 54.000 -0.015 0.000 0.854 64 D CB 1.578 42.397 40.800 0.031 0.000 1.590 64 D HN -0.239 nan 8.370 nan 0.000 0.468 65 L N 1.640 122.861 121.223 -0.003 0.000 2.201 65 L HA -0.096 4.247 4.340 0.005 0.000 0.212 65 L C 1.995 178.867 176.870 0.002 0.000 1.105 65 L CA 1.396 56.227 54.840 -0.014 0.000 0.775 65 L CB -1.054 41.007 42.059 0.003 0.000 0.913 65 L HN 0.662 nan 8.230 nan 0.000 0.440 66 Y N -0.337 119.929 120.300 -0.056 0.000 2.163 66 Y HA -0.256 4.299 4.550 0.007 0.000 0.288 66 Y C 2.303 178.164 175.900 -0.065 0.000 1.136 66 Y CA 2.335 60.407 58.100 -0.047 0.000 1.147 66 Y CB -0.397 38.044 38.460 -0.032 0.000 0.987 66 Y HN 0.161 nan 8.280 nan 0.000 0.509 67 T N -0.523 113.888 114.554 -0.237 0.000 2.821 67 T HA -0.156 4.197 4.350 0.005 0.000 0.267 67 T C 1.703 176.171 174.700 -0.386 0.000 1.046 67 T CA 1.761 63.641 62.100 -0.368 0.000 1.139 67 T CB -0.573 68.126 68.868 -0.282 0.000 0.871 67 T HN 0.413 nan 8.240 nan 0.000 0.454 68 T N 1.390 115.766 114.554 -0.297 0.000 2.652 68 T HA -0.094 4.260 4.350 0.005 0.000 0.267 68 T C 2.304 176.883 174.700 -0.202 0.000 1.039 68 T CA 1.503 63.460 62.100 -0.238 0.000 1.153 68 T CB -0.943 67.825 68.868 -0.167 0.000 0.863 68 T HN 0.530 nan 8.240 nan 0.000 0.428 69 G N 1.630 110.309 108.800 -0.201 0.000 2.442 69 G HA2 -0.236 3.727 3.960 0.005 0.000 0.219 69 G HA3 -0.236 3.727 3.960 0.005 0.000 0.219 69 G C 1.797 176.582 174.900 -0.191 0.000 1.141 69 G CA 0.394 45.393 45.100 -0.168 0.000 0.763 69 G HN 0.287 nan 8.290 nan 0.000 0.554 70 R N -0.390 119.909 120.500 -0.334 0.000 2.090 70 R HA 0.138 4.482 4.340 0.005 0.000 0.228 70 R C 2.584 178.857 176.300 -0.044 0.000 1.110 70 R CA 0.668 56.627 56.100 -0.235 0.000 0.973 70 R CB -0.572 29.472 30.300 -0.426 0.000 0.869 70 R HN 0.324 nan 8.270 nan 0.000 0.440 71 M N -0.071 119.455 119.600 -0.123 0.000 2.200 71 M HA 0.044 4.527 4.480 0.005 0.000 0.265 71 M C 2.285 178.594 176.300 0.014 0.000 1.066 71 M CA 1.242 56.513 55.300 -0.048 0.000 1.127 71 M CB -1.047 31.498 32.600 -0.092 0.000 1.379 71 M HN 0.053 nan 8.290 nan 0.000 0.420 72 A N -0.179 122.618 122.820 -0.038 0.000 1.883 72 A HA -0.188 4.135 4.320 0.005 0.000 0.217 72 A C 2.503 180.100 177.584 0.021 0.000 1.186 72 A CA 2.406 54.427 52.037 -0.028 0.000 0.624 72 A CB -1.063 17.901 19.000 -0.060 0.000 0.822 72 A HN 0.491 nan 8.150 nan 0.000 0.444 73 S N -1.213 114.509 115.700 0.036 0.000 2.359 73 S HA -0.255 4.219 4.470 0.005 0.000 0.224 73 S C 1.995 176.654 174.600 0.098 0.000 1.035 73 S CA 1.657 59.893 58.200 0.059 0.000 1.018 73 S CB -0.677 62.553 63.200 0.049 0.000 0.876 73 S HN 0.729 nan 8.310 nan 0.000 0.448 74 H N 0.343 119.447 119.070 0.056 0.000 2.389 74 H HA 0.009 4.568 4.556 0.005 0.000 0.299 74 H C 2.480 177.888 175.328 0.134 0.000 1.081 74 H CA 1.279 57.403 56.048 0.126 0.000 1.345 74 H CB -0.373 29.473 29.762 0.140 0.000 1.393 74 H HN 0.571 nan 8.280 nan 0.000 0.520 75 A N 0.844 123.767 122.820 0.173 0.000 1.933 75 A HA -0.197 4.126 4.320 0.005 0.000 0.218 75 A C 2.321 179.967 177.584 0.103 0.000 1.175 75 A CA 1.532 53.622 52.037 0.088 0.000 0.628 75 A CB -0.512 18.489 19.000 0.001 0.000 0.814 75 A HN 0.423 nan 8.150 nan 0.000 0.444 76 Q N -0.692 119.164 119.800 0.094 0.000 2.119 76 Q HA -0.096 4.247 4.340 0.005 0.000 0.201 76 Q C 2.062 178.166 176.000 0.173 0.000 0.972 76 Q CA 1.305 57.177 55.803 0.114 0.000 0.847 76 Q CB -0.447 28.332 28.738 0.070 0.000 0.903 76 Q HN 0.608 nan 8.270 nan 0.000 0.433 77 G N -0.263 108.631 108.800 0.158 0.000 2.442 77 G HA2 -0.260 3.703 3.960 0.005 0.000 0.219 77 G HA3 -0.260 3.703 3.960 0.005 0.000 0.219 77 G C 1.333 176.362 174.900 0.216 0.000 1.141 77 G CA 1.333 46.549 45.100 0.193 0.000 0.763 77 G HN 0.358 nan 8.290 nan 0.000 0.554 78 T N -0.185 114.505 114.554 0.227 0.000 2.708 78 T HA -0.184 4.169 4.350 0.005 0.000 0.266 78 T C 1.944 176.724 174.700 0.133 0.000 1.037 78 T CA 1.342 63.567 62.100 0.207 0.000 1.146 78 T CB -0.395 68.618 68.868 0.243 0.000 0.865 78 T HN 0.430 nan 8.240 nan 0.000 0.435 79 Y N 1.913 122.234 120.300 0.034 0.000 2.128 79 Y HA -0.196 4.358 4.550 0.007 0.000 0.284 79 Y C 2.340 178.233 175.900 -0.011 0.000 1.154 79 Y CA 1.703 59.800 58.100 -0.006 0.000 1.149 79 Y CB -0.176 38.270 38.460 -0.023 0.000 0.976 79 Y HN 0.258 nan 8.280 nan 0.000 0.505 80 E N 0.050 120.167 120.200 -0.139 0.000 2.106 80 E HA -0.136 4.218 4.350 0.005 0.000 0.192 80 E C 2.338 178.807 176.600 -0.219 0.000 0.984 80 E CA 0.852 57.113 56.400 -0.231 0.000 0.806 80 E CB -0.276 29.401 29.700 -0.039 0.000 0.750 80 E HN 0.601 nan 8.360 nan 0.000 0.458 81 A N 1.292 124.041 122.820 -0.118 0.000 1.898 81 A HA -0.209 4.114 4.320 0.005 0.000 0.216 81 A C 2.104 179.600 177.584 -0.147 0.000 1.181 81 A CA 1.156 53.121 52.037 -0.120 0.000 0.620 81 A CB -0.271 18.757 19.000 0.047 0.000 0.819 81 A HN 0.098 nan 8.150 nan 0.000 0.442 82 E N -0.819 119.296 120.200 -0.142 0.000 2.072 82 E HA -0.196 4.157 4.350 0.005 0.000 0.191 82 E C 1.939 178.446 176.600 -0.154 0.000 0.985 82 E CA 1.556 57.870 56.400 -0.142 0.000 0.801 82 E CB -0.203 29.435 29.700 -0.103 0.000 0.750 82 E HN 0.546 nan 8.360 nan 0.000 0.452 83 M N 0.398 119.818 119.600 -0.299 0.000 2.117 83 M HA -0.109 4.375 4.480 0.005 0.000 0.262 83 M C 2.013 178.224 176.300 -0.149 0.000 1.065 83 M CA 1.786 56.901 55.300 -0.308 0.000 1.114 83 M CB -0.231 32.028 32.600 -0.569 0.000 1.361 83 M HN 0.090 nan 8.290 nan 0.000 0.408 84 A N -0.686 122.035 122.820 -0.165 0.000 1.969 84 A HA -0.023 4.300 4.320 0.005 0.000 0.218 84 A C 2.000 179.546 177.584 -0.063 0.000 1.169 84 A CA 1.280 53.246 52.037 -0.119 0.000 0.635 84 A CB -0.827 18.074 19.000 -0.166 0.000 0.810 84 A HN 0.550 nan 8.150 nan 0.000 0.445 85 L N -2.087 119.084 121.223 -0.087 0.000 2.529 85 L HA 0.048 4.392 4.340 0.005 0.000 0.223 85 L C 2.186 179.069 176.870 0.023 0.000 1.113 85 L CA 0.534 55.335 54.840 -0.065 0.000 0.861 85 L CB -0.420 41.439 42.059 -0.332 0.000 1.012 85 L HN 0.550 nan 8.230 nan 0.000 0.461 86 H N 0.596 119.627 119.070 -0.066 0.000 2.352 86 H HA -0.193 4.367 4.556 0.005 0.000 0.299 86 H C 2.539 177.910 175.328 0.073 0.000 1.097 86 H CA 1.922 57.962 56.048 -0.012 0.000 1.311 86 H CB 0.231 29.957 29.762 -0.060 0.000 1.377 86 H HN 0.081 nan 8.280 nan 0.000 0.504 87 R N 0.456 121.065 120.500 0.183 0.000 2.070 87 R HA -0.187 4.156 4.340 0.005 0.000 0.232 87 R C 2.383 178.756 176.300 0.121 0.000 1.138 87 R CA 2.044 58.227 56.100 0.138 0.000 0.936 87 R CB -0.312 30.047 30.300 0.099 0.000 0.839 87 R HN 0.526 nan 8.270 nan 0.000 0.429 88 E N -0.492 119.803 120.200 0.158 0.000 2.058 88 E HA -0.215 4.138 4.350 0.005 0.000 0.194 88 E C 1.906 178.607 176.600 0.169 0.000 0.997 88 E CA 1.670 58.165 56.400 0.159 0.000 0.801 88 E CB -0.258 29.558 29.700 0.194 0.000 0.746 88 E HN 0.404 nan 8.360 nan 0.000 0.450 89 F N 0.507 120.472 119.950 0.025 0.000 2.146 89 F HA -0.121 4.410 4.527 0.006 0.000 0.298 89 F C 2.470 178.262 175.800 -0.015 0.000 1.096 89 F CA 0.787 58.814 58.000 0.046 0.000 1.275 89 F CB -0.250 38.785 39.000 0.057 0.000 1.008 89 F HN 0.171 nan 8.300 nan 0.000 0.480 90 A N 0.640 123.506 122.820 0.076 0.000 1.877 90 A HA -0.244 4.079 4.320 0.005 0.000 0.216 90 A C 2.122 179.722 177.584 0.026 0.000 1.186 90 A CA 1.999 54.031 52.037 -0.009 0.000 0.620 90 A CB -0.908 18.051 19.000 -0.068 0.000 0.822 90 A HN 0.561 nan 8.150 nan 0.000 0.443 91 E N -0.178 120.042 120.200 0.033 0.000 2.072 91 E HA -0.076 4.277 4.350 0.005 0.000 0.190 91 E C 1.897 178.498 176.600 0.001 0.000 0.982 91 E CA 1.024 57.437 56.400 0.021 0.000 0.803 91 E CB -0.513 29.202 29.700 0.025 0.000 0.755 91 E HN 0.535 nan 8.360 nan 0.000 0.453 92 L N 0.429 121.640 121.223 -0.020 0.000 2.275 92 L HA -0.054 4.289 4.340 0.005 0.000 0.215 92 L C 2.173 179.012 176.870 -0.052 0.000 1.119 92 L CA 0.717 55.520 54.840 -0.061 0.000 0.790 92 L CB -0.069 41.914 42.059 -0.127 0.000 0.919 92 L HN 0.203 nan 8.230 nan 0.000 0.443 93 L N -1.368 119.850 121.223 -0.008 0.000 2.664 93 L HA 0.116 4.459 4.340 0.005 0.000 0.233 93 L C 0.253 177.145 176.870 0.036 0.000 1.113 93 L CA -0.039 54.819 54.840 0.030 0.000 0.896 93 L CB 0.148 42.262 42.059 0.091 0.000 1.163 93 L HN 0.135 nan 8.230 nan 0.000 0.497 94 E N 1.146 121.361 120.200 0.025 0.000 2.252 94 E HA -0.219 4.134 4.350 0.005 0.000 0.218 94 E C -0.254 176.369 176.600 0.038 0.000 1.253 94 E CA 0.179 56.596 56.400 0.028 0.000 0.705 94 E CB -1.420 28.294 29.700 0.023 0.000 1.172 94 E HN 0.432 nan 8.360 nan 0.000 0.369 95 I N 1.887 122.480 120.570 0.038 0.000 2.347 95 I HA 0.026 4.199 4.170 0.005 0.000 0.294 95 I C 1.253 177.395 176.117 0.042 0.000 1.090 95 I CA -0.120 61.204 61.300 0.041 0.000 1.314 95 I CB 0.553 38.568 38.000 0.026 0.000 1.423 95 I HN 0.196 nan 8.210 nan 0.000 0.503 96 S N 4.012 119.741 115.700 0.047 0.000 2.641 96 S HA 0.142 4.615 4.470 0.005 0.000 0.261 96 S C 0.973 175.605 174.600 0.053 0.000 1.257 96 S CA -0.390 57.839 58.200 0.048 0.000 0.983 96 S CB 1.368 64.596 63.200 0.046 0.000 0.990 96 S HN 0.709 nan 8.310 nan 0.000 0.572 97 E N 0.425 120.656 120.200 0.052 0.000 2.112 97 E HA -0.129 4.224 4.350 0.005 0.000 0.190 97 E C 2.054 178.689 176.600 0.058 0.000 0.979 97 E CA 1.004 57.437 56.400 0.055 0.000 0.814 97 E CB -0.105 29.623 29.700 0.048 0.000 0.762 97 E HN 0.826 nan 8.360 nan 0.000 0.460 98 E N 0.641 120.874 120.200 0.055 0.000 2.150 98 E HA -0.219 4.134 4.350 0.005 0.000 0.193 98 E C 1.537 178.182 176.600 0.074 0.000 0.985 98 E CA 0.958 57.393 56.400 0.058 0.000 0.814 98 E CB -0.261 29.469 29.700 0.049 0.000 0.752 98 E HN 0.356 nan 8.360 nan 0.000 0.466 99 E N 0.936 121.182 120.200 0.077 0.000 2.110 99 E HA -0.089 4.265 4.350 0.005 0.000 0.193 99 E C 2.287 178.964 176.600 0.128 0.000 0.988 99 E CA 0.834 57.293 56.400 0.099 0.000 0.804 99 E CB -0.064 29.688 29.700 0.087 0.000 0.745 99 E HN 0.228 nan 8.360 nan 0.000 0.458 100 R N 0.629 121.187 120.500 0.097 0.000 2.148 100 R HA -0.044 4.299 4.340 0.005 0.000 0.227 100 R C 2.277 178.664 176.300 0.146 0.000 1.103 100 R CA 0.653 56.809 56.100 0.092 0.000 0.983 100 R CB -0.018 30.314 30.300 0.054 0.000 0.874 100 R HN -0.038 nan 8.270 nan 0.000 0.451 101 K N 0.849 121.323 120.400 0.122 0.000 2.098 101 K HA 0.033 4.357 4.320 0.005 0.000 0.203 101 K C 1.608 178.283 176.600 0.124 0.000 1.051 101 K CA 1.135 57.491 56.287 0.114 0.000 0.957 101 K CB 0.113 32.659 32.500 0.077 0.000 0.738 101 K HN 0.101 nan 8.250 nan 0.000 0.447 102 A N 0.839 123.730 122.820 0.119 0.000 2.235 102 A HA 0.009 4.332 4.320 0.005 0.000 0.208 102 A C 0.601 178.251 177.584 0.109 0.000 1.172 102 A CA -0.373 51.719 52.037 0.092 0.000 0.786 102 A CB -0.651 18.393 19.000 0.074 0.000 0.804 102 A HN 0.330 nan 8.150 nan 0.000 0.479 103 F N 1.447 121.412 119.950 0.025 0.000 2.538 103 F HA 0.378 4.906 4.527 0.002 0.000 0.371 103 F C 0.017 175.822 175.800 0.008 0.000 1.087 103 F CA 0.062 58.069 58.000 0.012 0.000 1.250 103 F CB 0.620 39.632 39.000 0.019 0.000 1.110 103 F HN -0.137 nan 8.300 nan 0.000 0.570 104 K N 7.897 127.709 120.400 -0.980 0.000 2.378 104 K HA 0.386 4.709 4.320 0.005 0.000 0.252 104 K C -2.742 173.120 176.600 -1.230 0.000 0.931 104 K CA -2.066 53.691 56.287 -0.882 0.000 0.794 104 K CB 1.781 34.074 32.500 -0.345 0.000 1.181 104 K HN 0.365 nan 8.250 nan 0.000 0.425 105 P HA -0.008 nan 4.420 nan 0.000 0.268 105 P C -0.010 177.237 177.300 -0.089 0.000 1.204 105 P CA -0.069 62.629 63.100 -0.670 0.000 0.768 105 P CB 0.523 31.673 31.700 -0.916 0.000 0.842 106 S N 3.373 118.975 115.700 -0.163 0.000 2.589 106 S HA 0.158 4.631 4.470 0.005 0.000 0.265 106 S C -1.597 172.693 174.600 -0.517 0.000 1.342 106 S CA -0.870 57.160 58.200 -0.283 0.000 1.005 106 S CB -0.552 62.538 63.200 -0.184 0.000 0.909 106 S HN 0.269 nan 8.310 nan 0.000 0.555 107 P HA -0.084 nan 4.420 nan 0.000 0.216 107 P C 1.435 178.578 177.300 -0.261 0.000 1.153 107 P CA 1.551 64.036 63.100 -1.025 0.000 0.858 107 P CB -0.350 30.777 31.700 -0.954 0.000 0.789 108 T N -0.790 113.657 114.554 -0.179 0.000 2.737 108 T HA -0.086 4.268 4.350 0.005 0.000 0.265 108 T C 1.919 176.712 174.700 0.155 0.000 1.038 108 T CA 1.546 63.649 62.100 0.004 0.000 1.144 108 T CB -0.961 67.872 68.868 -0.058 0.000 0.866 108 T HN 0.042 nan 8.240 nan 0.000 0.434 109 A N 0.550 123.461 122.820 0.151 0.000 1.908 109 A HA -0.120 4.204 4.320 0.005 0.000 0.218 109 A C 2.108 179.951 177.584 0.432 0.000 1.181 109 A CA 1.611 53.892 52.037 0.406 0.000 0.627 109 A CB -1.064 18.115 19.000 0.299 0.000 0.818 109 A HN 0.584 nan 8.150 nan 0.000 0.445 110 Y N 1.125 121.553 120.300 0.213 0.000 2.145 110 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 110 Y C 2.814 178.824 175.900 0.183 0.000 1.145 110 Y CA 1.947 60.206 58.100 0.266 0.000 1.148 110 Y CB -0.324 38.327 38.460 0.319 0.000 0.981 110 Y HN 0.308 nan 8.280 nan 0.000 0.507 111 S N 0.405 116.211 115.700 0.176 0.000 2.382 111 S HA -0.213 4.260 4.470 0.005 0.000 0.228 111 S C 1.900 176.287 174.600 -0.354 0.000 1.027 111 S CA 1.436 59.629 58.200 -0.011 0.000 0.991 111 S CB -0.856 62.394 63.200 0.085 0.000 0.823 111 S HN 0.625 nan 8.310 nan 0.000 0.469 112 F N 2.320 121.938 119.950 -0.553 0.000 2.075 112 F HA -0.226 4.305 4.527 0.006 0.000 0.297 112 F C 2.913 178.583 175.800 -0.217 0.000 1.113 112 F CA 1.423 59.067 58.000 -0.594 0.000 1.218 112 F CB -0.484 38.429 39.000 -0.146 0.000 0.984 112 F HN 0.336 nan 8.300 nan 0.000 0.472 113 T N -2.462 112.107 114.554 0.025 0.000 2.788 113 T HA -0.171 4.182 4.350 0.005 0.000 0.268 113 T C 1.938 176.549 174.700 -0.149 0.000 1.044 113 T CA 1.473 63.462 62.100 -0.185 0.000 1.139 113 T CB -0.757 67.982 68.868 -0.214 0.000 0.867 113 T HN 0.204 nan 8.240 nan 0.000 0.454 114 S N 0.985 116.594 115.700 -0.151 0.000 2.382 114 S HA -0.129 4.344 4.470 0.005 0.000 0.228 114 S C 1.820 176.446 174.600 0.044 0.000 1.027 114 S CA 1.412 59.568 58.200 -0.074 0.000 0.991 114 S CB -0.580 62.525 63.200 -0.159 0.000 0.823 114 S HN 0.870 nan 8.310 nan 0.000 0.469 115 H N 1.766 120.821 119.070 -0.025 0.000 2.321 115 H HA 0.056 4.616 4.556 0.007 0.000 0.300 115 H C 1.961 177.328 175.328 0.065 0.000 1.087 115 H CA 1.900 57.993 56.048 0.075 0.000 1.319 115 H CB -0.395 29.466 29.762 0.166 0.000 1.379 115 H HN 0.307 nan 8.280 nan 0.000 0.501 116 M N -0.821 118.620 119.600 -0.266 0.000 2.108 116 M HA -0.191 4.293 4.480 0.005 0.000 0.261 116 M C 1.838 177.943 176.300 -0.325 0.000 1.066 116 M CA 1.703 56.774 55.300 -0.381 0.000 1.107 116 M CB -0.411 31.959 32.600 -0.383 0.000 1.356 116 M HN 0.303 nan 8.290 nan 0.000 0.406 117 Y N -0.138 120.058 120.300 -0.174 0.000 2.293 117 Y HA -0.134 4.432 4.550 0.026 0.000 0.291 117 Y C 2.574 178.362 175.900 -0.187 0.000 1.137 117 Y CA 1.281 59.276 58.100 -0.176 0.000 1.202 117 Y CB -0.663 37.707 38.460 -0.149 0.000 0.990 117 Y HN 0.191 nan 8.280 nan 0.000 0.537 118 R N 0.297 120.802 120.500 0.008 0.000 2.096 118 R HA -0.180 4.164 4.340 0.005 0.000 0.235 118 R C 2.467 178.726 176.300 -0.068 0.000 1.127 118 R CA 1.600 57.692 56.100 -0.012 0.000 0.968 118 R CB -0.311 30.019 30.300 0.050 0.000 0.861 118 R HN 0.449 nan 8.270 nan 0.000 0.440 119 S N -0.386 115.239 115.700 -0.126 0.000 2.382 119 S HA -0.097 4.377 4.470 0.005 0.000 0.228 119 S C 2.022 176.530 174.600 -0.152 0.000 1.027 119 S CA 1.385 59.509 58.200 -0.127 0.000 0.991 119 S CB -0.483 62.623 63.200 -0.157 0.000 0.823 119 S HN 0.160 nan 8.310 nan 0.000 0.469 120 V N 2.265 122.072 119.914 -0.178 0.000 2.332 120 V HA -0.132 3.991 4.120 0.005 0.000 0.248 120 V C 2.547 178.456 176.094 -0.308 0.000 1.055 120 V CA 1.858 64.005 62.300 -0.256 0.000 1.038 120 V CB -0.872 30.695 31.823 -0.428 0.000 0.651 120 V HN 0.512 nan 8.190 nan 0.000 0.450 121 L N 0.992 122.084 121.223 -0.218 0.000 2.353 121 L HA -0.151 4.192 4.340 0.005 0.000 0.220 121 L C 2.631 179.397 176.870 -0.173 0.000 1.133 121 L CA 1.516 56.256 54.840 -0.166 0.000 0.798 121 L CB -0.639 41.362 42.059 -0.096 0.000 0.922 121 L HN 0.609 nan 8.230 nan 0.000 0.445 122 S N -0.307 115.278 115.700 -0.192 0.000 2.442 122 S HA -0.109 4.364 4.470 0.005 0.000 0.236 122 S C 1.737 176.175 174.600 -0.271 0.000 1.007 122 S CA 0.737 58.832 58.200 -0.175 0.000 0.965 122 S CB -0.458 62.661 63.200 -0.136 0.000 0.773 122 S HN 0.559 nan 8.310 nan 0.000 0.504 123 G N 1.483 109.957 108.800 -0.543 0.000 2.168 123 G HA2 -0.285 3.678 3.960 0.005 0.000 0.257 123 G HA3 -0.285 3.678 3.960 0.005 0.000 0.257 123 G C -0.101 174.439 174.900 -0.599 0.000 0.997 123 G CA 0.338 44.863 45.100 -0.959 0.000 0.708 123 G HN 0.716 nan 8.290 nan 0.000 0.520 124 N N -0.373 118.110 118.700 -0.363 0.000 2.524 124 N HA 0.383 5.127 4.740 0.005 0.000 0.261 124 N C 0.882 176.377 175.510 -0.025 0.000 0.998 124 N CA -0.660 52.318 53.050 -0.119 0.000 0.915 124 N CB 0.676 39.109 38.487 -0.090 0.000 1.187 124 N HN 0.016 nan 8.380 nan 0.000 0.507 125 F N 4.633 124.562 119.950 -0.034 0.000 2.161 125 F HA -0.125 4.404 4.527 0.003 0.000 0.300 125 F C 1.957 177.765 175.800 0.013 0.000 1.089 125 F CA 1.923 59.935 58.000 0.022 0.000 1.282 125 F CB -0.150 38.886 39.000 0.060 0.000 1.010 125 F HN 0.613 nan 8.300 nan 0.000 0.485 126 A N 0.048 122.739 122.820 -0.215 0.000 1.902 126 A HA -0.207 4.117 4.320 0.005 0.000 0.217 126 A C 2.148 179.607 177.584 -0.208 0.000 1.181 126 A CA 1.893 53.751 52.037 -0.299 0.000 0.623 126 A CB -0.832 18.064 19.000 -0.174 0.000 0.818 126 A HN 0.573 nan 8.150 nan 0.000 0.443 127 E N -0.453 119.677 120.200 -0.117 0.000 2.152 127 E HA -0.079 4.274 4.350 0.005 0.000 0.192 127 E C 1.845 178.423 176.600 -0.036 0.000 0.983 127 E CA 0.947 57.325 56.400 -0.036 0.000 0.818 127 E CB -0.235 29.447 29.700 -0.031 0.000 0.758 127 E HN 0.711 nan 8.360 nan 0.000 0.467 128 I N 0.748 121.258 120.570 -0.099 0.000 2.163 128 I HA -0.249 3.925 4.170 0.005 0.000 0.240 128 I C 2.414 178.482 176.117 -0.082 0.000 1.081 128 I CA 0.583 61.836 61.300 -0.079 0.000 1.353 128 I CB -0.158 37.839 38.000 -0.005 0.000 1.054 128 I HN 0.128 nan 8.210 nan 0.000 0.407 129 L N 1.265 122.336 121.223 -0.254 0.000 2.079 129 L HA -0.179 4.165 4.340 0.005 0.000 0.210 129 L C 2.540 179.505 176.870 0.158 0.000 1.081 129 L CA 2.057 56.795 54.840 -0.169 0.000 0.752 129 L CB -0.809 40.948 42.059 -0.503 0.000 0.896 129 L HN 0.215 nan 8.230 nan 0.000 0.433 130 A N -0.646 122.321 122.820 0.246 0.000 1.908 130 A HA -0.133 4.190 4.320 0.005 0.000 0.218 130 A C 2.430 180.253 177.584 0.398 0.000 1.181 130 A CA 1.829 54.190 52.037 0.540 0.000 0.627 130 A CB -1.087 18.225 19.000 0.520 0.000 0.818 130 A HN 0.553 nan 8.150 nan 0.000 0.445 131 A N -0.588 122.380 122.820 0.246 0.000 1.968 131 A HA 0.103 4.426 4.320 0.005 0.000 0.217 131 A C 2.070 179.798 177.584 0.241 0.000 1.169 131 A CA 1.274 53.449 52.037 0.229 0.000 0.638 131 A CB -0.437 18.553 19.000 -0.017 0.000 0.812 131 A HN 0.472 nan 8.150 nan 0.000 0.446 132 L N -1.097 120.252 121.223 0.209 0.000 2.270 132 L HA -0.030 4.313 4.340 0.005 0.000 0.210 132 L C 2.399 179.524 176.870 0.426 0.000 1.104 132 L CA 0.379 55.405 54.840 0.309 0.000 0.804 132 L CB -0.451 41.740 42.059 0.221 0.000 0.937 132 L HN 0.411 nan 8.230 nan 0.000 0.450 133 L N 1.448 122.878 121.223 0.345 0.000 2.012 133 L HA -0.090 4.253 4.340 0.005 0.000 0.210 133 L C -0.493 176.586 176.870 0.348 0.000 1.073 133 L CA 2.188 57.244 54.840 0.361 0.000 0.748 133 L CB -1.472 40.735 42.059 0.246 0.000 0.891 133 L HN 0.066 nan 8.230 nan 0.000 0.431 134 P HA -0.111 nan 4.420 nan 0.000 0.218 134 P C 1.903 179.277 177.300 0.124 0.000 1.148 134 P CA 1.606 64.715 63.100 0.015 0.000 0.822 134 P CB -0.313 31.220 31.700 -0.279 0.000 0.784 135 C N -2.614 116.783 119.300 0.161 0.000 2.413 135 C HA -0.157 4.306 4.460 0.005 0.000 0.277 135 C C 2.461 177.453 174.990 0.003 0.000 1.265 135 C CA 0.708 59.726 59.018 -0.000 0.000 1.752 135 C CB -2.042 25.676 27.740 -0.036 0.000 1.998 135 C HN 0.212 nan 8.230 nan 0.000 0.489 136 Y N -1.261 119.160 120.300 0.202 0.000 2.153 136 Y HA -0.153 4.400 4.550 0.005 0.000 0.289 136 Y C 2.488 178.659 175.900 0.451 0.000 1.127 136 Y CA 1.813 60.048 58.100 0.226 0.000 1.131 136 Y CB -0.592 37.923 38.460 0.092 0.000 0.995 136 Y HN 0.376 nan 8.280 nan 0.000 0.505 137 W N 0.157 121.719 121.300 0.438 0.000 2.453 137 W HA -0.067 4.595 4.660 0.004 0.000 0.289 137 W C 2.050 178.842 176.519 0.455 0.000 1.215 137 W CA 0.828 58.481 57.345 0.513 0.000 1.297 137 W CB -0.673 29.148 29.460 0.602 0.000 1.113 137 W HN 0.044 nan 8.180 nan 0.000 0.551 138 L N -0.270 121.007 121.223 0.091 0.000 2.056 138 L HA -0.260 4.083 4.340 0.005 0.000 0.207 138 L C 2.313 179.251 176.870 0.114 0.000 1.078 138 L CA 1.740 56.279 54.840 -0.502 0.000 0.749 138 L CB -0.995 40.492 42.059 -0.954 0.000 0.901 138 L HN -0.108 nan 8.230 nan 0.000 0.433 139 Y N -0.882 119.490 120.300 0.120 0.000 2.207 139 Y HA -0.340 4.214 4.550 0.007 0.000 0.287 139 Y C 2.531 178.582 175.900 0.251 0.000 1.156 139 Y CA 2.058 60.206 58.100 0.081 0.000 1.182 139 Y CB -0.845 37.477 38.460 -0.230 0.000 0.979 139 Y HN 0.273 nan 8.280 nan 0.000 0.521 140 Y N 0.989 121.682 120.300 0.655 0.000 2.114 140 Y HA -0.241 4.312 4.550 0.005 0.000 0.284 140 Y C 2.197 178.353 175.900 0.427 0.000 1.143 140 Y CA 2.066 60.541 58.100 0.625 0.000 1.135 140 Y CB -0.564 38.306 38.460 0.683 0.000 0.980 140 Y HN 0.163 nan 8.280 nan 0.000 0.499 141 E N -0.606 119.727 120.200 0.223 0.000 2.118 141 E HA -0.190 4.163 4.350 0.005 0.000 0.195 141 E C 2.280 178.911 176.600 0.052 0.000 0.992 141 E CA 1.569 58.031 56.400 0.102 0.000 0.804 141 E CB -0.263 29.715 29.700 0.463 0.000 0.741 141 E HN 0.380 nan 8.360 nan 0.000 0.458 142 V N 0.777 120.812 119.914 0.202 0.000 2.261 142 V HA -0.218 3.906 4.120 0.005 0.000 0.246 142 V C 2.393 178.526 176.094 0.064 0.000 1.047 142 V CA 2.103 64.508 62.300 0.176 0.000 1.015 142 V CB -0.995 30.898 31.823 0.117 0.000 0.642 142 V HN 0.407 nan 8.190 nan 0.000 0.446 143 G N -0.975 107.843 108.800 0.029 0.000 2.422 143 G HA2 -0.298 3.665 3.960 0.005 0.000 0.218 143 G HA3 -0.298 3.665 3.960 0.005 0.000 0.218 143 G C 1.539 176.423 174.900 -0.026 0.000 1.146 143 G CA 0.944 46.068 45.100 0.041 0.000 0.769 143 G HN 0.578 nan 8.290 nan 0.000 0.547 144 E N 0.380 120.456 120.200 -0.206 0.000 2.085 144 E HA -0.149 4.204 4.350 0.005 0.000 0.194 144 E C 2.280 178.831 176.600 -0.082 0.000 0.994 144 E CA 0.961 57.228 56.400 -0.221 0.000 0.801 144 E CB -0.112 29.277 29.700 -0.518 0.000 0.743 144 E HN 0.336 nan 8.360 nan 0.000 0.453 145 K N -0.034 120.303 120.400 -0.105 0.000 2.211 145 K HA -0.047 4.276 4.320 0.005 0.000 0.203 145 K C 1.950 178.575 176.600 0.041 0.000 1.050 145 K CA 0.624 56.873 56.287 -0.063 0.000 0.945 145 K CB 0.112 32.487 32.500 -0.207 0.000 0.732 145 K HN 0.286 nan 8.250 nan 0.000 0.451 146 L N 0.641 121.862 121.223 -0.004 0.000 2.585 146 L HA 0.061 4.405 4.340 0.005 0.000 0.226 146 L C 1.850 178.665 176.870 -0.093 0.000 1.113 146 L CA -0.050 54.744 54.840 -0.078 0.000 0.876 146 L CB -0.089 41.965 42.059 -0.008 0.000 1.072 146 L HN 0.100 nan 8.230 nan 0.000 0.468 147 L N 0.212 121.442 121.223 0.012 0.000 2.127 147 L HA -0.237 4.106 4.340 0.005 0.000 0.211 147 L C 2.476 179.367 176.870 0.034 0.000 1.089 147 L CA 1.578 56.444 54.840 0.043 0.000 0.757 147 L CB -0.447 41.663 42.059 0.085 0.000 0.899 147 L HN 0.573 nan 8.230 nan 0.000 0.434 148 H N -3.278 115.795 119.070 0.006 0.000 2.539 148 H HA 0.128 4.687 4.556 0.005 0.000 0.267 148 H C 0.923 176.248 175.328 -0.004 0.000 0.982 148 H CA -0.622 55.427 56.048 0.001 0.000 1.146 148 H CB -0.619 29.137 29.762 -0.009 0.000 1.382 148 H HN 0.160 nan 8.280 nan 0.000 0.577 149 C N 0.879 119.871 119.300 -0.514 0.000 2.595 149 C HA 0.197 4.660 4.460 0.005 0.000 0.384 149 C C 0.505 175.406 174.990 -0.147 0.000 1.289 149 C CA -0.267 58.524 59.018 -0.379 0.000 2.372 149 C CB 0.538 28.060 27.740 -0.364 0.000 2.593 149 C HN 0.649 nan 8.230 nan 0.000 0.639 150 D N 0.995 121.332 120.400 -0.105 0.000 2.441 150 D HA 0.297 4.941 4.640 0.005 0.000 0.287 150 D C -1.339 174.927 176.300 -0.056 0.000 1.198 150 D CA -1.412 52.551 54.000 -0.061 0.000 0.894 150 D CB 0.631 41.405 40.800 -0.044 0.000 1.070 150 D HN 0.270 nan 8.370 nan 0.000 0.499 151 P HA 0.093 nan 4.420 nan 0.000 0.223 151 P C 0.971 178.273 177.300 0.003 0.000 1.151 151 P CA 0.874 63.983 63.100 0.016 0.000 0.787 151 P CB 0.273 32.024 31.700 0.086 0.000 0.788 152 G N -0.468 108.279 108.800 -0.088 0.000 2.160 152 G HA2 -0.225 3.738 3.960 0.005 0.000 0.251 152 G HA3 -0.225 3.738 3.960 0.005 0.000 0.251 152 G C -0.427 174.156 174.900 -0.528 0.000 1.008 152 G CA 0.111 45.057 45.100 -0.256 0.000 0.724 152 G HN 0.532 nan 8.290 nan 0.000 0.514 153 H N -1.459 117.555 119.070 -0.093 0.000 2.934 153 H HA 0.382 4.941 4.556 0.006 0.000 0.340 153 H C -1.799 173.398 175.328 -0.219 0.000 1.008 153 H CA -1.522 54.397 56.048 -0.214 0.000 1.317 153 H CB 2.023 31.535 29.762 -0.417 0.000 1.670 153 H HN -0.008 nan 8.280 nan 0.000 0.516 154 P HA -0.207 nan 4.420 nan 0.000 0.216 154 P C 1.522 178.745 177.300 -0.128 0.000 1.153 154 P CA 1.018 64.067 63.100 -0.085 0.000 0.858 154 P CB 0.383 32.035 31.700 -0.079 0.000 0.789 155 I N -2.158 118.240 120.570 -0.288 0.000 2.226 155 I HA -0.274 3.899 4.170 0.005 0.000 0.245 155 I C 1.928 177.874 176.117 -0.284 0.000 1.100 155 I CA 1.763 62.803 61.300 -0.434 0.000 1.374 155 I CB -0.487 37.122 38.000 -0.652 0.000 1.057 155 I HN -0.117 nan 8.210 nan 0.000 0.413 156 Y N 0.594 120.721 120.300 -0.288 0.000 2.220 156 Y HA -0.136 4.417 4.550 0.005 0.000 0.291 156 Y C 2.609 178.508 175.900 -0.002 0.000 1.129 156 Y CA 0.991 58.942 58.100 -0.248 0.000 1.161 156 Y CB -1.361 36.910 38.460 -0.315 0.000 0.997 156 Y HN 0.282 nan 8.280 nan 0.000 0.522 157 Q N 0.031 119.913 119.800 0.137 0.000 2.077 157 Q HA -0.253 4.090 4.340 0.005 0.000 0.206 157 Q C 2.228 178.320 176.000 0.152 0.000 0.989 157 Q CA 1.954 57.825 55.803 0.113 0.000 0.853 157 Q CB -0.205 28.563 28.738 0.050 0.000 0.907 157 Q HN 0.116 nan 8.270 nan 0.000 0.418 158 K N 0.419 120.912 120.400 0.155 0.000 2.057 158 K HA -0.197 4.127 4.320 0.005 0.000 0.207 158 K C 1.447 178.228 176.600 0.301 0.000 1.049 158 K CA 1.452 57.860 56.287 0.201 0.000 0.931 158 K CB -0.655 31.979 32.500 0.222 0.000 0.714 158 K HN 0.360 nan 8.250 nan 0.000 0.440 159 W N 0.794 122.249 121.300 0.260 0.000 2.333 159 W HA -0.137 4.526 4.660 0.004 0.000 0.316 159 W C 1.705 178.362 176.519 0.230 0.000 1.215 159 W CA 2.198 59.771 57.345 0.380 0.000 1.278 159 W CB -0.233 29.539 29.460 0.520 0.000 1.154 159 W HN 0.050 nan 8.180 nan 0.000 0.486 160 I N 0.258 121.128 120.570 0.500 0.000 2.179 160 I HA -0.223 3.951 4.170 0.005 0.000 0.242 160 I C 2.630 178.810 176.117 0.106 0.000 1.088 160 I CA 1.653 63.138 61.300 0.308 0.000 1.357 160 I CB -1.309 36.841 38.000 0.249 0.000 1.051 160 I HN 0.176 nan 8.210 nan 0.000 0.409 161 G N -0.150 108.705 108.800 0.092 0.000 2.443 161 G HA2 -0.185 3.779 3.960 0.005 0.000 0.219 161 G HA3 -0.185 3.779 3.960 0.005 0.000 0.219 161 G C 1.641 176.545 174.900 0.007 0.000 1.131 161 G CA 1.255 46.393 45.100 0.063 0.000 0.775 161 G HN 0.288 nan 8.290 nan 0.000 0.547 162 T N 0.217 114.685 114.554 -0.145 0.000 2.732 162 T HA -0.074 4.279 4.350 0.005 0.000 0.261 162 T C 2.031 176.491 174.700 -0.401 0.000 1.040 162 T CA 1.209 63.102 62.100 -0.344 0.000 1.145 162 T CB -0.291 68.162 68.868 -0.691 0.000 0.866 162 T HN 0.351 nan 8.240 nan 0.000 0.427 163 Y N 0.777 120.890 120.300 -0.312 0.000 2.420 163 Y HA 0.321 4.874 4.550 0.005 0.000 0.292 163 Y C 2.570 178.510 175.900 0.066 0.000 1.119 163 Y CA -0.044 57.763 58.100 -0.489 0.000 1.229 163 Y CB -0.561 37.450 38.460 -0.748 0.000 1.026 163 Y HN 0.260 nan 8.280 nan 0.000 0.554 164 G N -0.341 108.571 108.800 0.185 0.000 2.880 164 G HA2 0.181 4.144 3.960 0.005 0.000 0.209 164 G HA3 0.181 4.144 3.960 0.005 0.000 0.209 164 G C 0.979 176.098 174.900 0.365 0.000 1.157 164 G CA 0.348 45.581 45.100 0.222 0.000 0.779 164 G HN 0.413 nan 8.290 nan 0.000 0.539 165 G N -0.137 108.868 108.800 0.341 0.000 2.572 165 G HA2 0.294 4.257 3.960 0.005 0.000 0.261 165 G HA3 0.294 4.257 3.960 0.005 0.000 0.261 165 G C 0.412 175.543 174.900 0.384 0.000 1.197 165 G CA 0.143 45.434 45.100 0.320 0.000 0.870 165 G HN 0.092 nan 8.290 nan 0.000 0.548 166 D N -0.418 120.157 120.400 0.293 0.000 2.117 166 D HA -0.164 4.480 4.640 0.005 0.000 0.197 166 D C 1.886 178.320 176.300 0.223 0.000 0.987 166 D CA 1.441 55.577 54.000 0.227 0.000 0.829 166 D CB -0.084 40.824 40.800 0.179 0.000 0.961 166 D HN 0.533 nan 8.370 nan 0.000 0.460 167 W N -0.033 121.344 121.300 0.130 0.000 2.335 167 W HA -0.228 4.434 4.660 0.004 0.000 0.311 167 W C 1.883 178.495 176.519 0.155 0.000 1.213 167 W CA 1.456 58.870 57.345 0.115 0.000 1.274 167 W CB -0.783 28.742 29.460 0.108 0.000 1.148 167 W HN 0.045 nan 8.180 nan 0.000 0.498 168 F N 1.161 121.197 119.950 0.144 0.000 2.186 168 F HA -0.076 4.454 4.527 0.004 0.000 0.299 168 F C 2.747 178.497 175.800 -0.083 0.000 1.090 168 F CA 2.236 60.231 58.000 -0.008 0.000 1.307 168 F CB -0.690 38.511 39.000 0.335 0.000 1.019 168 F HN -0.207 nan 8.300 nan 0.000 0.489 169 R N 0.220 120.712 120.500 -0.014 0.000 2.091 169 R HA -0.217 4.126 4.340 0.005 0.000 0.238 169 R C 2.153 178.209 176.300 -0.407 0.000 1.136 169 R CA 2.139 57.953 56.100 -0.477 0.000 0.959 169 R CB -0.349 29.693 30.300 -0.431 0.000 0.856 169 R HN 0.422 nan 8.270 nan 0.000 0.437 170 Q N -0.590 119.023 119.800 -0.310 0.000 2.119 170 Q HA -0.148 4.195 4.340 0.005 0.000 0.201 170 Q C 2.220 178.008 176.000 -0.353 0.000 0.972 170 Q CA 0.978 56.610 55.803 -0.285 0.000 0.847 170 Q CB 0.073 28.686 28.738 -0.210 0.000 0.903 170 Q HN 0.407 nan 8.270 nan 0.000 0.433 171 Q N 0.126 119.614 119.800 -0.520 0.000 2.020 171 Q HA -0.133 4.210 4.340 0.005 0.000 0.202 171 Q C 2.374 178.112 176.000 -0.438 0.000 0.982 171 Q CA 1.250 56.769 55.803 -0.472 0.000 0.838 171 Q CB -0.476 27.851 28.738 -0.684 0.000 0.899 171 Q HN 0.256 nan 8.270 nan 0.000 0.423 172 V N 1.649 121.290 119.914 -0.456 0.000 2.231 172 V HA -0.298 3.825 4.120 0.005 0.000 0.248 172 V C 2.418 178.293 176.094 -0.365 0.000 1.054 172 V CA 2.320 64.421 62.300 -0.331 0.000 1.015 172 V CB -0.721 30.995 31.823 -0.177 0.000 0.638 172 V HN 0.468 nan 8.190 nan 0.000 0.444 173 E N -0.041 119.953 120.200 -0.344 0.000 2.070 173 E HA -0.328 4.025 4.350 0.005 0.000 0.197 173 E C 2.283 178.738 176.600 -0.242 0.000 1.004 173 E CA 1.920 58.144 56.400 -0.293 0.000 0.805 173 E CB -0.196 29.364 29.700 -0.232 0.000 0.744 173 E HN 0.735 nan 8.360 nan 0.000 0.451 174 E N -0.325 119.741 120.200 -0.222 0.000 2.070 174 E HA -0.262 4.091 4.350 0.005 0.000 0.197 174 E C 2.179 178.658 176.600 -0.201 0.000 1.004 174 E CA 1.478 57.779 56.400 -0.165 0.000 0.805 174 E CB 0.064 29.695 29.700 -0.115 0.000 0.744 174 E HN 0.285 nan 8.360 nan 0.000 0.451 175 Q N 0.077 119.675 119.800 -0.336 0.000 2.172 175 Q HA -0.083 4.260 4.340 0.005 0.000 0.200 175 Q C 2.388 178.289 176.000 -0.164 0.000 0.964 175 Q CA 0.863 56.467 55.803 -0.332 0.000 0.855 175 Q CB -0.120 28.220 28.738 -0.663 0.000 0.918 175 Q HN 0.483 nan 8.270 nan 0.000 0.444 176 I N 1.472 121.892 120.570 -0.250 0.000 2.179 176 I HA -0.288 3.885 4.170 0.005 0.000 0.242 176 I C 1.761 177.833 176.117 -0.075 0.000 1.088 176 I CA 0.983 62.120 61.300 -0.272 0.000 1.357 176 I CB -0.357 37.285 38.000 -0.598 0.000 1.051 176 I HN 0.161 nan 8.210 nan 0.000 0.409 177 N N 0.736 119.383 118.700 -0.089 0.000 2.120 177 N HA -0.192 4.551 4.740 0.005 0.000 0.188 177 N C 1.888 177.422 175.510 0.039 0.000 1.024 177 N CA 1.128 54.165 53.050 -0.021 0.000 0.852 177 N CB -0.467 37.997 38.487 -0.039 0.000 1.003 177 N HN 0.333 nan 8.380 nan 0.000 0.424 178 R N -0.002 120.521 120.500 0.040 0.000 2.081 178 R HA -0.087 4.256 4.340 0.005 0.000 0.235 178 R C 2.163 178.532 176.300 0.115 0.000 1.131 178 R CA 0.988 57.137 56.100 0.082 0.000 0.960 178 R CB -0.450 29.897 30.300 0.079 0.000 0.856 178 R HN 0.190 nan 8.270 nan 0.000 0.436 179 F N 1.724 121.662 119.950 -0.020 0.000 2.095 179 F HA -0.270 4.260 4.527 0.004 0.000 0.298 179 F C 1.726 177.561 175.800 0.058 0.000 1.104 179 F CA 1.978 59.990 58.000 0.020 0.000 1.232 179 F CB -0.152 38.888 39.000 0.065 0.000 0.987 179 F HN 0.089 nan 8.300 nan 0.000 0.475 180 D N 0.297 120.864 120.400 0.279 0.000 2.117 180 D HA -0.159 4.485 4.640 0.005 0.000 0.198 180 D C 2.150 178.466 176.300 0.027 0.000 0.982 180 D CA 1.433 55.534 54.000 0.169 0.000 0.828 180 D CB -0.379 40.529 40.800 0.179 0.000 0.967 180 D HN 0.516 nan 8.370 nan 0.000 0.464 181 E N 0.415 120.630 120.200 0.026 0.000 2.058 181 E HA -0.151 4.202 4.350 0.005 0.000 0.194 181 E C 2.426 179.005 176.600 -0.034 0.000 0.997 181 E CA 0.609 57.011 56.400 0.004 0.000 0.801 181 E CB -0.116 29.602 29.700 0.031 0.000 0.746 181 E HN 0.265 nan 8.360 nan 0.000 0.450 182 L N 0.537 121.726 121.223 -0.058 0.000 2.017 182 L HA -0.184 4.159 4.340 0.005 0.000 0.208 182 L C 2.635 179.392 176.870 -0.188 0.000 1.073 182 L CA 1.045 55.824 54.840 -0.101 0.000 0.745 182 L CB -0.513 41.471 42.059 -0.125 0.000 0.894 182 L HN 0.138 nan 8.230 nan 0.000 0.432 183 A N -0.016 122.631 122.820 -0.289 0.000 1.908 183 A HA -0.244 4.079 4.320 0.005 0.000 0.218 183 A C 2.154 179.559 177.584 -0.299 0.000 1.181 183 A CA 1.832 53.640 52.037 -0.381 0.000 0.627 183 A CB -0.512 18.238 19.000 -0.417 0.000 0.818 183 A HN 0.469 nan 8.150 nan 0.000 0.445 184 E N -0.189 119.905 120.200 -0.176 0.000 2.204 184 E HA -0.124 4.230 4.350 0.005 0.000 0.195 184 E C 0.826 177.359 176.600 -0.112 0.000 0.990 184 E CA 0.972 57.296 56.400 -0.126 0.000 0.821 184 E CB -0.091 29.571 29.700 -0.064 0.000 0.750 184 E HN 0.560 nan 8.360 nan 0.000 0.477 185 N N 0.013 118.649 118.700 -0.105 0.000 2.230 185 N HA 0.077 4.820 4.740 0.005 0.000 0.202 185 N C -0.450 175.008 175.510 -0.088 0.000 1.119 185 N CA 0.129 53.133 53.050 -0.077 0.000 0.851 185 N CB 0.983 39.443 38.487 -0.045 0.000 0.990 185 N HN -0.105 nan 8.380 nan 0.000 0.497 186 S N 0.198 115.818 115.700 -0.134 0.000 2.608 186 S HA 0.286 4.759 4.470 0.005 0.000 0.291 186 S C 0.696 175.216 174.600 -0.133 0.000 1.146 186 S CA -0.739 57.381 58.200 -0.133 0.000 1.043 186 S CB 1.906 65.001 63.200 -0.175 0.000 1.037 186 S HN 0.316 nan 8.310 nan 0.000 0.520 187 T N 0.380 114.875 114.554 -0.099 0.000 2.795 187 T HA 0.137 4.490 4.350 0.005 0.000 0.314 187 T C 1.004 175.639 174.700 -0.109 0.000 1.069 187 T CA -0.310 61.738 62.100 -0.086 0.000 1.071 187 T CB 0.282 69.116 68.868 -0.056 0.000 0.988 187 T HN 0.503 nan 8.240 nan 0.000 0.543 188 E N 0.322 120.469 120.200 -0.088 0.000 2.110 188 E HA -0.155 4.198 4.350 0.005 0.000 0.193 188 E C 1.945 178.514 176.600 -0.052 0.000 0.988 188 E CA 1.308 57.658 56.400 -0.083 0.000 0.804 188 E CB -0.309 29.360 29.700 -0.053 0.000 0.745 188 E HN 0.923 nan 8.360 nan 0.000 0.458 189 E N 0.646 120.824 120.200 -0.037 0.000 2.072 189 E HA -0.124 4.229 4.350 0.005 0.000 0.191 189 E C 2.104 178.696 176.600 -0.015 0.000 0.985 189 E CA 0.890 57.281 56.400 -0.016 0.000 0.801 189 E CB 0.252 29.945 29.700 -0.013 0.000 0.750 189 E HN 0.017 nan 8.360 nan 0.000 0.452 190 V N 1.048 120.939 119.914 -0.040 0.000 2.358 190 V HA -0.231 3.893 4.120 0.005 0.000 0.246 190 V C 2.433 178.503 176.094 -0.040 0.000 1.047 190 V CA 1.906 64.180 62.300 -0.043 0.000 1.035 190 V CB -0.471 31.313 31.823 -0.066 0.000 0.658 190 V HN 0.235 nan 8.190 nan 0.000 0.452 191 R N 0.206 120.642 120.500 -0.106 0.000 2.091 191 R HA -0.160 4.183 4.340 0.005 0.000 0.238 191 R C 2.432 178.824 176.300 0.152 0.000 1.136 191 R CA 1.576 57.584 56.100 -0.153 0.000 0.959 191 R CB -0.674 29.332 30.300 -0.491 0.000 0.856 191 R HN 0.536 nan 8.270 nan 0.000 0.437 192 A N 1.189 124.073 122.820 0.107 0.000 1.940 192 A HA -0.185 4.138 4.320 0.005 0.000 0.219 192 A C 1.981 179.658 177.584 0.155 0.000 1.176 192 A CA 1.331 53.458 52.037 0.151 0.000 0.631 192 A CB -0.258 18.792 19.000 0.083 0.000 0.814 192 A HN 0.015 nan 8.150 nan 0.000 0.446 193 K N -0.583 119.887 120.400 0.116 0.000 2.103 193 K HA 0.039 4.362 4.320 0.005 0.000 0.204 193 K C 1.986 178.693 176.600 0.179 0.000 1.052 193 K CA 1.370 57.728 56.287 0.119 0.000 0.945 193 K CB -0.443 32.098 32.500 0.069 0.000 0.722 193 K HN 0.625 nan 8.250 nan 0.000 0.443 194 M N 0.324 120.050 119.600 0.208 0.000 2.086 194 M HA -0.186 4.298 4.480 0.005 0.000 0.261 194 M C 2.283 178.840 176.300 0.430 0.000 1.067 194 M CA 1.688 57.175 55.300 0.312 0.000 1.116 194 M CB -0.295 32.464 32.600 0.264 0.000 1.348 194 M HN 0.000 nan 8.290 nan 0.000 0.407 195 K N 0.536 121.166 120.400 0.383 0.000 2.032 195 K HA -0.243 4.080 4.320 0.005 0.000 0.209 195 K C 1.933 178.676 176.600 0.237 0.000 1.048 195 K CA 1.851 58.265 56.287 0.211 0.000 0.927 195 K CB -0.156 32.426 32.500 0.137 0.000 0.712 195 K HN 0.334 nan 8.250 nan 0.000 0.441 196 E N 0.537 120.863 120.200 0.209 0.000 2.058 196 E HA -0.231 4.122 4.350 0.005 0.000 0.194 196 E C 1.645 178.374 176.600 0.216 0.000 0.997 196 E CA 1.728 58.228 56.400 0.167 0.000 0.801 196 E CB -0.091 29.686 29.700 0.127 0.000 0.746 196 E HN 0.429 nan 8.360 nan 0.000 0.450 197 N N -0.693 118.185 118.700 0.296 0.000 2.104 197 N HA -0.175 4.568 4.740 0.005 0.000 0.190 197 N C 1.770 177.543 175.510 0.439 0.000 1.024 197 N CA 1.023 54.315 53.050 0.404 0.000 0.853 197 N CB -0.228 38.467 38.487 0.347 0.000 1.008 197 N HN 0.142 nan 8.380 nan 0.000 0.424 198 F N 1.855 121.969 119.950 0.274 0.000 2.102 198 F HA -0.148 4.382 4.527 0.006 0.000 0.298 198 F C 2.085 178.010 175.800 0.207 0.000 1.105 198 F CA 1.026 59.181 58.000 0.258 0.000 1.239 198 F CB -0.485 38.639 39.000 0.206 0.000 0.991 198 F HN -0.229 nan 8.300 nan 0.000 0.474 199 V N 0.838 121.050 119.914 0.497 0.000 2.343 199 V HA -0.306 3.817 4.120 0.005 0.000 0.247 199 V C 2.475 178.562 176.094 -0.012 0.000 1.051 199 V CA 2.056 64.540 62.300 0.306 0.000 1.036 199 V CB -0.646 31.307 31.823 0.217 0.000 0.654 199 V HN 0.370 nan 8.190 nan 0.000 0.451 200 I N -0.041 120.473 120.570 -0.094 0.000 2.226 200 I HA -0.219 3.954 4.170 0.005 0.000 0.245 200 I C 2.561 178.483 176.117 -0.325 0.000 1.100 200 I CA 1.614 62.692 61.300 -0.370 0.000 1.374 200 I CB -0.415 37.302 38.000 -0.472 0.000 1.057 200 I HN 0.250 nan 8.210 nan 0.000 0.413 201 S N 0.235 115.912 115.700 -0.037 0.000 2.399 201 S HA -0.144 4.330 4.470 0.005 0.000 0.231 201 S C 2.198 176.708 174.600 -0.150 0.000 1.022 201 S CA 1.466 59.713 58.200 0.078 0.000 0.983 201 S CB -0.127 63.289 63.200 0.359 0.000 0.803 201 S HN 0.388 nan 8.310 nan 0.000 0.480 202 S N 0.497 116.148 115.700 -0.082 0.000 2.368 202 S HA -0.106 4.367 4.470 0.005 0.000 0.224 202 S C 1.598 176.118 174.600 -0.134 0.000 1.029 202 S CA 1.192 59.382 58.200 -0.016 0.000 0.988 202 S CB -0.499 62.937 63.200 0.393 0.000 0.838 202 S HN 0.675 nan 8.310 nan 0.000 0.462 203 Y N 1.334 121.286 120.300 -0.581 0.000 2.097 203 Y HA -0.286 4.266 4.550 0.004 0.000 0.282 203 Y C 2.058 177.573 175.900 -0.643 0.000 1.152 203 Y CA 1.630 59.091 58.100 -1.065 0.000 1.136 203 Y CB -0.685 36.870 38.460 -1.507 0.000 0.975 203 Y HN 0.196 nan 8.280 nan 0.000 0.498 204 Y N 0.976 120.879 120.300 -0.663 0.000 2.224 204 Y HA -0.199 4.356 4.550 0.008 0.000 0.289 204 Y C 2.503 177.882 175.900 -0.868 0.000 1.146 204 Y CA 1.630 59.195 58.100 -0.891 0.000 1.182 204 Y CB -0.590 37.068 38.460 -1.335 0.000 0.983 204 Y HN 0.205 nan 8.280 nan 0.000 0.524 205 E N -0.888 118.916 120.200 -0.660 0.000 2.085 205 E HA -0.271 4.082 4.350 0.005 0.000 0.194 205 E C 2.091 178.357 176.600 -0.557 0.000 0.994 205 E CA 1.448 57.550 56.400 -0.498 0.000 0.801 205 E CB -0.890 28.618 29.700 -0.321 0.000 0.743 205 E HN 0.603 nan 8.360 nan 0.000 0.453 206 Y N 2.142 122.224 120.300 -0.364 0.000 2.128 206 Y HA -0.237 4.316 4.550 0.005 0.000 0.284 206 Y C 2.283 178.068 175.900 -0.192 0.000 1.154 206 Y CA 1.823 59.862 58.100 -0.101 0.000 1.149 206 Y CB -0.061 38.482 38.460 0.138 0.000 0.976 206 Y HN -0.013 nan 8.280 nan 0.000 0.505 207 Q N -0.790 118.792 119.800 -0.364 0.000 2.224 207 Q HA -0.191 4.152 4.340 0.005 0.000 0.203 207 Q C 2.217 178.049 176.000 -0.280 0.000 0.970 207 Q CA 1.402 56.995 55.803 -0.348 0.000 0.865 207 Q CB -0.828 27.685 28.738 -0.375 0.000 0.922 207 Q HN 0.607 nan 8.270 nan 0.000 0.445 208 F N -0.474 119.192 119.950 -0.473 0.000 2.186 208 F HA -0.193 4.336 4.527 0.004 0.000 0.299 208 F C 1.651 177.154 175.800 -0.494 0.000 1.090 208 F CA 1.104 58.849 58.000 -0.426 0.000 1.307 208 F CB -0.150 38.560 39.000 -0.483 0.000 1.019 208 F HN 0.081 nan 8.300 nan 0.000 0.489 209 W N -0.274 120.796 121.300 -0.384 0.000 2.358 209 W HA -0.080 4.585 4.660 0.008 0.000 0.303 209 W C 2.634 178.701 176.519 -0.753 0.000 1.208 209 W CA 0.845 57.678 57.345 -0.853 0.000 1.274 209 W CB -1.241 27.477 29.460 -1.236 0.000 1.138 209 W HN 0.034 nan 8.180 nan 0.000 0.515 210 G N 0.403 109.006 108.800 -0.329 0.000 2.394 210 G HA2 -0.276 3.687 3.960 0.005 0.000 0.215 210 G HA3 -0.276 3.687 3.960 0.005 0.000 0.215 210 G C 1.456 176.329 174.900 -0.045 0.000 1.165 210 G CA 0.975 46.087 45.100 0.019 0.000 0.784 210 G HN 0.189 nan 8.290 nan 0.000 0.535 211 M N 1.148 120.643 119.600 -0.175 0.000 2.089 211 M HA -0.150 4.333 4.480 0.005 0.000 0.257 211 M C 2.660 178.840 176.300 -0.200 0.000 1.071 211 M CA 2.271 57.452 55.300 -0.198 0.000 1.096 211 M CB -0.283 32.140 32.600 -0.295 0.000 1.330 211 M HN 0.274 nan 8.290 nan 0.000 0.403 212 A N -0.962 121.731 122.820 -0.211 0.000 1.898 212 A HA -0.206 4.117 4.320 0.005 0.000 0.216 212 A C 1.909 179.491 177.584 -0.004 0.000 1.181 212 A CA 1.352 53.333 52.037 -0.092 0.000 0.620 212 A CB -1.250 17.570 19.000 -0.301 0.000 0.819 212 A HN 0.729 nan 8.150 nan 0.000 0.442 213 Y N 0.585 120.864 120.300 -0.034 0.000 2.224 213 Y HA -0.133 4.420 4.550 0.005 0.000 0.289 213 Y C 2.335 178.222 175.900 -0.023 0.000 1.146 213 Y CA 1.847 60.031 58.100 0.139 0.000 1.182 213 Y CB -0.090 38.517 38.460 0.246 0.000 0.983 213 Y HN 0.263 nan 8.280 nan 0.000 0.524 214 R N 0.294 120.751 120.500 -0.072 0.000 2.297 214 R HA 0.044 4.388 4.340 0.005 0.000 0.197 214 R C 0.160 176.260 176.300 -0.334 0.000 0.943 214 R CA 0.351 56.345 56.100 -0.177 0.000 1.038 214 R CB -0.015 30.222 30.300 -0.106 0.000 0.957 214 R HN 0.116 nan 8.270 nan 0.000 0.484 215 K N 1.986 122.031 120.400 -0.592 0.000 3.278 215 K HA -0.210 4.114 4.320 0.005 0.000 0.270 215 K C -0.522 175.625 176.600 -0.754 0.000 0.955 215 K CA 0.542 56.095 56.287 -1.223 0.000 0.723 215 K CB -1.220 30.840 32.500 -0.734 0.000 1.382 215 K HN 0.443 nan 8.250 nan 0.000 0.461 216 E N 0.494 120.403 120.200 -0.485 0.000 2.608 216 E HA 0.028 4.381 4.350 0.005 0.000 0.259 216 E C 0.671 177.230 176.600 -0.069 0.000 0.951 216 E CA 0.699 56.984 56.400 -0.191 0.000 0.945 216 E CB 0.445 30.050 29.700 -0.158 0.000 0.916 216 E HN 0.433 nan 8.360 nan 0.000 0.477 217 G N 2.898 111.653 108.800 -0.075 0.000 2.932 217 G HA2 0.226 4.189 3.960 0.005 0.000 0.283 217 G HA3 0.226 4.189 3.960 0.005 0.000 0.283 217 G C -0.513 174.336 174.900 -0.086 0.000 1.336 217 G CA -0.693 44.402 45.100 -0.009 0.000 1.056 217 G HN 0.767 nan 8.290 nan 0.000 0.522 218 W N -0.574 120.707 121.300 -0.032 0.000 2.576 218 W HA 0.162 4.825 4.660 0.006 0.000 0.270 218 W C 2.553 179.056 176.519 -0.026 0.000 1.255 218 W CA 0.813 58.135 57.345 -0.037 0.000 1.314 218 W CB 0.226 29.647 29.460 -0.064 0.000 1.101 218 W HN 0.363 nan 8.180 nan 0.000 0.595 219 S N -0.013 115.791 115.700 0.172 0.000 2.603 219 S HA -0.031 4.442 4.470 0.005 0.000 0.220 219 S C 0.165 174.795 174.600 0.050 0.000 0.967 219 S CA 0.132 58.391 58.200 0.097 0.000 0.920 219 S CB -0.489 62.754 63.200 0.072 0.000 0.773 219 S HN 0.065 nan 8.310 nan 0.000 0.529 220 D N 0.000 120.416 120.400 0.027 0.000 6.856 220 D HA 0.000 4.643 4.640 0.005 0.000 0.175 220 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 220 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 220 D HN 0.000 nan 8.370 nan 0.000 0.683