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 3gou_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNI KSTWDKIGGH AGDYGGEALD RTFQSFPTTK TYFPHFDLSP DATA SEQUENCE GSAQVKAHGK KVADALTTAV AHLDDLPGAL SALSDLHAYK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA CHHPTEFTPA VHASLDKFFA AVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.093 176.094 -0.001 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 L N 1.884 123.107 121.223 0.001 0.000 3.981 2 L HA -0.121 4.218 4.340 -0.001 0.000 0.403 2 L C 0.882 177.747 176.870 -0.008 0.000 1.192 2 L CA 0.739 55.579 54.840 0.001 0.000 0.910 2 L CB -1.486 40.578 42.059 0.009 0.000 2.088 2 L HN 1.250 nan 8.230 nan 0.000 0.769 3 S N -1.380 114.315 115.700 -0.009 0.000 2.552 3 S HA 0.169 4.639 4.470 -0.001 0.000 0.289 3 S C -1.078 173.512 174.600 -0.016 0.000 1.304 3 S CA -0.785 57.408 58.200 -0.012 0.000 1.063 3 S CB 0.780 63.973 63.200 -0.011 0.000 0.848 3 S HN 0.084 nan 8.310 nan 0.000 0.499 4 P HA -0.212 nan 4.420 nan 0.000 0.219 4 P C 1.464 178.751 177.300 -0.023 0.000 1.145 4 P CA 1.799 64.886 63.100 -0.021 0.000 0.813 4 P CB -0.187 31.503 31.700 -0.018 0.000 0.771 5 A N -0.097 122.711 122.820 -0.020 0.000 1.845 5 A HA -0.230 4.090 4.320 -0.001 0.000 0.215 5 A C 2.066 179.634 177.584 -0.026 0.000 1.195 5 A CA 2.164 54.188 52.037 -0.021 0.000 0.616 5 A CB -1.340 17.649 19.000 -0.018 0.000 0.832 5 A HN 0.099 nan 8.150 nan 0.000 0.443 6 D N -0.212 120.172 120.400 -0.026 0.000 2.117 6 D HA -0.100 4.540 4.640 -0.001 0.000 0.198 6 D C 1.941 178.208 176.300 -0.055 0.000 0.982 6 D CA 1.185 55.166 54.000 -0.032 0.000 0.828 6 D CB -0.294 40.494 40.800 -0.020 0.000 0.967 6 D HN 0.444 nan 8.370 nan 0.000 0.464 7 K N 0.190 120.558 120.400 -0.052 0.000 2.074 7 K HA -0.108 4.211 4.320 -0.001 0.000 0.209 7 K C 2.084 178.638 176.600 -0.078 0.000 1.048 7 K CA 1.233 57.476 56.287 -0.074 0.000 0.926 7 K CB -0.427 32.040 32.500 -0.054 0.000 0.713 7 K HN 0.135 nan 8.250 nan 0.000 0.444 8 T N 1.284 115.806 114.554 -0.053 0.000 2.788 8 T HA -0.102 4.248 4.350 -0.001 0.000 0.268 8 T C 1.562 176.237 174.700 -0.042 0.000 1.044 8 T CA 1.594 63.669 62.100 -0.043 0.000 1.139 8 T CB -0.274 68.577 68.868 -0.029 0.000 0.867 8 T HN 0.374 nan 8.240 nan 0.000 0.454 9 N N 0.536 119.209 118.700 -0.044 0.000 2.171 9 N HA 0.085 4.824 4.740 -0.001 0.000 0.184 9 N C 1.778 177.259 175.510 -0.048 0.000 1.021 9 N CA 0.747 53.777 53.050 -0.033 0.000 0.854 9 N CB -0.204 38.267 38.487 -0.026 0.000 0.994 9 N HN 0.310 nan 8.380 nan 0.000 0.426 10 I N 1.499 122.000 120.570 -0.116 0.000 2.113 10 I HA -0.272 3.898 4.170 -0.001 0.000 0.238 10 I C 2.168 178.200 176.117 -0.142 0.000 1.070 10 I CA 1.253 62.419 61.300 -0.225 0.000 1.332 10 I CB -0.255 37.460 38.000 -0.474 0.000 1.044 10 I HN 0.071 nan 8.210 nan 0.000 0.402 11 K N 0.396 120.714 120.400 -0.137 0.000 2.020 11 K HA -0.230 4.089 4.320 -0.001 0.000 0.212 11 K C 2.392 178.997 176.600 0.008 0.000 1.050 11 K CA 2.019 58.265 56.287 -0.069 0.000 0.929 11 K CB -0.474 31.983 32.500 -0.072 0.000 0.714 11 K HN 0.218 nan 8.250 nan 0.000 0.443 12 S N 0.231 115.928 115.700 -0.005 0.000 2.374 12 S HA -0.164 4.306 4.470 -0.001 0.000 0.227 12 S C 1.912 176.524 174.600 0.021 0.000 1.037 12 S CA 2.042 60.246 58.200 0.008 0.000 1.024 12 S CB -0.285 62.915 63.200 0.000 0.000 0.861 12 S HN 0.319 nan 8.310 nan 0.000 0.456 13 T N 0.306 114.884 114.554 0.039 0.000 2.809 13 T HA -0.037 4.313 4.350 -0.001 0.000 0.260 13 T C 1.353 176.080 174.700 0.045 0.000 1.039 13 T CA 0.785 62.908 62.100 0.039 0.000 1.141 13 T CB -0.452 68.471 68.868 0.092 0.000 0.869 13 T HN 0.569 nan 8.240 nan 0.000 0.437 14 W N 1.868 123.102 121.300 -0.111 0.000 2.387 14 W HA -0.131 4.529 4.660 -0.001 0.000 0.272 14 W C 1.634 178.112 176.519 -0.069 0.000 1.224 14 W CA 1.043 58.337 57.345 -0.084 0.000 1.210 14 W CB -0.117 29.277 29.460 -0.110 0.000 1.125 14 W HN 0.366 nan 8.180 nan 0.000 0.572 15 D N -0.330 120.111 120.400 0.068 0.000 2.162 15 D HA -0.121 4.519 4.640 -0.001 0.000 0.203 15 D C 1.990 178.263 176.300 -0.046 0.000 0.967 15 D CA 1.338 55.346 54.000 0.013 0.000 0.840 15 D CB 0.093 40.906 40.800 0.023 0.000 0.972 15 D HN 0.008 nan 8.370 nan 0.000 0.482 16 K N -0.226 120.126 120.400 -0.081 0.000 2.418 16 K HA 0.085 4.404 4.320 -0.001 0.000 0.195 16 K C 1.893 178.402 176.600 -0.151 0.000 1.035 16 K CA 0.069 56.308 56.287 -0.080 0.000 1.003 16 K CB 0.481 32.945 32.500 -0.060 0.000 0.793 16 K HN 0.239 nan 8.250 nan 0.000 0.494 17 I N 1.125 121.516 120.570 -0.298 0.000 2.179 17 I HA -0.253 3.916 4.170 -0.001 0.000 0.242 17 I C 1.662 177.674 176.117 -0.175 0.000 1.088 17 I CA 1.463 62.593 61.300 -0.284 0.000 1.357 17 I CB -0.568 37.101 38.000 -0.551 0.000 1.051 17 I HN 0.400 nan 8.210 nan 0.000 0.409 18 G N 0.221 108.902 108.800 -0.199 0.000 2.596 18 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.304 18 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.304 18 G C 0.978 175.733 174.900 -0.242 0.000 1.189 18 G CA 0.212 45.211 45.100 -0.170 0.000 0.986 18 G HN 0.510 nan 8.290 nan 0.000 0.548 19 G N -1.338 107.265 108.800 -0.329 0.000 2.813 19 G HA2 0.242 4.202 3.960 -0.001 0.000 0.209 19 G HA3 0.242 4.202 3.960 -0.001 0.000 0.209 19 G C 1.160 175.793 174.900 -0.445 0.000 1.150 19 G CA 1.300 46.187 45.100 -0.356 0.000 0.785 19 G HN 0.732 nan 8.290 nan 0.000 0.535 20 H N 0.532 119.349 119.070 -0.421 0.000 2.555 20 H HA 0.226 4.782 4.556 -0.001 0.000 0.269 20 H C 2.585 177.258 175.328 -1.090 0.000 0.988 20 H CA 0.463 56.062 56.048 -0.748 0.000 1.178 20 H CB 0.048 29.308 29.762 -0.836 0.000 1.373 20 H HN 0.377 nan 8.280 nan 0.000 0.588 21 A N 0.896 123.355 122.820 -0.602 0.000 1.859 21 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 21 A C 2.836 180.293 177.584 -0.212 0.000 1.198 21 A CA 1.896 53.673 52.037 -0.433 0.000 0.629 21 A CB -1.261 17.579 19.000 -0.267 0.000 0.830 21 A HN 0.453 nan 8.150 nan 0.000 0.446 22 G N -0.750 107.967 108.800 -0.138 0.000 2.442 22 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.219 22 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.219 22 G C 1.226 176.093 174.900 -0.054 0.000 1.141 22 G CA 1.394 46.463 45.100 -0.052 0.000 0.763 22 G HN 0.464 nan 8.290 nan 0.000 0.554 23 D N -0.527 119.799 120.400 -0.124 0.000 2.144 23 D HA -0.074 4.566 4.640 -0.001 0.000 0.199 23 D C 2.139 178.480 176.300 0.070 0.000 0.984 23 D CA 0.680 54.646 54.000 -0.058 0.000 0.834 23 D CB -0.229 40.511 40.800 -0.100 0.000 0.955 23 D HN 0.593 nan 8.370 nan 0.000 0.465 24 Y N 0.118 120.375 120.300 -0.071 0.000 2.163 24 Y HA -0.079 4.470 4.550 -0.000 0.000 0.288 24 Y C 2.673 178.546 175.900 -0.045 0.000 1.136 24 Y CA 0.386 58.443 58.100 -0.072 0.000 1.147 24 Y CB -0.408 37.997 38.460 -0.091 0.000 0.987 24 Y HN 0.010 nan 8.280 nan 0.000 0.509 25 G N 0.351 109.231 108.800 0.133 0.000 2.545 25 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.222 25 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.222 25 G C 1.815 176.714 174.900 -0.000 0.000 1.126 25 G CA 1.162 46.292 45.100 0.050 0.000 0.754 25 G HN 0.518 nan 8.290 nan 0.000 0.583 26 G N 0.037 108.852 108.800 0.024 0.000 2.404 26 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.215 26 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.215 26 G C 1.549 176.452 174.900 0.004 0.000 1.174 26 G CA 1.092 46.201 45.100 0.016 0.000 0.780 26 G HN 0.524 nan 8.290 nan 0.000 0.537 27 E N 0.480 120.699 120.200 0.032 0.000 2.072 27 E HA -0.031 4.318 4.350 -0.001 0.000 0.191 27 E C 2.794 179.362 176.600 -0.052 0.000 0.985 27 E CA 0.864 57.271 56.400 0.012 0.000 0.801 27 E CB -0.197 29.542 29.700 0.066 0.000 0.750 27 E HN 0.307 nan 8.360 nan 0.000 0.452 28 A N 1.455 124.239 122.820 -0.060 0.000 1.865 28 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 28 A C 2.244 179.710 177.584 -0.196 0.000 1.191 28 A CA 1.349 53.313 52.037 -0.122 0.000 0.623 28 A CB -0.844 18.094 19.000 -0.103 0.000 0.826 28 A HN 0.327 nan 8.150 nan 0.000 0.444 29 L N -0.732 120.355 121.223 -0.226 0.000 2.012 29 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 29 L C 2.501 179.033 176.870 -0.562 0.000 1.073 29 L CA 1.885 56.451 54.840 -0.456 0.000 0.748 29 L CB -0.649 41.208 42.059 -0.337 0.000 0.891 29 L HN 0.481 nan 8.230 nan 0.000 0.431 30 D N 0.121 120.401 120.400 -0.200 0.000 2.116 30 D HA -0.235 4.405 4.640 -0.001 0.000 0.193 30 D C 2.297 178.553 176.300 -0.072 0.000 0.998 30 D CA 1.534 55.515 54.000 -0.031 0.000 0.836 30 D CB 0.052 40.856 40.800 0.007 0.000 0.951 30 D HN 0.051 nan 8.370 nan 0.000 0.449 31 R N -0.920 119.499 120.500 -0.135 0.000 2.096 31 R HA -0.061 4.278 4.340 -0.001 0.000 0.235 31 R C 2.268 178.472 176.300 -0.159 0.000 1.127 31 R CA 1.595 57.611 56.100 -0.141 0.000 0.968 31 R CB -0.240 29.966 30.300 -0.156 0.000 0.861 31 R HN 0.218 nan 8.270 nan 0.000 0.440 32 T N 0.519 114.958 114.554 -0.192 0.000 2.777 32 T HA -0.096 4.254 4.350 -0.001 0.000 0.266 32 T C 1.310 176.021 174.700 0.018 0.000 1.040 32 T CA 1.144 63.201 62.100 -0.072 0.000 1.141 32 T CB -0.199 68.569 68.868 -0.167 0.000 0.868 32 T HN 0.067 nan 8.240 nan 0.000 0.444 33 F N 2.077 122.048 119.950 0.036 0.000 2.134 33 F HA -0.062 4.464 4.527 -0.000 0.000 0.299 33 F C 2.643 178.441 175.800 -0.003 0.000 1.097 33 F CA 0.688 58.711 58.000 0.038 0.000 1.264 33 F CB -0.994 38.013 39.000 0.012 0.000 1.001 33 F HN 0.245 nan 8.300 nan 0.000 0.479 34 Q N -0.536 119.336 119.800 0.119 0.000 2.083 34 Q HA -0.087 4.253 4.340 -0.001 0.000 0.198 34 Q C 2.286 178.231 176.000 -0.091 0.000 0.969 34 Q CA 1.699 57.512 55.803 0.015 0.000 0.838 34 Q CB -0.464 28.262 28.738 -0.020 0.000 0.900 34 Q HN 0.325 nan 8.270 nan 0.000 0.436 35 S N 0.384 115.928 115.700 -0.260 0.000 2.395 35 S HA 0.009 4.479 4.470 -0.001 0.000 0.225 35 S C 0.434 174.655 174.600 -0.632 0.000 1.027 35 S CA 0.744 58.590 58.200 -0.589 0.000 0.965 35 S CB 0.058 62.645 63.200 -1.022 0.000 0.812 35 S HN 0.225 nan 8.310 nan 0.000 0.482 36 F N 1.010 121.014 119.950 0.089 0.000 2.451 36 F HA 0.397 4.924 4.527 -0.000 0.000 0.367 36 F C -2.406 173.479 175.800 0.143 0.000 1.100 36 F CA -2.255 55.805 58.000 0.100 0.000 1.171 36 F CB 1.445 40.498 39.000 0.087 0.000 1.405 36 F HN -0.043 nan 8.300 nan 0.000 0.482 37 P HA -0.113 nan 4.420 nan 0.000 0.226 37 P C 1.863 179.280 177.300 0.195 0.000 1.153 37 P CA 1.090 64.303 63.100 0.188 0.000 0.777 37 P CB 0.233 32.001 31.700 0.114 0.000 0.794 38 T N -0.888 113.794 114.554 0.213 0.000 2.803 38 T HA -0.142 4.207 4.350 -0.001 0.000 0.269 38 T C 1.691 176.532 174.700 0.235 0.000 1.052 38 T CA 2.155 64.361 62.100 0.177 0.000 1.136 38 T CB -0.830 68.130 68.868 0.154 0.000 0.864 38 T HN 0.293 nan 8.240 nan 0.000 0.467 39 T N -0.388 114.370 114.554 0.339 0.000 3.023 39 T HA 0.057 4.407 4.350 -0.001 0.000 0.266 39 T C 1.654 176.710 174.700 0.594 0.000 1.093 39 T CA 0.487 62.873 62.100 0.476 0.000 1.129 39 T CB -0.259 68.879 68.868 0.449 0.000 0.899 39 T HN 0.482 nan 8.240 nan 0.000 0.491 40 K N 0.882 121.526 120.400 0.406 0.000 2.515 40 K HA 0.038 4.357 4.320 -0.001 0.000 0.196 40 K C 1.923 178.608 176.600 0.141 0.000 1.038 40 K CA 0.846 57.207 56.287 0.124 0.000 0.967 40 K CB -0.339 32.099 32.500 -0.105 0.000 0.780 40 K HN 0.211 nan 8.250 nan 0.000 0.483 41 T N 0.174 114.820 114.554 0.153 0.000 3.085 41 T HA -0.011 4.339 4.350 -0.001 0.000 0.263 41 T C 0.654 175.248 174.700 -0.176 0.000 1.127 41 T CA 0.641 62.719 62.100 -0.036 0.000 1.103 41 T CB -0.103 68.700 68.868 -0.109 0.000 0.921 41 T HN 0.268 nan 8.240 nan 0.000 0.510 42 Y N -0.744 119.520 120.300 -0.060 0.000 2.511 42 Y HA 0.294 4.844 4.550 -0.001 0.000 0.279 42 Y C 0.402 175.932 175.900 -0.617 0.000 1.157 42 Y CA 0.025 57.916 58.100 -0.348 0.000 1.300 42 Y CB 0.226 38.397 38.460 -0.482 0.000 1.052 42 Y HN 0.181 nan 8.280 nan 0.000 0.529 43 F N 0.426 120.334 119.950 -0.069 0.000 2.739 43 F HA 0.328 4.855 4.527 -0.001 0.000 0.345 43 F C -1.774 173.882 175.800 -0.239 0.000 1.373 43 F CA -2.112 55.653 58.000 -0.393 0.000 1.160 43 F CB 0.535 39.161 39.000 -0.624 0.000 1.137 43 F HN -0.099 nan 8.300 nan 0.000 0.524 44 P HA -0.191 nan 4.420 nan 0.000 0.225 44 P C 1.080 178.466 177.300 0.144 0.000 1.148 44 P CA 1.558 64.710 63.100 0.086 0.000 0.779 44 P CB -0.147 31.594 31.700 0.069 0.000 0.780 45 H N -2.807 116.321 119.070 0.096 0.000 2.539 45 H HA 0.245 4.801 4.556 -0.001 0.000 0.269 45 H C 0.231 175.790 175.328 0.386 0.000 0.980 45 H CA -0.599 55.556 56.048 0.180 0.000 1.152 45 H CB -0.931 28.922 29.762 0.152 0.000 1.407 45 H HN 0.127 nan 8.280 nan 0.000 0.564 46 F N 1.868 121.650 119.950 -0.280 0.000 2.425 46 F HA 0.169 4.696 4.527 -0.000 0.000 0.331 46 F C 0.602 176.321 175.800 -0.134 0.000 1.085 46 F CA -1.402 56.466 58.000 -0.220 0.000 1.028 46 F CB 1.588 40.430 39.000 -0.263 0.000 1.177 46 F HN -0.001 nan 8.300 nan 0.000 0.487 47 D N 3.720 124.120 120.400 0.000 0.000 2.348 47 D HA 0.120 4.760 4.640 -0.001 0.000 0.253 47 D C 0.088 176.363 176.300 -0.041 0.000 1.161 47 D CA 0.167 54.150 54.000 -0.028 0.000 0.876 47 D CB 1.073 41.842 40.800 -0.051 0.000 1.160 47 D HN 0.500 nan 8.370 nan 0.000 0.459 48 L N 2.442 123.628 121.223 -0.062 0.000 2.769 48 L HA 0.140 4.480 4.340 -0.001 0.000 0.240 48 L C 1.266 178.106 176.870 -0.049 0.000 1.163 48 L CA -0.423 54.352 54.840 -0.108 0.000 0.962 48 L CB -0.043 41.850 42.059 -0.277 0.000 1.258 48 L HN 0.250 nan 8.230 nan 0.000 0.513 49 S N 1.436 117.116 115.700 -0.033 0.000 2.548 49 S HA -0.064 4.406 4.470 -0.001 0.000 0.266 49 S C -0.770 173.829 174.600 -0.002 0.000 1.374 49 S CA -0.568 57.622 58.200 -0.017 0.000 0.997 49 S CB 0.379 63.566 63.200 -0.020 0.000 0.855 49 S HN 0.217 nan 8.310 nan 0.000 0.534 50 P HA -0.100 nan 4.420 nan 0.000 0.217 50 P C 0.881 178.184 177.300 0.005 0.000 1.148 50 P CA 1.733 64.836 63.100 0.006 0.000 0.834 50 P CB -0.172 31.527 31.700 -0.000 0.000 0.783 51 G N -1.299 107.499 108.800 -0.003 0.000 3.324 51 G HA2 0.039 3.999 3.960 -0.001 0.000 0.251 51 G HA3 0.039 3.999 3.960 -0.001 0.000 0.251 51 G C 0.248 175.141 174.900 -0.012 0.000 1.072 51 G CA -0.039 45.059 45.100 -0.005 0.000 0.787 51 G HN 0.252 nan 8.290 nan 0.000 0.537 52 S N 0.703 116.393 115.700 -0.017 0.000 2.784 52 S HA 0.213 4.682 4.470 -0.001 0.000 0.322 52 S C 1.848 176.414 174.600 -0.057 0.000 1.234 52 S CA 0.384 58.556 58.200 -0.046 0.000 1.064 52 S CB 0.611 63.777 63.200 -0.057 0.000 0.787 52 S HN 0.549 nan 8.310 nan 0.000 0.506 53 A N 4.931 127.705 122.820 -0.075 0.000 1.969 53 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 53 A C 2.079 179.590 177.584 -0.122 0.000 1.169 53 A CA 1.315 53.308 52.037 -0.074 0.000 0.635 53 A CB -0.432 18.530 19.000 -0.064 0.000 0.810 53 A HN 0.920 nan 8.150 nan 0.000 0.445 54 Q N -0.457 119.200 119.800 -0.238 0.000 2.020 54 Q HA -0.136 4.204 4.340 -0.001 0.000 0.202 54 Q C 2.164 177.963 176.000 -0.334 0.000 0.982 54 Q CA 1.804 57.322 55.803 -0.475 0.000 0.838 54 Q CB -0.375 27.771 28.738 -0.986 0.000 0.899 54 Q HN 0.481 nan 8.270 nan 0.000 0.423 55 V N 0.988 120.791 119.914 -0.184 0.000 2.332 55 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 55 V C 2.105 178.246 176.094 0.079 0.000 1.055 55 V CA 1.836 64.180 62.300 0.073 0.000 1.038 55 V CB -0.413 31.484 31.823 0.123 0.000 0.651 55 V HN 0.218 nan 8.190 nan 0.000 0.450 56 K N 0.450 120.862 120.400 0.020 0.000 2.032 56 K HA -0.096 4.223 4.320 -0.001 0.000 0.209 56 K C 2.186 178.809 176.600 0.038 0.000 1.048 56 K CA 1.723 58.024 56.287 0.023 0.000 0.927 56 K CB -0.790 31.712 32.500 0.002 0.000 0.712 56 K HN 0.467 nan 8.250 nan 0.000 0.441 57 A N -0.327 122.512 122.820 0.032 0.000 1.897 57 A HA -0.172 4.148 4.320 -0.001 0.000 0.215 57 A C 2.043 179.718 177.584 0.152 0.000 1.181 57 A CA 1.792 53.866 52.037 0.060 0.000 0.620 57 A CB -0.810 18.205 19.000 0.024 0.000 0.821 57 A HN 0.466 nan 8.150 nan 0.000 0.443 58 H N 0.153 119.281 119.070 0.097 0.000 2.352 58 H HA -0.060 4.496 4.556 -0.001 0.000 0.299 58 H C 2.130 177.557 175.328 0.166 0.000 1.097 58 H CA 1.681 57.859 56.048 0.217 0.000 1.311 58 H CB -0.714 29.298 29.762 0.417 0.000 1.377 58 H HN 0.319 nan 8.280 nan 0.000 0.504 59 G N 0.217 109.030 108.800 0.023 0.000 2.432 59 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.219 59 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.219 59 G C 1.746 176.635 174.900 -0.017 0.000 1.135 59 G CA 0.751 45.813 45.100 -0.064 0.000 0.767 59 G HN 0.401 nan 8.290 nan 0.000 0.550 60 K N 0.351 120.768 120.400 0.028 0.000 2.057 60 K HA -0.039 4.280 4.320 -0.001 0.000 0.207 60 K C 2.513 179.151 176.600 0.063 0.000 1.049 60 K CA 1.235 57.548 56.287 0.043 0.000 0.931 60 K CB -0.093 32.435 32.500 0.046 0.000 0.714 60 K HN 0.208 nan 8.250 nan 0.000 0.440 61 K N 0.300 120.747 120.400 0.078 0.000 2.211 61 K HA -0.062 4.257 4.320 -0.001 0.000 0.203 61 K C 1.955 178.603 176.600 0.080 0.000 1.050 61 K CA 0.863 57.216 56.287 0.110 0.000 0.945 61 K CB 0.115 32.735 32.500 0.199 0.000 0.732 61 K HN -0.039 nan 8.250 nan 0.000 0.451 62 V N 1.249 121.156 119.914 -0.013 0.000 2.407 62 V HA -0.157 3.962 4.120 -0.001 0.000 0.245 62 V C 2.309 178.460 176.094 0.096 0.000 1.041 62 V CA 1.878 64.175 62.300 -0.005 0.000 1.040 62 V CB -0.451 31.297 31.823 -0.125 0.000 0.671 62 V HN 0.300 nan 8.190 nan 0.000 0.455 63 A N -0.085 122.803 122.820 0.113 0.000 2.019 63 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 63 A C 1.916 179.646 177.584 0.244 0.000 1.164 63 A CA 1.896 54.062 52.037 0.216 0.000 0.644 63 A CB -0.485 18.602 19.000 0.145 0.000 0.805 63 A HN 0.553 nan 8.150 nan 0.000 0.449 64 D N 0.185 120.683 120.400 0.164 0.000 2.123 64 D HA 0.006 4.645 4.640 -0.001 0.000 0.200 64 D C 2.268 178.660 176.300 0.153 0.000 0.976 64 D CA 1.398 55.491 54.000 0.155 0.000 0.831 64 D CB -0.536 40.333 40.800 0.115 0.000 0.974 64 D HN 0.399 nan 8.370 nan 0.000 0.469 65 A N 0.937 123.838 122.820 0.134 0.000 1.908 65 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 65 A C 2.361 180.014 177.584 0.114 0.000 1.181 65 A CA 1.079 53.180 52.037 0.106 0.000 0.627 65 A CB -0.831 18.224 19.000 0.092 0.000 0.818 65 A HN 0.216 nan 8.150 nan 0.000 0.445 66 L N -0.947 120.382 121.223 0.178 0.000 2.156 66 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 66 L C 2.646 179.534 176.870 0.030 0.000 1.095 66 L CA 1.518 56.466 54.840 0.181 0.000 0.770 66 L CB -0.690 41.596 42.059 0.377 0.000 0.914 66 L HN 0.338 nan 8.230 nan 0.000 0.439 67 T N -1.426 113.218 114.554 0.151 0.000 2.857 67 T HA -0.138 4.212 4.350 -0.001 0.000 0.266 67 T C 1.905 176.647 174.700 0.070 0.000 1.048 67 T CA 1.685 63.843 62.100 0.096 0.000 1.139 67 T CB -0.216 68.834 68.868 0.304 0.000 0.874 67 T HN 0.312 nan 8.240 nan 0.000 0.455 68 T N 2.068 116.690 114.554 0.113 0.000 2.788 68 T HA -0.037 4.313 4.350 -0.001 0.000 0.268 68 T C 2.395 177.208 174.700 0.189 0.000 1.044 68 T CA 1.127 63.316 62.100 0.148 0.000 1.139 68 T CB -0.457 68.450 68.868 0.066 0.000 0.867 68 T HN 0.445 nan 8.240 nan 0.000 0.454 69 A N 0.951 123.835 122.820 0.106 0.000 1.898 69 A HA -0.007 4.313 4.320 -0.001 0.000 0.216 69 A C 2.582 180.245 177.584 0.133 0.000 1.181 69 A CA 1.154 53.270 52.037 0.132 0.000 0.620 69 A CB -0.933 18.144 19.000 0.129 0.000 0.819 69 A HN 0.351 nan 8.150 nan 0.000 0.442 70 V N -0.024 119.858 119.914 -0.055 0.000 2.343 70 V HA -0.247 3.873 4.120 -0.001 0.000 0.247 70 V C 2.955 178.972 176.094 -0.128 0.000 1.051 70 V CA 1.883 64.017 62.300 -0.277 0.000 1.036 70 V CB -1.156 30.306 31.823 -0.602 0.000 0.654 70 V HN 0.594 nan 8.190 nan 0.000 0.451 71 A N -0.994 121.799 122.820 -0.045 0.000 2.172 71 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 71 A C 0.974 178.353 177.584 -0.342 0.000 1.154 71 A CA 1.204 53.161 52.037 -0.133 0.000 0.701 71 A CB -0.509 18.435 19.000 -0.092 0.000 0.789 71 A HN 0.773 nan 8.150 nan 0.000 0.465 72 H N -1.570 117.485 119.070 -0.025 0.000 2.597 72 H HA 0.375 4.930 4.556 -0.001 0.000 0.225 72 H C 0.574 175.897 175.328 -0.009 0.000 1.422 72 H CA -0.474 55.566 56.048 -0.014 0.000 1.335 72 H CB 0.014 29.772 29.762 -0.006 0.000 1.783 72 H HN 0.173 nan 8.280 nan 0.000 0.513 73 L N -0.257 121.001 121.223 0.057 0.000 2.291 73 L HA -0.072 4.268 4.340 -0.001 0.000 0.214 73 L C 0.588 177.480 176.870 0.038 0.000 1.120 73 L CA 1.393 56.263 54.840 0.049 0.000 0.799 73 L CB 0.117 42.181 42.059 0.008 0.000 0.925 73 L HN 0.447 nan 8.230 nan 0.000 0.446 74 D N -1.416 119.003 120.400 0.030 0.000 2.328 74 D HA -0.017 4.623 4.640 -0.001 0.000 0.226 74 D C -0.067 176.251 176.300 0.030 0.000 1.066 74 D CA 0.337 54.349 54.000 0.021 0.000 0.861 74 D CB 0.192 40.998 40.800 0.010 0.000 0.912 74 D HN 0.051 nan 8.370 nan 0.000 0.521 75 D N -0.035 120.396 120.400 0.052 0.000 2.584 75 D HA 0.147 4.787 4.640 -0.001 0.000 0.238 75 D C 0.407 176.726 176.300 0.031 0.000 1.302 75 D CA -0.248 53.775 54.000 0.037 0.000 0.884 75 D CB 0.331 41.158 40.800 0.045 0.000 1.456 75 D HN -0.082 nan 8.370 nan 0.000 0.528 76 L N 2.267 123.494 121.223 0.006 0.000 2.127 76 L HA 0.187 4.527 4.340 -0.001 0.000 0.203 76 L C -0.727 176.114 176.870 -0.048 0.000 1.080 76 L CA 0.349 55.178 54.840 -0.019 0.000 0.768 76 L CB -0.984 41.055 42.059 -0.033 0.000 0.924 76 L HN 0.267 nan 8.230 nan 0.000 0.444 77 P HA -0.192 nan 4.420 nan 0.000 0.215 77 P C 1.551 178.820 177.300 -0.051 0.000 1.163 77 P CA 2.019 65.087 63.100 -0.053 0.000 0.894 77 P CB -0.171 31.505 31.700 -0.041 0.000 0.791 78 G N -0.647 108.128 108.800 -0.042 0.000 2.403 78 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.216 78 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.216 78 G C 1.633 176.490 174.900 -0.071 0.000 1.154 78 G CA 0.783 45.857 45.100 -0.044 0.000 0.784 78 G HN 0.330 nan 8.290 nan 0.000 0.538 79 A N 0.381 123.138 122.820 -0.105 0.000 1.972 79 A HA 0.180 4.500 4.320 -0.001 0.000 0.219 79 A C 2.054 179.567 177.584 -0.119 0.000 1.169 79 A CA 0.916 52.842 52.037 -0.184 0.000 0.635 79 A CB -0.211 18.638 19.000 -0.253 0.000 0.810 79 A HN 0.353 nan 8.150 nan 0.000 0.446 80 L N 0.301 121.475 121.223 -0.081 0.000 2.769 80 L HA 0.053 4.393 4.340 -0.001 0.000 0.240 80 L C 2.067 178.912 176.870 -0.042 0.000 1.163 80 L CA 0.578 55.383 54.840 -0.059 0.000 0.962 80 L CB -0.018 41.997 42.059 -0.074 0.000 1.258 80 L HN 0.463 nan 8.230 nan 0.000 0.513 81 S N 0.861 116.538 115.700 -0.039 0.000 2.374 81 S HA -0.249 4.221 4.470 -0.001 0.000 0.227 81 S C 2.184 176.785 174.600 0.002 0.000 1.037 81 S CA 1.187 59.373 58.200 -0.024 0.000 1.024 81 S CB -0.306 62.884 63.200 -0.016 0.000 0.861 81 S HN 0.425 nan 8.310 nan 0.000 0.456 82 A N 1.707 124.536 122.820 0.015 0.000 1.972 82 A HA 0.176 4.495 4.320 -0.001 0.000 0.219 82 A C 2.250 179.875 177.584 0.069 0.000 1.169 82 A CA 1.229 53.291 52.037 0.041 0.000 0.635 82 A CB -0.711 18.313 19.000 0.039 0.000 0.810 82 A HN 0.543 nan 8.150 nan 0.000 0.446 83 L N -0.504 120.766 121.223 0.077 0.000 2.270 83 L HA -0.065 4.275 4.340 -0.001 0.000 0.210 83 L C 2.658 179.612 176.870 0.140 0.000 1.104 83 L CA 0.968 55.909 54.840 0.168 0.000 0.804 83 L CB -0.335 41.806 42.059 0.137 0.000 0.937 83 L HN 0.297 nan 8.230 nan 0.000 0.450 84 S N -0.058 115.643 115.700 0.001 0.000 2.356 84 S HA -0.182 4.287 4.470 -0.001 0.000 0.223 84 S C 1.482 175.990 174.600 -0.154 0.000 1.032 84 S CA 1.392 59.529 58.200 -0.105 0.000 1.005 84 S CB -0.291 62.826 63.200 -0.138 0.000 0.867 84 S HN 0.391 nan 8.310 nan 0.000 0.449 85 D N 1.362 121.725 120.400 -0.061 0.000 2.097 85 D HA -0.045 4.595 4.640 -0.001 0.000 0.195 85 D C 1.897 178.207 176.300 0.017 0.000 0.989 85 D CA 0.545 54.549 54.000 0.006 0.000 0.827 85 D CB -0.406 40.488 40.800 0.157 0.000 0.966 85 D HN 0.147 nan 8.370 nan 0.000 0.456 86 L N 0.176 121.429 121.223 0.051 0.000 2.046 86 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 86 L C 1.727 178.562 176.870 -0.058 0.000 1.077 86 L CA 1.890 56.738 54.840 0.014 0.000 0.747 86 L CB -0.490 41.580 42.059 0.019 0.000 0.896 86 L HN 0.164 nan 8.230 nan 0.000 0.432 87 H N -1.045 118.024 119.070 -0.001 0.000 2.512 87 H HA 0.102 4.658 4.556 -0.000 0.000 0.279 87 H C 1.933 177.259 175.328 -0.004 0.000 0.999 87 H CA 1.081 57.161 56.048 0.053 0.000 1.283 87 H CB 0.274 30.141 29.762 0.176 0.000 1.421 87 H HN 0.441 nan 8.280 nan 0.000 0.554 88 A N -0.410 122.329 122.820 -0.136 0.000 1.909 88 A HA 0.009 4.329 4.320 -0.001 0.000 0.209 88 A C 1.351 178.795 177.584 -0.234 0.000 1.247 88 A CA 0.425 52.197 52.037 -0.442 0.000 0.660 88 A CB -0.387 18.009 19.000 -1.006 0.000 0.910 88 A HN 0.262 nan 8.150 nan 0.000 0.465 89 Y N 0.074 120.346 120.300 -0.047 0.000 2.286 89 Y HA 0.093 4.643 4.550 -0.000 0.000 0.293 89 Y C 2.336 178.240 175.900 0.008 0.000 1.124 89 Y CA 1.296 59.387 58.100 -0.015 0.000 1.178 89 Y CB -0.015 38.430 38.460 -0.026 0.000 1.010 89 Y HN 0.236 nan 8.280 nan 0.000 0.536 90 K N -0.276 120.202 120.400 0.130 0.000 2.225 90 K HA 0.132 4.451 4.320 -0.001 0.000 0.204 90 K C 1.695 178.316 176.600 0.035 0.000 1.047 90 K CA 0.407 56.734 56.287 0.065 0.000 0.970 90 K CB -0.099 32.416 32.500 0.024 0.000 0.939 90 K HN 0.217 nan 8.250 nan 0.000 0.472 91 L N 1.234 122.465 121.223 0.013 0.000 2.341 91 L HA 0.103 4.443 4.340 -0.001 0.000 0.214 91 L C 0.074 177.033 176.870 0.149 0.000 1.115 91 L CA 0.224 55.080 54.840 0.027 0.000 0.820 91 L CB -0.136 41.879 42.059 -0.073 0.000 0.944 91 L HN 0.198 nan 8.230 nan 0.000 0.452 92 R N -0.402 120.209 120.500 0.184 0.000 3.188 92 R HA -0.141 4.199 4.340 -0.001 0.000 0.247 92 R C -0.460 176.056 176.300 0.359 0.000 0.918 92 R CA -0.171 56.107 56.100 0.296 0.000 0.629 92 R CB -2.775 27.657 30.300 0.220 0.000 1.087 92 R HN 0.092 nan 8.270 nan 0.000 0.462 93 V N 1.351 121.477 119.914 0.355 0.000 2.637 93 V HA 0.004 4.124 4.120 -0.001 0.000 0.296 93 V C 1.267 177.544 176.094 0.304 0.000 1.046 93 V CA -0.061 62.368 62.300 0.216 0.000 1.066 93 V CB 1.220 33.020 31.823 -0.039 0.000 0.968 93 V HN 0.276 nan 8.190 nan 0.000 0.483 94 D N 5.979 126.492 120.400 0.188 0.000 2.425 94 D HA 0.093 4.733 4.640 -0.001 0.000 0.247 94 D C -1.610 174.814 176.300 0.208 0.000 1.147 94 D CA -1.456 52.622 54.000 0.130 0.000 0.879 94 D CB 1.933 42.801 40.800 0.113 0.000 1.179 94 D HN 0.264 nan 8.370 nan 0.000 0.456 95 P HA -0.128 nan 4.420 nan 0.000 0.222 95 P C 1.273 178.724 177.300 0.252 0.000 1.142 95 P CA 0.463 63.742 63.100 0.299 0.000 0.788 95 P CB 0.393 32.143 31.700 0.083 0.000 0.767 96 V N -1.128 118.852 119.914 0.110 0.000 3.129 96 V HA -0.074 4.046 4.120 -0.001 0.000 0.259 96 V C 1.491 177.568 176.094 -0.029 0.000 1.116 96 V CA 1.476 63.794 62.300 0.029 0.000 1.127 96 V CB -1.027 30.790 31.823 -0.010 0.000 0.742 96 V HN 0.126 nan 8.190 nan 0.000 0.474 97 N N -0.416 118.239 118.700 -0.075 0.000 2.422 97 N HA 0.053 4.793 4.740 -0.001 0.000 0.181 97 N C 1.337 176.655 175.510 -0.321 0.000 1.080 97 N CA 0.590 53.502 53.050 -0.229 0.000 0.893 97 N CB -0.096 38.196 38.487 -0.324 0.000 0.973 97 N HN 0.420 nan 8.380 nan 0.000 0.456 98 F N 1.235 121.141 119.950 -0.073 0.000 2.259 98 F HA 0.035 4.561 4.527 -0.001 0.000 0.298 98 F C 2.028 177.793 175.800 -0.058 0.000 1.088 98 F CA 0.824 58.781 58.000 -0.071 0.000 1.358 98 F CB -0.024 38.937 39.000 -0.064 0.000 1.040 98 F HN -0.049 nan 8.300 nan 0.000 0.505 99 K N 0.235 120.695 120.400 0.099 0.000 2.103 99 K HA -0.074 4.246 4.320 -0.001 0.000 0.204 99 K C 2.082 178.671 176.600 -0.019 0.000 1.052 99 K CA 1.027 57.339 56.287 0.042 0.000 0.945 99 K CB -0.411 32.091 32.500 0.003 0.000 0.722 99 K HN 0.316 nan 8.250 nan 0.000 0.443 100 L N 0.635 121.785 121.223 -0.121 0.000 2.005 100 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 100 L C 2.492 179.360 176.870 -0.002 0.000 1.072 100 L CA 0.646 55.354 54.840 -0.220 0.000 0.744 100 L CB -0.434 41.349 42.059 -0.461 0.000 0.895 100 L HN 0.151 nan 8.230 nan 0.000 0.433 101 L N -0.585 120.606 121.223 -0.054 0.000 2.083 101 L HA -0.163 4.177 4.340 -0.001 0.000 0.209 101 L C 2.544 179.352 176.870 -0.103 0.000 1.083 101 L CA 1.661 56.456 54.840 -0.075 0.000 0.752 101 L CB -0.453 41.519 42.059 -0.145 0.000 0.899 101 L HN 0.076 nan 8.230 nan 0.000 0.433 102 S N -1.198 114.463 115.700 -0.065 0.000 2.348 102 S HA -0.264 4.206 4.470 -0.001 0.000 0.221 102 S C 1.928 176.524 174.600 -0.008 0.000 1.033 102 S CA 1.302 59.443 58.200 -0.098 0.000 1.010 102 S CB -0.709 62.536 63.200 0.075 0.000 0.891 102 S HN 0.709 nan 8.310 nan 0.000 0.442 103 H N 0.212 119.293 119.070 0.018 0.000 2.321 103 H HA -0.184 4.372 4.556 0.000 0.000 0.295 103 H C 2.065 177.414 175.328 0.034 0.000 1.102 103 H CA 1.973 58.064 56.048 0.072 0.000 1.266 103 H CB -0.373 29.460 29.762 0.117 0.000 1.363 103 H HN 0.404 nan 8.280 nan 0.000 0.492 104 C N 0.596 119.842 119.300 -0.089 0.000 2.432 104 C HA -0.095 4.365 4.460 -0.001 0.000 0.280 104 C C 2.867 177.724 174.990 -0.223 0.000 1.353 104 C CA 0.163 59.066 59.018 -0.193 0.000 1.766 104 C CB -1.048 26.648 27.740 -0.072 0.000 1.924 104 C HN 0.495 nan 8.230 nan 0.000 0.509 105 L N 0.218 121.294 121.223 -0.245 0.000 2.093 105 L HA -0.017 4.323 4.340 -0.001 0.000 0.208 105 L C 2.285 179.050 176.870 -0.174 0.000 1.085 105 L CA 1.598 56.259 54.840 -0.298 0.000 0.755 105 L CB -0.974 40.670 42.059 -0.692 0.000 0.904 105 L HN 0.312 nan 8.230 nan 0.000 0.435 106 L N -2.024 119.136 121.223 -0.104 0.000 2.027 106 L HA -0.196 4.144 4.340 -0.001 0.000 0.206 106 L C 2.407 179.127 176.870 -0.250 0.000 1.074 106 L CA 0.737 55.597 54.840 0.034 0.000 0.745 106 L CB -0.431 41.733 42.059 0.175 0.000 0.898 106 L HN 0.043 nan 8.230 nan 0.000 0.433 107 V N -0.592 119.131 119.914 -0.318 0.000 2.287 107 V HA -0.333 3.787 4.120 -0.001 0.000 0.248 107 V C 2.543 178.415 176.094 -0.370 0.000 1.053 107 V CA 2.406 64.483 62.300 -0.372 0.000 1.027 107 V CB -0.906 30.687 31.823 -0.383 0.000 0.646 107 V HN 0.486 nan 8.190 nan 0.000 0.447 108 T N 0.300 114.673 114.554 -0.302 0.000 2.665 108 T HA -0.208 4.142 4.350 -0.001 0.000 0.268 108 T C 1.830 176.304 174.700 -0.376 0.000 1.035 108 T CA 1.734 63.657 62.100 -0.295 0.000 1.151 108 T CB -0.340 68.396 68.868 -0.220 0.000 0.862 108 T HN 0.182 nan 8.240 nan 0.000 0.438 109 L N 0.767 121.785 121.223 -0.343 0.000 2.156 109 L HA 0.155 4.494 4.340 -0.001 0.000 0.208 109 L C 2.703 179.320 176.870 -0.420 0.000 1.095 109 L CA 1.280 55.947 54.840 -0.288 0.000 0.770 109 L CB -1.193 40.825 42.059 -0.068 0.000 0.914 109 L HN 0.222 nan 8.230 nan 0.000 0.439 110 A N -1.401 120.934 122.820 -0.808 0.000 1.883 110 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 110 A C 2.478 179.795 177.584 -0.444 0.000 1.186 110 A CA 1.983 53.472 52.037 -0.913 0.000 0.624 110 A CB -1.374 17.033 19.000 -0.988 0.000 0.822 110 A HN 0.511 nan 8.150 nan 0.000 0.444 111 C N -1.560 117.472 119.300 -0.447 0.000 2.413 111 C HA -0.102 4.357 4.460 -0.001 0.000 0.277 111 C C 2.546 177.224 174.990 -0.520 0.000 1.265 111 C CA 1.162 59.903 59.018 -0.462 0.000 1.752 111 C CB -1.417 25.991 27.740 -0.554 0.000 1.998 111 C HN 0.649 nan 8.230 nan 0.000 0.489 112 H N -2.345 116.496 119.070 -0.381 0.000 2.604 112 H HA 0.117 4.672 4.556 -0.001 0.000 0.273 112 H C 0.019 175.027 175.328 -0.535 0.000 0.971 112 H CA 0.833 56.609 56.048 -0.454 0.000 1.249 112 H CB 0.066 29.462 29.762 -0.610 0.000 1.449 112 H HN 0.580 nan 8.280 nan 0.000 0.512 113 H N 1.000 120.037 119.070 -0.055 0.000 2.423 113 H HA 0.140 4.696 4.556 -0.001 0.000 0.237 113 H C -1.659 173.691 175.328 0.037 0.000 1.391 113 H CA -1.477 54.579 56.048 0.014 0.000 1.453 113 H CB 1.459 31.253 29.762 0.053 0.000 1.484 113 H HN 0.146 nan 8.280 nan 0.000 0.505 114 P HA -0.108 nan 4.420 nan 0.000 0.221 114 P C 1.116 178.502 177.300 0.143 0.000 1.150 114 P CA 1.028 64.182 63.100 0.091 0.000 0.800 114 P CB 0.624 32.339 31.700 0.024 0.000 0.787 115 T N 0.478 115.113 114.554 0.136 0.000 2.770 115 T HA -0.063 4.287 4.350 -0.001 0.000 0.258 115 T C 1.679 176.465 174.700 0.143 0.000 1.039 115 T CA 1.360 63.533 62.100 0.121 0.000 1.143 115 T CB -0.545 68.383 68.868 0.101 0.000 0.866 115 T HN 0.133 nan 8.240 nan 0.000 0.428 116 E N 0.979 121.285 120.200 0.177 0.000 2.153 116 E HA 0.011 4.361 4.350 -0.001 0.000 0.194 116 E C 0.809 177.531 176.600 0.204 0.000 0.988 116 E CA 0.370 56.865 56.400 0.159 0.000 0.811 116 E CB -0.365 29.417 29.700 0.137 0.000 0.746 116 E HN 0.375 nan 8.360 nan 0.000 0.466 117 F N 2.495 122.495 119.950 0.083 0.000 2.625 117 F HA 0.029 4.556 4.527 -0.000 0.000 0.373 117 F C 0.492 176.351 175.800 0.099 0.000 1.158 117 F CA -0.238 57.812 58.000 0.084 0.000 1.354 117 F CB -0.930 38.107 39.000 0.061 0.000 1.692 117 F HN -0.195 nan 8.300 nan 0.000 0.634 118 T N 0.123 114.662 114.554 -0.026 0.000 2.802 118 T HA 0.154 4.504 4.350 -0.001 0.000 0.305 118 T C -1.345 173.248 174.700 -0.178 0.000 1.053 118 T CA -1.425 60.635 62.100 -0.066 0.000 1.058 118 T CB 1.175 70.029 68.868 -0.023 0.000 0.988 118 T HN 0.073 nan 8.240 nan 0.000 0.539 119 P HA -0.155 nan 4.420 nan 0.000 0.216 119 P C 1.661 178.863 177.300 -0.163 0.000 1.157 119 P CA 2.049 65.047 63.100 -0.170 0.000 0.880 119 P CB -0.414 31.215 31.700 -0.119 0.000 0.791 120 A N -0.992 121.767 122.820 -0.101 0.000 1.930 120 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 120 A C 2.331 179.882 177.584 -0.056 0.000 1.175 120 A CA 1.681 53.674 52.037 -0.072 0.000 0.627 120 A CB -1.541 17.431 19.000 -0.047 0.000 0.815 120 A HN 0.075 nan 8.150 nan 0.000 0.443 121 V N -0.578 119.301 119.914 -0.058 0.000 2.667 121 V HA -0.216 3.903 4.120 -0.001 0.000 0.252 121 V C 2.322 178.407 176.094 -0.014 0.000 1.065 121 V CA 1.990 64.274 62.300 -0.026 0.000 1.083 121 V CB -0.991 30.830 31.823 -0.004 0.000 0.692 121 V HN 0.891 nan 8.190 nan 0.000 0.468 122 H N 0.154 119.041 119.070 -0.305 0.000 2.428 122 H HA -0.029 4.527 4.556 0.000 0.000 0.296 122 H C 2.173 177.445 175.328 -0.094 0.000 1.062 122 H CA 1.090 56.902 56.048 -0.394 0.000 1.350 122 H CB 0.221 29.511 29.762 -0.786 0.000 1.403 122 H HN 0.408 nan 8.280 nan 0.000 0.533 123 A N 0.032 122.873 122.820 0.036 0.000 1.930 123 A HA -0.064 4.256 4.320 -0.001 0.000 0.215 123 A C 2.498 180.119 177.584 0.061 0.000 1.176 123 A CA 1.157 53.209 52.037 0.025 0.000 0.632 123 A CB -0.491 18.471 19.000 -0.063 0.000 0.819 123 A HN 0.439 nan 8.150 nan 0.000 0.445 124 S N -0.087 115.633 115.700 0.033 0.000 2.368 124 S HA -0.103 4.367 4.470 -0.001 0.000 0.225 124 S C 1.786 176.397 174.600 0.019 0.000 1.030 124 S CA 1.349 59.558 58.200 0.015 0.000 0.999 124 S CB -0.341 62.851 63.200 -0.012 0.000 0.844 124 S HN 0.353 nan 8.310 nan 0.000 0.459 125 L N 1.937 123.182 121.223 0.035 0.000 2.046 125 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 125 L C 2.139 179.010 176.870 0.001 0.000 1.077 125 L CA 1.721 56.541 54.840 -0.033 0.000 0.747 125 L CB -1.168 40.983 42.059 0.154 0.000 0.896 125 L HN 0.248 nan 8.230 nan 0.000 0.432 126 D N -0.567 119.953 120.400 0.201 0.000 2.104 126 D HA -0.202 4.437 4.640 -0.001 0.000 0.194 126 D C 2.145 178.538 176.300 0.154 0.000 0.994 126 D CA 1.328 55.484 54.000 0.260 0.000 0.830 126 D CB 0.136 41.101 40.800 0.274 0.000 0.959 126 D HN 0.197 nan 8.370 nan 0.000 0.452 127 K N -0.794 119.664 120.400 0.097 0.000 2.074 127 K HA -0.178 4.142 4.320 -0.001 0.000 0.209 127 K C 2.101 178.733 176.600 0.054 0.000 1.048 127 K CA 1.347 57.673 56.287 0.065 0.000 0.926 127 K CB -0.422 32.106 32.500 0.046 0.000 0.713 127 K HN 0.239 nan 8.250 nan 0.000 0.444 128 F N 0.712 120.574 119.950 -0.147 0.000 2.146 128 F HA -0.096 4.430 4.527 -0.001 0.000 0.298 128 F C 1.633 177.347 175.800 -0.143 0.000 1.096 128 F CA 1.249 59.111 58.000 -0.231 0.000 1.275 128 F CB -0.277 38.469 39.000 -0.422 0.000 1.008 128 F HN -0.086 nan 8.300 nan 0.000 0.480 129 F N 0.324 120.190 119.950 -0.140 0.000 2.163 129 F HA -0.042 4.485 4.527 -0.001 0.000 0.297 129 F C 2.664 178.372 175.800 -0.154 0.000 1.094 129 F CA 0.597 58.462 58.000 -0.224 0.000 1.290 129 F CB -0.993 38.014 39.000 0.012 0.000 1.017 129 F HN 0.066 nan 8.300 nan 0.000 0.483 130 A N 0.455 123.342 122.820 0.112 0.000 1.940 130 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 130 A C 2.333 179.889 177.584 -0.046 0.000 1.176 130 A CA 1.869 53.931 52.037 0.041 0.000 0.631 130 A CB -1.149 17.883 19.000 0.054 0.000 0.814 130 A HN 0.352 nan 8.150 nan 0.000 0.446 131 A N -0.486 122.283 122.820 -0.085 0.000 1.841 131 A HA 0.019 4.338 4.320 -0.001 0.000 0.214 131 A C 2.208 179.689 177.584 -0.171 0.000 1.195 131 A CA 1.758 53.728 52.037 -0.112 0.000 0.611 131 A CB -1.176 17.771 19.000 -0.088 0.000 0.835 131 A HN 0.468 nan 8.150 nan 0.000 0.443 132 V N 0.717 120.471 119.914 -0.268 0.000 2.250 132 V HA -0.331 3.788 4.120 -0.001 0.000 0.250 132 V C 2.813 178.771 176.094 -0.228 0.000 1.060 132 V CA 2.679 64.818 62.300 -0.268 0.000 1.030 132 V CB -1.201 30.410 31.823 -0.352 0.000 0.643 132 V HN 0.607 nan 8.190 nan 0.000 0.445 133 S N -0.435 115.150 115.700 -0.192 0.000 2.368 133 S HA -0.206 4.264 4.470 -0.001 0.000 0.224 133 S C 2.020 176.370 174.600 -0.417 0.000 1.029 133 S CA 1.785 59.801 58.200 -0.306 0.000 0.988 133 S CB -0.658 62.496 63.200 -0.077 0.000 0.838 133 S HN 0.701 nan 8.310 nan 0.000 0.462 134 T N 2.516 116.929 114.554 -0.235 0.000 2.665 134 T HA -0.105 4.245 4.350 -0.001 0.000 0.268 134 T C 1.891 176.455 174.700 -0.227 0.000 1.035 134 T CA 1.508 63.493 62.100 -0.192 0.000 1.151 134 T CB -0.568 68.231 68.868 -0.115 0.000 0.862 134 T HN 0.228 nan 8.240 nan 0.000 0.438 135 V N 1.279 121.058 119.914 -0.225 0.000 2.667 135 V HA -0.024 4.096 4.120 -0.001 0.000 0.252 135 V C 2.344 178.273 176.094 -0.275 0.000 1.065 135 V CA 1.157 63.331 62.300 -0.209 0.000 1.083 135 V CB -0.632 31.092 31.823 -0.165 0.000 0.692 135 V HN 0.473 nan 8.190 nan 0.000 0.468 136 L N 0.460 121.438 121.223 -0.407 0.000 2.240 136 L HA -0.061 4.278 4.340 -0.001 0.000 0.211 136 L C 2.539 179.102 176.870 -0.512 0.000 1.106 136 L CA 1.769 56.330 54.840 -0.466 0.000 0.793 136 L CB -0.966 40.748 42.059 -0.574 0.000 0.927 136 L HN 0.533 nan 8.230 nan 0.000 0.446 137 T N -3.978 110.234 114.554 -0.570 0.000 3.100 137 T HA -0.055 4.294 4.350 -0.001 0.000 0.253 137 T C 1.894 176.438 174.700 -0.260 0.000 1.118 137 T CA 0.633 62.545 62.100 -0.314 0.000 1.058 137 T CB -0.194 68.582 68.868 -0.154 0.000 0.953 137 T HN 0.351 nan 8.240 nan 0.000 0.515 138 S N 1.464 117.003 115.700 -0.268 0.000 2.520 138 S HA -0.059 4.410 4.470 -0.001 0.000 0.249 138 S C 1.565 176.042 174.600 -0.205 0.000 0.983 138 S CA 0.368 58.456 58.200 -0.186 0.000 0.958 138 S CB -0.476 62.629 63.200 -0.160 0.000 0.750 138 S HN 0.310 nan 8.310 nan 0.000 0.527 139 K N 0.415 120.584 120.400 -0.385 0.000 2.410 139 K HA 0.207 4.527 4.320 -0.001 0.000 0.200 139 K C -0.393 175.961 176.600 -0.411 0.000 1.023 139 K CA 0.081 56.100 56.287 -0.447 0.000 1.149 139 K CB -0.132 31.896 32.500 -0.786 0.000 0.859 139 K HN 0.671 nan 8.250 nan 0.000 0.514 140 Y N 0.491 120.733 120.300 -0.097 0.000 2.708 140 Y HA 0.249 4.798 4.550 -0.001 0.000 0.287 140 Y C 0.735 176.623 175.900 -0.019 0.000 1.145 140 Y CA -0.578 57.499 58.100 -0.038 0.000 1.249 140 Y CB 0.583 39.023 38.460 -0.033 0.000 1.152 140 Y HN -0.050 nan 8.280 nan 0.000 0.532 141 R N 0.000 120.546 120.500 0.077 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.130 56.100 0.051 0.000 0.921 141 R CB 0.000 30.327 30.300 0.045 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535