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 2o6t_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMATAPRPLR EQYLHFQPIS TRWHDNDIYG HVNNVTYYAF FDTAVNTYLI DATA SEQUENCE ERGGLDIQGG EVIGLVVSSS CDYFAPVAFP QRIEMGLRVA RLGNSSVQYE DATA SEQUENCE LALFLEGQRE ACAAGRFVHV FVERRSSRPV AIPQELRDAL AALQSS 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.332 175.328 0.007 0.000 0.993 0 H CA 0.000 56.055 56.048 0.011 0.000 1.023 0 H CB 0.000 29.779 29.762 0.028 0.000 1.292 1 M N 0.029 119.643 119.600 0.023 0.000 2.217 1 M HA 0.729 5.208 4.480 -0.001 0.000 0.308 1 M C 0.598 176.902 176.300 0.007 0.000 2.108 1 M CA 0.039 55.339 55.300 0.000 0.000 1.701 1 M CB 0.062 32.649 32.600 -0.022 0.000 2.089 1 M HN 0.613 nan 8.290 nan 0.000 0.903 2 A N 1.042 123.841 122.820 -0.033 0.000 2.445 2 A HA 0.381 4.701 4.320 -0.001 0.000 0.242 2 A C 0.769 178.407 177.584 0.090 0.000 1.075 2 A CA 0.347 52.353 52.037 -0.052 0.000 0.777 2 A CB -0.225 18.598 19.000 -0.296 0.000 1.013 2 A HN 0.775 nan 8.150 nan 0.000 0.493 3 T N -0.718 113.889 114.554 0.088 0.000 3.054 3 T HA 0.494 4.843 4.350 -0.001 0.000 0.255 3 T C 0.788 175.576 174.700 0.146 0.000 1.035 3 T CA 0.480 62.649 62.100 0.115 0.000 0.941 3 T CB -0.395 68.511 68.868 0.063 0.000 1.026 3 T HN 1.290 nan 8.240 nan 0.000 0.533 4 A N 3.182 126.114 122.820 0.187 0.000 2.547 4 A HA 0.480 4.799 4.320 -0.001 0.000 0.233 4 A C -2.209 175.527 177.584 0.252 0.000 1.067 4 A CA -0.911 51.256 52.037 0.217 0.000 0.763 4 A CB -0.431 18.711 19.000 0.237 0.000 1.007 4 A HN 0.330 nan 8.150 nan 0.000 0.506 5 P HA 0.291 nan 4.420 nan 0.000 0.275 5 P C -0.678 176.536 177.300 -0.143 0.000 1.227 5 P CA -0.136 62.964 63.100 0.001 0.000 0.781 5 P CB 0.513 32.214 31.700 0.002 0.000 0.906 6 R N 3.813 124.103 120.500 -0.349 0.000 2.347 6 R HA 0.335 4.674 4.340 -0.001 0.000 0.304 6 R C -2.005 174.125 176.300 -0.282 0.000 1.072 6 R CA -1.418 54.268 56.100 -0.690 0.000 0.980 6 R CB -0.534 29.316 30.300 -0.750 0.000 0.986 6 R HN 0.407 nan 8.270 nan 0.000 0.448 7 P HA 0.070 nan 4.420 nan 0.000 0.272 7 P C -0.676 176.737 177.300 0.187 0.000 1.223 7 P CA -0.122 63.028 63.100 0.082 0.000 0.784 7 P CB 0.636 32.495 31.700 0.265 0.000 0.923 8 L N 1.907 123.288 121.223 0.264 0.000 2.331 8 L HA 0.431 4.770 4.340 -0.001 0.000 0.275 8 L C 1.969 179.103 176.870 0.439 0.000 1.022 8 L CA -0.827 54.182 54.840 0.283 0.000 0.812 8 L CB 1.257 43.394 42.059 0.130 0.000 1.257 8 L HN 0.389 nan 8.230 nan 0.000 0.435 9 R N 0.768 121.442 120.500 0.289 0.000 2.133 9 R HA -0.219 4.120 4.340 -0.001 0.000 0.247 9 R C 1.302 177.739 176.300 0.229 0.000 1.151 9 R CA 1.951 58.040 56.100 -0.018 0.000 0.971 9 R CB 0.156 30.225 30.300 -0.385 0.000 0.866 9 R HN 0.659 nan 8.270 nan 0.000 0.447 10 E N -0.266 120.020 120.200 0.144 0.000 2.347 10 E HA -0.137 4.212 4.350 -0.001 0.000 0.196 10 E C 1.565 178.222 176.600 0.094 0.000 1.008 10 E CA 0.736 57.202 56.400 0.109 0.000 0.852 10 E CB 0.154 29.879 29.700 0.042 0.000 0.783 10 E HN 0.390 nan 8.360 nan 0.000 0.505 11 Q N -0.675 119.171 119.800 0.076 0.000 2.482 11 Q HA 0.012 4.352 4.340 -0.001 0.000 0.209 11 Q C -0.506 175.270 176.000 -0.373 0.000 0.961 11 Q CA 0.440 56.149 55.803 -0.157 0.000 0.945 11 Q CB 0.231 28.817 28.738 -0.254 0.000 1.012 11 Q HN 0.290 nan 8.270 nan 0.000 0.515 12 Y N -1.157 119.176 120.300 0.056 0.000 2.457 12 Y HA 0.147 4.696 4.550 -0.001 0.000 0.333 12 Y C 0.736 176.565 175.900 -0.118 0.000 1.119 12 Y CA -0.895 57.151 58.100 -0.089 0.000 1.143 12 Y CB 0.973 39.297 38.460 -0.227 0.000 1.230 12 Y HN -0.144 nan 8.280 nan 0.000 0.469 13 L N 0.329 121.513 121.223 -0.065 0.000 2.286 13 L HA 0.080 4.420 4.340 -0.001 0.000 0.203 13 L C -0.002 176.855 176.870 -0.022 0.000 1.068 13 L CA 1.231 56.061 54.840 -0.016 0.000 0.811 13 L CB -0.516 41.525 42.059 -0.031 0.000 0.989 13 L HN 0.734 nan 8.230 nan 0.000 0.467 14 H N -1.471 117.383 119.070 -0.360 0.000 2.679 14 H HA 0.512 5.067 4.556 -0.001 0.000 0.360 14 H C -1.434 173.586 175.328 -0.514 0.000 1.105 14 H CA -0.552 55.342 56.048 -0.257 0.000 1.196 14 H CB 1.507 31.145 29.762 -0.207 0.000 1.636 14 H HN -0.194 nan 8.280 nan 0.000 0.531 15 F N 2.151 121.796 119.950 -0.509 0.000 2.546 15 F HA 0.420 4.946 4.527 -0.001 0.000 0.320 15 F C -0.475 175.167 175.800 -0.263 0.000 1.076 15 F CA -0.615 57.229 58.000 -0.260 0.000 0.928 15 F CB 2.412 41.295 39.000 -0.194 0.000 1.189 15 F HN 0.495 nan 8.300 nan 0.000 0.465 16 Q N 3.954 123.819 119.800 0.108 0.000 2.296 16 Q HA 0.354 4.693 4.340 -0.001 0.000 0.254 16 Q C -2.941 173.105 176.000 0.076 0.000 0.936 16 Q CA -2.160 53.699 55.803 0.092 0.000 0.834 16 Q CB 2.666 31.493 28.738 0.149 0.000 1.340 16 Q HN 0.171 nan 8.270 nan 0.000 0.428 17 P HA 0.219 nan 4.420 nan 0.000 0.271 17 P C -0.732 176.563 177.300 -0.009 0.000 1.216 17 P CA 0.251 63.357 63.100 0.010 0.000 0.776 17 P CB 0.790 32.495 31.700 0.009 0.000 0.881 18 I N 1.516 122.039 120.570 -0.079 0.000 2.533 18 I HA 0.180 4.350 4.170 -0.001 0.000 0.290 18 I C 0.386 176.449 176.117 -0.091 0.000 1.056 18 I CA -0.853 60.389 61.300 -0.096 0.000 1.057 18 I CB 2.155 40.014 38.000 -0.236 0.000 1.240 18 I HN 0.292 nan 8.210 nan 0.000 0.423 19 S N 3.124 118.825 115.700 0.002 0.000 2.545 19 S HA 0.403 4.872 4.470 -0.001 0.000 0.275 19 S C 0.208 174.868 174.600 0.099 0.000 1.299 19 S CA -0.692 57.532 58.200 0.041 0.000 1.048 19 S CB 0.971 64.214 63.200 0.072 0.000 0.938 19 S HN 0.687 nan 8.310 nan 0.000 0.496 20 T N 1.337 115.970 114.554 0.132 0.000 2.882 20 T HA 0.537 4.886 4.350 -0.001 0.000 0.287 20 T C -0.084 174.878 174.700 0.436 0.000 1.014 20 T CA -0.896 61.363 62.100 0.264 0.000 1.049 20 T CB 0.370 69.387 68.868 0.249 0.000 1.001 20 T HN 0.757 nan 8.240 nan 0.000 0.525 21 R N -0.090 120.643 120.500 0.389 0.000 2.750 21 R HA 0.237 4.577 4.340 -0.001 0.000 0.281 21 R C 0.882 177.030 176.300 -0.253 0.000 0.972 21 R CA -1.038 55.177 56.100 0.192 0.000 0.912 21 R CB 1.487 31.866 30.300 0.130 0.000 1.187 21 R HN 0.900 nan 8.270 nan 0.000 0.464 22 W N 3.093 123.881 121.300 -0.853 0.000 2.290 22 W HA -0.304 4.355 4.660 -0.001 0.000 0.323 22 W C 0.910 177.149 176.519 -0.466 0.000 1.260 22 W CA 1.984 58.614 57.345 -1.191 0.000 1.266 22 W CB 0.016 29.087 29.460 -0.648 0.000 1.149 22 W HN 0.703 nan 8.180 nan 0.000 0.482 23 H N 0.221 119.111 119.070 -0.301 0.000 2.536 23 H HA -0.031 4.524 4.556 -0.001 0.000 0.276 23 H C 1.207 176.399 175.328 -0.227 0.000 1.019 23 H CA 0.169 56.059 56.048 -0.264 0.000 1.159 23 H CB -0.052 29.697 29.762 -0.022 0.000 1.373 23 H HN 0.021 nan 8.280 nan 0.000 0.584 24 D N 0.185 120.504 120.400 -0.136 0.000 2.178 24 D HA -0.106 4.534 4.640 -0.001 0.000 0.202 24 D C 0.240 176.460 176.300 -0.133 0.000 0.974 24 D CA 0.698 54.627 54.000 -0.117 0.000 0.841 24 D CB -0.044 40.767 40.800 0.018 0.000 0.953 24 D HN 0.321 nan 8.370 nan 0.000 0.478 25 N N 2.065 120.658 118.700 -0.179 0.000 2.520 25 N HA 0.069 4.808 4.740 -0.001 0.000 0.273 25 N C 0.020 175.436 175.510 -0.158 0.000 1.155 25 N CA -0.060 52.891 53.050 -0.164 0.000 0.967 25 N CB 1.177 39.503 38.487 -0.268 0.000 1.092 25 N HN 0.171 nan 8.380 nan 0.000 0.457 26 D N 0.141 120.471 120.400 -0.116 0.000 2.539 26 D HA 0.137 4.776 4.640 -0.001 0.000 0.280 26 D C 1.340 177.555 176.300 -0.142 0.000 1.208 26 D CA -0.613 53.311 54.000 -0.126 0.000 1.088 26 D CB 0.438 41.144 40.800 -0.156 0.000 1.149 26 D HN 0.367 nan 8.370 nan 0.000 0.596 27 I N -1.015 119.433 120.570 -0.204 0.000 2.423 27 I HA -0.268 3.902 4.170 -0.001 0.000 0.254 27 I C 0.862 176.918 176.117 -0.103 0.000 1.151 27 I CA 1.096 62.279 61.300 -0.194 0.000 1.421 27 I CB -0.034 37.807 38.000 -0.266 0.000 1.079 27 I HN 0.263 nan 8.210 nan 0.000 0.431 28 Y N 0.642 120.911 120.300 -0.051 0.000 2.511 28 Y HA 0.233 4.782 4.550 -0.001 0.000 0.279 28 Y C 1.897 177.722 175.900 -0.125 0.000 1.157 28 Y CA 0.206 58.277 58.100 -0.049 0.000 1.300 28 Y CB -0.353 38.105 38.460 -0.004 0.000 1.052 28 Y HN 0.327 nan 8.280 nan 0.000 0.529 29 G N -1.214 107.556 108.800 -0.050 0.000 2.176 29 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.232 29 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.232 29 G C 0.134 174.812 174.900 -0.369 0.000 0.986 29 G CA -0.014 44.944 45.100 -0.236 0.000 0.643 29 G HN 0.412 nan 8.290 nan 0.000 0.522 30 H N -0.784 118.308 119.070 0.038 0.000 2.754 30 H HA 0.580 5.135 4.556 -0.001 0.000 0.352 30 H C 0.356 175.703 175.328 0.031 0.000 1.213 30 H CA -0.484 55.592 56.048 0.047 0.000 1.244 30 H CB 1.431 31.237 29.762 0.072 0.000 1.843 30 H HN 0.068 nan 8.280 nan 0.000 0.587 31 V N 2.268 122.302 119.914 0.200 0.000 2.599 31 V HA -0.113 4.007 4.120 -0.001 0.000 0.300 31 V C 1.160 177.319 176.094 0.108 0.000 1.034 31 V CA 0.023 62.379 62.300 0.093 0.000 1.115 31 V CB -0.137 31.711 31.823 0.042 0.000 0.934 31 V HN 0.642 nan 8.190 nan 0.000 0.485 32 N N 4.795 123.493 118.700 -0.002 0.000 2.441 32 N HA -0.039 4.700 4.740 -0.001 0.000 0.251 32 N C 1.377 176.913 175.510 0.043 0.000 1.242 32 N CA 0.080 53.115 53.050 -0.025 0.000 0.898 32 N CB 0.531 38.952 38.487 -0.110 0.000 1.100 32 N HN 0.855 nan 8.380 nan 0.000 0.443 33 N N 2.973 121.634 118.700 -0.065 0.000 2.166 33 N HA -0.150 4.590 4.740 -0.001 0.000 0.186 33 N C 1.504 177.084 175.510 0.116 0.000 1.019 33 N CA 1.266 54.222 53.050 -0.157 0.000 0.856 33 N CB -0.522 37.615 38.487 -0.583 0.000 0.993 33 N HN 0.277 nan 8.380 nan 0.000 0.426 34 V N 1.549 121.493 119.914 0.050 0.000 2.343 34 V HA -0.192 3.927 4.120 -0.001 0.000 0.247 34 V C 2.499 178.587 176.094 -0.010 0.000 1.051 34 V CA 2.137 64.493 62.300 0.093 0.000 1.036 34 V CB -1.237 30.573 31.823 -0.021 0.000 0.654 34 V HN 0.379 nan 8.190 nan 0.000 0.451 35 T N -0.742 113.705 114.554 -0.177 0.000 2.778 35 T HA -0.248 4.101 4.350 -0.001 0.000 0.269 35 T C 1.697 175.900 174.700 -0.828 0.000 1.050 35 T CA 1.886 63.685 62.100 -0.502 0.000 1.137 35 T CB -0.442 68.084 68.868 -0.570 0.000 0.860 35 T HN 0.508 nan 8.240 nan 0.000 0.468 36 Y N 0.010 119.956 120.300 -0.589 0.000 2.193 36 Y HA -0.179 4.370 4.550 -0.001 0.000 0.285 36 Y C 2.112 177.430 175.900 -0.970 0.000 1.166 36 Y CA 1.137 58.848 58.100 -0.649 0.000 1.181 36 Y CB -0.733 37.427 38.460 -0.499 0.000 0.976 36 Y HN 0.352 nan 8.280 nan 0.000 0.520 37 Y N -1.371 118.596 120.300 -0.556 0.000 2.242 37 Y HA -0.178 4.371 4.550 -0.001 0.000 0.291 37 Y C 2.510 178.214 175.900 -0.326 0.000 1.137 37 Y CA 0.625 58.406 58.100 -0.532 0.000 1.181 37 Y CB -0.578 37.716 38.460 -0.276 0.000 0.989 37 Y HN 0.086 nan 8.280 nan 0.000 0.527 38 A N 0.153 122.862 122.820 -0.185 0.000 1.940 38 A HA -0.187 4.133 4.320 -0.001 0.000 0.219 38 A C 1.824 179.400 177.584 -0.014 0.000 1.176 38 A CA 1.613 53.558 52.037 -0.152 0.000 0.631 38 A CB -1.093 17.762 19.000 -0.241 0.000 0.814 38 A HN 0.412 nan 8.150 nan 0.000 0.446 39 F N -0.736 119.177 119.950 -0.061 0.000 2.134 39 F HA -0.085 4.441 4.527 -0.001 0.000 0.299 39 F C 2.093 178.028 175.800 0.226 0.000 1.097 39 F CA 0.330 58.348 58.000 0.031 0.000 1.264 39 F CB -1.309 37.676 39.000 -0.025 0.000 1.001 39 F HN 0.211 nan 8.300 nan 0.000 0.479 40 F N 0.528 120.616 119.950 0.231 0.000 2.095 40 F HA -0.199 4.328 4.527 -0.001 0.000 0.298 40 F C 2.451 178.353 175.800 0.170 0.000 1.104 40 F CA 1.130 59.257 58.000 0.211 0.000 1.232 40 F CB -1.506 37.641 39.000 0.246 0.000 0.987 40 F HN -0.002 nan 8.300 nan 0.000 0.475 41 D N -0.337 120.190 120.400 0.212 0.000 2.117 41 D HA -0.127 4.512 4.640 -0.001 0.000 0.197 41 D C 2.226 178.616 176.300 0.149 0.000 0.987 41 D CA 1.644 55.674 54.000 0.051 0.000 0.829 41 D CB -0.246 40.531 40.800 -0.037 0.000 0.961 41 D HN 0.169 nan 8.370 nan 0.000 0.460 42 T N -0.012 114.648 114.554 0.177 0.000 2.737 42 T HA -0.060 4.289 4.350 -0.001 0.000 0.265 42 T C 1.921 176.731 174.700 0.185 0.000 1.038 42 T CA 1.501 63.705 62.100 0.173 0.000 1.144 42 T CB -0.369 68.617 68.868 0.198 0.000 0.866 42 T HN 0.185 nan 8.240 nan 0.000 0.434 43 A N 1.162 124.110 122.820 0.212 0.000 1.865 43 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 43 A C 2.592 180.268 177.584 0.154 0.000 1.191 43 A CA 1.718 53.867 52.037 0.187 0.000 0.623 43 A CB -1.231 17.875 19.000 0.178 0.000 0.826 43 A HN 0.321 nan 8.150 nan 0.000 0.444 44 V N 1.186 121.159 119.914 0.098 0.000 2.255 44 V HA -0.311 3.808 4.120 -0.001 0.000 0.247 44 V C 2.323 178.503 176.094 0.143 0.000 1.051 44 V CA 2.273 64.555 62.300 -0.030 0.000 1.018 44 V CB -0.981 30.658 31.823 -0.307 0.000 0.641 44 V HN 0.589 nan 8.190 nan 0.000 0.445 45 N N -0.278 118.531 118.700 0.182 0.000 2.223 45 N HA -0.134 4.605 4.740 -0.001 0.000 0.185 45 N C 1.855 177.459 175.510 0.156 0.000 1.016 45 N CA 1.853 55.019 53.050 0.192 0.000 0.863 45 N CB -0.291 38.302 38.487 0.176 0.000 0.983 45 N HN 0.494 nan 8.380 nan 0.000 0.429 46 T N 0.523 115.171 114.554 0.157 0.000 2.737 46 T HA -0.147 4.202 4.350 -0.001 0.000 0.265 46 T C 1.719 176.491 174.700 0.121 0.000 1.038 46 T CA 0.822 63.004 62.100 0.136 0.000 1.144 46 T CB -0.449 68.513 68.868 0.157 0.000 0.866 46 T HN 0.262 nan 8.240 nan 0.000 0.434 47 Y N 1.913 122.234 120.300 0.034 0.000 2.081 47 Y HA -0.149 4.400 4.550 -0.001 0.000 0.280 47 Y C 2.077 177.979 175.900 0.004 0.000 1.163 47 Y CA 1.276 59.352 58.100 -0.041 0.000 1.135 47 Y CB -0.592 37.789 38.460 -0.131 0.000 0.970 47 Y HN 0.113 nan 8.280 nan 0.000 0.498 48 L N -0.451 120.828 121.223 0.092 0.000 2.127 48 L HA -0.264 4.075 4.340 -0.001 0.000 0.211 48 L C 2.258 179.113 176.870 -0.026 0.000 1.089 48 L CA 1.533 56.409 54.840 0.061 0.000 0.757 48 L CB -0.539 41.658 42.059 0.231 0.000 0.899 48 L HN 0.353 nan 8.230 nan 0.000 0.434 49 I N -0.784 119.780 120.570 -0.011 0.000 2.400 49 I HA -0.167 4.002 4.170 -0.001 0.000 0.248 49 I C 2.257 178.338 176.117 -0.059 0.000 1.109 49 I CA 0.934 62.227 61.300 -0.010 0.000 1.425 49 I CB -0.115 37.901 38.000 0.027 0.000 1.094 49 I HN 0.203 nan 8.210 nan 0.000 0.425 50 E N 0.526 120.671 120.200 -0.092 0.000 2.216 50 E HA -0.031 4.319 4.350 -0.001 0.000 0.192 50 E C 1.889 178.382 176.600 -0.178 0.000 0.988 50 E CA 0.560 56.902 56.400 -0.097 0.000 0.834 50 E CB 0.189 29.861 29.700 -0.047 0.000 0.772 50 E HN 0.356 nan 8.360 nan 0.000 0.479 51 R N -0.392 119.891 120.500 -0.362 0.000 2.316 51 R HA 0.138 4.477 4.340 -0.001 0.000 0.201 51 R C 1.826 177.947 176.300 -0.299 0.000 0.888 51 R CA 0.689 56.541 56.100 -0.415 0.000 1.041 51 R CB 0.774 30.605 30.300 -0.781 0.000 1.115 51 R HN 0.148 nan 8.270 nan 0.000 0.559 52 G N -0.416 108.233 108.800 -0.252 0.000 2.921 52 G HA2 0.188 4.148 3.960 -0.001 0.000 0.213 52 G HA3 0.188 4.148 3.960 -0.001 0.000 0.213 52 G C 0.861 175.718 174.900 -0.071 0.000 1.143 52 G CA 0.454 45.479 45.100 -0.124 0.000 0.764 52 G HN 0.357 nan 8.290 nan 0.000 0.542 53 G N -0.224 108.537 108.800 -0.065 0.000 2.153 53 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.252 53 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.252 53 G C 0.363 175.258 174.900 -0.008 0.000 0.994 53 G CA 0.246 45.326 45.100 -0.033 0.000 0.698 53 G HN 0.806 nan 8.290 nan 0.000 0.521 54 L N 1.100 122.328 121.223 0.009 0.000 2.540 54 L HA 0.488 4.828 4.340 -0.001 0.000 0.276 54 L C 0.146 177.038 176.870 0.038 0.000 1.212 54 L CA 0.242 55.110 54.840 0.047 0.000 0.893 54 L CB 0.880 42.996 42.059 0.094 0.000 1.138 54 L HN 0.217 nan 8.230 nan 0.000 0.491 55 D N 4.731 125.155 120.400 0.041 0.000 2.462 55 D HA 0.147 4.786 4.640 -0.001 0.000 0.249 55 D C 1.048 177.371 176.300 0.038 0.000 1.117 55 D CA -0.327 53.692 54.000 0.032 0.000 0.900 55 D CB 0.377 41.191 40.800 0.023 0.000 1.039 55 D HN 0.561 nan 8.370 nan 0.000 0.516 56 I N 0.013 120.607 120.570 0.040 0.000 2.761 56 I HA -0.082 4.087 4.170 -0.001 0.000 0.261 56 I C 1.092 177.228 176.117 0.031 0.000 1.198 56 I CA 0.392 61.716 61.300 0.040 0.000 1.482 56 I CB 0.103 38.130 38.000 0.044 0.000 1.100 56 I HN 0.163 nan 8.210 nan 0.000 0.445 57 Q N 1.965 121.781 119.800 0.027 0.000 2.212 57 Q HA 0.129 4.468 4.340 -0.001 0.000 0.199 57 Q C 1.725 177.737 176.000 0.019 0.000 0.950 57 Q CA 1.501 57.317 55.803 0.022 0.000 0.863 57 Q CB 0.382 29.132 28.738 0.020 0.000 0.944 57 Q HN 0.733 nan 8.270 nan 0.000 0.465 58 G N -0.171 108.641 108.800 0.020 0.000 4.517 58 G HA2 0.254 4.214 3.960 -0.001 0.000 0.258 58 G HA3 0.254 4.214 3.960 -0.001 0.000 0.258 58 G C 0.279 175.191 174.900 0.020 0.000 1.038 58 G CA 0.089 45.200 45.100 0.018 0.000 0.810 58 G HN 0.291 nan 8.290 nan 0.000 0.383 59 G N -0.114 108.701 108.800 0.025 0.000 2.527 59 G HA2 0.424 4.383 3.960 -0.001 0.000 0.248 59 G HA3 0.424 4.383 3.960 -0.001 0.000 0.248 59 G C 0.353 175.272 174.900 0.032 0.000 1.231 59 G CA -0.166 44.951 45.100 0.029 0.000 0.838 59 G HN 0.201 nan 8.290 nan 0.000 0.570 60 E N -0.578 119.640 120.200 0.031 0.000 2.340 60 E HA 0.078 4.427 4.350 -0.001 0.000 0.194 60 E C 0.336 176.964 176.600 0.046 0.000 0.996 60 E CA 0.057 56.476 56.400 0.032 0.000 0.869 60 E CB 0.588 30.303 29.700 0.023 0.000 0.835 60 E HN 0.205 nan 8.360 nan 0.000 0.493 61 V N 2.912 122.863 119.914 0.062 0.000 2.398 61 V HA 0.337 4.456 4.120 -0.001 0.000 0.286 61 V C -0.009 176.177 176.094 0.153 0.000 1.026 61 V CA -0.613 61.750 62.300 0.104 0.000 0.868 61 V CB 1.129 33.011 31.823 0.099 0.000 0.982 61 V HN 0.120 nan 8.190 nan 0.000 0.443 62 I N 1.535 122.190 120.570 0.141 0.000 2.957 62 I HA 0.982 5.152 4.170 -0.001 0.000 0.310 62 I C 0.340 176.399 176.117 -0.097 0.000 1.063 62 I CA -0.859 60.489 61.300 0.080 0.000 1.033 62 I CB 2.324 40.325 38.000 0.002 0.000 1.230 62 I HN 0.603 nan 8.210 nan 0.000 0.447 63 G N 4.646 113.177 108.800 -0.448 0.000 2.335 63 G HA2 0.609 4.569 3.960 -0.001 0.000 0.314 63 G HA3 0.609 4.569 3.960 -0.001 0.000 0.314 63 G C -0.833 173.666 174.900 -0.669 0.000 1.129 63 G CA -0.613 43.727 45.100 -1.267 0.000 0.912 63 G HN 0.541 nan 8.290 nan 0.000 0.443 64 L N 2.481 123.481 121.223 -0.372 0.000 2.317 64 L HA 0.375 4.715 4.340 -0.001 0.000 0.281 64 L C -0.044 176.925 176.870 0.164 0.000 1.024 64 L CA -1.164 53.647 54.840 -0.049 0.000 0.810 64 L CB 2.242 44.277 42.059 -0.039 0.000 1.240 64 L HN 0.135 nan 8.230 nan 0.000 0.427 65 V N 3.882 123.915 119.914 0.198 0.000 2.427 65 V HA 0.026 4.146 4.120 -0.001 0.000 0.268 65 V C 0.923 177.089 176.094 0.121 0.000 1.046 65 V CA -0.112 62.317 62.300 0.215 0.000 0.970 65 V CB 1.348 33.211 31.823 0.066 0.000 1.001 65 V HN 0.709 nan 8.190 nan 0.000 0.476 66 V N 2.014 122.012 119.914 0.140 0.000 3.621 66 V HA 0.401 4.521 4.120 -0.001 0.000 0.263 66 V C 0.608 176.748 176.094 0.075 0.000 1.272 66 V CA 0.793 63.143 62.300 0.083 0.000 1.080 66 V CB 0.199 32.066 31.823 0.073 0.000 0.816 66 V HN 0.843 nan 8.190 nan 0.000 0.451 67 S N 0.071 115.840 115.700 0.115 0.000 2.587 67 S HA 0.806 5.276 4.470 -0.001 0.000 0.269 67 S C -0.678 174.028 174.600 0.177 0.000 1.154 67 S CA 0.170 58.431 58.200 0.103 0.000 0.824 67 S CB 1.822 65.073 63.200 0.083 0.000 1.118 67 S HN 1.698 nan 8.310 nan 0.000 0.462 68 S N -0.111 115.684 115.700 0.160 0.000 2.587 68 S HA 0.924 5.393 4.470 -0.001 0.000 0.269 68 S C -0.842 173.931 174.600 0.289 0.000 1.154 68 S CA -0.161 58.214 58.200 0.291 0.000 0.824 68 S CB 0.998 64.363 63.200 0.276 0.000 1.118 68 S HN 2.344 nan 8.310 nan 0.000 0.462 69 S N -0.679 115.276 115.700 0.424 0.000 2.611 69 S HA 0.848 5.318 4.470 -0.001 0.000 0.268 69 S C -1.147 173.653 174.600 0.334 0.000 1.156 69 S CA -0.712 57.711 58.200 0.372 0.000 0.817 69 S CB 1.122 64.434 63.200 0.187 0.000 1.122 69 S HN 2.026 nan 8.310 nan 0.000 0.466 70 C N 1.146 120.519 119.300 0.122 0.000 3.090 70 C HA 0.760 5.219 4.460 -0.001 0.000 0.347 70 C C -2.130 172.587 174.990 -0.454 0.000 1.147 70 C CA -0.290 58.590 59.018 -0.230 0.000 1.305 70 C CB 0.942 28.270 27.740 -0.687 0.000 1.692 70 C HN 0.986 nan 8.230 nan 0.000 0.506 71 D N 2.420 122.455 120.400 -0.607 0.000 2.362 71 D HA 0.502 5.142 4.640 -0.001 0.000 0.247 71 D C -1.363 174.223 176.300 -1.190 0.000 1.050 71 D CA 0.119 53.688 54.000 -0.719 0.000 0.839 71 D CB 1.281 41.727 40.800 -0.590 0.000 1.283 71 D HN 0.540 nan 8.370 nan 0.000 0.477 72 Y N 1.208 121.060 120.300 -0.746 0.000 2.328 72 Y HA 0.297 4.846 4.550 -0.001 0.000 0.337 72 Y C 0.596 176.088 175.900 -0.680 0.000 0.966 72 Y CA -0.770 56.908 58.100 -0.703 0.000 1.136 72 Y CB 0.864 39.024 38.460 -0.500 0.000 1.170 72 Y HN 0.318 nan 8.280 nan 0.000 0.470 73 F N 0.748 120.691 119.950 -0.013 0.000 2.500 73 F HA 0.571 5.098 4.527 -0.001 0.000 0.285 73 F C 0.915 176.708 175.800 -0.012 0.000 1.088 73 F CA 0.093 58.083 58.000 -0.015 0.000 1.432 73 F CB 0.475 39.455 39.000 -0.034 0.000 1.131 73 F HN 0.464 nan 8.300 nan 0.000 0.582 74 A N 0.608 123.524 122.820 0.161 0.000 2.540 74 A HA 0.578 4.897 4.320 -0.001 0.000 0.297 74 A C -2.822 174.792 177.584 0.049 0.000 1.056 74 A CA -1.273 50.808 52.037 0.073 0.000 0.700 74 A CB 0.622 19.670 19.000 0.079 0.000 1.280 74 A HN -0.142 nan 8.150 nan 0.000 0.398 75 P HA 0.517 nan 4.420 nan 0.000 0.274 75 P C -0.191 177.114 177.300 0.008 0.000 1.237 75 P CA -0.086 62.961 63.100 -0.087 0.000 0.793 75 P CB 1.304 32.675 31.700 -0.547 0.000 0.977 76 V N -2.788 117.215 119.914 0.148 0.000 3.141 76 V HA 0.985 5.105 4.120 -0.001 0.000 0.312 76 V C -0.875 175.357 176.094 0.230 0.000 1.157 76 V CA -1.393 61.002 62.300 0.158 0.000 1.041 76 V CB 1.395 33.300 31.823 0.138 0.000 1.071 76 V HN 0.812 nan 8.190 nan 0.000 0.441 77 A N 1.186 124.123 122.820 0.195 0.000 2.486 77 A HA 0.767 5.087 4.320 -0.001 0.000 0.300 77 A C -0.974 176.687 177.584 0.128 0.000 1.048 77 A CA -0.598 51.549 52.037 0.184 0.000 0.696 77 A CB 1.349 20.459 19.000 0.185 0.000 1.278 77 A HN 1.606 nan 8.150 nan 0.000 0.405 78 F N 4.544 124.492 119.950 -0.003 0.000 2.629 78 F HA 0.377 4.903 4.527 -0.001 0.000 0.369 78 F C -1.371 174.430 175.800 0.002 0.000 1.125 78 F CA -0.661 57.337 58.000 -0.004 0.000 1.330 78 F CB 0.959 39.931 39.000 -0.047 0.000 1.071 78 F HN 0.354 nan 8.300 nan 0.000 0.595 79 P HA 0.064 nan 4.420 nan 0.000 0.248 79 P C -0.895 176.202 177.300 -0.337 0.000 1.708 79 P CA 0.011 62.511 63.100 -1.002 0.000 1.062 79 P CB 0.149 31.136 31.700 -1.188 0.000 1.562 80 Q N 0.837 120.542 119.800 -0.159 0.000 2.432 80 Q HA 0.124 4.463 4.340 -0.001 0.000 0.264 80 Q C 0.172 176.139 176.000 -0.055 0.000 1.035 80 Q CA 0.369 56.130 55.803 -0.070 0.000 0.908 80 Q CB 0.715 29.447 28.738 -0.010 0.000 1.280 80 Q HN 0.161 nan 8.270 nan 0.000 0.455 81 R N 2.144 122.618 120.500 -0.043 0.000 2.265 81 R HA 0.438 4.777 4.340 -0.001 0.000 0.319 81 R C -0.113 176.168 176.300 -0.033 0.000 1.006 81 R CA -0.166 55.910 56.100 -0.039 0.000 0.880 81 R CB 0.494 30.774 30.300 -0.033 0.000 1.077 81 R HN 0.538 nan 8.270 nan 0.000 0.454 82 I N -2.162 118.370 120.570 -0.064 0.000 3.108 82 I HA 0.650 4.820 4.170 -0.001 0.000 0.312 82 I C -0.935 175.146 176.117 -0.060 0.000 1.095 82 I CA -0.901 60.357 61.300 -0.070 0.000 1.000 82 I CB 2.592 40.486 38.000 -0.177 0.000 1.229 82 I HN 0.519 nan 8.210 nan 0.000 0.454 83 E N 3.211 123.422 120.200 0.018 0.000 2.304 83 E HA 0.401 4.751 4.350 -0.001 0.000 0.277 83 E C -1.632 175.099 176.600 0.218 0.000 0.898 83 E CA -0.864 55.599 56.400 0.104 0.000 0.764 83 E CB 1.868 31.652 29.700 0.140 0.000 1.216 83 E HN 0.539 nan 8.360 nan 0.000 0.419 84 M N 2.277 121.977 119.600 0.167 0.000 2.209 84 M HA 0.385 4.864 4.480 -0.001 0.000 0.355 84 M C 0.378 176.751 176.300 0.123 0.000 1.171 84 M CA -0.503 54.895 55.300 0.162 0.000 1.069 84 M CB 0.893 33.565 32.600 0.119 0.000 1.622 84 M HN 0.608 nan 8.290 nan 0.000 0.459 85 G N 3.053 111.872 108.800 0.033 0.000 2.356 85 G HA2 0.577 4.536 3.960 -0.001 0.000 0.298 85 G HA3 0.577 4.536 3.960 -0.001 0.000 0.298 85 G C -1.399 173.298 174.900 -0.338 0.000 1.145 85 G CA -0.334 44.494 45.100 -0.454 0.000 0.850 85 G HN 0.622 nan 8.290 nan 0.000 0.487 86 L N 2.347 123.418 121.223 -0.253 0.000 2.408 86 L HA 0.886 5.225 4.340 -0.001 0.000 0.268 86 L C -0.103 176.766 176.870 -0.002 0.000 0.986 86 L CA -0.894 53.910 54.840 -0.059 0.000 0.820 86 L CB 1.827 43.820 42.059 -0.111 0.000 1.303 86 L HN 0.828 nan 8.230 nan 0.000 0.411 87 R N 3.005 123.532 120.500 0.045 0.000 2.764 87 R HA 0.770 5.109 4.340 -0.001 0.000 0.270 87 R C -1.973 174.306 176.300 -0.036 0.000 1.014 87 R CA -0.985 55.084 56.100 -0.051 0.000 0.904 87 R CB 1.609 31.840 30.300 -0.116 0.000 1.236 87 R HN 0.355 nan 8.270 nan 0.000 0.466 88 V N 1.933 121.806 119.914 -0.069 0.000 2.350 88 V HA 0.351 4.471 4.120 -0.001 0.000 0.276 88 V C 0.939 176.967 176.094 -0.111 0.000 1.028 88 V CA 0.137 62.382 62.300 -0.092 0.000 0.860 88 V CB 0.994 32.764 31.823 -0.088 0.000 0.990 88 V HN 1.010 nan 8.190 nan 0.000 0.453 89 A N 5.655 128.399 122.820 -0.127 0.000 1.930 89 A HA 0.170 4.489 4.320 -0.001 0.000 0.215 89 A C 1.198 178.720 177.584 -0.103 0.000 1.176 89 A CA 0.777 52.748 52.037 -0.109 0.000 0.632 89 A CB 0.159 19.101 19.000 -0.097 0.000 0.819 89 A HN 0.646 nan 8.150 nan 0.000 0.445 90 R N -1.133 119.291 120.500 -0.126 0.000 2.584 90 R HA 0.524 4.864 4.340 -0.001 0.000 0.276 90 R C -2.509 173.722 176.300 -0.115 0.000 1.046 90 R CA -0.689 55.350 56.100 -0.100 0.000 0.906 90 R CB 1.385 31.637 30.300 -0.081 0.000 1.215 90 R HN 0.193 nan 8.270 nan 0.000 0.449 91 L N 3.807 124.982 121.223 -0.079 0.000 2.388 91 L HA 0.594 4.933 4.340 -0.001 0.000 0.267 91 L C -0.480 176.364 176.870 -0.042 0.000 0.995 91 L CA -0.064 54.735 54.840 -0.067 0.000 0.864 91 L CB 1.417 43.441 42.059 -0.058 0.000 1.216 91 L HN 0.794 nan 8.230 nan 0.000 0.430 92 G N 2.380 111.162 108.800 -0.029 0.000 2.568 92 G HA2 0.131 4.090 3.960 -0.001 0.000 0.293 92 G HA3 0.131 4.090 3.960 -0.001 0.000 0.293 92 G C 0.473 175.369 174.900 -0.007 0.000 1.347 92 G CA -0.175 44.917 45.100 -0.013 0.000 1.039 92 G HN 0.652 nan 8.290 nan 0.000 0.523 93 N N -1.217 117.483 118.700 0.001 0.000 2.171 93 N HA -0.137 4.603 4.740 -0.001 0.000 0.184 93 N C 1.757 177.276 175.510 0.015 0.000 1.021 93 N CA 1.706 54.756 53.050 -0.000 0.000 0.854 93 N CB 0.106 38.595 38.487 0.003 0.000 0.994 93 N HN 0.391 nan 8.380 nan 0.000 0.426 94 S N -1.070 114.659 115.700 0.048 0.000 2.666 94 S HA 0.176 4.645 4.470 -0.001 0.000 0.239 94 S C 0.255 174.970 174.600 0.192 0.000 1.031 94 S CA -0.631 57.631 58.200 0.104 0.000 1.015 94 S CB 0.362 63.620 63.200 0.096 0.000 0.981 94 S HN 0.298 nan 8.310 nan 0.000 0.547 95 S N 0.212 115.993 115.700 0.135 0.000 2.632 95 S HA 0.863 5.332 4.470 -0.001 0.000 0.289 95 S C -1.082 173.561 174.600 0.072 0.000 1.115 95 S CA -0.671 57.617 58.200 0.145 0.000 0.889 95 S CB 1.896 65.141 63.200 0.075 0.000 1.116 95 S HN 0.838 nan 8.310 nan 0.000 0.486 96 V N 0.763 120.680 119.914 0.005 0.000 2.891 96 V HA 0.567 4.686 4.120 -0.001 0.000 0.304 96 V C -1.706 174.140 176.094 -0.414 0.000 1.171 96 V CA -0.385 61.795 62.300 -0.199 0.000 0.943 96 V CB 1.946 33.622 31.823 -0.244 0.000 1.037 96 V HN 1.139 nan 8.190 nan 0.000 0.427 97 Q N 4.548 124.110 119.800 -0.396 0.000 2.325 97 Q HA 0.536 4.875 4.340 -0.001 0.000 0.262 97 Q C -1.861 173.839 176.000 -0.501 0.000 0.968 97 Q CA -0.550 55.014 55.803 -0.398 0.000 0.877 97 Q CB 1.450 30.076 28.738 -0.185 0.000 1.253 97 Q HN 0.778 nan 8.270 nan 0.000 0.448 98 Y N 1.538 121.629 120.300 -0.348 0.000 2.352 98 Y HA 0.354 4.903 4.550 -0.001 0.000 0.326 98 Y C 0.064 175.799 175.900 -0.275 0.000 1.166 98 Y CA -0.693 57.188 58.100 -0.364 0.000 1.182 98 Y CB 1.322 39.408 38.460 -0.623 0.000 1.216 98 Y HN 0.465 nan 8.280 nan 0.000 0.474 99 E N 3.349 123.542 120.200 -0.011 0.000 2.187 99 E HA 0.562 4.911 4.350 -0.001 0.000 0.268 99 E C -1.525 175.118 176.600 0.072 0.000 0.896 99 E CA -0.743 55.660 56.400 0.004 0.000 0.766 99 E CB 2.309 32.027 29.700 0.030 0.000 1.142 99 E HN 0.445 nan 8.360 nan 0.000 0.408 100 L N 1.248 122.381 121.223 -0.150 0.000 2.333 100 L HA 0.831 5.170 4.340 -0.001 0.000 0.263 100 L C -0.714 175.918 176.870 -0.397 0.000 1.014 100 L CA -0.741 53.895 54.840 -0.341 0.000 0.820 100 L CB 2.042 43.683 42.059 -0.696 0.000 1.352 100 L HN 0.634 nan 8.230 nan 0.000 0.421 101 A N 1.638 124.147 122.820 -0.518 0.000 2.520 101 A HA 0.751 5.070 4.320 -0.001 0.000 0.298 101 A C -1.762 175.627 177.584 -0.326 0.000 1.051 101 A CA -0.428 51.328 52.037 -0.468 0.000 0.690 101 A CB 1.494 20.009 19.000 -0.808 0.000 1.281 101 A HN 0.671 nan 8.150 nan 0.000 0.402 102 L N 1.802 122.885 121.223 -0.234 0.000 2.289 102 L HA 0.843 5.183 4.340 -0.001 0.000 0.285 102 L C -1.571 175.048 176.870 -0.418 0.000 1.049 102 L CA -0.432 54.350 54.840 -0.096 0.000 0.804 102 L CB 0.645 42.808 42.059 0.174 0.000 1.195 102 L HN 0.643 nan 8.230 nan 0.000 0.428 103 F N 3.986 123.971 119.950 0.058 0.000 2.561 103 F HA 0.448 4.974 4.527 -0.001 0.000 0.321 103 F C -0.239 175.571 175.800 0.016 0.000 1.065 103 F CA -0.718 57.308 58.000 0.044 0.000 0.934 103 F CB 1.619 40.640 39.000 0.035 0.000 1.215 103 F HN 0.209 nan 8.300 nan 0.000 0.471 104 L N 2.239 123.576 121.223 0.190 0.000 2.410 104 L HA 0.093 4.432 4.340 -0.001 0.000 0.273 104 L C 1.714 178.640 176.870 0.093 0.000 1.144 104 L CA 0.187 55.089 54.840 0.103 0.000 0.863 104 L CB 0.871 42.977 42.059 0.078 0.000 1.140 104 L HN 0.826 nan 8.230 nan 0.000 0.463 105 E N 2.844 123.069 120.200 0.042 0.000 2.219 105 E HA -0.202 4.147 4.350 -0.001 0.000 0.198 105 E C 1.538 178.118 176.600 -0.033 0.000 0.998 105 E CA 1.285 57.683 56.400 -0.004 0.000 0.818 105 E CB 0.095 29.782 29.700 -0.022 0.000 0.741 105 E HN 0.922 nan 8.360 nan 0.000 0.477 106 G N -0.272 108.521 108.800 -0.012 0.000 2.848 106 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.208 106 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.208 106 G C 0.285 175.178 174.900 -0.012 0.000 1.152 106 G CA 0.042 45.130 45.100 -0.020 0.000 0.789 106 G HN 0.191 nan 8.290 nan 0.000 0.531 107 Q N -3.536 116.271 119.800 0.012 0.000 2.882 107 Q HA 0.723 5.062 4.340 -0.001 0.000 0.315 107 Q C 1.030 177.059 176.000 0.048 0.000 1.004 107 Q CA -0.161 55.661 55.803 0.033 0.000 0.777 107 Q CB 1.012 29.789 28.738 0.064 0.000 1.506 107 Q HN 0.026 nan 8.270 nan 0.000 0.489 108 R N -0.305 120.244 120.500 0.082 0.000 2.412 108 R HA 0.427 4.766 4.340 -0.001 0.000 0.212 108 R C 0.474 176.920 176.300 0.244 0.000 0.878 108 R CA 1.099 57.242 56.100 0.073 0.000 1.022 108 R CB -0.795 29.510 30.300 0.009 0.000 1.265 108 R HN 0.622 nan 8.270 nan 0.000 0.620 109 E N 0.813 121.135 120.200 0.203 0.000 2.313 109 E HA 0.699 5.048 4.350 -0.001 0.000 0.276 109 E C 0.262 176.942 176.600 0.133 0.000 1.031 109 E CA -0.227 56.264 56.400 0.152 0.000 0.857 109 E CB 0.877 30.603 29.700 0.043 0.000 1.040 109 E HN 1.094 nan 8.360 nan 0.000 0.408 110 A N 0.959 123.741 122.820 -0.062 0.000 2.425 110 A HA 0.386 4.706 4.320 -0.001 0.000 0.249 110 A C 1.161 178.644 177.584 -0.169 0.000 1.084 110 A CA 0.005 51.756 52.037 -0.477 0.000 0.781 110 A CB 0.192 18.870 19.000 -0.536 0.000 1.019 110 A HN 0.893 nan 8.150 nan 0.000 0.490 111 C N 1.227 120.469 119.300 -0.095 0.000 2.674 111 C HA 0.579 5.038 4.460 -0.001 0.000 0.276 111 C C 1.298 176.444 174.990 0.260 0.000 1.300 111 C CA 0.765 59.864 59.018 0.135 0.000 1.732 111 C CB -1.264 26.559 27.740 0.138 0.000 2.076 111 C HN 1.057 nan 8.230 nan 0.000 0.548 112 A N -0.277 122.652 122.820 0.183 0.000 2.605 112 A HA 0.812 5.131 4.320 -0.001 0.000 0.294 112 A C -1.539 176.089 177.584 0.073 0.000 1.062 112 A CA 0.274 52.308 52.037 -0.005 0.000 0.682 112 A CB 0.598 19.396 19.000 -0.336 0.000 1.278 112 A HN 0.693 nan 8.150 nan 0.000 0.410 113 A N 0.088 122.931 122.820 0.038 0.000 2.517 113 A HA 0.961 5.280 4.320 -0.001 0.000 0.297 113 A C -0.033 177.553 177.584 0.004 0.000 1.050 113 A CA 0.212 52.299 52.037 0.082 0.000 0.694 113 A CB 1.328 20.468 19.000 0.232 0.000 1.277 113 A HN 2.554 nan 8.150 nan 0.000 0.400 114 G N 0.446 109.215 108.800 -0.052 0.000 2.772 114 G HA2 0.723 4.682 3.960 -0.001 0.000 0.284 114 G HA3 0.723 4.682 3.960 -0.001 0.000 0.284 114 G C -1.244 173.576 174.900 -0.133 0.000 1.217 114 G CA -0.629 44.461 45.100 -0.017 0.000 0.831 114 G HN 0.787 nan 8.290 nan 0.000 0.523 115 R N -1.234 119.286 120.500 0.034 0.000 2.643 115 R HA 0.616 4.955 4.340 -0.001 0.000 0.269 115 R C -1.608 174.862 176.300 0.283 0.000 1.037 115 R CA -0.627 55.510 56.100 0.061 0.000 0.894 115 R CB 2.338 32.684 30.300 0.076 0.000 1.238 115 R HN 0.732 nan 8.270 nan 0.000 0.459 116 F N -1.046 118.967 119.950 0.105 0.000 2.645 116 F HA 0.759 5.286 4.527 -0.001 0.000 0.310 116 F C -1.770 174.104 175.800 0.123 0.000 1.102 116 F CA -1.127 56.960 58.000 0.145 0.000 0.952 116 F CB 1.280 40.388 39.000 0.181 0.000 1.326 116 F HN 0.135 nan 8.300 nan 0.000 0.456 117 V N 2.188 122.260 119.914 0.263 0.000 2.409 117 V HA 0.339 4.458 4.120 -0.001 0.000 0.291 117 V C -0.694 175.543 176.094 0.239 0.000 1.020 117 V CA -0.477 61.879 62.300 0.093 0.000 0.848 117 V CB 1.229 33.093 31.823 0.069 0.000 0.990 117 V HN 0.888 nan 8.190 nan 0.000 0.430 118 H N 2.624 121.770 119.070 0.127 0.000 2.580 118 H HA 0.545 5.100 4.556 -0.001 0.000 0.322 118 H C -0.524 174.783 175.328 -0.033 0.000 1.082 118 H CA -0.540 55.544 56.048 0.059 0.000 1.383 118 H CB 1.792 31.566 29.762 0.018 0.000 1.450 118 H HN 0.421 nan 8.280 nan 0.000 0.505 119 V N 5.383 125.331 119.914 0.055 0.000 2.483 119 V HA 0.170 4.289 4.120 -0.001 0.000 0.295 119 V C -0.543 175.461 176.094 -0.149 0.000 1.035 119 V CA -0.522 61.798 62.300 0.035 0.000 0.896 119 V CB 1.008 32.861 31.823 0.051 0.000 0.986 119 V HN 0.544 nan 8.190 nan 0.000 0.447 120 F N 4.457 124.424 119.950 0.030 0.000 2.404 120 F HA 0.711 5.237 4.527 -0.001 0.000 0.339 120 F C 0.226 176.029 175.800 0.004 0.000 1.105 120 F CA -0.411 57.588 58.000 -0.002 0.000 1.087 120 F CB 1.887 40.883 39.000 -0.006 0.000 1.143 120 F HN 0.375 nan 8.300 nan 0.000 0.491 121 V N -1.363 118.639 119.914 0.147 0.000 3.049 121 V HA 0.541 4.660 4.120 -0.001 0.000 0.309 121 V C -0.629 175.512 176.094 0.078 0.000 1.148 121 V CA -0.981 61.369 62.300 0.083 0.000 0.990 121 V CB 1.482 33.326 31.823 0.034 0.000 1.039 121 V HN 0.515 nan 8.190 nan 0.000 0.430 122 E N 1.395 121.630 120.200 0.057 0.000 2.417 122 E HA 0.148 4.498 4.350 -0.001 0.000 0.261 122 E C 1.222 177.843 176.600 0.034 0.000 1.000 122 E CA 0.766 57.192 56.400 0.044 0.000 0.919 122 E CB 0.966 30.686 29.700 0.033 0.000 0.955 122 E HN 0.873 nan 8.360 nan 0.000 0.455 123 R N 3.089 123.609 120.500 0.033 0.000 2.103 123 R HA -0.258 4.082 4.340 -0.001 0.000 0.242 123 R C 2.532 178.842 176.300 0.017 0.000 1.142 123 R CA 2.376 58.491 56.100 0.024 0.000 0.960 123 R CB -0.185 30.130 30.300 0.025 0.000 0.858 123 R HN 0.435 nan 8.270 nan 0.000 0.439 124 R N 0.140 120.650 120.500 0.017 0.000 2.093 124 R HA -0.022 4.317 4.340 -0.001 0.000 0.224 124 R C 2.241 178.547 176.300 0.011 0.000 1.101 124 R CA 1.715 57.822 56.100 0.012 0.000 0.979 124 R CB -1.074 29.233 30.300 0.012 0.000 0.877 124 R HN 0.648 nan 8.270 nan 0.000 0.441 125 S N -2.249 113.459 115.700 0.014 0.000 2.468 125 S HA 0.131 4.600 4.470 -0.001 0.000 0.226 125 S C 1.128 175.735 174.600 0.013 0.000 1.051 125 S CA 1.057 59.264 58.200 0.013 0.000 0.943 125 S CB 0.344 63.553 63.200 0.014 0.000 0.810 125 S HN 0.816 nan 8.310 nan 0.000 0.509 126 S N -0.156 115.554 115.700 0.016 0.000 3.091 126 S HA -0.112 4.357 4.470 -0.001 0.000 0.275 126 S C 0.094 174.706 174.600 0.021 0.000 1.306 126 S CA 0.600 58.810 58.200 0.016 0.000 1.083 126 S CB -1.834 61.372 63.200 0.010 0.000 1.313 126 S HN 0.655 nan 8.310 nan 0.000 0.673 127 R N 1.331 121.845 120.500 0.023 0.000 2.370 127 R HA 0.359 4.698 4.340 -0.001 0.000 0.309 127 R C -2.548 173.775 176.300 0.037 0.000 1.059 127 R CA -1.339 54.776 56.100 0.026 0.000 0.981 127 R CB -0.756 29.558 30.300 0.023 0.000 0.972 127 R HN 0.242 nan 8.270 nan 0.000 0.437 128 P HA -0.100 nan 4.420 nan 0.000 0.261 128 P C -0.142 177.193 177.300 0.057 0.000 1.158 128 P CA 0.460 63.595 63.100 0.059 0.000 0.758 128 P CB 0.259 31.990 31.700 0.052 0.000 0.763 129 V N 0.569 120.529 119.914 0.075 0.000 3.113 129 V HA 0.878 4.998 4.120 -0.001 0.000 0.316 129 V C -0.077 176.052 176.094 0.059 0.000 1.125 129 V CA -1.549 60.785 62.300 0.057 0.000 1.026 129 V CB 1.544 33.399 31.823 0.055 0.000 1.080 129 V HN 0.537 nan 8.190 nan 0.000 0.444 130 A N 1.803 124.639 122.820 0.026 0.000 2.445 130 A HA 0.574 4.894 4.320 -0.001 0.000 0.242 130 A C 0.259 177.820 177.584 -0.037 0.000 1.075 130 A CA -0.462 51.578 52.037 0.003 0.000 0.777 130 A CB -0.388 18.604 19.000 -0.012 0.000 1.013 130 A HN 0.883 nan 8.150 nan 0.000 0.493 131 I N 2.723 123.234 120.570 -0.099 0.000 2.668 131 I HA 0.042 4.212 4.170 -0.001 0.000 0.285 131 I C -1.837 174.156 176.117 -0.206 0.000 1.168 131 I CA -1.029 60.099 61.300 -0.286 0.000 1.424 131 I CB 0.090 37.870 38.000 -0.366 0.000 1.377 131 I HN 0.440 nan 8.210 nan 0.000 0.560 132 P HA -0.060 nan 4.420 nan 0.000 0.268 132 P C 0.262 177.489 177.300 -0.123 0.000 1.208 132 P CA -0.092 62.930 63.100 -0.130 0.000 0.777 132 P CB 0.589 32.216 31.700 -0.121 0.000 0.875 133 Q N 1.741 121.494 119.800 -0.079 0.000 2.079 133 Q HA -0.205 4.135 4.340 -0.001 0.000 0.200 133 Q C 1.871 177.833 176.000 -0.063 0.000 0.974 133 Q CA 1.764 57.528 55.803 -0.064 0.000 0.840 133 Q CB -0.505 28.207 28.738 -0.043 0.000 0.898 133 Q HN 0.490 nan 8.270 nan 0.000 0.430 134 E N -0.496 119.668 120.200 -0.060 0.000 2.058 134 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 134 E C 1.868 178.430 176.600 -0.063 0.000 0.997 134 E CA 1.336 57.704 56.400 -0.053 0.000 0.801 134 E CB -0.126 29.546 29.700 -0.047 0.000 0.746 134 E HN 0.408 nan 8.360 nan 0.000 0.450 135 L N 0.160 121.328 121.223 -0.093 0.000 2.056 135 L HA -0.150 4.190 4.340 -0.001 0.000 0.207 135 L C 2.840 179.662 176.870 -0.079 0.000 1.078 135 L CA 1.067 55.847 54.840 -0.100 0.000 0.749 135 L CB -0.340 41.589 42.059 -0.216 0.000 0.901 135 L HN 0.093 nan 8.230 nan 0.000 0.433 136 R N 0.188 120.623 120.500 -0.109 0.000 2.081 136 R HA -0.179 4.160 4.340 -0.001 0.000 0.235 136 R C 1.805 178.090 176.300 -0.025 0.000 1.131 136 R CA 1.795 57.849 56.100 -0.077 0.000 0.960 136 R CB -0.187 30.060 30.300 -0.087 0.000 0.856 136 R HN 0.335 nan 8.270 nan 0.000 0.436 137 D N 0.446 120.832 120.400 -0.023 0.000 2.123 137 D HA -0.163 4.477 4.640 -0.001 0.000 0.196 137 D C 1.713 178.031 176.300 0.031 0.000 0.992 137 D CA 1.596 55.595 54.000 -0.002 0.000 0.833 137 D CB -0.207 40.586 40.800 -0.010 0.000 0.954 137 D HN 0.424 nan 8.370 nan 0.000 0.455 138 A N 0.688 123.532 122.820 0.039 0.000 1.930 138 A HA -0.068 4.252 4.320 -0.001 0.000 0.217 138 A C 2.415 180.161 177.584 0.270 0.000 1.175 138 A CA 0.656 52.765 52.037 0.120 0.000 0.627 138 A CB -0.674 18.316 19.000 -0.016 0.000 0.815 138 A HN 0.179 nan 8.150 nan 0.000 0.443 139 L N -0.792 120.540 121.223 0.182 0.000 2.131 139 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 139 L C 3.001 179.909 176.870 0.064 0.000 1.092 139 L CA 0.984 55.911 54.840 0.145 0.000 0.759 139 L CB -0.478 41.631 42.059 0.083 0.000 0.903 139 L HN 0.439 nan 8.230 nan 0.000 0.435 140 A N -0.046 122.801 122.820 0.045 0.000 1.968 140 A HA -0.029 4.290 4.320 -0.001 0.000 0.217 140 A C 2.440 180.038 177.584 0.023 0.000 1.169 140 A CA 1.304 53.351 52.037 0.016 0.000 0.638 140 A CB -0.480 18.524 19.000 0.007 0.000 0.812 140 A HN 0.368 nan 8.150 nan 0.000 0.446 141 A N -0.673 122.180 122.820 0.055 0.000 2.168 141 A HA 0.200 4.520 4.320 -0.001 0.000 0.215 141 A C 1.760 179.358 177.584 0.024 0.000 1.152 141 A CA 0.921 52.993 52.037 0.058 0.000 0.716 141 A CB -0.392 18.672 19.000 0.106 0.000 0.794 141 A HN 0.462 nan 8.150 nan 0.000 0.465 142 L N -0.913 120.302 121.223 -0.013 0.000 2.640 142 L HA 0.102 4.442 4.340 -0.001 0.000 0.230 142 L C 0.489 177.321 176.870 -0.062 0.000 1.123 142 L CA -0.169 54.624 54.840 -0.077 0.000 0.900 142 L CB -0.059 41.895 42.059 -0.176 0.000 1.146 142 L HN 0.371 nan 8.230 nan 0.000 0.484 143 Q N 1.431 121.205 119.800 -0.043 0.000 2.289 143 Q HA 0.046 4.385 4.340 -0.001 0.000 0.273 143 Q C 0.669 176.639 176.000 -0.050 0.000 1.029 143 Q CA -0.202 55.570 55.803 -0.052 0.000 0.896 143 Q CB 0.928 29.640 28.738 -0.043 0.000 1.182 143 Q HN 0.237 nan 8.270 nan 0.000 0.385 144 S N 2.822 118.482 115.700 -0.067 0.000 2.752 144 S HA 0.021 4.490 4.470 -0.001 0.000 0.329 144 S C 0.386 174.959 174.600 -0.045 0.000 1.204 144 S CA -0.112 58.049 58.200 -0.065 0.000 1.252 144 S CB -0.488 62.659 63.200 -0.089 0.000 1.053 144 S HN 0.790 nan 8.310 nan 0.000 0.533 145 S N 0.000 115.681 115.700 -0.031 0.000 2.498 145 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 145 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 145 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517