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 2z1i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKRVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYE RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SHYVRKGITE WIHNWKKRGW KKADKKPVKN DATA SEQUENCE VDLWKRLDAA LGRHKIKWEW VKGHAGHPEN ERCDELARAA AMNPTLEDTG DATA SEQUENCE Y 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 L N 2.286 123.537 121.223 0.047 0.000 2.439 2 L HA 0.413 4.551 4.340 -0.337 0.000 0.261 2 L C 0.465 177.360 176.870 0.042 0.000 1.153 2 L CA -0.611 54.259 54.840 0.050 0.000 0.808 2 L CB 0.784 42.876 42.059 0.055 0.000 1.126 2 L HN 0.588 nan 8.230 nan 0.000 0.460 3 K N 1.522 121.940 120.400 0.031 0.000 2.489 3 K HA 0.041 4.159 4.320 -0.337 0.000 0.278 3 K C -0.304 176.309 176.600 0.022 0.000 1.000 3 K CA 0.025 56.346 56.287 0.057 0.000 1.012 3 K CB 0.397 32.826 32.500 -0.118 0.000 0.903 3 K HN 0.236 nan 8.250 nan 0.000 0.485 4 R N 2.671 123.247 120.500 0.126 0.000 2.343 4 R HA 0.301 4.438 4.340 -0.337 0.000 0.320 4 R C -1.486 174.882 176.300 0.113 0.000 0.956 4 R CA -0.517 55.616 56.100 0.055 0.000 0.836 4 R CB 0.973 31.299 30.300 0.043 0.000 1.151 4 R HN 0.321 nan 8.270 nan 0.000 0.450 5 V N 3.947 123.850 119.914 -0.017 0.000 2.769 5 V HA 0.477 4.395 4.120 -0.337 0.000 0.312 5 V C -0.435 175.593 176.094 -0.109 0.000 1.061 5 V CA -0.849 61.439 62.300 -0.019 0.000 0.931 5 V CB 2.193 33.941 31.823 -0.125 0.000 1.010 5 V HN 0.781 nan 8.190 nan 0.000 0.433 6 E N 3.688 123.839 120.200 -0.083 0.000 2.183 6 E HA 0.677 4.824 4.350 -0.337 0.000 0.271 6 E C -1.289 175.153 176.600 -0.262 0.000 0.919 6 E CA -0.480 55.786 56.400 -0.223 0.000 0.781 6 E CB 2.567 32.189 29.700 -0.130 0.000 1.140 6 E HN 0.486 nan 8.360 nan 0.000 0.402 7 I N 3.212 123.494 120.570 -0.479 0.000 2.533 7 I HA 0.382 4.350 4.170 -0.337 0.000 0.290 7 I C -1.130 174.673 176.117 -0.524 0.000 1.056 7 I CA -0.707 60.389 61.300 -0.340 0.000 1.057 7 I CB 1.096 38.929 38.000 -0.279 0.000 1.240 7 I HN 0.406 nan 8.210 nan 0.000 0.423 8 F N 3.266 123.211 119.950 -0.009 0.000 2.532 8 F HA 0.679 5.000 4.527 -0.342 0.000 0.321 8 F C 0.447 176.271 175.800 0.041 0.000 1.089 8 F CA -0.545 57.461 58.000 0.010 0.000 0.926 8 F CB 2.358 41.363 39.000 0.010 0.000 1.168 8 F HN 0.378 nan 8.300 nan 0.000 0.459 9 T N -1.284 113.404 114.554 0.224 0.000 2.841 9 T HA 0.767 4.914 4.350 -0.337 0.000 0.296 9 T C -1.830 172.996 174.700 0.211 0.000 1.166 9 T CA -0.668 61.551 62.100 0.197 0.000 1.007 9 T CB 2.602 71.566 68.868 0.160 0.000 1.253 9 T HN 0.549 nan 8.240 nan 0.000 0.511 10 D N -1.596 118.934 120.400 0.217 0.000 2.722 10 D HA 0.589 5.026 4.640 -0.337 0.000 0.231 10 D C -0.854 175.577 176.300 0.219 0.000 1.218 10 D CA 0.085 54.225 54.000 0.234 0.000 0.753 10 D CB 1.724 42.677 40.800 0.256 0.000 1.471 10 D HN 1.111 nan 8.370 nan 0.000 0.455 11 G N 0.080 108.995 108.800 0.192 0.000 2.690 11 G HA2 0.738 4.495 3.960 -0.337 0.000 0.293 11 G HA3 0.738 4.495 3.960 -0.337 0.000 0.293 11 G C -1.271 173.698 174.900 0.116 0.000 1.399 11 G CA -0.169 45.031 45.100 0.167 0.000 0.890 11 G HN 0.990 nan 8.290 nan 0.000 0.485 12 S N -1.638 114.115 115.700 0.087 0.000 2.615 12 S HA 0.709 4.976 4.470 -0.337 0.000 0.268 12 S C -1.198 173.420 174.600 0.029 0.000 1.146 12 S CA -0.789 57.442 58.200 0.051 0.000 0.818 12 S CB 1.335 64.569 63.200 0.056 0.000 1.111 12 S HN 1.103 nan 8.310 nan 0.000 0.465 13 C N 1.219 120.522 119.300 0.006 0.000 2.779 13 C HA 0.705 4.963 4.460 -0.337 0.000 0.314 13 C C -1.021 173.968 174.990 -0.002 0.000 1.231 13 C CA -0.845 58.169 59.018 -0.007 0.000 1.652 13 C CB 1.332 29.046 27.740 -0.043 0.000 2.198 13 C HN 0.841 nan 8.230 nan 0.000 0.483 14 L N 3.491 124.713 121.223 -0.001 0.000 2.302 14 L HA 0.548 4.686 4.340 -0.337 0.000 0.285 14 L C 0.911 177.779 176.870 -0.003 0.000 1.090 14 L CA 1.166 56.007 54.840 0.002 0.000 0.866 14 L CB -0.923 41.139 42.059 0.005 0.000 1.244 14 L HN 1.157 nan 8.230 nan 0.000 0.435 15 G N 3.522 112.320 108.800 -0.004 0.000 2.795 15 G HA2 -0.176 3.582 3.960 -0.337 0.000 0.664 15 G HA3 -0.176 3.582 3.960 -0.337 0.000 0.664 15 G C -0.569 174.321 174.900 -0.016 0.000 1.381 15 G CA -0.700 44.397 45.100 -0.005 0.000 0.853 15 G HN 0.662 nan 8.290 nan 0.000 0.545 16 N N 0.425 119.115 118.700 -0.016 0.000 2.572 16 N HA 0.626 5.164 4.740 -0.337 0.000 0.287 16 N C -2.082 173.419 175.510 -0.015 0.000 1.136 16 N CA -0.802 52.229 53.050 -0.031 0.000 0.900 16 N CB 1.347 39.815 38.487 -0.031 0.000 1.484 16 N HN 0.619 nan 8.380 nan 0.000 0.526 17 P HA 0.721 nan 4.420 nan 0.000 0.274 17 P C -0.006 177.266 177.300 -0.047 0.000 1.260 17 P CA -0.294 62.767 63.100 -0.066 0.000 0.793 17 P CB 0.634 32.322 31.700 -0.022 0.000 1.048 18 G N -1.327 107.425 108.800 -0.078 0.000 2.327 18 G HA2 0.319 4.076 3.960 -0.337 0.000 0.291 18 G HA3 0.319 4.076 3.960 -0.337 0.000 0.291 18 G C -3.374 171.506 174.900 -0.033 0.000 1.290 18 G CA -0.876 44.204 45.100 -0.033 0.000 0.857 18 G HN 0.297 nan 8.290 nan 0.000 0.520 19 P HA 0.430 nan 4.420 nan 0.000 0.265 19 P C 0.384 177.694 177.300 0.017 0.000 1.193 19 P CA 0.901 64.012 63.100 0.018 0.000 0.765 19 P CB 1.177 32.888 31.700 0.017 0.000 0.823 20 G N 0.823 109.655 108.800 0.054 0.000 2.725 20 G HA2 0.752 4.510 3.960 -0.337 0.000 0.288 20 G HA3 0.752 4.510 3.960 -0.337 0.000 0.288 20 G C -1.197 173.783 174.900 0.133 0.000 1.399 20 G CA -0.736 44.401 45.100 0.062 0.000 0.859 20 G HN 0.664 nan 8.290 nan 0.000 0.479 21 G N -1.634 107.237 108.800 0.119 0.000 2.623 21 G HA2 0.723 4.481 3.960 -0.337 0.000 0.290 21 G HA3 0.723 4.481 3.960 -0.337 0.000 0.290 21 G C -1.723 173.259 174.900 0.136 0.000 1.437 21 G CA -0.482 44.675 45.100 0.096 0.000 0.798 21 G HN 1.420 nan 8.290 nan 0.000 0.488 22 Y N -1.429 118.963 120.300 0.153 0.000 2.545 22 Y HA 0.863 5.286 4.550 -0.212 0.000 0.348 22 Y C 0.021 175.997 175.900 0.126 0.000 1.002 22 Y CA -1.746 56.431 58.100 0.128 0.000 1.039 22 Y CB 1.964 40.502 38.460 0.129 0.000 1.271 22 Y HN 0.918 nan 8.280 nan 0.000 0.467 23 G N 0.599 109.595 108.800 0.328 0.000 2.687 23 G HA2 0.763 4.521 3.960 -0.337 0.000 0.301 23 G HA3 0.763 4.521 3.960 -0.337 0.000 0.301 23 G C -1.926 173.154 174.900 0.299 0.000 1.416 23 G CA -0.608 44.642 45.100 0.251 0.000 1.005 23 G HN 1.173 nan 8.290 nan 0.000 0.509 24 A N 1.862 124.884 122.820 0.337 0.000 2.515 24 A HA 0.852 4.969 4.320 -0.337 0.000 0.298 24 A C -1.173 176.624 177.584 0.355 0.000 1.059 24 A CA -0.576 51.647 52.037 0.310 0.000 0.698 24 A CB 1.374 20.521 19.000 0.245 0.000 1.289 24 A HN 0.703 nan 8.150 nan 0.000 0.404 25 I N 1.808 122.568 120.570 0.317 0.000 2.466 25 I HA 0.416 4.383 4.170 -0.337 0.000 0.289 25 I C -0.930 175.384 176.117 0.328 0.000 1.026 25 I CA -0.477 61.004 61.300 0.301 0.000 1.078 25 I CB 1.896 40.028 38.000 0.220 0.000 1.249 25 I HN 0.619 nan 8.210 nan 0.000 0.429 26 L N 7.112 128.517 121.223 0.303 0.000 2.305 26 L HA 0.572 4.709 4.340 -0.337 0.000 0.284 26 L C -0.552 176.435 176.870 0.195 0.000 1.013 26 L CA -0.480 54.500 54.840 0.232 0.000 0.819 26 L CB 1.091 43.328 42.059 0.296 0.000 1.227 26 L HN 0.619 nan 8.230 nan 0.000 0.417 27 R N 4.696 125.304 120.500 0.180 0.000 2.437 27 R HA 0.380 4.517 4.340 -0.337 0.000 0.310 27 R C -2.180 174.233 176.300 0.188 0.000 0.955 27 R CA -0.508 55.695 56.100 0.172 0.000 0.851 27 R CB 1.557 31.975 30.300 0.197 0.000 1.161 27 R HN 0.703 nan 8.270 nan 0.000 0.446 28 Y N 3.898 124.213 120.300 0.025 0.000 2.361 28 Y HA 0.257 4.604 4.550 -0.338 0.000 0.328 28 Y C -0.388 175.516 175.900 0.007 0.000 1.044 28 Y CA -0.676 57.427 58.100 0.005 0.000 1.085 28 Y CB 1.303 39.762 38.460 -0.001 0.000 1.194 28 Y HN 0.845 nan 8.280 nan 0.000 0.438 29 R N 4.539 124.722 120.500 -0.529 0.000 3.416 29 R HA -0.259 3.878 4.340 -0.337 0.000 0.263 29 R C 1.050 177.229 176.300 -0.201 0.000 1.053 29 R CA 1.226 57.054 56.100 -0.453 0.000 0.705 29 R CB -1.686 28.213 30.300 -0.668 0.000 1.124 29 R HN 1.434 nan 8.270 nan 0.000 0.444 30 G N -0.518 108.220 108.800 -0.104 0.000 2.396 30 G HA2 -0.417 3.341 3.960 -0.337 0.000 0.242 30 G HA3 -0.417 3.341 3.960 -0.337 0.000 0.242 30 G C 0.277 175.167 174.900 -0.017 0.000 1.069 30 G CA 0.530 45.602 45.100 -0.047 0.000 0.633 30 G HN 0.438 nan 8.290 nan 0.000 0.517 31 R N 1.487 121.978 120.500 -0.016 0.000 2.537 31 R HA 0.503 4.641 4.340 -0.337 0.000 0.280 31 R C -0.184 176.147 176.300 0.051 0.000 1.058 31 R CA 0.360 56.471 56.100 0.018 0.000 1.057 31 R CB 0.509 30.831 30.300 0.037 0.000 0.973 31 R HN 0.484 nan 8.270 nan 0.000 0.438 32 E N 2.115 122.336 120.200 0.035 0.000 2.191 32 E HA 0.186 4.334 4.350 -0.337 0.000 0.263 32 E C -0.972 175.636 176.600 0.014 0.000 0.881 32 E CA -0.694 55.734 56.400 0.047 0.000 0.757 32 E CB 2.169 31.886 29.700 0.029 0.000 1.147 32 E HN 0.240 nan 8.360 nan 0.000 0.414 33 K N 1.819 122.235 120.400 0.026 0.000 2.185 33 K HA 0.363 4.481 4.320 -0.337 0.000 0.269 33 K C -0.867 175.640 176.600 -0.156 0.000 0.987 33 K CA -0.280 55.946 56.287 -0.102 0.000 0.865 33 K CB 1.418 33.869 32.500 -0.082 0.000 1.090 33 K HN 0.323 nan 8.250 nan 0.000 0.450 34 T N 3.527 117.900 114.554 -0.303 0.000 2.859 34 T HA 0.532 4.680 4.350 -0.337 0.000 0.281 34 T C -1.082 173.354 174.700 -0.441 0.000 1.005 34 T CA -0.359 61.622 62.100 -0.199 0.000 1.025 34 T CB 0.366 69.179 68.868 -0.092 0.000 0.977 34 T HN 0.295 nan 8.240 nan 0.000 0.458 35 F N 1.059 121.067 119.950 0.097 0.000 2.556 35 F HA 0.697 5.005 4.527 -0.365 0.000 0.314 35 F C 0.351 176.240 175.800 0.149 0.000 1.106 35 F CA -0.717 57.373 58.000 0.151 0.000 0.911 35 F CB 2.366 41.499 39.000 0.221 0.000 1.190 35 F HN 0.513 nan 8.300 nan 0.000 0.448 36 S N 1.800 117.623 115.700 0.204 0.000 2.558 36 S HA 0.886 5.153 4.470 -0.337 0.000 0.277 36 S C -1.814 172.551 174.600 -0.391 0.000 1.143 36 S CA -0.208 57.882 58.200 -0.184 0.000 0.865 36 S CB 1.407 64.552 63.200 -0.092 0.000 1.102 36 S HN 1.343 nan 8.310 nan 0.000 0.454 37 A N 1.879 124.211 122.820 -0.814 0.000 2.594 37 A HA 0.821 4.939 4.320 -0.337 0.000 0.296 37 A C -0.294 177.004 177.584 -0.477 0.000 1.056 37 A CA -0.179 51.534 52.037 -0.540 0.000 0.693 37 A CB 0.928 19.705 19.000 -0.372 0.000 1.278 37 A HN 1.454 nan 8.150 nan 0.000 0.408 38 G N -0.111 108.491 108.800 -0.331 0.000 2.448 38 G HA2 0.637 4.394 3.960 -0.337 0.000 0.324 38 G HA3 0.637 4.394 3.960 -0.337 0.000 0.324 38 G C -1.470 173.271 174.900 -0.265 0.000 1.203 38 G CA -0.411 44.587 45.100 -0.169 0.000 0.954 38 G HN 0.518 nan 8.290 nan 0.000 0.480 39 Y N -0.239 120.052 120.300 -0.015 0.000 2.468 39 Y HA 0.338 4.832 4.550 -0.094 0.000 0.342 39 Y C 1.465 177.363 175.900 -0.004 0.000 1.021 39 Y CA -0.921 57.182 58.100 0.006 0.000 1.079 39 Y CB 2.434 40.906 38.460 0.019 0.000 1.226 39 Y HN 0.760 nan 8.280 nan 0.000 0.460 40 E N 1.989 122.275 120.200 0.143 0.000 2.085 40 E HA -0.184 3.964 4.350 -0.337 0.000 0.194 40 E C 0.138 176.790 176.600 0.085 0.000 0.994 40 E CA 1.180 57.634 56.400 0.090 0.000 0.801 40 E CB 0.297 30.046 29.700 0.080 0.000 0.743 40 E HN 0.596 nan 8.360 nan 0.000 0.453 41 R N -0.594 119.967 120.500 0.102 0.000 2.508 41 R HA 0.231 4.369 4.340 -0.337 0.000 0.283 41 R C -1.262 174.965 176.300 -0.122 0.000 1.120 41 R CA -0.088 56.031 56.100 0.032 0.000 0.958 41 R CB 1.896 32.264 30.300 0.114 0.000 1.215 41 R HN 0.081 nan 8.270 nan 0.000 0.427 42 T N 0.546 114.884 114.554 -0.360 0.000 2.627 42 T HA 0.500 4.647 4.350 -0.337 0.000 0.294 42 T C -1.318 172.985 174.700 -0.661 0.000 1.230 42 T CA 0.054 61.725 62.100 -0.715 0.000 1.084 42 T CB 1.239 69.865 68.868 -0.403 0.000 1.693 42 T HN 0.674 nan 8.240 nan 0.000 0.465 43 T N -0.439 113.815 114.554 -0.500 0.000 2.916 43 T HA 0.448 4.596 4.350 -0.337 0.000 0.292 43 T C 0.863 175.450 174.700 -0.189 0.000 1.064 43 T CA -0.356 61.562 62.100 -0.304 0.000 1.011 43 T CB 1.554 70.270 68.868 -0.254 0.000 1.152 43 T HN 0.620 nan 8.240 nan 0.000 0.510 44 N N 1.220 119.843 118.700 -0.129 0.000 2.043 44 N HA -0.175 4.362 4.740 -0.337 0.000 0.193 44 N C 1.595 177.056 175.510 -0.082 0.000 1.037 44 N CA 2.306 55.311 53.050 -0.075 0.000 0.851 44 N CB -0.451 38.008 38.487 -0.048 0.000 1.027 44 N HN 0.703 nan 8.380 nan 0.000 0.422 45 N N -0.649 117.954 118.700 -0.162 0.000 2.166 45 N HA -0.089 4.449 4.740 -0.337 0.000 0.186 45 N C 1.687 177.116 175.510 -0.134 0.000 1.019 45 N CA 0.653 53.564 53.050 -0.231 0.000 0.856 45 N CB -0.037 38.002 38.487 -0.746 0.000 0.993 45 N HN 0.277 nan 8.380 nan 0.000 0.426 46 R N 0.174 120.579 120.500 -0.159 0.000 2.092 46 R HA 0.020 4.158 4.340 -0.337 0.000 0.231 46 R C 1.996 178.215 176.300 -0.135 0.000 1.119 46 R CA 0.967 56.977 56.100 -0.151 0.000 0.970 46 R CB -0.054 30.134 30.300 -0.187 0.000 0.864 46 R HN 0.233 nan 8.270 nan 0.000 0.440 47 M N 0.600 120.143 119.600 -0.094 0.000 2.175 47 M HA -0.105 4.173 4.480 -0.337 0.000 0.264 47 M C 1.844 178.176 176.300 0.053 0.000 1.063 47 M CA 1.460 56.763 55.300 0.004 0.000 1.119 47 M CB -0.605 32.030 32.600 0.058 0.000 1.377 47 M HN 0.051 nan 8.290 nan 0.000 0.415 48 E N 0.387 120.615 120.200 0.047 0.000 2.077 48 E HA -0.123 4.025 4.350 -0.337 0.000 0.193 48 E C 2.259 178.886 176.600 0.045 0.000 0.989 48 E CA 1.105 57.561 56.400 0.093 0.000 0.800 48 E CB -0.377 29.404 29.700 0.135 0.000 0.746 48 E HN 0.495 nan 8.360 nan 0.000 0.452 49 L N -0.006 121.193 121.223 -0.039 0.000 2.056 49 L HA -0.160 3.978 4.340 -0.337 0.000 0.207 49 L C 2.610 179.392 176.870 -0.146 0.000 1.078 49 L CA 0.764 55.517 54.840 -0.145 0.000 0.749 49 L CB -0.333 41.537 42.059 -0.314 0.000 0.901 49 L HN 0.145 nan 8.230 nan 0.000 0.433 50 M N 0.177 119.677 119.600 -0.166 0.000 2.108 50 M HA -0.192 4.085 4.480 -0.337 0.000 0.261 50 M C 2.318 178.366 176.300 -0.419 0.000 1.066 50 M CA 2.071 57.205 55.300 -0.277 0.000 1.107 50 M CB -0.592 31.861 32.600 -0.245 0.000 1.356 50 M HN 0.225 nan 8.290 nan 0.000 0.406 51 A N -0.553 122.129 122.820 -0.229 0.000 1.883 51 A HA -0.060 4.058 4.320 -0.337 0.000 0.217 51 A C 2.354 179.854 177.584 -0.141 0.000 1.186 51 A CA 2.362 54.314 52.037 -0.141 0.000 0.624 51 A CB -1.434 17.647 19.000 0.135 0.000 0.822 51 A HN 0.621 nan 8.150 nan 0.000 0.444 52 A N -0.366 122.415 122.820 -0.066 0.000 1.930 52 A HA -0.002 4.115 4.320 -0.337 0.000 0.217 52 A C 2.125 179.632 177.584 -0.128 0.000 1.175 52 A CA 1.347 53.356 52.037 -0.047 0.000 0.627 52 A CB -0.549 18.520 19.000 0.114 0.000 0.815 52 A HN 0.501 nan 8.150 nan 0.000 0.443 53 I N -0.447 120.031 120.570 -0.153 0.000 2.113 53 I HA -0.240 3.728 4.170 -0.337 0.000 0.238 53 I C 2.395 178.373 176.117 -0.230 0.000 1.070 53 I CA 1.404 62.608 61.300 -0.161 0.000 1.332 53 I CB -0.482 37.422 38.000 -0.161 0.000 1.044 53 I HN 0.155 nan 8.210 nan 0.000 0.402 54 V N 1.145 120.854 119.914 -0.341 0.000 2.282 54 V HA -0.351 3.566 4.120 -0.337 0.000 0.249 54 V C 2.703 178.458 176.094 -0.565 0.000 1.057 54 V CA 2.179 64.234 62.300 -0.409 0.000 1.032 54 V CB -1.160 30.360 31.823 -0.505 0.000 0.645 54 V HN 0.532 nan 8.190 nan 0.000 0.447 55 A N -0.288 122.198 122.820 -0.558 0.000 1.858 55 A HA -0.174 3.944 4.320 -0.337 0.000 0.216 55 A C 2.219 179.558 177.584 -0.409 0.000 1.190 55 A CA 1.998 53.668 52.037 -0.611 0.000 0.617 55 A CB -0.627 18.184 19.000 -0.316 0.000 0.827 55 A HN 0.492 nan 8.150 nan 0.000 0.443 56 L N -0.555 120.492 121.223 -0.294 0.000 2.042 56 L HA -0.220 3.917 4.340 -0.337 0.000 0.210 56 L C 2.522 179.305 176.870 -0.144 0.000 1.076 56 L CA 1.704 56.403 54.840 -0.235 0.000 0.749 56 L CB -0.593 41.375 42.059 -0.152 0.000 0.893 56 L HN 0.471 nan 8.230 nan 0.000 0.432 57 E N -0.035 120.081 120.200 -0.140 0.000 2.268 57 E HA -0.175 3.973 4.350 -0.337 0.000 0.195 57 E C 2.171 178.728 176.600 -0.072 0.000 0.995 57 E CA 0.832 57.187 56.400 -0.075 0.000 0.836 57 E CB -0.117 29.534 29.700 -0.083 0.000 0.763 57 E HN 0.514 nan 8.360 nan 0.000 0.491 58 A N 1.056 123.785 122.820 -0.151 0.000 2.119 58 A HA -0.036 4.081 4.320 -0.337 0.000 0.217 58 A C 1.167 178.744 177.584 -0.012 0.000 1.153 58 A CA 0.294 52.297 52.037 -0.057 0.000 0.692 58 A CB -0.274 18.686 19.000 -0.066 0.000 0.799 58 A HN 0.101 nan 8.150 nan 0.000 0.458 59 L N 0.949 122.139 121.223 -0.054 0.000 2.456 59 L HA 0.090 4.227 4.340 -0.337 0.000 0.277 59 L C 0.791 177.688 176.870 0.045 0.000 1.124 59 L CA -0.684 54.133 54.840 -0.040 0.000 0.880 59 L CB 0.595 42.561 42.059 -0.155 0.000 1.192 59 L HN 0.136 nan 8.230 nan 0.000 0.463 60 K N 2.420 122.830 120.400 0.017 0.000 2.439 60 K HA -0.002 4.116 4.320 -0.337 0.000 0.197 60 K C 0.552 177.172 176.600 0.034 0.000 1.041 60 K CA 0.505 56.807 56.287 0.025 0.000 0.970 60 K CB -0.114 32.393 32.500 0.012 0.000 0.773 60 K HN 0.644 nan 8.250 nan 0.000 0.479 61 E N -0.245 119.986 120.200 0.051 0.000 2.446 61 E HA 0.081 4.229 4.350 -0.337 0.000 0.276 61 E C -0.861 175.830 176.600 0.152 0.000 0.969 61 E CA -0.775 55.664 56.400 0.065 0.000 0.800 61 E CB 0.825 30.539 29.700 0.022 0.000 1.341 61 E HN 0.080 nan 8.360 nan 0.000 0.460 62 H N 0.681 119.761 119.070 0.017 0.000 2.975 62 H HA 0.246 4.599 4.556 -0.337 0.000 0.303 62 H C -1.006 174.403 175.328 0.134 0.000 1.023 62 H CA 0.283 56.354 56.048 0.038 0.000 1.473 62 H CB 0.169 29.893 29.762 -0.063 0.000 1.498 62 H HN 0.468 nan 8.280 nan 0.000 0.549 63 C N 4.062 123.270 119.300 -0.153 0.000 3.044 63 C HA 0.302 4.559 4.460 -0.337 0.000 0.315 63 C C -0.138 174.631 174.990 -0.368 0.000 1.320 63 C CA -0.903 57.945 59.018 -0.283 0.000 1.582 63 C CB 1.828 29.419 27.740 -0.248 0.000 2.039 63 C HN 0.799 nan 8.230 nan 0.000 0.466 64 E N 0.908 120.962 120.200 -0.243 0.000 2.115 64 E HA 0.485 4.633 4.350 -0.337 0.000 0.282 64 E C -1.178 175.300 176.600 -0.202 0.000 0.987 64 E CA -0.083 56.205 56.400 -0.186 0.000 0.797 64 E CB 1.213 30.849 29.700 -0.106 0.000 1.086 64 E HN 0.387 nan 8.360 nan 0.000 0.397 65 V N 4.894 124.659 119.914 -0.247 0.000 2.459 65 V HA 0.300 4.218 4.120 -0.337 0.000 0.295 65 V C -0.117 175.779 176.094 -0.330 0.000 1.029 65 V CA -0.833 61.280 62.300 -0.311 0.000 0.874 65 V CB 1.565 33.143 31.823 -0.408 0.000 0.985 65 V HN 0.599 nan 8.190 nan 0.000 0.438 66 I N 5.861 126.233 120.570 -0.330 0.000 2.337 66 I HA 0.381 4.348 4.170 -0.337 0.000 0.285 66 I C -0.273 175.561 176.117 -0.472 0.000 1.041 66 I CA -0.260 60.831 61.300 -0.349 0.000 1.199 66 I CB 1.172 39.014 38.000 -0.264 0.000 1.370 66 I HN 0.432 nan 8.210 nan 0.000 0.470 67 L N 4.781 125.664 121.223 -0.568 0.000 2.265 67 L HA 0.296 4.433 4.340 -0.337 0.000 0.288 67 L C 0.601 177.227 176.870 -0.405 0.000 1.058 67 L CA -0.071 54.409 54.840 -0.600 0.000 0.809 67 L CB 1.359 42.808 42.059 -1.015 0.000 1.179 67 L HN 0.518 nan 8.230 nan 0.000 0.429 68 S N 2.459 117.953 115.700 -0.343 0.000 2.498 68 S HA 0.597 4.865 4.470 -0.337 0.000 0.324 68 S C -0.497 174.145 174.600 0.071 0.000 1.071 68 S CA -0.353 57.768 58.200 -0.132 0.000 1.113 68 S CB 0.888 64.018 63.200 -0.116 0.000 0.976 68 S HN 0.651 nan 8.310 nan 0.000 0.462 69 T N 2.684 117.335 114.554 0.163 0.000 2.923 69 T HA 0.383 4.530 4.350 -0.337 0.000 0.311 69 T C -2.189 172.721 174.700 0.349 0.000 1.183 69 T CA -0.637 61.636 62.100 0.288 0.000 1.020 69 T CB 1.696 70.791 68.868 0.378 0.000 1.165 69 T HN 0.538 nan 8.240 nan 0.000 0.482 70 D N 2.413 123.013 120.400 0.333 0.000 2.472 70 D HA 0.473 4.911 4.640 -0.337 0.000 0.234 70 D C -1.200 175.235 176.300 0.225 0.000 1.088 70 D CA -0.082 54.078 54.000 0.266 0.000 0.882 70 D CB 0.681 41.603 40.800 0.204 0.000 1.037 70 D HN 0.423 nan 8.370 nan 0.000 0.520 71 S N 3.747 119.579 115.700 0.220 0.000 2.653 71 S HA 0.075 4.342 4.470 -0.337 0.000 0.268 71 S C 0.528 175.156 174.600 0.047 0.000 1.153 71 S CA -0.667 57.632 58.200 0.163 0.000 1.036 71 S CB 0.726 64.048 63.200 0.204 0.000 1.103 71 S HN 0.545 nan 8.310 nan 0.000 0.466 72 H N 4.018 123.073 119.070 -0.024 0.000 2.353 72 H HA -0.137 4.215 4.556 -0.339 0.000 0.300 72 H C 1.380 176.623 175.328 -0.142 0.000 1.090 72 H CA 2.365 58.340 56.048 -0.122 0.000 1.327 72 H CB -0.057 29.681 29.762 -0.039 0.000 1.383 72 H HN 0.840 nan 8.280 nan 0.000 0.508 73 Y N 1.302 121.576 120.300 -0.042 0.000 2.114 73 Y HA -0.214 4.133 4.550 -0.338 0.000 0.284 73 Y C 2.623 178.504 175.900 -0.032 0.000 1.143 73 Y CA 1.826 59.947 58.100 0.036 0.000 1.135 73 Y CB -0.622 37.979 38.460 0.235 0.000 0.980 73 Y HN -0.014 nan 8.280 nan 0.000 0.499 74 V N 1.177 121.086 119.914 -0.009 0.000 2.343 74 V HA -0.294 3.623 4.120 -0.337 0.000 0.247 74 V C 2.553 178.360 176.094 -0.478 0.000 1.051 74 V CA 2.255 64.511 62.300 -0.074 0.000 1.036 74 V CB -0.816 31.038 31.823 0.052 0.000 0.654 74 V HN 0.368 nan 8.190 nan 0.000 0.451 75 R N 0.221 120.178 120.500 -0.905 0.000 2.070 75 R HA -0.175 3.963 4.340 -0.337 0.000 0.233 75 R C 2.449 177.995 176.300 -1.256 0.000 1.137 75 R CA 1.504 56.569 56.100 -1.724 0.000 0.945 75 R CB -0.165 29.055 30.300 -1.800 0.000 0.845 75 R HN 0.313 nan 8.270 nan 0.000 0.430 76 K N -0.254 119.399 120.400 -1.245 0.000 2.097 76 K HA -0.067 4.050 4.320 -0.337 0.000 0.206 76 K C 2.034 177.624 176.600 -1.683 0.000 1.049 76 K CA 1.439 56.778 56.287 -1.579 0.000 0.933 76 K CB -0.605 30.627 32.500 -2.113 0.000 0.717 76 K HN 0.434 nan 8.250 nan 0.000 0.442 77 G N 1.760 109.793 108.800 -1.279 0.000 2.421 77 G HA2 -0.193 3.564 3.960 -0.337 0.000 0.216 77 G HA3 -0.193 3.564 3.960 -0.337 0.000 0.216 77 G C 1.554 175.917 174.900 -0.894 0.000 1.171 77 G CA 0.301 44.789 45.100 -1.019 0.000 0.775 77 G HN 0.101 nan 8.290 nan 0.000 0.543 78 I N 1.963 122.205 120.570 -0.546 0.000 2.252 78 I HA -0.108 3.860 4.170 -0.337 0.000 0.245 78 I C 3.083 178.927 176.117 -0.455 0.000 1.102 78 I CA 2.020 63.101 61.300 -0.365 0.000 1.385 78 I CB -1.249 36.580 38.000 -0.285 0.000 1.064 78 I HN 0.375 nan 8.210 nan 0.000 0.414 79 T N -3.179 111.055 114.554 -0.533 0.000 3.067 79 T HA -0.018 4.130 4.350 -0.337 0.000 0.261 79 T C 1.494 175.952 174.700 -0.403 0.000 1.110 79 T CA 0.871 62.749 62.100 -0.371 0.000 1.113 79 T CB 0.494 69.143 68.868 -0.364 0.000 0.917 79 T HN 0.454 nan 8.240 nan 0.000 0.499 80 E N -1.420 118.377 120.200 -0.672 0.000 3.701 80 E HA 0.099 4.246 4.350 -0.337 0.000 0.206 80 E C 1.250 177.488 176.600 -0.602 0.000 1.229 80 E CA -0.246 55.836 56.400 -0.530 0.000 1.573 80 E CB -0.099 29.297 29.700 -0.507 0.000 1.449 80 E HN 0.333 nan 8.360 nan 0.000 0.618 81 W N 1.689 122.423 121.300 -0.942 0.000 2.318 81 W HA -0.163 4.292 4.660 -0.340 0.000 0.313 81 W C 2.199 177.658 176.519 -1.768 0.000 1.221 81 W CA 0.325 56.816 57.345 -1.422 0.000 1.266 81 W CB -1.043 27.293 29.460 -1.874 0.000 1.150 81 W HN 0.239 nan 8.180 nan 0.000 0.496 82 I N 0.517 120.260 120.570 -1.378 0.000 2.248 82 I HA -0.322 3.645 4.170 -0.337 0.000 0.248 82 I C 2.080 177.839 176.117 -0.596 0.000 1.107 82 I CA 1.969 62.723 61.300 -0.911 0.000 1.373 82 I CB -1.046 36.582 38.000 -0.620 0.000 1.055 82 I HN 0.163 nan 8.210 nan 0.000 0.418 83 H N -0.058 118.775 119.070 -0.395 0.000 2.387 83 H HA -0.101 4.253 4.556 -0.336 0.000 0.299 83 H C 1.910 177.075 175.328 -0.272 0.000 1.090 83 H CA 1.408 57.300 56.048 -0.260 0.000 1.332 83 H CB -0.004 29.635 29.762 -0.205 0.000 1.386 83 H HN 0.371 nan 8.280 nan 0.000 0.516 84 N N -0.201 118.345 118.700 -0.257 0.000 2.300 84 N HA -0.127 4.411 4.740 -0.337 0.000 0.179 84 N C 1.379 176.767 175.510 -0.203 0.000 1.016 84 N CA 0.615 53.534 53.050 -0.219 0.000 0.876 84 N CB -0.033 38.317 38.487 -0.228 0.000 0.979 84 N HN 0.431 nan 8.380 nan 0.000 0.432 85 W N 2.229 123.255 121.300 -0.456 0.000 2.358 85 W HA 0.009 4.466 4.660 -0.338 0.000 0.303 85 W C 2.088 178.094 176.519 -0.855 0.000 1.208 85 W CA 0.517 57.445 57.345 -0.695 0.000 1.274 85 W CB -0.687 28.136 29.460 -1.060 0.000 1.138 85 W HN 0.126 nan 8.180 nan 0.000 0.515 86 K N 0.457 120.513 120.400 -0.574 0.000 2.026 86 K HA -0.156 3.961 4.320 -0.337 0.000 0.208 86 K C 1.916 178.416 176.600 -0.167 0.000 1.048 86 K CA 1.467 57.506 56.287 -0.414 0.000 0.929 86 K CB -0.383 32.022 32.500 -0.158 0.000 0.713 86 K HN 0.059 nan 8.250 nan 0.000 0.439 87 K N 0.614 120.941 120.400 -0.122 0.000 2.211 87 K HA -0.122 3.995 4.320 -0.337 0.000 0.204 87 K C 1.470 178.042 176.600 -0.045 0.000 1.047 87 K CA 1.116 57.367 56.287 -0.061 0.000 0.935 87 K CB -0.002 32.464 32.500 -0.057 0.000 0.728 87 K HN 0.101 nan 8.250 nan 0.000 0.452 88 R N -0.159 120.303 120.500 -0.063 0.000 2.515 88 R HA 0.108 4.245 4.340 -0.337 0.000 0.294 88 R C 0.462 176.764 176.300 0.002 0.000 1.021 88 R CA 0.275 56.360 56.100 -0.025 0.000 1.081 88 R CB 0.698 30.989 30.300 -0.014 0.000 1.263 88 R HN 0.252 nan 8.270 nan 0.000 0.557 89 G N 0.968 109.776 108.800 0.014 0.000 2.225 89 G HA2 -0.282 3.476 3.960 -0.337 0.000 0.267 89 G HA3 -0.282 3.476 3.960 -0.337 0.000 0.267 89 G C -0.196 174.855 174.900 0.252 0.000 1.024 89 G CA 0.282 45.458 45.100 0.127 0.000 0.784 89 G HN 0.620 nan 8.290 nan 0.000 0.507 90 W N -1.952 119.366 121.300 0.029 0.000 4.435 90 W HA -0.191 4.268 4.660 -0.336 0.000 0.351 90 W C 0.795 177.262 176.519 -0.086 0.000 1.319 90 W CA 1.246 58.569 57.345 -0.037 0.000 0.791 90 W CB -1.611 27.827 29.460 -0.038 0.000 2.419 90 W HN 0.544 nan 8.180 nan 0.000 1.406 91 K N 0.599 121.049 120.400 0.083 0.000 2.316 91 K HA 0.465 4.583 4.320 -0.337 0.000 0.251 91 K C 0.477 177.076 176.600 -0.001 0.000 0.934 91 K CA -1.217 55.091 56.287 0.035 0.000 0.802 91 K CB 2.131 34.657 32.500 0.042 0.000 1.171 91 K HN -0.056 nan 8.250 nan 0.000 0.426 92 K N 0.385 120.772 120.400 -0.021 0.000 2.399 92 K HA 0.461 4.578 4.320 -0.337 0.000 0.247 92 K C 0.918 177.510 176.600 -0.014 0.000 1.036 92 K CA -0.553 55.720 56.287 -0.024 0.000 0.977 92 K CB 0.494 32.967 32.500 -0.045 0.000 1.272 92 K HN 0.495 nan 8.250 nan 0.000 0.501 93 A N 1.026 123.836 122.820 -0.017 0.000 1.986 93 A HA -0.213 3.905 4.320 -0.337 0.000 0.220 93 A C 1.316 178.893 177.584 -0.013 0.000 1.171 93 A CA 2.201 54.229 52.037 -0.015 0.000 0.640 93 A CB -1.138 17.850 19.000 -0.019 0.000 0.811 93 A HN 0.881 nan 8.150 nan 0.000 0.451 94 D N -1.791 118.600 120.400 -0.015 0.000 2.324 94 D HA 0.109 4.547 4.640 -0.337 0.000 0.235 94 D C 0.506 176.800 176.300 -0.009 0.000 1.095 94 D CA 0.333 54.326 54.000 -0.012 0.000 0.871 94 D CB -0.411 40.380 40.800 -0.014 0.000 0.906 94 D HN 0.499 nan 8.370 nan 0.000 0.522 95 K N -1.304 119.092 120.400 -0.007 0.000 3.341 95 K HA -0.220 3.897 4.320 -0.337 0.000 0.305 95 K C -0.255 176.344 176.600 -0.001 0.000 1.270 95 K CA 0.911 57.197 56.287 -0.001 0.000 0.897 95 K CB -1.238 31.262 32.500 -0.000 0.000 1.264 95 K HN 0.328 nan 8.250 nan 0.000 0.468 96 K N 0.198 120.594 120.400 -0.007 0.000 2.139 96 K HA 0.393 4.510 4.320 -0.337 0.000 0.243 96 K C -2.657 173.939 176.600 -0.008 0.000 0.983 96 K CA -2.400 53.882 56.287 -0.008 0.000 0.890 96 K CB 1.017 33.507 32.500 -0.016 0.000 1.090 96 K HN -0.273 nan 8.250 nan 0.000 0.445 97 P HA -0.083 nan 4.420 nan 0.000 0.267 97 P C -0.536 176.742 177.300 -0.036 0.000 1.200 97 P CA -0.365 62.735 63.100 0.000 0.000 0.772 97 P CB 0.360 32.057 31.700 -0.006 0.000 0.855 98 V N 0.171 120.046 119.914 -0.066 0.000 2.872 98 V HA 0.101 4.019 4.120 -0.337 0.000 0.307 98 V C 0.550 176.565 176.094 -0.131 0.000 1.072 98 V CA -0.518 61.649 62.300 -0.221 0.000 1.148 98 V CB -0.149 31.313 31.823 -0.601 0.000 0.954 98 V HN 0.406 nan 8.190 nan 0.000 0.490 99 K N 3.627 123.964 120.400 -0.104 0.000 2.451 99 K HA 0.052 4.170 4.320 -0.337 0.000 0.280 99 K C 0.478 177.158 176.600 0.135 0.000 1.020 99 K CA 0.531 56.832 56.287 0.023 0.000 1.008 99 K CB -0.140 32.399 32.500 0.065 0.000 0.917 99 K HN 1.008 nan 8.250 nan 0.000 0.478 100 N N 1.612 120.392 118.700 0.133 0.000 2.776 100 N HA -0.207 4.331 4.740 -0.337 0.000 0.250 100 N C 0.704 176.339 175.510 0.208 0.000 1.112 100 N CA 0.852 54.003 53.050 0.168 0.000 0.733 100 N CB -1.705 36.925 38.487 0.238 0.000 1.097 100 N HN 0.444 nan 8.380 nan 0.000 0.558 101 V N 1.356 121.331 119.914 0.101 0.000 2.392 101 V HA -0.296 3.622 4.120 -0.337 0.000 0.249 101 V C 2.287 178.317 176.094 -0.107 0.000 1.059 101 V CA 2.858 65.151 62.300 -0.011 0.000 1.051 101 V CB -0.140 31.620 31.823 -0.105 0.000 0.658 101 V HN 0.502 nan 8.190 nan 0.000 0.455 102 D N -0.065 120.294 120.400 -0.069 0.000 2.104 102 D HA -0.259 4.178 4.640 -0.337 0.000 0.194 102 D C 2.010 178.267 176.300 -0.072 0.000 0.994 102 D CA 2.267 56.217 54.000 -0.084 0.000 0.830 102 D CB -0.745 40.024 40.800 -0.053 0.000 0.959 102 D HN 0.520 nan 8.370 nan 0.000 0.452 103 L N -1.603 119.584 121.223 -0.060 0.000 2.131 103 L HA 0.021 4.158 4.340 -0.337 0.000 0.206 103 L C 2.754 179.572 176.870 -0.087 0.000 1.087 103 L CA 0.608 55.382 54.840 -0.109 0.000 0.767 103 L CB -0.534 41.417 42.059 -0.180 0.000 0.917 103 L HN 0.046 nan 8.230 nan 0.000 0.441 104 W N 1.026 122.340 121.300 0.023 0.000 2.358 104 W HA -0.178 4.287 4.660 -0.325 0.000 0.303 104 W C 2.654 179.187 176.519 0.024 0.000 1.208 104 W CA 0.978 58.393 57.345 0.118 0.000 1.274 104 W CB 0.028 29.651 29.460 0.271 0.000 1.138 104 W HN -0.022 nan 8.180 nan 0.000 0.515 105 K N -0.092 120.308 120.400 0.001 0.000 2.097 105 K HA -0.149 3.968 4.320 -0.337 0.000 0.205 105 K C 2.042 178.642 176.600 0.000 0.000 1.050 105 K CA 1.174 57.390 56.287 -0.118 0.000 0.938 105 K CB -0.313 31.972 32.500 -0.357 0.000 0.718 105 K HN 0.058 nan 8.250 nan 0.000 0.442 106 R N 0.988 121.478 120.500 -0.015 0.000 2.096 106 R HA -0.131 4.007 4.340 -0.337 0.000 0.235 106 R C 2.255 178.574 176.300 0.031 0.000 1.127 106 R CA 1.002 57.097 56.100 -0.008 0.000 0.968 106 R CB -0.150 30.127 30.300 -0.038 0.000 0.861 106 R HN 0.089 nan 8.270 nan 0.000 0.440 107 L N 0.928 122.188 121.223 0.063 0.000 2.109 107 L HA -0.095 4.043 4.340 -0.337 0.000 0.207 107 L C 1.668 178.657 176.870 0.199 0.000 1.086 107 L CA 2.018 56.923 54.840 0.110 0.000 0.760 107 L CB -0.578 41.542 42.059 0.102 0.000 0.910 107 L HN 0.139 nan 8.230 nan 0.000 0.437 108 D N -0.393 120.164 120.400 0.261 0.000 2.117 108 D HA -0.154 4.283 4.640 -0.337 0.000 0.197 108 D C 2.145 178.555 176.300 0.183 0.000 0.987 108 D CA 1.347 55.516 54.000 0.283 0.000 0.829 108 D CB 0.045 41.053 40.800 0.347 0.000 0.961 108 D HN 0.434 nan 8.370 nan 0.000 0.460 109 A N 0.515 123.410 122.820 0.125 0.000 1.908 109 A HA -0.022 4.095 4.320 -0.337 0.000 0.218 109 A C 2.362 179.986 177.584 0.067 0.000 1.181 109 A CA 2.422 54.505 52.037 0.076 0.000 0.627 109 A CB -0.957 18.067 19.000 0.040 0.000 0.818 109 A HN 0.307 nan 8.150 nan 0.000 0.445 110 A N -0.394 122.472 122.820 0.076 0.000 1.898 110 A HA 0.042 4.160 4.320 -0.337 0.000 0.216 110 A C 2.165 179.827 177.584 0.130 0.000 1.181 110 A CA 1.332 53.417 52.037 0.081 0.000 0.620 110 A CB -0.579 18.453 19.000 0.054 0.000 0.819 110 A HN 0.458 nan 8.150 nan 0.000 0.442 111 L N -0.516 120.792 121.223 0.141 0.000 2.042 111 L HA -0.157 3.980 4.340 -0.337 0.000 0.210 111 L C 2.729 179.676 176.870 0.129 0.000 1.076 111 L CA 1.181 56.112 54.840 0.151 0.000 0.749 111 L CB -0.818 41.372 42.059 0.218 0.000 0.893 111 L HN 0.491 nan 8.230 nan 0.000 0.432 112 G N -0.455 108.411 108.800 0.109 0.000 2.535 112 G HA2 -0.210 3.548 3.960 -0.337 0.000 0.218 112 G HA3 -0.210 3.548 3.960 -0.337 0.000 0.218 112 G C 1.652 176.558 174.900 0.010 0.000 1.122 112 G CA 0.212 45.357 45.100 0.075 0.000 0.769 112 G HN 0.345 nan 8.290 nan 0.000 0.549 113 R N -0.651 119.807 120.500 -0.071 0.000 2.299 113 R HA 0.175 4.312 4.340 -0.337 0.000 0.197 113 R C 0.213 176.223 176.300 -0.484 0.000 0.971 113 R CA 0.317 56.239 56.100 -0.297 0.000 1.030 113 R CB 0.105 30.145 30.300 -0.434 0.000 0.932 113 R HN 0.422 nan 8.270 nan 0.000 0.477 114 H N -0.833 118.294 119.070 0.095 0.000 2.943 114 H HA 0.246 4.600 4.556 -0.338 0.000 0.323 114 H C -1.022 174.294 175.328 -0.020 0.000 1.296 114 H CA -0.960 55.065 56.048 -0.039 0.000 1.155 114 H CB 1.345 30.989 29.762 -0.196 0.000 1.882 114 H HN -0.230 nan 8.280 nan 0.000 0.553 115 K N 1.742 122.145 120.400 0.005 0.000 2.292 115 K HA 0.324 4.442 4.320 -0.337 0.000 0.270 115 K C -1.015 175.537 176.600 -0.079 0.000 1.062 115 K CA -0.482 55.810 56.287 0.009 0.000 0.916 115 K CB -0.008 32.494 32.500 0.004 0.000 1.166 115 K HN 0.234 nan 8.250 nan 0.000 0.458 116 I N 3.633 124.151 120.570 -0.086 0.000 2.428 116 I HA 0.256 4.224 4.170 -0.337 0.000 0.296 116 I C -0.030 175.958 176.117 -0.214 0.000 0.985 116 I CA -0.161 60.998 61.300 -0.235 0.000 1.260 116 I CB 1.468 39.270 38.000 -0.330 0.000 1.389 116 I HN 0.376 nan 8.210 nan 0.000 0.484 117 K N 6.180 126.386 120.400 -0.323 0.000 2.656 117 K HA 0.223 4.341 4.320 -0.337 0.000 0.241 117 K C -1.821 174.584 176.600 -0.325 0.000 0.967 117 K CA -0.477 55.681 56.287 -0.215 0.000 0.946 117 K CB 0.665 33.072 32.500 -0.155 0.000 1.164 117 K HN 0.488 nan 8.250 nan 0.000 0.459 118 W N 2.681 123.794 121.300 -0.311 0.000 2.238 118 W HA 0.210 4.664 4.660 -0.343 0.000 0.321 118 W C 0.474 176.578 176.519 -0.692 0.000 1.293 118 W CA -0.265 56.700 57.345 -0.633 0.000 1.204 118 W CB 0.809 29.703 29.460 -0.944 0.000 1.167 118 W HN 0.274 nan 8.180 nan 0.000 0.553 119 E N 2.994 122.931 120.200 -0.439 0.000 2.267 119 E HA 0.106 4.254 4.350 -0.337 0.000 0.248 119 E C -1.416 175.031 176.600 -0.256 0.000 0.899 119 E CA -0.727 55.502 56.400 -0.285 0.000 0.764 119 E CB 0.623 30.248 29.700 -0.125 0.000 1.227 119 E HN 0.358 nan 8.360 nan 0.000 0.421 120 W N 2.635 124.008 121.300 0.121 0.000 2.356 120 W HA 0.230 4.686 4.660 -0.341 0.000 0.311 120 W C 0.169 176.716 176.519 0.047 0.000 1.328 120 W CA -0.654 56.735 57.345 0.073 0.000 1.251 120 W CB 0.557 30.026 29.460 0.016 0.000 1.280 120 W HN 0.152 nan 8.180 nan 0.000 0.524 121 V N 4.599 124.652 119.914 0.232 0.000 2.509 121 V HA 0.215 4.133 4.120 -0.337 0.000 0.284 121 V C 0.251 176.385 176.094 0.067 0.000 1.047 121 V CA -1.181 61.139 62.300 0.034 0.000 0.952 121 V CB 1.253 32.999 31.823 -0.128 0.000 0.988 121 V HN 0.406 nan 8.190 nan 0.000 0.469 122 K N 3.772 124.193 120.400 0.036 0.000 2.432 122 K HA 0.569 4.687 4.320 -0.337 0.000 0.226 122 K C 0.242 176.868 176.600 0.043 0.000 1.057 122 K CA -0.040 56.280 56.287 0.056 0.000 1.034 122 K CB 1.184 33.731 32.500 0.078 0.000 1.561 122 K HN 1.069 nan 8.250 nan 0.000 0.492 123 G N 2.005 110.810 108.800 0.009 0.000 3.322 123 G HA2 -0.180 3.577 3.960 -0.337 0.000 0.686 123 G HA3 -0.180 3.577 3.960 -0.337 0.000 0.686 123 G C 0.044 175.018 174.900 0.123 0.000 1.015 123 G CA -0.910 44.201 45.100 0.018 0.000 0.826 123 G HN 0.646 nan 8.290 nan 0.000 0.538 124 H N 0.783 119.889 119.070 0.060 0.000 2.518 124 H HA 0.163 4.515 4.556 -0.340 0.000 0.289 124 H C 2.379 177.850 175.328 0.238 0.000 1.051 124 H CA 1.440 57.554 56.048 0.110 0.000 1.280 124 H CB -0.348 29.466 29.762 0.087 0.000 1.380 124 H HN 1.154 nan 8.280 nan 0.000 0.566 125 A N 0.487 123.491 122.820 0.306 0.000 2.553 125 A HA 0.356 4.474 4.320 -0.337 0.000 0.258 125 A C 1.619 179.348 177.584 0.242 0.000 1.069 125 A CA 0.897 53.064 52.037 0.218 0.000 0.767 125 A CB -0.639 18.446 19.000 0.142 0.000 0.997 125 A HN 0.620 nan 8.150 nan 0.000 0.512 126 G N 2.228 111.085 108.800 0.096 0.000 2.175 126 G HA2 -0.197 3.561 3.960 -0.337 0.000 0.244 126 G HA3 -0.197 3.561 3.960 -0.337 0.000 0.244 126 G C -0.045 174.667 174.900 -0.313 0.000 0.982 126 G CA 0.600 45.641 45.100 -0.099 0.000 0.641 126 G HN 1.248 nan 8.290 nan 0.000 0.527 127 H N 0.497 119.590 119.070 0.037 0.000 2.541 127 H HA 0.378 4.731 4.556 -0.337 0.000 0.246 127 H C -1.130 174.146 175.328 -0.087 0.000 1.341 127 H CA -1.212 54.837 56.048 0.000 0.000 1.469 127 H CB 1.497 31.296 29.762 0.062 0.000 1.472 127 H HN 0.163 nan 8.280 nan 0.000 0.503 128 P HA -0.232 nan 4.420 nan 0.000 0.215 128 P C 0.827 178.012 177.300 -0.193 0.000 1.157 128 P CA 1.359 64.397 63.100 -0.105 0.000 0.874 128 P CB 0.745 32.378 31.700 -0.112 0.000 0.790 129 E N 0.151 120.132 120.200 -0.366 0.000 2.085 129 E HA -0.182 3.965 4.350 -0.337 0.000 0.194 129 E C 1.976 178.372 176.600 -0.340 0.000 0.994 129 E CA 1.578 57.651 56.400 -0.544 0.000 0.801 129 E CB -1.042 27.771 29.700 -1.478 0.000 0.743 129 E HN 0.399 nan 8.360 nan 0.000 0.453 130 N N 0.298 118.830 118.700 -0.281 0.000 2.244 130 N HA -0.119 4.419 4.740 -0.337 0.000 0.183 130 N C 1.408 176.609 175.510 -0.515 0.000 1.016 130 N CA 1.071 53.909 53.050 -0.353 0.000 0.866 130 N CB 0.048 38.267 38.487 -0.448 0.000 0.980 130 N HN 0.226 nan 8.380 nan 0.000 0.430 131 E N 0.406 120.427 120.200 -0.298 0.000 2.106 131 E HA -0.087 4.060 4.350 -0.337 0.000 0.192 131 E C 1.842 178.411 176.600 -0.052 0.000 0.984 131 E CA 0.678 57.020 56.400 -0.097 0.000 0.806 131 E CB 0.033 29.735 29.700 0.004 0.000 0.750 131 E HN 0.326 nan 8.360 nan 0.000 0.458 132 R N 0.142 120.592 120.500 -0.083 0.000 2.096 132 R HA -0.089 4.049 4.340 -0.337 0.000 0.235 132 R C 2.434 178.726 176.300 -0.013 0.000 1.127 132 R CA 1.247 57.319 56.100 -0.047 0.000 0.968 132 R CB -0.348 29.909 30.300 -0.072 0.000 0.861 132 R HN 0.229 nan 8.270 nan 0.000 0.440 133 C N 0.393 119.683 119.300 -0.017 0.000 2.440 133 C HA -0.081 4.176 4.460 -0.337 0.000 0.278 133 C C 2.312 177.349 174.990 0.078 0.000 1.295 133 C CA 0.562 59.611 59.018 0.053 0.000 1.738 133 C CB -0.707 27.082 27.740 0.083 0.000 1.987 133 C HN 0.524 nan 8.230 nan 0.000 0.492 134 D N 0.870 121.316 120.400 0.077 0.000 2.097 134 D HA -0.131 4.307 4.640 -0.337 0.000 0.195 134 D C 2.139 178.494 176.300 0.090 0.000 0.989 134 D CA 1.418 55.504 54.000 0.144 0.000 0.827 134 D CB -0.235 40.714 40.800 0.248 0.000 0.966 134 D HN 0.377 nan 8.370 nan 0.000 0.456 135 E N -0.001 120.235 120.200 0.060 0.000 2.150 135 E HA -0.081 4.067 4.350 -0.337 0.000 0.193 135 E C 2.465 179.080 176.600 0.025 0.000 0.985 135 E CA 0.205 56.627 56.400 0.037 0.000 0.814 135 E CB -0.229 29.485 29.700 0.023 0.000 0.752 135 E HN 0.418 nan 8.360 nan 0.000 0.466 136 L N 0.456 121.695 121.223 0.026 0.000 2.046 136 L HA -0.156 3.981 4.340 -0.337 0.000 0.208 136 L C 2.493 179.365 176.870 0.002 0.000 1.077 136 L CA 1.169 56.017 54.840 0.013 0.000 0.747 136 L CB -0.421 41.657 42.059 0.031 0.000 0.896 136 L HN 0.065 nan 8.230 nan 0.000 0.432 137 A N -0.036 122.804 122.820 0.033 0.000 1.873 137 A HA -0.188 3.930 4.320 -0.337 0.000 0.215 137 A C 2.361 179.954 177.584 0.016 0.000 1.186 137 A CA 1.340 53.395 52.037 0.029 0.000 0.616 137 A CB -0.450 18.604 19.000 0.090 0.000 0.823 137 A HN 0.283 nan 8.150 nan 0.000 0.442 138 R N -0.522 119.996 120.500 0.029 0.000 2.081 138 R HA -0.106 4.031 4.340 -0.337 0.000 0.235 138 R C 2.456 178.757 176.300 0.003 0.000 1.131 138 R CA 1.217 57.329 56.100 0.021 0.000 0.960 138 R CB -0.466 29.851 30.300 0.028 0.000 0.856 138 R HN 0.521 nan 8.270 nan 0.000 0.436 139 A N 1.095 123.913 122.820 -0.004 0.000 1.933 139 A HA -0.120 3.997 4.320 -0.337 0.000 0.218 139 A C 2.336 179.900 177.584 -0.032 0.000 1.175 139 A CA 1.723 53.750 52.037 -0.016 0.000 0.628 139 A CB -0.554 18.434 19.000 -0.018 0.000 0.814 139 A HN 0.411 nan 8.150 nan 0.000 0.444 140 A N -0.219 122.570 122.820 -0.050 0.000 1.897 140 A HA 0.242 4.359 4.320 -0.337 0.000 0.215 140 A C 2.473 180.025 177.584 -0.054 0.000 1.181 140 A CA 1.791 53.779 52.037 -0.081 0.000 0.620 140 A CB -0.990 17.919 19.000 -0.151 0.000 0.821 140 A HN 1.078 nan 8.150 nan 0.000 0.443 141 A N -0.608 122.197 122.820 -0.024 0.000 2.024 141 A HA -0.097 4.021 4.320 -0.337 0.000 0.220 141 A C 2.113 179.695 177.584 -0.003 0.000 1.164 141 A CA 1.728 53.766 52.037 0.002 0.000 0.643 141 A CB -0.553 18.457 19.000 0.017 0.000 0.806 141 A HN 0.545 nan 8.150 nan 0.000 0.451 142 M N -1.069 118.525 119.600 -0.010 0.000 2.558 142 M HA 0.033 4.310 4.480 -0.337 0.000 0.255 142 M C -0.387 175.904 176.300 -0.015 0.000 1.113 142 M CA 0.604 55.899 55.300 -0.009 0.000 1.097 142 M CB 0.015 32.611 32.600 -0.007 0.000 1.426 142 M HN 0.391 nan 8.290 nan 0.000 0.488 143 N N 0.264 118.948 118.700 -0.026 0.000 2.703 143 N HA 0.198 4.736 4.740 -0.337 0.000 0.283 143 N C -2.655 172.825 175.510 -0.049 0.000 1.851 143 N CA -0.952 52.078 53.050 -0.033 0.000 0.826 143 N CB 0.480 38.946 38.487 -0.036 0.000 1.239 143 N HN 0.043 nan 8.380 nan 0.000 0.495 144 P HA 0.072 nan 4.420 nan 0.000 0.269 144 P C 0.233 177.488 177.300 -0.075 0.000 1.209 144 P CA 0.150 63.211 63.100 -0.064 0.000 0.776 144 P CB 1.374 33.061 31.700 -0.021 0.000 0.876 145 T N -1.561 112.919 114.554 -0.123 0.000 3.080 145 T HA 0.290 4.438 4.350 -0.337 0.000 0.280 145 T C 0.504 175.130 174.700 -0.123 0.000 0.926 145 T CA -0.180 61.859 62.100 -0.103 0.000 0.883 145 T CB -0.155 68.653 68.868 -0.100 0.000 1.194 145 T HN 0.212 nan 8.240 nan 0.000 0.541 146 L N 0.663 121.760 121.223 -0.210 0.000 2.286 146 L HA 0.739 4.877 4.340 -0.337 0.000 0.265 146 L C -0.524 176.328 176.870 -0.030 0.000 1.012 146 L CA -1.239 53.478 54.840 -0.205 0.000 0.818 146 L CB 2.003 43.751 42.059 -0.519 0.000 1.337 146 L HN 0.042 nan 8.230 nan 0.000 0.438 147 E N 0.338 120.601 120.200 0.104 0.000 2.187 147 E HA 0.143 4.291 4.350 -0.337 0.000 0.268 147 E C -1.366 175.447 176.600 0.356 0.000 0.896 147 E CA -0.636 55.889 56.400 0.208 0.000 0.766 147 E CB 2.175 31.949 29.700 0.124 0.000 1.142 147 E HN 0.368 nan 8.360 nan 0.000 0.408 148 D N 2.652 123.276 120.400 0.374 0.000 2.483 148 D HA -0.008 4.430 4.640 -0.337 0.000 0.220 148 D C 0.970 177.371 176.300 0.168 0.000 1.173 148 D CA 0.188 54.319 54.000 0.218 0.000 0.964 148 D CB 0.535 41.325 40.800 -0.016 0.000 1.046 148 D HN 0.400 nan 8.370 nan 0.000 0.517 149 T N 1.362 116.001 114.554 0.142 0.000 2.849 149 T HA -0.117 4.031 4.350 -0.337 0.000 0.270 149 T C 1.762 176.498 174.700 0.061 0.000 1.066 149 T CA 1.848 64.002 62.100 0.090 0.000 1.130 149 T CB -0.140 68.771 68.868 0.072 0.000 0.864 149 T HN 0.463 nan 8.240 nan 0.000 0.481 150 G N -1.163 107.673 108.800 0.059 0.000 2.484 150 G HA2 0.035 3.793 3.960 -0.337 0.000 0.218 150 G HA3 0.035 3.793 3.960 -0.337 0.000 0.218 150 G C 0.556 175.492 174.900 0.061 0.000 1.130 150 G CA 0.150 45.271 45.100 0.035 0.000 0.784 150 G HN 0.646 nan 8.290 nan 0.000 0.543 151 Y N 0.000 120.278 120.300 -0.036 0.000 2.660 151 Y HA 0.000 4.350 4.550 -0.334 0.000 0.201 151 Y CA 0.000 58.080 58.100 -0.034 0.000 1.940 151 Y CB 0.000 38.433 38.460 -0.045 0.000 1.050 151 Y HN 0.000 nan 8.280 nan 0.000 0.758