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 1p7g_1_J DATA FIRST_RESID 12 DATA SEQUENCE SVTTKRYTLP PLPYAYNALE PYISAEIXQL HHQKHHQGYV NGANAALEKL DATA SEQUENCE EKFRKGEAQI DIRAVLRDLS FHLNGHILHS IFWPNXAPPG KGGGKPGGKI DATA SEQUENCE ADLINKFFGS FEKFKEEFSQ AAKNVEGVGW AILVYEPLEE QLLILQIEKH DATA SEQUENCE NLXHAADAQV LLALDVWEHA YYLQYKNDRG SYVDNWWNVV NWDDVERRLQ DATA SEQUENCE KALNGQIALK L 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.597 174.600 -0.004 0.000 1.055 12 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 12 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 13 V N 0.940 120.853 119.914 -0.001 0.000 2.680 13 V HA 0.853 4.974 4.120 0.000 0.000 0.309 13 V C -0.686 175.414 176.094 0.010 0.000 1.052 13 V CA -0.298 62.005 62.300 0.006 0.000 0.908 13 V CB 2.078 33.906 31.823 0.008 0.000 1.001 13 V HN 1.094 nan 8.190 nan 0.000 0.431 14 T N 2.397 116.959 114.554 0.014 0.000 2.928 14 T HA 0.646 4.996 4.350 0.000 0.000 0.296 14 T C -0.455 174.256 174.700 0.018 0.000 1.000 14 T CA -0.608 61.498 62.100 0.011 0.000 0.989 14 T CB 1.672 70.543 68.868 0.005 0.000 1.005 14 T HN 0.926 nan 8.240 nan 0.000 0.442 15 T N 0.528 115.091 114.554 0.016 0.000 2.893 15 T HA 0.658 5.008 4.350 0.000 0.000 0.293 15 T C -0.919 173.776 174.700 -0.008 0.000 1.027 15 T CA -1.214 60.900 62.100 0.022 0.000 0.988 15 T CB 1.619 70.517 68.868 0.051 0.000 1.043 15 T HN 0.268 nan 8.240 nan 0.000 0.461 16 K N 2.212 122.590 120.400 -0.037 0.000 2.118 16 K HA 0.536 4.856 4.320 0.000 0.000 0.267 16 K C -0.022 176.456 176.600 -0.204 0.000 0.991 16 K CA -0.921 55.290 56.287 -0.127 0.000 0.916 16 K CB 1.085 33.478 32.500 -0.178 0.000 1.041 16 K HN 0.484 nan 8.250 nan 0.000 0.455 17 R N 1.318 121.675 120.500 -0.237 0.000 2.720 17 R HA 0.398 4.738 4.340 0.000 0.000 0.272 17 R C -0.414 175.643 176.300 -0.406 0.000 0.991 17 R CA -0.797 55.181 56.100 -0.203 0.000 1.010 17 R CB 0.571 30.834 30.300 -0.062 0.000 1.141 17 R HN 0.490 nan 8.270 nan 0.000 0.494 18 Y N -0.601 119.684 120.300 -0.024 0.000 2.457 18 Y HA 0.411 4.961 4.550 0.000 0.000 0.333 18 Y C 0.945 176.773 175.900 -0.120 0.000 1.119 18 Y CA -0.496 57.577 58.100 -0.045 0.000 1.143 18 Y CB 1.856 40.225 38.460 -0.151 0.000 1.230 18 Y HN 0.560 nan 8.280 nan 0.000 0.469 19 T N -0.260 114.329 114.554 0.058 0.000 2.906 19 T HA 0.508 4.859 4.350 0.000 0.000 0.295 19 T C -1.242 173.466 174.700 0.014 0.000 1.061 19 T CA -0.971 61.125 62.100 -0.006 0.000 1.000 19 T CB 1.370 70.244 68.868 0.010 0.000 1.103 19 T HN 0.517 nan 8.240 nan 0.000 0.486 20 L N 4.650 125.819 121.223 -0.090 0.000 2.433 20 L HA 0.399 4.739 4.340 0.000 0.000 0.275 20 L C -1.911 174.958 176.870 -0.001 0.000 1.128 20 L CA -1.252 53.488 54.840 -0.166 0.000 0.875 20 L CB 0.036 41.909 42.059 -0.310 0.000 1.171 20 L HN 0.555 nan 8.230 nan 0.000 0.463 21 P HA 0.321 nan 4.420 nan 0.000 0.274 21 P C -2.780 174.646 177.300 0.210 0.000 1.231 21 P CA -1.367 61.845 63.100 0.187 0.000 0.790 21 P CB 0.261 32.131 31.700 0.283 0.000 0.951 22 P HA 0.277 nan 4.420 nan 0.000 0.276 22 P C -0.009 177.143 177.300 -0.247 0.000 1.252 22 P CA -0.416 62.653 63.100 -0.051 0.000 0.802 22 P CB 0.531 32.173 31.700 -0.097 0.000 1.035 23 L N 2.989 123.828 121.223 -0.640 0.000 2.452 23 L HA 0.143 4.483 4.340 0.000 0.000 0.267 23 L C -1.288 175.165 176.870 -0.694 0.000 1.188 23 L CA -1.234 53.084 54.840 -0.870 0.000 0.821 23 L CB 0.347 41.711 42.059 -1.158 0.000 1.102 23 L HN 0.342 nan 8.230 nan 0.000 0.470 24 P HA 0.043 nan 4.420 nan 0.000 0.249 24 P C -1.522 175.513 177.300 -0.442 0.000 1.229 24 P CA 0.573 63.356 63.100 -0.528 0.000 0.788 24 P CB 0.172 31.679 31.700 -0.322 0.000 1.072 25 Y N -4.223 115.978 120.300 -0.166 0.000 2.750 25 Y HA 0.709 5.259 4.550 0.000 0.000 0.335 25 Y C -0.373 175.390 175.900 -0.229 0.000 1.252 25 Y CA -2.994 55.018 58.100 -0.147 0.000 1.064 25 Y CB -0.022 38.389 38.460 -0.081 0.000 1.321 25 Y HN -0.251 nan 8.280 nan 0.000 0.451 26 A N 0.140 122.999 122.820 0.065 0.000 2.429 26 A HA 0.229 4.550 4.320 0.000 0.000 0.242 26 A C -0.033 177.576 177.584 0.043 0.000 1.088 26 A CA -0.091 51.915 52.037 -0.052 0.000 0.784 26 A CB -0.317 18.689 19.000 0.009 0.000 1.038 26 A HN 0.806 nan 8.150 nan 0.000 0.501 27 Y N 0.589 120.916 120.300 0.046 0.000 2.483 27 Y HA -0.130 4.420 4.550 0.000 0.000 0.291 27 Y C 2.021 177.974 175.900 0.089 0.000 1.143 27 Y CA 1.759 59.893 58.100 0.058 0.000 1.289 27 Y CB -0.180 38.295 38.460 0.025 0.000 0.983 27 Y HN 0.815 nan 8.280 nan 0.000 0.556 28 N N -0.738 118.088 118.700 0.208 0.000 2.214 28 N HA 0.165 4.905 4.740 0.000 0.000 0.214 28 N C 1.251 176.813 175.510 0.087 0.000 1.132 28 N CA 0.649 53.782 53.050 0.138 0.000 0.856 28 N CB -0.319 38.229 38.487 0.103 0.000 1.020 28 N HN 0.101 nan 8.380 nan 0.000 0.509 29 A N 0.533 123.398 122.820 0.075 0.000 2.121 29 A HA 0.114 4.435 4.320 0.000 0.000 0.218 29 A C 1.813 179.352 177.584 -0.075 0.000 1.154 29 A CA 0.583 52.612 52.037 -0.013 0.000 0.679 29 A CB -0.345 18.636 19.000 -0.032 0.000 0.795 29 A HN 0.326 nan 8.150 nan 0.000 0.458 30 L N -0.380 120.823 121.223 -0.032 0.000 2.667 30 L HA 0.162 4.502 4.340 0.000 0.000 0.232 30 L C 0.115 177.086 176.870 0.168 0.000 1.138 30 L CA -0.264 54.599 54.840 0.039 0.000 0.921 30 L CB -0.160 41.919 42.059 0.033 0.000 1.180 30 L HN 0.359 nan 8.230 nan 0.000 0.487 31 E N 2.085 122.338 120.200 0.088 0.000 2.392 31 E HA 0.041 4.391 4.350 0.000 0.000 0.259 31 E C -1.430 175.091 176.600 -0.132 0.000 1.108 31 E CA -1.339 55.070 56.400 0.016 0.000 0.916 31 E CB 0.656 30.363 29.700 0.012 0.000 0.989 31 E HN -0.021 nan 8.360 nan 0.000 0.432 32 P HA -0.037 nan 4.420 nan 0.000 0.255 32 P C 0.046 177.215 177.300 -0.219 0.000 1.301 32 P CA 0.624 63.555 63.100 -0.282 0.000 0.817 32 P CB 0.137 31.659 31.700 -0.297 0.000 1.259 33 Y N 0.873 121.272 120.300 0.166 0.000 2.220 33 Y HA 0.106 4.656 4.550 0.000 0.000 0.291 33 Y C 1.646 177.794 175.900 0.413 0.000 1.129 33 Y CA 0.700 58.967 58.100 0.277 0.000 1.161 33 Y CB -0.320 38.261 38.460 0.201 0.000 0.997 33 Y HN -0.142 nan 8.280 nan 0.000 0.522 34 I N 0.195 121.042 120.570 0.462 0.000 2.478 34 I HA 0.221 4.391 4.170 0.000 0.000 0.287 34 I C -0.157 176.142 176.117 0.302 0.000 1.042 34 I CA -1.068 60.513 61.300 0.468 0.000 1.067 34 I CB 1.752 40.067 38.000 0.525 0.000 1.233 34 I HN -0.074 nan 8.210 nan 0.000 0.431 35 S N 4.345 120.193 115.700 0.246 0.000 2.580 35 S HA 0.309 4.779 4.470 0.000 0.000 0.266 35 S C 1.261 175.967 174.600 0.176 0.000 1.354 35 S CA 0.132 58.428 58.200 0.160 0.000 1.008 35 S CB 1.518 64.782 63.200 0.107 0.000 0.898 35 S HN 0.751 nan 8.310 nan 0.000 0.555 36 A N 0.758 123.657 122.820 0.131 0.000 1.898 36 A HA -0.051 4.269 4.320 0.000 0.000 0.216 36 A C 2.167 179.798 177.584 0.079 0.000 1.181 36 A CA 1.553 53.671 52.037 0.135 0.000 0.620 36 A CB -1.242 17.825 19.000 0.111 0.000 0.819 36 A HN 1.040 nan 8.150 nan 0.000 0.442 37 E N -0.145 120.091 120.200 0.060 0.000 2.085 37 E HA -0.130 4.220 4.350 0.000 0.000 0.194 37 E C 0.745 177.386 176.600 0.068 0.000 0.994 37 E CA 0.546 56.964 56.400 0.030 0.000 0.801 37 E CB -0.248 29.473 29.700 0.035 0.000 0.743 37 E HN 0.640 nan 8.360 nan 0.000 0.453 41 L N 1.275 122.482 121.223 -0.028 0.000 2.027 41 L HA -0.119 4.221 4.340 0.000 0.000 0.206 41 L C 2.148 179.124 176.870 0.177 0.000 1.074 41 L CA 2.348 57.200 54.840 0.020 0.000 0.745 41 L CB -1.469 40.622 42.059 0.053 0.000 0.898 41 L HN 0.444 nan 8.230 nan 0.000 0.433 42 H N -1.938 117.292 119.070 0.266 0.000 2.387 42 H HA -0.189 4.367 4.556 0.000 0.000 0.299 42 H C 2.357 178.027 175.328 0.571 0.000 1.090 42 H CA 1.487 57.815 56.048 0.467 0.000 1.332 42 H CB 0.432 30.592 29.762 0.663 0.000 1.386 42 H HN 0.358 nan 8.280 nan 0.000 0.516 43 H N 0.198 119.517 119.070 0.415 0.000 2.320 43 H HA -0.008 4.548 4.556 0.000 0.000 0.309 43 H C 1.987 177.415 175.328 0.166 0.000 1.057 43 H CA 0.867 57.098 56.048 0.306 0.000 1.374 43 H CB 0.384 30.146 29.762 0.001 0.000 1.421 43 H HN 0.427 nan 8.280 nan 0.000 0.532 44 Q N -0.055 119.805 119.800 0.100 0.000 2.230 44 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 44 Q C 1.873 177.803 176.000 -0.117 0.000 0.963 44 Q CA 0.812 56.597 55.803 -0.030 0.000 0.866 44 Q CB 0.482 29.232 28.738 0.021 0.000 0.931 44 Q HN 0.278 nan 8.270 nan 0.000 0.452 45 K N -0.607 119.710 120.400 -0.138 0.000 2.218 45 K HA 0.056 4.376 4.320 0.000 0.000 0.214 45 K C 1.933 178.324 176.600 -0.348 0.000 1.033 45 K CA 0.703 56.826 56.287 -0.274 0.000 0.949 45 K CB -0.560 31.700 32.500 -0.399 0.000 0.993 45 K HN 0.204 nan 8.250 nan 0.000 0.464 46 H N 0.394 119.349 119.070 -0.190 0.000 2.293 46 H HA -0.107 4.449 4.556 0.000 0.000 0.300 46 H C 2.229 177.208 175.328 -0.581 0.000 1.082 46 H CA 1.721 57.529 56.048 -0.401 0.000 1.308 46 H CB -0.419 29.103 29.762 -0.400 0.000 1.375 46 H HN 0.455 nan 8.280 nan 0.000 0.495 47 H N 0.345 119.267 119.070 -0.247 0.000 2.353 47 H HA -0.168 4.388 4.556 0.000 0.000 0.300 47 H C 2.457 177.641 175.328 -0.240 0.000 1.090 47 H CA 1.235 57.141 56.048 -0.236 0.000 1.327 47 H CB 0.422 30.230 29.762 0.077 0.000 1.383 47 H HN 0.168 nan 8.280 nan 0.000 0.508 48 Q N 0.573 120.251 119.800 -0.203 0.000 2.135 48 Q HA -0.087 4.253 4.340 0.000 0.000 0.204 48 Q C 2.459 178.315 176.000 -0.241 0.000 0.981 48 Q CA 1.749 57.400 55.803 -0.254 0.000 0.856 48 Q CB -0.758 27.844 28.738 -0.227 0.000 0.902 48 Q HN 0.575 nan 8.270 nan 0.000 0.425 49 G N -1.075 107.529 108.800 -0.327 0.000 2.418 49 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 49 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 49 G C 0.799 175.554 174.900 -0.243 0.000 1.158 49 G CA 1.034 45.943 45.100 -0.319 0.000 0.771 49 G HN 0.438 nan 8.290 nan 0.000 0.545 50 Y N 0.413 120.744 120.300 0.052 0.000 2.373 50 Y HA 0.064 4.614 4.550 0.000 0.000 0.293 50 Y C 2.867 178.721 175.900 -0.076 0.000 1.129 50 Y CA -0.192 57.979 58.100 0.117 0.000 1.226 50 Y CB -0.814 37.659 38.460 0.021 0.000 1.000 50 Y HN 0.046 nan 8.280 nan 0.000 0.549 51 V N 0.573 120.451 119.914 -0.061 0.000 2.307 51 V HA -0.279 3.841 4.120 0.000 0.000 0.245 51 V C 1.989 177.978 176.094 -0.174 0.000 1.045 51 V CA 2.003 64.151 62.300 -0.254 0.000 1.024 51 V CB -0.549 31.085 31.823 -0.315 0.000 0.651 51 V HN 0.403 nan 8.190 nan 0.000 0.449 52 N N 1.068 119.666 118.700 -0.169 0.000 2.084 52 N HA -0.124 4.616 4.740 0.000 0.000 0.190 52 N C 1.934 177.321 175.510 -0.206 0.000 1.030 52 N CA 1.716 54.675 53.050 -0.153 0.000 0.849 52 N CB -0.966 37.433 38.487 -0.146 0.000 1.012 52 N HN 0.500 nan 8.380 nan 0.000 0.423 53 G N 0.790 109.346 108.800 -0.407 0.000 2.476 53 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 53 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 53 G C 1.679 176.394 174.900 -0.308 0.000 1.164 53 G CA 1.523 46.121 45.100 -0.837 0.000 0.768 53 G HN 0.478 nan 8.290 nan 0.000 0.560 54 A N 1.161 123.915 122.820 -0.110 0.000 1.877 54 A HA -0.120 4.200 4.320 0.000 0.000 0.216 54 A C 2.312 179.922 177.584 0.043 0.000 1.186 54 A CA 1.982 54.022 52.037 0.004 0.000 0.620 54 A CB -0.479 18.425 19.000 -0.159 0.000 0.822 54 A HN 0.367 nan 8.150 nan 0.000 0.443 55 N N 0.416 119.139 118.700 0.039 0.000 2.142 55 N HA -0.094 4.646 4.740 0.000 0.000 0.186 55 N C 1.895 177.431 175.510 0.043 0.000 1.023 55 N CA 1.514 54.612 53.050 0.080 0.000 0.852 55 N CB -0.619 37.896 38.487 0.046 0.000 0.998 55 N HN 0.467 nan 8.380 nan 0.000 0.424 56 A N 0.963 123.783 122.820 -0.001 0.000 1.940 56 A HA -0.014 4.306 4.320 0.000 0.000 0.219 56 A C 2.326 179.934 177.584 0.041 0.000 1.176 56 A CA 1.942 53.983 52.037 0.006 0.000 0.631 56 A CB -0.660 18.325 19.000 -0.026 0.000 0.814 56 A HN 0.332 nan 8.150 nan 0.000 0.446 57 A N -0.582 122.276 122.820 0.063 0.000 1.968 57 A HA 0.119 4.440 4.320 0.000 0.000 0.217 57 A C 2.108 179.743 177.584 0.085 0.000 1.169 57 A CA 1.154 53.242 52.037 0.085 0.000 0.638 57 A CB -0.448 18.625 19.000 0.120 0.000 0.812 57 A HN 0.455 nan 8.150 nan 0.000 0.446 58 L N -0.796 120.486 121.223 0.097 0.000 2.093 58 L HA -0.158 4.183 4.340 0.000 0.000 0.208 58 L C 2.621 179.543 176.870 0.087 0.000 1.085 58 L CA 1.557 56.462 54.840 0.108 0.000 0.755 58 L CB -0.348 41.797 42.059 0.142 0.000 0.904 58 L HN 0.397 nan 8.230 nan 0.000 0.435 59 E N 0.856 121.098 120.200 0.070 0.000 2.110 59 E HA -0.199 4.151 4.350 0.000 0.000 0.193 59 E C 2.037 178.678 176.600 0.068 0.000 0.988 59 E CA 1.463 57.898 56.400 0.059 0.000 0.804 59 E CB 0.071 29.796 29.700 0.042 0.000 0.745 59 E HN 0.297 nan 8.360 nan 0.000 0.458 60 K N -0.286 120.155 120.400 0.068 0.000 2.057 60 K HA -0.044 4.276 4.320 0.000 0.000 0.206 60 K C 2.289 178.954 176.600 0.108 0.000 1.050 60 K CA 1.226 57.557 56.287 0.073 0.000 0.935 60 K CB -0.186 32.343 32.500 0.050 0.000 0.715 60 K HN 0.143 nan 8.250 nan 0.000 0.439 61 L N 1.151 122.437 121.223 0.104 0.000 2.017 61 L HA -0.202 4.138 4.340 0.000 0.000 0.208 61 L C 2.677 179.662 176.870 0.192 0.000 1.073 61 L CA 1.307 56.237 54.840 0.151 0.000 0.745 61 L CB -0.388 41.742 42.059 0.118 0.000 0.894 61 L HN 0.300 nan 8.230 nan 0.000 0.432 62 E N 0.735 121.012 120.200 0.128 0.000 2.033 62 E HA -0.306 4.045 4.350 0.000 0.000 0.199 62 E C 2.157 178.815 176.600 0.096 0.000 1.011 62 E CA 1.816 58.275 56.400 0.098 0.000 0.815 62 E CB 0.024 29.766 29.700 0.069 0.000 0.755 62 E HN 0.348 nan 8.360 nan 0.000 0.451 63 K N -0.371 120.089 120.400 0.099 0.000 2.063 63 K HA -0.186 4.134 4.320 0.000 0.000 0.208 63 K C 2.120 178.785 176.600 0.108 0.000 1.048 63 K CA 1.512 57.850 56.287 0.085 0.000 0.928 63 K CB -0.419 32.131 32.500 0.082 0.000 0.713 63 K HN 0.208 nan 8.250 nan 0.000 0.442 64 F N 2.201 122.163 119.950 0.020 0.000 2.126 64 F HA -0.188 4.339 4.527 0.000 0.000 0.299 64 F C 1.984 177.795 175.800 0.018 0.000 1.096 64 F CA 1.487 59.499 58.000 0.019 0.000 1.255 64 F CB -0.043 38.971 39.000 0.023 0.000 0.997 64 F HN -0.140 nan 8.300 nan 0.000 0.479 65 R N 0.206 120.694 120.500 -0.020 0.000 2.148 65 R HA -0.087 4.253 4.340 0.000 0.000 0.227 65 R C 2.012 178.232 176.300 -0.134 0.000 1.103 65 R CA 1.420 57.447 56.100 -0.123 0.000 0.983 65 R CB -0.237 30.084 30.300 0.034 0.000 0.874 65 R HN 0.327 nan 8.270 nan 0.000 0.451 66 K N -1.105 119.248 120.400 -0.079 0.000 2.314 66 K HA 0.095 4.415 4.320 0.000 0.000 0.198 66 K C 1.030 177.577 176.600 -0.089 0.000 1.045 66 K CA 0.764 57.013 56.287 -0.063 0.000 0.988 66 K CB 0.700 33.187 32.500 -0.022 0.000 0.783 66 K HN 0.355 nan 8.250 nan 0.000 0.484 67 G N 1.452 110.177 108.800 -0.124 0.000 2.184 67 G HA2 -0.229 3.731 3.960 0.000 0.000 0.206 67 G HA3 -0.229 3.731 3.960 0.000 0.000 0.206 67 G C 0.466 175.337 174.900 -0.048 0.000 0.995 67 G CA 0.078 45.106 45.100 -0.120 0.000 0.651 67 G HN 0.326 nan 8.290 nan 0.000 0.511 68 E N 0.182 120.372 120.200 -0.017 0.000 2.418 68 E HA 0.423 4.773 4.350 0.000 0.000 0.197 68 E C 1.189 177.813 176.600 0.039 0.000 1.026 68 E CA 0.894 57.302 56.400 0.013 0.000 0.862 68 E CB 0.147 29.859 29.700 0.020 0.000 0.799 68 E HN 1.088 nan 8.360 nan 0.000 0.518 69 A N -0.245 122.616 122.820 0.069 0.000 2.540 69 A HA 0.350 4.670 4.320 0.000 0.000 0.291 69 A C -1.129 176.582 177.584 0.212 0.000 1.083 69 A CA -0.901 51.202 52.037 0.111 0.000 0.650 69 A CB 1.159 20.223 19.000 0.107 0.000 1.292 69 A HN -0.124 nan 8.150 nan 0.000 0.435 70 Q N -0.498 119.423 119.800 0.202 0.000 2.173 70 Q HA 0.744 5.084 4.340 0.000 0.000 0.186 70 Q C -0.961 175.151 176.000 0.187 0.000 1.018 70 Q CA -0.404 55.562 55.803 0.272 0.000 1.064 70 Q CB 1.816 30.638 28.738 0.140 0.000 1.130 70 Q HN 0.771 nan 8.270 nan 0.000 0.553 71 I N 0.272 120.830 120.570 -0.021 0.000 2.753 71 I HA 0.063 4.233 4.170 0.000 0.000 0.291 71 I C -1.550 174.435 176.117 -0.220 0.000 1.425 71 I CA -0.356 60.809 61.300 -0.226 0.000 1.039 71 I CB 2.231 39.855 38.000 -0.626 0.000 1.349 71 I HN 0.454 nan 8.210 nan 0.000 0.430 72 D N 7.183 127.502 120.400 -0.135 0.000 2.453 72 D HA 0.096 4.736 4.640 0.000 0.000 0.223 72 D C 0.994 177.218 176.300 -0.127 0.000 1.183 72 D CA -0.146 53.794 54.000 -0.099 0.000 0.933 72 D CB 0.888 41.657 40.800 -0.051 0.000 1.038 72 D HN 0.542 nan 8.370 nan 0.000 0.513 73 I N 4.307 124.773 120.570 -0.173 0.000 2.248 73 I HA -0.226 3.944 4.170 0.000 0.000 0.248 73 I C 2.278 178.346 176.117 -0.081 0.000 1.107 73 I CA 1.415 62.615 61.300 -0.165 0.000 1.373 73 I CB -0.126 37.770 38.000 -0.173 0.000 1.055 73 I HN 0.343 nan 8.210 nan 0.000 0.418 74 R N 0.217 120.683 120.500 -0.056 0.000 2.066 74 R HA -0.111 4.230 4.340 0.000 0.000 0.232 74 R C 2.293 178.581 176.300 -0.019 0.000 1.131 74 R CA 1.465 57.547 56.100 -0.029 0.000 0.955 74 R CB -0.439 29.848 30.300 -0.023 0.000 0.851 74 R HN 0.420 nan 8.270 nan 0.000 0.432 75 A N 0.191 122.997 122.820 -0.024 0.000 1.877 75 A HA -0.104 4.216 4.320 0.000 0.000 0.216 75 A C 2.244 179.832 177.584 0.006 0.000 1.186 75 A CA 1.708 53.740 52.037 -0.009 0.000 0.620 75 A CB -0.579 18.414 19.000 -0.012 0.000 0.822 75 A HN 0.231 nan 8.150 nan 0.000 0.443 76 V N 0.172 120.081 119.914 -0.008 0.000 2.358 76 V HA -0.204 3.916 4.120 0.000 0.000 0.246 76 V C 2.455 178.569 176.094 0.035 0.000 1.047 76 V CA 1.703 64.010 62.300 0.013 0.000 1.035 76 V CB -0.747 31.063 31.823 -0.021 0.000 0.658 76 V HN 0.546 nan 8.190 nan 0.000 0.452 77 L N -0.707 120.525 121.223 0.015 0.000 2.291 77 L HA -0.079 4.261 4.340 0.000 0.000 0.214 77 L C 2.715 179.616 176.870 0.051 0.000 1.120 77 L CA 1.172 56.031 54.840 0.032 0.000 0.799 77 L CB -0.507 41.561 42.059 0.014 0.000 0.925 77 L HN 0.270 nan 8.230 nan 0.000 0.446 78 R N -0.042 120.486 120.500 0.046 0.000 2.073 78 R HA -0.111 4.229 4.340 0.000 0.000 0.229 78 R C 1.837 178.195 176.300 0.097 0.000 1.120 78 R CA 1.283 57.417 56.100 0.056 0.000 0.967 78 R CB -0.082 30.233 30.300 0.024 0.000 0.862 78 R HN 0.305 nan 8.270 nan 0.000 0.436 79 D N 0.738 121.203 120.400 0.109 0.000 2.117 79 D HA -0.148 4.492 4.640 0.000 0.000 0.198 79 D C 1.820 178.286 176.300 0.276 0.000 0.982 79 D CA 0.766 54.882 54.000 0.193 0.000 0.828 79 D CB -0.185 40.746 40.800 0.218 0.000 0.967 79 D HN 0.052 nan 8.370 nan 0.000 0.464 80 L N 0.715 122.052 121.223 0.190 0.000 1.994 80 L HA -0.138 4.202 4.340 0.000 0.000 0.208 80 L C 2.300 179.242 176.870 0.120 0.000 1.071 80 L CA 1.726 56.660 54.840 0.157 0.000 0.745 80 L CB -0.986 41.133 42.059 0.100 0.000 0.892 80 L HN -0.073 nan 8.230 nan 0.000 0.431 81 S N -1.257 114.506 115.700 0.105 0.000 2.370 81 S HA -0.275 4.195 4.470 0.000 0.000 0.226 81 S C 2.048 176.704 174.600 0.093 0.000 1.033 81 S CA 1.660 59.907 58.200 0.079 0.000 1.011 81 S CB -0.756 62.496 63.200 0.086 0.000 0.852 81 S HN 0.539 nan 8.310 nan 0.000 0.457 82 F N 1.627 121.576 119.950 -0.001 0.000 2.051 82 F HA -0.083 4.444 4.527 0.000 0.000 0.296 82 F C 2.144 177.917 175.800 -0.045 0.000 1.122 82 F CA 2.432 60.414 58.000 -0.029 0.000 1.201 82 F CB -0.995 37.924 39.000 -0.134 0.000 0.978 82 F HN 0.363 nan 8.300 nan 0.000 0.472 83 H N -0.759 118.356 119.070 0.075 0.000 2.387 83 H HA -0.130 4.426 4.556 0.000 0.000 0.299 83 H C 1.978 177.219 175.328 -0.145 0.000 1.090 83 H CA 1.509 57.536 56.048 -0.034 0.000 1.332 83 H CB -0.309 29.568 29.762 0.192 0.000 1.386 83 H HN 0.339 nan 8.280 nan 0.000 0.516 84 L N 0.968 122.174 121.223 -0.029 0.000 1.994 84 L HA -0.178 4.162 4.340 0.000 0.000 0.208 84 L C 1.454 178.214 176.870 -0.185 0.000 1.071 84 L CA 1.840 56.587 54.840 -0.155 0.000 0.745 84 L CB -0.539 41.425 42.059 -0.159 0.000 0.892 84 L HN 0.159 nan 8.230 nan 0.000 0.431 85 N N -0.389 118.184 118.700 -0.212 0.000 2.120 85 N HA -0.120 4.621 4.740 0.000 0.000 0.188 85 N C 1.788 177.040 175.510 -0.430 0.000 1.024 85 N CA 1.334 54.217 53.050 -0.278 0.000 0.852 85 N CB -0.608 37.788 38.487 -0.153 0.000 1.003 85 N HN 0.524 nan 8.380 nan 0.000 0.424 86 G N -0.284 108.122 108.800 -0.657 0.000 2.422 86 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 86 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 86 G C 1.397 176.017 174.900 -0.467 0.000 1.146 86 G CA 1.170 45.536 45.100 -1.223 0.000 0.769 86 G HN 0.404 nan 8.290 nan 0.000 0.547 87 H N 0.695 119.597 119.070 -0.281 0.000 2.333 87 H HA 0.134 4.690 4.556 0.000 0.000 0.302 87 H C 2.476 177.771 175.328 -0.054 0.000 1.075 87 H CA 1.273 57.317 56.048 -0.008 0.000 1.348 87 H CB -0.300 29.469 29.762 0.012 0.000 1.393 87 H HN 0.311 nan 8.280 nan 0.000 0.509 88 I N -0.003 120.380 120.570 -0.311 0.000 2.142 88 I HA -0.269 3.902 4.170 0.000 0.000 0.240 88 I C 2.352 178.247 176.117 -0.371 0.000 1.078 88 I CA 1.218 62.305 61.300 -0.356 0.000 1.343 88 I CB -0.293 37.531 38.000 -0.293 0.000 1.046 88 I HN 0.235 nan 8.210 nan 0.000 0.405 89 L N -0.376 120.544 121.223 -0.506 0.000 2.083 89 L HA -0.248 4.093 4.340 0.000 0.000 0.209 89 L C 2.581 179.075 176.870 -0.626 0.000 1.083 89 L CA 1.488 55.869 54.840 -0.766 0.000 0.752 89 L CB -0.906 40.258 42.059 -1.492 0.000 0.899 89 L HN 0.296 nan 8.230 nan 0.000 0.433 90 H N -1.036 117.686 119.070 -0.580 0.000 2.423 90 H HA -0.079 4.477 4.556 0.000 0.000 0.297 90 H C 2.535 177.467 175.328 -0.661 0.000 1.075 90 H CA 1.393 57.024 56.048 -0.695 0.000 1.342 90 H CB 0.042 29.120 29.762 -1.139 0.000 1.395 90 H HN 0.173 nan 8.280 nan 0.000 0.530 91 S N -0.243 115.335 115.700 -0.203 0.000 2.399 91 S HA -0.099 4.371 4.470 0.000 0.000 0.231 91 S C 2.073 176.693 174.600 0.032 0.000 1.022 91 S CA 1.117 59.360 58.200 0.071 0.000 0.983 91 S CB -0.074 63.120 63.200 -0.009 0.000 0.803 91 S HN 0.337 nan 8.310 nan 0.000 0.480 92 I N -0.104 120.424 120.570 -0.071 0.000 2.480 92 I HA -0.044 4.126 4.170 0.000 0.000 0.251 92 I C 2.029 178.183 176.117 0.062 0.000 1.124 92 I CA 0.600 61.894 61.300 -0.010 0.000 1.444 92 I CB -0.270 37.695 38.000 -0.059 0.000 1.098 92 I HN 0.181 nan 8.210 nan 0.000 0.428 93 F N 1.425 121.264 119.950 -0.186 0.000 2.091 93 F HA -0.248 4.279 4.527 0.000 0.000 0.299 93 F C 2.040 177.874 175.800 0.057 0.000 1.103 93 F CA 1.488 59.416 58.000 -0.120 0.000 1.228 93 F CB -0.608 38.175 39.000 -0.361 0.000 0.984 93 F HN 0.039 nan 8.300 nan 0.000 0.477 94 W N 1.486 122.874 121.300 0.148 0.000 2.352 94 W HA -0.168 4.492 4.660 0.000 0.000 0.322 94 W C -0.075 176.477 176.519 0.055 0.000 1.208 94 W CA 0.864 58.248 57.345 0.064 0.000 1.286 94 W CB -2.237 27.279 29.460 0.093 0.000 1.167 94 W HN 0.001 nan 8.180 nan 0.000 0.469 95 P HA -0.122 nan 4.420 nan 0.000 0.226 95 P C -0.173 177.184 177.300 0.095 0.000 1.153 95 P CA 1.191 64.390 63.100 0.164 0.000 0.777 95 P CB -0.299 31.471 31.700 0.117 0.000 0.794 99 P HA 0.247 nan 4.420 nan 0.000 0.265 99 P C -2.442 174.823 177.300 -0.058 0.000 1.187 99 P CA -0.093 62.936 63.100 -0.119 0.000 0.766 99 P CB -0.263 31.393 31.700 -0.073 0.000 0.820 100 P HA -0.100 nan 4.420 nan 0.000 0.264 100 P C 1.081 178.385 177.300 0.007 0.000 1.173 100 P CA 2.045 65.154 63.100 0.014 0.000 0.761 100 P CB 0.032 31.813 31.700 0.135 0.000 0.794 101 G N 2.667 111.466 108.800 -0.002 0.000 4.686 101 G HA2 -0.306 3.654 3.960 0.000 0.000 0.235 101 G HA3 -0.306 3.654 3.960 0.000 0.000 0.235 101 G C 1.319 176.215 174.900 -0.006 0.000 1.589 101 G CA 0.412 45.513 45.100 0.003 0.000 1.172 101 G HN 0.597 nan 8.290 nan 0.000 0.660 102 K N 1.796 122.189 120.400 -0.012 0.000 2.097 102 K HA 0.217 4.537 4.320 0.000 0.000 0.205 102 K C 1.434 178.014 176.600 -0.034 0.000 1.050 102 K CA 1.503 57.783 56.287 -0.012 0.000 0.938 102 K CB -0.500 31.995 32.500 -0.008 0.000 0.718 102 K HN 0.731 nan 8.250 nan 0.000 0.442 103 G N -0.441 108.317 108.800 -0.070 0.000 2.434 103 G HA2 0.524 4.484 3.960 0.000 0.000 0.330 103 G HA3 0.524 4.484 3.960 0.000 0.000 0.330 103 G C -0.411 174.418 174.900 -0.117 0.000 1.155 103 G CA -0.141 44.877 45.100 -0.138 0.000 0.917 103 G HN 0.520 nan 8.290 nan 0.000 0.493 104 G N -1.140 107.574 108.800 -0.143 0.000 2.710 104 G HA2 0.555 4.515 3.960 0.000 0.000 0.668 104 G HA3 0.555 4.515 3.960 0.000 0.000 0.668 104 G C 0.613 175.564 174.900 0.085 0.000 1.320 104 G CA 0.428 45.491 45.100 -0.061 0.000 0.860 104 G HN 2.878 nan 8.290 nan 0.000 0.538 105 G N -0.872 107.981 108.800 0.089 0.000 2.741 105 G HA2 0.190 4.150 3.960 0.000 0.000 0.222 105 G HA3 0.190 4.150 3.960 0.000 0.000 0.222 105 G C 0.016 174.897 174.900 -0.032 0.000 1.364 105 G CA 0.651 45.773 45.100 0.038 0.000 0.866 105 G HN 1.265 nan 8.290 nan 0.000 0.555 106 K N 1.202 121.402 120.400 -0.334 0.000 2.109 106 K HA 0.586 4.906 4.320 0.000 0.000 0.243 106 K C -1.922 173.957 176.600 -1.202 0.000 1.006 106 K CA -1.097 54.628 56.287 -0.937 0.000 0.917 106 K CB 1.192 33.247 32.500 -0.742 0.000 1.081 106 K HN 0.495 nan 8.250 nan 0.000 0.468 107 P HA 0.184 nan 4.420 nan 0.000 0.279 107 P C -0.634 176.251 177.300 -0.692 0.000 1.252 107 P CA -0.329 61.889 63.100 -1.469 0.000 0.811 107 P CB 1.425 32.059 31.700 -1.777 0.000 1.035 108 G N -1.160 107.396 108.800 -0.407 0.000 3.243 108 G HA2 0.605 4.565 3.960 0.000 0.000 0.248 108 G HA3 0.605 4.565 3.960 0.000 0.000 0.248 108 G C 0.163 174.965 174.900 -0.163 0.000 1.267 108 G CA -0.256 44.699 45.100 -0.241 0.000 0.906 108 G HN 0.748 nan 8.290 nan 0.000 0.592 109 G N -0.181 108.557 108.800 -0.103 0.000 2.574 109 G HA2 -0.310 3.650 3.960 0.000 0.000 0.295 109 G HA3 -0.310 3.650 3.960 0.000 0.000 0.295 109 G C 1.032 175.892 174.900 -0.067 0.000 1.300 109 G CA 0.937 45.996 45.100 -0.067 0.000 0.944 109 G HN 0.773 nan 8.290 nan 0.000 0.551 110 K N -0.731 119.644 120.400 -0.041 0.000 2.217 110 K HA 0.062 4.382 4.320 0.000 0.000 0.202 110 K C 2.553 179.141 176.600 -0.021 0.000 1.051 110 K CA 1.075 57.346 56.287 -0.027 0.000 0.952 110 K CB -0.049 32.444 32.500 -0.012 0.000 0.736 110 K HN 0.348 nan 8.250 nan 0.000 0.453 111 I N 1.699 122.252 120.570 -0.028 0.000 2.226 111 I HA -0.223 3.947 4.170 0.000 0.000 0.245 111 I C 2.076 178.119 176.117 -0.124 0.000 1.100 111 I CA 1.161 62.446 61.300 -0.025 0.000 1.374 111 I CB -0.345 37.668 38.000 0.022 0.000 1.057 111 I HN 0.083 nan 8.210 nan 0.000 0.413 112 A N -0.225 122.473 122.820 -0.203 0.000 1.930 112 A HA -0.185 4.135 4.320 0.000 0.000 0.217 112 A C 2.017 179.522 177.584 -0.132 0.000 1.175 112 A CA 1.936 53.812 52.037 -0.268 0.000 0.627 112 A CB -0.791 18.027 19.000 -0.303 0.000 0.815 112 A HN 0.490 nan 8.150 nan 0.000 0.443 113 D N 0.080 120.430 120.400 -0.083 0.000 2.097 113 D HA -0.080 4.560 4.640 0.000 0.000 0.197 113 D C 1.970 178.266 176.300 -0.007 0.000 0.984 113 D CA 0.929 54.902 54.000 -0.046 0.000 0.826 113 D CB -0.312 40.463 40.800 -0.042 0.000 0.973 113 D HN 0.406 nan 8.370 nan 0.000 0.460 114 L N 0.683 121.932 121.223 0.043 0.000 2.141 114 L HA -0.082 4.259 4.340 0.000 0.000 0.209 114 L C 2.501 179.535 176.870 0.273 0.000 1.094 114 L CA 0.471 55.402 54.840 0.152 0.000 0.763 114 L CB -0.162 42.058 42.059 0.268 0.000 0.908 114 L HN 0.020 nan 8.230 nan 0.000 0.437 115 I N -0.183 120.498 120.570 0.185 0.000 2.252 115 I HA -0.276 3.894 4.170 0.000 0.000 0.245 115 I C 2.162 178.474 176.117 0.324 0.000 1.102 115 I CA 0.978 62.436 61.300 0.264 0.000 1.385 115 I CB -0.294 37.635 38.000 -0.119 0.000 1.064 115 I HN 0.361 nan 8.210 nan 0.000 0.414 116 N N 0.982 119.763 118.700 0.135 0.000 2.188 116 N HA -0.204 4.536 4.740 0.000 0.000 0.184 116 N C 1.776 177.321 175.510 0.059 0.000 1.018 116 N CA 1.109 54.218 53.050 0.099 0.000 0.858 116 N CB -0.252 38.248 38.487 0.022 0.000 0.989 116 N HN 0.368 nan 8.380 nan 0.000 0.426 117 K N 0.049 120.429 120.400 -0.034 0.000 2.002 117 K HA -0.095 4.225 4.320 0.000 0.000 0.209 117 K C 1.480 177.905 176.600 -0.292 0.000 1.048 117 K CA 1.288 57.430 56.287 -0.242 0.000 0.930 117 K CB -0.107 32.108 32.500 -0.475 0.000 0.714 117 K HN -0.001 nan 8.250 nan 0.000 0.438 118 F N -0.768 119.213 119.950 0.052 0.000 2.387 118 F HA 0.101 4.628 4.527 0.000 0.000 0.294 118 F C 1.314 176.912 175.800 -0.338 0.000 1.093 118 F CA 0.501 58.412 58.000 -0.149 0.000 1.420 118 F CB 0.146 39.015 39.000 -0.217 0.000 1.086 118 F HN -0.044 nan 8.300 nan 0.000 0.531 119 F N -1.009 119.114 119.950 0.288 0.000 2.682 119 F HA 0.443 4.970 4.527 0.000 0.000 0.308 119 F C 1.845 177.732 175.800 0.145 0.000 1.093 119 F CA 0.312 58.457 58.000 0.241 0.000 1.244 119 F CB 0.078 39.286 39.000 0.345 0.000 1.052 119 F HN 0.066 nan 8.300 nan 0.000 0.573 120 G N 0.574 109.505 108.800 0.218 0.000 3.444 120 G HA2 -0.309 3.651 3.960 0.000 0.000 0.222 120 G HA3 -0.309 3.651 3.960 0.000 0.000 0.222 120 G C 0.420 175.398 174.900 0.130 0.000 1.358 120 G CA 0.363 45.541 45.100 0.130 0.000 0.880 120 G HN 0.703 nan 8.290 nan 0.000 0.555 121 S N -1.197 114.610 115.700 0.178 0.000 2.638 121 S HA 0.670 5.140 4.470 0.000 0.000 0.274 121 S C 0.282 174.994 174.600 0.187 0.000 1.157 121 S CA 0.330 58.614 58.200 0.141 0.000 0.826 121 S CB 1.470 64.721 63.200 0.086 0.000 1.139 121 S HN 1.282 nan 8.310 nan 0.000 0.474 122 F N 1.696 121.643 119.950 -0.004 0.000 2.234 122 F HA 0.144 4.671 4.527 0.000 0.000 0.299 122 F C 1.854 177.658 175.800 0.007 0.000 1.087 122 F CA 1.665 59.641 58.000 -0.040 0.000 1.340 122 F CB -0.517 38.376 39.000 -0.178 0.000 1.031 122 F HN 0.675 nan 8.300 nan 0.000 0.500 123 E N 0.447 120.536 120.200 -0.184 0.000 2.106 123 E HA -0.183 4.167 4.350 0.000 0.000 0.192 123 E C 1.995 178.468 176.600 -0.213 0.000 0.984 123 E CA 1.260 57.489 56.400 -0.286 0.000 0.806 123 E CB -0.318 29.315 29.700 -0.111 0.000 0.750 123 E HN 0.224 nan 8.360 nan 0.000 0.458 124 K N 0.088 120.460 120.400 -0.048 0.000 2.167 124 K HA -0.042 4.278 4.320 0.000 0.000 0.203 124 K C 1.710 178.352 176.600 0.070 0.000 1.052 124 K CA 0.683 56.996 56.287 0.043 0.000 0.956 124 K CB -0.458 32.129 32.500 0.145 0.000 0.735 124 K HN 0.187 nan 8.250 nan 0.000 0.451 125 F N 1.319 121.197 119.950 -0.121 0.000 2.146 125 F HA -0.006 4.521 4.527 0.000 0.000 0.298 125 F C 1.933 177.567 175.800 -0.276 0.000 1.096 125 F CA 1.674 59.472 58.000 -0.338 0.000 1.275 125 F CB -0.205 38.478 39.000 -0.527 0.000 1.008 125 F HN 0.019 nan 8.300 nan 0.000 0.480 126 K N 0.459 120.507 120.400 -0.586 0.000 2.209 126 K HA -0.230 4.090 4.320 0.000 0.000 0.204 126 K C 2.174 178.571 176.600 -0.338 0.000 1.048 126 K CA 1.607 57.436 56.287 -0.763 0.000 0.940 126 K CB -0.313 31.402 32.500 -1.309 0.000 0.729 126 K HN 0.514 nan 8.250 nan 0.000 0.451 127 E N 0.667 120.717 120.200 -0.251 0.000 2.028 127 E HA -0.226 4.125 4.350 0.000 0.000 0.191 127 E C 1.894 178.462 176.600 -0.054 0.000 0.988 127 E CA 1.190 57.525 56.400 -0.110 0.000 0.799 127 E CB 0.050 29.708 29.700 -0.069 0.000 0.755 127 E HN 0.373 nan 8.360 nan 0.000 0.447 128 E N -0.413 119.752 120.200 -0.057 0.000 2.051 128 E HA -0.200 4.150 4.350 0.000 0.000 0.192 128 E C 1.949 178.512 176.600 -0.062 0.000 0.991 128 E CA 1.036 57.429 56.400 -0.012 0.000 0.799 128 E CB -0.222 29.551 29.700 0.121 0.000 0.748 128 E HN 0.232 nan 8.360 nan 0.000 0.449 129 F N 1.008 120.766 119.950 -0.321 0.000 2.102 129 F HA -0.209 4.319 4.527 0.000 0.000 0.298 129 F C 2.500 178.275 175.800 -0.041 0.000 1.105 129 F CA 1.707 59.566 58.000 -0.235 0.000 1.239 129 F CB -0.323 38.442 39.000 -0.391 0.000 0.991 129 F HN -0.016 nan 8.300 nan 0.000 0.474 130 S N -0.160 115.723 115.700 0.305 0.000 2.353 130 S HA -0.234 4.236 4.470 0.000 0.000 0.222 130 S C 1.886 176.498 174.600 0.019 0.000 1.035 130 S CA 1.337 59.683 58.200 0.245 0.000 1.025 130 S CB -0.389 62.970 63.200 0.265 0.000 0.902 130 S HN 0.406 nan 8.310 nan 0.000 0.440 131 Q N 0.778 120.570 119.800 -0.013 0.000 2.170 131 Q HA 0.080 4.420 4.340 0.000 0.000 0.203 131 Q C 2.369 178.308 176.000 -0.102 0.000 0.976 131 Q CA 1.280 57.053 55.803 -0.051 0.000 0.858 131 Q CB -0.700 28.017 28.738 -0.035 0.000 0.907 131 Q HN 0.577 nan 8.270 nan 0.000 0.433 132 A N 0.638 123.363 122.820 -0.158 0.000 1.929 132 A HA 0.006 4.326 4.320 0.000 0.000 0.216 132 A C 2.267 179.704 177.584 -0.246 0.000 1.176 132 A CA 1.639 53.551 52.037 -0.209 0.000 0.628 132 A CB -0.492 18.337 19.000 -0.286 0.000 0.816 132 A HN 0.340 nan 8.150 nan 0.000 0.444 133 A N -0.012 122.625 122.820 -0.304 0.000 1.872 133 A HA -0.087 4.233 4.320 0.000 0.000 0.214 133 A C 2.069 179.534 177.584 -0.199 0.000 1.187 133 A CA 1.618 53.480 52.037 -0.291 0.000 0.614 133 A CB -0.411 18.380 19.000 -0.347 0.000 0.826 133 A HN 0.488 nan 8.150 nan 0.000 0.442 134 K N -0.024 120.284 120.400 -0.154 0.000 2.209 134 K HA -0.056 4.265 4.320 0.000 0.000 0.204 134 K C 0.463 176.999 176.600 -0.108 0.000 1.048 134 K CA 1.158 57.372 56.287 -0.122 0.000 0.940 134 K CB -0.084 32.367 32.500 -0.081 0.000 0.729 134 K HN 0.359 nan 8.250 nan 0.000 0.451 135 N N 0.788 119.423 118.700 -0.110 0.000 2.279 135 N HA 0.042 4.782 4.740 0.000 0.000 0.226 135 N C -0.732 174.712 175.510 -0.110 0.000 1.126 135 N CA 0.066 53.059 53.050 -0.096 0.000 0.846 135 N CB 0.771 39.210 38.487 -0.080 0.000 1.050 135 N HN -0.122 nan 8.380 nan 0.000 0.502 136 V N 1.463 121.298 119.914 -0.131 0.000 2.572 136 V HA -0.008 4.112 4.120 0.000 0.000 0.291 136 V C 0.824 176.835 176.094 -0.138 0.000 1.039 136 V CA -0.183 62.032 62.300 -0.142 0.000 1.055 136 V CB 1.064 32.786 31.823 -0.167 0.000 0.969 136 V HN 0.193 nan 8.190 nan 0.000 0.482 137 E N 4.038 124.157 120.200 -0.135 0.000 2.130 137 E HA 0.501 4.851 4.350 0.000 0.000 0.284 137 E C 0.682 177.177 176.600 -0.175 0.000 1.018 137 E CA 0.686 57.007 56.400 -0.132 0.000 0.817 137 E CB 0.503 30.138 29.700 -0.109 0.000 1.078 137 E HN 0.946 nan 8.360 nan 0.000 0.396 138 G N 2.477 111.163 108.800 -0.188 0.000 2.503 138 G HA2 -0.254 3.706 3.960 0.000 0.000 0.235 138 G HA3 -0.254 3.706 3.960 0.000 0.000 0.235 138 G C -0.307 174.376 174.900 -0.361 0.000 1.179 138 G CA -0.296 44.649 45.100 -0.259 0.000 0.944 138 G HN 1.081 nan 8.290 nan 0.000 0.580 139 V N -1.158 118.409 119.914 -0.579 0.000 2.630 139 V HA 1.030 5.151 4.120 0.000 0.000 0.305 139 V C 0.787 176.370 176.094 -0.853 0.000 1.046 139 V CA 0.836 62.586 62.300 -0.917 0.000 0.934 139 V CB 0.914 31.698 31.823 -1.732 0.000 1.003 139 V HN 2.787 nan 8.190 nan 0.000 0.451 140 G N 1.868 110.260 108.800 -0.681 0.000 2.393 140 G HA2 0.510 4.470 3.960 0.000 0.000 0.264 140 G HA3 0.510 4.470 3.960 0.000 0.000 0.264 140 G C -2.446 172.371 174.900 -0.140 0.000 1.221 140 G CA -0.502 44.472 45.100 -0.209 0.000 0.912 140 G HN 0.861 nan 8.290 nan 0.000 0.483 141 W N -0.495 120.751 121.300 -0.091 0.000 3.083 141 W HA 0.780 5.440 4.660 0.000 0.000 0.333 141 W C -0.089 176.290 176.519 -0.233 0.000 1.217 141 W CA -0.461 56.800 57.345 -0.140 0.000 1.170 141 W CB 2.148 31.546 29.460 -0.103 0.000 1.437 141 W HN 0.946 nan 8.180 nan 0.000 0.557 142 A N 2.867 125.646 122.820 -0.067 0.000 2.318 142 A HA 0.908 5.228 4.320 0.000 0.000 0.317 142 A C -0.905 176.542 177.584 -0.228 0.000 1.159 142 A CA -0.739 51.065 52.037 -0.388 0.000 0.799 142 A CB 0.400 18.887 19.000 -0.855 0.000 1.194 142 A HN 0.737 nan 8.150 nan 0.000 0.479 143 I N -0.009 120.495 120.570 -0.109 0.000 2.828 143 I HA 0.814 4.984 4.170 0.000 0.000 0.302 143 I C -1.373 174.960 176.117 0.361 0.000 1.101 143 I CA -1.242 60.179 61.300 0.201 0.000 1.031 143 I CB 2.023 40.100 38.000 0.127 0.000 1.231 143 I HN 0.489 nan 8.210 nan 0.000 0.427 144 L N 6.327 127.873 121.223 0.538 0.000 2.296 144 L HA 0.791 5.131 4.340 0.000 0.000 0.286 144 L C -0.535 176.542 176.870 0.346 0.000 1.023 144 L CA -0.376 54.785 54.840 0.534 0.000 0.812 144 L CB 1.579 44.018 42.059 0.634 0.000 1.223 144 L HN 0.662 nan 8.230 nan 0.000 0.421 145 V N 2.503 122.592 119.914 0.292 0.000 3.074 145 V HA 0.576 4.696 4.120 0.000 0.000 0.314 145 V C -1.439 174.796 176.094 0.236 0.000 1.117 145 V CA -0.898 61.536 62.300 0.223 0.000 1.014 145 V CB 1.659 33.569 31.823 0.146 0.000 1.057 145 V HN 0.739 nan 8.190 nan 0.000 0.438 146 Y N 1.655 122.009 120.300 0.090 0.000 2.369 146 Y HA 0.564 5.114 4.550 0.000 0.000 0.337 146 Y C 0.193 176.113 175.900 0.034 0.000 0.961 146 Y CA -0.707 57.431 58.100 0.063 0.000 1.186 146 Y CB 1.192 39.694 38.460 0.071 0.000 1.139 146 Y HN 0.910 nan 8.280 nan 0.000 0.494 147 E N 9.053 128.973 120.200 -0.467 0.000 1.996 147 E HA 0.197 4.547 4.350 0.000 0.000 0.280 147 E C -2.114 174.104 176.600 -0.637 0.000 1.092 147 E CA -2.227 53.930 56.400 -0.406 0.000 0.862 147 E CB 1.358 30.905 29.700 -0.254 0.000 1.066 147 E HN 0.554 nan 8.360 nan 0.000 0.396 148 P HA -0.181 nan 4.420 nan 0.000 0.216 148 P C 1.388 178.591 177.300 -0.161 0.000 1.150 148 P CA 0.544 63.465 63.100 -0.298 0.000 0.843 148 P CB 0.250 31.913 31.700 -0.062 0.000 0.787 149 L N -0.468 120.677 121.223 -0.130 0.000 2.083 149 L HA -0.098 4.242 4.340 0.000 0.000 0.209 149 L C 1.479 178.309 176.870 -0.067 0.000 1.083 149 L CA 2.102 56.899 54.840 -0.073 0.000 0.752 149 L CB -0.724 41.301 42.059 -0.057 0.000 0.899 149 L HN -0.128 nan 8.230 nan 0.000 0.433 150 E N -0.401 119.736 120.200 -0.104 0.000 2.660 150 E HA 0.118 4.468 4.350 0.000 0.000 0.216 150 E C -0.504 176.056 176.600 -0.067 0.000 0.986 150 E CA -0.012 56.351 56.400 -0.063 0.000 1.037 150 E CB 0.345 30.015 29.700 -0.050 0.000 1.041 150 E HN 0.432 nan 8.360 nan 0.000 0.480 151 E N 1.518 121.615 120.200 -0.171 0.000 2.240 151 E HA -0.245 4.105 4.350 0.000 0.000 0.194 151 E C -0.172 176.396 176.600 -0.053 0.000 1.385 151 E CA 0.599 56.902 56.400 -0.161 0.000 0.686 151 E CB -1.393 28.386 29.700 0.132 0.000 1.125 151 E HN 0.387 nan 8.360 nan 0.000 0.359 152 Q N -0.370 119.241 119.800 -0.316 0.000 2.462 152 Q HA 0.664 5.004 4.340 0.000 0.000 0.285 152 Q C -0.827 174.868 176.000 -0.509 0.000 1.035 152 Q CA -1.155 54.289 55.803 -0.599 0.000 0.799 152 Q CB 1.412 29.658 28.738 -0.819 0.000 1.452 152 Q HN 0.176 nan 8.270 nan 0.000 0.404 153 L N 2.025 122.871 121.223 -0.628 0.000 2.349 153 L HA 0.513 4.853 4.340 0.000 0.000 0.275 153 L C -0.562 176.280 176.870 -0.047 0.000 1.115 153 L CA -0.436 54.377 54.840 -0.044 0.000 0.820 153 L CB 0.491 42.757 42.059 0.345 0.000 1.135 153 L HN 0.511 nan 8.230 nan 0.000 0.445 154 L N 4.134 125.447 121.223 0.150 0.000 2.445 154 L HA 0.537 4.878 4.340 0.000 0.000 0.262 154 L C -0.691 176.360 176.870 0.301 0.000 0.974 154 L CA -0.491 54.450 54.840 0.169 0.000 0.822 154 L CB 2.731 44.806 42.059 0.026 0.000 1.339 154 L HN 0.458 nan 8.230 nan 0.000 0.409 155 I N 3.375 124.147 120.570 0.336 0.000 2.353 155 I HA 0.444 4.614 4.170 0.000 0.000 0.293 155 I C -0.583 175.585 176.117 0.086 0.000 0.992 155 I CA -0.324 61.128 61.300 0.252 0.000 1.268 155 I CB 1.349 39.486 38.000 0.227 0.000 1.387 155 I HN 0.328 nan 8.210 nan 0.000 0.478 156 L N 5.879 127.115 121.223 0.022 0.000 2.370 156 L HA 0.483 4.824 4.340 0.000 0.000 0.266 156 L C -0.480 176.328 176.870 -0.104 0.000 1.002 156 L CA -0.755 54.065 54.840 -0.035 0.000 0.818 156 L CB 2.082 44.128 42.059 -0.021 0.000 1.325 156 L HN 0.529 nan 8.230 nan 0.000 0.418 157 Q N 2.268 122.000 119.800 -0.113 0.000 2.257 157 Q HA 0.518 4.858 4.340 0.000 0.000 0.255 157 Q C -1.169 174.754 176.000 -0.128 0.000 0.920 157 Q CA -0.695 55.030 55.803 -0.131 0.000 0.927 157 Q CB 2.067 30.731 28.738 -0.122 0.000 1.229 157 Q HN 0.324 nan 8.270 nan 0.000 0.433 158 I N 2.685 123.195 120.570 -0.100 0.000 2.433 158 I HA 0.323 4.494 4.170 0.000 0.000 0.292 158 I C -0.168 175.931 176.117 -0.030 0.000 1.001 158 I CA -0.488 60.741 61.300 -0.118 0.000 1.119 158 I CB 1.716 39.631 38.000 -0.141 0.000 1.289 158 I HN 0.620 nan 8.210 nan 0.000 0.438 159 E N 5.548 125.708 120.200 -0.067 0.000 2.216 159 E HA 0.404 4.754 4.350 0.000 0.000 0.279 159 E C -0.114 176.474 176.600 -0.021 0.000 0.997 159 E CA -0.436 55.912 56.400 -0.087 0.000 0.817 159 E CB 1.422 31.057 29.700 -0.108 0.000 1.096 159 E HN 0.399 nan 8.360 nan 0.000 0.393 160 K N 0.620 120.951 120.400 -0.115 0.000 1.957 160 K HA -0.343 3.977 4.320 0.000 0.000 0.155 160 K C 0.544 177.370 176.600 0.378 0.000 1.342 160 K CA 1.888 58.199 56.287 0.039 0.000 0.382 160 K CB -0.714 31.897 32.500 0.185 0.000 0.664 160 K HN 0.769 nan 8.250 nan 0.000 0.799 161 H N -0.178 119.185 119.070 0.488 0.000 3.255 161 H HA 0.107 4.663 4.556 0.000 0.000 0.256 161 H C 1.127 176.528 175.328 0.123 0.000 1.049 161 H CA 0.363 56.568 56.048 0.261 0.000 1.202 161 H CB 0.274 29.953 29.762 -0.138 0.000 1.497 161 H HN 0.488 nan 8.280 nan 0.000 0.503 162 N N 0.797 119.646 118.700 0.248 0.000 2.184 162 N HA 0.066 4.806 4.740 0.000 0.000 0.206 162 N C 0.001 175.599 175.510 0.148 0.000 1.151 162 N CA 0.003 53.192 53.050 0.232 0.000 0.878 162 N CB 0.607 39.212 38.487 0.196 0.000 1.014 162 N HN 0.206 nan 8.380 nan 0.000 0.512 166 A N 1.407 124.296 122.820 0.116 0.000 2.276 166 A HA 0.656 4.976 4.320 0.000 0.000 0.300 166 A C 0.488 178.096 177.584 0.040 0.000 1.235 166 A CA 0.104 52.170 52.037 0.049 0.000 0.867 166 A CB 0.179 19.193 19.000 0.023 0.000 1.137 166 A HN 0.733 nan 8.150 nan 0.000 0.527 167 A N 3.133 125.967 122.820 0.023 0.000 2.546 167 A HA 0.409 4.729 4.320 0.000 0.000 0.243 167 A C 0.813 178.397 177.584 0.001 0.000 1.063 167 A CA 0.836 52.879 52.037 0.010 0.000 0.757 167 A CB -0.271 18.734 19.000 0.008 0.000 0.991 167 A HN 1.095 nan 8.150 nan 0.000 0.503 168 D N -0.960 119.439 120.400 -0.002 0.000 2.229 168 D HA -0.207 4.433 4.640 0.000 0.000 0.162 168 D C 0.686 176.993 176.300 0.011 0.000 1.436 168 D CA 2.156 56.158 54.000 0.003 0.000 1.324 168 D CB -1.967 38.835 40.800 0.003 0.000 1.258 168 D HN 1.330 nan 8.370 nan 0.000 0.477 169 A N 0.434 123.258 122.820 0.006 0.000 2.492 169 A HA 0.297 4.618 4.320 0.000 0.000 0.236 169 A C 0.487 178.105 177.584 0.056 0.000 1.078 169 A CA 0.540 52.590 52.037 0.022 0.000 0.773 169 A CB 0.356 19.366 19.000 0.017 0.000 1.023 169 A HN 0.061 nan 8.150 nan 0.000 0.504 170 Q N 0.729 120.600 119.800 0.117 0.000 2.333 170 Q HA 0.391 4.731 4.340 0.000 0.000 0.265 170 Q C -0.814 175.260 176.000 0.124 0.000 0.989 170 Q CA -0.557 55.316 55.803 0.117 0.000 0.842 170 Q CB 1.577 30.411 28.738 0.160 0.000 1.262 170 Q HN 0.447 nan 8.270 nan 0.000 0.451 171 V N 5.119 125.075 119.914 0.070 0.000 2.479 171 V HA 0.036 4.156 4.120 0.000 0.000 0.281 171 V C 1.419 177.572 176.094 0.099 0.000 1.031 171 V CA 0.402 62.751 62.300 0.081 0.000 1.038 171 V CB 0.087 31.913 31.823 0.005 0.000 0.981 171 V HN 0.707 nan 8.190 nan 0.000 0.478 172 L N 4.862 126.176 121.223 0.152 0.000 2.425 172 L HA 0.382 4.723 4.340 0.000 0.000 0.215 172 L C 0.192 177.145 176.870 0.138 0.000 1.065 172 L CA 0.555 55.481 54.840 0.143 0.000 0.842 172 L CB 0.220 42.388 42.059 0.181 0.000 1.033 172 L HN 0.479 nan 8.230 nan 0.000 0.474 173 L N 0.139 121.481 121.223 0.198 0.000 2.493 173 L HA 0.801 5.141 4.340 0.000 0.000 0.265 173 L C -1.387 175.686 176.870 0.337 0.000 0.954 173 L CA -0.442 54.526 54.840 0.213 0.000 0.844 173 L CB 1.848 43.996 42.059 0.148 0.000 1.302 173 L HN -0.076 nan 8.230 nan 0.000 0.405 174 A N 4.430 127.469 122.820 0.364 0.000 2.374 174 A HA 0.790 5.110 4.320 0.000 0.000 0.305 174 A C -2.032 175.860 177.584 0.515 0.000 1.053 174 A CA -0.463 51.816 52.037 0.404 0.000 0.726 174 A CB 1.530 20.642 19.000 0.185 0.000 1.229 174 A HN 0.851 nan 8.150 nan 0.000 0.431 175 L N 2.014 123.397 121.223 0.266 0.000 2.325 175 L HA 0.565 4.905 4.340 0.000 0.000 0.281 175 L C -0.861 175.858 176.870 -0.253 0.000 1.004 175 L CA -0.292 54.407 54.840 -0.236 0.000 0.823 175 L CB 1.576 43.027 42.059 -1.014 0.000 1.236 175 L HN 0.658 nan 8.230 nan 0.000 0.415 176 D N 3.663 123.633 120.400 -0.717 0.000 2.317 176 D HA 0.212 4.852 4.640 0.000 0.000 0.252 176 D C 0.472 176.471 176.300 -0.502 0.000 1.174 176 D CA -0.010 53.205 54.000 -1.309 0.000 0.866 176 D CB 1.404 41.015 40.800 -1.982 0.000 1.127 176 D HN 0.445 nan 8.370 nan 0.000 0.467 177 V N 1.584 121.266 119.914 -0.387 0.000 3.043 177 V HA 0.369 4.489 4.120 0.000 0.000 0.357 177 V C 0.210 176.285 176.094 -0.032 0.000 1.372 177 V CA -1.061 61.205 62.300 -0.057 0.000 1.214 177 V CB -1.153 30.611 31.823 -0.099 0.000 1.224 177 V HN 0.272 nan 8.190 nan 0.000 0.507 178 W N 1.503 122.496 121.300 -0.511 0.000 2.137 178 W HA 0.344 5.004 4.660 0.000 0.000 0.344 178 W C 1.627 177.751 176.519 -0.659 0.000 1.286 178 W CA 0.028 57.000 57.345 -0.622 0.000 1.240 178 W CB 0.499 29.367 29.460 -0.987 0.000 1.141 178 W HN 0.235 nan 8.180 nan 0.000 0.579 179 E N 0.354 120.274 120.200 -0.467 0.000 2.118 179 E HA -0.278 4.072 4.350 0.000 0.000 0.195 179 E C 1.851 178.020 176.600 -0.718 0.000 0.992 179 E CA 1.675 57.604 56.400 -0.786 0.000 0.804 179 E CB -0.330 29.059 29.700 -0.518 0.000 0.741 179 E HN 0.668 nan 8.360 nan 0.000 0.458 180 H N -0.774 118.065 119.070 -0.384 0.000 2.560 180 H HA 0.172 4.728 4.556 0.000 0.000 0.283 180 H C 1.644 176.688 175.328 -0.473 0.000 1.028 180 H CA 0.531 56.362 56.048 -0.363 0.000 1.221 180 H CB 0.043 29.518 29.762 -0.478 0.000 1.363 180 H HN 0.097 nan 8.280 nan 0.000 0.594 181 A N 0.814 123.386 122.820 -0.414 0.000 2.132 181 A HA 0.008 4.328 4.320 0.000 0.000 0.213 181 A C 1.408 178.786 177.584 -0.342 0.000 1.154 181 A CA 0.662 52.478 52.037 -0.369 0.000 0.753 181 A CB -0.354 18.483 19.000 -0.273 0.000 0.826 181 A HN 0.726 nan 8.150 nan 0.000 0.469 182 Y N -7.348 112.713 120.300 -0.398 0.000 2.472 182 Y HA 0.303 4.853 4.550 0.000 0.000 0.283 182 Y C 1.553 177.464 175.900 0.019 0.000 1.038 182 Y CA -0.500 57.386 58.100 -0.356 0.000 1.126 182 Y CB -0.273 37.594 38.460 -0.988 0.000 1.374 182 Y HN -0.027 nan 8.280 nan 0.000 0.576 183 Y N 2.089 122.103 120.300 -0.476 0.000 2.069 183 Y HA -0.290 4.260 4.550 0.000 0.000 0.278 183 Y C 2.206 178.116 175.900 0.018 0.000 1.175 183 Y CA 2.752 60.751 58.100 -0.169 0.000 1.134 183 Y CB -0.435 37.863 38.460 -0.270 0.000 0.965 183 Y HN 0.224 nan 8.280 nan 0.000 0.498 184 L N -0.399 120.893 121.223 0.114 0.000 2.081 184 L HA -0.316 4.025 4.340 0.000 0.000 0.212 184 L C 2.539 179.419 176.870 0.017 0.000 1.080 184 L CA 2.099 56.985 54.840 0.077 0.000 0.754 184 L CB -0.500 41.612 42.059 0.088 0.000 0.893 184 L HN 0.378 nan 8.230 nan 0.000 0.433 185 Q N -1.243 118.583 119.800 0.043 0.000 2.200 185 Q HA -0.103 4.237 4.340 0.000 0.000 0.197 185 Q C 1.798 177.693 176.000 -0.176 0.000 0.953 185 Q CA 0.867 56.630 55.803 -0.067 0.000 0.851 185 Q CB 0.099 28.805 28.738 -0.053 0.000 0.938 185 Q HN 0.461 nan 8.270 nan 0.000 0.488 186 Y N 0.573 120.893 120.300 0.032 0.000 2.478 186 Y HA 0.179 4.729 4.550 0.000 0.000 0.261 186 Y C 0.532 176.366 175.900 -0.110 0.000 1.127 186 Y CA -0.193 57.925 58.100 0.030 0.000 1.288 186 Y CB 0.629 39.175 38.460 0.143 0.000 1.084 186 Y HN -0.049 nan 8.280 nan 0.000 0.530 187 K N 0.056 120.306 120.400 -0.250 0.000 1.909 187 K HA -0.309 4.011 4.320 0.000 0.000 0.242 187 K C 0.944 177.191 176.600 -0.588 0.000 1.617 187 K CA 1.520 57.244 56.287 -0.939 0.000 0.522 187 K CB -1.728 30.491 32.500 -0.469 0.000 0.770 187 K HN 0.479 nan 8.250 nan 0.000 0.792 188 N N 2.304 120.873 118.700 -0.217 0.000 2.520 188 N HA -0.134 4.606 4.740 0.000 0.000 0.185 188 N C 0.265 175.856 175.510 0.135 0.000 1.068 188 N CA 1.034 54.188 53.050 0.172 0.000 0.911 188 N CB -0.212 38.367 38.487 0.152 0.000 0.961 188 N HN 0.398 nan 8.380 nan 0.000 0.446 189 D N 1.703 122.155 120.400 0.087 0.000 2.671 189 D HA 0.025 4.665 4.640 0.000 0.000 0.228 189 D C 1.238 177.499 176.300 -0.066 0.000 1.102 189 D CA -0.203 53.832 54.000 0.058 0.000 1.044 189 D CB -0.049 40.825 40.800 0.123 0.000 1.113 189 D HN 0.248 nan 8.370 nan 0.000 0.480 190 R N 1.012 121.367 120.500 -0.241 0.000 2.105 190 R HA -0.126 4.214 4.340 0.000 0.000 0.239 190 R C 1.922 178.020 176.300 -0.337 0.000 1.135 190 R CA 1.560 57.261 56.100 -0.665 0.000 0.967 190 R CB -0.286 29.642 30.300 -0.621 0.000 0.861 190 R HN 0.369 nan 8.270 nan 0.000 0.442 191 G N -0.288 108.411 108.800 -0.168 0.000 2.440 191 G HA2 -0.336 3.625 3.960 0.000 0.000 0.218 191 G HA3 -0.336 3.625 3.960 0.000 0.000 0.218 191 G C 1.390 176.254 174.900 -0.060 0.000 1.154 191 G CA 1.024 46.068 45.100 -0.092 0.000 0.767 191 G HN 0.455 nan 8.290 nan 0.000 0.552 192 S N -0.629 115.058 115.700 -0.021 0.000 2.383 192 S HA -0.164 4.306 4.470 0.000 0.000 0.227 192 S C 2.139 176.678 174.600 -0.102 0.000 1.026 192 S CA 1.520 59.765 58.200 0.074 0.000 0.981 192 S CB -0.468 62.895 63.200 0.270 0.000 0.818 192 S HN 0.542 nan 8.310 nan 0.000 0.472 193 Y N 2.189 122.076 120.300 -0.688 0.000 2.145 193 Y HA -0.061 4.489 4.550 0.000 0.000 0.286 193 Y C 2.116 177.801 175.900 -0.358 0.000 1.145 193 Y CA 1.641 59.092 58.100 -1.081 0.000 1.148 193 Y CB -0.876 36.920 38.460 -1.107 0.000 0.981 193 Y HN 0.120 nan 8.280 nan 0.000 0.507 194 V N 1.083 120.686 119.914 -0.519 0.000 2.295 194 V HA -0.302 3.818 4.120 0.000 0.000 0.246 194 V C 2.136 178.197 176.094 -0.056 0.000 1.049 194 V CA 2.267 64.311 62.300 -0.427 0.000 1.024 194 V CB -0.720 30.966 31.823 -0.227 0.000 0.648 194 V HN 0.407 nan 8.190 nan 0.000 0.447 195 D N 0.065 120.517 120.400 0.088 0.000 2.097 195 D HA -0.153 4.487 4.640 0.000 0.000 0.195 195 D C 2.094 178.589 176.300 0.325 0.000 0.989 195 D CA 1.199 55.380 54.000 0.302 0.000 0.827 195 D CB -0.530 40.393 40.800 0.204 0.000 0.966 195 D HN 0.349 nan 8.370 nan 0.000 0.456 196 N N 0.027 118.859 118.700 0.219 0.000 2.149 196 N HA -0.164 4.576 4.740 0.000 0.000 0.188 196 N C 1.691 177.282 175.510 0.134 0.000 1.019 196 N CA 0.579 53.804 53.050 0.292 0.000 0.857 196 N CB -0.365 38.417 38.487 0.491 0.000 0.997 196 N HN 0.329 nan 8.380 nan 0.000 0.426 197 W N 1.167 122.342 121.300 -0.208 0.000 2.308 197 W HA -0.216 4.444 4.660 0.000 0.000 0.301 197 W C 1.481 177.787 176.519 -0.354 0.000 1.220 197 W CA 1.420 58.545 57.345 -0.366 0.000 1.240 197 W CB -0.886 28.180 29.460 -0.656 0.000 1.142 197 W HN 0.140 nan 8.180 nan 0.000 0.521 198 W N 0.337 121.538 121.300 -0.166 0.000 2.341 198 W HA -0.197 4.463 4.660 0.000 0.000 0.283 198 W C 1.946 178.224 176.519 -0.401 0.000 1.215 198 W CA 1.640 58.795 57.345 -0.315 0.000 1.211 198 W CB -1.099 28.368 29.460 0.011 0.000 1.131 198 W HN -0.037 nan 8.180 nan 0.000 0.552 199 N N -0.368 118.154 118.700 -0.296 0.000 2.550 199 N HA -0.079 4.661 4.740 0.000 0.000 0.186 199 N C 1.152 176.318 175.510 -0.574 0.000 1.110 199 N CA 1.199 53.936 53.050 -0.523 0.000 0.912 199 N CB -0.019 37.773 38.487 -1.159 0.000 0.968 199 N HN 0.106 nan 8.380 nan 0.000 0.448 200 V N -3.736 115.818 119.914 -0.598 0.000 3.253 200 V HA 0.299 4.419 4.120 0.000 0.000 0.320 200 V C 0.293 176.034 176.094 -0.588 0.000 1.442 200 V CA -0.472 61.533 62.300 -0.491 0.000 1.097 200 V CB -0.182 31.414 31.823 -0.379 0.000 1.008 200 V HN -0.207 nan 8.190 nan 0.000 0.463 201 V N 3.055 122.504 119.914 -0.776 0.000 2.450 201 V HA 0.049 4.169 4.120 0.000 0.000 0.281 201 V C 0.868 176.542 176.094 -0.699 0.000 1.019 201 V CA 0.617 62.332 62.300 -0.975 0.000 1.062 201 V CB 0.199 31.267 31.823 -1.259 0.000 0.979 201 V HN 0.754 nan 8.190 nan 0.000 0.477 202 N N 4.264 122.644 118.700 -0.533 0.000 2.807 202 N HA 0.088 4.828 4.740 0.000 0.000 0.259 202 N C 0.619 175.970 175.510 -0.264 0.000 1.149 202 N CA -0.477 52.404 53.050 -0.282 0.000 1.042 202 N CB 0.187 38.587 38.487 -0.145 0.000 1.367 202 N HN 0.763 nan 8.380 nan 0.000 0.516 203 W N 1.223 122.460 121.300 -0.106 0.000 2.538 203 W HA -0.130 4.530 4.660 0.000 0.000 0.254 203 W C 2.159 178.635 176.519 -0.071 0.000 1.249 203 W CA -0.087 57.200 57.345 -0.097 0.000 1.253 203 W CB 0.128 29.504 29.460 -0.140 0.000 1.130 203 W HN 0.566 nan 8.180 nan 0.000 0.618 204 D N 0.668 121.142 120.400 0.123 0.000 2.123 204 D HA -0.211 4.429 4.640 0.000 0.000 0.200 204 D C 1.468 177.799 176.300 0.051 0.000 0.976 204 D CA 1.777 55.821 54.000 0.073 0.000 0.831 204 D CB -0.185 40.640 40.800 0.041 0.000 0.974 204 D HN 0.218 nan 8.370 nan 0.000 0.469 205 D N -0.252 120.162 120.400 0.023 0.000 2.097 205 D HA -0.139 4.501 4.640 0.000 0.000 0.197 205 D C 2.283 178.600 176.300 0.029 0.000 0.984 205 D CA 1.401 55.411 54.000 0.017 0.000 0.826 205 D CB 0.123 40.921 40.800 -0.003 0.000 0.973 205 D HN 0.041 nan 8.370 nan 0.000 0.460 206 V N 0.337 120.268 119.914 0.029 0.000 2.332 206 V HA -0.217 3.903 4.120 0.000 0.000 0.248 206 V C 2.404 178.560 176.094 0.103 0.000 1.055 206 V CA 2.014 64.359 62.300 0.074 0.000 1.038 206 V CB -0.760 31.133 31.823 0.116 0.000 0.651 206 V HN 0.262 nan 8.190 nan 0.000 0.450 207 E N 0.604 120.872 120.200 0.113 0.000 2.058 207 E HA -0.245 4.105 4.350 0.000 0.000 0.194 207 E C 2.242 178.864 176.600 0.037 0.000 0.997 207 E CA 1.574 58.018 56.400 0.073 0.000 0.801 207 E CB -0.242 29.495 29.700 0.062 0.000 0.746 207 E HN 0.405 nan 8.360 nan 0.000 0.450 208 R N -0.075 120.445 120.500 0.033 0.000 2.091 208 R HA -0.000 4.340 4.340 0.000 0.000 0.238 208 R C 2.492 178.799 176.300 0.012 0.000 1.136 208 R CA 1.824 57.935 56.100 0.018 0.000 0.959 208 R CB -0.232 30.080 30.300 0.020 0.000 0.856 208 R HN 0.153 nan 8.270 nan 0.000 0.437 209 R N -0.324 120.190 120.500 0.024 0.000 2.081 209 R HA -0.113 4.227 4.340 0.000 0.000 0.235 209 R C 2.126 178.427 176.300 0.002 0.000 1.131 209 R CA 1.326 57.440 56.100 0.023 0.000 0.960 209 R CB -0.584 29.743 30.300 0.044 0.000 0.856 209 R HN 0.127 nan 8.270 nan 0.000 0.436 210 L N 1.148 122.376 121.223 0.008 0.000 2.131 210 L HA -0.173 4.167 4.340 0.000 0.000 0.210 210 L C 2.296 179.100 176.870 -0.109 0.000 1.092 210 L CA 1.765 56.580 54.840 -0.043 0.000 0.759 210 L CB -0.418 41.646 42.059 0.008 0.000 0.903 210 L HN 0.051 nan 8.230 nan 0.000 0.435 211 Q N -0.033 119.732 119.800 -0.058 0.000 2.079 211 Q HA -0.188 4.152 4.340 0.000 0.000 0.200 211 Q C 2.173 178.128 176.000 -0.074 0.000 0.974 211 Q CA 1.836 57.602 55.803 -0.063 0.000 0.840 211 Q CB -0.123 28.598 28.738 -0.030 0.000 0.898 211 Q HN 0.475 nan 8.270 nan 0.000 0.430 212 K N -0.318 120.051 120.400 -0.051 0.000 2.032 212 K HA -0.129 4.191 4.320 0.000 0.000 0.209 212 K C 2.037 178.597 176.600 -0.067 0.000 1.048 212 K CA 1.230 57.495 56.287 -0.038 0.000 0.927 212 K CB -0.337 32.156 32.500 -0.012 0.000 0.712 212 K HN 0.281 nan 8.250 nan 0.000 0.441 213 A N 1.715 124.461 122.820 -0.123 0.000 1.902 213 A HA -0.135 4.185 4.320 0.000 0.000 0.217 213 A C 2.163 179.504 177.584 -0.405 0.000 1.181 213 A CA 1.255 53.157 52.037 -0.225 0.000 0.623 213 A CB -0.666 18.123 19.000 -0.350 0.000 0.818 213 A HN 0.173 nan 8.150 nan 0.000 0.443 214 L N -0.233 120.740 121.223 -0.416 0.000 2.191 214 L HA -0.154 4.186 4.340 0.000 0.000 0.212 214 L C 1.353 178.165 176.870 -0.097 0.000 1.103 214 L CA 0.905 55.572 54.840 -0.287 0.000 0.769 214 L CB -0.581 41.367 42.059 -0.186 0.000 0.908 214 L HN 0.359 nan 8.230 nan 0.000 0.438 215 N N 0.429 119.087 118.700 -0.069 0.000 2.461 215 N HA 0.018 4.758 4.740 0.000 0.000 0.188 215 N C 1.275 176.792 175.510 0.011 0.000 1.134 215 N CA 0.919 53.959 53.050 -0.018 0.000 0.878 215 N CB 0.330 38.808 38.487 -0.015 0.000 0.972 215 N HN 0.368 nan 8.380 nan 0.000 0.456 216 G N 0.588 109.405 108.800 0.027 0.000 2.176 216 G HA2 -0.279 3.681 3.960 0.000 0.000 0.252 216 G HA3 -0.279 3.681 3.960 0.000 0.000 0.252 216 G C -0.135 174.799 174.900 0.056 0.000 1.024 216 G CA 0.020 45.163 45.100 0.073 0.000 0.755 216 G HN 0.397 nan 8.290 nan 0.000 0.507 217 Q N -0.867 118.954 119.800 0.035 0.000 2.240 217 Q HA 0.644 4.984 4.340 0.000 0.000 0.260 217 Q C 0.481 176.504 176.000 0.039 0.000 1.018 217 Q CA -1.215 54.606 55.803 0.030 0.000 0.898 217 Q CB 1.430 30.175 28.738 0.013 0.000 1.301 217 Q HN 0.201 nan 8.270 nan 0.000 0.469 218 I N 1.576 122.165 120.570 0.033 0.000 2.471 218 I HA 0.045 4.215 4.170 0.000 0.000 0.286 218 I C 0.485 176.617 176.117 0.025 0.000 1.079 218 I CA 0.178 61.497 61.300 0.033 0.000 1.398 218 I CB 0.625 38.640 38.000 0.024 0.000 1.403 218 I HN 0.722 nan 8.210 nan 0.000 0.530 219 A N 8.407 131.245 122.820 0.030 0.000 2.958 219 A HA 0.422 4.742 4.320 0.000 0.000 0.247 219 A C 0.238 177.833 177.584 0.017 0.000 1.679 219 A CA 0.084 52.136 52.037 0.024 0.000 1.345 219 A CB -0.663 18.360 19.000 0.039 0.000 1.013 219 A HN 0.670 nan 8.150 nan 0.000 0.641 220 L N -1.209 120.022 121.223 0.014 0.000 2.327 220 L HA 0.460 4.800 4.340 0.000 0.000 0.258 220 L C -0.254 176.627 176.870 0.017 0.000 1.024 220 L CA -1.405 53.443 54.840 0.012 0.000 0.825 220 L CB 1.598 43.661 42.059 0.007 0.000 1.386 220 L HN 0.394 nan 8.230 nan 0.000 0.417 221 K N 3.034 123.446 120.400 0.021 0.000 5.294 221 K HA -0.165 4.155 4.320 0.000 0.000 0.344 221 K C -0.985 175.627 176.600 0.019 0.000 0.909 221 K CA 0.126 56.427 56.287 0.023 0.000 1.081 221 K CB -0.943 31.570 32.500 0.021 0.000 1.814 221 K HN 0.444 nan 8.250 nan 0.000 0.407 222 L N 0.000 121.235 121.223 0.021 0.000 2.949 222 L HA 0.000 4.340 4.340 0.000 0.000 0.249 222 L CA 0.000 54.850 54.840 0.017 0.000 0.813 222 L CB 0.000 42.067 42.059 0.013 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502