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 2pb2_1_A DATA FIRST_RESID 24 DATA SEQUENCE ADFIPVKGKG SRVWDQQGKE YIDFAGGIAV TALGHCHPAL VEALKSQGET DATA SEQUENCE LWHTSNVFTN EPALRLGRKL IDATFAERVL FMNSGTEANE TAFKLARHYA DATA SEQUENCE CVRHSPFKTK IIAFHNAFHG RSLFTVSVGG QPKYSDGFGP KPADIIHVPF DATA SEQUENCE NDLHAVKAVM DDHTCAVVVE PIQGEGGVQA ATPEFLKGLR DLCDEHQALL DATA SEQUENCE VFDEVQCGMG RTGDLFAYMH YGVTPDILTS AKALGGGFPV SAMLTTQEIA DATA SEQUENCE SAFHXXXXGS TYGGNPLACA VAGAAFDIIN TPEVLQGIHT KRQQFVQHLQ DATA SEQUENCE AIDEQFDIFS DIRGMGLLIG AELKPKYKGR ARDFLYAGAE AGVMVLNAGA DATA SEQUENCE DVMRFAPSLV VEEADIHEGM QRFAQAVGKV VA 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.556 177.584 -0.047 0.000 1.274 24 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 24 A CB 0.000 18.759 19.000 -0.402 0.000 0.831 25 D N -0.377 120.067 120.400 0.072 0.000 2.350 25 D HA 0.207 4.846 4.640 -0.001 0.000 0.213 25 D C 0.126 176.524 176.300 0.164 0.000 1.031 25 D CA 1.023 55.085 54.000 0.103 0.000 0.861 25 D CB -0.019 40.856 40.800 0.126 0.000 0.926 25 D HN 0.435 nan 8.370 nan 0.000 0.520 26 F N -0.617 119.351 119.950 0.029 0.000 2.556 26 F HA 0.620 5.147 4.527 -0.001 0.000 0.327 26 F C -0.651 175.139 175.800 -0.017 0.000 1.059 26 F CA -1.346 56.667 58.000 0.022 0.000 0.953 26 F CB 0.984 40.016 39.000 0.054 0.000 1.227 26 F HN -0.373 nan 8.300 nan 0.000 0.478 27 I N 2.914 123.555 120.570 0.118 0.000 2.390 27 I HA 0.349 4.519 4.170 -0.001 0.000 0.283 27 I C -2.550 173.636 176.117 0.117 0.000 1.016 27 I CA -2.242 59.062 61.300 0.007 0.000 1.151 27 I CB 1.543 39.558 38.000 0.024 0.000 1.293 27 I HN 0.350 nan 8.210 nan 0.000 0.458 28 P HA -0.018 nan 4.420 nan 0.000 0.267 28 P C 0.768 178.116 177.300 0.080 0.000 1.205 28 P CA 0.026 63.188 63.100 0.103 0.000 0.765 28 P CB 0.890 32.592 31.700 0.004 0.000 0.828 29 V N 0.664 120.653 119.914 0.125 0.000 3.484 29 V HA 0.343 4.463 4.120 -0.001 0.000 0.252 29 V C 0.471 176.623 176.094 0.096 0.000 1.282 29 V CA 0.689 63.047 62.300 0.096 0.000 1.104 29 V CB -0.316 31.565 31.823 0.096 0.000 0.868 29 V HN 0.362 nan 8.190 nan 0.000 0.457 30 K N 0.108 120.602 120.400 0.157 0.000 2.523 30 K HA 0.669 4.989 4.320 -0.001 0.000 0.257 30 K C -0.850 175.910 176.600 0.266 0.000 0.932 30 K CA -0.010 56.386 56.287 0.182 0.000 0.812 30 K CB 2.222 34.809 32.500 0.144 0.000 1.326 30 K HN 0.410 nan 8.250 nan 0.000 0.433 31 G N 2.235 111.131 108.800 0.159 0.000 2.638 31 G HA2 0.572 4.532 3.960 -0.001 0.000 0.302 31 G HA3 0.572 4.532 3.960 -0.001 0.000 0.302 31 G C -1.832 173.251 174.900 0.306 0.000 1.365 31 G CA -0.435 44.706 45.100 0.068 0.000 0.987 31 G HN 0.367 nan 8.290 nan 0.000 0.495 32 K N 0.921 121.558 120.400 0.395 0.000 2.615 32 K HA 0.626 4.946 4.320 -0.001 0.000 0.249 32 K C 0.709 177.465 176.600 0.260 0.000 0.977 32 K CA 0.769 57.253 56.287 0.328 0.000 0.833 32 K CB 1.270 33.968 32.500 0.330 0.000 1.208 32 K HN 1.701 nan 8.250 nan 0.000 0.443 33 G N 2.015 110.945 108.800 0.217 0.000 2.596 33 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.304 33 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.304 33 G C 0.260 175.280 174.900 0.201 0.000 1.189 33 G CA 0.392 45.592 45.100 0.167 0.000 0.986 33 G HN 0.597 nan 8.290 nan 0.000 0.548 34 S N 1.354 117.141 115.700 0.146 0.000 2.574 34 S HA 0.411 4.880 4.470 -0.001 0.000 0.242 34 S C 0.687 175.306 174.600 0.032 0.000 0.982 34 S CA 0.042 58.326 58.200 0.139 0.000 0.977 34 S CB 0.175 63.466 63.200 0.151 0.000 0.814 34 S HN 0.544 nan 8.310 nan 0.000 0.464 35 R N 0.729 121.202 120.500 -0.045 0.000 2.670 35 R HA 0.711 5.051 4.340 -0.001 0.000 0.289 35 R C -1.293 174.665 176.300 -0.569 0.000 0.965 35 R CA -0.467 55.425 56.100 -0.348 0.000 0.899 35 R CB 1.993 32.020 30.300 -0.455 0.000 1.173 35 R HN 0.030 nan 8.270 nan 0.000 0.456 36 V N 2.282 121.790 119.914 -0.678 0.000 2.876 36 V HA 0.513 4.632 4.120 -0.001 0.000 0.312 36 V C -0.870 174.952 176.094 -0.453 0.000 1.085 36 V CA -0.848 61.186 62.300 -0.444 0.000 0.945 36 V CB 2.308 34.001 31.823 -0.218 0.000 1.017 36 V HN 0.649 nan 8.190 nan 0.000 0.428 37 W N 2.234 123.592 121.300 0.095 0.000 2.702 37 W HA 0.461 5.121 4.660 -0.001 0.000 0.331 37 W C -0.512 176.109 176.519 0.169 0.000 1.049 37 W CA -0.639 56.788 57.345 0.137 0.000 1.230 37 W CB 2.252 31.745 29.460 0.054 0.000 1.408 37 W HN 0.791 nan 8.180 nan 0.000 0.492 38 D N -0.286 120.377 120.400 0.438 0.000 2.511 38 D HA 0.087 4.726 4.640 -0.001 0.000 0.276 38 D C 0.883 177.336 176.300 0.255 0.000 1.220 38 D CA -0.215 54.003 54.000 0.364 0.000 1.077 38 D CB 0.526 41.607 40.800 0.469 0.000 1.126 38 D HN 0.370 nan 8.370 nan 0.000 0.583 39 Q N -1.428 118.493 119.800 0.201 0.000 2.226 39 Q HA -0.143 4.196 4.340 -0.001 0.000 0.204 39 Q C 1.453 177.520 176.000 0.112 0.000 0.975 39 Q CA 1.196 57.079 55.803 0.133 0.000 0.866 39 Q CB -0.111 28.691 28.738 0.108 0.000 0.915 39 Q HN 0.423 nan 8.270 nan 0.000 0.440 40 Q N -1.034 118.842 119.800 0.126 0.000 2.403 40 Q HA 0.117 4.457 4.340 -0.001 0.000 0.203 40 Q C 0.915 176.967 176.000 0.085 0.000 0.932 40 Q CA 0.713 56.569 55.803 0.087 0.000 0.945 40 Q CB 0.714 29.497 28.738 0.074 0.000 1.045 40 Q HN 0.493 nan 8.270 nan 0.000 0.511 41 G N 0.744 109.625 108.800 0.135 0.000 2.159 41 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.256 41 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.256 41 G C 0.125 175.148 174.900 0.206 0.000 0.977 41 G CA 0.263 45.465 45.100 0.169 0.000 0.652 41 G HN 0.300 nan 8.290 nan 0.000 0.531 42 K N 1.006 121.459 120.400 0.089 0.000 2.412 42 K HA 0.338 4.657 4.320 -0.001 0.000 0.281 42 K C 0.275 176.721 176.600 -0.256 0.000 1.027 42 K CA -0.054 56.149 56.287 -0.139 0.000 0.989 42 K CB 0.297 32.611 32.500 -0.312 0.000 0.935 42 K HN 0.375 nan 8.250 nan 0.000 0.475 43 E N 3.646 123.612 120.200 -0.390 0.000 2.197 43 E HA 0.164 4.513 4.350 -0.001 0.000 0.281 43 E C -1.433 174.743 176.600 -0.708 0.000 0.995 43 E CA -0.625 55.427 56.400 -0.581 0.000 0.808 43 E CB 0.576 30.068 29.700 -0.347 0.000 1.093 43 E HN 0.423 nan 8.360 nan 0.000 0.394 44 Y N 2.867 122.858 120.300 -0.514 0.000 2.524 44 Y HA 0.374 4.923 4.550 -0.001 0.000 0.344 44 Y C 0.019 175.689 175.900 -0.383 0.000 1.012 44 Y CA -1.207 56.664 58.100 -0.382 0.000 1.068 44 Y CB 1.185 39.454 38.460 -0.320 0.000 1.249 44 Y HN 0.356 nan 8.280 nan 0.000 0.468 45 I N 1.994 122.453 120.570 -0.186 0.000 2.353 45 I HA 0.134 4.303 4.170 -0.001 0.000 0.293 45 I C -0.379 175.542 176.117 -0.326 0.000 0.992 45 I CA -0.631 60.484 61.300 -0.308 0.000 1.268 45 I CB 1.143 38.855 38.000 -0.479 0.000 1.387 45 I HN 0.614 nan 8.210 nan 0.000 0.478 46 D N 6.224 126.513 120.400 -0.185 0.000 2.428 46 D HA 0.258 4.898 4.640 -0.001 0.000 0.221 46 D C 0.155 176.542 176.300 0.145 0.000 1.123 46 D CA -0.121 53.867 54.000 -0.020 0.000 0.869 46 D CB 0.211 41.086 40.800 0.124 0.000 1.032 46 D HN 0.362 nan 8.370 nan 0.000 0.506 47 F N 1.562 121.568 119.950 0.093 0.000 2.664 47 F HA 0.254 4.781 4.527 -0.001 0.000 0.303 47 F C 1.750 177.537 175.800 -0.022 0.000 1.092 47 F CA -0.477 57.581 58.000 0.097 0.000 1.305 47 F CB 0.764 39.912 39.000 0.246 0.000 1.054 47 F HN 0.436 nan 8.300 nan 0.000 0.565 48 A N -0.091 122.802 122.820 0.122 0.000 1.993 48 A HA 0.398 4.717 4.320 -0.001 0.000 0.207 48 A C 1.926 179.506 177.584 -0.007 0.000 1.224 48 A CA 0.770 52.809 52.037 0.003 0.000 0.749 48 A CB -0.665 18.316 19.000 -0.032 0.000 0.884 48 A HN 0.370 nan 8.150 nan 0.000 0.467 49 G N -0.662 108.153 108.800 0.025 0.000 2.305 49 G HA2 0.153 4.113 3.960 -0.001 0.000 0.287 49 G HA3 0.153 4.113 3.960 -0.001 0.000 0.287 49 G C 1.416 176.295 174.900 -0.035 0.000 1.036 49 G CA 0.793 45.882 45.100 -0.019 0.000 0.887 49 G HN 2.057 nan 8.290 nan 0.000 0.505 50 G N -0.494 108.301 108.800 -0.009 0.000 2.305 50 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.287 50 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.287 50 G C 0.728 175.601 174.900 -0.044 0.000 1.036 50 G CA 0.380 45.468 45.100 -0.020 0.000 0.887 50 G HN 2.191 nan 8.290 nan 0.000 0.505 51 I N -3.628 116.905 120.570 -0.061 0.000 6.579 51 I HA -0.167 4.003 4.170 -0.001 0.000 0.126 51 I C 1.388 177.467 176.117 -0.063 0.000 1.827 51 I CA 0.466 61.719 61.300 -0.078 0.000 2.040 51 I CB -1.925 36.018 38.000 -0.094 0.000 3.510 51 I HN 2.200 nan 8.210 nan 0.000 0.170 52 A N 0.911 123.694 122.820 -0.063 0.000 2.860 52 A HA -0.194 4.126 4.320 -0.001 0.000 0.267 52 A C 1.032 178.591 177.584 -0.042 0.000 1.421 52 A CA 1.355 53.357 52.037 -0.058 0.000 0.831 52 A CB -1.750 17.213 19.000 -0.061 0.000 1.041 52 A HN 0.770 nan 8.150 nan 0.000 0.623 53 V N -0.195 119.695 119.914 -0.041 0.000 2.521 53 V HA 0.001 4.121 4.120 -0.001 0.000 0.239 53 V C 1.803 177.868 176.094 -0.047 0.000 1.053 53 V CA 1.968 64.251 62.300 -0.028 0.000 1.073 53 V CB -0.218 31.595 31.823 -0.018 0.000 0.746 53 V HN 1.128 nan 8.190 nan 0.000 0.476 54 T N 0.035 114.537 114.554 -0.087 0.000 3.842 54 T HA 0.413 4.762 4.350 -0.001 0.000 0.267 54 T C 0.998 175.635 174.700 -0.105 0.000 1.173 54 T CA 0.443 62.462 62.100 -0.136 0.000 1.142 54 T CB 0.617 69.291 68.868 -0.323 0.000 1.191 54 T HN 0.344 nan 8.240 nan 0.000 0.895 55 A N 2.555 125.330 122.820 -0.074 0.000 2.119 55 A HA 0.277 4.596 4.320 -0.001 0.000 0.217 55 A C 1.732 179.281 177.584 -0.059 0.000 1.153 55 A CA 0.510 52.506 52.037 -0.068 0.000 0.692 55 A CB -0.258 18.698 19.000 -0.074 0.000 0.799 55 A HN 0.765 nan 8.150 nan 0.000 0.458 56 L N -1.172 120.017 121.223 -0.057 0.000 3.014 56 L HA 0.398 4.738 4.340 -0.001 0.000 0.263 56 L C 1.030 177.946 176.870 0.077 0.000 1.207 56 L CA 0.078 54.907 54.840 -0.019 0.000 1.017 56 L CB -0.164 41.796 42.059 -0.165 0.000 1.360 56 L HN 0.534 nan 8.230 nan 0.000 0.560 57 G N 0.024 108.820 108.800 -0.006 0.000 2.741 57 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.222 57 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.222 57 G C -0.579 174.267 174.900 -0.090 0.000 1.364 57 G CA -0.759 44.323 45.100 -0.030 0.000 0.866 57 G HN 0.269 nan 8.290 nan 0.000 0.555 58 H N -0.772 118.363 119.070 0.107 0.000 2.548 58 H HA 0.343 4.898 4.556 -0.001 0.000 0.331 58 H C 1.289 176.690 175.328 0.121 0.000 1.093 58 H CA 0.600 56.712 56.048 0.108 0.000 1.367 58 H CB 0.746 30.574 29.762 0.111 0.000 1.455 58 H HN 1.222 nan 8.280 nan 0.000 0.519 59 C N 3.073 122.506 119.300 0.221 0.000 3.899 59 C HA -0.194 4.266 4.460 -0.001 0.000 0.297 59 C C 1.148 176.227 174.990 0.148 0.000 1.371 59 C CA 0.222 59.339 59.018 0.165 0.000 2.088 59 C CB -3.010 24.817 27.740 0.146 0.000 1.346 59 C HN 0.768 nan 8.230 nan 0.000 0.658 60 H N 2.644 121.755 119.070 0.069 0.000 3.004 60 H HA 0.076 4.632 4.556 -0.001 0.000 0.316 60 H C -0.727 174.626 175.328 0.042 0.000 1.014 60 H CA -0.453 55.625 56.048 0.050 0.000 1.454 60 H CB 1.162 30.943 29.762 0.031 0.000 1.472 60 H HN 0.270 nan 8.280 nan 0.000 0.571 61 P HA -0.189 nan 4.420 nan 0.000 0.216 61 P C 1.104 178.488 177.300 0.140 0.000 1.150 61 P CA 1.929 65.045 63.100 0.027 0.000 0.843 61 P CB 0.050 31.711 31.700 -0.065 0.000 0.787 62 A N -0.158 122.857 122.820 0.325 0.000 1.930 62 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 62 A C 2.416 180.077 177.584 0.128 0.000 1.175 62 A CA 1.186 53.354 52.037 0.218 0.000 0.627 62 A CB -1.365 17.766 19.000 0.219 0.000 0.815 62 A HN 0.120 nan 8.150 nan 0.000 0.443 63 L N -0.623 120.693 121.223 0.155 0.000 2.131 63 L HA -0.085 4.254 4.340 -0.001 0.000 0.206 63 L C 2.445 179.353 176.870 0.064 0.000 1.087 63 L CA 0.749 55.628 54.840 0.065 0.000 0.767 63 L CB -0.689 41.403 42.059 0.055 0.000 0.917 63 L HN 0.217 nan 8.230 nan 0.000 0.441 64 V N 0.282 120.250 119.914 0.091 0.000 2.343 64 V HA -0.257 3.863 4.120 -0.001 0.000 0.247 64 V C 2.553 178.672 176.094 0.042 0.000 1.051 64 V CA 1.963 64.302 62.300 0.065 0.000 1.036 64 V CB -0.412 31.452 31.823 0.068 0.000 0.654 64 V HN 0.420 nan 8.190 nan 0.000 0.451 65 E N 1.063 121.290 120.200 0.045 0.000 2.077 65 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 65 E C 2.103 178.709 176.600 0.009 0.000 0.989 65 E CA 1.822 58.239 56.400 0.029 0.000 0.800 65 E CB -0.526 29.195 29.700 0.035 0.000 0.746 65 E HN 0.493 nan 8.360 nan 0.000 0.452 66 A N 0.469 123.289 122.820 -0.001 0.000 1.902 66 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 66 A C 2.274 179.820 177.584 -0.065 0.000 1.181 66 A CA 1.518 53.533 52.037 -0.037 0.000 0.623 66 A CB -0.883 18.085 19.000 -0.053 0.000 0.818 66 A HN 0.394 nan 8.150 nan 0.000 0.443 67 L N -0.281 120.910 121.223 -0.053 0.000 2.017 67 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 67 L C 2.307 179.143 176.870 -0.057 0.000 1.073 67 L CA 2.270 57.068 54.840 -0.070 0.000 0.745 67 L CB -0.327 41.729 42.059 -0.005 0.000 0.894 67 L HN 0.323 nan 8.230 nan 0.000 0.432 68 K N -1.324 119.069 120.400 -0.012 0.000 2.057 68 K HA -0.124 4.196 4.320 -0.001 0.000 0.206 68 K C 2.350 178.963 176.600 0.021 0.000 1.050 68 K CA 1.389 57.685 56.287 0.014 0.000 0.935 68 K CB -0.284 32.231 32.500 0.026 0.000 0.715 68 K HN 0.371 nan 8.250 nan 0.000 0.439 69 S N 0.903 116.607 115.700 0.006 0.000 2.355 69 S HA -0.194 4.276 4.470 -0.001 0.000 0.222 69 S C 2.113 176.720 174.600 0.010 0.000 1.031 69 S CA 1.402 59.608 58.200 0.010 0.000 0.993 69 S CB -0.058 63.142 63.200 0.000 0.000 0.859 69 S HN 0.181 nan 8.310 nan 0.000 0.453 70 Q N 0.777 120.564 119.800 -0.023 0.000 2.172 70 Q HA 0.140 4.480 4.340 -0.001 0.000 0.200 70 Q C 1.966 177.982 176.000 0.026 0.000 0.964 70 Q CA 1.777 57.564 55.803 -0.027 0.000 0.855 70 Q CB -1.151 27.527 28.738 -0.101 0.000 0.918 70 Q HN 0.574 nan 8.270 nan 0.000 0.444 71 G N 0.467 109.263 108.800 -0.008 0.000 2.470 71 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.220 71 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.220 71 G C 0.912 176.057 174.900 0.409 0.000 1.121 71 G CA 0.954 46.105 45.100 0.086 0.000 0.766 71 G HN 0.659 nan 8.290 nan 0.000 0.553 72 E N -0.708 119.620 120.200 0.213 0.000 2.481 72 E HA 0.146 4.496 4.350 -0.001 0.000 0.198 72 E C 1.331 178.006 176.600 0.125 0.000 1.027 72 E CA 0.479 56.980 56.400 0.170 0.000 0.900 72 E CB 0.224 29.986 29.700 0.103 0.000 0.993 72 E HN 0.237 nan 8.360 nan 0.000 0.482 73 T N 0.438 115.076 114.554 0.139 0.000 3.205 73 T HA 0.258 4.608 4.350 -0.001 0.000 0.238 73 T C -0.254 174.507 174.700 0.103 0.000 0.974 73 T CA 0.177 62.328 62.100 0.087 0.000 1.246 73 T CB 0.364 69.261 68.868 0.050 0.000 1.007 73 T HN 0.113 nan 8.240 nan 0.000 0.414 74 L N 0.183 121.509 121.223 0.172 0.000 2.705 74 L HA 0.393 4.732 4.340 -0.001 0.000 0.260 74 L C -1.511 175.551 176.870 0.320 0.000 0.921 74 L CA -0.548 54.403 54.840 0.185 0.000 0.948 74 L CB 1.363 43.458 42.059 0.061 0.000 1.427 74 L HN 0.105 nan 8.230 nan 0.000 0.432 75 W N 2.040 123.352 121.300 0.020 0.000 2.580 75 W HA 0.291 4.950 4.660 -0.001 0.000 0.287 75 W C 0.737 177.309 176.519 0.088 0.000 1.175 75 W CA 0.466 57.844 57.345 0.056 0.000 1.409 75 W CB 0.028 29.542 29.460 0.090 0.000 1.101 75 W HN 0.546 nan 8.180 nan 0.000 0.558 76 H N -0.395 118.812 119.070 0.229 0.000 2.759 76 H HA 0.390 4.946 4.556 -0.001 0.000 0.354 76 H C -0.952 174.409 175.328 0.055 0.000 1.074 76 H CA 0.016 56.144 56.048 0.132 0.000 1.226 76 H CB 2.145 31.997 29.762 0.149 0.000 1.648 76 H HN -0.085 nan 8.280 nan 0.000 0.529 77 T N 1.296 115.518 114.554 -0.554 0.000 2.906 77 T HA 0.427 4.777 4.350 -0.001 0.000 0.295 77 T C 0.200 174.519 174.700 -0.634 0.000 1.061 77 T CA -0.808 61.031 62.100 -0.435 0.000 1.000 77 T CB 1.588 70.360 68.868 -0.160 0.000 1.103 77 T HN 0.579 nan 8.240 nan 0.000 0.486 78 S N 1.665 117.250 115.700 -0.192 0.000 2.634 78 S HA 0.230 4.699 4.470 -0.001 0.000 0.261 78 S C 0.822 175.388 174.600 -0.056 0.000 1.271 78 S CA -0.557 57.616 58.200 -0.046 0.000 0.985 78 S CB -0.028 63.245 63.200 0.122 0.000 0.968 78 S HN 0.671 nan 8.310 nan 0.000 0.568 79 N N -0.033 118.608 118.700 -0.099 0.000 2.550 79 N HA 0.020 4.760 4.740 -0.001 0.000 0.186 79 N C 1.397 176.788 175.510 -0.198 0.000 1.110 79 N CA 0.301 53.192 53.050 -0.266 0.000 0.912 79 N CB -0.725 37.569 38.487 -0.323 0.000 0.968 79 N HN 0.435 nan 8.380 nan 0.000 0.448 80 V N -0.091 119.744 119.914 -0.131 0.000 2.407 80 V HA -0.114 4.006 4.120 -0.001 0.000 0.248 80 V C 0.592 176.435 176.094 -0.419 0.000 1.055 80 V CA 1.236 63.365 62.300 -0.285 0.000 1.049 80 V CB -0.429 31.120 31.823 -0.458 0.000 0.662 80 V HN 0.067 nan 8.190 nan 0.000 0.455 81 F N -1.021 118.892 119.950 -0.061 0.000 2.470 81 F HA 0.518 5.045 4.527 -0.001 0.000 0.329 81 F C 0.616 176.367 175.800 -0.081 0.000 1.072 81 F CA -0.373 57.594 58.000 -0.055 0.000 0.989 81 F CB 1.392 40.357 39.000 -0.059 0.000 1.193 81 F HN -0.274 nan 8.300 nan 0.000 0.481 82 T N 0.793 115.441 114.554 0.156 0.000 2.880 82 T HA 0.582 4.931 4.350 -0.001 0.000 0.279 82 T C -0.935 173.802 174.700 0.062 0.000 0.990 82 T CA -0.512 61.634 62.100 0.076 0.000 0.938 82 T CB 0.658 69.568 68.868 0.070 0.000 1.206 82 T HN 0.814 nan 8.240 nan 0.000 0.573 83 N N -0.806 117.903 118.700 0.014 0.000 2.708 83 N HA 0.333 5.072 4.740 -0.001 0.000 0.257 83 N C 0.248 175.742 175.510 -0.027 0.000 1.373 83 N CA -0.823 52.216 53.050 -0.018 0.000 0.843 83 N CB 0.910 39.365 38.487 -0.053 0.000 1.503 83 N HN 0.530 nan 8.380 nan 0.000 0.504 84 E N -0.608 119.572 120.200 -0.034 0.000 2.051 84 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 84 E C -0.985 175.581 176.600 -0.057 0.000 0.991 84 E CA 1.500 57.880 56.400 -0.034 0.000 0.799 84 E CB -0.881 28.801 29.700 -0.029 0.000 0.748 84 E HN 0.535 nan 8.360 nan 0.000 0.449 85 P HA -0.176 nan 4.420 nan 0.000 0.215 85 P C 1.110 178.306 177.300 -0.174 0.000 1.153 85 P CA 1.825 64.845 63.100 -0.134 0.000 0.853 85 P CB -0.010 31.590 31.700 -0.166 0.000 0.788 86 A N -0.762 121.956 122.820 -0.170 0.000 1.898 86 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 86 A C 2.231 179.832 177.584 0.029 0.000 1.181 86 A CA 1.342 53.275 52.037 -0.173 0.000 0.620 86 A CB -1.635 17.314 19.000 -0.085 0.000 0.819 86 A HN 0.100 nan 8.150 nan 0.000 0.442 87 L N -1.136 120.098 121.223 0.019 0.000 2.017 87 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 87 L C 2.903 179.780 176.870 0.012 0.000 1.073 87 L CA 1.626 56.488 54.840 0.038 0.000 0.745 87 L CB -0.429 41.642 42.059 0.019 0.000 0.894 87 L HN 0.341 nan 8.230 nan 0.000 0.432 88 R N -0.546 119.938 120.500 -0.027 0.000 2.081 88 R HA -0.177 4.162 4.340 -0.001 0.000 0.235 88 R C 2.181 178.434 176.300 -0.080 0.000 1.131 88 R CA 1.250 57.321 56.100 -0.049 0.000 0.960 88 R CB -0.496 29.769 30.300 -0.057 0.000 0.856 88 R HN 0.159 nan 8.270 nan 0.000 0.436 89 L N 0.403 121.570 121.223 -0.094 0.000 2.056 89 L HA 0.009 4.349 4.340 -0.001 0.000 0.207 89 L C 2.094 178.969 176.870 0.008 0.000 1.078 89 L CA 2.085 56.851 54.840 -0.122 0.000 0.749 89 L CB -0.971 40.969 42.059 -0.198 0.000 0.901 89 L HN 0.193 nan 8.230 nan 0.000 0.433 90 G N -1.189 107.729 108.800 0.197 0.000 2.446 90 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.217 90 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.217 90 G C 1.825 176.714 174.900 -0.018 0.000 1.168 90 G CA 0.987 46.175 45.100 0.147 0.000 0.771 90 G HN 0.345 nan 8.290 nan 0.000 0.551 91 R N 0.480 120.963 120.500 -0.028 0.000 2.091 91 R HA -0.013 4.327 4.340 -0.001 0.000 0.238 91 R C 2.694 178.941 176.300 -0.089 0.000 1.136 91 R CA 2.174 58.245 56.100 -0.048 0.000 0.959 91 R CB -0.788 29.493 30.300 -0.031 0.000 0.856 91 R HN 0.599 nan 8.270 nan 0.000 0.437 92 K N -0.052 120.237 120.400 -0.185 0.000 2.057 92 K HA 0.017 4.337 4.320 -0.001 0.000 0.207 92 K C 2.330 178.712 176.600 -0.364 0.000 1.049 92 K CA 1.888 57.971 56.287 -0.340 0.000 0.931 92 K CB -0.295 31.790 32.500 -0.692 0.000 0.714 92 K HN 0.255 nan 8.250 nan 0.000 0.440 93 L N 0.613 121.628 121.223 -0.347 0.000 2.093 93 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 93 L C 2.250 179.106 176.870 -0.024 0.000 1.085 93 L CA 0.969 55.754 54.840 -0.092 0.000 0.755 93 L CB -0.254 41.784 42.059 -0.035 0.000 0.904 93 L HN 0.159 nan 8.230 nan 0.000 0.435 94 I N -0.297 120.228 120.570 -0.075 0.000 2.202 94 I HA -0.285 3.885 4.170 -0.001 0.000 0.242 94 I C 1.997 178.106 176.117 -0.013 0.000 1.091 94 I CA 1.199 62.452 61.300 -0.077 0.000 1.368 94 I CB -0.302 37.650 38.000 -0.080 0.000 1.058 94 I HN 0.233 nan 8.210 nan 0.000 0.410 95 D N 0.814 121.223 120.400 0.015 0.000 2.178 95 D HA -0.107 4.532 4.640 -0.001 0.000 0.201 95 D C 2.038 178.406 176.300 0.114 0.000 0.980 95 D CA 1.417 55.451 54.000 0.056 0.000 0.842 95 D CB -0.017 40.817 40.800 0.056 0.000 0.948 95 D HN 0.366 nan 8.370 nan 0.000 0.472 96 A N -0.177 122.749 122.820 0.177 0.000 2.195 96 A HA 0.186 4.505 4.320 -0.001 0.000 0.210 96 A C 1.225 178.974 177.584 0.274 0.000 1.165 96 A CA 0.851 53.047 52.037 0.264 0.000 0.806 96 A CB 0.042 19.321 19.000 0.465 0.000 0.847 96 A HN 0.322 nan 8.150 nan 0.000 0.482 97 T N -4.863 109.825 114.554 0.222 0.000 2.742 97 T HA 0.461 4.811 4.350 -0.001 0.000 0.282 97 T C 0.741 175.538 174.700 0.161 0.000 1.025 97 T CA 0.033 62.298 62.100 0.275 0.000 1.020 97 T CB 0.341 69.320 68.868 0.187 0.000 1.317 97 T HN 0.589 nan 8.240 nan 0.000 0.538 98 F N 0.836 120.870 119.950 0.139 0.000 2.451 98 F HA 0.503 5.030 4.527 -0.001 0.000 0.299 98 F C 1.006 176.773 175.800 -0.055 0.000 1.101 98 F CA -0.487 57.515 58.000 0.003 0.000 1.436 98 F CB -1.187 37.736 39.000 -0.128 0.000 1.074 98 F HN 0.711 nan 8.300 nan 0.000 0.553 99 A N 1.149 123.424 122.820 -0.908 0.000 2.483 99 A HA 0.211 4.531 4.320 -0.001 0.000 0.238 99 A C 0.956 178.348 177.584 -0.320 0.000 1.070 99 A CA 0.075 51.646 52.037 -0.776 0.000 0.770 99 A CB 0.108 18.675 19.000 -0.721 0.000 1.008 99 A HN 0.622 nan 8.150 nan 0.000 0.497 100 E N 0.248 120.305 120.200 -0.238 0.000 2.453 100 E HA 0.105 4.455 4.350 -0.001 0.000 0.211 100 E C -0.173 176.350 176.600 -0.127 0.000 0.897 100 E CA 0.001 56.321 56.400 -0.133 0.000 1.063 100 E CB 0.538 30.188 29.700 -0.083 0.000 1.080 100 E HN 0.522 nan 8.360 nan 0.000 0.512 101 R N 0.866 121.267 120.500 -0.166 0.000 2.673 101 R HA 0.540 4.880 4.340 -0.001 0.000 0.281 101 R C -1.150 175.026 176.300 -0.206 0.000 0.991 101 R CA -0.736 55.277 56.100 -0.144 0.000 0.896 101 R CB 2.329 32.568 30.300 -0.102 0.000 1.201 101 R HN -0.156 nan 8.270 nan 0.000 0.457 102 V N 3.483 123.260 119.914 -0.229 0.000 2.638 102 V HA 0.489 4.609 4.120 -0.001 0.000 0.306 102 V C -0.858 174.997 176.094 -0.398 0.000 1.052 102 V CA -0.883 61.187 62.300 -0.383 0.000 0.885 102 V CB 2.284 33.769 31.823 -0.564 0.000 0.999 102 V HN 0.456 nan 8.190 nan 0.000 0.424 103 L N 4.784 125.795 121.223 -0.353 0.000 2.325 103 L HA 0.603 4.943 4.340 -0.001 0.000 0.281 103 L C -0.628 176.079 176.870 -0.273 0.000 1.004 103 L CA 0.183 54.910 54.840 -0.188 0.000 0.823 103 L CB 1.316 43.399 42.059 0.041 0.000 1.236 103 L HN 0.429 nan 8.230 nan 0.000 0.415 104 F N 3.842 123.817 119.950 0.042 0.000 2.399 104 F HA 0.641 5.168 4.527 -0.001 0.000 0.334 104 F C 0.523 176.335 175.800 0.019 0.000 1.097 104 F CA -0.488 57.522 58.000 0.017 0.000 1.076 104 F CB 1.343 40.334 39.000 -0.014 0.000 1.162 104 F HN 0.304 nan 8.300 nan 0.000 0.495 105 M N 1.230 120.972 119.600 0.238 0.000 3.022 105 M HA 0.306 4.785 4.480 -0.001 0.000 0.289 105 M C 0.227 176.611 176.300 0.141 0.000 1.256 105 M CA -0.611 54.777 55.300 0.146 0.000 0.750 105 M CB 1.075 33.734 32.600 0.098 0.000 1.788 105 M HN 0.404 nan 8.290 nan 0.000 0.428 106 N N -0.010 118.756 118.700 0.109 0.000 2.482 106 N HA 0.061 4.801 4.740 -0.001 0.000 0.179 106 N C 0.248 175.815 175.510 0.096 0.000 1.039 106 N CA 0.457 53.573 53.050 0.109 0.000 0.884 106 N CB 0.727 39.270 38.487 0.092 0.000 1.113 106 N HN 0.658 nan 8.380 nan 0.000 0.440 107 S N -1.509 114.237 115.700 0.076 0.000 2.632 107 S HA 0.601 5.071 4.470 -0.001 0.000 0.289 107 S C 1.073 175.706 174.600 0.056 0.000 1.115 107 S CA -0.442 57.797 58.200 0.064 0.000 0.889 107 S CB 1.794 65.022 63.200 0.046 0.000 1.116 107 S HN 0.071 nan 8.310 nan 0.000 0.486 108 G N 0.845 109.680 108.800 0.059 0.000 2.422 108 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.218 108 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.218 108 G C 1.086 175.982 174.900 -0.008 0.000 1.146 108 G CA 1.448 46.577 45.100 0.048 0.000 0.769 108 G HN 0.759 nan 8.290 nan 0.000 0.547 109 T N 0.894 115.441 114.554 -0.012 0.000 2.684 109 T HA -0.104 4.246 4.350 -0.001 0.000 0.267 109 T C 2.164 176.821 174.700 -0.073 0.000 1.036 109 T CA 1.573 63.639 62.100 -0.058 0.000 1.148 109 T CB -0.206 68.643 68.868 -0.031 0.000 0.863 109 T HN 0.465 nan 8.240 nan 0.000 0.436 110 E N 0.841 121.025 120.200 -0.027 0.000 2.110 110 E HA -0.062 4.288 4.350 -0.001 0.000 0.193 110 E C 2.584 179.159 176.600 -0.043 0.000 0.988 110 E CA 0.924 57.314 56.400 -0.016 0.000 0.804 110 E CB -0.212 29.502 29.700 0.023 0.000 0.745 110 E HN 0.485 nan 8.360 nan 0.000 0.458 111 A N 1.802 124.597 122.820 -0.041 0.000 1.877 111 A HA -0.211 4.109 4.320 -0.001 0.000 0.216 111 A C 1.895 179.365 177.584 -0.189 0.000 1.186 111 A CA 1.470 53.473 52.037 -0.057 0.000 0.620 111 A CB -0.439 18.558 19.000 -0.006 0.000 0.822 111 A HN 0.131 nan 8.150 nan 0.000 0.443 112 N N -0.017 118.497 118.700 -0.309 0.000 2.166 112 N HA -0.118 4.622 4.740 -0.001 0.000 0.186 112 N C 1.649 176.537 175.510 -1.036 0.000 1.019 112 N CA 1.227 53.812 53.050 -0.774 0.000 0.856 112 N CB -0.361 37.715 38.487 -0.684 0.000 0.993 112 N HN 0.475 nan 8.380 nan 0.000 0.426 113 E N 0.326 120.249 120.200 -0.461 0.000 2.058 113 E HA -0.122 4.228 4.350 -0.001 0.000 0.194 113 E C 1.756 178.326 176.600 -0.051 0.000 0.997 113 E CA 1.300 57.602 56.400 -0.163 0.000 0.801 113 E CB -0.457 29.247 29.700 0.008 0.000 0.746 113 E HN 0.392 nan 8.360 nan 0.000 0.450 114 T N 1.282 115.806 114.554 -0.050 0.000 2.746 114 T HA -0.123 4.227 4.350 -0.001 0.000 0.267 114 T C 1.980 176.743 174.700 0.104 0.000 1.039 114 T CA 1.514 63.666 62.100 0.086 0.000 1.142 114 T CB -0.259 68.658 68.868 0.082 0.000 0.866 114 T HN 0.276 nan 8.240 nan 0.000 0.444 115 A N 1.458 124.228 122.820 -0.082 0.000 1.877 115 A HA -0.026 4.293 4.320 -0.001 0.000 0.216 115 A C 1.964 179.623 177.584 0.126 0.000 1.186 115 A CA 1.425 53.431 52.037 -0.050 0.000 0.620 115 A CB -0.895 18.014 19.000 -0.152 0.000 0.822 115 A HN 0.431 nan 8.150 nan 0.000 0.443 116 F N 0.223 120.180 119.950 0.011 0.000 2.146 116 F HA -0.016 4.510 4.527 -0.001 0.000 0.298 116 F C 2.187 178.128 175.800 0.234 0.000 1.096 116 F CA 1.010 59.021 58.000 0.018 0.000 1.275 116 F CB -0.996 37.840 39.000 -0.273 0.000 1.008 116 F HN 0.172 nan 8.300 nan 0.000 0.480 117 K N -0.007 120.688 120.400 0.491 0.000 2.063 117 K HA -0.186 4.134 4.320 -0.001 0.000 0.208 117 K C 2.060 178.886 176.600 0.376 0.000 1.048 117 K CA 1.252 57.804 56.287 0.441 0.000 0.928 117 K CB -0.625 32.110 32.500 0.392 0.000 0.713 117 K HN 0.137 nan 8.250 nan 0.000 0.442 118 L N 1.025 122.402 121.223 0.257 0.000 2.027 118 L HA -0.102 4.238 4.340 -0.001 0.000 0.206 118 L C 2.198 179.054 176.870 -0.024 0.000 1.074 118 L CA 1.823 56.569 54.840 -0.157 0.000 0.745 118 L CB -0.745 41.094 42.059 -0.367 0.000 0.898 118 L HN 0.116 nan 8.230 nan 0.000 0.433 119 A N -0.518 122.338 122.820 0.061 0.000 1.908 119 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 119 A C 2.396 180.064 177.584 0.140 0.000 1.181 119 A CA 1.588 53.667 52.037 0.071 0.000 0.627 119 A CB -0.547 18.492 19.000 0.065 0.000 0.818 119 A HN 0.431 nan 8.150 nan 0.000 0.445 120 R N -1.350 119.261 120.500 0.183 0.000 2.073 120 R HA -0.154 4.186 4.340 -0.001 0.000 0.234 120 R C 2.162 178.566 176.300 0.173 0.000 1.134 120 R CA 1.966 58.174 56.100 0.180 0.000 0.952 120 R CB -0.923 29.511 30.300 0.223 0.000 0.850 120 R HN 0.800 nan 8.270 nan 0.000 0.433 121 H N -0.466 118.665 119.070 0.101 0.000 2.389 121 H HA -0.125 4.431 4.556 -0.001 0.000 0.299 121 H C 1.809 177.153 175.328 0.026 0.000 1.081 121 H CA 1.634 57.725 56.048 0.073 0.000 1.345 121 H CB -0.274 29.579 29.762 0.152 0.000 1.393 121 H HN 0.219 nan 8.280 nan 0.000 0.520 122 Y N 0.349 120.593 120.300 -0.092 0.000 2.128 122 Y HA -0.232 4.318 4.550 -0.001 0.000 0.284 122 Y C 2.573 178.414 175.900 -0.098 0.000 1.154 122 Y CA 1.927 59.943 58.100 -0.140 0.000 1.149 122 Y CB -0.714 37.677 38.460 -0.115 0.000 0.976 122 Y HN 0.281 nan 8.280 nan 0.000 0.505 123 A N -0.842 122.049 122.820 0.119 0.000 1.933 123 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 123 A C 2.466 180.008 177.584 -0.070 0.000 1.175 123 A CA 1.653 53.742 52.037 0.087 0.000 0.628 123 A CB -1.798 17.261 19.000 0.100 0.000 0.814 123 A HN 0.738 nan 8.150 nan 0.000 0.444 124 C N -0.399 118.823 119.300 -0.129 0.000 2.432 124 C HA -0.071 4.388 4.460 -0.001 0.000 0.277 124 C C 2.807 177.627 174.990 -0.284 0.000 1.249 124 C CA 1.783 60.682 59.018 -0.198 0.000 1.725 124 C CB -1.239 26.397 27.740 -0.173 0.000 2.028 124 C HN 0.720 nan 8.230 nan 0.000 0.477 125 V N -0.703 118.976 119.914 -0.393 0.000 2.878 125 V HA 0.217 4.336 4.120 -0.001 0.000 0.250 125 V C 2.243 178.096 176.094 -0.401 0.000 1.075 125 V CA 1.301 63.366 62.300 -0.390 0.000 1.096 125 V CB -0.791 30.767 31.823 -0.442 0.000 0.724 125 V HN 0.413 nan 8.190 nan 0.000 0.467 126 R N -0.760 119.418 120.500 -0.536 0.000 2.290 126 R HA 0.296 4.636 4.340 -0.001 0.000 0.197 126 R C 1.158 176.974 176.300 -0.807 0.000 0.913 126 R CA 0.926 56.593 56.100 -0.721 0.000 1.040 126 R CB -0.069 29.552 30.300 -1.132 0.000 0.992 126 R HN 0.741 nan 8.270 nan 0.000 0.500 127 H N -1.859 117.051 119.070 -0.266 0.000 1.985 127 H HA 0.257 4.813 4.556 -0.001 0.000 0.159 127 H C -0.341 174.878 175.328 -0.182 0.000 1.010 127 H CA 0.198 56.133 56.048 -0.188 0.000 1.075 127 H CB 0.862 30.534 29.762 -0.151 0.000 0.963 127 H HN -0.007 nan 8.280 nan 0.000 0.330 128 S N 0.150 115.806 115.700 -0.073 0.000 2.556 128 S HA 0.152 4.622 4.470 -0.001 0.000 0.280 128 S C -2.473 171.960 174.600 -0.280 0.000 1.141 128 S CA -1.193 56.893 58.200 -0.190 0.000 0.883 128 S CB 1.437 64.557 63.200 -0.133 0.000 1.103 128 S HN 0.025 nan 8.310 nan 0.000 0.453 129 P HA 0.066 nan 4.420 nan 0.000 0.228 129 P C 0.847 177.917 177.300 -0.383 0.000 1.151 129 P CA 0.902 63.722 63.100 -0.467 0.000 0.770 129 P CB -0.258 31.084 31.700 -0.597 0.000 0.786 130 F N -0.131 119.797 119.950 -0.036 0.000 2.776 130 F HA 0.190 4.717 4.527 -0.001 0.000 0.300 130 F C 1.496 177.278 175.800 -0.030 0.000 1.116 130 F CA -0.365 57.638 58.000 0.005 0.000 1.375 130 F CB -0.105 38.933 39.000 0.062 0.000 1.109 130 F HN -0.242 nan 8.300 nan 0.000 0.585 131 K N 1.877 122.269 120.400 -0.014 0.000 2.111 131 K HA 0.077 4.397 4.320 -0.001 0.000 0.249 131 K C 0.593 177.206 176.600 0.022 0.000 1.157 131 K CA 0.212 56.470 56.287 -0.049 0.000 1.048 131 K CB -0.097 32.344 32.500 -0.099 0.000 1.498 131 K HN 0.205 nan 8.250 nan 0.000 0.344 132 T N -0.944 113.652 114.554 0.070 0.000 2.986 132 T HA 0.152 4.502 4.350 -0.001 0.000 0.264 132 T C 0.233 174.960 174.700 0.045 0.000 0.964 132 T CA -0.391 61.749 62.100 0.067 0.000 0.895 132 T CB 0.163 69.084 68.868 0.090 0.000 1.163 132 T HN 0.234 nan 8.240 nan 0.000 0.517 133 K N 1.726 122.144 120.400 0.029 0.000 2.447 133 K HA 0.344 4.664 4.320 -0.001 0.000 0.281 133 K C -0.645 175.914 176.600 -0.068 0.000 1.031 133 K CA 0.213 56.487 56.287 -0.022 0.000 1.019 133 K CB 0.458 32.936 32.500 -0.038 0.000 0.918 133 K HN 0.407 nan 8.250 nan 0.000 0.476 134 I N 4.915 125.419 120.570 -0.110 0.000 2.378 134 I HA 0.219 4.389 4.170 -0.001 0.000 0.291 134 I C -0.223 175.725 176.117 -0.281 0.000 0.992 134 I CA -0.925 60.259 61.300 -0.193 0.000 1.154 134 I CB 1.230 39.089 38.000 -0.236 0.000 1.315 134 I HN 0.312 nan 8.210 nan 0.000 0.448 135 I N 5.618 126.005 120.570 -0.306 0.000 2.315 135 I HA 0.617 4.786 4.170 -0.001 0.000 0.291 135 I C 0.473 176.254 176.117 -0.561 0.000 1.006 135 I CA -0.128 60.924 61.300 -0.414 0.000 1.265 135 I CB 0.841 38.632 38.000 -0.348 0.000 1.387 135 I HN 0.623 nan 8.210 nan 0.000 0.475 136 A N 6.289 128.684 122.820 -0.708 0.000 2.475 136 A HA 0.936 5.256 4.320 -0.001 0.000 0.281 136 A C -1.386 175.749 177.584 -0.748 0.000 1.263 136 A CA -0.476 51.188 52.037 -0.621 0.000 0.776 136 A CB 1.401 20.196 19.000 -0.341 0.000 1.347 136 A HN 0.410 nan 8.150 nan 0.000 0.443 137 F N -0.156 119.913 119.950 0.198 0.000 2.563 137 F HA 0.450 4.976 4.527 -0.001 0.000 0.316 137 F C 0.384 176.299 175.800 0.192 0.000 1.076 137 F CA -0.611 57.490 58.000 0.170 0.000 0.921 137 F CB 1.348 40.542 39.000 0.323 0.000 1.209 137 F HN 0.461 nan 8.300 nan 0.000 0.462 138 H N 2.682 121.990 119.070 0.397 0.000 2.972 138 H HA 0.050 4.605 4.556 -0.001 0.000 0.343 138 H C 0.450 175.881 175.328 0.172 0.000 1.054 138 H CA 0.721 56.898 56.048 0.216 0.000 1.412 138 H CB 0.370 30.233 29.762 0.169 0.000 1.385 138 H HN 0.632 nan 8.280 nan 0.000 0.600 139 N N -1.627 117.210 118.700 0.227 0.000 2.936 139 N HA -0.176 4.563 4.740 -0.001 0.000 0.236 139 N C 0.035 175.580 175.510 0.058 0.000 0.930 139 N CA 0.976 54.096 53.050 0.117 0.000 0.966 139 N CB -1.281 37.246 38.487 0.068 0.000 1.090 139 N HN 0.739 nan 8.380 nan 0.000 0.592 140 A N 0.232 123.109 122.820 0.095 0.000 2.462 140 A HA 0.492 4.812 4.320 -0.001 0.000 0.243 140 A C -0.129 177.402 177.584 -0.090 0.000 1.076 140 A CA 0.119 52.138 52.037 -0.030 0.000 0.773 140 A CB 0.070 19.135 19.000 0.107 0.000 1.010 140 A HN 0.265 nan 8.150 nan 0.000 0.493 141 F N 2.332 122.032 119.950 -0.417 0.000 2.493 141 F HA 0.541 5.068 4.527 -0.001 0.000 0.329 141 F C 0.398 175.920 175.800 -0.462 0.000 1.126 141 F CA -0.487 57.305 58.000 -0.347 0.000 0.937 141 F CB 1.433 40.288 39.000 -0.242 0.000 1.146 141 F HN 0.678 nan 8.300 nan 0.000 0.442 142 H N 3.847 122.553 119.070 -0.605 0.000 3.230 142 H HA 0.446 5.002 4.556 -0.001 0.000 0.259 142 H C 0.653 175.666 175.328 -0.525 0.000 1.195 142 H CA 0.287 56.135 56.048 -0.334 0.000 1.112 142 H CB 0.768 30.553 29.762 0.038 0.000 1.638 142 H HN 0.821 nan 8.280 nan 0.000 0.624 143 G N 0.720 108.863 108.800 -1.094 0.000 2.354 143 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.582 143 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.582 143 G C -0.279 174.351 174.900 -0.449 0.000 1.316 143 G CA -0.905 43.816 45.100 -0.632 0.000 0.995 143 G HN 0.167 nan 8.290 nan 0.000 0.573 144 R N -0.280 120.131 120.500 -0.148 0.000 2.508 144 R HA 0.339 4.678 4.340 -0.001 0.000 0.300 144 R C 1.454 177.710 176.300 -0.074 0.000 0.970 144 R CA 0.507 56.572 56.100 -0.058 0.000 1.102 144 R CB 0.680 31.004 30.300 0.040 0.000 1.246 144 R HN 0.798 nan 8.270 nan 0.000 0.539 145 S N -0.315 115.355 115.700 -0.049 0.000 2.584 145 S HA 0.059 4.529 4.470 -0.001 0.000 0.270 145 S C 1.346 175.951 174.600 0.009 0.000 1.346 145 S CA -0.616 57.572 58.200 -0.020 0.000 1.018 145 S CB 1.041 64.259 63.200 0.030 0.000 0.899 145 S HN 0.155 nan 8.310 nan 0.000 0.542 146 L N 0.778 122.015 121.223 0.023 0.000 2.043 146 L HA -0.108 4.231 4.340 -0.001 0.000 0.212 146 L C 2.161 179.161 176.870 0.216 0.000 1.075 146 L CA 1.960 56.844 54.840 0.073 0.000 0.752 146 L CB -0.441 41.664 42.059 0.077 0.000 0.891 146 L HN 0.920 nan 8.230 nan 0.000 0.432 147 F N 0.366 120.352 119.950 0.059 0.000 2.084 147 F HA -0.288 4.239 4.527 -0.001 0.000 0.296 147 F C 2.757 178.649 175.800 0.154 0.000 1.111 147 F CA 1.672 59.737 58.000 0.108 0.000 1.224 147 F CB -0.012 39.063 39.000 0.126 0.000 0.991 147 F HN 0.219 nan 8.300 nan 0.000 0.471 148 T N -2.152 112.482 114.554 0.134 0.000 2.788 148 T HA -0.186 4.164 4.350 -0.001 0.000 0.268 148 T C 1.849 176.577 174.700 0.047 0.000 1.044 148 T CA 1.232 63.377 62.100 0.074 0.000 1.139 148 T CB -1.018 67.857 68.868 0.011 0.000 0.867 148 T HN 0.212 nan 8.240 nan 0.000 0.454 149 V N 1.257 121.191 119.914 0.035 0.000 2.667 149 V HA -0.087 4.033 4.120 -0.001 0.000 0.252 149 V C 2.648 178.825 176.094 0.140 0.000 1.065 149 V CA 1.932 64.261 62.300 0.048 0.000 1.083 149 V CB -0.663 31.197 31.823 0.061 0.000 0.692 149 V HN 0.590 nan 8.190 nan 0.000 0.468 150 S N -0.557 115.246 115.700 0.172 0.000 2.406 150 S HA -0.095 4.375 4.470 -0.001 0.000 0.228 150 S C 1.822 176.560 174.600 0.231 0.000 1.020 150 S CA 1.358 59.689 58.200 0.219 0.000 0.965 150 S CB 0.176 63.530 63.200 0.257 0.000 0.798 150 S HN 0.478 nan 8.310 nan 0.000 0.488 151 V N 1.631 121.599 119.914 0.090 0.000 2.548 151 V HA 0.027 4.147 4.120 -0.001 0.000 0.249 151 V C 1.650 177.932 176.094 0.314 0.000 1.055 151 V CA 0.912 63.198 62.300 -0.023 0.000 1.065 151 V CB -1.390 30.123 31.823 -0.516 0.000 0.681 151 V HN 0.484 nan 8.190 nan 0.000 0.462 152 G N -0.134 108.845 108.800 0.297 0.000 2.559 152 G HA2 0.348 4.308 3.960 -0.001 0.000 0.235 152 G HA3 0.348 4.308 3.960 -0.001 0.000 0.235 152 G C 0.777 175.797 174.900 0.200 0.000 1.266 152 G CA 0.232 45.473 45.100 0.235 0.000 0.847 152 G HN 0.485 nan 8.290 nan 0.000 0.583 153 G N -0.240 108.640 108.800 0.134 0.000 3.702 153 G HA2 0.369 4.328 3.960 -0.001 0.000 0.288 153 G HA3 0.369 4.328 3.960 -0.001 0.000 0.288 153 G C 0.306 175.234 174.900 0.047 0.000 1.193 153 G CA -0.262 44.841 45.100 0.005 0.000 0.952 153 G HN 0.537 nan 8.290 nan 0.000 0.544 154 Q N 0.316 120.178 119.800 0.104 0.000 2.558 154 Q HA 0.208 4.548 4.340 -0.001 0.000 0.252 154 Q C -1.974 174.138 176.000 0.187 0.000 1.015 154 Q CA -1.828 54.096 55.803 0.202 0.000 0.720 154 Q CB 2.685 31.678 28.738 0.426 0.000 1.215 154 Q HN 0.020 nan 8.270 nan 0.000 0.500 155 P HA -0.290 nan 4.420 nan 0.000 0.216 155 P C 1.402 178.738 177.300 0.061 0.000 1.150 155 P CA 1.778 64.911 63.100 0.056 0.000 0.843 155 P CB 0.276 31.983 31.700 0.011 0.000 0.787 156 K N -0.998 119.405 120.400 0.006 0.000 2.211 156 K HA -0.205 4.115 4.320 -0.001 0.000 0.204 156 K C 1.949 178.475 176.600 -0.123 0.000 1.047 156 K CA 1.861 58.078 56.287 -0.117 0.000 0.935 156 K CB -2.121 30.226 32.500 -0.256 0.000 0.728 156 K HN 0.313 nan 8.250 nan 0.000 0.452 157 Y N 0.479 120.863 120.300 0.140 0.000 2.503 157 Y HA -0.002 4.548 4.550 -0.001 0.000 0.278 157 Y C 2.750 178.848 175.900 0.331 0.000 1.111 157 Y CA 0.981 59.217 58.100 0.226 0.000 1.270 157 Y CB 0.688 39.277 38.460 0.216 0.000 1.063 157 Y HN 0.391 nan 8.280 nan 0.000 0.548 158 S N -2.072 113.857 115.700 0.381 0.000 2.502 158 S HA 0.068 4.537 4.470 -0.001 0.000 0.215 158 S C 0.097 174.887 174.600 0.317 0.000 1.009 158 S CA -0.316 58.107 58.200 0.370 0.000 0.908 158 S CB -0.044 63.307 63.200 0.252 0.000 0.801 158 S HN 0.031 nan 8.310 nan 0.000 0.505 159 D N 1.998 122.489 120.400 0.151 0.000 2.414 159 D HA 0.466 5.106 4.640 -0.001 0.000 0.242 159 D C 1.200 177.358 176.300 -0.237 0.000 1.129 159 D CA 1.531 55.531 54.000 -0.000 0.000 0.885 159 D CB 0.741 41.516 40.800 -0.043 0.000 1.198 159 D HN 0.404 nan 8.370 nan 0.000 0.437 160 G N 1.169 109.817 108.800 -0.253 0.000 2.132 160 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.234 160 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.234 160 G C 0.339 174.865 174.900 -0.624 0.000 0.989 160 G CA -0.291 44.541 45.100 -0.447 0.000 0.676 160 G HN 0.378 nan 8.290 nan 0.000 0.522 161 F N 1.065 121.046 119.950 0.052 0.000 2.735 161 F HA 0.527 5.054 4.527 -0.001 0.000 0.304 161 F C 1.517 177.347 175.800 0.049 0.000 1.119 161 F CA 0.202 58.234 58.000 0.054 0.000 1.280 161 F CB 0.586 39.627 39.000 0.069 0.000 0.994 161 F HN 0.898 nan 8.300 nan 0.000 0.520 162 G N 0.867 109.746 108.800 0.133 0.000 2.725 162 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.220 162 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.220 162 G C -2.650 172.316 174.900 0.109 0.000 1.357 162 G CA -1.467 43.694 45.100 0.101 0.000 0.866 162 G HN 0.034 nan 8.290 nan 0.000 0.548 163 P HA 0.255 nan 4.420 nan 0.000 0.260 163 P C 0.105 177.462 177.300 0.095 0.000 1.185 163 P CA 0.424 63.570 63.100 0.077 0.000 0.763 163 P CB 0.322 32.055 31.700 0.055 0.000 0.776 164 K N 4.729 125.194 120.400 0.108 0.000 2.154 164 K HA 0.292 4.612 4.320 -0.001 0.000 0.264 164 K C -2.105 174.558 176.600 0.105 0.000 1.008 164 K CA -1.656 54.711 56.287 0.132 0.000 0.937 164 K CB -0.225 32.370 32.500 0.158 0.000 1.002 164 K HN 0.304 nan 8.250 nan 0.000 0.469 165 P HA -0.045 nan 4.420 nan 0.000 0.262 165 P C -0.822 176.541 177.300 0.105 0.000 1.199 165 P CA 0.217 63.352 63.100 0.059 0.000 0.763 165 P CB 0.591 32.311 31.700 0.033 0.000 0.790 166 A N 2.876 125.733 122.820 0.062 0.000 2.250 166 A HA 0.387 4.707 4.320 -0.001 0.000 0.283 166 A C 0.435 178.060 177.584 0.068 0.000 1.206 166 A CA -0.229 51.848 52.037 0.067 0.000 0.840 166 A CB -0.208 18.820 19.000 0.047 0.000 1.220 166 A HN 0.572 nan 8.150 nan 0.000 0.505 167 D N -1.752 118.676 120.400 0.046 0.000 2.800 167 D HA -0.132 4.508 4.640 -0.001 0.000 0.232 167 D C -0.710 175.585 176.300 -0.007 0.000 1.137 167 D CA 1.252 55.267 54.000 0.024 0.000 0.718 167 D CB -1.440 39.384 40.800 0.040 0.000 1.084 167 D HN 0.460 nan 8.370 nan 0.000 0.432 168 I N 0.418 120.974 120.570 -0.023 0.000 2.406 168 I HA 0.408 4.578 4.170 -0.001 0.000 0.290 168 I C 0.241 176.234 176.117 -0.207 0.000 0.999 168 I CA -0.892 60.324 61.300 -0.140 0.000 1.124 168 I CB 1.463 39.398 38.000 -0.109 0.000 1.289 168 I HN -0.205 nan 8.210 nan 0.000 0.441 169 I N 5.620 125.990 120.570 -0.333 0.000 2.406 169 I HA 0.319 4.489 4.170 -0.001 0.000 0.290 169 I C -0.547 175.285 176.117 -0.474 0.000 0.999 169 I CA -0.279 60.854 61.300 -0.278 0.000 1.124 169 I CB 1.247 39.135 38.000 -0.185 0.000 1.289 169 I HN 0.444 nan 8.210 nan 0.000 0.441 170 H N 4.609 123.597 119.070 -0.137 0.000 2.459 170 H HA 0.764 5.320 4.556 -0.001 0.000 0.332 170 H C -0.371 174.717 175.328 -0.401 0.000 1.094 170 H CA -0.732 55.156 56.048 -0.267 0.000 1.224 170 H CB 1.604 31.296 29.762 -0.117 0.000 1.449 170 H HN 0.414 nan 8.280 nan 0.000 0.484 171 V N 0.572 120.223 119.914 -0.438 0.000 3.141 171 V HA 0.666 4.785 4.120 -0.001 0.000 0.312 171 V C -2.882 173.107 176.094 -0.175 0.000 1.157 171 V CA -3.210 58.931 62.300 -0.266 0.000 1.041 171 V CB 2.273 34.073 31.823 -0.038 0.000 1.071 171 V HN 0.488 nan 8.190 nan 0.000 0.441 172 P HA 0.201 nan 4.420 nan 0.000 0.268 172 P C -0.649 176.839 177.300 0.312 0.000 1.205 172 P CA 0.115 63.410 63.100 0.325 0.000 0.771 172 P CB 0.058 31.915 31.700 0.262 0.000 0.858 173 F N 3.780 123.784 119.950 0.090 0.000 2.563 173 F HA -0.007 4.519 4.527 -0.001 0.000 0.363 173 F C 1.319 176.755 175.800 -0.607 0.000 1.123 173 F CA 0.755 58.573 58.000 -0.304 0.000 1.307 173 F CB 0.097 38.978 39.000 -0.198 0.000 1.115 173 F HN 0.409 nan 8.300 nan 0.000 0.592 174 N N 1.779 119.132 118.700 -2.246 0.000 2.909 174 N HA -0.258 4.481 4.740 -0.001 0.000 0.242 174 N C -0.900 173.999 175.510 -1.019 0.000 0.975 174 N CA 1.309 53.100 53.050 -2.097 0.000 0.921 174 N CB -1.370 36.509 38.487 -1.013 0.000 1.112 174 N HN 0.630 nan 8.380 nan 0.000 0.581 175 D N 1.065 121.124 120.400 -0.568 0.000 2.485 175 D HA 0.195 4.835 4.640 -0.001 0.000 0.221 175 D C 1.230 177.679 176.300 0.248 0.000 1.112 175 D CA -0.471 53.506 54.000 -0.039 0.000 0.911 175 D CB 0.308 41.151 40.800 0.072 0.000 1.019 175 D HN 0.085 nan 8.370 nan 0.000 0.516 176 L N 4.710 126.131 121.223 0.330 0.000 2.046 176 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 176 L C 2.069 179.079 176.870 0.234 0.000 1.077 176 L CA 1.759 56.817 54.840 0.364 0.000 0.747 176 L CB -0.667 41.561 42.059 0.281 0.000 0.896 176 L HN 0.600 nan 8.230 nan 0.000 0.432 177 H N -0.463 118.682 119.070 0.126 0.000 2.387 177 H HA -0.145 4.410 4.556 -0.001 0.000 0.299 177 H C 1.903 177.285 175.328 0.090 0.000 1.099 177 H CA 1.500 57.602 56.048 0.090 0.000 1.315 177 H CB 0.283 30.085 29.762 0.067 0.000 1.380 177 H HN 0.465 nan 8.280 nan 0.000 0.513 178 A N 0.541 123.433 122.820 0.119 0.000 1.902 178 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 178 A C 2.860 180.449 177.584 0.008 0.000 1.181 178 A CA 1.682 53.756 52.037 0.062 0.000 0.623 178 A CB -0.879 18.206 19.000 0.142 0.000 0.818 178 A HN 0.302 nan 8.150 nan 0.000 0.443 179 V N 0.376 120.343 119.914 0.088 0.000 2.295 179 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 179 V C 2.526 178.601 176.094 -0.032 0.000 1.049 179 V CA 2.345 64.677 62.300 0.053 0.000 1.024 179 V CB -0.742 31.182 31.823 0.170 0.000 0.648 179 V HN 0.697 nan 8.190 nan 0.000 0.447 180 K N 0.466 120.847 120.400 -0.032 0.000 2.074 180 K HA -0.242 4.078 4.320 -0.001 0.000 0.209 180 K C 2.148 178.681 176.600 -0.112 0.000 1.048 180 K CA 1.795 58.053 56.287 -0.049 0.000 0.926 180 K CB -0.344 32.125 32.500 -0.051 0.000 0.713 180 K HN 0.438 nan 8.250 nan 0.000 0.444 181 A N 0.671 123.369 122.820 -0.202 0.000 1.933 181 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 181 A C 2.137 179.648 177.584 -0.121 0.000 1.175 181 A CA 1.814 53.740 52.037 -0.185 0.000 0.628 181 A CB -0.510 18.355 19.000 -0.226 0.000 0.814 181 A HN 0.319 nan 8.150 nan 0.000 0.444 182 V N -3.679 116.163 119.914 -0.121 0.000 3.354 182 V HA 0.241 4.361 4.120 -0.001 0.000 0.258 182 V C 1.074 177.063 176.094 -0.176 0.000 1.159 182 V CA 0.188 62.413 62.300 -0.125 0.000 1.125 182 V CB -0.806 30.947 31.823 -0.116 0.000 0.774 182 V HN 0.413 nan 8.190 nan 0.000 0.464 183 M N 2.881 122.338 119.600 -0.238 0.000 2.233 183 M HA 0.423 4.902 4.480 -0.001 0.000 0.350 183 M C -0.282 175.630 176.300 -0.648 0.000 1.176 183 M CA 0.226 55.262 55.300 -0.440 0.000 1.150 183 M CB 0.971 33.278 32.600 -0.489 0.000 1.530 183 M HN 0.682 nan 8.290 nan 0.000 0.459 184 D N 0.576 120.600 120.400 -0.627 0.000 2.825 184 D HA 0.136 4.776 4.640 -0.001 0.000 0.327 184 D C -0.267 175.995 176.300 -0.064 0.000 1.277 184 D CA -0.556 53.255 54.000 -0.316 0.000 0.950 184 D CB -0.023 40.725 40.800 -0.086 0.000 1.438 184 D HN 0.549 nan 8.370 nan 0.000 0.526 185 D N -1.498 118.986 120.400 0.139 0.000 2.371 185 D HA -0.122 4.518 4.640 -0.001 0.000 0.221 185 D C 0.501 176.822 176.300 0.035 0.000 0.986 185 D CA 1.019 55.087 54.000 0.114 0.000 0.899 185 D CB -0.483 40.384 40.800 0.111 0.000 0.902 185 D HN 0.421 nan 8.370 nan 0.000 0.530 186 H N -0.962 118.090 119.070 -0.030 0.000 2.517 186 H HA 0.293 4.848 4.556 -0.001 0.000 0.282 186 H C -0.239 175.064 175.328 -0.041 0.000 1.023 186 H CA 0.036 56.076 56.048 -0.013 0.000 1.169 186 H CB 0.330 30.093 29.762 0.001 0.000 1.454 186 H HN -0.056 nan 8.280 nan 0.000 0.556 187 T N 0.095 114.647 114.554 -0.004 0.000 2.767 187 T HA 0.121 4.471 4.350 -0.001 0.000 0.288 187 T C 1.276 175.946 174.700 -0.049 0.000 0.963 187 T CA -0.362 61.705 62.100 -0.055 0.000 1.019 187 T CB 1.088 69.876 68.868 -0.134 0.000 0.923 187 T HN 0.574 nan 8.240 nan 0.000 0.468 188 C N 1.546 120.827 119.300 -0.033 0.000 2.611 188 C HA 0.775 5.235 4.460 -0.001 0.000 0.282 188 C C 0.886 175.864 174.990 -0.021 0.000 1.321 188 C CA 0.004 59.018 59.018 -0.007 0.000 1.747 188 C CB -1.041 26.718 27.740 0.031 0.000 2.124 188 C HN 0.941 nan 8.230 nan 0.000 0.531 189 A N -0.029 122.756 122.820 -0.059 0.000 2.604 189 A HA 0.663 4.982 4.320 -0.001 0.000 0.295 189 A C -1.502 176.013 177.584 -0.115 0.000 1.067 189 A CA -0.214 51.775 52.037 -0.080 0.000 0.683 189 A CB 0.924 19.878 19.000 -0.076 0.000 1.281 189 A HN 0.435 nan 8.150 nan 0.000 0.407 190 V N 1.494 121.357 119.914 -0.086 0.000 2.409 190 V HA 0.527 4.646 4.120 -0.001 0.000 0.291 190 V C -0.441 175.651 176.094 -0.002 0.000 1.020 190 V CA -0.536 61.724 62.300 -0.067 0.000 0.848 190 V CB 1.460 33.286 31.823 0.005 0.000 0.990 190 V HN 0.700 nan 8.190 nan 0.000 0.430 191 V N 5.759 125.645 119.914 -0.047 0.000 2.398 191 V HA 0.671 4.791 4.120 -0.001 0.000 0.286 191 V C -0.289 175.985 176.094 0.301 0.000 1.026 191 V CA -0.475 61.824 62.300 -0.002 0.000 0.868 191 V CB 1.796 33.373 31.823 -0.411 0.000 0.982 191 V HN 0.610 nan 8.190 nan 0.000 0.443 192 V N 4.560 124.709 119.914 0.392 0.000 2.932 192 V HA 0.507 4.627 4.120 -0.001 0.000 0.307 192 V C -0.736 175.536 176.094 0.297 0.000 1.147 192 V CA -0.529 62.051 62.300 0.465 0.000 0.951 192 V CB 2.599 34.633 31.823 0.352 0.000 1.031 192 V HN 0.993 nan 8.190 nan 0.000 0.426 193 E N 7.157 127.518 120.200 0.269 0.000 2.152 193 E HA 0.290 4.640 4.350 -0.001 0.000 0.285 193 E C -1.918 174.689 176.600 0.012 0.000 1.043 193 E CA -1.567 54.893 56.400 0.100 0.000 0.839 193 E CB 1.587 31.298 29.700 0.019 0.000 1.069 193 E HN 0.504 nan 8.360 nan 0.000 0.399 194 P HA -0.160 nan 4.420 nan 0.000 0.216 194 P C -0.221 177.127 177.300 0.079 0.000 1.150 194 P CA 1.369 64.339 63.100 -0.217 0.000 0.843 194 P CB 0.261 31.819 31.700 -0.237 0.000 0.787 195 I N -1.189 119.418 120.570 0.062 0.000 2.478 195 I HA 0.188 4.357 4.170 -0.001 0.000 0.287 195 I C -0.061 175.985 176.117 -0.117 0.000 1.042 195 I CA -0.775 60.543 61.300 0.030 0.000 1.067 195 I CB 2.058 40.083 38.000 0.041 0.000 1.233 195 I HN -0.319 nan 8.210 nan 0.000 0.431 196 Q N 4.422 124.022 119.800 -0.333 0.000 2.348 196 Q HA 0.161 4.500 4.340 -0.001 0.000 0.251 196 Q C 1.162 177.037 176.000 -0.209 0.000 1.113 196 Q CA -0.098 55.488 55.803 -0.362 0.000 0.902 196 Q CB 1.381 29.730 28.738 -0.649 0.000 1.333 196 Q HN 0.976 nan 8.270 nan 0.000 0.457 197 G N 2.808 111.528 108.800 -0.133 0.000 2.424 197 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.214 197 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.214 197 G C 1.116 175.938 174.900 -0.129 0.000 1.202 197 G CA 0.245 45.278 45.100 -0.112 0.000 0.793 197 G HN 0.470 nan 8.290 nan 0.000 0.534 198 E N 0.872 120.988 120.200 -0.140 0.000 2.150 198 E HA -0.056 4.294 4.350 -0.001 0.000 0.193 198 E C 2.254 178.779 176.600 -0.124 0.000 0.985 198 E CA 0.790 57.088 56.400 -0.170 0.000 0.814 198 E CB -0.559 28.983 29.700 -0.263 0.000 0.752 198 E HN 0.311 nan 8.360 nan 0.000 0.466 199 G N 0.223 108.950 108.800 -0.121 0.000 3.471 199 G HA2 0.284 4.244 3.960 -0.001 0.000 0.254 199 G HA3 0.284 4.244 3.960 -0.001 0.000 0.254 199 G C 0.854 175.695 174.900 -0.097 0.000 1.199 199 G CA 0.159 45.198 45.100 -0.102 0.000 1.683 199 G HN 0.289 nan 8.290 nan 0.000 0.625 200 G N -0.689 108.065 108.800 -0.077 0.000 2.147 200 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.244 200 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.244 200 G C 0.659 175.522 174.900 -0.063 0.000 1.005 200 G CA 0.048 45.115 45.100 -0.054 0.000 0.713 200 G HN 1.518 nan 8.290 nan 0.000 0.515 201 V N -1.089 118.771 119.914 -0.091 0.000 5.949 201 V HA -0.225 3.895 4.120 -0.001 0.000 0.287 201 V C 0.512 176.570 176.094 -0.060 0.000 0.603 201 V CA 1.845 64.094 62.300 -0.084 0.000 0.608 201 V CB -1.401 30.377 31.823 -0.075 0.000 0.259 201 V HN 0.820 nan 8.190 nan 0.000 0.742 202 Q N 1.057 120.803 119.800 -0.090 0.000 2.314 202 Q HA 0.746 5.086 4.340 -0.001 0.000 0.259 202 Q C 0.309 176.363 176.000 0.090 0.000 0.951 202 Q CA 0.475 56.273 55.803 -0.007 0.000 0.909 202 Q CB 2.085 30.820 28.738 -0.004 0.000 1.236 202 Q HN 0.821 nan 8.270 nan 0.000 0.444 203 A N 2.046 124.976 122.820 0.183 0.000 2.327 203 A HA 0.649 4.968 4.320 -0.001 0.000 0.283 203 A C 0.096 177.915 177.584 0.391 0.000 1.127 203 A CA -0.294 51.909 52.037 0.277 0.000 0.810 203 A CB 0.531 19.650 19.000 0.198 0.000 1.066 203 A HN 0.775 nan 8.150 nan 0.000 0.492 204 A N 2.118 125.186 122.820 0.414 0.000 2.498 204 A HA 0.499 4.818 4.320 -0.001 0.000 0.239 204 A C 1.007 178.727 177.584 0.227 0.000 1.068 204 A CA 0.521 52.629 52.037 0.118 0.000 0.766 204 A CB -0.460 18.519 19.000 -0.034 0.000 1.003 204 A HN 1.572 nan 8.150 nan 0.000 0.497 205 T N 0.850 115.469 114.554 0.107 0.000 2.899 205 T HA 0.392 4.742 4.350 -0.001 0.000 0.295 205 T C -1.845 173.007 174.700 0.252 0.000 1.033 205 T CA -1.245 60.962 62.100 0.178 0.000 1.084 205 T CB 0.803 69.719 68.868 0.079 0.000 0.979 205 T HN 0.357 nan 8.240 nan 0.000 0.532 206 P HA -0.128 nan 4.420 nan 0.000 0.215 206 P C 1.490 178.876 177.300 0.143 0.000 1.157 206 P CA 1.070 64.324 63.100 0.256 0.000 0.874 206 P CB 0.081 31.883 31.700 0.169 0.000 0.790 207 E N -1.557 118.712 120.200 0.115 0.000 2.085 207 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 207 E C 1.856 178.507 176.600 0.085 0.000 0.994 207 E CA 0.873 57.324 56.400 0.085 0.000 0.801 207 E CB -0.478 29.270 29.700 0.080 0.000 0.743 207 E HN 0.112 nan 8.360 nan 0.000 0.453 208 F N 0.934 120.847 119.950 -0.062 0.000 2.075 208 F HA -0.180 4.347 4.527 -0.001 0.000 0.297 208 F C 2.056 177.777 175.800 -0.132 0.000 1.113 208 F CA 1.158 59.080 58.000 -0.130 0.000 1.218 208 F CB -0.463 38.383 39.000 -0.256 0.000 0.984 208 F HN 0.063 nan 8.300 nan 0.000 0.472 209 L N 0.829 121.896 121.223 -0.259 0.000 2.056 209 L HA -0.161 4.179 4.340 -0.001 0.000 0.207 209 L C 2.540 179.304 176.870 -0.176 0.000 1.078 209 L CA 1.694 56.326 54.840 -0.346 0.000 0.749 209 L CB -0.913 40.925 42.059 -0.368 0.000 0.901 209 L HN 0.065 nan 8.230 nan 0.000 0.433 210 K N -0.464 119.892 120.400 -0.073 0.000 2.057 210 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 210 K C 1.938 178.496 176.600 -0.070 0.000 1.049 210 K CA 1.381 57.647 56.287 -0.034 0.000 0.931 210 K CB -0.575 31.933 32.500 0.012 0.000 0.714 210 K HN 0.474 nan 8.250 nan 0.000 0.440 211 G N 1.420 110.164 108.800 -0.093 0.000 2.418 211 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.217 211 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.217 211 G C 1.494 176.317 174.900 -0.128 0.000 1.158 211 G CA 0.445 45.493 45.100 -0.087 0.000 0.771 211 G HN 0.189 nan 8.290 nan 0.000 0.545 212 L N 0.488 121.567 121.223 -0.241 0.000 2.042 212 L HA -0.006 4.334 4.340 -0.001 0.000 0.210 212 L C 2.780 179.582 176.870 -0.114 0.000 1.076 212 L CA 1.662 56.380 54.840 -0.204 0.000 0.749 212 L CB -0.790 41.090 42.059 -0.298 0.000 0.893 212 L HN 0.204 nan 8.230 nan 0.000 0.432 213 R N 0.075 120.508 120.500 -0.112 0.000 2.073 213 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 213 R C 1.881 178.128 176.300 -0.089 0.000 1.134 213 R CA 1.662 57.695 56.100 -0.112 0.000 0.952 213 R CB -0.607 29.628 30.300 -0.108 0.000 0.850 213 R HN 0.339 nan 8.270 nan 0.000 0.433 214 D N 0.053 120.411 120.400 -0.070 0.000 2.117 214 D HA -0.135 4.504 4.640 -0.001 0.000 0.197 214 D C 1.921 178.189 176.300 -0.053 0.000 0.987 214 D CA 1.310 55.275 54.000 -0.058 0.000 0.829 214 D CB -0.127 40.647 40.800 -0.043 0.000 0.961 214 D HN 0.276 nan 8.370 nan 0.000 0.460 215 L N 0.081 121.286 121.223 -0.030 0.000 2.109 215 L HA -0.119 4.221 4.340 -0.001 0.000 0.207 215 L C 2.590 179.496 176.870 0.061 0.000 1.086 215 L CA 0.577 55.437 54.840 0.033 0.000 0.760 215 L CB -0.234 41.867 42.059 0.071 0.000 0.910 215 L HN 0.106 nan 8.230 nan 0.000 0.437 216 C N -0.084 119.214 119.300 -0.002 0.000 2.425 216 C HA -0.154 4.305 4.460 -0.001 0.000 0.277 216 C C 2.418 177.384 174.990 -0.039 0.000 1.280 216 C CA 0.583 59.588 59.018 -0.020 0.000 1.744 216 C CB -0.739 26.957 27.740 -0.072 0.000 1.989 216 C HN 0.547 nan 8.230 nan 0.000 0.491 217 D N 0.368 120.730 120.400 -0.064 0.000 2.097 217 D HA -0.147 4.492 4.640 -0.001 0.000 0.195 217 D C 2.129 178.376 176.300 -0.087 0.000 0.989 217 D CA 1.207 55.164 54.000 -0.071 0.000 0.827 217 D CB -0.583 40.173 40.800 -0.073 0.000 0.966 217 D HN 0.630 nan 8.370 nan 0.000 0.456 218 E N -0.214 119.908 120.200 -0.130 0.000 2.077 218 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 218 E C 1.127 177.537 176.600 -0.316 0.000 0.989 218 E CA 0.880 57.131 56.400 -0.248 0.000 0.800 218 E CB 0.114 29.598 29.700 -0.359 0.000 0.746 218 E HN 0.410 nan 8.360 nan 0.000 0.452 219 H N -0.051 118.979 119.070 -0.067 0.000 2.529 219 H HA 0.147 4.702 4.556 -0.001 0.000 0.277 219 H C 0.116 175.368 175.328 -0.127 0.000 1.004 219 H CA 0.368 56.367 56.048 -0.081 0.000 1.167 219 H CB 0.453 30.173 29.762 -0.070 0.000 1.445 219 H HN 0.271 nan 8.280 nan 0.000 0.554 220 Q N -0.435 119.337 119.800 -0.047 0.000 2.453 220 Q HA -0.156 4.184 4.340 -0.001 0.000 0.294 220 Q C -0.148 175.796 176.000 -0.093 0.000 1.295 220 Q CA 0.398 56.139 55.803 -0.102 0.000 0.853 220 Q CB -1.344 27.235 28.738 -0.265 0.000 1.193 220 Q HN 0.465 nan 8.270 nan 0.000 0.461 221 A N 0.331 123.130 122.820 -0.035 0.000 2.294 221 A HA 0.790 5.110 4.320 -0.001 0.000 0.330 221 A C -0.101 177.449 177.584 -0.057 0.000 1.133 221 A CA -0.661 51.356 52.037 -0.034 0.000 0.836 221 A CB 0.923 19.904 19.000 -0.032 0.000 1.190 221 A HN 0.290 nan 8.150 nan 0.000 0.492 222 L N 1.328 122.506 121.223 -0.075 0.000 2.289 222 L HA 0.335 4.674 4.340 -0.001 0.000 0.285 222 L C -0.539 176.255 176.870 -0.128 0.000 1.049 222 L CA -0.768 53.989 54.840 -0.137 0.000 0.804 222 L CB 1.258 43.207 42.059 -0.183 0.000 1.195 222 L HN 0.619 nan 8.230 nan 0.000 0.428 223 L N 5.101 126.215 121.223 -0.180 0.000 2.315 223 L HA 0.320 4.660 4.340 -0.001 0.000 0.283 223 L C -0.390 176.362 176.870 -0.197 0.000 1.089 223 L CA 0.179 54.912 54.840 -0.178 0.000 0.833 223 L CB 1.145 43.036 42.059 -0.279 0.000 1.170 223 L HN 0.257 nan 8.230 nan 0.000 0.442 224 V N 6.972 126.876 119.914 -0.016 0.000 2.357 224 V HA 0.350 4.470 4.120 -0.001 0.000 0.284 224 V C -0.073 176.217 176.094 0.327 0.000 1.018 224 V CA -0.396 61.949 62.300 0.075 0.000 0.841 224 V CB 0.888 32.782 31.823 0.118 0.000 0.991 224 V HN 0.520 nan 8.190 nan 0.000 0.437 225 F N 3.008 122.965 119.950 0.011 0.000 2.391 225 F HA 0.302 4.829 4.527 -0.001 0.000 0.359 225 F C 0.547 176.420 175.800 0.122 0.000 1.122 225 F CA -0.700 57.338 58.000 0.064 0.000 1.120 225 F CB 1.344 40.356 39.000 0.022 0.000 1.142 225 F HN 0.465 nan 8.300 nan 0.000 0.483 226 D N 5.060 125.656 120.400 0.326 0.000 2.422 226 D HA 0.038 4.677 4.640 -0.001 0.000 0.227 226 D C 0.151 176.599 176.300 0.246 0.000 1.190 226 D CA 0.180 54.354 54.000 0.290 0.000 0.905 226 D CB 0.538 41.588 40.800 0.416 0.000 1.034 226 D HN 0.559 nan 8.370 nan 0.000 0.507 227 E N 2.863 123.221 120.200 0.263 0.000 2.499 227 E HA 0.060 4.410 4.350 -0.001 0.000 0.207 227 E C 1.502 178.266 176.600 0.273 0.000 1.034 227 E CA -0.165 56.414 56.400 0.297 0.000 1.098 227 E CB 1.019 30.998 29.700 0.464 0.000 1.148 227 E HN 0.313 nan 8.360 nan 0.000 0.447 228 V N 0.887 120.927 119.914 0.210 0.000 2.332 228 V HA -0.302 3.818 4.120 -0.001 0.000 0.248 228 V C 2.390 178.567 176.094 0.137 0.000 1.055 228 V CA 2.063 64.467 62.300 0.173 0.000 1.038 228 V CB -0.209 31.703 31.823 0.148 0.000 0.651 228 V HN 0.358 nan 8.190 nan 0.000 0.450 229 Q N -0.816 119.053 119.800 0.115 0.000 2.226 229 Q HA -0.117 4.223 4.340 -0.001 0.000 0.199 229 Q C 2.236 178.265 176.000 0.048 0.000 0.945 229 Q CA 1.580 57.420 55.803 0.061 0.000 0.861 229 Q CB 0.089 28.846 28.738 0.032 0.000 0.953 229 Q HN 0.831 nan 8.270 nan 0.000 0.490 230 C N -0.636 118.712 119.300 0.080 0.000 2.626 230 C HA 0.483 4.942 4.460 -0.001 0.000 0.266 230 C C 1.250 176.301 174.990 0.102 0.000 1.317 230 C CA -0.436 58.623 59.018 0.068 0.000 1.716 230 C CB -1.234 26.555 27.740 0.082 0.000 1.819 230 C HN 0.365 nan 8.230 nan 0.000 0.578 231 G N -1.308 107.589 108.800 0.161 0.000 2.537 231 G HA2 0.499 4.458 3.960 -0.001 0.000 0.297 231 G HA3 0.499 4.458 3.960 -0.001 0.000 0.297 231 G C 0.319 175.122 174.900 -0.161 0.000 1.310 231 G CA -0.479 44.712 45.100 0.152 0.000 1.027 231 G HN 0.304 nan 8.290 nan 0.000 0.505 232 M N -0.422 118.815 119.600 -0.606 0.000 2.212 232 M HA -0.216 4.264 4.480 -0.001 0.000 0.193 232 M C 1.455 177.561 176.300 -0.323 0.000 0.493 232 M CA 1.198 56.205 55.300 -0.487 0.000 0.427 232 M CB -2.063 30.432 32.600 -0.175 0.000 1.120 232 M HN 2.192 nan 8.290 nan 0.000 0.929 233 G N -0.747 107.845 108.800 -0.345 0.000 2.217 233 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.246 233 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.246 233 G C 0.736 175.528 174.900 -0.180 0.000 0.990 233 G CA 0.883 45.842 45.100 -0.235 0.000 0.627 233 G HN 0.561 nan 8.290 nan 0.000 0.522 234 R N 1.419 121.825 120.500 -0.158 0.000 2.119 234 R HA -0.101 4.238 4.340 -0.001 0.000 0.246 234 R C 2.799 179.000 176.300 -0.165 0.000 1.146 234 R CA 3.172 59.190 56.100 -0.137 0.000 0.962 234 R CB -1.056 29.188 30.300 -0.093 0.000 0.863 234 R HN 0.807 nan 8.270 nan 0.000 0.442 235 T N -4.228 110.237 114.554 -0.149 0.000 3.100 235 T HA 0.258 4.608 4.350 -0.001 0.000 0.253 235 T C 1.335 175.879 174.700 -0.260 0.000 1.118 235 T CA 0.558 62.547 62.100 -0.185 0.000 1.058 235 T CB 0.297 69.091 68.868 -0.123 0.000 0.953 235 T HN 0.444 nan 8.240 nan 0.000 0.515 236 G N 0.575 109.241 108.800 -0.224 0.000 2.194 236 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.236 236 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.236 236 G C -0.362 174.584 174.900 0.077 0.000 0.987 236 G CA 0.044 45.043 45.100 -0.169 0.000 0.635 236 G HN 0.590 nan 8.290 nan 0.000 0.520 237 D N -0.650 119.752 120.400 0.003 0.000 2.350 237 D HA 0.498 5.138 4.640 -0.001 0.000 0.238 237 D C 1.279 177.518 176.300 -0.101 0.000 0.989 237 D CA -0.640 53.355 54.000 -0.009 0.000 0.921 237 D CB 1.910 42.729 40.800 0.032 0.000 1.297 237 D HN 0.009 nan 8.370 nan 0.000 0.490 238 L N 0.796 121.941 121.223 -0.131 0.000 2.013 238 L HA -0.041 4.299 4.340 -0.001 0.000 0.212 238 L C -0.118 176.434 176.870 -0.529 0.000 1.073 238 L CA 1.979 56.641 54.840 -0.298 0.000 0.753 238 L CB -0.115 41.841 42.059 -0.172 0.000 0.890 238 L HN 0.297 nan 8.230 nan 0.000 0.432 239 F N -3.043 116.916 119.950 0.015 0.000 2.576 239 F HA 0.501 5.027 4.527 -0.001 0.000 0.313 239 F C 1.053 176.889 175.800 0.060 0.000 1.078 239 F CA -0.388 57.672 58.000 0.101 0.000 0.921 239 F CB 1.258 40.438 39.000 0.299 0.000 1.232 239 F HN -0.189 nan 8.300 nan 0.000 0.459 240 A N 1.949 124.989 122.820 0.366 0.000 1.978 240 A HA -0.245 4.075 4.320 -0.001 0.000 0.220 240 A C 1.918 179.790 177.584 0.481 0.000 1.170 240 A CA 2.208 54.447 52.037 0.337 0.000 0.636 240 A CB -1.390 17.802 19.000 0.319 0.000 0.810 240 A HN 0.930 nan 8.150 nan 0.000 0.448 241 Y N -1.258 119.338 120.300 0.492 0.000 2.256 241 Y HA -0.167 4.383 4.550 -0.001 0.000 0.288 241 Y C 2.005 178.147 175.900 0.405 0.000 1.155 241 Y CA 1.637 60.048 58.100 0.519 0.000 1.203 241 Y CB -0.642 38.140 38.460 0.536 0.000 0.980 241 Y HN 0.232 nan 8.280 nan 0.000 0.530 242 M N 0.004 119.398 119.600 -0.343 0.000 2.175 242 M HA -0.141 4.339 4.480 -0.001 0.000 0.264 242 M C 2.206 178.514 176.300 0.014 0.000 1.063 242 M CA 2.118 57.268 55.300 -0.250 0.000 1.119 242 M CB -0.575 31.853 32.600 -0.286 0.000 1.377 242 M HN 0.514 nan 8.290 nan 0.000 0.415 243 H N -0.320 118.746 119.070 -0.007 0.000 2.353 243 H HA -0.167 4.389 4.556 -0.001 0.000 0.300 243 H C 1.511 176.786 175.328 -0.089 0.000 1.090 243 H CA 2.043 58.048 56.048 -0.073 0.000 1.327 243 H CB -0.081 29.590 29.762 -0.153 0.000 1.383 243 H HN 0.386 nan 8.280 nan 0.000 0.508 244 Y N -0.588 119.738 120.300 0.044 0.000 2.395 244 Y HA 0.116 4.666 4.550 -0.001 0.000 0.293 244 Y C 2.153 178.065 175.900 0.020 0.000 1.123 244 Y CA 0.733 58.844 58.100 0.018 0.000 1.227 244 Y CB 0.166 38.723 38.460 0.162 0.000 1.012 244 Y HN 0.467 nan 8.280 nan 0.000 0.552 245 G N 0.470 109.397 108.800 0.212 0.000 2.176 245 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.252 245 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.252 245 G C -0.497 174.517 174.900 0.190 0.000 1.024 245 G CA 0.276 45.473 45.100 0.161 0.000 0.755 245 G HN 0.149 nan 8.290 nan 0.000 0.507 246 V N 1.161 121.247 119.914 0.286 0.000 2.357 246 V HA 0.517 4.636 4.120 -0.001 0.000 0.284 246 V C 0.590 176.738 176.094 0.091 0.000 1.018 246 V CA -0.267 62.139 62.300 0.176 0.000 0.841 246 V CB 1.659 33.603 31.823 0.202 0.000 0.991 246 V HN 0.305 nan 8.190 nan 0.000 0.437 247 T N 8.627 123.090 114.554 -0.151 0.000 2.749 247 T HA 0.352 4.701 4.350 -0.001 0.000 0.295 247 T C -2.168 171.995 174.700 -0.895 0.000 0.936 247 T CA -0.711 61.065 62.100 -0.539 0.000 1.060 247 T CB 1.286 69.920 68.868 -0.391 0.000 0.904 247 T HN 0.507 nan 8.240 nan 0.000 0.500 248 P HA 0.359 nan 4.420 nan 0.000 0.279 248 P C 0.201 176.872 177.300 -1.048 0.000 1.276 248 P CA -0.510 61.774 63.100 -1.360 0.000 0.801 248 P CB 1.273 31.979 31.700 -1.658 0.000 1.127 249 D N -0.462 119.563 120.400 -0.626 0.000 2.183 249 D HA 0.113 4.753 4.640 -0.001 0.000 0.205 249 D C 0.663 176.852 176.300 -0.185 0.000 0.962 249 D CA 1.339 55.117 54.000 -0.370 0.000 0.849 249 D CB 0.369 40.983 40.800 -0.309 0.000 0.978 249 D HN 0.332 nan 8.370 nan 0.000 0.488 250 I N 0.737 121.194 120.570 -0.188 0.000 2.647 250 I HA 0.354 4.523 4.170 -0.001 0.000 0.295 250 I C -0.936 175.184 176.117 0.005 0.000 1.078 250 I CA -0.796 60.486 61.300 -0.030 0.000 1.048 250 I CB 3.204 41.173 38.000 -0.052 0.000 1.239 250 I HN -0.204 nan 8.210 nan 0.000 0.421 251 L N 4.768 126.050 121.223 0.097 0.000 2.408 251 L HA 0.702 5.041 4.340 -0.001 0.000 0.268 251 L C -0.535 176.356 176.870 0.035 0.000 0.986 251 L CA -0.082 54.813 54.840 0.092 0.000 0.820 251 L CB 2.357 44.477 42.059 0.101 0.000 1.303 251 L HN 0.775 nan 8.230 nan 0.000 0.411 252 T N 0.318 114.921 114.554 0.082 0.000 2.855 252 T HA 0.676 5.026 4.350 -0.001 0.000 0.281 252 T C -0.481 174.309 174.700 0.150 0.000 1.007 252 T CA -0.670 61.472 62.100 0.070 0.000 1.009 252 T CB 1.716 70.605 68.868 0.034 0.000 0.983 252 T HN 0.536 nan 8.240 nan 0.000 0.455 253 S N 0.561 116.363 115.700 0.170 0.000 2.547 253 S HA 0.845 5.314 4.470 -0.001 0.000 0.281 253 S C -0.566 174.161 174.600 0.213 0.000 1.118 253 S CA 0.045 58.413 58.200 0.279 0.000 0.947 253 S CB 1.047 64.509 63.200 0.436 0.000 1.053 253 S HN 1.441 nan 8.310 nan 0.000 0.482 254 A N 3.629 126.565 122.820 0.194 0.000 4.642 254 A HA 0.760 5.080 4.320 -0.001 0.000 0.248 254 A C 0.330 177.988 177.584 0.124 0.000 0.987 254 A CA 0.132 52.259 52.037 0.151 0.000 0.622 254 A CB -0.447 18.626 19.000 0.121 0.000 1.769 254 A HN 0.870 nan 8.150 nan 0.000 0.864 255 K N -2.103 118.353 120.400 0.094 0.000 7.614 255 K HA -0.393 3.926 4.320 -0.001 0.000 0.367 255 K C 1.713 178.343 176.600 0.050 0.000 0.578 255 K CA 2.236 58.561 56.287 0.062 0.000 1.269 255 K CB -1.678 30.851 32.500 0.049 0.000 0.795 255 K HN 1.420 nan 8.250 nan 0.000 0.991 256 A N 1.217 124.058 122.820 0.035 0.000 2.019 256 A HA -0.093 4.227 4.320 -0.001 0.000 0.219 256 A C 2.051 179.652 177.584 0.029 0.000 1.164 256 A CA 1.760 53.801 52.037 0.007 0.000 0.644 256 A CB -0.450 18.533 19.000 -0.028 0.000 0.805 256 A HN 0.417 nan 8.150 nan 0.000 0.449 257 L N -0.909 120.360 121.223 0.078 0.000 2.021 257 L HA -0.220 4.119 4.340 -0.001 0.000 0.215 257 L C 2.194 179.114 176.870 0.083 0.000 1.074 257 L CA 1.884 56.794 54.840 0.117 0.000 0.760 257 L CB -0.436 41.728 42.059 0.175 0.000 0.889 257 L HN 0.503 nan 8.230 nan 0.000 0.433 258 G N -2.601 106.246 108.800 0.079 0.000 3.233 258 G HA2 0.224 4.183 3.960 -0.001 0.000 0.234 258 G HA3 0.224 4.183 3.960 -0.001 0.000 0.234 258 G C 1.033 175.977 174.900 0.073 0.000 1.137 258 G CA 0.396 45.542 45.100 0.075 0.000 0.763 258 G HN 0.590 nan 8.290 nan 0.000 0.549 259 G N -0.466 108.356 108.800 0.036 0.000 2.296 259 G HA2 0.142 4.102 3.960 -0.001 0.000 0.282 259 G HA3 0.142 4.102 3.960 -0.001 0.000 0.282 259 G C 1.158 176.068 174.900 0.017 0.000 1.014 259 G CA 1.381 46.484 45.100 0.005 0.000 0.812 259 G HN 1.790 nan 8.290 nan 0.000 0.508 260 G N -2.094 106.734 108.800 0.046 0.000 2.705 260 G HA2 0.036 3.995 3.960 -0.001 0.000 0.193 260 G HA3 0.036 3.995 3.960 -0.001 0.000 0.193 260 G C 0.243 175.181 174.900 0.062 0.000 1.015 260 G CA 0.194 45.317 45.100 0.039 0.000 0.743 260 G HN 1.216 nan 8.290 nan 0.000 0.476 261 F N 5.030 124.966 119.950 -0.024 0.000 2.420 261 F HA 0.575 5.101 4.527 -0.001 0.000 0.352 261 F C -1.657 174.131 175.800 -0.019 0.000 1.108 261 F CA -2.662 55.318 58.000 -0.033 0.000 1.162 261 F CB 1.153 40.120 39.000 -0.055 0.000 1.118 261 F HN -0.092 nan 8.300 nan 0.000 0.510 262 P HA 0.058 nan 4.420 nan 0.000 0.259 262 P C -0.856 176.608 177.300 0.273 0.000 1.211 262 P CA 0.508 63.672 63.100 0.106 0.000 0.810 262 P CB 0.902 32.582 31.700 -0.033 0.000 0.815 263 V N 2.869 122.905 119.914 0.204 0.000 3.147 263 V HA 0.671 4.790 4.120 -0.001 0.000 0.299 263 V C -1.039 175.148 176.094 0.155 0.000 1.302 263 V CA -0.281 62.119 62.300 0.168 0.000 1.015 263 V CB 2.606 34.493 31.823 0.107 0.000 1.086 263 V HN 0.718 nan 8.190 nan 0.000 0.437 264 S N 3.763 119.572 115.700 0.181 0.000 2.596 264 S HA 1.000 5.469 4.470 -0.001 0.000 0.270 264 S C -0.833 173.929 174.600 0.270 0.000 1.155 264 S CA -0.190 58.125 58.200 0.193 0.000 0.827 264 S CB 1.877 65.156 63.200 0.132 0.000 1.130 264 S HN 2.274 nan 8.310 nan 0.000 0.467 265 A N 1.693 124.637 122.820 0.206 0.000 2.486 265 A HA 0.791 5.110 4.320 -0.001 0.000 0.300 265 A C -1.035 176.551 177.584 0.004 0.000 1.048 265 A CA -0.621 51.479 52.037 0.105 0.000 0.696 265 A CB 1.810 20.895 19.000 0.142 0.000 1.278 265 A HN 0.986 nan 8.150 nan 0.000 0.405 266 M N 3.800 123.348 119.600 -0.086 0.000 2.167 266 M HA 0.524 5.004 4.480 -0.001 0.000 0.333 266 M C -1.905 174.301 176.300 -0.158 0.000 1.030 266 M CA -0.560 54.690 55.300 -0.084 0.000 0.963 266 M CB 0.588 33.160 32.600 -0.047 0.000 1.589 266 M HN 0.663 nan 8.290 nan 0.000 0.431 267 L N 3.700 124.821 121.223 -0.169 0.000 2.317 267 L HA 0.736 5.075 4.340 -0.001 0.000 0.281 267 L C -0.042 176.686 176.870 -0.237 0.000 1.024 267 L CA -0.461 54.207 54.840 -0.287 0.000 0.810 267 L CB 1.776 43.571 42.059 -0.440 0.000 1.240 267 L HN 0.733 nan 8.230 nan 0.000 0.427 268 T N -0.130 114.261 114.554 -0.271 0.000 2.648 268 T HA 0.413 4.762 4.350 -0.001 0.000 0.304 268 T C -0.549 174.053 174.700 -0.162 0.000 1.312 268 T CA -0.157 61.860 62.100 -0.138 0.000 1.023 268 T CB 1.769 70.573 68.868 -0.107 0.000 1.612 268 T HN 0.788 nan 8.240 nan 0.000 0.487 269 T N 0.297 114.806 114.554 -0.076 0.000 2.847 269 T HA 0.344 4.694 4.350 -0.001 0.000 0.279 269 T C 1.095 175.749 174.700 -0.076 0.000 0.984 269 T CA -0.451 61.609 62.100 -0.067 0.000 0.988 269 T CB 1.069 69.916 68.868 -0.035 0.000 1.040 269 T HN 0.530 nan 8.240 nan 0.000 0.528 270 Q N 0.112 119.879 119.800 -0.054 0.000 2.084 270 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 270 Q C 1.980 177.965 176.000 -0.024 0.000 0.978 270 Q CA 1.988 57.767 55.803 -0.040 0.000 0.844 270 Q CB -0.408 28.313 28.738 -0.028 0.000 0.898 270 Q HN 0.882 nan 8.270 nan 0.000 0.426 271 E N 0.303 120.494 120.200 -0.015 0.000 2.085 271 E HA -0.128 4.222 4.350 -0.001 0.000 0.194 271 E C 2.001 178.643 176.600 0.071 0.000 0.994 271 E CA 1.476 57.892 56.400 0.026 0.000 0.801 271 E CB -0.282 29.436 29.700 0.031 0.000 0.743 271 E HN 0.479 nan 8.360 nan 0.000 0.453 272 I N -0.138 120.403 120.570 -0.048 0.000 2.333 272 I HA -0.133 4.037 4.170 -0.001 0.000 0.246 272 I C 2.293 178.356 176.117 -0.089 0.000 1.106 272 I CA 0.866 62.075 61.300 -0.153 0.000 1.411 272 I CB -0.323 37.438 38.000 -0.398 0.000 1.082 272 I HN 0.142 nan 8.210 nan 0.000 0.420 273 A N 0.809 123.568 122.820 -0.101 0.000 2.019 273 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 273 A C 2.437 180.000 177.584 -0.035 0.000 1.164 273 A CA 1.912 53.893 52.037 -0.094 0.000 0.644 273 A CB -0.789 18.172 19.000 -0.064 0.000 0.805 273 A HN 0.538 nan 8.150 nan 0.000 0.449 274 S N -0.067 115.629 115.700 -0.006 0.000 2.469 274 S HA 0.088 4.558 4.470 -0.001 0.000 0.238 274 S C 1.897 176.517 174.600 0.034 0.000 0.998 274 S CA 1.071 59.280 58.200 0.014 0.000 0.957 274 S CB -0.507 62.697 63.200 0.008 0.000 0.764 274 S HN 0.844 nan 8.310 nan 0.000 0.514 275 A N 1.196 124.035 122.820 0.032 0.000 1.972 275 A HA 0.216 4.536 4.320 -0.001 0.000 0.219 275 A C 0.834 178.562 177.584 0.239 0.000 1.169 275 A CA 0.324 52.397 52.037 0.059 0.000 0.635 275 A CB -0.730 18.293 19.000 0.038 0.000 0.810 275 A HN 0.630 nan 8.150 nan 0.000 0.446 276 F N 0.222 120.225 119.950 0.087 0.000 2.471 276 F HA 0.462 4.989 4.527 -0.001 0.000 0.365 276 F C 1.356 177.120 175.800 -0.060 0.000 1.095 276 F CA -0.231 57.761 58.000 -0.012 0.000 1.174 276 F CB 0.155 39.101 39.000 -0.091 0.000 1.105 276 F HN 0.503 nan 8.300 nan 0.000 0.535 283 S N -1.468 114.243 115.700 0.018 0.000 2.524 283 S HA 0.447 4.917 4.470 -0.001 0.000 0.215 283 S C 0.739 175.334 174.600 -0.008 0.000 0.986 283 S CA 1.171 59.368 58.200 -0.004 0.000 0.911 283 S CB 0.578 63.768 63.200 -0.016 0.000 0.805 283 S HN 0.974 nan 8.310 nan 0.000 0.501 284 T N 0.485 115.061 114.554 0.036 0.000 2.906 284 T HA 0.609 4.959 4.350 -0.001 0.000 0.295 284 T C -2.317 172.474 174.700 0.152 0.000 1.061 284 T CA -0.598 61.530 62.100 0.047 0.000 1.000 284 T CB 1.625 70.550 68.868 0.095 0.000 1.103 284 T HN 0.283 nan 8.240 nan 0.000 0.486 285 Y N 2.114 122.406 120.300 -0.013 0.000 2.457 285 Y HA 0.560 5.109 4.550 -0.001 0.000 0.343 285 Y C 0.372 176.324 175.900 0.086 0.000 0.994 285 Y CA 0.643 58.757 58.100 0.024 0.000 1.031 285 Y CB 1.414 39.873 38.460 -0.002 0.000 1.246 285 Y HN 1.226 nan 8.280 nan 0.000 0.449 286 G N 2.456 110.941 108.800 -0.525 0.000 2.645 286 G HA2 0.353 4.313 3.960 -0.001 0.000 0.246 286 G HA3 0.353 4.313 3.960 -0.001 0.000 0.246 286 G C 0.022 174.940 174.900 0.031 0.000 1.322 286 G CA -0.005 44.897 45.100 -0.330 0.000 0.898 286 G HN 2.301 nan 8.290 nan 0.000 0.573 287 G N -1.259 107.569 108.800 0.047 0.000 3.434 287 G HA2 0.280 4.239 3.960 -0.001 0.000 0.686 287 G HA3 0.280 4.239 3.960 -0.001 0.000 0.686 287 G C -0.316 174.514 174.900 -0.117 0.000 1.099 287 G CA 0.715 45.806 45.100 -0.015 0.000 0.931 287 G HN 1.772 nan 8.290 nan 0.000 0.520 288 N N 3.769 122.409 118.700 -0.099 0.000 2.452 288 N HA 0.205 4.945 4.740 -0.001 0.000 0.266 288 N C -0.636 174.777 175.510 -0.162 0.000 1.209 288 N CA -1.088 51.917 53.050 -0.074 0.000 0.929 288 N CB 1.334 39.848 38.487 0.044 0.000 1.063 288 N HN 0.138 nan 8.380 nan 0.000 0.472 289 P HA -0.193 nan 4.420 nan 0.000 0.216 289 P C 1.747 178.923 177.300 -0.206 0.000 1.157 289 P CA 1.035 64.052 63.100 -0.138 0.000 0.880 289 P CB 0.307 31.974 31.700 -0.055 0.000 0.791 290 L N -1.279 119.817 121.223 -0.211 0.000 1.994 290 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 290 L C 2.320 178.737 176.870 -0.754 0.000 1.071 290 L CA 1.906 56.507 54.840 -0.399 0.000 0.745 290 L CB -0.950 40.895 42.059 -0.358 0.000 0.892 290 L HN -0.045 nan 8.230 nan 0.000 0.431 291 A N -0.980 121.349 122.820 -0.818 0.000 1.883 291 A HA -0.275 4.044 4.320 -0.001 0.000 0.217 291 A C 2.287 179.511 177.584 -0.599 0.000 1.186 291 A CA 2.034 53.486 52.037 -0.974 0.000 0.624 291 A CB -1.304 17.487 19.000 -0.350 0.000 0.822 291 A HN 0.633 nan 8.150 nan 0.000 0.444 292 C N -1.139 117.876 119.300 -0.474 0.000 2.446 292 C HA 0.190 4.649 4.460 -0.001 0.000 0.279 292 C C 3.254 178.043 174.990 -0.335 0.000 1.366 292 C CA 0.387 59.131 59.018 -0.458 0.000 1.763 292 C CB -1.356 26.061 27.740 -0.538 0.000 1.929 292 C HN 0.699 nan 8.230 nan 0.000 0.509 293 A N 0.554 123.185 122.820 -0.314 0.000 1.873 293 A HA -0.086 4.234 4.320 -0.001 0.000 0.215 293 A C 2.293 179.751 177.584 -0.211 0.000 1.186 293 A CA 2.064 53.964 52.037 -0.229 0.000 0.616 293 A CB -0.775 18.101 19.000 -0.207 0.000 0.823 293 A HN 0.331 nan 8.150 nan 0.000 0.442 294 V N -0.022 119.715 119.914 -0.294 0.000 2.295 294 V HA -0.263 3.857 4.120 -0.001 0.000 0.246 294 V C 3.069 179.076 176.094 -0.144 0.000 1.049 294 V CA 2.032 64.199 62.300 -0.221 0.000 1.024 294 V CB -1.261 30.380 31.823 -0.304 0.000 0.648 294 V HN 0.616 nan 8.190 nan 0.000 0.447 295 A N 0.392 123.108 122.820 -0.174 0.000 1.933 295 A HA -0.094 4.226 4.320 -0.001 0.000 0.218 295 A C 2.400 179.973 177.584 -0.018 0.000 1.175 295 A CA 1.920 53.910 52.037 -0.078 0.000 0.628 295 A CB -1.163 17.773 19.000 -0.107 0.000 0.814 295 A HN 0.542 nan 8.150 nan 0.000 0.444 296 G N -0.455 108.300 108.800 -0.076 0.000 2.421 296 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.216 296 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.216 296 G C 1.754 176.676 174.900 0.036 0.000 1.171 296 G CA 1.421 46.503 45.100 -0.030 0.000 0.775 296 G HN 0.797 nan 8.290 nan 0.000 0.543 297 A N 1.062 123.875 122.820 -0.011 0.000 1.933 297 A HA 0.295 4.615 4.320 -0.001 0.000 0.218 297 A C 2.794 180.368 177.584 -0.017 0.000 1.175 297 A CA 2.195 54.227 52.037 -0.008 0.000 0.628 297 A CB -0.703 18.280 19.000 -0.029 0.000 0.814 297 A HN 0.759 nan 8.150 nan 0.000 0.444 298 A N -1.236 121.573 122.820 -0.019 0.000 1.898 298 A HA -0.032 4.287 4.320 -0.001 0.000 0.216 298 A C 2.058 179.643 177.584 0.002 0.000 1.181 298 A CA 1.490 53.501 52.037 -0.043 0.000 0.620 298 A CB -0.727 18.257 19.000 -0.027 0.000 0.819 298 A HN 0.632 nan 8.150 nan 0.000 0.442 299 F N 1.204 121.118 119.950 -0.060 0.000 2.126 299 F HA -0.212 4.314 4.527 -0.001 0.000 0.299 299 F C 1.720 177.498 175.800 -0.036 0.000 1.096 299 F CA 2.124 60.102 58.000 -0.036 0.000 1.255 299 F CB -0.084 38.915 39.000 -0.002 0.000 0.997 299 F HN 0.233 nan 8.300 nan 0.000 0.479 300 D N 0.413 120.926 120.400 0.188 0.000 2.218 300 D HA -0.158 4.481 4.640 -0.001 0.000 0.204 300 D C 2.305 178.591 176.300 -0.023 0.000 0.976 300 D CA 1.498 55.558 54.000 0.100 0.000 0.853 300 D CB -0.200 40.656 40.800 0.094 0.000 0.939 300 D HN 0.375 nan 8.370 nan 0.000 0.481 301 I N 0.013 120.542 120.570 -0.068 0.000 2.296 301 I HA -0.101 4.069 4.170 -0.001 0.000 0.242 301 I C 2.292 178.329 176.117 -0.133 0.000 1.087 301 I CA 0.374 61.617 61.300 -0.095 0.000 1.393 301 I CB 0.058 37.973 38.000 -0.141 0.000 1.093 301 I HN -0.111 nan 8.210 nan 0.000 0.421 302 I N 0.782 121.240 120.570 -0.188 0.000 2.179 302 I HA -0.278 3.892 4.170 -0.001 0.000 0.242 302 I C 1.205 177.159 176.117 -0.272 0.000 1.088 302 I CA 1.196 62.363 61.300 -0.222 0.000 1.357 302 I CB -0.408 37.442 38.000 -0.250 0.000 1.051 302 I HN 0.212 nan 8.210 nan 0.000 0.409 303 N N 1.570 120.022 118.700 -0.413 0.000 3.210 303 N HA -0.005 4.735 4.740 -0.001 0.000 0.314 303 N C -0.544 174.848 175.510 -0.197 0.000 1.291 303 N CA 0.104 52.912 53.050 -0.404 0.000 1.202 303 N CB -0.311 37.721 38.487 -0.759 0.000 1.475 303 N HN 0.278 nan 8.380 nan 0.000 0.554 304 T N -2.497 111.977 114.554 -0.133 0.000 2.876 304 T HA 0.421 4.770 4.350 -0.001 0.000 0.289 304 T C -2.003 172.666 174.700 -0.052 0.000 1.014 304 T CA -1.955 60.104 62.100 -0.069 0.000 0.986 304 T CB 2.132 70.972 68.868 -0.046 0.000 1.021 304 T HN -0.185 nan 8.240 nan 0.000 0.458 305 P HA -0.118 nan 4.420 nan 0.000 0.216 305 P C 1.093 178.384 177.300 -0.016 0.000 1.150 305 P CA 1.198 64.285 63.100 -0.022 0.000 0.843 305 P CB 0.171 31.863 31.700 -0.014 0.000 0.787 306 E N -0.929 119.263 120.200 -0.013 0.000 2.047 306 E HA -0.097 4.253 4.350 -0.001 0.000 0.191 306 E C 2.059 178.656 176.600 -0.005 0.000 0.987 306 E CA 0.860 57.257 56.400 -0.006 0.000 0.799 306 E CB -1.241 28.458 29.700 -0.002 0.000 0.752 306 E HN -0.005 nan 8.360 nan 0.000 0.449 307 V N 0.941 120.844 119.914 -0.018 0.000 2.343 307 V HA -0.231 3.889 4.120 -0.001 0.000 0.247 307 V C 2.198 178.279 176.094 -0.023 0.000 1.051 307 V CA 1.467 63.752 62.300 -0.025 0.000 1.036 307 V CB -0.473 31.321 31.823 -0.049 0.000 0.654 307 V HN 0.236 nan 8.190 nan 0.000 0.451 308 L N -0.714 120.494 121.223 -0.024 0.000 2.056 308 L HA -0.227 4.113 4.340 -0.001 0.000 0.207 308 L C 2.656 179.588 176.870 0.104 0.000 1.078 308 L CA 1.571 56.415 54.840 0.008 0.000 0.749 308 L CB -0.626 41.428 42.059 -0.009 0.000 0.901 308 L HN 0.342 nan 8.230 nan 0.000 0.433 309 Q N -0.101 119.738 119.800 0.065 0.000 2.061 309 Q HA -0.168 4.172 4.340 -0.001 0.000 0.204 309 Q C 2.336 178.394 176.000 0.096 0.000 0.984 309 Q CA 1.614 57.462 55.803 0.073 0.000 0.846 309 Q CB -0.487 28.260 28.738 0.015 0.000 0.902 309 Q HN 0.599 nan 8.270 nan 0.000 0.421 310 G N 0.726 109.554 108.800 0.048 0.000 2.450 310 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.220 310 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.220 310 G C 1.359 176.271 174.900 0.021 0.000 1.130 310 G CA 0.672 45.790 45.100 0.031 0.000 0.760 310 G HN 0.250 nan 8.290 nan 0.000 0.557 311 I N 0.067 120.636 120.570 -0.003 0.000 2.264 311 I HA -0.196 3.974 4.170 -0.001 0.000 0.248 311 I C 2.550 178.579 176.117 -0.146 0.000 1.111 311 I CA 1.049 62.291 61.300 -0.096 0.000 1.382 311 I CB -0.250 37.646 38.000 -0.173 0.000 1.060 311 I HN 0.222 nan 8.210 nan 0.000 0.418 312 H N -0.104 118.939 119.070 -0.045 0.000 2.395 312 H HA -0.065 4.491 4.556 -0.001 0.000 0.299 312 H C 2.371 177.681 175.328 -0.030 0.000 1.070 312 H CA 1.813 57.835 56.048 -0.044 0.000 1.356 312 H CB -0.269 29.468 29.762 -0.043 0.000 1.401 312 H HN 0.336 nan 8.280 nan 0.000 0.524 313 T N 1.374 115.985 114.554 0.095 0.000 2.708 313 T HA -0.119 4.231 4.350 -0.001 0.000 0.266 313 T C 2.000 176.711 174.700 0.020 0.000 1.037 313 T CA 1.257 63.382 62.100 0.042 0.000 1.146 313 T CB -0.024 68.860 68.868 0.028 0.000 0.865 313 T HN 0.328 nan 8.240 nan 0.000 0.435 314 K N 0.678 121.090 120.400 0.021 0.000 2.097 314 K HA -0.031 4.289 4.320 -0.001 0.000 0.206 314 K C 2.535 179.215 176.600 0.133 0.000 1.049 314 K CA 0.869 57.184 56.287 0.048 0.000 0.933 314 K CB -0.137 32.407 32.500 0.074 0.000 0.717 314 K HN 0.201 nan 8.250 nan 0.000 0.442 315 R N 1.220 121.746 120.500 0.042 0.000 2.094 315 R HA -0.245 4.094 4.340 -0.001 0.000 0.239 315 R C 2.287 178.604 176.300 0.028 0.000 1.137 315 R CA 1.881 57.980 56.100 -0.001 0.000 0.943 315 R CB -0.113 30.122 30.300 -0.108 0.000 0.850 315 R HN 0.047 nan 8.270 nan 0.000 0.433 316 Q N 0.517 120.322 119.800 0.009 0.000 2.167 316 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 316 Q C 1.959 177.943 176.000 -0.028 0.000 0.970 316 Q CA 1.726 57.524 55.803 -0.009 0.000 0.855 316 Q CB 0.071 28.806 28.738 -0.006 0.000 0.911 316 Q HN 0.493 nan 8.270 nan 0.000 0.438 317 Q N -1.358 118.422 119.800 -0.034 0.000 2.084 317 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 317 Q C 1.720 177.647 176.000 -0.121 0.000 0.978 317 Q CA 1.526 57.269 55.803 -0.099 0.000 0.844 317 Q CB -0.167 28.473 28.738 -0.165 0.000 0.898 317 Q HN 0.386 nan 8.270 nan 0.000 0.426 318 F N -0.342 119.519 119.950 -0.148 0.000 2.102 318 F HA -0.223 4.303 4.527 -0.001 0.000 0.298 318 F C 2.282 177.954 175.800 -0.213 0.000 1.105 318 F CA 0.906 58.760 58.000 -0.243 0.000 1.239 318 F CB -0.354 38.377 39.000 -0.449 0.000 0.991 318 F HN -0.118 nan 8.300 nan 0.000 0.474 319 V N -0.301 119.615 119.914 0.002 0.000 2.343 319 V HA -0.322 3.798 4.120 -0.001 0.000 0.247 319 V C 2.168 178.242 176.094 -0.034 0.000 1.051 319 V CA 1.897 64.165 62.300 -0.052 0.000 1.036 319 V CB -0.723 31.066 31.823 -0.055 0.000 0.654 319 V HN 0.372 nan 8.190 nan 0.000 0.451 320 Q N -1.199 118.565 119.800 -0.061 0.000 2.124 320 Q HA -0.212 4.127 4.340 -0.001 0.000 0.202 320 Q C 2.312 178.260 176.000 -0.086 0.000 0.977 320 Q CA 1.654 57.399 55.803 -0.096 0.000 0.850 320 Q CB -0.212 28.429 28.738 -0.163 0.000 0.901 320 Q HN 0.703 nan 8.270 nan 0.000 0.429 321 H N -0.171 118.899 119.070 -0.001 0.000 2.326 321 H HA -0.097 4.458 4.556 -0.001 0.000 0.301 321 H C 2.067 177.455 175.328 0.100 0.000 1.081 321 H CA 1.020 57.092 56.048 0.041 0.000 1.334 321 H CB -0.012 29.759 29.762 0.016 0.000 1.385 321 H HN 0.149 nan 8.280 nan 0.000 0.504 322 L N 1.359 122.688 121.223 0.177 0.000 2.042 322 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 322 L C 2.471 179.491 176.870 0.250 0.000 1.076 322 L CA 1.475 56.426 54.840 0.186 0.000 0.749 322 L CB -0.918 41.096 42.059 -0.074 0.000 0.893 322 L HN 0.272 nan 8.230 nan 0.000 0.432 323 Q N -1.570 118.311 119.800 0.136 0.000 2.079 323 Q HA -0.135 4.205 4.340 -0.001 0.000 0.200 323 Q C 2.284 178.354 176.000 0.118 0.000 0.974 323 Q CA 1.531 57.405 55.803 0.118 0.000 0.840 323 Q CB -0.239 28.529 28.738 0.050 0.000 0.898 323 Q HN 0.566 nan 8.270 nan 0.000 0.430 324 A N 0.691 123.576 122.820 0.109 0.000 1.930 324 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 324 A C 2.007 179.662 177.584 0.118 0.000 1.175 324 A CA 0.976 53.065 52.037 0.088 0.000 0.627 324 A CB -0.529 18.521 19.000 0.084 0.000 0.815 324 A HN 0.296 nan 8.150 nan 0.000 0.443 325 I N -0.297 120.409 120.570 0.227 0.000 2.226 325 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 325 I C 2.276 178.516 176.117 0.205 0.000 1.100 325 I CA 1.931 63.411 61.300 0.300 0.000 1.374 325 I CB -0.315 37.939 38.000 0.423 0.000 1.057 325 I HN 0.401 nan 8.210 nan 0.000 0.413 326 D N 0.779 121.294 120.400 0.193 0.000 2.144 326 D HA -0.206 4.434 4.640 -0.001 0.000 0.200 326 D C 2.049 178.373 176.300 0.040 0.000 0.978 326 D CA 1.323 55.380 54.000 0.095 0.000 0.833 326 D CB 0.068 40.993 40.800 0.208 0.000 0.961 326 D HN 0.281 nan 8.370 nan 0.000 0.470 327 E N -0.341 119.878 120.200 0.032 0.000 2.118 327 E HA -0.238 4.112 4.350 -0.001 0.000 0.195 327 E C 1.990 178.532 176.600 -0.097 0.000 0.992 327 E CA 0.892 57.281 56.400 -0.019 0.000 0.804 327 E CB -0.044 29.648 29.700 -0.014 0.000 0.741 327 E HN 0.438 nan 8.360 nan 0.000 0.458 328 Q N -0.699 118.986 119.800 -0.192 0.000 2.123 328 Q HA -0.044 4.296 4.340 -0.001 0.000 0.196 328 Q C 1.128 176.792 176.000 -0.561 0.000 0.958 328 Q CA 0.966 56.482 55.803 -0.479 0.000 0.841 328 Q CB 0.246 28.507 28.738 -0.794 0.000 0.915 328 Q HN 0.252 nan 8.270 nan 0.000 0.455 329 F N -0.124 119.792 119.950 -0.057 0.000 2.706 329 F HA 0.206 4.733 4.527 -0.001 0.000 0.308 329 F C -0.185 175.568 175.800 -0.078 0.000 1.095 329 F CA -0.239 57.710 58.000 -0.084 0.000 1.244 329 F CB 0.796 39.697 39.000 -0.166 0.000 1.063 329 F HN -0.002 nan 8.300 nan 0.000 0.582 330 D N 1.641 122.075 120.400 0.056 0.000 2.812 330 D HA -0.233 4.406 4.640 -0.001 0.000 0.237 330 D C 0.527 176.853 176.300 0.044 0.000 1.162 330 D CA 0.529 54.563 54.000 0.056 0.000 0.740 330 D CB -1.065 39.789 40.800 0.089 0.000 1.000 330 D HN 0.524 nan 8.370 nan 0.000 0.416 331 I N -0.397 120.075 120.570 -0.163 0.000 4.338 331 I HA 0.257 4.427 4.170 -0.001 0.000 0.315 331 I C -0.118 175.767 176.117 -0.386 0.000 1.262 331 I CA -0.140 60.894 61.300 -0.444 0.000 1.298 331 I CB 0.370 37.758 38.000 -1.019 0.000 1.257 331 I HN 0.009 nan 8.210 nan 0.000 0.444 332 F N 0.864 120.834 119.950 0.033 0.000 2.458 332 F HA 0.254 4.781 4.527 -0.001 0.000 0.336 332 F C 1.419 177.250 175.800 0.053 0.000 1.114 332 F CA -0.641 57.382 58.000 0.037 0.000 0.987 332 F CB 1.898 40.921 39.000 0.038 0.000 1.130 332 F HN -0.080 nan 8.300 nan 0.000 0.458 333 S N -0.479 115.374 115.700 0.255 0.000 2.492 333 S HA 0.129 4.598 4.470 -0.001 0.000 0.218 333 S C -0.225 174.448 174.600 0.123 0.000 1.016 333 S CA 0.101 58.395 58.200 0.156 0.000 0.916 333 S CB 0.161 63.436 63.200 0.126 0.000 0.791 333 S HN 0.647 nan 8.310 nan 0.000 0.513 334 D N -0.263 120.210 120.400 0.121 0.000 2.886 334 D HA 0.496 5.136 4.640 -0.001 0.000 0.216 334 D C -1.783 174.519 176.300 0.004 0.000 1.256 334 D CA -0.383 53.652 54.000 0.059 0.000 0.844 334 D CB 1.560 42.388 40.800 0.046 0.000 1.669 334 D HN 0.214 nan 8.370 nan 0.000 0.513 335 I N 4.083 124.639 120.570 -0.023 0.000 2.411 335 I HA 0.524 4.694 4.170 -0.001 0.000 0.284 335 I C 0.365 176.445 176.117 -0.061 0.000 1.012 335 I CA -0.574 60.676 61.300 -0.083 0.000 1.119 335 I CB 1.142 39.080 38.000 -0.103 0.000 1.261 335 I HN 0.318 nan 8.210 nan 0.000 0.448 336 R N 4.355 124.814 120.500 -0.069 0.000 3.003 336 R HA 0.981 5.321 4.340 -0.001 0.000 0.251 336 R C -0.030 176.228 176.300 -0.070 0.000 1.265 336 R CA -0.736 55.334 56.100 -0.051 0.000 1.026 336 R CB 1.311 31.598 30.300 -0.022 0.000 1.307 336 R HN 0.674 nan 8.270 nan 0.000 0.475 337 G N -0.212 108.553 108.800 -0.058 0.000 2.500 337 G HA2 0.004 3.964 3.960 -0.001 0.000 0.209 337 G HA3 0.004 3.964 3.960 -0.001 0.000 0.209 337 G C -1.090 173.748 174.900 -0.103 0.000 1.283 337 G CA -0.245 44.809 45.100 -0.077 0.000 0.960 337 G HN 0.586 nan 8.290 nan 0.000 0.528 338 M N 0.331 119.849 119.600 -0.137 0.000 2.421 338 M HA 0.532 5.011 4.480 -0.001 0.000 0.287 338 M C 0.934 177.096 176.300 -0.230 0.000 1.183 338 M CA 0.661 55.844 55.300 -0.194 0.000 0.916 338 M CB 1.928 34.391 32.600 -0.229 0.000 1.701 338 M HN 2.735 nan 8.290 nan 0.000 0.470 339 G N 2.100 110.716 108.800 -0.307 0.000 2.651 339 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.315 339 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.315 339 G C 0.040 174.763 174.900 -0.296 0.000 1.258 339 G CA 0.267 45.133 45.100 -0.389 0.000 1.002 339 G HN 0.681 nan 8.290 nan 0.000 0.551 340 L N 0.637 121.696 121.223 -0.273 0.000 2.783 340 L HA 0.459 4.798 4.340 -0.001 0.000 0.236 340 L C 0.677 177.389 176.870 -0.262 0.000 1.225 340 L CA -0.135 54.529 54.840 -0.294 0.000 1.026 340 L CB 0.078 41.979 42.059 -0.263 0.000 1.314 340 L HN 0.333 nan 8.230 nan 0.000 0.489 341 L N 1.809 122.903 121.223 -0.215 0.000 2.283 341 L HA 0.510 4.850 4.340 -0.001 0.000 0.281 341 L C -0.764 176.006 176.870 -0.168 0.000 1.033 341 L CA -0.308 54.430 54.840 -0.171 0.000 0.848 341 L CB 0.929 42.912 42.059 -0.127 0.000 1.226 341 L HN 0.132 nan 8.230 nan 0.000 0.429 342 I N 4.011 124.486 120.570 -0.159 0.000 2.406 342 I HA 0.481 4.651 4.170 -0.001 0.000 0.290 342 I C 0.436 176.532 176.117 -0.036 0.000 0.999 342 I CA -0.527 60.694 61.300 -0.133 0.000 1.124 342 I CB 1.974 39.828 38.000 -0.243 0.000 1.289 342 I HN 0.531 nan 8.210 nan 0.000 0.441 343 G N 4.179 112.940 108.800 -0.067 0.000 2.470 343 G HA2 0.719 4.679 3.960 -0.001 0.000 0.320 343 G HA3 0.719 4.679 3.960 -0.001 0.000 0.320 343 G C -1.031 173.809 174.900 -0.100 0.000 1.245 343 G CA -0.580 44.483 45.100 -0.062 0.000 0.935 343 G HN 0.742 nan 8.290 nan 0.000 0.476 344 A N 2.456 125.196 122.820 -0.133 0.000 2.360 344 A HA 0.623 4.942 4.320 -0.001 0.000 0.309 344 A C 0.011 177.527 177.584 -0.113 0.000 1.311 344 A CA -0.602 51.241 52.037 -0.323 0.000 0.805 344 A CB 0.708 19.176 19.000 -0.887 0.000 1.144 344 A HN 0.674 nan 8.150 nan 0.000 0.486 345 E N 2.961 123.166 120.200 0.008 0.000 2.344 345 E HA 0.340 4.689 4.350 -0.001 0.000 0.270 345 E C -0.717 176.042 176.600 0.266 0.000 1.021 345 E CA -0.267 56.202 56.400 0.115 0.000 0.887 345 E CB 0.485 30.237 29.700 0.086 0.000 0.997 345 E HN 0.662 nan 8.360 nan 0.000 0.429 346 L N 4.210 125.588 121.223 0.258 0.000 2.397 346 L HA 0.213 4.552 4.340 -0.001 0.000 0.271 346 L C 0.783 177.783 176.870 0.218 0.000 1.148 346 L CA -0.185 54.814 54.840 0.265 0.000 0.825 346 L CB 0.536 42.734 42.059 0.233 0.000 1.117 346 L HN 0.485 nan 8.230 nan 0.000 0.456 347 K N 2.879 123.409 120.400 0.216 0.000 2.276 347 K HA 0.057 4.377 4.320 -0.001 0.000 0.259 347 K C -1.485 175.213 176.600 0.163 0.000 1.001 347 K CA -1.121 55.275 56.287 0.182 0.000 0.927 347 K CB 0.441 33.049 32.500 0.180 0.000 0.969 347 K HN 0.268 nan 8.250 nan 0.000 0.490 348 P HA -0.261 nan 4.420 nan 0.000 0.217 348 P C 0.710 178.020 177.300 0.016 0.000 1.151 348 P CA 1.476 64.611 63.100 0.059 0.000 0.849 348 P CB 0.188 31.910 31.700 0.037 0.000 0.787 349 K N -1.455 118.922 120.400 -0.039 0.000 2.209 349 K HA -0.153 4.166 4.320 -0.001 0.000 0.204 349 K C 0.575 176.938 176.600 -0.395 0.000 1.048 349 K CA 1.276 57.412 56.287 -0.251 0.000 0.940 349 K CB -0.166 32.106 32.500 -0.379 0.000 0.729 349 K HN 0.199 nan 8.250 nan 0.000 0.451 350 Y N 0.548 120.905 120.300 0.096 0.000 2.696 350 Y HA 0.229 4.779 4.550 -0.001 0.000 0.260 350 Y C -0.120 175.872 175.900 0.153 0.000 1.165 350 Y CA -0.661 57.533 58.100 0.158 0.000 1.189 350 Y CB 0.551 39.148 38.460 0.228 0.000 1.180 350 Y HN -0.224 nan 8.280 nan 0.000 0.538 351 K N 1.113 121.624 120.400 0.184 0.000 2.447 351 K HA 0.179 4.498 4.320 -0.001 0.000 0.281 351 K C 1.097 177.777 176.600 0.133 0.000 1.031 351 K CA 1.250 57.624 56.287 0.145 0.000 1.019 351 K CB 0.350 32.904 32.500 0.089 0.000 0.918 351 K HN 0.671 nan 8.250 nan 0.000 0.476 352 G N 4.301 113.182 108.800 0.135 0.000 2.157 352 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.248 352 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.248 352 G C 0.475 175.456 174.900 0.134 0.000 0.979 352 G CA 0.278 45.445 45.100 0.111 0.000 0.650 352 G HN 0.705 nan 8.290 nan 0.000 0.529 353 R N -0.162 120.461 120.500 0.204 0.000 2.652 353 R HA 0.553 4.892 4.340 -0.001 0.000 0.372 353 R C 2.237 178.729 176.300 0.320 0.000 1.104 353 R CA 0.484 56.717 56.100 0.222 0.000 1.072 353 R CB 0.279 30.723 30.300 0.241 0.000 1.367 353 R HN 0.360 nan 8.270 nan 0.000 0.577 354 A N 1.140 124.127 122.820 0.277 0.000 1.972 354 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 354 A C 2.083 179.795 177.584 0.213 0.000 1.169 354 A CA 1.097 53.305 52.037 0.286 0.000 0.635 354 A CB -0.261 18.831 19.000 0.154 0.000 0.810 354 A HN 0.237 nan 8.150 nan 0.000 0.446 355 R N -0.396 120.178 120.500 0.124 0.000 2.092 355 R HA -0.141 4.198 4.340 -0.001 0.000 0.231 355 R C 1.197 177.564 176.300 0.111 0.000 1.119 355 R CA 1.568 57.700 56.100 0.053 0.000 0.970 355 R CB -0.274 30.074 30.300 0.080 0.000 0.864 355 R HN 0.474 nan 8.270 nan 0.000 0.440 356 D N -0.164 120.291 120.400 0.091 0.000 2.117 356 D HA -0.174 4.466 4.640 -0.001 0.000 0.197 356 D C 1.636 177.867 176.300 -0.115 0.000 0.987 356 D CA 1.326 55.303 54.000 -0.037 0.000 0.829 356 D CB -0.328 40.328 40.800 -0.240 0.000 0.961 356 D HN 0.238 nan 8.370 nan 0.000 0.460 357 F N 0.484 120.483 119.950 0.081 0.000 2.259 357 F HA 0.042 4.569 4.527 -0.001 0.000 0.298 357 F C 2.365 178.253 175.800 0.147 0.000 1.088 357 F CA 0.112 58.157 58.000 0.075 0.000 1.358 357 F CB -0.291 38.768 39.000 0.099 0.000 1.040 357 F HN -0.088 nan 8.300 nan 0.000 0.505 358 L N -1.067 120.297 121.223 0.236 0.000 2.017 358 L HA -0.260 4.080 4.340 -0.001 0.000 0.208 358 L C 2.236 179.135 176.870 0.048 0.000 1.073 358 L CA 1.715 56.599 54.840 0.073 0.000 0.745 358 L CB -0.459 41.521 42.059 -0.133 0.000 0.894 358 L HN 0.114 nan 8.230 nan 0.000 0.432 359 Y N -0.690 119.669 120.300 0.099 0.000 2.200 359 Y HA -0.225 4.324 4.550 -0.001 0.000 0.290 359 Y C 2.592 178.538 175.900 0.076 0.000 1.137 359 Y CA 0.870 59.018 58.100 0.080 0.000 1.163 359 Y CB -0.352 38.131 38.460 0.038 0.000 0.988 359 Y HN 0.333 nan 8.280 nan 0.000 0.518 360 A N 0.229 123.167 122.820 0.196 0.000 1.933 360 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 360 A C 2.482 180.146 177.584 0.134 0.000 1.175 360 A CA 1.713 53.811 52.037 0.102 0.000 0.628 360 A CB -1.516 17.482 19.000 -0.003 0.000 0.814 360 A HN 0.493 nan 8.150 nan 0.000 0.444 361 G N -0.307 108.621 108.800 0.214 0.000 2.446 361 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.217 361 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.217 361 G C 1.784 176.813 174.900 0.215 0.000 1.168 361 G CA 1.671 46.941 45.100 0.285 0.000 0.771 361 G HN 0.840 nan 8.290 nan 0.000 0.551 362 A N 0.321 123.275 122.820 0.223 0.000 1.908 362 A HA -0.001 4.319 4.320 -0.001 0.000 0.218 362 A C 2.290 179.995 177.584 0.202 0.000 1.181 362 A CA 2.210 54.402 52.037 0.259 0.000 0.627 362 A CB -0.556 18.669 19.000 0.375 0.000 0.818 362 A HN 0.311 nan 8.150 nan 0.000 0.445 363 E N -0.796 119.499 120.200 0.158 0.000 2.110 363 E HA -0.058 4.292 4.350 -0.001 0.000 0.193 363 E C 2.202 178.808 176.600 0.009 0.000 0.988 363 E CA 1.019 57.464 56.400 0.075 0.000 0.804 363 E CB -0.693 29.045 29.700 0.063 0.000 0.745 363 E HN 0.822 nan 8.360 nan 0.000 0.458 364 A N -0.831 122.006 122.820 0.030 0.000 2.238 364 A HA 0.441 4.760 4.320 -0.001 0.000 0.208 364 A C 1.910 179.465 177.584 -0.048 0.000 1.177 364 A CA 0.866 52.900 52.037 -0.005 0.000 0.804 364 A CB -0.375 18.642 19.000 0.028 0.000 0.823 364 A HN 0.786 nan 8.150 nan 0.000 0.482 365 G N -1.687 107.081 108.800 -0.054 0.000 2.142 365 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.225 365 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.225 365 G C -0.013 174.879 174.900 -0.012 0.000 1.015 365 G CA 0.226 45.224 45.100 -0.170 0.000 0.716 365 G HN 1.437 nan 8.290 nan 0.000 0.508 366 V N 0.744 120.710 119.914 0.086 0.000 2.531 366 V HA 0.797 4.916 4.120 -0.001 0.000 0.301 366 V C 0.200 176.340 176.094 0.077 0.000 1.034 366 V CA -1.053 61.256 62.300 0.015 0.000 0.865 366 V CB 1.560 33.387 31.823 0.007 0.000 0.995 366 V HN 0.306 nan 8.190 nan 0.000 0.424 367 M N 7.690 127.291 119.600 0.001 0.000 2.084 367 M HA 0.560 5.039 4.480 -0.001 0.000 0.351 367 M C -0.338 175.962 176.300 0.000 0.000 1.240 367 M CA -0.384 54.930 55.300 0.023 0.000 1.083 367 M CB 1.291 33.898 32.600 0.013 0.000 1.593 367 M HN 0.667 nan 8.290 nan 0.000 0.463 368 V N 1.995 121.881 119.914 -0.048 0.000 3.164 368 V HA 0.763 4.882 4.120 -0.001 0.000 0.313 368 V C -0.850 175.099 176.094 -0.241 0.000 1.188 368 V CA -1.000 61.172 62.300 -0.213 0.000 1.058 368 V CB 1.978 33.541 31.823 -0.432 0.000 1.110 368 V HN 0.812 nan 8.190 nan 0.000 0.453 369 L N 0.411 121.413 121.223 -0.368 0.000 2.279 369 L HA 0.681 5.020 4.340 -0.001 0.000 0.262 369 L C -0.606 176.105 176.870 -0.264 0.000 1.019 369 L CA -0.785 53.891 54.840 -0.274 0.000 0.823 369 L CB 2.254 44.167 42.059 -0.242 0.000 1.358 369 L HN 0.701 nan 8.230 nan 0.000 0.432 370 N N -0.085 118.505 118.700 -0.185 0.000 2.432 370 N HA 0.714 5.454 4.740 -0.001 0.000 0.292 370 N C -0.943 174.489 175.510 -0.130 0.000 1.193 370 N CA -0.510 52.460 53.050 -0.132 0.000 0.878 370 N CB 2.012 40.451 38.487 -0.079 0.000 1.252 370 N HN 0.631 nan 8.380 nan 0.000 0.520 371 A N 0.117 122.881 122.820 -0.095 0.000 3.216 371 A HA 0.683 5.003 4.320 -0.001 0.000 0.321 371 A C 0.457 178.011 177.584 -0.050 0.000 1.042 371 A CA 0.054 52.036 52.037 -0.091 0.000 0.838 371 A CB -0.633 18.309 19.000 -0.096 0.000 1.136 371 A HN 0.948 nan 8.150 nan 0.000 0.483 372 G N -0.112 108.666 108.800 -0.036 0.000 2.757 372 G HA2 0.275 4.235 3.960 -0.001 0.000 0.638 372 G HA3 0.275 4.235 3.960 -0.001 0.000 0.638 372 G C 0.874 175.786 174.900 0.020 0.000 1.344 372 G CA -0.209 44.892 45.100 0.002 0.000 0.855 372 G HN 1.815 nan 8.290 nan 0.000 0.537 373 A N -1.136 121.709 122.820 0.041 0.000 2.168 373 A HA 0.265 4.585 4.320 -0.001 0.000 0.215 373 A C 1.654 179.293 177.584 0.093 0.000 1.152 373 A CA 2.232 54.307 52.037 0.064 0.000 0.716 373 A CB -0.107 18.931 19.000 0.062 0.000 0.794 373 A HN 0.593 nan 8.150 nan 0.000 0.465 374 D N -1.160 119.289 120.400 0.082 0.000 2.398 374 D HA 0.235 4.874 4.640 -0.001 0.000 0.210 374 D C -0.306 176.058 176.300 0.107 0.000 1.094 374 D CA 0.428 54.492 54.000 0.107 0.000 0.839 374 D CB 0.896 41.749 40.800 0.089 0.000 0.963 374 D HN 0.134 nan 8.370 nan 0.000 0.506 375 V N 2.068 122.024 119.914 0.070 0.000 2.638 375 V HA 0.308 4.427 4.120 -0.001 0.000 0.306 375 V C -0.167 175.928 176.094 0.003 0.000 1.052 375 V CA -0.825 61.498 62.300 0.038 0.000 0.885 375 V CB 2.307 34.129 31.823 -0.002 0.000 0.999 375 V HN -0.073 nan 8.190 nan 0.000 0.424 376 M N 4.534 124.132 119.600 -0.004 0.000 2.180 376 M HA 0.506 4.986 4.480 -0.001 0.000 0.358 376 M C -0.187 175.961 176.300 -0.253 0.000 1.233 376 M CA 0.051 55.277 55.300 -0.123 0.000 1.114 376 M CB 0.604 33.190 32.600 -0.023 0.000 1.594 376 M HN 0.698 nan 8.290 nan 0.000 0.467 377 R N 2.466 122.708 120.500 -0.430 0.000 2.562 377 R HA 0.720 5.060 4.340 -0.001 0.000 0.298 377 R C -1.866 174.041 176.300 -0.655 0.000 0.961 377 R CA -0.360 55.519 56.100 -0.369 0.000 0.881 377 R CB 1.332 31.492 30.300 -0.234 0.000 1.159 377 R HN 0.516 nan 8.270 nan 0.000 0.450 378 F N 2.220 122.006 119.950 -0.274 0.000 2.518 378 F HA 0.604 5.131 4.527 -0.001 0.000 0.323 378 F C 0.071 175.666 175.800 -0.342 0.000 1.129 378 F CA -0.755 57.044 58.000 -0.335 0.000 0.920 378 F CB 2.638 41.311 39.000 -0.546 0.000 1.160 378 F HN 0.636 nan 8.300 nan 0.000 0.440 379 A N 4.228 126.978 122.820 -0.117 0.000 3.370 379 A HA 0.489 4.809 4.320 -0.001 0.000 0.295 379 A C -2.925 174.605 177.584 -0.090 0.000 1.030 379 A CA -1.268 50.686 52.037 -0.138 0.000 0.883 379 A CB -0.137 18.795 19.000 -0.114 0.000 1.191 379 A HN 0.325 nan 8.150 nan 0.000 0.507 380 P HA 0.176 nan 4.420 nan 0.000 0.277 380 P C 0.558 177.857 177.300 -0.001 0.000 1.271 380 P CA -0.008 63.113 63.100 0.036 0.000 0.795 380 P CB 0.802 32.573 31.700 0.118 0.000 1.101 381 S N -0.289 115.440 115.700 0.049 0.000 2.561 381 S HA -0.034 4.435 4.470 -0.001 0.000 0.294 381 S C 1.533 176.139 174.600 0.010 0.000 1.294 381 S CA -0.266 57.947 58.200 0.020 0.000 1.055 381 S CB -0.732 62.502 63.200 0.056 0.000 0.819 381 S HN 0.296 nan 8.310 nan 0.000 0.503 382 L N 4.156 125.365 121.223 -0.025 0.000 2.465 382 L HA 0.005 4.345 4.340 -0.001 0.000 0.224 382 L C 1.460 178.326 176.870 -0.007 0.000 1.145 382 L CA 0.510 55.325 54.840 -0.041 0.000 0.834 382 L CB -0.452 41.561 42.059 -0.076 0.000 0.944 382 L HN 0.772 nan 8.230 nan 0.000 0.451 383 V N -4.315 115.615 119.914 0.025 0.000 3.085 383 V HA 0.252 4.372 4.120 -0.001 0.000 0.345 383 V C 0.691 176.827 176.094 0.070 0.000 1.397 383 V CA -0.625 61.704 62.300 0.048 0.000 1.165 383 V CB 0.143 32.009 31.823 0.072 0.000 1.153 383 V HN -0.011 nan 8.190 nan 0.000 0.495 384 V N 2.623 122.589 119.914 0.087 0.000 2.584 384 V HA 0.091 4.211 4.120 -0.001 0.000 0.303 384 V C 0.809 176.947 176.094 0.073 0.000 1.035 384 V CA 0.600 62.971 62.300 0.119 0.000 1.172 384 V CB 0.439 32.390 31.823 0.214 0.000 0.896 384 V HN 0.682 nan 8.190 nan 0.000 0.486 385 E N 4.886 125.122 120.200 0.060 0.000 2.392 385 E HA 0.007 4.356 4.350 -0.001 0.000 0.264 385 E C 0.933 177.512 176.600 -0.035 0.000 1.024 385 E CA 0.225 56.637 56.400 0.021 0.000 0.903 385 E CB 0.921 30.640 29.700 0.031 0.000 0.963 385 E HN 0.866 nan 8.360 nan 0.000 0.432 386 E N 2.570 122.725 120.200 -0.076 0.000 2.097 386 E HA -0.269 4.080 4.350 -0.001 0.000 0.196 386 E C 1.657 178.111 176.600 -0.245 0.000 1.000 386 E CA 1.391 57.664 56.400 -0.211 0.000 0.804 386 E CB 0.081 29.707 29.700 -0.124 0.000 0.740 386 E HN 0.586 nan 8.360 nan 0.000 0.454 387 A N 1.221 124.014 122.820 -0.045 0.000 1.940 387 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 387 A C 1.792 179.386 177.584 0.017 0.000 1.176 387 A CA 2.005 54.063 52.037 0.035 0.000 0.631 387 A CB -0.483 18.548 19.000 0.051 0.000 0.814 387 A HN 0.281 nan 8.150 nan 0.000 0.446 388 D N -0.159 120.245 120.400 0.007 0.000 2.149 388 D HA -0.057 4.583 4.640 -0.001 0.000 0.201 388 D C 1.882 178.252 176.300 0.116 0.000 0.972 388 D CA 0.923 54.954 54.000 0.052 0.000 0.835 388 D CB -0.309 40.544 40.800 0.088 0.000 0.966 388 D HN 0.548 nan 8.370 nan 0.000 0.476 389 I N 0.858 121.401 120.570 -0.046 0.000 2.142 389 I HA -0.282 3.888 4.170 -0.001 0.000 0.240 389 I C 2.353 178.344 176.117 -0.209 0.000 1.078 389 I CA 1.114 62.228 61.300 -0.310 0.000 1.343 389 I CB -0.369 37.134 38.000 -0.828 0.000 1.046 389 I HN 0.101 nan 8.210 nan 0.000 0.405 390 H N 0.299 119.323 119.070 -0.077 0.000 2.321 390 H HA -0.189 4.367 4.556 -0.001 0.000 0.300 390 H C 2.107 177.374 175.328 -0.102 0.000 1.087 390 H CA 1.839 57.840 56.048 -0.079 0.000 1.319 390 H CB -0.433 29.361 29.762 0.054 0.000 1.379 390 H HN 0.346 nan 8.280 nan 0.000 0.501 391 E N 0.640 120.894 120.200 0.089 0.000 2.051 391 E HA -0.084 4.266 4.350 -0.001 0.000 0.192 391 E C 2.602 179.212 176.600 0.016 0.000 0.991 391 E CA 1.408 57.830 56.400 0.037 0.000 0.799 391 E CB -0.717 28.992 29.700 0.015 0.000 0.748 391 E HN 0.421 nan 8.360 nan 0.000 0.449 392 G N 0.237 109.056 108.800 0.032 0.000 2.418 392 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.217 392 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.217 392 G C 1.475 176.529 174.900 0.256 0.000 1.158 392 G CA 1.183 46.249 45.100 -0.057 0.000 0.771 392 G HN 0.201 nan 8.290 nan 0.000 0.545 393 M N 0.030 119.792 119.600 0.270 0.000 2.254 393 M HA 0.037 4.517 4.480 -0.001 0.000 0.265 393 M C 2.389 178.742 176.300 0.090 0.000 1.066 393 M CA 0.907 56.290 55.300 0.139 0.000 1.123 393 M CB -0.673 31.688 32.600 -0.398 0.000 1.388 393 M HN 0.324 nan 8.290 nan 0.000 0.425 394 Q N 0.754 120.554 119.800 0.000 0.000 2.079 394 Q HA -0.075 4.264 4.340 -0.001 0.000 0.200 394 Q C 2.017 178.073 176.000 0.093 0.000 0.974 394 Q CA 1.725 57.559 55.803 0.051 0.000 0.840 394 Q CB -0.073 28.683 28.738 0.030 0.000 0.898 394 Q HN 0.408 nan 8.270 nan 0.000 0.430 395 R N -1.024 119.533 120.500 0.094 0.000 2.081 395 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 395 R C 2.116 178.516 176.300 0.167 0.000 1.131 395 R CA 1.401 57.555 56.100 0.091 0.000 0.960 395 R CB -0.524 29.804 30.300 0.047 0.000 0.856 395 R HN 0.288 nan 8.270 nan 0.000 0.436 396 F N 1.482 121.500 119.950 0.115 0.000 2.186 396 F HA -0.097 4.430 4.527 -0.001 0.000 0.299 396 F C 2.262 178.146 175.800 0.140 0.000 1.090 396 F CA 1.064 59.170 58.000 0.177 0.000 1.307 396 F CB -0.372 38.820 39.000 0.319 0.000 1.019 396 F HN -0.020 nan 8.300 nan 0.000 0.489 397 A N -0.031 122.861 122.820 0.121 0.000 1.908 397 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 397 A C 2.135 179.691 177.584 -0.047 0.000 1.181 397 A CA 1.919 53.993 52.037 0.062 0.000 0.627 397 A CB -0.864 18.262 19.000 0.211 0.000 0.818 397 A HN 0.579 nan 8.150 nan 0.000 0.445 398 Q N -0.656 119.143 119.800 -0.003 0.000 2.124 398 Q HA -0.079 4.260 4.340 -0.001 0.000 0.202 398 Q C 2.429 178.362 176.000 -0.112 0.000 0.977 398 Q CA 1.325 57.113 55.803 -0.026 0.000 0.850 398 Q CB -0.408 28.335 28.738 0.008 0.000 0.901 398 Q HN 0.689 nan 8.270 nan 0.000 0.429 399 A N 0.453 123.197 122.820 -0.127 0.000 1.877 399 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 399 A C 2.358 179.797 177.584 -0.242 0.000 1.186 399 A CA 1.463 53.416 52.037 -0.140 0.000 0.620 399 A CB -0.818 18.141 19.000 -0.068 0.000 0.822 399 A HN 0.214 nan 8.150 nan 0.000 0.443 400 V N 0.046 119.700 119.914 -0.433 0.000 2.332 400 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 400 V C 2.835 178.506 176.094 -0.705 0.000 1.055 400 V CA 2.025 64.013 62.300 -0.520 0.000 1.038 400 V CB -1.558 29.782 31.823 -0.805 0.000 0.651 400 V HN 0.628 nan 8.190 nan 0.000 0.450 401 G N -0.341 107.963 108.800 -0.827 0.000 2.440 401 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.218 401 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.218 401 G C 1.661 176.426 174.900 -0.224 0.000 1.154 401 G CA 0.959 45.716 45.100 -0.571 0.000 0.767 401 G HN 0.482 nan 8.290 nan 0.000 0.552 402 K N -0.181 120.116 120.400 -0.173 0.000 2.148 402 K HA 0.025 4.344 4.320 -0.001 0.000 0.204 402 K C 2.562 179.094 176.600 -0.113 0.000 1.050 402 K CA 0.836 57.061 56.287 -0.102 0.000 0.942 402 K CB -0.110 32.343 32.500 -0.080 0.000 0.724 402 K HN 0.255 nan 8.250 nan 0.000 0.446 403 V N 0.692 120.504 119.914 -0.170 0.000 2.323 403 V HA -0.185 3.935 4.120 -0.001 0.000 0.244 403 V C 2.203 178.244 176.094 -0.088 0.000 1.041 403 V CA 1.328 63.513 62.300 -0.191 0.000 1.025 403 V CB -0.191 31.389 31.823 -0.406 0.000 0.656 403 V HN 0.046 nan 8.190 nan 0.000 0.451 404 V N 0.199 120.065 119.914 -0.080 0.000 2.427 404 V HA -0.075 4.045 4.120 -0.001 0.000 0.248 404 V C 1.636 177.772 176.094 0.069 0.000 1.051 404 V CA 1.103 63.433 62.300 0.050 0.000 1.048 404 V CB -0.944 30.906 31.823 0.045 0.000 0.666 404 V HN 0.514 nan 8.190 nan 0.000 0.456 405 A N 0.000 122.837 122.820 0.029 0.000 2.254 405 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 405 A CA 0.000 52.061 52.037 0.041 0.000 0.836 405 A CB 0.000 19.019 19.000 0.032 0.000 0.831 405 A HN 0.000 nan 8.150 nan 0.000 0.486