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 1npd_1_A DATA FIRST_RESID 2 DATA SEQUENCE DVTAKYELIG LXAYPIRHSL SPEXQNKALE KAGLPFTYXA FEVDNDSFPG DATA SEQUENCE AIEGLKALKX RGTGVSXPNK QLACEYVDEL TPAAKLVGAI NTIVNDDGYL DATA SEQUENCE RGYNTDGTGH IRAIKESGFD IKGKTXVLLG AGGASTAIGA QGAIEGLKEI DATA SEQUENCE KLFNRRDEFF DKALAFAQRV NENTDCVVTV TDLADQQAFA EALASADILT DATA SEQUENCE NGTKVGXKPL ENESLVNDIS LLHPGLLVTE CVYNPHXTKL LQQAQQAGCK DATA SEQUENCE TIDGYGXLLW QGAEQFTLWT GKDFPLEYVK QVXGFG 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.069 176.300 -0.384 0.000 2.045 2 D CA 0.000 53.913 54.000 -0.144 0.000 0.868 2 D CB 0.000 40.757 40.800 -0.072 0.000 0.688 3 V N 1.848 121.483 119.914 -0.465 0.000 2.572 3 V HA 0.421 4.542 4.120 0.002 0.000 0.291 3 V C 1.209 177.017 176.094 -0.477 0.000 1.039 3 V CA 0.420 62.261 62.300 -0.766 0.000 1.055 3 V CB 0.998 32.556 31.823 -0.441 0.000 0.969 3 V HN 0.653 nan 8.190 nan 0.000 0.482 4 T N 1.541 115.796 114.554 -0.498 0.000 2.858 4 T HA 0.664 5.016 4.350 0.002 0.000 0.285 4 T C 0.952 175.617 174.700 -0.059 0.000 1.052 4 T CA -0.148 61.850 62.100 -0.170 0.000 1.009 4 T CB 1.882 70.712 68.868 -0.062 0.000 1.241 4 T HN 0.670 nan 8.240 nan 0.000 0.542 5 A N -0.196 122.615 122.820 -0.016 0.000 2.259 5 A HA 0.072 4.393 4.320 0.002 0.000 0.212 5 A C 1.926 179.531 177.584 0.036 0.000 1.178 5 A CA 0.903 52.944 52.037 0.006 0.000 0.734 5 A CB -0.826 18.173 19.000 -0.002 0.000 0.774 5 A HN 0.804 nan 8.150 nan 0.000 0.481 6 K N -1.614 118.837 120.400 0.085 0.000 2.356 6 K HA 0.104 4.425 4.320 0.002 0.000 0.195 6 K C -0.581 176.061 176.600 0.071 0.000 1.037 6 K CA -0.136 56.194 56.287 0.071 0.000 1.014 6 K CB 0.106 32.644 32.500 0.064 0.000 0.815 6 K HN 0.463 nan 8.250 nan 0.000 0.507 7 Y N 2.552 122.781 120.300 -0.118 0.000 2.497 7 Y HA 0.024 4.576 4.550 0.002 0.000 0.334 7 Y C 0.569 176.385 175.900 -0.141 0.000 1.199 7 Y CA -0.293 57.713 58.100 -0.157 0.000 1.425 7 Y CB 0.383 38.797 38.460 -0.076 0.000 1.291 7 Y HN -0.041 nan 8.280 nan 0.000 0.562 8 E N 1.925 122.047 120.200 -0.130 0.000 2.227 8 E HA 0.395 4.746 4.350 0.002 0.000 0.268 8 E C -1.330 175.341 176.600 0.119 0.000 0.990 8 E CA -1.222 55.164 56.400 -0.023 0.000 0.856 8 E CB 1.921 31.586 29.700 -0.057 0.000 1.159 8 E HN 0.335 nan 8.360 nan 0.000 0.401 9 L N 2.518 123.797 121.223 0.094 0.000 2.334 9 L HA 0.462 4.803 4.340 0.002 0.000 0.277 9 L C -1.148 175.708 176.870 -0.023 0.000 1.075 9 L CA -0.023 54.859 54.840 0.070 0.000 0.804 9 L CB 0.739 42.837 42.059 0.065 0.000 1.174 9 L HN 0.450 nan 8.230 nan 0.000 0.438 10 I N 4.835 125.326 120.570 -0.133 0.000 2.468 10 I HA 0.495 4.666 4.170 0.002 0.000 0.285 10 I C 0.384 176.187 176.117 -0.522 0.000 1.039 10 I CA -0.498 60.535 61.300 -0.445 0.000 1.074 10 I CB 1.649 39.242 38.000 -0.678 0.000 1.228 10 I HN 0.762 nan 8.210 nan 0.000 0.436 11 G N 5.037 113.603 108.800 -0.390 0.000 2.613 11 G HA2 0.766 4.727 3.960 0.002 0.000 0.303 11 G HA3 0.766 4.727 3.960 0.002 0.000 0.303 11 G C -1.260 173.376 174.900 -0.441 0.000 1.312 11 G CA -0.288 44.658 45.100 -0.257 0.000 1.036 11 G HN 0.368 nan 8.290 nan 0.000 0.513 15 Y N 0.127 120.487 120.300 0.099 0.000 2.314 15 Y HA 0.539 5.091 4.550 0.003 0.000 0.317 15 Y C -2.819 173.128 175.900 0.079 0.000 1.234 15 Y CA -1.109 57.044 58.100 0.089 0.000 1.111 15 Y CB 1.253 39.762 38.460 0.082 0.000 1.283 15 Y HN 0.701 nan 8.280 nan 0.000 0.418 16 P HA 0.443 nan 4.420 nan 0.000 0.271 16 P C 0.064 177.291 177.300 -0.122 0.000 1.233 16 P CA -0.055 62.669 63.100 -0.627 0.000 0.789 16 P CB 1.053 32.501 31.700 -0.419 0.000 0.951 17 I N -0.647 119.916 120.570 -0.011 0.000 5.294 17 I HA 0.087 4.258 4.170 0.002 0.000 0.370 17 I C 1.436 177.581 176.117 0.046 0.000 1.158 17 I CA -0.118 61.224 61.300 0.069 0.000 1.569 17 I CB 0.386 38.459 38.000 0.122 0.000 1.944 17 I HN 0.087 nan 8.210 nan 0.000 0.654 18 R N 0.563 121.059 120.500 -0.007 0.000 2.371 18 R HA -0.085 4.257 4.340 0.002 0.000 0.226 18 R C 1.239 177.379 176.300 -0.267 0.000 1.132 18 R CA 1.171 57.191 56.100 -0.133 0.000 1.027 18 R CB -0.323 29.864 30.300 -0.188 0.000 0.848 18 R HN 0.459 nan 8.270 nan 0.000 0.479 19 H N -1.938 117.150 119.070 0.030 0.000 2.672 19 H HA 0.204 4.761 4.556 0.003 0.000 0.277 19 H C 0.221 175.582 175.328 0.055 0.000 1.074 19 H CA -0.085 55.983 56.048 0.034 0.000 1.173 19 H CB 0.491 30.266 29.762 0.022 0.000 1.558 19 H HN 0.027 nan 8.280 nan 0.000 0.539 20 S N 0.612 116.396 115.700 0.139 0.000 2.579 20 S HA 0.047 4.518 4.470 0.002 0.000 0.275 20 S C 1.124 175.792 174.600 0.113 0.000 1.345 20 S CA -0.422 57.861 58.200 0.138 0.000 1.031 20 S CB 0.596 63.880 63.200 0.139 0.000 0.892 20 S HN 0.157 nan 8.310 nan 0.000 0.529 21 L N 3.743 125.035 121.223 0.115 0.000 2.616 21 L HA 0.288 4.629 4.340 0.002 0.000 0.229 21 L C 2.344 179.228 176.870 0.024 0.000 1.110 21 L CA 0.852 55.738 54.840 0.077 0.000 0.884 21 L CB -0.735 41.396 42.059 0.121 0.000 1.115 21 L HN 0.655 nan 8.230 nan 0.000 0.481 22 S N 0.677 116.393 115.700 0.027 0.000 2.359 22 S HA -0.132 4.339 4.470 0.002 0.000 0.224 22 S C -0.472 173.939 174.600 -0.315 0.000 1.035 22 S CA 1.638 59.776 58.200 -0.104 0.000 1.018 22 S CB -0.846 62.347 63.200 -0.012 0.000 0.876 22 S HN 0.289 nan 8.310 nan 0.000 0.448 23 P HA -0.119 nan 4.420 nan 0.000 0.213 23 P C 0.806 178.068 177.300 -0.062 0.000 1.170 23 P CA 0.951 64.040 63.100 -0.018 0.000 0.902 23 P CB -0.020 31.774 31.700 0.156 0.000 0.789 27 N N 1.353 120.108 118.700 0.092 0.000 2.331 27 N HA -0.049 4.693 4.740 0.002 0.000 0.180 27 N C 1.414 177.006 175.510 0.138 0.000 1.019 27 N CA 0.835 53.979 53.050 0.156 0.000 0.881 27 N CB 0.263 38.830 38.487 0.133 0.000 0.972 27 N HN 0.104 nan 8.380 nan 0.000 0.435 28 K N 1.222 121.674 120.400 0.088 0.000 2.057 28 K HA 0.082 4.404 4.320 0.002 0.000 0.206 28 K C 1.927 178.627 176.600 0.166 0.000 1.050 28 K CA 0.706 57.065 56.287 0.120 0.000 0.935 28 K CB -0.427 32.090 32.500 0.029 0.000 0.715 28 K HN 0.097 nan 8.250 nan 0.000 0.439 29 A N 1.319 124.184 122.820 0.076 0.000 1.902 29 A HA -0.108 4.214 4.320 0.002 0.000 0.217 29 A C 2.358 180.006 177.584 0.106 0.000 1.181 29 A CA 1.186 53.165 52.037 -0.095 0.000 0.623 29 A CB -0.605 18.166 19.000 -0.381 0.000 0.818 29 A HN 0.169 nan 8.150 nan 0.000 0.443 30 L N -0.923 120.512 121.223 0.352 0.000 2.027 30 L HA -0.187 4.155 4.340 0.002 0.000 0.206 30 L C 2.670 179.683 176.870 0.239 0.000 1.074 30 L CA 1.855 56.951 54.840 0.428 0.000 0.745 30 L CB -0.504 41.794 42.059 0.398 0.000 0.898 30 L HN 0.548 nan 8.230 nan 0.000 0.433 31 E N 0.476 120.783 120.200 0.178 0.000 2.110 31 E HA -0.296 4.056 4.350 0.002 0.000 0.193 31 E C 2.116 178.731 176.600 0.026 0.000 0.988 31 E CA 1.168 57.639 56.400 0.119 0.000 0.804 31 E CB 0.142 29.906 29.700 0.107 0.000 0.745 31 E HN 0.130 nan 8.360 nan 0.000 0.458 32 K N 0.547 120.915 120.400 -0.053 0.000 2.152 32 K HA -0.103 4.219 4.320 0.002 0.000 0.206 32 K C 1.288 177.808 176.600 -0.133 0.000 1.048 32 K CA 1.516 57.656 56.287 -0.246 0.000 0.933 32 K CB -0.190 31.993 32.500 -0.529 0.000 0.721 32 K HN 0.140 nan 8.250 nan 0.000 0.447 33 A N -0.795 122.028 122.820 0.004 0.000 2.423 33 A HA 0.399 4.721 4.320 0.002 0.000 0.246 33 A C 1.033 178.657 177.584 0.067 0.000 1.278 33 A CA 0.306 52.376 52.037 0.056 0.000 0.903 33 A CB -0.454 18.651 19.000 0.176 0.000 0.997 33 A HN 0.418 nan 8.150 nan 0.000 0.510 34 G N -0.399 108.436 108.800 0.058 0.000 2.283 34 G HA2 -0.200 3.762 3.960 0.002 0.000 0.280 34 G HA3 -0.200 3.762 3.960 0.002 0.000 0.280 34 G C -0.157 174.768 174.900 0.041 0.000 1.029 34 G CA 0.346 45.479 45.100 0.056 0.000 0.840 34 G HN 0.334 nan 8.290 nan 0.000 0.505 35 L N 1.283 122.553 121.223 0.079 0.000 2.305 35 L HA 0.402 4.744 4.340 0.002 0.000 0.281 35 L C -1.035 175.706 176.870 -0.214 0.000 1.085 35 L CA -2.449 52.427 54.840 0.061 0.000 0.813 35 L CB 0.942 43.163 42.059 0.269 0.000 1.157 35 L HN 0.008 nan 8.230 nan 0.000 0.436 36 P HA 0.094 nan 4.420 nan 0.000 0.232 36 P C -1.053 175.398 177.300 -1.415 0.000 1.738 36 P CA 0.345 62.579 63.100 -1.445 0.000 0.948 36 P CB -0.498 30.649 31.700 -0.922 0.000 1.943 37 F N -0.844 118.738 119.950 -0.613 0.000 2.599 37 F HA 0.461 4.990 4.527 0.003 0.000 0.311 37 F C 0.423 176.304 175.800 0.136 0.000 1.076 37 F CA -0.570 57.344 58.000 -0.143 0.000 0.937 37 F CB 2.125 41.069 39.000 -0.093 0.000 1.282 37 F HN -0.315 nan 8.300 nan 0.000 0.460 38 T N 1.355 116.135 114.554 0.378 0.000 2.879 38 T HA 0.316 4.667 4.350 0.002 0.000 0.290 38 T C -1.337 173.482 174.700 0.197 0.000 0.993 38 T CA -0.566 61.717 62.100 0.305 0.000 0.975 38 T CB 1.050 70.072 68.868 0.257 0.000 0.981 38 T HN 0.505 nan 8.240 nan 0.000 0.439 42 F N 0.955 120.919 119.950 0.025 0.000 2.529 42 F HA 0.435 4.964 4.527 0.002 0.000 0.320 42 F C 0.531 176.379 175.800 0.080 0.000 1.118 42 F CA -0.368 57.650 58.000 0.029 0.000 0.915 42 F CB 2.295 41.290 39.000 -0.008 0.000 1.161 42 F HN 0.601 nan 8.300 nan 0.000 0.445 43 E N 3.146 123.506 120.200 0.267 0.000 2.029 43 E HA 0.361 4.712 4.350 0.002 0.000 0.276 43 E C -0.998 175.703 176.600 0.169 0.000 1.163 43 E CA -0.111 56.445 56.400 0.259 0.000 0.909 43 E CB 0.838 30.676 29.700 0.230 0.000 1.046 43 E HN 0.253 nan 8.360 nan 0.000 0.406 44 V N 3.701 123.738 119.914 0.204 0.000 2.686 44 V HA 0.187 4.308 4.120 0.002 0.000 0.306 44 V C -0.224 175.972 176.094 0.171 0.000 1.065 44 V CA -0.946 61.442 62.300 0.146 0.000 0.894 44 V CB 1.994 33.927 31.823 0.184 0.000 1.004 44 V HN 0.646 nan 8.190 nan 0.000 0.424 45 D N 2.419 122.878 120.400 0.098 0.000 2.650 45 D HA 0.327 4.968 4.640 0.002 0.000 0.255 45 D C 0.696 177.062 176.300 0.111 0.000 1.135 45 D CA -0.820 53.246 54.000 0.109 0.000 1.099 45 D CB 0.437 41.271 40.800 0.057 0.000 1.273 45 D HN 0.129 nan 8.370 nan 0.000 0.628 46 N N -0.094 118.652 118.700 0.076 0.000 2.137 46 N HA -0.143 4.599 4.740 0.002 0.000 0.190 46 N C 0.862 176.429 175.510 0.094 0.000 1.017 46 N CA 1.365 54.458 53.050 0.073 0.000 0.859 46 N CB -0.335 38.178 38.487 0.043 0.000 1.002 46 N HN 0.436 nan 8.380 nan 0.000 0.428 47 D N -0.402 120.032 120.400 0.058 0.000 2.144 47 D HA -0.040 4.601 4.640 0.002 0.000 0.200 47 D C 1.695 178.010 176.300 0.024 0.000 0.978 47 D CA 1.102 55.124 54.000 0.038 0.000 0.833 47 D CB -0.291 40.516 40.800 0.012 0.000 0.961 47 D HN 0.362 nan 8.370 nan 0.000 0.470 48 S N -0.394 115.319 115.700 0.021 0.000 2.524 48 S HA -0.002 4.470 4.470 0.002 0.000 0.216 48 S C 1.746 176.319 174.600 -0.045 0.000 0.987 48 S CA -0.436 57.752 58.200 -0.021 0.000 0.909 48 S CB -0.432 62.747 63.200 -0.035 0.000 0.781 48 S HN 0.097 nan 8.310 nan 0.000 0.521 49 F N 3.970 123.845 119.950 -0.124 0.000 2.091 49 F HA 0.010 4.539 4.527 0.003 0.000 0.299 49 F C -1.059 174.523 175.800 -0.364 0.000 1.103 49 F CA 1.112 58.994 58.000 -0.197 0.000 1.228 49 F CB -1.349 37.549 39.000 -0.169 0.000 0.984 49 F HN 0.177 nan 8.300 nan 0.000 0.477 50 P HA -0.113 nan 4.420 nan 0.000 0.215 50 P C 1.752 178.822 177.300 -0.384 0.000 1.157 50 P CA 2.282 65.056 63.100 -0.543 0.000 0.868 50 P CB -0.507 31.105 31.700 -0.147 0.000 0.788 51 G N -0.199 108.449 108.800 -0.253 0.000 2.408 51 G HA2 -0.215 3.746 3.960 0.002 0.000 0.217 51 G HA3 -0.215 3.746 3.960 0.002 0.000 0.217 51 G C 1.633 176.368 174.900 -0.275 0.000 1.150 51 G CA 0.856 45.832 45.100 -0.207 0.000 0.776 51 G HN 0.309 nan 8.290 nan 0.000 0.542 52 A N 1.028 123.632 122.820 -0.359 0.000 1.902 52 A HA 0.032 4.353 4.320 0.002 0.000 0.217 52 A C 2.301 179.617 177.584 -0.448 0.000 1.181 52 A CA 1.267 53.064 52.037 -0.400 0.000 0.623 52 A CB -0.263 18.493 19.000 -0.406 0.000 0.818 52 A HN 0.275 nan 8.150 nan 0.000 0.443 53 I N 0.227 120.437 120.570 -0.601 0.000 2.286 53 I HA -0.151 4.021 4.170 0.002 0.000 0.248 53 I C 2.243 178.206 176.117 -0.256 0.000 1.115 53 I CA 1.166 62.191 61.300 -0.457 0.000 1.392 53 I CB -1.345 36.340 38.000 -0.526 0.000 1.065 53 I HN 0.334 nan 8.210 nan 0.000 0.418 54 E N 0.814 120.875 120.200 -0.232 0.000 2.110 54 E HA -0.136 4.216 4.350 0.002 0.000 0.193 54 E C 2.300 178.810 176.600 -0.150 0.000 0.988 54 E CA 1.302 57.613 56.400 -0.148 0.000 0.804 54 E CB -0.484 29.142 29.700 -0.124 0.000 0.745 54 E HN 0.511 nan 8.360 nan 0.000 0.458 55 G N 1.582 110.266 108.800 -0.193 0.000 2.402 55 G HA2 -0.229 3.733 3.960 0.002 0.000 0.216 55 G HA3 -0.229 3.733 3.960 0.002 0.000 0.216 55 G C 1.714 176.510 174.900 -0.173 0.000 1.162 55 G CA 0.682 45.669 45.100 -0.189 0.000 0.777 55 G HN 0.287 nan 8.290 nan 0.000 0.539 56 L N 0.144 121.253 121.223 -0.191 0.000 2.013 56 L HA -0.145 4.197 4.340 0.002 0.000 0.212 56 L C 2.852 179.670 176.870 -0.087 0.000 1.073 56 L CA 2.129 56.885 54.840 -0.139 0.000 0.753 56 L CB -0.208 41.772 42.059 -0.131 0.000 0.890 56 L HN 0.179 nan 8.230 nan 0.000 0.432 57 K N -0.302 120.047 120.400 -0.085 0.000 2.031 57 K HA -0.032 4.290 4.320 0.002 0.000 0.205 57 K C 2.160 178.725 176.600 -0.057 0.000 1.049 57 K CA 1.170 57.421 56.287 -0.060 0.000 0.939 57 K CB -0.359 32.103 32.500 -0.064 0.000 0.717 57 K HN 0.454 nan 8.250 nan 0.000 0.438 58 A N 1.335 124.113 122.820 -0.070 0.000 1.933 58 A HA -0.090 4.232 4.320 0.002 0.000 0.218 58 A C 1.993 179.544 177.584 -0.055 0.000 1.175 58 A CA 1.252 53.253 52.037 -0.061 0.000 0.628 58 A CB -0.549 18.410 19.000 -0.069 0.000 0.814 58 A HN 0.169 nan 8.150 nan 0.000 0.444 59 L N -1.437 119.746 121.223 -0.066 0.000 2.558 59 L HA 0.071 4.412 4.340 0.002 0.000 0.225 59 L C 0.326 177.175 176.870 -0.035 0.000 1.128 59 L CA 0.048 54.855 54.840 -0.055 0.000 0.868 59 L CB -0.398 41.615 42.059 -0.076 0.000 1.006 59 L HN 0.336 nan 8.230 nan 0.000 0.454 63 G N -1.334 107.403 108.800 -0.104 0.000 2.333 63 G HA2 0.361 4.323 3.960 0.002 0.000 0.288 63 G HA3 0.361 4.323 3.960 0.002 0.000 0.288 63 G C -1.558 173.246 174.900 -0.161 0.000 1.286 63 G CA 0.152 45.249 45.100 -0.005 0.000 0.865 63 G HN 0.338 nan 8.290 nan 0.000 0.506 64 T N -1.745 112.849 114.554 0.067 0.000 2.893 64 T HA 0.653 5.005 4.350 0.002 0.000 0.337 64 T C 0.043 174.976 174.700 0.388 0.000 1.587 64 T CA 0.773 62.886 62.100 0.022 0.000 1.066 64 T CB 1.136 70.038 68.868 0.058 0.000 1.414 64 T HN 1.900 nan 8.240 nan 0.000 0.488 65 G N 1.051 110.058 108.800 0.345 0.000 2.451 65 G HA2 0.649 4.611 3.960 0.002 0.000 0.303 65 G HA3 0.649 4.611 3.960 0.002 0.000 0.303 65 G C -1.060 174.036 174.900 0.327 0.000 1.166 65 G CA -0.496 44.899 45.100 0.492 0.000 0.884 65 G HN 0.845 nan 8.290 nan 0.000 0.514 66 V N 0.100 120.191 119.914 0.294 0.000 2.638 66 V HA 0.713 4.835 4.120 0.002 0.000 0.306 66 V C 0.013 176.215 176.094 0.180 0.000 1.052 66 V CA -0.673 61.770 62.300 0.239 0.000 0.885 66 V CB 1.376 33.330 31.823 0.218 0.000 0.999 66 V HN 0.888 nan 8.190 nan 0.000 0.424 70 N N 0.565 119.216 118.700 -0.081 0.000 2.236 70 N HA 0.109 4.850 4.740 0.002 0.000 0.196 70 N C 1.435 176.776 175.510 -0.281 0.000 1.114 70 N CA -0.255 52.615 53.050 -0.300 0.000 0.859 70 N CB 0.551 38.782 38.487 -0.426 0.000 0.982 70 N HN 0.210 nan 8.380 nan 0.000 0.493 71 K N 1.137 121.476 120.400 -0.103 0.000 2.063 71 K HA -0.180 4.142 4.320 0.002 0.000 0.208 71 K C 1.712 178.281 176.600 -0.051 0.000 1.048 71 K CA 1.399 57.659 56.287 -0.045 0.000 0.928 71 K CB 0.010 32.515 32.500 0.008 0.000 0.713 71 K HN 0.343 nan 8.250 nan 0.000 0.442 72 Q N 0.284 120.048 119.800 -0.059 0.000 2.062 72 Q HA -0.101 4.240 4.340 0.002 0.000 0.196 72 Q C 2.191 178.163 176.000 -0.046 0.000 0.967 72 Q CA 0.764 56.544 55.803 -0.038 0.000 0.832 72 Q CB -0.134 28.586 28.738 -0.030 0.000 0.899 72 Q HN 0.142 nan 8.270 nan 0.000 0.442 73 L N 1.171 122.336 121.223 -0.097 0.000 2.079 73 L HA -0.166 4.176 4.340 0.002 0.000 0.210 73 L C 2.192 179.066 176.870 0.007 0.000 1.081 73 L CA 1.944 56.750 54.840 -0.057 0.000 0.752 73 L CB -0.761 41.219 42.059 -0.131 0.000 0.896 73 L HN 0.163 nan 8.230 nan 0.000 0.433 74 A N -1.401 121.300 122.820 -0.198 0.000 1.986 74 A HA -0.291 4.031 4.320 0.002 0.000 0.220 74 A C 2.385 180.110 177.584 0.235 0.000 1.171 74 A CA 1.940 54.016 52.037 0.065 0.000 0.640 74 A CB -1.561 17.457 19.000 0.031 0.000 0.811 74 A HN 0.654 nan 8.150 nan 0.000 0.451 75 C N -0.151 119.217 119.300 0.113 0.000 2.411 75 C HA -0.066 4.395 4.460 0.002 0.000 0.279 75 C C 2.281 177.315 174.990 0.073 0.000 1.288 75 C CA 1.077 60.147 59.018 0.087 0.000 1.764 75 C CB -1.017 26.748 27.740 0.041 0.000 1.974 75 C HN 0.597 nan 8.230 nan 0.000 0.498 76 E N -0.632 119.605 120.200 0.062 0.000 2.481 76 E HA -0.022 4.330 4.350 0.002 0.000 0.195 76 E C 0.646 177.087 176.600 -0.265 0.000 1.047 76 E CA 0.810 57.148 56.400 -0.104 0.000 0.867 76 E CB -0.211 29.384 29.700 -0.174 0.000 0.858 76 E HN 0.811 nan 8.360 nan 0.000 0.513 77 Y N -0.056 120.334 120.300 0.150 0.000 2.584 77 Y HA 0.110 4.662 4.550 0.002 0.000 0.254 77 Y C 0.740 176.704 175.900 0.108 0.000 1.177 77 Y CA -0.558 57.629 58.100 0.145 0.000 1.216 77 Y CB 0.710 39.313 38.460 0.238 0.000 1.172 77 Y HN -0.199 nan 8.280 nan 0.000 0.529 78 V N -4.085 115.931 119.914 0.170 0.000 2.994 78 V HA 0.411 4.532 4.120 0.002 0.000 0.318 78 V C 0.466 176.610 176.094 0.083 0.000 1.085 78 V CA -0.800 61.582 62.300 0.137 0.000 0.998 78 V CB 1.991 33.894 31.823 0.133 0.000 1.063 78 V HN 0.007 nan 8.190 nan 0.000 0.447 79 D N 0.312 120.769 120.400 0.095 0.000 2.271 79 D HA 0.142 4.783 4.640 0.002 0.000 0.206 79 D C 0.187 176.533 176.300 0.077 0.000 0.967 79 D CA 1.073 55.134 54.000 0.101 0.000 0.867 79 D CB 0.776 41.690 40.800 0.191 0.000 0.960 79 D HN 0.791 nan 8.370 nan 0.000 0.509 80 E N 0.117 120.348 120.200 0.052 0.000 2.343 80 E HA 0.484 4.836 4.350 0.002 0.000 0.278 80 E C -1.027 175.537 176.600 -0.061 0.000 0.910 80 E CA -0.406 55.995 56.400 0.001 0.000 0.757 80 E CB 2.797 32.497 29.700 -0.001 0.000 1.218 80 E HN -0.100 nan 8.360 nan 0.000 0.435 81 L N 1.279 122.455 121.223 -0.079 0.000 2.341 81 L HA 0.555 4.896 4.340 0.002 0.000 0.267 81 L C 0.201 176.982 176.870 -0.148 0.000 1.009 81 L CA -0.936 53.831 54.840 -0.122 0.000 0.819 81 L CB 2.169 44.196 42.059 -0.054 0.000 1.323 81 L HN 0.632 nan 8.230 nan 0.000 0.425 82 T N -2.277 112.160 114.554 -0.195 0.000 2.913 82 T HA 0.284 4.636 4.350 0.002 0.000 0.287 82 T C -2.034 172.634 174.700 -0.052 0.000 1.008 82 T CA -1.714 60.304 62.100 -0.137 0.000 1.067 82 T CB 1.453 70.241 68.868 -0.135 0.000 0.996 82 T HN 0.304 nan 8.240 nan 0.000 0.513 83 P HA -0.197 nan 4.420 nan 0.000 0.217 83 P C 1.708 179.018 177.300 0.015 0.000 1.158 83 P CA 1.979 65.078 63.100 -0.003 0.000 0.887 83 P CB -0.273 31.429 31.700 0.003 0.000 0.792 84 A N -0.215 122.621 122.820 0.026 0.000 1.858 84 A HA -0.162 4.160 4.320 0.002 0.000 0.216 84 A C 2.372 179.988 177.584 0.053 0.000 1.190 84 A CA 2.422 54.490 52.037 0.052 0.000 0.617 84 A CB -1.706 17.331 19.000 0.061 0.000 0.827 84 A HN 0.198 nan 8.150 nan 0.000 0.443 85 A N -0.132 122.705 122.820 0.029 0.000 1.917 85 A HA -0.244 4.077 4.320 0.002 0.000 0.219 85 A C 2.108 179.711 177.584 0.031 0.000 1.182 85 A CA 2.054 54.106 52.037 0.026 0.000 0.633 85 A CB -0.515 18.479 19.000 -0.009 0.000 0.819 85 A HN 0.591 nan 8.150 nan 0.000 0.448 86 K N -0.598 119.814 120.400 0.021 0.000 2.097 86 K HA -0.007 4.315 4.320 0.002 0.000 0.205 86 K C 1.892 178.524 176.600 0.052 0.000 1.050 86 K CA 1.244 57.546 56.287 0.026 0.000 0.938 86 K CB -0.340 32.166 32.500 0.011 0.000 0.718 86 K HN 0.486 nan 8.250 nan 0.000 0.442 87 L N 0.572 121.838 121.223 0.071 0.000 2.027 87 L HA -0.160 4.181 4.340 0.002 0.000 0.206 87 L C 2.369 179.367 176.870 0.213 0.000 1.074 87 L CA 0.860 55.772 54.840 0.120 0.000 0.745 87 L CB -0.426 41.704 42.059 0.118 0.000 0.898 87 L HN -0.034 nan 8.230 nan 0.000 0.433 88 V N -0.108 119.908 119.914 0.170 0.000 2.343 88 V HA -0.129 3.993 4.120 0.002 0.000 0.247 88 V C 1.733 177.867 176.094 0.067 0.000 1.051 88 V CA 1.639 64.006 62.300 0.113 0.000 1.036 88 V CB -1.027 30.826 31.823 0.051 0.000 0.654 88 V HN 0.758 nan 8.190 nan 0.000 0.451 89 G N -0.576 108.261 108.800 0.061 0.000 2.136 89 G HA2 0.060 4.021 3.960 0.002 0.000 0.242 89 G HA3 0.060 4.021 3.960 0.002 0.000 0.242 89 G C 0.014 174.928 174.900 0.023 0.000 0.989 89 G CA 0.213 45.337 45.100 0.040 0.000 0.682 89 G HN 1.488 nan 8.290 nan 0.000 0.522 90 A N -0.789 122.046 122.820 0.025 0.000 2.612 90 A HA 0.907 5.229 4.320 0.002 0.000 0.293 90 A C -0.500 177.108 177.584 0.041 0.000 1.075 90 A CA -0.235 51.815 52.037 0.023 0.000 0.680 90 A CB 1.280 20.286 19.000 0.011 0.000 1.279 90 A HN 1.752 nan 8.150 nan 0.000 0.411 91 I N -1.144 119.459 120.570 0.055 0.000 2.828 91 I HA 0.688 4.859 4.170 0.002 0.000 0.302 91 I C -0.082 176.100 176.117 0.108 0.000 1.101 91 I CA -0.986 60.367 61.300 0.089 0.000 1.031 91 I CB 2.562 40.629 38.000 0.111 0.000 1.231 91 I HN 0.613 nan 8.210 nan 0.000 0.427 92 N N 1.126 119.905 118.700 0.132 0.000 2.159 92 N HA 0.158 4.900 4.740 0.002 0.000 0.217 92 N C -0.530 175.104 175.510 0.206 0.000 1.223 92 N CA -0.156 52.986 53.050 0.153 0.000 0.896 92 N CB 1.053 39.614 38.487 0.123 0.000 1.064 92 N HN 0.716 nan 8.380 nan 0.000 0.518 93 T N 1.276 115.959 114.554 0.216 0.000 2.916 93 T HA 0.582 4.934 4.350 0.002 0.000 0.298 93 T C -0.780 174.122 174.700 0.337 0.000 1.031 93 T CA -0.439 61.814 62.100 0.256 0.000 0.993 93 T CB 1.960 70.865 68.868 0.063 0.000 1.045 93 T HN 0.026 nan 8.240 nan 0.000 0.454 94 I N 2.326 123.151 120.570 0.426 0.000 2.533 94 I HA 0.570 4.742 4.170 0.002 0.000 0.290 94 I C -0.924 175.488 176.117 0.491 0.000 1.056 94 I CA -1.127 60.413 61.300 0.400 0.000 1.057 94 I CB 2.289 40.483 38.000 0.323 0.000 1.240 94 I HN 0.273 nan 8.210 nan 0.000 0.423 95 V N 5.291 125.455 119.914 0.418 0.000 2.495 95 V HA 0.333 4.455 4.120 0.002 0.000 0.298 95 V C -0.257 176.010 176.094 0.288 0.000 1.031 95 V CA -0.714 61.823 62.300 0.395 0.000 0.871 95 V CB 1.939 33.949 31.823 0.313 0.000 0.988 95 V HN 0.776 nan 8.190 nan 0.000 0.432 96 N N 3.007 121.848 118.700 0.234 0.000 2.469 96 N HA 0.273 5.014 4.740 0.002 0.000 0.253 96 N C -1.329 174.283 175.510 0.171 0.000 0.970 96 N CA -0.594 52.560 53.050 0.173 0.000 0.940 96 N CB 0.921 39.476 38.487 0.113 0.000 1.128 96 N HN 0.634 nan 8.380 nan 0.000 0.503 97 D N 3.630 124.144 120.400 0.191 0.000 2.485 97 D HA 0.125 4.766 4.640 0.002 0.000 0.229 97 D C -0.547 175.877 176.300 0.208 0.000 1.101 97 D CA -0.099 54.010 54.000 0.181 0.000 0.906 97 D CB 0.841 41.745 40.800 0.174 0.000 1.019 97 D HN 0.589 nan 8.370 nan 0.000 0.516 98 D N 1.831 122.324 120.400 0.155 0.000 2.737 98 D HA -0.205 4.436 4.640 0.002 0.000 0.233 98 D C 1.292 177.684 176.300 0.154 0.000 1.155 98 D CA 1.606 55.692 54.000 0.145 0.000 0.667 98 D CB -0.835 40.054 40.800 0.148 0.000 1.060 98 D HN 0.865 nan 8.370 nan 0.000 0.427 99 G N -1.692 107.163 108.800 0.092 0.000 2.238 99 G HA2 -0.310 3.651 3.960 0.002 0.000 0.217 99 G HA3 -0.310 3.651 3.960 0.002 0.000 0.217 99 G C -0.020 174.772 174.900 -0.180 0.000 0.996 99 G CA -0.066 45.005 45.100 -0.049 0.000 0.632 99 G HN 0.362 nan 8.290 nan 0.000 0.503 100 Y N 0.954 121.286 120.300 0.053 0.000 2.330 100 Y HA 0.695 5.246 4.550 0.002 0.000 0.336 100 Y C 0.797 176.744 175.900 0.079 0.000 1.036 100 Y CA -0.777 57.358 58.100 0.058 0.000 1.125 100 Y CB 1.275 39.766 38.460 0.052 0.000 1.194 100 Y HN 0.103 nan 8.280 nan 0.000 0.469 101 L N 5.169 126.499 121.223 0.179 0.000 2.296 101 L HA 0.615 4.956 4.340 0.002 0.000 0.286 101 L C -0.284 176.691 176.870 0.175 0.000 1.023 101 L CA -0.802 54.143 54.840 0.174 0.000 0.812 101 L CB 1.213 43.356 42.059 0.140 0.000 1.223 101 L HN 0.545 nan 8.230 nan 0.000 0.421 102 R N 1.968 122.589 120.500 0.202 0.000 2.445 102 R HA 0.563 4.905 4.340 0.002 0.000 0.308 102 R C -0.027 176.342 176.300 0.116 0.000 0.961 102 R CA -0.665 55.507 56.100 0.121 0.000 0.862 102 R CB 2.026 32.428 30.300 0.170 0.000 1.144 102 R HN 0.769 nan 8.270 nan 0.000 0.447 103 G N 2.246 111.003 108.800 -0.071 0.000 2.348 103 G HA2 0.517 4.478 3.960 0.002 0.000 0.312 103 G HA3 0.517 4.478 3.960 0.002 0.000 0.312 103 G C -1.201 173.544 174.900 -0.257 0.000 1.126 103 G CA -0.207 44.887 45.100 -0.009 0.000 0.865 103 G HN 0.438 nan 8.290 nan 0.000 0.474 104 Y N 0.259 120.588 120.300 0.050 0.000 2.581 104 Y HA 0.464 5.015 4.550 0.002 0.000 0.345 104 Y C -0.029 175.884 175.900 0.022 0.000 1.036 104 Y CA -1.203 56.907 58.100 0.018 0.000 1.042 104 Y CB 2.753 41.196 38.460 -0.028 0.000 1.289 104 Y HN 0.454 nan 8.280 nan 0.000 0.471 105 N N 0.740 119.549 118.700 0.182 0.000 2.682 105 N HA 0.098 4.839 4.740 0.002 0.000 0.252 105 N C 0.172 175.738 175.510 0.093 0.000 1.081 105 N CA -0.056 53.062 53.050 0.113 0.000 0.844 105 N CB 1.267 39.802 38.487 0.079 0.000 1.167 105 N HN 0.868 nan 8.380 nan 0.000 0.523 106 T N -1.172 113.420 114.554 0.063 0.000 3.118 106 T HA 0.000 4.352 4.350 0.002 0.000 0.260 106 T C 1.010 175.738 174.700 0.047 0.000 1.139 106 T CA 0.615 62.732 62.100 0.028 0.000 1.085 106 T CB 0.266 69.105 68.868 -0.048 0.000 0.934 106 T HN 0.203 nan 8.240 nan 0.000 0.518 107 D N 1.992 122.426 120.400 0.056 0.000 2.097 107 D HA -0.048 4.594 4.640 0.002 0.000 0.195 107 D C 2.334 178.681 176.300 0.079 0.000 0.989 107 D CA 1.630 55.667 54.000 0.063 0.000 0.827 107 D CB -0.688 40.139 40.800 0.045 0.000 0.966 107 D HN 0.572 nan 8.370 nan 0.000 0.456 108 G N 0.587 109.426 108.800 0.066 0.000 2.484 108 G HA2 -0.276 3.686 3.960 0.002 0.000 0.215 108 G HA3 -0.276 3.686 3.960 0.002 0.000 0.215 108 G C 1.721 176.675 174.900 0.090 0.000 1.219 108 G CA 2.332 47.478 45.100 0.077 0.000 0.791 108 G HN 0.393 nan 8.290 nan 0.000 0.550 109 T N -0.599 113.996 114.554 0.069 0.000 2.737 109 T HA -0.012 4.340 4.350 0.002 0.000 0.269 109 T C 2.414 177.137 174.700 0.039 0.000 1.040 109 T CA 1.962 64.088 62.100 0.044 0.000 1.142 109 T CB -0.838 68.052 68.868 0.037 0.000 0.861 109 T HN 0.307 nan 8.240 nan 0.000 0.456 110 G N 0.542 109.389 108.800 0.077 0.000 2.421 110 G HA2 -0.271 3.691 3.960 0.002 0.000 0.216 110 G HA3 -0.271 3.691 3.960 0.002 0.000 0.216 110 G C 1.601 176.570 174.900 0.115 0.000 1.171 110 G CA 0.900 46.074 45.100 0.122 0.000 0.775 110 G HN 0.691 nan 8.290 nan 0.000 0.543 111 H N 0.508 119.598 119.070 0.033 0.000 2.357 111 H HA -0.012 4.545 4.556 0.002 0.000 0.301 111 H C 2.558 177.872 175.328 -0.023 0.000 1.082 111 H CA 1.092 57.151 56.048 0.019 0.000 1.342 111 H CB 0.069 29.842 29.762 0.018 0.000 1.389 111 H HN 0.179 nan 8.280 nan 0.000 0.511 112 I N 1.012 121.617 120.570 0.057 0.000 2.226 112 I HA -0.213 3.959 4.170 0.002 0.000 0.245 112 I C 2.754 178.783 176.117 -0.146 0.000 1.100 112 I CA 0.892 62.184 61.300 -0.013 0.000 1.374 112 I CB -0.967 37.050 38.000 0.028 0.000 1.057 112 I HN 0.176 nan 8.210 nan 0.000 0.413 113 R N 2.027 122.394 120.500 -0.222 0.000 2.073 113 R HA -0.099 4.243 4.340 0.002 0.000 0.234 113 R C 2.294 178.215 176.300 -0.632 0.000 1.134 113 R CA 2.000 57.815 56.100 -0.475 0.000 0.952 113 R CB -0.853 29.068 30.300 -0.632 0.000 0.850 113 R HN 0.303 nan 8.270 nan 0.000 0.433 114 A N 1.096 123.612 122.820 -0.506 0.000 1.908 114 A HA -0.136 4.186 4.320 0.002 0.000 0.218 114 A C 2.130 179.580 177.584 -0.224 0.000 1.181 114 A CA 1.722 53.581 52.037 -0.297 0.000 0.627 114 A CB -0.611 18.352 19.000 -0.062 0.000 0.818 114 A HN 0.331 nan 8.150 nan 0.000 0.445 115 I N -0.068 120.354 120.570 -0.248 0.000 2.099 115 I HA -0.269 3.903 4.170 0.002 0.000 0.239 115 I C 2.268 178.356 176.117 -0.049 0.000 1.066 115 I CA 1.986 63.189 61.300 -0.162 0.000 1.324 115 I CB -1.450 36.480 38.000 -0.116 0.000 1.037 115 I HN 0.369 nan 8.210 nan 0.000 0.401 116 K N 0.570 120.927 120.400 -0.073 0.000 2.103 116 K HA -0.183 4.139 4.320 0.002 0.000 0.207 116 K C 1.902 178.459 176.600 -0.073 0.000 1.048 116 K CA 1.071 57.329 56.287 -0.049 0.000 0.930 116 K CB -0.138 32.301 32.500 -0.102 0.000 0.716 116 K HN 0.299 nan 8.250 nan 0.000 0.444 117 E N 0.546 120.655 120.200 -0.153 0.000 2.268 117 E HA -0.108 4.244 4.350 0.002 0.000 0.195 117 E C 1.798 178.403 176.600 0.008 0.000 0.995 117 E CA 1.204 57.549 56.400 -0.093 0.000 0.836 117 E CB 0.009 29.636 29.700 -0.122 0.000 0.763 117 E HN 0.343 nan 8.360 nan 0.000 0.491 118 S N -1.012 114.697 115.700 0.015 0.000 2.593 118 S HA 0.221 4.692 4.470 0.002 0.000 0.217 118 S C 1.298 175.943 174.600 0.074 0.000 0.966 118 S CA 0.475 58.703 58.200 0.047 0.000 0.914 118 S CB 0.328 63.544 63.200 0.027 0.000 0.776 118 S HN 0.213 nan 8.310 nan 0.000 0.523 119 G N 0.535 109.377 108.800 0.070 0.000 2.203 119 G HA2 -0.204 3.757 3.960 0.002 0.000 0.231 119 G HA3 -0.204 3.757 3.960 0.002 0.000 0.231 119 G C -0.462 174.506 174.900 0.113 0.000 1.058 119 G CA -0.144 44.995 45.100 0.066 0.000 0.781 119 G HN 0.551 nan 8.290 nan 0.000 0.496 120 F N 0.597 120.522 119.950 -0.042 0.000 2.520 120 F HA 0.631 5.159 4.527 0.002 0.000 0.322 120 F C -0.565 175.210 175.800 -0.041 0.000 1.103 120 F CA -1.314 56.663 58.000 -0.038 0.000 0.926 120 F CB 2.224 41.198 39.000 -0.042 0.000 1.154 120 F HN 0.016 nan 8.300 nan 0.000 0.453 121 D N 5.727 125.896 120.400 -0.384 0.000 2.472 121 D HA 0.196 4.837 4.640 0.002 0.000 0.234 121 D C 1.162 177.375 176.300 -0.144 0.000 1.088 121 D CA -0.355 53.534 54.000 -0.185 0.000 0.882 121 D CB 0.485 41.168 40.800 -0.194 0.000 1.037 121 D HN 0.555 nan 8.370 nan 0.000 0.520 122 I N 0.484 121.118 120.570 0.106 0.000 2.657 122 I HA -0.052 4.119 4.170 0.002 0.000 0.261 122 I C 1.054 177.213 176.117 0.069 0.000 1.212 122 I CA 0.338 61.747 61.300 0.181 0.000 1.453 122 I CB -0.257 37.849 38.000 0.176 0.000 1.092 122 I HN 0.116 nan 8.210 nan 0.000 0.452 123 K N 2.493 122.898 120.400 0.007 0.000 2.484 123 K HA 0.140 4.461 4.320 0.002 0.000 0.280 123 K C 1.245 177.837 176.600 -0.013 0.000 1.013 123 K CA 0.986 57.270 56.287 -0.004 0.000 1.029 123 K CB 0.194 32.681 32.500 -0.022 0.000 0.902 123 K HN 0.506 nan 8.250 nan 0.000 0.481 124 G N 3.050 111.851 108.800 0.002 0.000 2.180 124 G HA2 -0.308 3.654 3.960 0.002 0.000 0.263 124 G HA3 -0.308 3.654 3.960 0.002 0.000 0.263 124 G C -0.241 174.666 174.900 0.012 0.000 0.989 124 G CA 0.673 45.773 45.100 0.000 0.000 0.692 124 G HN 0.599 nan 8.290 nan 0.000 0.526 125 K N -0.161 120.260 120.400 0.036 0.000 2.139 125 K HA 0.624 4.946 4.320 0.002 0.000 0.243 125 K C 0.284 176.932 176.600 0.080 0.000 0.983 125 K CA -0.487 55.840 56.287 0.068 0.000 0.890 125 K CB 1.252 33.827 32.500 0.126 0.000 1.090 125 K HN 0.086 nan 8.250 nan 0.000 0.445 129 L N 6.143 127.460 121.223 0.156 0.000 2.257 129 L HA 0.635 4.976 4.340 0.002 0.000 0.290 129 L C -0.419 176.543 176.870 0.154 0.000 1.044 129 L CA 0.211 55.123 54.840 0.120 0.000 0.810 129 L CB 1.010 43.137 42.059 0.112 0.000 1.193 129 L HN 0.564 nan 8.230 nan 0.000 0.425 130 L N 6.419 127.698 121.223 0.093 0.000 2.265 130 L HA 0.764 5.106 4.340 0.002 0.000 0.288 130 L C 0.773 177.648 176.870 0.008 0.000 1.058 130 L CA -0.155 54.734 54.840 0.082 0.000 0.809 130 L CB 0.504 42.586 42.059 0.038 0.000 1.179 130 L HN 0.883 nan 8.230 nan 0.000 0.429 131 G N 2.673 111.477 108.800 0.007 0.000 2.612 131 G HA2 0.155 4.116 3.960 0.002 0.000 0.686 131 G HA3 0.155 4.116 3.960 0.002 0.000 0.686 131 G C -0.359 174.500 174.900 -0.069 0.000 1.274 131 G CA -0.219 44.834 45.100 -0.079 0.000 0.849 131 G HN 0.932 nan 8.290 nan 0.000 0.595 132 A N -0.339 122.414 122.820 -0.113 0.000 2.596 132 A HA 0.786 5.107 4.320 0.002 0.000 0.276 132 A C 1.265 178.859 177.584 0.016 0.000 0.962 132 A CA 1.100 53.109 52.037 -0.047 0.000 1.010 132 A CB -0.116 18.925 19.000 0.069 0.000 1.220 132 A HN 2.320 nan 8.150 nan 0.000 0.549 133 G N -0.451 108.264 108.800 -0.142 0.000 2.514 133 G HA2 0.390 4.352 3.960 0.002 0.000 0.245 133 G HA3 0.390 4.352 3.960 0.002 0.000 0.245 133 G C 1.200 176.096 174.900 -0.008 0.000 1.488 133 G CA 0.331 45.422 45.100 -0.015 0.000 1.063 133 G HN 0.621 nan 8.290 nan 0.000 0.557 134 G N -0.249 108.562 108.800 0.019 0.000 2.418 134 G HA2 0.080 4.041 3.960 0.002 0.000 0.217 134 G HA3 0.080 4.041 3.960 0.002 0.000 0.217 134 G C 1.954 176.816 174.900 -0.062 0.000 1.158 134 G CA 1.892 46.985 45.100 -0.012 0.000 0.771 134 G HN 0.857 nan 8.290 nan 0.000 0.545 135 A N 0.883 123.660 122.820 -0.072 0.000 1.832 135 A HA 0.024 4.346 4.320 0.002 0.000 0.214 135 A C 2.710 180.206 177.584 -0.146 0.000 1.200 135 A CA 2.281 54.263 52.037 -0.091 0.000 0.610 135 A CB -0.892 18.057 19.000 -0.085 0.000 0.842 135 A HN 0.297 nan 8.150 nan 0.000 0.444 136 S N -0.408 115.193 115.700 -0.164 0.000 2.365 136 S HA -0.165 4.306 4.470 0.002 0.000 0.225 136 S C 2.054 176.505 174.600 -0.249 0.000 1.039 136 S CA 1.949 60.044 58.200 -0.176 0.000 1.033 136 S CB -0.653 62.459 63.200 -0.147 0.000 0.887 136 S HN 0.696 nan 8.310 nan 0.000 0.447 137 T N 2.018 116.349 114.554 -0.373 0.000 2.788 137 T HA -0.014 4.338 4.350 0.002 0.000 0.268 137 T C 2.104 176.588 174.700 -0.360 0.000 1.044 137 T CA 1.186 62.853 62.100 -0.721 0.000 1.139 137 T CB -0.438 68.042 68.868 -0.647 0.000 0.867 137 T HN 0.467 nan 8.240 nan 0.000 0.454 138 A N 1.073 123.791 122.820 -0.170 0.000 1.855 138 A HA -0.010 4.312 4.320 0.002 0.000 0.215 138 A C 2.162 179.743 177.584 -0.006 0.000 1.191 138 A CA 1.205 53.212 52.037 -0.050 0.000 0.613 138 A CB -0.739 18.247 19.000 -0.024 0.000 0.829 138 A HN 0.387 nan 8.150 nan 0.000 0.442 139 I N 0.473 121.008 120.570 -0.058 0.000 2.163 139 I HA -0.195 3.977 4.170 0.002 0.000 0.243 139 I C 2.667 178.820 176.117 0.059 0.000 1.085 139 I CA 1.552 62.828 61.300 -0.041 0.000 1.347 139 I CB -0.931 36.923 38.000 -0.243 0.000 1.044 139 I HN 0.320 nan 8.210 nan 0.000 0.408 140 G N -0.176 108.685 108.800 0.101 0.000 2.459 140 G HA2 -0.250 3.712 3.960 0.002 0.000 0.217 140 G HA3 -0.250 3.712 3.960 0.002 0.000 0.217 140 G C 1.833 176.933 174.900 0.334 0.000 1.183 140 G CA 1.052 46.321 45.100 0.281 0.000 0.776 140 G HN 0.533 nan 8.290 nan 0.000 0.552 141 A N 0.222 123.310 122.820 0.447 0.000 1.865 141 A HA -0.179 4.142 4.320 0.002 0.000 0.217 141 A C 2.356 180.031 177.584 0.151 0.000 1.191 141 A CA 2.533 54.753 52.037 0.304 0.000 0.623 141 A CB -0.679 18.513 19.000 0.320 0.000 0.826 141 A HN 0.428 nan 8.150 nan 0.000 0.444 142 Q N -0.226 119.649 119.800 0.126 0.000 2.061 142 Q HA -0.058 4.283 4.340 0.002 0.000 0.204 142 Q C 2.001 178.051 176.000 0.083 0.000 0.984 142 Q CA 2.414 58.271 55.803 0.090 0.000 0.846 142 Q CB -1.167 27.621 28.738 0.083 0.000 0.902 142 Q HN 0.508 nan 8.270 nan 0.000 0.421 143 G N -0.115 108.744 108.800 0.098 0.000 2.469 143 G HA2 -0.249 3.712 3.960 0.002 0.000 0.220 143 G HA3 -0.249 3.712 3.960 0.002 0.000 0.220 143 G C 1.466 176.408 174.900 0.071 0.000 1.136 143 G CA 1.230 46.386 45.100 0.092 0.000 0.759 143 G HN 0.553 nan 8.290 nan 0.000 0.562 144 A N 0.808 123.669 122.820 0.067 0.000 1.873 144 A HA 0.069 4.390 4.320 0.002 0.000 0.215 144 A C 2.401 179.999 177.584 0.024 0.000 1.186 144 A CA 1.273 53.330 52.037 0.033 0.000 0.616 144 A CB -0.394 18.608 19.000 0.003 0.000 0.823 144 A HN 0.356 nan 8.150 nan 0.000 0.442 145 I N -0.080 120.509 120.570 0.031 0.000 2.264 145 I HA -0.241 3.930 4.170 0.002 0.000 0.248 145 I C 1.667 177.797 176.117 0.022 0.000 1.111 145 I CA 1.387 62.701 61.300 0.024 0.000 1.382 145 I CB -0.334 37.685 38.000 0.032 0.000 1.060 145 I HN 0.411 nan 8.210 nan 0.000 0.418 146 E N 0.544 120.762 120.200 0.029 0.000 2.416 146 E HA 0.083 4.434 4.350 0.002 0.000 0.189 146 E C 1.187 177.799 176.600 0.020 0.000 1.091 146 E CA 0.499 56.913 56.400 0.023 0.000 0.889 146 E CB 0.129 29.846 29.700 0.028 0.000 1.015 146 E HN 0.632 nan 8.360 nan 0.000 0.479 147 G N 1.173 109.984 108.800 0.018 0.000 2.179 147 G HA2 -0.260 3.701 3.960 0.002 0.000 0.220 147 G HA3 -0.260 3.701 3.960 0.002 0.000 0.220 147 G C 0.281 175.193 174.900 0.021 0.000 0.990 147 G CA -0.452 44.656 45.100 0.013 0.000 0.646 147 G HN 0.251 nan 8.290 nan 0.000 0.517 148 L N 0.806 122.049 121.223 0.034 0.000 2.578 148 L HA 0.102 4.443 4.340 0.002 0.000 0.279 148 L C 2.026 178.914 176.870 0.029 0.000 1.227 148 L CA 0.807 55.674 54.840 0.045 0.000 0.900 148 L CB 0.746 42.840 42.059 0.059 0.000 1.144 148 L HN 0.332 nan 8.230 nan 0.000 0.496 149 K N 3.061 123.480 120.400 0.031 0.000 1.985 149 K HA -0.100 4.221 4.320 0.002 0.000 0.210 149 K C 0.112 176.723 176.600 0.019 0.000 1.047 149 K CA 1.488 57.788 56.287 0.021 0.000 0.932 149 K CB 0.287 32.801 32.500 0.024 0.000 0.716 149 K HN 0.786 nan 8.250 nan 0.000 0.439 150 E N -0.425 119.793 120.200 0.030 0.000 2.390 150 E HA 0.292 4.644 4.350 0.002 0.000 0.280 150 E C -1.200 175.428 176.600 0.046 0.000 0.992 150 E CA -0.882 55.535 56.400 0.027 0.000 0.790 150 E CB 1.297 31.014 29.700 0.027 0.000 1.248 150 E HN -0.097 nan 8.360 nan 0.000 0.447 151 I N 1.907 122.503 120.570 0.043 0.000 2.410 151 I HA 0.285 4.456 4.170 0.002 0.000 0.286 151 I C -0.647 175.524 176.117 0.090 0.000 1.009 151 I CA -0.816 60.528 61.300 0.073 0.000 1.111 151 I CB 1.339 39.383 38.000 0.074 0.000 1.262 151 I HN 0.569 nan 8.210 nan 0.000 0.443 152 K N 6.685 127.171 120.400 0.144 0.000 2.300 152 K HA 0.449 4.771 4.320 0.002 0.000 0.264 152 K C -0.425 176.369 176.600 0.324 0.000 1.083 152 K CA -0.414 56.002 56.287 0.216 0.000 0.958 152 K CB 1.575 34.254 32.500 0.299 0.000 1.318 152 K HN 0.468 nan 8.250 nan 0.000 0.448 153 L N 3.636 124.976 121.223 0.195 0.000 2.305 153 L HA 0.413 4.754 4.340 0.002 0.000 0.281 153 L C -1.198 175.773 176.870 0.167 0.000 1.085 153 L CA -0.490 54.475 54.840 0.208 0.000 0.813 153 L CB 0.330 42.456 42.059 0.112 0.000 1.157 153 L HN 0.394 nan 8.230 nan 0.000 0.436 154 F N 4.650 124.646 119.950 0.076 0.000 2.477 154 F HA 0.490 5.019 4.527 0.003 0.000 0.335 154 F C 0.097 175.919 175.800 0.038 0.000 1.130 154 F CA -0.644 57.404 58.000 0.079 0.000 0.948 154 F CB 1.464 40.535 39.000 0.119 0.000 1.154 154 F HN 0.442 nan 8.300 nan 0.000 0.439 155 N N 2.975 121.780 118.700 0.175 0.000 2.264 155 N HA 0.350 5.092 4.740 0.002 0.000 0.288 155 N C -0.662 175.009 175.510 0.268 0.000 1.094 155 N CA -0.688 52.463 53.050 0.168 0.000 0.817 155 N CB 2.588 41.147 38.487 0.119 0.000 1.604 155 N HN 0.760 nan 8.380 nan 0.000 0.473 156 R N 1.456 122.059 120.500 0.171 0.000 2.896 156 R HA 0.296 4.638 4.340 0.002 0.000 0.283 156 R C -0.106 176.290 176.300 0.159 0.000 1.201 156 R CA -0.266 55.909 56.100 0.125 0.000 1.178 156 R CB 0.395 30.725 30.300 0.049 0.000 1.152 156 R HN 0.305 nan 8.270 nan 0.000 0.590 157 R N 1.818 122.318 120.500 -0.000 0.000 3.701 157 R HA 0.106 4.447 4.340 0.002 0.000 0.210 157 R C -1.013 175.287 176.300 -0.001 0.000 1.598 157 R CA -0.084 55.946 56.100 -0.116 0.000 1.427 157 R CB -0.822 29.358 30.300 -0.200 0.000 1.339 157 R HN 0.746 nan 8.270 nan 0.000 0.720 158 D N -1.570 118.904 120.400 0.122 0.000 2.758 158 D HA 0.025 4.667 4.640 0.002 0.000 0.262 158 D C 1.023 177.431 176.300 0.179 0.000 1.113 158 D CA -0.655 53.432 54.000 0.146 0.000 1.114 158 D CB 0.192 41.116 40.800 0.207 0.000 1.363 158 D HN 0.014 nan 8.370 nan 0.000 0.617 159 E N -0.009 120.271 120.200 0.134 0.000 2.265 159 E HA -0.161 4.191 4.350 0.002 0.000 0.196 159 E C 1.403 177.998 176.600 -0.009 0.000 0.996 159 E CA 0.930 57.339 56.400 0.014 0.000 0.832 159 E CB -0.575 29.053 29.700 -0.121 0.000 0.756 159 E HN 0.472 nan 8.360 nan 0.000 0.491 160 F N 0.188 120.184 119.950 0.077 0.000 2.407 160 F HA 0.051 4.580 4.527 0.003 0.000 0.299 160 F C 2.011 177.861 175.800 0.084 0.000 1.097 160 F CA 0.535 58.569 58.000 0.056 0.000 1.422 160 F CB -0.414 38.604 39.000 0.030 0.000 1.067 160 F HN -0.041 nan 8.300 nan 0.000 0.539 161 F N 1.510 121.554 119.950 0.158 0.000 2.069 161 F HA -0.277 4.251 4.527 0.001 0.000 0.298 161 F C 2.098 177.938 175.800 0.066 0.000 1.113 161 F CA 2.024 60.079 58.000 0.092 0.000 1.214 161 F CB -0.577 38.455 39.000 0.054 0.000 0.978 161 F HN -0.122 nan 8.300 nan 0.000 0.474 162 D N -0.139 120.404 120.400 0.237 0.000 2.149 162 D HA -0.174 4.468 4.640 0.002 0.000 0.198 162 D C 2.209 178.532 176.300 0.037 0.000 0.990 162 D CA 1.138 55.209 54.000 0.118 0.000 0.839 162 D CB -0.080 40.778 40.800 0.097 0.000 0.948 162 D HN 0.109 nan 8.370 nan 0.000 0.460 163 K N 0.387 120.808 120.400 0.035 0.000 2.032 163 K HA -0.083 4.239 4.320 0.002 0.000 0.209 163 K C 2.095 178.730 176.600 0.060 0.000 1.048 163 K CA 1.080 57.385 56.287 0.030 0.000 0.927 163 K CB -0.577 31.933 32.500 0.017 0.000 0.712 163 K HN 0.133 nan 8.250 nan 0.000 0.441 164 A N 1.697 124.528 122.820 0.019 0.000 1.883 164 A HA -0.155 4.166 4.320 0.002 0.000 0.217 164 A C 2.390 179.967 177.584 -0.012 0.000 1.186 164 A CA 1.372 53.410 52.037 0.002 0.000 0.624 164 A CB -0.721 18.174 19.000 -0.176 0.000 0.822 164 A HN 0.189 nan 8.150 nan 0.000 0.444 165 L N -0.851 120.300 121.223 -0.119 0.000 1.989 165 L HA -0.244 4.098 4.340 0.002 0.000 0.211 165 L C 3.139 180.001 176.870 -0.013 0.000 1.071 165 L CA 1.337 56.123 54.840 -0.090 0.000 0.749 165 L CB -0.671 41.348 42.059 -0.066 0.000 0.890 165 L HN 0.447 nan 8.230 nan 0.000 0.431 166 A N -0.368 122.468 122.820 0.026 0.000 1.933 166 A HA -0.269 4.053 4.320 0.002 0.000 0.218 166 A C 2.167 179.803 177.584 0.086 0.000 1.175 166 A CA 1.621 53.685 52.037 0.044 0.000 0.628 166 A CB -0.814 18.216 19.000 0.050 0.000 0.814 166 A HN 0.436 nan 8.150 nan 0.000 0.444 167 F N 1.109 121.037 119.950 -0.035 0.000 2.146 167 F HA -0.002 4.526 4.527 0.002 0.000 0.298 167 F C 2.442 178.224 175.800 -0.030 0.000 1.096 167 F CA 0.920 58.905 58.000 -0.025 0.000 1.275 167 F CB -0.626 38.363 39.000 -0.019 0.000 1.008 167 F HN 0.242 nan 8.300 nan 0.000 0.480 168 A N 0.159 122.884 122.820 -0.159 0.000 1.883 168 A HA -0.284 4.038 4.320 0.002 0.000 0.217 168 A C 2.307 179.748 177.584 -0.238 0.000 1.186 168 A CA 1.915 53.787 52.037 -0.276 0.000 0.624 168 A CB -1.157 17.765 19.000 -0.129 0.000 0.822 168 A HN 0.616 nan 8.150 nan 0.000 0.444 169 Q N -0.647 119.072 119.800 -0.136 0.000 2.050 169 Q HA -0.205 4.136 4.340 0.002 0.000 0.202 169 Q C 2.383 178.314 176.000 -0.114 0.000 0.980 169 Q CA 1.563 57.307 55.803 -0.099 0.000 0.840 169 Q CB -0.150 28.556 28.738 -0.052 0.000 0.898 169 Q HN 0.650 nan 8.270 nan 0.000 0.424 170 R N -0.466 119.965 120.500 -0.115 0.000 2.096 170 R HA -0.164 4.177 4.340 0.002 0.000 0.240 170 R C 2.324 178.536 176.300 -0.146 0.000 1.139 170 R CA 1.758 57.801 56.100 -0.096 0.000 0.952 170 R CB -0.431 29.846 30.300 -0.038 0.000 0.854 170 R HN 0.216 nan 8.270 nan 0.000 0.436 171 V N 1.712 121.457 119.914 -0.281 0.000 2.307 171 V HA -0.213 3.909 4.120 0.002 0.000 0.245 171 V C 1.634 177.626 176.094 -0.171 0.000 1.045 171 V CA 1.661 63.798 62.300 -0.271 0.000 1.024 171 V CB -0.560 30.977 31.823 -0.477 0.000 0.651 171 V HN 0.334 nan 8.190 nan 0.000 0.449 172 N N 0.177 118.776 118.700 -0.168 0.000 2.585 172 N HA -0.128 4.614 4.740 0.002 0.000 0.188 172 N C 1.506 176.970 175.510 -0.076 0.000 1.102 172 N CA 0.925 53.911 53.050 -0.108 0.000 0.920 172 N CB -0.059 38.369 38.487 -0.098 0.000 0.963 172 N HN 0.651 nan 8.380 nan 0.000 0.447 173 E N -0.667 119.487 120.200 -0.075 0.000 2.511 173 E HA 0.138 4.490 4.350 0.002 0.000 0.209 173 E C 0.087 176.662 176.600 -0.043 0.000 0.986 173 E CA 0.021 56.391 56.400 -0.051 0.000 0.974 173 E CB 0.308 29.981 29.700 -0.044 0.000 1.030 173 E HN 0.292 nan 8.360 nan 0.000 0.490 174 N N -0.192 118.478 118.700 -0.050 0.000 2.118 174 N HA 0.014 4.755 4.740 0.002 0.000 0.226 174 N C -0.608 174.881 175.510 -0.035 0.000 1.305 174 N CA 0.155 53.183 53.050 -0.036 0.000 0.890 174 N CB 1.571 40.039 38.487 -0.031 0.000 1.118 174 N HN 0.011 nan 8.380 nan 0.000 0.511 175 T N -3.819 110.709 114.554 -0.044 0.000 2.841 175 T HA 0.344 4.695 4.350 0.002 0.000 0.296 175 T C -0.560 174.119 174.700 -0.035 0.000 1.166 175 T CA -0.696 61.383 62.100 -0.037 0.000 1.007 175 T CB 1.867 70.709 68.868 -0.044 0.000 1.253 175 T HN -0.271 nan 8.240 nan 0.000 0.511 176 D N -0.123 120.263 120.400 -0.025 0.000 2.339 176 D HA 0.136 4.777 4.640 0.002 0.000 0.217 176 D C 0.715 177.002 176.300 -0.022 0.000 1.050 176 D CA 0.041 54.028 54.000 -0.021 0.000 0.856 176 D CB 0.053 40.844 40.800 -0.014 0.000 0.922 176 D HN 0.602 nan 8.370 nan 0.000 0.518 177 C N 1.770 121.054 119.300 -0.027 0.000 2.601 177 C HA 0.387 4.848 4.460 0.002 0.000 0.409 177 C C 0.400 175.365 174.990 -0.042 0.000 1.293 177 C CA -0.601 58.401 59.018 -0.026 0.000 2.101 177 C CB -0.099 27.626 27.740 -0.024 0.000 2.639 177 C HN 0.114 nan 8.230 nan 0.000 0.592 178 V N 6.056 125.952 119.914 -0.029 0.000 2.384 178 V HA 0.726 4.847 4.120 0.002 0.000 0.287 178 V C -0.265 175.808 176.094 -0.035 0.000 1.020 178 V CA -0.366 61.912 62.300 -0.037 0.000 0.850 178 V CB 0.814 32.624 31.823 -0.021 0.000 0.987 178 V HN 0.693 nan 8.190 nan 0.000 0.436 179 V N 4.306 124.180 119.914 -0.065 0.000 2.732 179 V HA 0.837 4.958 4.120 0.002 0.000 0.310 179 V C 0.479 176.542 176.094 -0.051 0.000 1.053 179 V CA 0.074 62.339 62.300 -0.059 0.000 0.957 179 V CB 2.028 33.772 31.823 -0.131 0.000 1.018 179 V HN 1.166 nan 8.190 nan 0.000 0.452 180 T N -0.062 114.473 114.554 -0.032 0.000 2.991 180 T HA 0.613 4.964 4.350 0.002 0.000 0.303 180 T C -0.980 173.659 174.700 -0.101 0.000 1.015 180 T CA -0.623 61.443 62.100 -0.057 0.000 1.007 180 T CB 1.330 70.177 68.868 -0.036 0.000 1.034 180 T HN 0.298 nan 8.240 nan 0.000 0.446 181 V N 3.913 123.736 119.914 -0.152 0.000 2.368 181 V HA 0.474 4.596 4.120 0.002 0.000 0.266 181 V C 0.412 176.340 176.094 -0.276 0.000 1.045 181 V CA -0.256 61.889 62.300 -0.258 0.000 0.899 181 V CB 0.727 32.319 31.823 -0.386 0.000 1.006 181 V HN 1.108 nan 8.190 nan 0.000 0.470 182 T N 3.550 117.852 114.554 -0.420 0.000 2.856 182 T HA 0.246 4.597 4.350 0.002 0.000 0.283 182 T C -0.340 174.214 174.700 -0.243 0.000 1.008 182 T CA -0.430 61.394 62.100 -0.460 0.000 0.997 182 T CB 1.540 69.779 68.868 -1.049 0.000 0.992 182 T HN 0.714 nan 8.240 nan 0.000 0.454 183 D N 2.073 122.510 120.400 0.061 0.000 2.401 183 D HA -0.009 4.632 4.640 0.002 0.000 0.254 183 D C 0.972 177.347 176.300 0.125 0.000 1.192 183 D CA -0.436 53.677 54.000 0.189 0.000 0.885 183 D CB 0.953 41.787 40.800 0.056 0.000 1.147 183 D HN 0.326 nan 8.370 nan 0.000 0.478 184 L N 4.706 126.035 121.223 0.176 0.000 2.551 184 L HA -0.082 4.259 4.340 0.002 0.000 0.230 184 L C 1.922 178.830 176.870 0.065 0.000 1.163 184 L CA 1.470 56.414 54.840 0.173 0.000 0.826 184 L CB -0.406 41.698 42.059 0.075 0.000 0.943 184 L HN 0.541 nan 8.230 nan 0.000 0.452 185 A N -1.785 121.069 122.820 0.057 0.000 2.021 185 A HA -0.086 4.236 4.320 0.002 0.000 0.216 185 A C 1.404 179.023 177.584 0.058 0.000 1.163 185 A CA 0.597 52.650 52.037 0.025 0.000 0.676 185 A CB -0.413 18.585 19.000 -0.004 0.000 0.818 185 A HN 0.402 nan 8.150 nan 0.000 0.453 186 D N 0.343 120.806 120.400 0.104 0.000 2.597 186 D HA 0.076 4.718 4.640 0.002 0.000 0.228 186 D C 1.050 177.475 176.300 0.209 0.000 1.120 186 D CA 0.053 54.135 54.000 0.136 0.000 1.083 186 D CB 0.321 41.206 40.800 0.141 0.000 1.116 186 D HN 0.279 nan 8.370 nan 0.000 0.487 187 Q N 1.223 121.110 119.800 0.145 0.000 2.376 187 Q HA -0.219 4.123 4.340 0.002 0.000 0.211 187 Q C 1.358 177.485 176.000 0.211 0.000 0.986 187 Q CA 1.557 57.460 55.803 0.166 0.000 0.886 187 Q CB 0.230 29.024 28.738 0.093 0.000 0.927 187 Q HN 0.423 nan 8.270 nan 0.000 0.457 188 Q N -1.083 118.821 119.800 0.172 0.000 2.033 188 Q HA 0.117 4.459 4.340 0.002 0.000 0.196 188 Q C 1.939 178.049 176.000 0.183 0.000 0.970 188 Q CA 1.572 57.462 55.803 0.144 0.000 0.828 188 Q CB -0.636 28.163 28.738 0.101 0.000 0.895 188 Q HN 0.406 nan 8.270 nan 0.000 0.440 189 A N -0.281 122.680 122.820 0.234 0.000 2.125 189 A HA -0.123 4.199 4.320 0.002 0.000 0.219 189 A C 1.722 179.572 177.584 0.443 0.000 1.156 189 A CA 0.785 52.995 52.037 0.288 0.000 0.671 189 A CB -0.663 18.498 19.000 0.268 0.000 0.794 189 A HN 0.394 nan 8.150 nan 0.000 0.459 190 F N 0.477 120.573 119.950 0.245 0.000 2.367 190 F HA 0.148 4.674 4.527 -0.002 0.000 0.298 190 F C 2.291 178.037 175.800 -0.090 0.000 1.094 190 F CA 0.516 58.490 58.000 -0.044 0.000 1.409 190 F CB -0.260 38.677 39.000 -0.106 0.000 1.064 190 F HN 0.237 nan 8.300 nan 0.000 0.528 191 A N 0.112 122.926 122.820 -0.009 0.000 1.898 191 A HA -0.101 4.221 4.320 0.002 0.000 0.214 191 A C 2.027 179.557 177.584 -0.090 0.000 1.183 191 A CA 1.270 53.246 52.037 -0.102 0.000 0.622 191 A CB -0.738 18.262 19.000 0.001 0.000 0.824 191 A HN 0.460 nan 8.150 nan 0.000 0.444 192 E N -0.101 120.100 120.200 0.001 0.000 2.331 192 E HA -0.103 4.249 4.350 0.002 0.000 0.199 192 E C 1.825 178.426 176.600 0.002 0.000 1.008 192 E CA 0.791 57.203 56.400 0.020 0.000 0.843 192 E CB -0.174 29.569 29.700 0.071 0.000 0.761 192 E HN 0.652 nan 8.360 nan 0.000 0.507 193 A N 0.785 123.573 122.820 -0.054 0.000 1.983 193 A HA 0.122 4.444 4.320 0.002 0.000 0.207 193 A C 1.928 179.395 177.584 -0.195 0.000 1.412 193 A CA -0.243 51.751 52.037 -0.073 0.000 0.750 193 A CB -0.501 18.494 19.000 -0.008 0.000 1.047 193 A HN 0.174 nan 8.150 nan 0.000 0.504 194 L N -0.062 120.902 121.223 -0.433 0.000 2.351 194 L HA -0.218 4.124 4.340 0.002 0.000 0.220 194 L C 2.561 179.318 176.870 -0.189 0.000 1.127 194 L CA 1.073 55.648 54.840 -0.440 0.000 0.786 194 L CB -0.138 41.456 42.059 -0.775 0.000 0.914 194 L HN 0.491 nan 8.230 nan 0.000 0.443 195 A N -0.966 121.779 122.820 -0.126 0.000 1.861 195 A HA -0.102 4.220 4.320 0.002 0.000 0.212 195 A C 1.976 179.571 177.584 0.018 0.000 1.199 195 A CA 1.086 53.107 52.037 -0.027 0.000 0.613 195 A CB -0.409 18.565 19.000 -0.042 0.000 0.846 195 A HN 0.492 nan 8.150 nan 0.000 0.446 196 S N -0.409 115.288 115.700 -0.004 0.000 2.582 196 S HA 0.650 5.122 4.470 0.002 0.000 0.249 196 S C 0.280 174.893 174.600 0.021 0.000 1.072 196 S CA 0.086 58.296 58.200 0.018 0.000 1.115 196 S CB -0.573 62.634 63.200 0.013 0.000 0.790 196 S HN 0.788 nan 8.310 nan 0.000 0.459 197 A N 0.521 123.348 122.820 0.011 0.000 2.311 197 A HA 0.671 4.993 4.320 0.002 0.000 0.334 197 A C 0.392 177.992 177.584 0.027 0.000 1.139 197 A CA -0.699 51.341 52.037 0.005 0.000 0.830 197 A CB 0.926 19.897 19.000 -0.049 0.000 1.234 197 A HN 0.322 nan 8.150 nan 0.000 0.483 198 D N -0.092 120.341 120.400 0.056 0.000 2.338 198 D HA 0.137 4.779 4.640 0.002 0.000 0.224 198 D C 0.185 176.515 176.300 0.050 0.000 0.967 198 D CA 1.014 55.084 54.000 0.118 0.000 0.896 198 D CB 0.532 41.466 40.800 0.223 0.000 1.028 198 D HN 0.491 nan 8.370 nan 0.000 0.493 199 I N 0.851 121.423 120.570 0.004 0.000 2.582 199 I HA 0.306 4.477 4.170 0.002 0.000 0.292 199 I C -1.978 174.100 176.117 -0.064 0.000 1.066 199 I CA -0.964 60.280 61.300 -0.093 0.000 1.053 199 I CB 2.478 40.396 38.000 -0.137 0.000 1.241 199 I HN -0.264 nan 8.210 nan 0.000 0.421 200 L N 7.170 128.341 121.223 -0.086 0.000 2.319 200 L HA 0.591 4.933 4.340 0.002 0.000 0.281 200 L C -0.993 175.860 176.870 -0.027 0.000 1.005 200 L CA 0.255 55.060 54.840 -0.059 0.000 0.828 200 L CB 1.507 43.516 42.059 -0.084 0.000 1.227 200 L HN 0.600 nan 8.230 nan 0.000 0.415 201 T N 3.891 118.447 114.554 0.003 0.000 2.792 201 T HA 0.375 4.727 4.350 0.002 0.000 0.280 201 T C -0.599 174.098 174.700 -0.004 0.000 0.990 201 T CA -0.430 61.675 62.100 0.009 0.000 0.960 201 T CB 0.909 69.779 68.868 0.003 0.000 0.939 201 T HN 0.592 nan 8.240 nan 0.000 0.439 202 N N 1.633 120.326 118.700 -0.013 0.000 2.425 202 N HA 0.528 5.270 4.740 0.002 0.000 0.268 202 N C 0.545 176.019 175.510 -0.060 0.000 0.991 202 N CA -0.553 52.480 53.050 -0.028 0.000 0.931 202 N CB 0.992 39.464 38.487 -0.024 0.000 1.130 202 N HN 0.741 nan 8.380 nan 0.000 0.493 203 G N 1.537 110.288 108.800 -0.080 0.000 3.969 203 G HA2 0.087 4.049 3.960 0.002 0.000 0.291 203 G HA3 0.087 4.049 3.960 0.002 0.000 0.291 203 G C 0.188 175.008 174.900 -0.132 0.000 1.016 203 G CA -0.054 44.980 45.100 -0.109 0.000 0.819 203 G HN 0.670 nan 8.290 nan 0.000 0.493 204 T N -2.848 111.633 114.554 -0.122 0.000 2.897 204 T HA 0.396 4.748 4.350 0.002 0.000 0.278 204 T C 1.073 175.692 174.700 -0.136 0.000 0.981 204 T CA -0.511 61.497 62.100 -0.154 0.000 0.973 204 T CB 2.035 70.827 68.868 -0.126 0.000 1.092 204 T HN -0.030 nan 8.240 nan 0.000 0.543 205 K N -0.013 120.300 120.400 -0.144 0.000 2.432 205 K HA 0.171 4.493 4.320 0.002 0.000 0.196 205 K C 0.281 176.821 176.600 -0.100 0.000 1.038 205 K CA 0.004 56.219 56.287 -0.120 0.000 0.986 205 K CB -0.081 32.352 32.500 -0.112 0.000 0.782 205 K HN 0.397 nan 8.250 nan 0.000 0.485 206 V N 1.734 121.593 119.914 -0.093 0.000 2.599 206 V HA 0.215 4.336 4.120 0.002 0.000 0.300 206 V C 0.824 176.873 176.094 -0.075 0.000 1.034 206 V CA 0.597 62.851 62.300 -0.077 0.000 1.115 206 V CB 0.115 31.895 31.823 -0.071 0.000 0.934 206 V HN 0.649 nan 8.190 nan 0.000 0.485 210 P HA 0.169 nan 4.420 nan 0.000 0.255 210 P C -0.301 176.976 177.300 -0.040 0.000 1.357 210 P CA 0.001 63.077 63.100 -0.040 0.000 0.839 210 P CB 0.105 31.785 31.700 -0.032 0.000 1.356 211 L N -0.100 121.094 121.223 -0.047 0.000 3.073 211 L HA 0.179 4.521 4.340 0.002 0.000 0.242 211 L C 1.237 178.078 176.870 -0.049 0.000 1.317 211 L CA -0.412 54.401 54.840 -0.047 0.000 1.081 211 L CB -0.005 42.023 42.059 -0.052 0.000 1.456 211 L HN -0.172 nan 8.230 nan 0.000 0.525 212 E N 1.357 121.530 120.200 -0.045 0.000 1.997 212 E HA -0.235 4.117 4.350 0.002 0.000 0.201 212 E C 1.115 177.691 176.600 -0.040 0.000 1.011 212 E CA 1.821 58.194 56.400 -0.045 0.000 0.847 212 E CB -0.402 29.276 29.700 -0.037 0.000 0.787 212 E HN 0.577 nan 8.360 nan 0.000 0.472 213 N N 1.089 119.770 118.700 -0.033 0.000 2.585 213 N HA -0.061 4.680 4.740 0.002 0.000 0.213 213 N C -0.418 175.074 175.510 -0.029 0.000 1.385 213 N CA 0.325 53.358 53.050 -0.029 0.000 0.871 213 N CB -0.089 38.384 38.487 -0.024 0.000 1.154 213 N HN 0.254 nan 8.380 nan 0.000 0.474 214 E N -0.429 119.750 120.200 -0.035 0.000 2.277 214 E HA 0.557 4.908 4.350 0.002 0.000 0.266 214 E C -1.421 175.157 176.600 -0.038 0.000 0.901 214 E CA -0.993 55.386 56.400 -0.035 0.000 0.782 214 E CB 1.380 31.057 29.700 -0.039 0.000 1.228 214 E HN 0.100 nan 8.360 nan 0.000 0.424 215 S N 2.968 118.646 115.700 -0.035 0.000 2.533 215 S HA 0.256 4.727 4.470 0.002 0.000 0.271 215 S C -0.025 174.552 174.600 -0.039 0.000 1.143 215 S CA -0.675 57.505 58.200 -0.033 0.000 0.891 215 S CB 0.944 64.132 63.200 -0.020 0.000 1.105 215 S HN 0.622 nan 8.310 nan 0.000 0.468 216 L N 3.031 124.224 121.223 -0.049 0.000 2.610 216 L HA 0.264 4.605 4.340 0.002 0.000 0.232 216 L C -0.119 176.719 176.870 -0.053 0.000 1.149 216 L CA 0.251 55.031 54.840 -0.100 0.000 0.872 216 L CB 0.183 42.156 42.059 -0.143 0.000 0.992 216 L HN 0.387 nan 8.230 nan 0.000 0.447 217 V N 0.168 120.103 119.914 0.036 0.000 2.313 217 V HA 0.118 4.240 4.120 0.002 0.000 0.278 217 V C 0.769 176.901 176.094 0.063 0.000 1.017 217 V CA -0.357 62.014 62.300 0.118 0.000 0.823 217 V CB 1.365 33.246 31.823 0.098 0.000 1.010 217 V HN 0.168 nan 8.190 nan 0.000 0.443 218 N N 3.167 121.911 118.700 0.074 0.000 2.069 218 N HA -0.106 4.635 4.740 0.002 0.000 0.191 218 N C 0.119 175.650 175.510 0.034 0.000 1.031 218 N CA 1.742 54.818 53.050 0.042 0.000 0.852 218 N CB 0.184 38.700 38.487 0.047 0.000 1.018 218 N HN 0.935 nan 8.380 nan 0.000 0.423 219 D N -2.099 118.327 120.400 0.042 0.000 2.819 219 D HA 0.263 4.905 4.640 0.002 0.000 0.232 219 D C 0.502 176.816 176.300 0.024 0.000 1.160 219 D CA -0.582 53.434 54.000 0.027 0.000 0.858 219 D CB 0.915 41.729 40.800 0.024 0.000 1.610 219 D HN -0.060 nan 8.370 nan 0.000 0.481 220 I N 0.618 121.197 120.570 0.015 0.000 2.300 220 I HA -0.338 3.834 4.170 0.002 0.000 0.252 220 I C 1.729 177.859 176.117 0.023 0.000 1.119 220 I CA 1.169 62.477 61.300 0.013 0.000 1.384 220 I CB -0.603 37.403 38.000 0.009 0.000 1.062 220 I HN 0.396 nan 8.210 nan 0.000 0.426 221 S N 1.760 117.473 115.700 0.021 0.000 2.414 221 S HA -0.278 4.194 4.470 0.002 0.000 0.238 221 S C 1.940 176.562 174.600 0.037 0.000 1.055 221 S CA 1.744 59.957 58.200 0.022 0.000 1.174 221 S CB -0.983 62.225 63.200 0.013 0.000 1.087 221 S HN 0.417 nan 8.310 nan 0.000 0.428 222 L N 0.250 121.486 121.223 0.022 0.000 2.357 222 L HA -0.109 4.233 4.340 0.002 0.000 0.220 222 L C -0.117 176.789 176.870 0.059 0.000 1.123 222 L CA 0.556 55.400 54.840 0.008 0.000 0.782 222 L CB -0.514 41.514 42.059 -0.051 0.000 0.910 222 L HN 0.177 nan 8.230 nan 0.000 0.442 223 L N -0.930 120.332 121.223 0.065 0.000 2.346 223 L HA 0.424 4.765 4.340 0.002 0.000 0.274 223 L C -0.096 176.841 176.870 0.112 0.000 1.007 223 L CA -0.367 54.491 54.840 0.030 0.000 0.818 223 L CB 1.514 43.540 42.059 -0.055 0.000 1.284 223 L HN -0.009 nan 8.230 nan 0.000 0.424 224 H N 0.009 119.060 119.070 -0.032 0.000 2.941 224 H HA 0.640 5.198 4.556 0.002 0.000 0.344 224 H C -2.904 172.415 175.328 -0.016 0.000 1.235 224 H CA -2.865 53.170 56.048 -0.021 0.000 1.149 224 H CB 0.860 30.611 29.762 -0.018 0.000 1.885 224 H HN 0.219 nan 8.280 nan 0.000 0.558 225 P HA 0.052 nan 4.420 nan 0.000 0.270 225 P C 1.119 178.415 177.300 -0.007 0.000 1.227 225 P CA 2.248 65.356 63.100 0.012 0.000 0.788 225 P CB 0.197 31.923 31.700 0.043 0.000 0.926 226 G N -0.315 108.480 108.800 -0.008 0.000 2.435 226 G HA2 -0.297 3.665 3.960 0.002 0.000 0.245 226 G HA3 -0.297 3.665 3.960 0.002 0.000 0.245 226 G C 0.062 174.948 174.900 -0.024 0.000 1.073 226 G CA 0.217 45.326 45.100 0.014 0.000 0.638 226 G HN 0.627 nan 8.290 nan 0.000 0.521 227 L N 1.260 122.398 121.223 -0.142 0.000 2.525 227 L HA 0.580 4.922 4.340 0.002 0.000 0.278 227 L C 0.450 177.220 176.870 -0.168 0.000 1.218 227 L CA -0.304 54.414 54.840 -0.204 0.000 0.878 227 L CB 0.719 42.532 42.059 -0.409 0.000 1.127 227 L HN 0.370 nan 8.230 nan 0.000 0.492 228 L N 6.354 127.455 121.223 -0.204 0.000 2.265 228 L HA 0.438 4.780 4.340 0.002 0.000 0.288 228 L C -0.732 176.007 176.870 -0.218 0.000 1.058 228 L CA 0.170 54.832 54.840 -0.296 0.000 0.809 228 L CB 1.100 42.764 42.059 -0.659 0.000 1.179 228 L HN 0.395 nan 8.230 nan 0.000 0.429 229 V N 4.157 123.973 119.914 -0.163 0.000 2.350 229 V HA 0.437 4.558 4.120 0.002 0.000 0.285 229 V C -0.001 176.048 176.094 -0.076 0.000 1.014 229 V CA -0.506 61.729 62.300 -0.107 0.000 0.831 229 V CB 1.554 33.325 31.823 -0.088 0.000 1.000 229 V HN 0.866 nan 8.190 nan 0.000 0.433 230 T N 1.151 115.686 114.554 -0.032 0.000 2.767 230 T HA 0.703 5.054 4.350 0.002 0.000 0.284 230 T C -0.569 174.177 174.700 0.077 0.000 0.973 230 T CA -0.683 61.446 62.100 0.047 0.000 0.996 230 T CB 1.989 70.962 68.868 0.175 0.000 0.927 230 T HN 0.580 nan 8.240 nan 0.000 0.456 231 E N 1.742 121.982 120.200 0.066 0.000 2.158 231 E HA 0.455 4.806 4.350 0.002 0.000 0.271 231 E C -0.056 176.586 176.600 0.071 0.000 0.911 231 E CA -0.845 55.577 56.400 0.037 0.000 0.767 231 E CB 0.737 30.434 29.700 -0.005 0.000 1.120 231 E HN 0.708 nan 8.360 nan 0.000 0.405 232 C N 3.255 122.580 119.300 0.042 0.000 2.492 232 C HA 0.178 4.640 4.460 0.002 0.000 0.279 232 C C 0.493 175.524 174.990 0.068 0.000 1.335 232 C CA -0.302 58.754 59.018 0.064 0.000 1.734 232 C CB -0.087 27.652 27.740 -0.003 0.000 2.027 232 C HN 0.535 nan 8.230 nan 0.000 0.496 233 V N 2.248 122.150 119.914 -0.020 0.000 2.540 233 V HA -0.049 4.073 4.120 0.002 0.000 0.297 233 V C 0.578 176.622 176.094 -0.082 0.000 1.024 233 V CA 0.890 63.124 62.300 -0.110 0.000 1.105 233 V CB -0.194 31.551 31.823 -0.130 0.000 0.938 233 V HN 0.656 nan 8.190 nan 0.000 0.482 234 Y N 2.087 122.316 120.300 -0.118 0.000 2.432 234 Y HA 0.306 4.858 4.550 0.003 0.000 0.252 234 Y C 1.492 177.286 175.900 -0.177 0.000 1.097 234 Y CA -0.448 57.508 58.100 -0.241 0.000 1.250 234 Y CB -0.585 37.734 38.460 -0.235 0.000 1.245 234 Y HN 0.483 nan 8.280 nan 0.000 0.522 235 N N 2.418 120.808 118.700 -0.517 0.000 1.997 235 N HA -0.109 4.633 4.740 0.002 0.000 0.198 235 N C -1.651 173.808 175.510 -0.086 0.000 1.070 235 N CA 1.441 54.331 53.050 -0.267 0.000 0.864 235 N CB -1.632 36.677 38.487 -0.296 0.000 1.066 235 N HN 0.229 nan 8.380 nan 0.000 0.425 236 P HA 0.089 nan 4.420 nan 0.000 0.268 236 P C -0.024 177.263 177.300 -0.022 0.000 1.541 236 P CA 0.149 63.227 63.100 -0.036 0.000 1.093 236 P CB -0.446 31.222 31.700 -0.053 0.000 1.551 240 K N -0.183 120.187 120.400 -0.050 0.000 2.280 240 K HA 0.135 4.456 4.320 0.002 0.000 0.202 240 K C 1.864 178.441 176.600 -0.038 0.000 1.047 240 K CA 0.976 57.238 56.287 -0.041 0.000 0.942 240 K CB -0.308 32.171 32.500 -0.035 0.000 0.739 240 K HN 0.583 nan 8.250 nan 0.000 0.457 241 L N 0.745 121.943 121.223 -0.041 0.000 2.093 241 L HA -0.157 4.184 4.340 0.002 0.000 0.208 241 L C 2.280 179.124 176.870 -0.044 0.000 1.085 241 L CA 0.514 55.333 54.840 -0.036 0.000 0.755 241 L CB -0.219 41.819 42.059 -0.034 0.000 0.904 241 L HN 0.346 nan 8.230 nan 0.000 0.435 242 L N -0.260 120.929 121.223 -0.056 0.000 2.072 242 L HA -0.208 4.133 4.340 0.002 0.000 0.205 242 L C 2.377 179.211 176.870 -0.060 0.000 1.079 242 L CA 1.684 56.484 54.840 -0.066 0.000 0.752 242 L CB -0.845 41.158 42.059 -0.093 0.000 0.906 242 L HN 0.393 nan 8.230 nan 0.000 0.436 243 Q N -0.488 119.278 119.800 -0.056 0.000 1.998 243 Q HA -0.309 4.033 4.340 0.002 0.000 0.209 243 Q C 2.145 178.123 176.000 -0.036 0.000 1.002 243 Q CA 2.220 57.996 55.803 -0.046 0.000 0.858 243 Q CB -0.420 28.295 28.738 -0.039 0.000 0.932 243 Q HN 0.507 nan 8.270 nan 0.000 0.416 244 Q N 0.556 120.337 119.800 -0.031 0.000 2.135 244 Q HA -0.193 4.148 4.340 0.002 0.000 0.204 244 Q C 1.884 177.867 176.000 -0.030 0.000 0.981 244 Q CA 1.726 57.514 55.803 -0.024 0.000 0.856 244 Q CB -0.185 28.542 28.738 -0.018 0.000 0.902 244 Q HN 0.368 nan 8.270 nan 0.000 0.425 245 A N 1.143 123.940 122.820 -0.039 0.000 1.824 245 A HA -0.181 4.141 4.320 0.002 0.000 0.215 245 A C 1.893 179.452 177.584 -0.042 0.000 1.209 245 A CA 1.555 53.564 52.037 -0.047 0.000 0.614 245 A CB -0.850 18.117 19.000 -0.055 0.000 0.852 245 A HN 0.534 nan 8.150 nan 0.000 0.447 246 Q N -0.731 119.043 119.800 -0.043 0.000 2.547 246 Q HA -0.090 4.252 4.340 0.002 0.000 0.217 246 Q C 1.570 177.553 176.000 -0.028 0.000 0.978 246 Q CA 0.709 56.490 55.803 -0.037 0.000 0.962 246 Q CB 0.018 28.729 28.738 -0.045 0.000 0.990 246 Q HN 0.791 nan 8.270 nan 0.000 0.538 247 Q N -1.369 118.416 119.800 -0.025 0.000 2.369 247 Q HA 0.143 4.485 4.340 0.002 0.000 0.254 247 Q C 1.122 177.116 176.000 -0.010 0.000 0.858 247 Q CA 0.348 56.140 55.803 -0.017 0.000 0.961 247 Q CB 0.530 29.258 28.738 -0.017 0.000 1.119 247 Q HN 0.299 nan 8.270 nan 0.000 0.538 248 A N -0.257 122.556 122.820 -0.013 0.000 2.275 248 A HA 0.386 4.707 4.320 0.002 0.000 0.212 248 A C 1.204 178.786 177.584 -0.003 0.000 1.201 248 A CA 0.722 52.757 52.037 -0.003 0.000 0.843 248 A CB -0.093 18.903 19.000 -0.006 0.000 0.873 248 A HN 0.477 nan 8.150 nan 0.000 0.492 249 G N -0.994 107.800 108.800 -0.011 0.000 2.176 249 G HA2 -0.266 3.696 3.960 0.002 0.000 0.252 249 G HA3 -0.266 3.696 3.960 0.002 0.000 0.252 249 G C 0.067 174.955 174.900 -0.020 0.000 1.024 249 G CA 0.132 45.226 45.100 -0.010 0.000 0.755 249 G HN 0.885 nan 8.290 nan 0.000 0.507 250 C N 0.749 120.024 119.300 -0.041 0.000 2.295 250 C HA 0.708 5.170 4.460 0.002 0.000 0.331 250 C C 0.814 175.769 174.990 -0.059 0.000 1.280 250 C CA -1.845 57.132 59.018 -0.067 0.000 1.746 250 C CB 1.268 28.946 27.740 -0.104 0.000 2.328 250 C HN 0.439 nan 8.230 nan 0.000 0.521 251 K N 2.522 122.890 120.400 -0.053 0.000 2.382 251 K HA 0.379 4.701 4.320 0.002 0.000 0.275 251 K C 0.517 177.071 176.600 -0.077 0.000 1.009 251 K CA 0.675 56.933 56.287 -0.048 0.000 0.970 251 K CB 0.818 33.301 32.500 -0.029 0.000 0.934 251 K HN 1.009 nan 8.250 nan 0.000 0.479 252 T N -0.153 114.364 114.554 -0.063 0.000 2.865 252 T HA 0.670 5.022 4.350 0.002 0.000 0.294 252 T C 0.113 174.780 174.700 -0.054 0.000 1.119 252 T CA -0.887 61.170 62.100 -0.071 0.000 1.007 252 T CB 1.029 69.862 68.868 -0.059 0.000 1.225 252 T HN 0.395 nan 8.240 nan 0.000 0.515 253 I N 2.682 123.219 120.570 -0.056 0.000 2.563 253 I HA 0.251 4.423 4.170 0.002 0.000 0.276 253 I C -0.350 175.766 176.117 -0.001 0.000 1.074 253 I CA -0.927 60.351 61.300 -0.037 0.000 1.124 253 I CB 1.083 39.017 38.000 -0.110 0.000 1.225 253 I HN 0.782 nan 8.210 nan 0.000 0.482 254 D N 4.235 124.650 120.400 0.024 0.000 2.335 254 D HA -0.033 4.608 4.640 0.002 0.000 0.236 254 D C 1.465 177.785 176.300 0.032 0.000 1.297 254 D CA -0.085 53.928 54.000 0.022 0.000 0.906 254 D CB 0.685 41.514 40.800 0.049 0.000 1.164 254 D HN 0.507 nan 8.370 nan 0.000 0.469 255 G N -1.522 107.280 108.800 0.003 0.000 2.484 255 G HA2 -0.216 3.746 3.960 0.002 0.000 0.218 255 G HA3 -0.216 3.746 3.960 0.002 0.000 0.218 255 G C 1.374 176.272 174.900 -0.003 0.000 1.130 255 G CA 0.172 45.315 45.100 0.072 0.000 0.784 255 G HN 0.603 nan 8.290 nan 0.000 0.543 256 Y N 1.111 121.299 120.300 -0.188 0.000 2.181 256 Y HA -0.025 4.527 4.550 0.004 0.000 0.288 256 Y C 2.523 178.259 175.900 -0.274 0.000 1.146 256 Y CA -0.307 57.519 58.100 -0.457 0.000 1.164 256 Y CB -0.117 38.086 38.460 -0.430 0.000 0.982 256 Y HN 0.282 nan 8.280 nan 0.000 0.515 260 L N -1.016 120.143 121.223 -0.107 0.000 2.017 260 L HA -0.188 4.153 4.340 0.002 0.000 0.208 260 L C 1.997 178.738 176.870 -0.215 0.000 1.073 260 L CA 2.485 57.257 54.840 -0.113 0.000 0.745 260 L CB -0.466 41.494 42.059 -0.165 0.000 0.894 260 L HN 0.401 nan 8.230 nan 0.000 0.432 261 W N 0.299 121.576 121.300 -0.038 0.000 2.418 261 W HA -0.195 4.466 4.660 0.002 0.000 0.292 261 W C 2.853 179.294 176.519 -0.130 0.000 1.213 261 W CA 0.798 58.104 57.345 -0.066 0.000 1.283 261 W CB -0.167 29.275 29.460 -0.029 0.000 1.119 261 W HN 0.265 nan 8.180 nan 0.000 0.542 262 Q N 0.098 119.961 119.800 0.105 0.000 2.170 262 Q HA -0.046 4.295 4.340 0.002 0.000 0.203 262 Q C 2.103 178.034 176.000 -0.116 0.000 0.976 262 Q CA 2.231 58.043 55.803 0.015 0.000 0.858 262 Q CB -1.367 27.390 28.738 0.031 0.000 0.907 262 Q HN 0.152 nan 8.270 nan 0.000 0.433 263 G N 0.331 109.005 108.800 -0.209 0.000 2.403 263 G HA2 -0.041 3.921 3.960 0.002 0.000 0.216 263 G HA3 -0.041 3.921 3.960 0.002 0.000 0.216 263 G C 1.571 176.024 174.900 -0.744 0.000 1.154 263 G CA 0.697 45.577 45.100 -0.368 0.000 0.784 263 G HN 0.574 nan 8.290 nan 0.000 0.538 264 A N 1.125 123.358 122.820 -0.977 0.000 1.883 264 A HA -0.114 4.208 4.320 0.002 0.000 0.217 264 A C 2.143 179.531 177.584 -0.326 0.000 1.186 264 A CA 2.335 53.746 52.037 -1.042 0.000 0.624 264 A CB -0.539 18.263 19.000 -0.330 0.000 0.822 264 A HN 0.414 nan 8.150 nan 0.000 0.444 265 E N -0.007 120.083 120.200 -0.183 0.000 2.038 265 E HA -0.243 4.108 4.350 0.002 0.000 0.195 265 E C 2.185 178.591 176.600 -0.323 0.000 1.000 265 E CA 2.044 58.352 56.400 -0.154 0.000 0.803 265 E CB -0.348 29.288 29.700 -0.108 0.000 0.750 265 E HN 0.730 nan 8.360 nan 0.000 0.448 266 Q N -0.836 118.703 119.800 -0.435 0.000 2.061 266 Q HA -0.185 4.157 4.340 0.002 0.000 0.204 266 Q C 2.143 177.682 176.000 -0.769 0.000 0.984 266 Q CA 1.544 56.831 55.803 -0.861 0.000 0.846 266 Q CB -0.395 27.805 28.738 -0.896 0.000 0.902 266 Q HN 0.354 nan 8.270 nan 0.000 0.421 267 F N 1.498 121.210 119.950 -0.396 0.000 2.065 267 F HA -0.284 4.244 4.527 0.003 0.000 0.298 267 F C 2.288 178.053 175.800 -0.060 0.000 1.112 267 F CA 1.997 59.971 58.000 -0.043 0.000 1.212 267 F CB -0.459 38.548 39.000 0.011 0.000 0.975 267 F HN -0.045 nan 8.300 nan 0.000 0.476 268 T N 1.302 115.883 114.554 0.045 0.000 2.746 268 T HA -0.158 4.193 4.350 0.002 0.000 0.267 268 T C 2.156 176.743 174.700 -0.188 0.000 1.039 268 T CA 1.554 63.638 62.100 -0.026 0.000 1.142 268 T CB -0.510 68.392 68.868 0.057 0.000 0.866 268 T HN 0.228 nan 8.240 nan 0.000 0.444 269 L N -0.616 120.403 121.223 -0.340 0.000 2.079 269 L HA -0.116 4.225 4.340 0.002 0.000 0.210 269 L C 2.597 179.291 176.870 -0.293 0.000 1.081 269 L CA 1.269 55.849 54.840 -0.435 0.000 0.752 269 L CB -0.368 41.232 42.059 -0.765 0.000 0.896 269 L HN 0.403 nan 8.230 nan 0.000 0.433 270 W N -0.439 120.697 121.300 -0.274 0.000 2.480 270 W HA -0.031 4.630 4.660 0.003 0.000 0.299 270 W C 2.731 178.950 176.519 -0.500 0.000 1.187 270 W CA 1.589 58.724 57.345 -0.351 0.000 1.347 270 W CB -1.147 28.074 29.460 -0.398 0.000 1.121 270 W HN 0.283 nan 8.180 nan 0.000 0.533 271 T N -3.670 110.652 114.554 -0.387 0.000 3.014 271 T HA 0.325 4.677 4.350 0.002 0.000 0.250 271 T C 1.719 176.310 174.700 -0.182 0.000 1.060 271 T CA 1.045 62.872 62.100 -0.455 0.000 1.040 271 T CB 0.252 68.670 68.868 -0.750 0.000 0.971 271 T HN 0.229 nan 8.240 nan 0.000 0.497 272 G N 1.063 109.776 108.800 -0.144 0.000 2.184 272 G HA2 -0.240 3.721 3.960 0.002 0.000 0.264 272 G HA3 -0.240 3.721 3.960 0.002 0.000 0.264 272 G C 0.024 174.925 174.900 0.003 0.000 0.975 272 G CA 0.460 45.533 45.100 -0.046 0.000 0.642 272 G HN 0.701 nan 8.290 nan 0.000 0.536 273 K N 0.832 121.231 120.400 -0.003 0.000 2.168 273 K HA 0.590 4.912 4.320 0.002 0.000 0.239 273 K C 0.036 176.813 176.600 0.295 0.000 0.999 273 K CA -0.762 55.608 56.287 0.139 0.000 0.900 273 K CB 0.563 33.174 32.500 0.185 0.000 1.111 273 K HN 0.095 nan 8.250 nan 0.000 0.452 274 D N 0.718 121.289 120.400 0.286 0.000 2.345 274 D HA 0.053 4.695 4.640 0.002 0.000 0.247 274 D C -0.581 175.928 176.300 0.348 0.000 1.108 274 D CA -0.084 54.085 54.000 0.283 0.000 0.894 274 D CB 0.435 41.333 40.800 0.164 0.000 1.203 274 D HN 0.197 nan 8.370 nan 0.000 0.430 275 F N 4.032 124.023 119.950 0.069 0.000 2.424 275 F HA 0.227 4.755 4.527 0.002 0.000 0.356 275 F C -1.575 174.066 175.800 -0.264 0.000 1.110 275 F CA -2.310 55.519 58.000 -0.285 0.000 1.161 275 F CB 0.978 39.835 39.000 -0.237 0.000 1.115 275 F HN 0.086 nan 8.300 nan 0.000 0.507 276 P HA -0.007 nan 4.420 nan 0.000 0.231 276 P C 1.248 178.119 177.300 -0.714 0.000 1.756 276 P CA 0.321 63.082 63.100 -0.565 0.000 0.990 276 P CB 0.060 31.493 31.700 -0.445 0.000 1.973 277 L N 0.665 121.500 121.223 -0.646 0.000 2.043 277 L HA -0.240 4.102 4.340 0.002 0.000 0.212 277 L C 2.397 179.065 176.870 -0.336 0.000 1.075 277 L CA 1.882 56.428 54.840 -0.490 0.000 0.752 277 L CB -0.220 41.612 42.059 -0.379 0.000 0.891 277 L HN 0.059 nan 8.230 nan 0.000 0.432 278 E N -1.140 118.920 120.200 -0.232 0.000 2.047 278 E HA -0.264 4.088 4.350 0.002 0.000 0.191 278 E C 1.856 178.358 176.600 -0.162 0.000 0.987 278 E CA 1.518 57.828 56.400 -0.151 0.000 0.799 278 E CB -0.462 29.188 29.700 -0.083 0.000 0.752 278 E HN 0.601 nan 8.360 nan 0.000 0.449 279 Y N 0.396 120.534 120.300 -0.270 0.000 2.070 279 Y HA -0.252 4.300 4.550 0.003 0.000 0.280 279 Y C 2.054 177.771 175.900 -0.305 0.000 1.148 279 Y CA 1.851 59.793 58.100 -0.263 0.000 1.125 279 Y CB -0.694 37.596 38.460 -0.283 0.000 0.975 279 Y HN -0.088 nan 8.280 nan 0.000 0.492 280 V N 1.379 120.938 119.914 -0.592 0.000 2.287 280 V HA -0.369 3.752 4.120 0.002 0.000 0.248 280 V C 2.507 178.253 176.094 -0.580 0.000 1.053 280 V CA 2.447 64.351 62.300 -0.659 0.000 1.027 280 V CB -0.924 30.605 31.823 -0.490 0.000 0.646 280 V HN 0.428 nan 8.190 nan 0.000 0.447 281 K N -0.314 119.855 120.400 -0.384 0.000 2.059 281 K HA -0.293 4.028 4.320 0.002 0.000 0.212 281 K C 2.287 178.672 176.600 -0.357 0.000 1.050 281 K CA 2.203 58.326 56.287 -0.274 0.000 0.927 281 K CB -0.190 32.229 32.500 -0.134 0.000 0.714 281 K HN 0.574 nan 8.250 nan 0.000 0.447 282 Q N 0.253 119.850 119.800 -0.340 0.000 2.046 282 Q HA -0.070 4.272 4.340 0.002 0.000 0.200 282 Q C 1.210 176.981 176.000 -0.382 0.000 0.975 282 Q CA 1.045 56.671 55.803 -0.296 0.000 0.836 282 Q CB -0.098 28.506 28.738 -0.224 0.000 0.896 282 Q HN 0.129 nan 8.270 nan 0.000 0.428 286 F N 1.846 121.520 119.950 -0.460 0.000 2.449 286 F HA 0.061 4.589 4.527 0.003 0.000 0.299 286 F C 2.258 177.858 175.800 -0.333 0.000 1.092 286 F CA 0.198 57.741 58.000 -0.761 0.000 1.446 286 F CB 0.296 38.840 39.000 -0.759 0.000 1.084 286 F HN 0.273 nan 8.300 nan 0.000 0.567 287 G N 0.000 108.796 108.800 -0.007 0.000 5.446 287 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 287 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 287 G CA 0.000 45.136 45.100 0.061 0.000 0.502 287 G HN 0.000 nan 8.290 nan 0.000 0.925