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_B 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 QVXGFGA 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 0.000 176.048 176.300 -0.420 0.000 2.045 2 D CA 0.000 53.904 54.000 -0.160 0.000 0.868 2 D CB 0.000 40.750 40.800 -0.083 0.000 0.688 3 V N 2.002 121.628 119.914 -0.480 0.000 2.498 3 V HA 0.557 4.677 4.120 -0.000 0.000 0.279 3 V C 1.027 176.848 176.094 -0.454 0.000 1.048 3 V CA 0.172 62.011 62.300 -0.770 0.000 0.967 3 V CB 1.258 32.814 31.823 -0.445 0.000 0.988 3 V HN 0.695 nan 8.190 nan 0.000 0.473 4 T N 1.488 115.775 114.554 -0.445 0.000 2.858 4 T HA 0.658 5.007 4.350 -0.000 0.000 0.285 4 T C 1.049 175.731 174.700 -0.030 0.000 1.052 4 T CA -0.094 61.922 62.100 -0.140 0.000 1.009 4 T CB 1.843 70.684 68.868 -0.046 0.000 1.241 4 T HN 0.640 nan 8.240 nan 0.000 0.542 5 A N -0.063 122.757 122.820 0.000 0.000 2.178 5 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 5 A C 2.045 179.657 177.584 0.046 0.000 1.157 5 A CA 1.122 53.170 52.037 0.018 0.000 0.689 5 A CB -0.889 18.114 19.000 0.005 0.000 0.787 5 A HN 0.814 nan 8.150 nan 0.000 0.465 6 K N -1.474 118.983 120.400 0.094 0.000 2.243 6 K HA 0.021 4.341 4.320 -0.000 0.000 0.201 6 K C -0.415 176.218 176.600 0.054 0.000 1.051 6 K CA 0.125 56.455 56.287 0.072 0.000 0.970 6 K CB -0.081 32.462 32.500 0.072 0.000 0.755 6 K HN 0.489 nan 8.250 nan 0.000 0.465 7 Y N 2.574 122.800 120.300 -0.123 0.000 2.610 7 Y HA -0.033 4.517 4.550 -0.000 0.000 0.332 7 Y C 0.574 176.384 175.900 -0.150 0.000 1.201 7 Y CA 0.078 58.079 58.100 -0.165 0.000 1.465 7 Y CB 0.220 38.626 38.460 -0.090 0.000 1.283 7 Y HN -0.006 nan 8.280 nan 0.000 0.563 8 E N 1.902 122.006 120.200 -0.161 0.000 2.227 8 E HA 0.438 4.788 4.350 -0.000 0.000 0.268 8 E C -1.355 175.300 176.600 0.091 0.000 0.990 8 E CA -1.227 55.147 56.400 -0.044 0.000 0.856 8 E CB 1.794 31.457 29.700 -0.062 0.000 1.159 8 E HN 0.365 nan 8.360 nan 0.000 0.401 9 L N 2.428 123.702 121.223 0.085 0.000 2.309 9 L HA 0.480 4.820 4.340 -0.000 0.000 0.282 9 L C -1.254 175.597 176.870 -0.032 0.000 1.036 9 L CA -0.061 54.818 54.840 0.065 0.000 0.806 9 L CB 0.846 42.943 42.059 0.063 0.000 1.220 9 L HN 0.457 nan 8.230 nan 0.000 0.429 10 I N 4.716 125.196 120.570 -0.150 0.000 2.436 10 I HA 0.537 4.707 4.170 -0.000 0.000 0.289 10 I C 0.581 176.352 176.117 -0.577 0.000 1.010 10 I CA -0.455 60.557 61.300 -0.480 0.000 1.098 10 I CB 1.731 39.291 38.000 -0.733 0.000 1.266 10 I HN 0.784 nan 8.210 nan 0.000 0.434 11 G N 5.169 113.698 108.800 -0.451 0.000 2.557 11 G HA2 0.728 4.688 3.960 -0.000 0.000 0.302 11 G HA3 0.728 4.688 3.960 -0.000 0.000 0.302 11 G C -1.196 173.426 174.900 -0.463 0.000 1.311 11 G CA -0.237 44.691 45.100 -0.287 0.000 1.030 11 G HN 0.411 nan 8.290 nan 0.000 0.509 15 Y N 0.315 120.663 120.300 0.081 0.000 2.314 15 Y HA 0.556 5.106 4.550 -0.000 0.000 0.317 15 Y C -2.852 173.083 175.900 0.059 0.000 1.234 15 Y CA -1.030 57.109 58.100 0.066 0.000 1.111 15 Y CB 1.511 40.007 38.460 0.061 0.000 1.283 15 Y HN 0.683 nan 8.280 nan 0.000 0.418 16 P HA 0.485 nan 4.420 nan 0.000 0.274 16 P C -0.340 176.854 177.300 -0.177 0.000 1.256 16 P CA -0.136 62.602 63.100 -0.604 0.000 0.795 16 P CB 1.003 32.428 31.700 -0.458 0.000 1.038 17 I N -3.993 116.499 120.570 -0.129 0.000 4.724 17 I HA 0.202 4.372 4.170 -0.000 0.000 0.398 17 I C 1.182 177.263 176.117 -0.060 0.000 1.074 17 I CA -0.011 61.274 61.300 -0.026 0.000 1.395 17 I CB -0.397 37.631 38.000 0.047 0.000 2.372 17 I HN -0.042 nan 8.210 nan 0.000 0.746 18 R N 1.349 121.746 120.500 -0.171 0.000 2.303 18 R HA -0.017 4.323 4.340 -0.000 0.000 0.225 18 R C 0.547 176.651 176.300 -0.326 0.000 1.114 18 R CA 1.098 57.036 56.100 -0.269 0.000 1.007 18 R CB -0.656 29.417 30.300 -0.379 0.000 0.861 18 R HN 0.570 nan 8.270 nan 0.000 0.471 19 H N -1.352 117.720 119.070 0.004 0.000 2.528 19 H HA 0.174 4.730 4.556 -0.000 0.000 0.282 19 H C 0.172 175.520 175.328 0.033 0.000 1.097 19 H CA -0.319 55.738 56.048 0.015 0.000 1.121 19 H CB 0.405 30.172 29.762 0.008 0.000 1.590 19 H HN -0.060 nan 8.280 nan 0.000 0.553 20 S N 0.664 116.429 115.700 0.108 0.000 2.576 20 S HA 0.143 4.613 4.470 -0.000 0.000 0.276 20 S C 1.451 176.109 174.600 0.096 0.000 1.339 20 S CA -0.532 57.733 58.200 0.109 0.000 1.039 20 S CB 0.612 63.876 63.200 0.107 0.000 0.902 20 S HN 0.340 nan 8.310 nan 0.000 0.516 21 L N 3.739 125.018 121.223 0.094 0.000 2.307 21 L HA 0.034 4.374 4.340 -0.000 0.000 0.211 21 L C 2.625 179.508 176.870 0.023 0.000 1.099 21 L CA 0.284 55.166 54.840 0.069 0.000 0.816 21 L CB -0.677 41.446 42.059 0.107 0.000 0.952 21 L HN 0.619 nan 8.230 nan 0.000 0.455 22 S N 0.793 116.501 115.700 0.015 0.000 2.381 22 S HA -0.165 4.305 4.470 -0.000 0.000 0.230 22 S C -0.431 173.992 174.600 -0.294 0.000 1.052 22 S CA 1.972 60.108 58.200 -0.106 0.000 1.068 22 S CB -1.148 62.029 63.200 -0.038 0.000 0.918 22 S HN 0.303 nan 8.310 nan 0.000 0.448 23 P HA -0.070 nan 4.420 nan 0.000 0.215 23 P C 0.721 178.000 177.300 -0.036 0.000 1.153 23 P CA 0.882 63.972 63.100 -0.018 0.000 0.853 23 P CB 0.043 31.852 31.700 0.181 0.000 0.788 27 N N 1.366 120.134 118.700 0.113 0.000 2.309 27 N HA -0.048 4.692 4.740 -0.000 0.000 0.182 27 N C 1.445 177.042 175.510 0.145 0.000 1.018 27 N CA 0.861 54.012 53.050 0.167 0.000 0.876 27 N CB 0.260 38.831 38.487 0.138 0.000 0.972 27 N HN 0.116 nan 8.380 nan 0.000 0.434 28 K N 0.959 121.415 120.400 0.093 0.000 2.076 28 K HA 0.124 4.444 4.320 -0.000 0.000 0.204 28 K C 1.871 178.546 176.600 0.125 0.000 1.051 28 K CA 0.617 56.962 56.287 0.098 0.000 0.949 28 K CB -0.235 32.272 32.500 0.011 0.000 0.726 28 K HN 0.075 nan 8.250 nan 0.000 0.443 29 A N 1.474 124.328 122.820 0.057 0.000 1.933 29 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 29 A C 2.297 179.968 177.584 0.145 0.000 1.175 29 A CA 1.112 53.089 52.037 -0.101 0.000 0.628 29 A CB -0.569 18.185 19.000 -0.411 0.000 0.814 29 A HN 0.167 nan 8.150 nan 0.000 0.444 30 L N -1.012 120.433 121.223 0.371 0.000 2.017 30 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 30 L C 2.688 179.710 176.870 0.253 0.000 1.073 30 L CA 1.913 57.006 54.840 0.421 0.000 0.745 30 L CB -0.516 41.775 42.059 0.386 0.000 0.894 30 L HN 0.567 nan 8.230 nan 0.000 0.432 31 E N 0.500 120.815 120.200 0.192 0.000 2.077 31 E HA -0.291 4.058 4.350 -0.000 0.000 0.193 31 E C 2.126 178.758 176.600 0.055 0.000 0.989 31 E CA 1.246 57.729 56.400 0.137 0.000 0.800 31 E CB 0.148 29.920 29.700 0.119 0.000 0.746 31 E HN 0.133 nan 8.360 nan 0.000 0.452 32 K N 0.731 121.126 120.400 -0.009 0.000 2.103 32 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 32 K C 1.495 178.035 176.600 -0.100 0.000 1.048 32 K CA 1.627 57.808 56.287 -0.178 0.000 0.930 32 K CB -0.355 31.904 32.500 -0.402 0.000 0.716 32 K HN 0.136 nan 8.250 nan 0.000 0.444 33 A N -0.411 122.419 122.820 0.017 0.000 2.251 33 A HA 0.312 4.632 4.320 -0.000 0.000 0.209 33 A C 1.214 178.845 177.584 0.077 0.000 1.187 33 A CA 0.527 52.608 52.037 0.073 0.000 0.823 33 A CB -0.728 18.408 19.000 0.227 0.000 0.846 33 A HN 0.529 nan 8.150 nan 0.000 0.486 34 G N -0.251 108.590 108.800 0.069 0.000 2.341 34 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.292 34 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.292 34 G C -0.008 174.923 174.900 0.052 0.000 1.021 34 G CA 0.642 45.782 45.100 0.067 0.000 0.905 34 G HN 0.496 nan 8.290 nan 0.000 0.508 35 L N 0.254 121.524 121.223 0.078 0.000 2.357 35 L HA 0.416 4.756 4.340 -0.000 0.000 0.273 35 L C -1.147 175.549 176.870 -0.290 0.000 1.080 35 L CA -2.284 52.569 54.840 0.020 0.000 0.803 35 L CB 1.347 43.544 42.059 0.230 0.000 1.174 35 L HN -0.051 nan 8.230 nan 0.000 0.443 36 P HA 0.131 nan 4.420 nan 0.000 0.228 36 P C -0.983 175.428 177.300 -1.482 0.000 1.748 36 P CA 0.294 62.463 63.100 -1.551 0.000 0.909 36 P CB -0.457 30.657 31.700 -0.978 0.000 1.882 37 F N -0.576 119.038 119.950 -0.560 0.000 2.563 37 F HA 0.481 5.008 4.527 -0.000 0.000 0.316 37 F C 0.637 176.515 175.800 0.129 0.000 1.076 37 F CA -0.495 57.423 58.000 -0.137 0.000 0.921 37 F CB 2.203 41.151 39.000 -0.087 0.000 1.209 37 F HN -0.305 nan 8.300 nan 0.000 0.462 38 T N 1.569 116.336 114.554 0.355 0.000 2.881 38 T HA 0.329 4.679 4.350 -0.000 0.000 0.290 38 T C -1.427 173.395 174.700 0.205 0.000 1.000 38 T CA -0.582 61.696 62.100 0.297 0.000 0.978 38 T CB 1.200 70.210 68.868 0.237 0.000 0.997 38 T HN 0.512 nan 8.240 nan 0.000 0.443 42 F N 0.832 120.789 119.950 0.010 0.000 2.539 42 F HA 0.432 4.959 4.527 -0.000 0.000 0.318 42 F C 0.350 176.192 175.800 0.070 0.000 1.135 42 F CA -0.445 57.566 58.000 0.018 0.000 0.915 42 F CB 2.298 41.287 39.000 -0.018 0.000 1.176 42 F HN 0.607 nan 8.300 nan 0.000 0.440 43 E N 3.011 123.378 120.200 0.278 0.000 2.081 43 E HA 0.395 4.745 4.350 -0.000 0.000 0.270 43 E C -0.957 175.774 176.600 0.218 0.000 1.180 43 E CA -0.143 56.444 56.400 0.312 0.000 0.926 43 E CB 0.898 30.816 29.700 0.364 0.000 1.035 43 E HN 0.258 nan 8.360 nan 0.000 0.418 44 V N 3.881 123.931 119.914 0.227 0.000 2.638 44 V HA 0.172 4.292 4.120 -0.000 0.000 0.306 44 V C -0.285 175.904 176.094 0.157 0.000 1.052 44 V CA -0.909 61.477 62.300 0.143 0.000 0.885 44 V CB 1.940 33.860 31.823 0.162 0.000 0.999 44 V HN 0.671 nan 8.190 nan 0.000 0.424 45 D N 2.091 122.526 120.400 0.059 0.000 2.627 45 D HA 0.280 4.919 4.640 -0.000 0.000 0.259 45 D C 0.709 177.053 176.300 0.073 0.000 1.164 45 D CA -0.776 53.259 54.000 0.058 0.000 1.087 45 D CB 0.523 41.300 40.800 -0.039 0.000 1.217 45 D HN 0.303 nan 8.370 nan 0.000 0.630 46 N N -0.670 118.050 118.700 0.033 0.000 2.223 46 N HA -0.141 4.598 4.740 -0.000 0.000 0.185 46 N C 0.554 176.094 175.510 0.049 0.000 1.016 46 N CA 0.901 53.967 53.050 0.026 0.000 0.863 46 N CB -0.016 38.472 38.487 0.001 0.000 0.983 46 N HN 0.384 nan 8.380 nan 0.000 0.429 47 D N 0.312 120.724 120.400 0.020 0.000 2.123 47 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 47 D C 2.022 178.323 176.300 0.002 0.000 0.976 47 D CA 1.153 55.158 54.000 0.008 0.000 0.831 47 D CB -0.161 40.629 40.800 -0.017 0.000 0.974 47 D HN 0.297 nan 8.370 nan 0.000 0.469 48 S N -0.524 115.174 115.700 -0.003 0.000 2.524 48 S HA 0.001 4.471 4.470 -0.000 0.000 0.216 48 S C 1.785 176.357 174.600 -0.047 0.000 0.987 48 S CA -0.441 57.739 58.200 -0.033 0.000 0.909 48 S CB -0.450 62.720 63.200 -0.049 0.000 0.781 48 S HN 0.112 nan 8.310 nan 0.000 0.521 49 F N 4.042 123.906 119.950 -0.144 0.000 2.087 49 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 49 F C -1.036 174.549 175.800 -0.357 0.000 1.100 49 F CA 1.404 59.274 58.000 -0.217 0.000 1.226 49 F CB -1.346 37.519 39.000 -0.224 0.000 0.983 49 F HN 0.194 nan 8.300 nan 0.000 0.479 50 P HA -0.127 nan 4.420 nan 0.000 0.215 50 P C 1.751 178.872 177.300 -0.299 0.000 1.157 50 P CA 2.324 65.175 63.100 -0.414 0.000 0.868 50 P CB -0.533 31.115 31.700 -0.088 0.000 0.788 51 G N -0.289 108.390 108.800 -0.203 0.000 2.422 51 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 51 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 51 G C 1.623 176.378 174.900 -0.241 0.000 1.140 51 G CA 0.833 45.831 45.100 -0.170 0.000 0.775 51 G HN 0.322 nan 8.290 nan 0.000 0.545 52 A N 0.788 123.409 122.820 -0.332 0.000 1.930 52 A HA 0.083 4.403 4.320 -0.000 0.000 0.217 52 A C 2.299 179.635 177.584 -0.415 0.000 1.175 52 A CA 1.040 52.850 52.037 -0.378 0.000 0.627 52 A CB -0.214 18.545 19.000 -0.402 0.000 0.815 52 A HN 0.286 nan 8.150 nan 0.000 0.443 53 I N -0.155 120.097 120.570 -0.530 0.000 2.252 53 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 53 I C 2.407 178.403 176.117 -0.201 0.000 1.102 53 I CA 1.850 62.912 61.300 -0.397 0.000 1.385 53 I CB -1.143 36.600 38.000 -0.428 0.000 1.064 53 I HN 0.463 nan 8.210 nan 0.000 0.414 54 E N 1.238 121.335 120.200 -0.172 0.000 2.118 54 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 54 E C 2.207 178.740 176.600 -0.112 0.000 0.992 54 E CA 1.617 57.958 56.400 -0.099 0.000 0.804 54 E CB -0.477 29.174 29.700 -0.082 0.000 0.741 54 E HN 0.422 nan 8.360 nan 0.000 0.458 55 G N 0.705 109.408 108.800 -0.162 0.000 2.414 55 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.215 55 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.215 55 G C 1.541 176.353 174.900 -0.147 0.000 1.188 55 G CA 0.738 45.740 45.100 -0.164 0.000 0.783 55 G HN 0.360 nan 8.290 nan 0.000 0.537 56 L N 0.478 121.600 121.223 -0.168 0.000 2.064 56 L HA -0.162 4.178 4.340 -0.000 0.000 0.216 56 L C 2.778 179.607 176.870 -0.068 0.000 1.077 56 L CA 2.283 57.050 54.840 -0.123 0.000 0.766 56 L CB -0.230 41.757 42.059 -0.120 0.000 0.890 56 L HN 0.168 nan 8.230 nan 0.000 0.435 57 K N -1.184 119.181 120.400 -0.059 0.000 2.044 57 K HA -0.000 4.319 4.320 -0.000 0.000 0.204 57 K C 2.104 178.690 176.600 -0.024 0.000 1.049 57 K CA 1.080 57.352 56.287 -0.025 0.000 0.945 57 K CB -0.348 32.144 32.500 -0.015 0.000 0.724 57 K HN 0.459 nan 8.250 nan 0.000 0.440 58 A N 1.222 124.019 122.820 -0.040 0.000 1.933 58 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 58 A C 1.952 179.515 177.584 -0.034 0.000 1.175 58 A CA 1.274 53.290 52.037 -0.034 0.000 0.628 58 A CB -0.504 18.470 19.000 -0.044 0.000 0.814 58 A HN 0.171 nan 8.150 nan 0.000 0.444 59 L N -1.569 119.626 121.223 -0.048 0.000 2.558 59 L HA 0.088 4.428 4.340 -0.000 0.000 0.225 59 L C 0.409 177.265 176.870 -0.024 0.000 1.128 59 L CA 0.026 54.840 54.840 -0.043 0.000 0.868 59 L CB -0.397 41.621 42.059 -0.069 0.000 1.006 59 L HN 0.313 nan 8.230 nan 0.000 0.454 63 G N -1.333 107.389 108.800 -0.131 0.000 2.327 63 G HA2 0.357 4.317 3.960 -0.000 0.000 0.291 63 G HA3 0.357 4.317 3.960 -0.000 0.000 0.291 63 G C -1.617 173.150 174.900 -0.222 0.000 1.290 63 G CA 0.134 45.206 45.100 -0.046 0.000 0.857 63 G HN 0.306 nan 8.290 nan 0.000 0.520 64 T N -1.558 113.010 114.554 0.024 0.000 2.942 64 T HA 0.668 5.018 4.350 -0.000 0.000 0.327 64 T C 0.353 175.256 174.700 0.338 0.000 1.360 64 T CA 0.806 62.894 62.100 -0.021 0.000 1.055 64 T CB 1.159 70.041 68.868 0.023 0.000 1.261 64 T HN 1.851 nan 8.240 nan 0.000 0.485 65 G N 1.208 110.184 108.800 0.294 0.000 2.537 65 G HA2 0.603 4.563 3.960 -0.000 0.000 0.273 65 G HA3 0.603 4.563 3.960 -0.000 0.000 0.273 65 G C -0.957 174.134 174.900 0.319 0.000 1.189 65 G CA -0.405 44.982 45.100 0.479 0.000 0.881 65 G HN 0.863 nan 8.290 nan 0.000 0.535 66 V N -0.127 119.964 119.914 0.295 0.000 2.686 66 V HA 0.700 4.820 4.120 -0.000 0.000 0.306 66 V C -0.016 176.191 176.094 0.188 0.000 1.065 66 V CA -0.660 61.789 62.300 0.249 0.000 0.894 66 V CB 1.459 33.430 31.823 0.246 0.000 1.004 66 V HN 0.918 nan 8.190 nan 0.000 0.424 70 N N 0.525 119.181 118.700 -0.074 0.000 2.236 70 N HA 0.054 4.794 4.740 -0.000 0.000 0.196 70 N C 1.502 176.852 175.510 -0.268 0.000 1.114 70 N CA -0.384 52.491 53.050 -0.292 0.000 0.859 70 N CB 0.455 38.709 38.487 -0.388 0.000 0.982 70 N HN 0.075 nan 8.380 nan 0.000 0.493 71 K N 1.366 121.711 120.400 -0.092 0.000 2.044 71 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 71 K C 1.654 178.223 176.600 -0.051 0.000 1.049 71 K CA 1.525 57.791 56.287 -0.037 0.000 0.927 71 K CB -0.229 32.279 32.500 0.014 0.000 0.713 71 K HN 0.466 nan 8.250 nan 0.000 0.443 72 Q N 0.212 119.977 119.800 -0.058 0.000 2.062 72 Q HA -0.057 4.282 4.340 -0.000 0.000 0.196 72 Q C 2.202 178.167 176.000 -0.059 0.000 0.967 72 Q CA 0.527 56.307 55.803 -0.038 0.000 0.832 72 Q CB -0.160 28.564 28.738 -0.023 0.000 0.899 72 Q HN 0.105 nan 8.270 nan 0.000 0.442 73 L N 1.128 122.276 121.223 -0.126 0.000 2.079 73 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 73 L C 2.164 178.984 176.870 -0.084 0.000 1.081 73 L CA 2.007 56.774 54.840 -0.121 0.000 0.752 73 L CB -0.721 41.186 42.059 -0.253 0.000 0.896 73 L HN 0.145 nan 8.230 nan 0.000 0.433 74 A N -1.463 121.192 122.820 -0.274 0.000 1.986 74 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 74 A C 2.375 180.078 177.584 0.199 0.000 1.171 74 A CA 1.841 53.874 52.037 -0.007 0.000 0.640 74 A CB -1.558 17.453 19.000 0.018 0.000 0.811 74 A HN 0.652 nan 8.150 nan 0.000 0.451 75 C N -0.356 118.996 119.300 0.087 0.000 2.410 75 C HA -0.099 4.361 4.460 -0.000 0.000 0.281 75 C C 2.387 177.404 174.990 0.045 0.000 1.318 75 C CA 1.181 60.235 59.018 0.060 0.000 1.776 75 C CB -1.338 26.416 27.740 0.023 0.000 1.942 75 C HN 0.679 nan 8.230 nan 0.000 0.508 76 E N -1.182 119.053 120.200 0.060 0.000 2.427 76 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 76 E C 0.760 177.185 176.600 -0.291 0.000 1.028 76 E CA 0.891 57.225 56.400 -0.110 0.000 0.864 76 E CB -0.012 29.586 29.700 -0.170 0.000 0.813 76 E HN 0.787 nan 8.360 nan 0.000 0.514 77 Y N -0.037 120.329 120.300 0.111 0.000 2.507 77 Y HA 0.098 4.648 4.550 -0.000 0.000 0.254 77 Y C 0.759 176.684 175.900 0.040 0.000 1.171 77 Y CA -0.560 57.605 58.100 0.108 0.000 1.238 77 Y CB 0.500 39.093 38.460 0.222 0.000 1.148 77 Y HN -0.130 nan 8.280 nan 0.000 0.525 78 V N -3.366 116.597 119.914 0.082 0.000 3.109 78 V HA 0.374 4.494 4.120 -0.000 0.000 0.317 78 V C 0.609 176.630 176.094 -0.122 0.000 1.074 78 V CA -0.675 61.616 62.300 -0.014 0.000 1.033 78 V CB 1.737 33.550 31.823 -0.018 0.000 1.111 78 V HN -0.006 nan 8.190 nan 0.000 0.458 79 D N 0.222 120.462 120.400 -0.267 0.000 2.277 79 D HA 0.124 4.764 4.640 -0.000 0.000 0.209 79 D C 0.494 176.643 176.300 -0.252 0.000 0.970 79 D CA 1.129 54.918 54.000 -0.352 0.000 0.874 79 D CB 0.893 41.219 40.800 -0.790 0.000 0.982 79 D HN 0.860 nan 8.370 nan 0.000 0.504 80 E N 0.228 120.281 120.200 -0.245 0.000 2.331 80 E HA 0.440 4.790 4.350 -0.000 0.000 0.275 80 E C -1.538 174.980 176.600 -0.136 0.000 0.895 80 E CA -0.504 55.834 56.400 -0.103 0.000 0.753 80 E CB 1.801 31.528 29.700 0.044 0.000 1.216 80 E HN -0.122 nan 8.360 nan 0.000 0.434 81 L N 2.661 123.819 121.223 -0.108 0.000 2.342 81 L HA 0.498 4.838 4.340 -0.000 0.000 0.271 81 L C 0.376 177.168 176.870 -0.130 0.000 1.008 81 L CA -0.900 53.858 54.840 -0.137 0.000 0.818 81 L CB 2.075 44.090 42.059 -0.073 0.000 1.296 81 L HN 0.736 nan 8.230 nan 0.000 0.427 82 T N -1.509 112.943 114.554 -0.170 0.000 2.828 82 T HA 0.247 4.596 4.350 -0.000 0.000 0.290 82 T C -2.026 172.657 174.700 -0.029 0.000 1.019 82 T CA -1.511 60.535 62.100 -0.091 0.000 1.031 82 T CB 1.239 70.073 68.868 -0.056 0.000 1.001 82 T HN 0.313 nan 8.240 nan 0.000 0.531 83 P HA -0.092 nan 4.420 nan 0.000 0.214 83 P C 1.792 179.104 177.300 0.021 0.000 1.163 83 P CA 1.780 64.885 63.100 0.008 0.000 0.889 83 P CB -0.379 31.329 31.700 0.013 0.000 0.790 84 A N -0.038 122.804 122.820 0.037 0.000 1.892 84 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 84 A C 2.357 179.981 177.584 0.066 0.000 1.188 84 A CA 2.511 54.585 52.037 0.061 0.000 0.631 84 A CB -1.728 17.317 19.000 0.075 0.000 0.822 84 A HN 0.204 nan 8.150 nan 0.000 0.447 85 A N -0.257 122.589 122.820 0.043 0.000 1.933 85 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 85 A C 2.075 179.680 177.584 0.035 0.000 1.175 85 A CA 1.830 53.889 52.037 0.037 0.000 0.628 85 A CB -0.455 18.545 19.000 -0.000 0.000 0.814 85 A HN 0.586 nan 8.150 nan 0.000 0.444 86 K N -0.321 120.090 120.400 0.020 0.000 2.147 86 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 86 K C 1.708 178.332 176.600 0.039 0.000 1.049 86 K CA 1.258 57.556 56.287 0.018 0.000 0.936 86 K CB -0.344 32.157 32.500 0.002 0.000 0.722 86 K HN 0.509 nan 8.250 nan 0.000 0.446 87 L N 0.270 121.528 121.223 0.058 0.000 2.131 87 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 87 L C 2.278 179.267 176.870 0.199 0.000 1.087 87 L CA 0.598 55.490 54.840 0.087 0.000 0.767 87 L CB -0.415 41.680 42.059 0.060 0.000 0.917 87 L HN -0.057 nan 8.230 nan 0.000 0.441 88 V N 0.043 120.068 119.914 0.184 0.000 2.379 88 V HA -0.006 4.114 4.120 -0.000 0.000 0.245 88 V C 1.674 177.828 176.094 0.100 0.000 1.044 88 V CA 1.463 63.859 62.300 0.160 0.000 1.036 88 V CB -1.001 30.880 31.823 0.095 0.000 0.664 88 V HN 0.694 nan 8.190 nan 0.000 0.453 89 G N -0.126 108.717 108.800 0.072 0.000 2.160 89 G HA2 0.097 4.057 3.960 -0.000 0.000 0.244 89 G HA3 0.097 4.057 3.960 -0.000 0.000 0.244 89 G C -0.009 174.912 174.900 0.034 0.000 1.022 89 G CA 0.332 45.461 45.100 0.047 0.000 0.741 89 G HN 1.509 nan 8.290 nan 0.000 0.508 90 A N -0.748 122.094 122.820 0.037 0.000 2.577 90 A HA 0.849 5.169 4.320 -0.000 0.000 0.297 90 A C -0.455 177.157 177.584 0.047 0.000 1.060 90 A CA -0.171 51.885 52.037 0.033 0.000 0.697 90 A CB 1.208 20.225 19.000 0.028 0.000 1.281 90 A HN 1.811 nan 8.150 nan 0.000 0.402 91 I N -0.501 120.103 120.570 0.057 0.000 2.828 91 I HA 0.714 4.884 4.170 -0.000 0.000 0.302 91 I C -0.013 176.170 176.117 0.110 0.000 1.101 91 I CA -1.005 60.347 61.300 0.087 0.000 1.031 91 I CB 2.588 40.647 38.000 0.098 0.000 1.231 91 I HN 0.589 nan 8.210 nan 0.000 0.427 92 N N 1.332 120.112 118.700 0.134 0.000 2.159 92 N HA 0.155 4.894 4.740 -0.000 0.000 0.217 92 N C -0.592 175.046 175.510 0.213 0.000 1.223 92 N CA -0.182 52.962 53.050 0.157 0.000 0.896 92 N CB 1.001 39.564 38.487 0.127 0.000 1.064 92 N HN 0.734 nan 8.380 nan 0.000 0.518 93 T N 1.243 115.931 114.554 0.223 0.000 2.952 93 T HA 0.552 4.902 4.350 -0.000 0.000 0.305 93 T C -0.638 174.268 174.700 0.344 0.000 1.064 93 T CA -0.458 61.807 62.100 0.274 0.000 1.008 93 T CB 1.986 70.899 68.868 0.075 0.000 1.078 93 T HN 0.016 nan 8.240 nan 0.000 0.459 94 I N 2.301 123.135 120.570 0.440 0.000 2.545 94 I HA 0.593 4.763 4.170 -0.000 0.000 0.292 94 I C -0.833 175.589 176.117 0.510 0.000 1.040 94 I CA -1.218 60.317 61.300 0.392 0.000 1.068 94 I CB 2.250 40.427 38.000 0.295 0.000 1.251 94 I HN 0.290 nan 8.210 nan 0.000 0.424 95 V N 4.508 124.679 119.914 0.428 0.000 2.448 95 V HA 0.337 4.457 4.120 -0.000 0.000 0.295 95 V C -0.260 176.009 176.094 0.291 0.000 1.025 95 V CA -0.740 61.815 62.300 0.426 0.000 0.859 95 V CB 1.788 33.830 31.823 0.366 0.000 0.988 95 V HN 0.647 nan 8.190 nan 0.000 0.431 96 N N 3.387 122.233 118.700 0.244 0.000 2.500 96 N HA 0.198 4.938 4.740 -0.000 0.000 0.236 96 N C -0.781 174.837 175.510 0.180 0.000 1.022 96 N CA -0.326 52.826 53.050 0.169 0.000 0.935 96 N CB 0.752 39.306 38.487 0.112 0.000 1.147 96 N HN 0.565 nan 8.380 nan 0.000 0.512 97 D N 3.162 123.686 120.400 0.207 0.000 2.500 97 D HA 0.115 4.755 4.640 -0.000 0.000 0.219 97 D C -0.506 175.898 176.300 0.172 0.000 1.137 97 D CA -0.047 54.069 54.000 0.195 0.000 0.946 97 D CB 0.215 41.148 40.800 0.222 0.000 1.022 97 D HN 0.474 nan 8.370 nan 0.000 0.518 98 D N 1.713 122.191 120.400 0.131 0.000 2.697 98 D HA -0.198 4.442 4.640 -0.000 0.000 0.238 98 D C 1.274 177.643 176.300 0.115 0.000 1.152 98 D CA 1.296 55.358 54.000 0.104 0.000 0.666 98 D CB -0.948 39.903 40.800 0.085 0.000 1.037 98 D HN 0.803 nan 8.370 nan 0.000 0.423 99 G N -0.367 108.501 108.800 0.114 0.000 2.241 99 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.244 99 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.244 99 G C 0.038 175.022 174.900 0.140 0.000 0.998 99 G CA 0.271 45.434 45.100 0.105 0.000 0.621 99 G HN 0.535 nan 8.290 nan 0.000 0.519 100 Y N 2.000 122.332 120.300 0.053 0.000 2.353 100 Y HA 0.662 5.212 4.550 -0.000 0.000 0.340 100 Y C 0.401 176.345 175.900 0.073 0.000 0.972 100 Y CA -1.046 57.087 58.100 0.054 0.000 1.157 100 Y CB 0.560 39.049 38.460 0.049 0.000 1.157 100 Y HN 0.138 nan 8.280 nan 0.000 0.495 101 L N 7.820 128.869 121.223 -0.289 0.000 2.257 101 L HA 0.530 4.870 4.340 -0.000 0.000 0.290 101 L C -0.265 176.497 176.870 -0.180 0.000 1.044 101 L CA -0.538 54.224 54.840 -0.129 0.000 0.810 101 L CB 0.903 42.926 42.059 -0.061 0.000 1.193 101 L HN 0.581 nan 8.230 nan 0.000 0.425 102 R N 2.116 122.624 120.500 0.013 0.000 2.338 102 R HA 0.498 4.838 4.340 -0.000 0.000 0.317 102 R C 0.145 176.387 176.300 -0.097 0.000 0.968 102 R CA -0.544 55.527 56.100 -0.049 0.000 0.849 102 R CB 1.938 32.299 30.300 0.101 0.000 1.128 102 R HN 0.758 nan 8.270 nan 0.000 0.448 103 G N 2.503 111.145 108.800 -0.262 0.000 2.348 103 G HA2 0.462 4.422 3.960 -0.000 0.000 0.312 103 G HA3 0.462 4.422 3.960 -0.000 0.000 0.312 103 G C -1.152 173.509 174.900 -0.398 0.000 1.126 103 G CA -0.162 44.841 45.100 -0.162 0.000 0.865 103 G HN 0.441 nan 8.290 nan 0.000 0.474 104 Y N 0.337 120.662 120.300 0.041 0.000 2.581 104 Y HA 0.454 5.004 4.550 -0.000 0.000 0.345 104 Y C 0.077 175.990 175.900 0.021 0.000 1.036 104 Y CA -1.238 56.871 58.100 0.015 0.000 1.042 104 Y CB 2.596 41.039 38.460 -0.030 0.000 1.289 104 Y HN 0.449 nan 8.280 nan 0.000 0.471 105 N N 0.876 119.690 118.700 0.191 0.000 2.696 105 N HA 0.081 4.821 4.740 -0.000 0.000 0.246 105 N C 0.215 175.782 175.510 0.095 0.000 1.057 105 N CA -0.026 53.095 53.050 0.118 0.000 0.867 105 N CB 1.160 39.699 38.487 0.087 0.000 1.141 105 N HN 0.891 nan 8.380 nan 0.000 0.517 106 T N -1.106 113.486 114.554 0.063 0.000 3.113 106 T HA -0.021 4.329 4.350 -0.000 0.000 0.263 106 T C 0.934 175.656 174.700 0.036 0.000 1.143 106 T CA 0.671 62.781 62.100 0.017 0.000 1.090 106 T CB 0.248 69.081 68.868 -0.060 0.000 0.922 106 T HN 0.145 nan 8.240 nan 0.000 0.521 107 D N 1.692 122.121 120.400 0.050 0.000 2.149 107 D HA 0.062 4.702 4.640 -0.000 0.000 0.201 107 D C 2.314 178.658 176.300 0.074 0.000 0.972 107 D CA 1.247 55.281 54.000 0.057 0.000 0.835 107 D CB -0.674 40.150 40.800 0.041 0.000 0.966 107 D HN 0.564 nan 8.370 nan 0.000 0.476 108 G N 0.213 109.051 108.800 0.064 0.000 2.404 108 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.214 108 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.214 108 G C 1.704 176.656 174.900 0.088 0.000 1.189 108 G CA 1.738 46.881 45.100 0.072 0.000 0.789 108 G HN 0.380 nan 8.290 nan 0.000 0.533 109 T N -0.866 113.729 114.554 0.068 0.000 2.867 109 T HA 0.064 4.414 4.350 -0.000 0.000 0.268 109 T C 2.419 177.141 174.700 0.038 0.000 1.057 109 T CA 1.607 63.734 62.100 0.044 0.000 1.136 109 T CB -0.545 68.341 68.868 0.029 0.000 0.874 109 T HN 0.245 nan 8.240 nan 0.000 0.466 110 G N 0.460 109.300 108.800 0.067 0.000 2.402 110 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 110 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 110 G C 1.543 176.502 174.900 0.098 0.000 1.162 110 G CA 0.655 45.817 45.100 0.103 0.000 0.777 110 G HN 0.617 nan 8.290 nan 0.000 0.539 111 H N 0.553 119.637 119.070 0.024 0.000 2.321 111 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 111 H C 2.570 177.882 175.328 -0.027 0.000 1.087 111 H CA 1.319 57.373 56.048 0.010 0.000 1.319 111 H CB 0.093 29.859 29.762 0.006 0.000 1.379 111 H HN 0.168 nan 8.280 nan 0.000 0.501 112 I N 0.948 121.566 120.570 0.081 0.000 2.315 112 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 112 I C 2.708 178.759 176.117 -0.109 0.000 1.117 112 I CA 0.864 62.172 61.300 0.013 0.000 1.404 112 I CB -1.043 36.986 38.000 0.049 0.000 1.071 112 I HN 0.159 nan 8.210 nan 0.000 0.419 113 R N 2.000 122.400 120.500 -0.168 0.000 2.096 113 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 113 R C 2.251 178.187 176.300 -0.607 0.000 1.127 113 R CA 1.771 57.648 56.100 -0.370 0.000 0.968 113 R CB -0.693 29.379 30.300 -0.380 0.000 0.861 113 R HN 0.295 nan 8.270 nan 0.000 0.440 114 A N 0.984 123.516 122.820 -0.480 0.000 1.902 114 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 114 A C 1.992 179.413 177.584 -0.271 0.000 1.181 114 A CA 1.554 53.350 52.037 -0.402 0.000 0.623 114 A CB -0.537 18.393 19.000 -0.117 0.000 0.818 114 A HN 0.279 nan 8.150 nan 0.000 0.443 115 I N 0.237 120.667 120.570 -0.234 0.000 2.076 115 I HA -0.269 3.901 4.170 -0.000 0.000 0.237 115 I C 2.264 178.355 176.117 -0.044 0.000 1.059 115 I CA 1.919 63.135 61.300 -0.140 0.000 1.317 115 I CB -1.568 36.378 38.000 -0.090 0.000 1.037 115 I HN 0.353 nan 8.210 nan 0.000 0.398 116 K N 0.476 120.836 120.400 -0.066 0.000 2.113 116 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 116 K C 1.851 178.393 176.600 -0.097 0.000 1.047 116 K CA 1.200 57.456 56.287 -0.052 0.000 0.928 116 K CB -0.161 32.282 32.500 -0.094 0.000 0.716 116 K HN 0.330 nan 8.250 nan 0.000 0.446 117 E N 0.480 120.550 120.200 -0.217 0.000 2.333 117 E HA -0.116 4.234 4.350 -0.000 0.000 0.198 117 E C 1.836 178.417 176.600 -0.032 0.000 1.007 117 E CA 1.188 57.482 56.400 -0.177 0.000 0.845 117 E CB -0.069 29.430 29.700 -0.335 0.000 0.766 117 E HN 0.345 nan 8.360 nan 0.000 0.507 118 S N -1.042 114.651 115.700 -0.012 0.000 2.603 118 S HA 0.173 4.643 4.470 -0.000 0.000 0.220 118 S C 1.549 176.190 174.600 0.068 0.000 0.967 118 S CA 0.663 58.888 58.200 0.041 0.000 0.920 118 S CB 0.271 63.492 63.200 0.035 0.000 0.773 118 S HN 0.274 nan 8.310 nan 0.000 0.529 119 G N 0.350 109.183 108.800 0.055 0.000 2.175 119 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 119 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 119 G C -0.166 174.779 174.900 0.074 0.000 0.982 119 G CA -0.001 45.128 45.100 0.048 0.000 0.641 119 G HN 0.602 nan 8.290 nan 0.000 0.527 120 F N 1.819 121.746 119.950 -0.037 0.000 2.396 120 F HA 0.595 5.122 4.527 -0.000 0.000 0.343 120 F C 0.073 175.853 175.800 -0.033 0.000 1.104 120 F CA -0.614 57.368 58.000 -0.030 0.000 1.161 120 F CB 1.333 40.315 39.000 -0.030 0.000 1.146 120 F HN 0.023 nan 8.300 nan 0.000 0.522 121 D N 6.351 126.412 120.400 -0.566 0.000 2.414 121 D HA 0.157 4.797 4.640 -0.000 0.000 0.232 121 D C 0.951 177.069 176.300 -0.303 0.000 1.070 121 D CA -0.484 53.337 54.000 -0.298 0.000 0.839 121 D CB 0.788 41.436 40.800 -0.253 0.000 1.079 121 D HN 0.435 nan 8.370 nan 0.000 0.521 122 I N 1.579 122.191 120.570 0.070 0.000 3.111 122 I HA 0.076 4.246 4.170 -0.000 0.000 0.272 122 I C 0.768 176.927 176.117 0.070 0.000 1.268 122 I CA 0.188 61.607 61.300 0.199 0.000 1.467 122 I CB -1.055 37.082 38.000 0.228 0.000 1.087 122 I HN 0.288 nan 8.210 nan 0.000 0.467 123 K N 2.848 123.251 120.400 0.004 0.000 2.466 123 K HA 0.054 4.374 4.320 -0.000 0.000 0.278 123 K C 1.197 177.792 176.600 -0.008 0.000 1.048 123 K CA 1.181 57.466 56.287 -0.004 0.000 1.088 123 K CB -0.069 32.416 32.500 -0.025 0.000 0.884 123 K HN 0.582 nan 8.250 nan 0.000 0.478 124 G N 2.939 111.745 108.800 0.010 0.000 2.166 124 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 124 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 124 G C -0.107 174.808 174.900 0.026 0.000 0.986 124 G CA 0.906 46.012 45.100 0.011 0.000 0.683 124 G HN 0.579 nan 8.290 nan 0.000 0.527 125 K N -0.177 120.255 120.400 0.053 0.000 2.209 125 K HA 0.809 5.128 4.320 -0.000 0.000 0.238 125 K C 0.894 177.553 176.600 0.098 0.000 1.028 125 K CA -0.015 56.326 56.287 0.090 0.000 0.935 125 K CB 0.631 33.235 32.500 0.173 0.000 1.162 125 K HN 0.113 nan 8.250 nan 0.000 0.485 129 L N 6.476 127.798 121.223 0.165 0.000 2.257 129 L HA 0.663 5.003 4.340 -0.000 0.000 0.290 129 L C -0.578 176.369 176.870 0.127 0.000 1.044 129 L CA 0.134 55.037 54.840 0.105 0.000 0.810 129 L CB 1.199 43.305 42.059 0.079 0.000 1.193 129 L HN 0.581 nan 8.230 nan 0.000 0.425 130 L N 6.715 127.977 121.223 0.066 0.000 2.261 130 L HA 0.791 5.131 4.340 -0.000 0.000 0.289 130 L C 0.620 177.467 176.870 -0.039 0.000 1.059 130 L CA -0.113 54.754 54.840 0.046 0.000 0.816 130 L CB 0.377 42.450 42.059 0.023 0.000 1.191 130 L HN 0.903 nan 8.230 nan 0.000 0.431 131 G N 2.513 111.279 108.800 -0.056 0.000 2.392 131 G HA2 0.267 4.227 3.960 -0.000 0.000 0.677 131 G HA3 0.267 4.227 3.960 -0.000 0.000 0.677 131 G C -0.511 174.284 174.900 -0.175 0.000 1.334 131 G CA -0.171 44.836 45.100 -0.156 0.000 0.961 131 G HN 0.718 nan 8.290 nan 0.000 0.616 132 A N -0.751 121.919 122.820 -0.251 0.000 2.699 132 A HA 0.767 5.087 4.320 -0.000 0.000 0.242 132 A C 1.234 178.724 177.584 -0.156 0.000 1.142 132 A CA 1.215 53.131 52.037 -0.202 0.000 1.008 132 A CB -0.110 18.854 19.000 -0.060 0.000 1.232 132 A HN 2.275 nan 8.150 nan 0.000 0.574 133 G N -0.482 108.145 108.800 -0.289 0.000 2.514 133 G HA2 0.399 4.359 3.960 -0.000 0.000 0.245 133 G HA3 0.399 4.359 3.960 -0.000 0.000 0.245 133 G C 1.185 176.028 174.900 -0.095 0.000 1.488 133 G CA 0.357 45.380 45.100 -0.130 0.000 1.063 133 G HN 0.629 nan 8.290 nan 0.000 0.557 134 G N -0.280 108.498 108.800 -0.037 0.000 2.402 134 G HA2 0.098 4.057 3.960 -0.000 0.000 0.216 134 G HA3 0.098 4.057 3.960 -0.000 0.000 0.216 134 G C 1.971 176.822 174.900 -0.081 0.000 1.162 134 G CA 1.831 46.907 45.100 -0.041 0.000 0.777 134 G HN 0.856 nan 8.290 nan 0.000 0.539 135 A N 0.926 123.692 122.820 -0.091 0.000 1.845 135 A HA 0.006 4.326 4.320 -0.000 0.000 0.215 135 A C 2.723 180.204 177.584 -0.170 0.000 1.195 135 A CA 2.334 54.307 52.037 -0.106 0.000 0.616 135 A CB -0.811 18.132 19.000 -0.095 0.000 0.832 135 A HN 0.306 nan 8.150 nan 0.000 0.443 136 S N -0.452 115.125 115.700 -0.206 0.000 2.359 136 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 136 S C 2.079 176.486 174.600 -0.321 0.000 1.035 136 S CA 1.859 59.914 58.200 -0.241 0.000 1.018 136 S CB -0.681 62.377 63.200 -0.236 0.000 0.876 136 S HN 0.687 nan 8.310 nan 0.000 0.448 137 T N 2.297 116.584 114.554 -0.445 0.000 2.720 137 T HA -0.086 4.263 4.350 -0.000 0.000 0.268 137 T C 2.119 176.651 174.700 -0.279 0.000 1.037 137 T CA 1.331 62.986 62.100 -0.741 0.000 1.144 137 T CB -0.520 67.998 68.868 -0.584 0.000 0.864 137 T HN 0.472 nan 8.240 nan 0.000 0.444 138 A N 0.911 123.650 122.820 -0.135 0.000 1.877 138 A HA -0.026 4.293 4.320 -0.000 0.000 0.216 138 A C 2.186 179.771 177.584 0.003 0.000 1.186 138 A CA 1.219 53.245 52.037 -0.019 0.000 0.620 138 A CB -0.733 18.260 19.000 -0.013 0.000 0.822 138 A HN 0.375 nan 8.150 nan 0.000 0.443 139 I N 0.372 120.901 120.570 -0.068 0.000 2.127 139 I HA -0.191 3.979 4.170 -0.000 0.000 0.241 139 I C 2.694 178.833 176.117 0.037 0.000 1.075 139 I CA 1.568 62.828 61.300 -0.067 0.000 1.334 139 I CB -1.070 36.778 38.000 -0.254 0.000 1.040 139 I HN 0.309 nan 8.210 nan 0.000 0.405 140 G N -0.302 108.541 108.800 0.070 0.000 2.446 140 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.217 140 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.217 140 G C 1.815 176.902 174.900 0.311 0.000 1.168 140 G CA 1.055 46.300 45.100 0.242 0.000 0.771 140 G HN 0.551 nan 8.290 nan 0.000 0.551 141 A N 0.262 123.320 122.820 0.396 0.000 1.865 141 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 141 A C 2.348 180.013 177.584 0.135 0.000 1.191 141 A CA 2.464 54.659 52.037 0.264 0.000 0.623 141 A CB -0.654 18.509 19.000 0.272 0.000 0.826 141 A HN 0.414 nan 8.150 nan 0.000 0.444 142 Q N -0.263 119.608 119.800 0.119 0.000 2.050 142 Q HA -0.042 4.298 4.340 -0.000 0.000 0.202 142 Q C 2.006 178.054 176.000 0.080 0.000 0.980 142 Q CA 2.303 58.159 55.803 0.087 0.000 0.840 142 Q CB -1.141 27.646 28.738 0.082 0.000 0.898 142 Q HN 0.520 nan 8.270 nan 0.000 0.424 143 G N 0.039 108.895 108.800 0.093 0.000 2.476 143 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 143 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 143 G C 1.485 176.428 174.900 0.072 0.000 1.164 143 G CA 1.430 46.583 45.100 0.089 0.000 0.768 143 G HN 0.559 nan 8.290 nan 0.000 0.560 144 A N 0.839 123.698 122.820 0.066 0.000 1.858 144 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 144 A C 2.390 179.989 177.584 0.025 0.000 1.190 144 A CA 1.417 53.474 52.037 0.034 0.000 0.617 144 A CB -0.445 18.556 19.000 0.001 0.000 0.827 144 A HN 0.375 nan 8.150 nan 0.000 0.443 145 I N -0.302 120.286 120.570 0.030 0.000 2.700 145 I HA -0.198 3.972 4.170 -0.000 0.000 0.261 145 I C 1.640 177.773 176.117 0.027 0.000 1.219 145 I CA 1.169 62.484 61.300 0.025 0.000 1.463 145 I CB -0.228 37.791 38.000 0.032 0.000 1.092 145 I HN 0.423 nan 8.210 nan 0.000 0.452 146 E N 0.097 120.318 120.200 0.035 0.000 2.465 146 E HA 0.157 4.507 4.350 -0.000 0.000 0.195 146 E C 1.289 177.906 176.600 0.028 0.000 1.028 146 E CA 0.477 56.896 56.400 0.031 0.000 0.899 146 E CB 0.663 30.384 29.700 0.036 0.000 1.032 146 E HN 0.553 nan 8.360 nan 0.000 0.468 147 G N 1.137 109.953 108.800 0.027 0.000 2.255 147 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.196 147 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.196 147 G C 0.308 175.227 174.900 0.032 0.000 0.998 147 G CA -0.560 44.554 45.100 0.023 0.000 0.656 147 G HN 0.159 nan 8.290 nan 0.000 0.490 148 L N 1.271 122.523 121.223 0.048 0.000 2.615 148 L HA 0.068 4.408 4.340 -0.000 0.000 0.284 148 L C 2.011 178.906 176.870 0.041 0.000 1.237 148 L CA 0.901 55.776 54.840 0.059 0.000 0.905 148 L CB 0.712 42.815 42.059 0.073 0.000 1.149 148 L HN 0.335 nan 8.230 nan 0.000 0.499 149 K N 2.937 123.363 120.400 0.042 0.000 2.025 149 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 149 K C 0.075 176.693 176.600 0.030 0.000 1.049 149 K CA 1.271 57.576 56.287 0.030 0.000 0.933 149 K CB 0.345 32.863 32.500 0.029 0.000 0.714 149 K HN 0.786 nan 8.250 nan 0.000 0.438 150 E N -0.428 119.799 120.200 0.044 0.000 2.375 150 E HA 0.339 4.689 4.350 -0.000 0.000 0.280 150 E C -1.197 175.442 176.600 0.065 0.000 0.972 150 E CA -0.770 55.656 56.400 0.044 0.000 0.782 150 E CB 1.358 31.083 29.700 0.042 0.000 1.229 150 E HN 0.000 nan 8.360 nan 0.000 0.439 151 I N 1.578 122.187 120.570 0.065 0.000 2.436 151 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 151 I C -0.598 175.582 176.117 0.105 0.000 1.010 151 I CA -0.954 60.403 61.300 0.094 0.000 1.098 151 I CB 1.828 39.890 38.000 0.104 0.000 1.266 151 I HN 0.371 nan 8.210 nan 0.000 0.434 152 K N 7.195 127.689 120.400 0.155 0.000 2.357 152 K HA 0.434 4.753 4.320 -0.000 0.000 0.251 152 K C -0.740 176.034 176.600 0.290 0.000 1.069 152 K CA -0.492 55.919 56.287 0.206 0.000 0.994 152 K CB 1.507 34.198 32.500 0.317 0.000 1.411 152 K HN 0.495 nan 8.250 nan 0.000 0.450 153 L N 3.328 124.635 121.223 0.139 0.000 2.331 153 L HA 0.375 4.715 4.340 -0.000 0.000 0.278 153 L C -1.136 175.764 176.870 0.050 0.000 1.106 153 L CA -0.351 54.574 54.840 0.141 0.000 0.824 153 L CB 0.282 42.384 42.059 0.072 0.000 1.142 153 L HN 0.353 nan 8.230 nan 0.000 0.443 154 F N 4.584 124.557 119.950 0.039 0.000 2.493 154 F HA 0.503 5.030 4.527 -0.000 0.000 0.329 154 F C 0.106 175.895 175.800 -0.020 0.000 1.126 154 F CA -0.622 57.394 58.000 0.026 0.000 0.937 154 F CB 1.574 40.595 39.000 0.035 0.000 1.146 154 F HN 0.443 nan 8.300 nan 0.000 0.442 155 N N 3.007 121.785 118.700 0.130 0.000 2.371 155 N HA 0.274 5.014 4.740 -0.000 0.000 0.280 155 N C -0.875 174.802 175.510 0.278 0.000 1.084 155 N CA -0.707 52.417 53.050 0.124 0.000 0.892 155 N CB 2.432 40.937 38.487 0.031 0.000 1.653 155 N HN 0.769 nan 8.380 nan 0.000 0.480 156 R N 1.717 122.332 120.500 0.191 0.000 2.840 156 R HA 0.287 4.627 4.340 -0.000 0.000 0.282 156 R C -0.062 176.381 176.300 0.238 0.000 1.133 156 R CA -0.294 55.903 56.100 0.161 0.000 1.208 156 R CB 0.510 30.851 30.300 0.069 0.000 1.160 156 R HN 0.308 nan 8.270 nan 0.000 0.576 157 R N 1.920 122.430 120.500 0.016 0.000 4.164 157 R HA 0.053 4.393 4.340 -0.000 0.000 0.195 157 R C -0.822 175.486 176.300 0.013 0.000 1.712 157 R CA 0.036 56.057 56.100 -0.132 0.000 1.457 157 R CB -0.808 29.334 30.300 -0.262 0.000 1.387 157 R HN 0.753 nan 8.270 nan 0.000 0.785 158 D N -1.098 119.392 120.400 0.151 0.000 2.726 158 D HA -0.004 4.636 4.640 -0.000 0.000 0.241 158 D C 0.880 177.273 176.300 0.155 0.000 1.150 158 D CA -0.535 53.554 54.000 0.149 0.000 1.089 158 D CB 0.052 40.977 40.800 0.208 0.000 1.260 158 D HN 0.027 nan 8.370 nan 0.000 0.637 159 E N -0.428 119.831 120.200 0.097 0.000 2.511 159 E HA -0.031 4.319 4.350 -0.000 0.000 0.196 159 E C 0.618 177.103 176.600 -0.193 0.000 1.066 159 E CA 0.385 56.737 56.400 -0.080 0.000 0.871 159 E CB -0.523 29.048 29.700 -0.215 0.000 0.863 159 E HN 0.448 nan 8.360 nan 0.000 0.520 160 F N -0.979 119.014 119.950 0.071 0.000 2.717 160 F HA 0.226 4.753 4.527 -0.000 0.000 0.297 160 F C 1.627 177.457 175.800 0.051 0.000 1.113 160 F CA -0.542 57.482 58.000 0.041 0.000 1.319 160 F CB -0.083 38.922 39.000 0.009 0.000 1.097 160 F HN -0.074 nan 8.300 nan 0.000 0.595 161 F N 1.709 121.749 119.950 0.150 0.000 2.126 161 F HA -0.258 4.268 4.527 -0.000 0.000 0.299 161 F C 2.054 177.890 175.800 0.060 0.000 1.096 161 F CA 1.878 59.928 58.000 0.084 0.000 1.255 161 F CB -0.192 38.837 39.000 0.049 0.000 0.997 161 F HN -0.108 nan 8.300 nan 0.000 0.479 162 D N -0.142 120.376 120.400 0.196 0.000 2.183 162 D HA -0.126 4.514 4.640 -0.000 0.000 0.203 162 D C 2.150 178.473 176.300 0.038 0.000 0.969 162 D CA 1.034 55.097 54.000 0.105 0.000 0.842 162 D CB -0.243 40.612 40.800 0.091 0.000 0.957 162 D HN 0.323 nan 8.370 nan 0.000 0.484 163 K N 0.783 121.209 120.400 0.043 0.000 2.097 163 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 163 K C 2.138 178.775 176.600 0.062 0.000 1.050 163 K CA 1.004 57.322 56.287 0.052 0.000 0.938 163 K CB -0.032 32.508 32.500 0.067 0.000 0.718 163 K HN -0.003 nan 8.250 nan 0.000 0.442 164 A N 1.650 124.469 122.820 -0.002 0.000 1.873 164 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 164 A C 2.128 179.704 177.584 -0.014 0.000 1.193 164 A CA 1.495 53.508 52.037 -0.040 0.000 0.629 164 A CB -0.859 17.987 19.000 -0.257 0.000 0.826 164 A HN 0.171 nan 8.150 nan 0.000 0.447 165 L N -0.865 120.291 121.223 -0.111 0.000 1.990 165 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 165 L C 3.148 180.015 176.870 -0.005 0.000 1.072 165 L CA 1.436 56.233 54.840 -0.071 0.000 0.755 165 L CB -0.783 41.249 42.059 -0.046 0.000 0.889 165 L HN 0.464 nan 8.230 nan 0.000 0.432 166 A N -0.204 122.634 122.820 0.029 0.000 1.883 166 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 166 A C 2.193 179.812 177.584 0.059 0.000 1.186 166 A CA 1.772 53.833 52.037 0.039 0.000 0.624 166 A CB -0.920 18.111 19.000 0.051 0.000 0.822 166 A HN 0.411 nan 8.150 nan 0.000 0.444 167 F N 1.157 121.086 119.950 -0.035 0.000 2.095 167 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 167 F C 2.526 178.306 175.800 -0.035 0.000 1.104 167 F CA 1.276 59.259 58.000 -0.028 0.000 1.232 167 F CB -0.655 38.328 39.000 -0.028 0.000 0.987 167 F HN 0.253 nan 8.300 nan 0.000 0.475 168 A N 0.110 122.884 122.820 -0.077 0.000 1.908 168 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 168 A C 2.232 179.707 177.584 -0.181 0.000 1.181 168 A CA 1.802 53.739 52.037 -0.168 0.000 0.627 168 A CB -0.858 18.101 19.000 -0.068 0.000 0.818 168 A HN 0.551 nan 8.150 nan 0.000 0.445 169 Q N -0.448 119.284 119.800 -0.114 0.000 1.993 169 Q HA -0.171 4.168 4.340 -0.000 0.000 0.202 169 Q C 2.407 178.335 176.000 -0.119 0.000 0.984 169 Q CA 1.658 57.407 55.803 -0.091 0.000 0.837 169 Q CB -0.357 28.352 28.738 -0.049 0.000 0.902 169 Q HN 0.702 nan 8.270 nan 0.000 0.423 170 R N -0.179 120.242 120.500 -0.132 0.000 2.094 170 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 170 R C 2.429 178.619 176.300 -0.184 0.000 1.137 170 R CA 1.699 57.720 56.100 -0.130 0.000 0.943 170 R CB -0.766 29.472 30.300 -0.102 0.000 0.850 170 R HN 0.106 nan 8.270 nan 0.000 0.433 171 V N 2.115 121.831 119.914 -0.330 0.000 2.287 171 V HA -0.264 3.855 4.120 -0.000 0.000 0.248 171 V C 1.919 177.900 176.094 -0.189 0.000 1.053 171 V CA 1.851 63.956 62.300 -0.325 0.000 1.027 171 V CB -0.589 30.906 31.823 -0.546 0.000 0.646 171 V HN 0.363 nan 8.190 nan 0.000 0.447 172 N N 0.109 118.708 118.700 -0.168 0.000 2.223 172 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 172 N C 1.739 177.202 175.510 -0.077 0.000 1.016 172 N CA 1.244 54.231 53.050 -0.104 0.000 0.863 172 N CB -0.180 38.254 38.487 -0.089 0.000 0.983 172 N HN 0.631 nan 8.380 nan 0.000 0.429 173 E N -0.099 120.053 120.200 -0.079 0.000 2.481 173 E HA 0.028 4.378 4.350 -0.000 0.000 0.195 173 E C 0.176 176.747 176.600 -0.050 0.000 1.047 173 E CA 0.361 56.728 56.400 -0.056 0.000 0.867 173 E CB 0.050 29.720 29.700 -0.050 0.000 0.858 173 E HN 0.406 nan 8.360 nan 0.000 0.513 174 N N -0.292 118.372 118.700 -0.060 0.000 2.184 174 N HA 0.012 4.752 4.740 -0.000 0.000 0.234 174 N C -0.722 174.762 175.510 -0.043 0.000 1.282 174 N CA 0.081 53.103 53.050 -0.046 0.000 0.877 174 N CB 1.533 39.993 38.487 -0.045 0.000 1.184 174 N HN 0.008 nan 8.380 nan 0.000 0.510 175 T N -3.934 110.591 114.554 -0.049 0.000 2.841 175 T HA 0.322 4.671 4.350 -0.000 0.000 0.296 175 T C -0.643 174.037 174.700 -0.034 0.000 1.166 175 T CA -0.706 61.370 62.100 -0.039 0.000 1.007 175 T CB 1.824 70.664 68.868 -0.048 0.000 1.253 175 T HN -0.262 nan 8.240 nan 0.000 0.511 176 D N 0.001 120.388 120.400 -0.022 0.000 2.339 176 D HA 0.135 4.775 4.640 -0.000 0.000 0.217 176 D C 0.520 176.810 176.300 -0.017 0.000 1.050 176 D CA 0.063 54.053 54.000 -0.018 0.000 0.856 176 D CB 0.065 40.859 40.800 -0.010 0.000 0.922 176 D HN 0.595 nan 8.370 nan 0.000 0.518 177 C N 2.002 121.289 119.300 -0.022 0.000 2.435 177 C HA 0.387 4.847 4.460 -0.000 0.000 0.375 177 C C 0.510 175.482 174.990 -0.031 0.000 1.281 177 C CA -0.701 58.307 59.018 -0.017 0.000 1.963 177 C CB -0.298 27.434 27.740 -0.014 0.000 2.490 177 C HN 0.101 nan 8.230 nan 0.000 0.557 178 V N 6.280 126.183 119.914 -0.017 0.000 2.407 178 V HA 0.698 4.818 4.120 -0.000 0.000 0.278 178 V C -0.169 175.914 176.094 -0.019 0.000 1.037 178 V CA -0.290 61.996 62.300 -0.022 0.000 0.900 178 V CB 0.842 32.659 31.823 -0.010 0.000 0.983 178 V HN 0.669 nan 8.190 nan 0.000 0.459 179 V N 4.665 124.553 119.914 -0.042 0.000 2.513 179 V HA 0.770 4.890 4.120 -0.000 0.000 0.299 179 V C 0.402 176.475 176.094 -0.035 0.000 1.035 179 V CA 0.017 62.296 62.300 -0.035 0.000 0.889 179 V CB 1.892 33.665 31.823 -0.084 0.000 0.988 179 V HN 1.162 nan 8.190 nan 0.000 0.440 180 T N 1.070 115.610 114.554 -0.023 0.000 2.893 180 T HA 0.799 5.149 4.350 -0.000 0.000 0.293 180 T C -0.896 173.745 174.700 -0.099 0.000 1.027 180 T CA -0.763 61.304 62.100 -0.054 0.000 0.988 180 T CB 1.838 70.681 68.868 -0.042 0.000 1.043 180 T HN 0.312 nan 8.240 nan 0.000 0.461 181 V N 2.331 122.156 119.914 -0.149 0.000 2.495 181 V HA 0.697 4.816 4.120 -0.000 0.000 0.298 181 V C -0.088 175.838 176.094 -0.280 0.000 1.031 181 V CA -0.550 61.603 62.300 -0.245 0.000 0.871 181 V CB 1.772 33.405 31.823 -0.317 0.000 0.988 181 V HN 1.170 nan 8.190 nan 0.000 0.432 182 T N 2.683 116.963 114.554 -0.457 0.000 2.886 182 T HA 0.273 4.623 4.350 -0.000 0.000 0.292 182 T C -0.749 173.843 174.700 -0.181 0.000 1.012 182 T CA -0.465 61.370 62.100 -0.441 0.000 0.982 182 T CB 1.633 69.887 68.868 -1.022 0.000 1.018 182 T HN 0.801 nan 8.240 nan 0.000 0.451 183 D N 2.116 122.604 120.400 0.147 0.000 2.450 183 D HA -0.037 4.603 4.640 -0.000 0.000 0.247 183 D C 0.993 177.403 176.300 0.184 0.000 1.162 183 D CA -0.555 53.593 54.000 0.247 0.000 0.879 183 D CB 0.825 41.671 40.800 0.078 0.000 1.163 183 D HN 0.322 nan 8.370 nan 0.000 0.472 184 L N 4.323 125.656 121.223 0.183 0.000 2.642 184 L HA 0.000 4.340 4.340 -0.000 0.000 0.236 184 L C 1.830 178.700 176.870 -0.001 0.000 1.169 184 L CA 1.464 56.360 54.840 0.094 0.000 0.851 184 L CB -0.775 41.269 42.059 -0.024 0.000 0.968 184 L HN 0.551 nan 8.230 nan 0.000 0.453 185 A N -1.756 121.088 122.820 0.039 0.000 2.021 185 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 185 A C 1.299 178.914 177.584 0.051 0.000 1.163 185 A CA 0.456 52.503 52.037 0.016 0.000 0.676 185 A CB -0.380 18.619 19.000 -0.002 0.000 0.818 185 A HN 0.398 nan 8.150 nan 0.000 0.453 186 D N 0.387 120.850 120.400 0.104 0.000 2.541 186 D HA 0.090 4.730 4.640 -0.000 0.000 0.231 186 D C 1.086 177.508 176.300 0.203 0.000 1.163 186 D CA 0.038 54.122 54.000 0.140 0.000 1.077 186 D CB 0.477 41.372 40.800 0.158 0.000 1.110 186 D HN 0.266 nan 8.370 nan 0.000 0.499 187 Q N 1.774 121.659 119.800 0.141 0.000 2.297 187 Q HA -0.216 4.124 4.340 -0.000 0.000 0.208 187 Q C 1.401 177.524 176.000 0.204 0.000 0.981 187 Q CA 1.602 57.508 55.803 0.172 0.000 0.876 187 Q CB 0.192 28.996 28.738 0.109 0.000 0.921 187 Q HN 0.465 nan 8.270 nan 0.000 0.446 188 Q N -0.774 119.124 119.800 0.163 0.000 2.020 188 Q HA 0.049 4.389 4.340 -0.000 0.000 0.198 188 Q C 2.022 178.129 176.000 0.179 0.000 0.974 188 Q CA 1.685 57.570 55.803 0.137 0.000 0.829 188 Q CB -0.652 28.147 28.738 0.102 0.000 0.894 188 Q HN 0.421 nan 8.270 nan 0.000 0.433 189 A N -0.197 122.769 122.820 0.244 0.000 2.070 189 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 189 A C 1.784 179.653 177.584 0.474 0.000 1.159 189 A CA 0.888 53.119 52.037 0.323 0.000 0.656 189 A CB -0.594 18.600 19.000 0.323 0.000 0.800 189 A HN 0.371 nan 8.150 nan 0.000 0.453 190 F N 0.799 120.861 119.950 0.187 0.000 2.074 190 F HA 0.090 4.617 4.527 -0.000 0.000 0.293 190 F C 2.570 178.281 175.800 -0.149 0.000 1.116 190 F CA 0.784 58.657 58.000 -0.211 0.000 1.212 190 F CB -0.921 37.924 39.000 -0.258 0.000 0.998 190 F HN 0.236 nan 8.300 nan 0.000 0.471 191 A N 0.244 123.025 122.820 -0.064 0.000 1.903 191 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 191 A C 2.114 179.631 177.584 -0.112 0.000 1.191 191 A CA 2.248 54.193 52.037 -0.153 0.000 0.638 191 A CB -1.079 17.906 19.000 -0.025 0.000 0.823 191 A HN 0.597 nan 8.150 nan 0.000 0.451 192 E N -0.417 119.775 120.200 -0.012 0.000 2.110 192 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 192 E C 2.352 178.957 176.600 0.009 0.000 0.988 192 E CA 0.861 57.270 56.400 0.015 0.000 0.804 192 E CB -0.320 29.417 29.700 0.061 0.000 0.745 192 E HN 0.641 nan 8.360 nan 0.000 0.458 193 A N 1.430 124.264 122.820 0.023 0.000 1.865 193 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 193 A C 2.226 179.765 177.584 -0.075 0.000 1.191 193 A CA 1.216 53.280 52.037 0.045 0.000 0.623 193 A CB -0.824 18.271 19.000 0.159 0.000 0.826 193 A HN 0.148 nan 8.150 nan 0.000 0.444 194 L N -0.771 120.287 121.223 -0.276 0.000 2.079 194 L HA -0.246 4.093 4.340 -0.000 0.000 0.210 194 L C 3.085 179.947 176.870 -0.013 0.000 1.081 194 L CA 1.106 55.790 54.840 -0.261 0.000 0.752 194 L CB -0.499 41.264 42.059 -0.493 0.000 0.896 194 L HN 0.476 nan 8.230 nan 0.000 0.433 195 A N -0.301 122.517 122.820 -0.003 0.000 1.933 195 A HA -0.194 4.125 4.320 -0.000 0.000 0.218 195 A C 2.357 179.960 177.584 0.031 0.000 1.175 195 A CA 1.925 53.996 52.037 0.057 0.000 0.628 195 A CB -0.530 18.463 19.000 -0.012 0.000 0.814 195 A HN 0.520 nan 8.150 nan 0.000 0.444 196 S N -1.069 114.652 115.700 0.035 0.000 2.575 196 S HA 0.581 5.051 4.470 -0.000 0.000 0.215 196 S C 0.649 175.295 174.600 0.077 0.000 0.966 196 S CA 0.251 58.472 58.200 0.034 0.000 0.911 196 S CB -0.401 62.820 63.200 0.035 0.000 0.780 196 S HN 0.800 nan 8.310 nan 0.000 0.514 197 A N 1.121 124.013 122.820 0.120 0.000 2.310 197 A HA 0.532 4.852 4.320 -0.000 0.000 0.299 197 A C 0.535 178.216 177.584 0.163 0.000 1.147 197 A CA -0.592 51.511 52.037 0.110 0.000 0.818 197 A CB 0.558 19.581 19.000 0.039 0.000 1.096 197 A HN 0.300 nan 8.150 nan 0.000 0.495 198 D N 0.865 121.354 120.400 0.148 0.000 2.301 198 D HA 0.150 4.790 4.640 -0.000 0.000 0.206 198 D C 0.028 176.404 176.300 0.127 0.000 0.979 198 D CA 1.262 55.384 54.000 0.203 0.000 0.874 198 D CB 0.355 41.311 40.800 0.260 0.000 0.968 198 D HN 0.560 nan 8.370 nan 0.000 0.510 199 I N 1.182 121.782 120.570 0.051 0.000 2.533 199 I HA 0.237 4.406 4.170 -0.000 0.000 0.290 199 I C -1.188 174.900 176.117 -0.049 0.000 1.056 199 I CA -1.072 60.190 61.300 -0.062 0.000 1.057 199 I CB 2.877 40.829 38.000 -0.079 0.000 1.240 199 I HN -0.259 nan 8.210 nan 0.000 0.423 200 L N 5.524 126.695 121.223 -0.087 0.000 2.298 200 L HA 0.648 4.987 4.340 -0.000 0.000 0.284 200 L C -0.743 176.105 176.870 -0.037 0.000 1.013 200 L CA 0.395 55.195 54.840 -0.067 0.000 0.824 200 L CB 1.536 43.528 42.059 -0.111 0.000 1.221 200 L HN 0.579 nan 8.230 nan 0.000 0.418 201 T N 3.947 118.499 114.554 -0.003 0.000 2.809 201 T HA 0.339 4.688 4.350 -0.000 0.000 0.284 201 T C -0.643 174.050 174.700 -0.011 0.000 0.992 201 T CA -0.398 61.705 62.100 0.005 0.000 0.957 201 T CB 0.835 69.704 68.868 0.001 0.000 0.942 201 T HN 0.590 nan 8.240 nan 0.000 0.439 202 N N 1.915 120.607 118.700 -0.013 0.000 2.439 202 N HA 0.462 5.202 4.740 -0.000 0.000 0.249 202 N C 0.789 176.261 175.510 -0.064 0.000 1.003 202 N CA -0.429 52.603 53.050 -0.030 0.000 0.942 202 N CB 0.780 39.254 38.487 -0.022 0.000 1.115 202 N HN 0.756 nan 8.380 nan 0.000 0.505 203 G N 1.729 110.473 108.800 -0.094 0.000 3.651 203 G HA2 0.052 4.012 3.960 -0.000 0.000 0.279 203 G HA3 0.052 4.012 3.960 -0.000 0.000 0.279 203 G C 0.399 175.216 174.900 -0.139 0.000 1.024 203 G CA 0.007 45.030 45.100 -0.129 0.000 0.813 203 G HN 0.644 nan 8.290 nan 0.000 0.518 204 T N -2.860 111.621 114.554 -0.122 0.000 2.849 204 T HA 0.382 4.731 4.350 -0.000 0.000 0.276 204 T C 1.122 175.751 174.700 -0.118 0.000 0.971 204 T CA -0.488 61.524 62.100 -0.147 0.000 0.949 204 T CB 1.872 70.663 68.868 -0.129 0.000 1.093 204 T HN -0.033 nan 8.240 nan 0.000 0.545 205 K N -0.215 120.113 120.400 -0.120 0.000 2.365 205 K HA 0.176 4.496 4.320 -0.000 0.000 0.197 205 K C 0.322 176.874 176.600 -0.080 0.000 1.042 205 K CA 0.022 56.253 56.287 -0.093 0.000 0.987 205 K CB -0.088 32.363 32.500 -0.082 0.000 0.779 205 K HN 0.405 nan 8.250 nan 0.000 0.484 206 V N 2.021 121.889 119.914 -0.076 0.000 2.644 206 V HA 0.081 4.201 4.120 -0.000 0.000 0.305 206 V C 0.876 176.933 176.094 -0.062 0.000 1.053 206 V CA 0.857 63.119 62.300 -0.063 0.000 1.186 206 V CB -0.392 31.396 31.823 -0.058 0.000 0.895 206 V HN 0.678 nan 8.190 nan 0.000 0.490 210 P HA 0.154 nan 4.420 nan 0.000 0.257 210 P C -0.059 177.220 177.300 -0.035 0.000 1.241 210 P CA 0.246 63.324 63.100 -0.037 0.000 0.816 210 P CB 0.413 32.097 31.700 -0.027 0.000 1.150 211 L N 0.978 122.179 121.223 -0.037 0.000 2.912 211 L HA 0.129 4.468 4.340 -0.000 0.000 0.246 211 L C 1.314 178.159 176.870 -0.041 0.000 1.371 211 L CA -0.073 54.746 54.840 -0.035 0.000 1.196 211 L CB -0.822 41.217 42.059 -0.033 0.000 1.596 211 L HN -0.027 nan 8.230 nan 0.000 0.429 212 E N -0.209 119.966 120.200 -0.042 0.000 2.106 212 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 212 E C 0.591 177.168 176.600 -0.039 0.000 0.984 212 E CA 0.667 57.039 56.400 -0.047 0.000 0.806 212 E CB -0.050 29.623 29.700 -0.045 0.000 0.750 212 E HN 0.492 nan 8.360 nan 0.000 0.458 213 N N 2.099 120.779 118.700 -0.032 0.000 3.105 213 N HA 0.021 4.760 4.740 -0.000 0.000 0.309 213 N C -0.646 174.849 175.510 -0.026 0.000 1.291 213 N CA 0.488 53.522 53.050 -0.027 0.000 1.153 213 N CB 0.001 38.475 38.487 -0.022 0.000 1.447 213 N HN 0.313 nan 8.380 nan 0.000 0.555 214 E N -0.393 119.789 120.200 -0.030 0.000 2.380 214 E HA 0.308 4.658 4.350 -0.000 0.000 0.281 214 E C -1.833 174.749 176.600 -0.030 0.000 0.999 214 E CA -0.523 55.860 56.400 -0.027 0.000 0.800 214 E CB 1.596 31.279 29.700 -0.028 0.000 1.228 214 E HN 0.052 nan 8.360 nan 0.000 0.436 215 S N 3.367 119.052 115.700 -0.024 0.000 2.540 215 S HA 0.346 4.815 4.470 -0.000 0.000 0.275 215 S C 0.249 174.841 174.600 -0.013 0.000 1.123 215 S CA -0.657 57.531 58.200 -0.020 0.000 0.907 215 S CB 1.196 64.387 63.200 -0.015 0.000 1.081 215 S HN 0.612 nan 8.310 nan 0.000 0.476 216 L N 3.103 124.318 121.223 -0.013 0.000 2.622 216 L HA 0.214 4.554 4.340 -0.000 0.000 0.233 216 L C 0.623 177.520 176.870 0.045 0.000 1.156 216 L CA 0.329 55.153 54.840 -0.027 0.000 0.866 216 L CB 0.220 42.244 42.059 -0.058 0.000 0.980 216 L HN 0.475 nan 8.230 nan 0.000 0.448 217 V N -0.374 119.591 119.914 0.085 0.000 2.334 217 V HA 0.172 4.291 4.120 -0.000 0.000 0.281 217 V C 0.856 176.997 176.094 0.078 0.000 1.016 217 V CA -0.444 61.946 62.300 0.151 0.000 0.832 217 V CB 1.227 33.100 31.823 0.083 0.000 0.999 217 V HN 0.280 nan 8.190 nan 0.000 0.439 218 N N 4.008 122.766 118.700 0.096 0.000 2.007 218 N HA -0.133 4.606 4.740 -0.000 0.000 0.197 218 N C 0.009 175.536 175.510 0.028 0.000 1.050 218 N CA 1.819 54.900 53.050 0.052 0.000 0.856 218 N CB 0.128 38.652 38.487 0.062 0.000 1.050 218 N HN 0.810 nan 8.380 nan 0.000 0.423 219 D N -1.460 118.954 120.400 0.023 0.000 2.738 219 D HA 0.300 4.940 4.640 -0.000 0.000 0.237 219 D C 0.548 176.841 176.300 -0.012 0.000 1.123 219 D CA -0.510 53.492 54.000 0.004 0.000 0.856 219 D CB 1.649 42.452 40.800 0.005 0.000 1.552 219 D HN -0.045 nan 8.370 nan 0.000 0.480 220 I N 1.531 122.091 120.570 -0.017 0.000 2.502 220 I HA -0.238 3.932 4.170 -0.000 0.000 0.258 220 I C 1.976 178.075 176.117 -0.030 0.000 1.172 220 I CA 1.170 62.452 61.300 -0.029 0.000 1.430 220 I CB -0.309 37.676 38.000 -0.024 0.000 1.086 220 I HN 0.406 nan 8.210 nan 0.000 0.440 221 S N 0.584 116.272 115.700 -0.020 0.000 2.507 221 S HA -0.072 4.397 4.470 -0.000 0.000 0.235 221 S C 1.707 176.292 174.600 -0.024 0.000 0.988 221 S CA 0.546 58.737 58.200 -0.015 0.000 0.944 221 S CB -0.279 62.917 63.200 -0.007 0.000 0.762 221 S HN 0.303 nan 8.310 nan 0.000 0.526 222 L N 0.757 121.952 121.223 -0.047 0.000 2.240 222 L HA 0.364 4.704 4.340 -0.000 0.000 0.211 222 L C 0.912 177.716 176.870 -0.110 0.000 1.106 222 L CA 0.887 55.674 54.840 -0.088 0.000 0.793 222 L CB -0.640 41.342 42.059 -0.130 0.000 0.927 222 L HN 0.374 nan 8.230 nan 0.000 0.446 223 L N -0.423 120.735 121.223 -0.109 0.000 2.399 223 L HA 0.327 4.667 4.340 -0.000 0.000 0.265 223 L C -0.057 176.760 176.870 -0.089 0.000 1.089 223 L CA -0.632 54.107 54.840 -0.169 0.000 0.802 223 L CB 0.794 42.751 42.059 -0.170 0.000 1.180 223 L HN 0.224 nan 8.230 nan 0.000 0.454 224 H N -0.820 118.216 119.070 -0.057 0.000 2.821 224 H HA 0.553 5.109 4.556 -0.000 0.000 0.373 224 H C -2.932 172.381 175.328 -0.025 0.000 1.165 224 H CA -2.701 53.325 56.048 -0.037 0.000 1.154 224 H CB 1.536 31.277 29.762 -0.034 0.000 1.765 224 H HN 0.253 nan 8.280 nan 0.000 0.549 225 P HA 0.035 nan 4.420 nan 0.000 0.271 225 P C 1.144 178.525 177.300 0.135 0.000 1.238 225 P CA 1.981 65.126 63.100 0.074 0.000 0.794 225 P CB 0.260 31.998 31.700 0.063 0.000 0.959 226 G N -0.711 108.139 108.800 0.082 0.000 2.507 226 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.240 226 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.240 226 G C 0.115 175.078 174.900 0.105 0.000 1.119 226 G CA 0.358 45.525 45.100 0.112 0.000 0.664 226 G HN 0.669 nan 8.290 nan 0.000 0.516 227 L N 1.146 122.392 121.223 0.039 0.000 2.543 227 L HA 0.548 4.888 4.340 -0.000 0.000 0.285 227 L C 0.348 177.162 176.870 -0.094 0.000 1.236 227 L CA 0.036 54.813 54.840 -0.106 0.000 0.871 227 L CB 0.664 42.408 42.059 -0.525 0.000 1.121 227 L HN 0.605 nan 8.230 nan 0.000 0.501 228 L N 5.990 127.140 121.223 -0.121 0.000 2.296 228 L HA 0.594 4.934 4.340 -0.000 0.000 0.286 228 L C -0.994 175.756 176.870 -0.201 0.000 1.023 228 L CA -0.141 54.574 54.840 -0.208 0.000 0.812 228 L CB 1.509 43.281 42.059 -0.479 0.000 1.223 228 L HN 0.401 nan 8.230 nan 0.000 0.421 229 V N 3.858 123.679 119.914 -0.156 0.000 2.409 229 V HA 0.613 4.733 4.120 -0.000 0.000 0.291 229 V C 0.033 176.073 176.094 -0.090 0.000 1.020 229 V CA -0.299 61.931 62.300 -0.116 0.000 0.848 229 V CB 1.786 33.549 31.823 -0.101 0.000 0.990 229 V HN 0.889 nan 8.190 nan 0.000 0.430 230 T N 1.010 115.536 114.554 -0.047 0.000 2.829 230 T HA 0.732 5.082 4.350 -0.000 0.000 0.280 230 T C -0.722 174.020 174.700 0.069 0.000 0.999 230 T CA -0.722 61.383 62.100 0.010 0.000 0.983 230 T CB 2.061 70.974 68.868 0.076 0.000 0.968 230 T HN 0.597 nan 8.240 nan 0.000 0.446 231 E N 1.629 121.867 120.200 0.063 0.000 2.171 231 E HA 0.478 4.828 4.350 -0.000 0.000 0.271 231 E C 0.063 176.725 176.600 0.103 0.000 0.916 231 E CA -0.778 55.653 56.400 0.052 0.000 0.774 231 E CB 0.872 30.573 29.700 0.002 0.000 1.128 231 E HN 0.733 nan 8.360 nan 0.000 0.403 232 C N 3.207 122.554 119.300 0.078 0.000 2.492 232 C HA 0.159 4.619 4.460 -0.000 0.000 0.279 232 C C 0.434 175.489 174.990 0.110 0.000 1.335 232 C CA -0.245 58.832 59.018 0.098 0.000 1.734 232 C CB -0.048 27.704 27.740 0.020 0.000 2.027 232 C HN 0.543 nan 8.230 nan 0.000 0.496 233 V N 2.276 122.208 119.914 0.030 0.000 2.557 233 V HA -0.082 4.037 4.120 -0.000 0.000 0.301 233 V C 0.425 176.509 176.094 -0.018 0.000 1.026 233 V CA 0.871 63.148 62.300 -0.038 0.000 1.137 233 V CB -0.413 31.356 31.823 -0.089 0.000 0.917 233 V HN 0.664 nan 8.190 nan 0.000 0.484 234 Y N 2.886 123.106 120.300 -0.133 0.000 2.641 234 Y HA 0.465 5.015 4.550 -0.000 0.000 0.248 234 Y C 0.377 176.124 175.900 -0.255 0.000 1.170 234 Y CA -1.101 56.830 58.100 -0.281 0.000 1.201 234 Y CB 0.184 38.459 38.460 -0.307 0.000 1.232 234 Y HN 0.641 nan 8.280 nan 0.000 0.537 235 N N 0.328 118.748 118.700 -0.465 0.000 2.621 235 N HA 0.313 5.053 4.740 -0.000 0.000 0.271 235 N C -3.585 171.797 175.510 -0.213 0.000 1.181 235 N CA -1.475 51.372 53.050 -0.339 0.000 0.805 235 N CB 1.877 40.072 38.487 -0.487 0.000 1.351 235 N HN -0.021 nan 8.380 nan 0.000 0.539 236 P HA 0.046 nan 4.420 nan 0.000 0.271 236 P C 0.353 177.609 177.300 -0.073 0.000 1.233 236 P CA 0.078 63.133 63.100 -0.074 0.000 0.789 236 P CB 0.627 32.298 31.700 -0.048 0.000 0.951 240 K N -0.341 120.028 120.400 -0.051 0.000 2.062 240 K HA 0.156 4.475 4.320 -0.000 0.000 0.205 240 K C 2.094 178.668 176.600 -0.043 0.000 1.051 240 K CA 0.989 57.250 56.287 -0.043 0.000 0.941 240 K CB -0.279 32.200 32.500 -0.035 0.000 0.719 240 K HN 0.544 nan 8.250 nan 0.000 0.440 241 L N 1.201 122.399 121.223 -0.042 0.000 1.989 241 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 241 L C 2.236 179.076 176.870 -0.050 0.000 1.071 241 L CA 1.434 56.250 54.840 -0.040 0.000 0.749 241 L CB -0.273 41.766 42.059 -0.034 0.000 0.890 241 L HN 0.326 nan 8.230 nan 0.000 0.431 242 L N -0.662 120.527 121.223 -0.058 0.000 2.131 242 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 242 L C 2.599 179.428 176.870 -0.067 0.000 1.092 242 L CA 1.233 56.032 54.840 -0.068 0.000 0.759 242 L CB -0.433 41.576 42.059 -0.083 0.000 0.903 242 L HN 0.478 nan 8.230 nan 0.000 0.435 243 Q N -0.127 119.635 119.800 -0.063 0.000 2.079 243 Q HA -0.235 4.104 4.340 -0.000 0.000 0.200 243 Q C 2.206 178.178 176.000 -0.047 0.000 0.974 243 Q CA 1.458 57.228 55.803 -0.055 0.000 0.840 243 Q CB 0.096 28.804 28.738 -0.050 0.000 0.898 243 Q HN 0.543 nan 8.270 nan 0.000 0.430 244 Q N -0.339 119.435 119.800 -0.045 0.000 2.119 244 Q HA -0.101 4.239 4.340 -0.000 0.000 0.201 244 Q C 2.095 178.066 176.000 -0.049 0.000 0.972 244 Q CA 1.138 56.916 55.803 -0.041 0.000 0.847 244 Q CB -0.161 28.554 28.738 -0.038 0.000 0.903 244 Q HN 0.453 nan 8.270 nan 0.000 0.433 245 A N 1.230 124.015 122.820 -0.058 0.000 1.917 245 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 245 A C 1.980 179.530 177.584 -0.056 0.000 1.182 245 A CA 1.743 53.740 52.037 -0.067 0.000 0.633 245 A CB -0.508 18.449 19.000 -0.072 0.000 0.819 245 A HN 0.380 nan 8.150 nan 0.000 0.448 246 Q N -0.792 118.979 119.800 -0.049 0.000 2.079 246 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 246 Q C 1.548 177.529 176.000 -0.032 0.000 0.974 246 Q CA 1.301 57.081 55.803 -0.039 0.000 0.840 246 Q CB -0.157 28.558 28.738 -0.039 0.000 0.898 246 Q HN 0.771 nan 8.270 nan 0.000 0.430 247 Q N -0.628 119.152 119.800 -0.032 0.000 2.408 247 Q HA 0.071 4.411 4.340 -0.000 0.000 0.214 247 Q C 0.457 176.442 176.000 -0.025 0.000 0.957 247 Q CA 0.377 56.165 55.803 -0.026 0.000 0.965 247 Q CB 0.332 29.055 28.738 -0.025 0.000 0.991 247 Q HN 0.261 nan 8.270 nan 0.000 0.505 248 A N -1.285 121.518 122.820 -0.030 0.000 2.716 248 A HA 0.461 4.781 4.320 -0.000 0.000 0.252 248 A C 1.116 178.686 177.584 -0.023 0.000 1.144 248 A CA 0.178 52.198 52.037 -0.029 0.000 0.995 248 A CB 0.315 19.287 19.000 -0.047 0.000 1.252 248 A HN 0.321 nan 8.150 nan 0.000 0.593 249 G N -0.741 108.047 108.800 -0.020 0.000 2.155 249 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 249 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 249 G C 0.397 175.288 174.900 -0.016 0.000 0.983 249 G CA 0.324 45.417 45.100 -0.011 0.000 0.676 249 G HN 0.847 nan 8.290 nan 0.000 0.528 250 C N 0.517 119.794 119.300 -0.038 0.000 2.644 250 C HA 0.531 4.991 4.460 -0.000 0.000 0.417 250 C C 1.154 176.119 174.990 -0.043 0.000 1.304 250 C CA -0.356 58.630 59.018 -0.054 0.000 2.035 250 C CB 0.763 28.448 27.740 -0.091 0.000 2.673 250 C HN 0.595 nan 8.230 nan 0.000 0.602 251 K N 1.411 121.789 120.400 -0.036 0.000 2.154 251 K HA 0.531 4.850 4.320 -0.000 0.000 0.264 251 K C 0.339 176.902 176.600 -0.062 0.000 1.008 251 K CA 0.032 56.301 56.287 -0.029 0.000 0.937 251 K CB 0.708 33.207 32.500 -0.002 0.000 1.002 251 K HN 0.925 nan 8.250 nan 0.000 0.469 252 T N -0.477 114.045 114.554 -0.054 0.000 2.841 252 T HA 0.585 4.934 4.350 -0.000 0.000 0.296 252 T C -0.916 173.749 174.700 -0.057 0.000 1.166 252 T CA -0.994 61.065 62.100 -0.068 0.000 1.007 252 T CB 0.959 69.790 68.868 -0.061 0.000 1.253 252 T HN 0.240 nan 8.240 nan 0.000 0.511 253 I N 2.742 123.273 120.570 -0.065 0.000 2.512 253 I HA 0.357 4.527 4.170 -0.000 0.000 0.287 253 I C -0.642 175.460 176.117 -0.025 0.000 1.069 253 I CA -0.664 60.605 61.300 -0.050 0.000 1.056 253 I CB 1.572 39.499 38.000 -0.122 0.000 1.229 253 I HN 0.976 nan 8.210 nan 0.000 0.429 254 D N 4.176 124.585 120.400 0.015 0.000 2.478 254 D HA 0.284 4.924 4.640 -0.000 0.000 0.269 254 D C 1.311 177.639 176.300 0.047 0.000 1.232 254 D CA -0.329 53.687 54.000 0.026 0.000 1.059 254 D CB 0.682 41.517 40.800 0.058 0.000 1.104 254 D HN 0.540 nan 8.370 nan 0.000 0.566 255 G N -1.478 107.340 108.800 0.030 0.000 2.408 255 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 255 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 255 G C 1.393 176.309 174.900 0.026 0.000 1.150 255 G CA 0.273 45.408 45.100 0.058 0.000 0.776 255 G HN 0.591 nan 8.290 nan 0.000 0.542 256 Y N 1.291 121.544 120.300 -0.077 0.000 2.274 256 Y HA -0.016 4.534 4.550 -0.000 0.000 0.290 256 Y C 2.511 178.310 175.900 -0.168 0.000 1.145 256 Y CA -0.469 57.455 58.100 -0.293 0.000 1.203 256 Y CB -0.111 38.150 38.460 -0.333 0.000 0.984 256 Y HN 0.280 nan 8.280 nan 0.000 0.533 260 L N -0.791 120.340 121.223 -0.153 0.000 2.046 260 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 260 L C 1.836 178.495 176.870 -0.351 0.000 1.077 260 L CA 2.335 57.050 54.840 -0.209 0.000 0.747 260 L CB -0.420 41.510 42.059 -0.216 0.000 0.896 260 L HN 0.445 nan 8.230 nan 0.000 0.432 261 W N -0.438 120.795 121.300 -0.111 0.000 2.584 261 W HA -0.118 4.542 4.660 -0.000 0.000 0.264 261 W C 2.796 179.208 176.519 -0.178 0.000 1.264 261 W CA 0.260 57.526 57.345 -0.132 0.000 1.306 261 W CB 0.037 29.454 29.460 -0.071 0.000 1.110 261 W HN 0.183 nan 8.180 nan 0.000 0.606 262 Q N 0.592 120.412 119.800 0.033 0.000 2.079 262 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 262 Q C 2.185 178.099 176.000 -0.144 0.000 0.974 262 Q CA 2.170 57.959 55.803 -0.024 0.000 0.840 262 Q CB -0.891 27.840 28.738 -0.011 0.000 0.898 262 Q HN 0.305 nan 8.270 nan 0.000 0.430 263 G N 0.395 109.039 108.800 -0.259 0.000 2.421 263 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.217 263 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.217 263 G C 1.556 176.012 174.900 -0.739 0.000 1.143 263 G CA 0.966 45.830 45.100 -0.394 0.000 0.784 263 G HN 0.514 nan 8.290 nan 0.000 0.541 264 A N 0.799 123.005 122.820 -1.022 0.000 1.902 264 A HA 0.006 4.325 4.320 -0.000 0.000 0.217 264 A C 2.147 179.578 177.584 -0.256 0.000 1.181 264 A CA 2.120 53.546 52.037 -1.019 0.000 0.623 264 A CB -0.361 18.307 19.000 -0.554 0.000 0.818 264 A HN 0.340 nan 8.150 nan 0.000 0.443 265 E N -0.000 120.107 120.200 -0.155 0.000 2.110 265 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 265 E C 2.242 178.676 176.600 -0.276 0.000 0.988 265 E CA 1.654 57.981 56.400 -0.122 0.000 0.804 265 E CB -0.211 29.436 29.700 -0.089 0.000 0.745 265 E HN 0.742 nan 8.360 nan 0.000 0.458 266 Q N -1.053 118.526 119.800 -0.368 0.000 2.049 266 Q HA -0.131 4.209 4.340 -0.000 0.000 0.198 266 Q C 2.067 177.711 176.000 -0.593 0.000 0.971 266 Q CA 1.211 56.571 55.803 -0.739 0.000 0.833 266 Q CB -0.302 28.007 28.738 -0.716 0.000 0.896 266 Q HN 0.318 nan 8.270 nan 0.000 0.434 267 F N 1.711 121.498 119.950 -0.270 0.000 2.063 267 F HA -0.304 4.223 4.527 -0.000 0.000 0.298 267 F C 2.267 178.051 175.800 -0.026 0.000 1.109 267 F CA 2.034 60.055 58.000 0.034 0.000 1.212 267 F CB -0.440 38.659 39.000 0.165 0.000 0.973 267 F HN -0.029 nan 8.300 nan 0.000 0.480 268 T N 1.401 116.019 114.554 0.107 0.000 2.788 268 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 268 T C 2.143 176.739 174.700 -0.173 0.000 1.044 268 T CA 1.602 63.709 62.100 0.011 0.000 1.139 268 T CB -0.525 68.386 68.868 0.073 0.000 0.867 268 T HN 0.243 nan 8.240 nan 0.000 0.454 269 L N -0.665 120.356 121.223 -0.337 0.000 2.079 269 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 269 L C 2.614 179.297 176.870 -0.312 0.000 1.081 269 L CA 1.286 55.858 54.840 -0.446 0.000 0.752 269 L CB -0.380 41.206 42.059 -0.787 0.000 0.896 269 L HN 0.407 nan 8.230 nan 0.000 0.433 270 W N -0.462 120.679 121.300 -0.265 0.000 2.494 270 W HA -0.018 4.642 4.660 -0.000 0.000 0.286 270 W C 2.670 178.857 176.519 -0.553 0.000 1.218 270 W CA 1.528 58.651 57.345 -0.370 0.000 1.313 270 W CB -1.074 28.138 29.460 -0.413 0.000 1.105 270 W HN 0.292 nan 8.180 nan 0.000 0.561 271 T N -3.849 110.466 114.554 -0.398 0.000 3.014 271 T HA 0.329 4.678 4.350 -0.000 0.000 0.250 271 T C 1.754 176.361 174.700 -0.155 0.000 1.060 271 T CA 0.971 62.815 62.100 -0.426 0.000 1.040 271 T CB 0.257 68.723 68.868 -0.671 0.000 0.971 271 T HN 0.202 nan 8.240 nan 0.000 0.497 272 G N 1.086 109.817 108.800 -0.114 0.000 2.184 272 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.264 272 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.264 272 G C 0.041 174.959 174.900 0.030 0.000 0.975 272 G CA 0.516 45.601 45.100 -0.024 0.000 0.642 272 G HN 0.710 nan 8.290 nan 0.000 0.536 273 K N 1.063 121.490 120.400 0.044 0.000 2.106 273 K HA 0.569 4.889 4.320 -0.000 0.000 0.246 273 K C 0.104 176.911 176.600 0.345 0.000 0.987 273 K CA -0.731 55.665 56.287 0.182 0.000 0.904 273 K CB 0.617 33.258 32.500 0.236 0.000 1.071 273 K HN 0.119 nan 8.250 nan 0.000 0.453 274 D N 0.704 121.286 120.400 0.303 0.000 2.339 274 D HA 0.042 4.682 4.640 -0.000 0.000 0.245 274 D C -0.451 176.030 176.300 0.301 0.000 1.115 274 D CA -0.041 54.132 54.000 0.289 0.000 0.917 274 D CB 0.405 41.310 40.800 0.176 0.000 1.192 274 D HN 0.208 nan 8.370 nan 0.000 0.428 275 F N 2.823 122.761 119.950 -0.020 0.000 2.410 275 F HA 0.239 4.766 4.527 -0.000 0.000 0.348 275 F C -1.638 173.962 175.800 -0.333 0.000 1.106 275 F CA -2.229 55.518 58.000 -0.421 0.000 1.163 275 F CB 1.061 39.853 39.000 -0.347 0.000 1.129 275 F HN 0.054 nan 8.300 nan 0.000 0.516 276 P HA 0.047 nan 4.420 nan 0.000 0.230 276 P C 1.139 178.033 177.300 -0.676 0.000 1.791 276 P CA 0.238 62.991 63.100 -0.579 0.000 1.020 276 P CB 0.219 31.631 31.700 -0.481 0.000 1.977 277 L N 1.404 122.325 121.223 -0.503 0.000 1.978 277 L HA -0.250 4.090 4.340 -0.000 0.000 0.218 277 L C 2.323 179.044 176.870 -0.247 0.000 1.075 277 L CA 1.903 56.545 54.840 -0.330 0.000 0.767 277 L CB -0.304 41.562 42.059 -0.322 0.000 0.890 277 L HN 0.051 nan 8.230 nan 0.000 0.434 278 E N -0.601 119.498 120.200 -0.168 0.000 2.049 278 E HA -0.322 4.028 4.350 -0.000 0.000 0.198 278 E C 1.951 178.483 176.600 -0.114 0.000 1.007 278 E CA 2.063 58.401 56.400 -0.103 0.000 0.809 278 E CB -0.921 28.749 29.700 -0.051 0.000 0.749 278 E HN 0.651 nan 8.360 nan 0.000 0.450 279 Y N 1.810 121.970 120.300 -0.234 0.000 2.081 279 Y HA -0.265 4.285 4.550 -0.000 0.000 0.280 279 Y C 2.400 178.139 175.900 -0.269 0.000 1.163 279 Y CA 1.664 59.624 58.100 -0.234 0.000 1.135 279 Y CB -0.531 37.777 38.460 -0.253 0.000 0.970 279 Y HN -0.160 nan 8.280 nan 0.000 0.498 280 V N 0.942 120.619 119.914 -0.395 0.000 2.332 280 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 280 V C 2.436 178.290 176.094 -0.400 0.000 1.055 280 V CA 2.364 64.393 62.300 -0.452 0.000 1.038 280 V CB -0.843 30.738 31.823 -0.403 0.000 0.651 280 V HN 0.381 nan 8.190 nan 0.000 0.450 281 K N 0.004 120.244 120.400 -0.266 0.000 2.032 281 K HA -0.285 4.035 4.320 -0.000 0.000 0.209 281 K C 2.362 178.760 176.600 -0.337 0.000 1.048 281 K CA 2.116 58.289 56.287 -0.190 0.000 0.927 281 K CB -0.240 32.209 32.500 -0.085 0.000 0.712 281 K HN 0.596 nan 8.250 nan 0.000 0.441 282 Q N 0.648 120.256 119.800 -0.321 0.000 2.020 282 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 282 Q C 0.637 176.383 176.000 -0.425 0.000 0.982 282 Q CA 1.239 56.853 55.803 -0.315 0.000 0.838 282 Q CB -0.055 28.536 28.738 -0.245 0.000 0.899 282 Q HN 0.144 nan 8.270 nan 0.000 0.423 286 F N -0.165 119.580 119.950 -0.342 0.000 2.727 286 F HA 0.204 4.731 4.527 -0.000 0.000 0.302 286 F C 2.330 177.965 175.800 -0.276 0.000 1.107 286 F CA 0.160 57.818 58.000 -0.569 0.000 1.277 286 F CB 1.176 39.689 39.000 -0.813 0.000 1.079 286 F HN 0.447 nan 8.300 nan 0.000 0.594 287 G N 0.926 109.736 108.800 0.017 0.000 2.625 287 G HA2 0.315 4.275 3.960 -0.000 0.000 0.214 287 G HA3 0.315 4.275 3.960 -0.000 0.000 0.214 287 G C 0.316 175.289 174.900 0.121 0.000 1.132 287 G CA 0.897 46.039 45.100 0.070 0.000 0.782 287 G HN 0.363 nan 8.290 nan 0.000 0.538 288 A N 0.000 122.891 122.820 0.118 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.126 52.037 0.149 0.000 0.836 288 A CB 0.000 19.053 19.000 0.089 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486