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 1dub_1_E DATA FIRST_RESID 31 DATA SEQUENCE ANFQYIITEK KGKNSSVGLI QLNRPKALNA LCNGLIEELN QALETFEEDP DATA SEQUENCE AVGAIVLTGG EKAFAAGADI KEMQNRTFQD CYSGKFLSHW DHITRIKKPV DATA SEQUENCE IAAVNGYALG GGCELAMMCD IIYAGEKAQF GQPEILLGTI PGAGGTQRLT DATA SEQUENCE RAVGKSLAME MVLTGDRISA QDAKQAGLVS KIFPVETLVE EAIQCAEKIA DATA SEQUENCE NNSKIIVAMA KESVNAAFEM TLTEGNKLEK KLFYSTFATD DRREGMSAFV DATA SEQUENCE EKRKANFKDH 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.114 177.584 -0.783 0.000 1.274 31 A CA 0.000 51.748 52.037 -0.481 0.000 0.836 31 A CB 0.000 18.808 19.000 -0.320 0.000 0.831 32 N N 0.522 118.928 118.700 -0.490 0.000 2.470 32 N HA 0.465 5.205 4.740 -0.000 0.000 0.268 32 N C -1.433 173.854 175.510 -0.372 0.000 1.136 32 N CA 0.366 53.166 53.050 -0.417 0.000 0.961 32 N CB 0.026 38.386 38.487 -0.211 0.000 1.067 32 N HN 0.353 nan 8.380 nan 0.000 0.468 33 F N 1.840 121.741 119.950 -0.082 0.000 2.404 33 F HA 0.228 4.755 4.527 -0.000 0.000 0.345 33 F C 1.747 177.459 175.800 -0.146 0.000 1.110 33 F CA -0.557 57.386 58.000 -0.095 0.000 1.130 33 F CB 1.346 40.305 39.000 -0.068 0.000 1.129 33 F HN 0.458 nan 8.300 nan 0.000 0.500 34 Q N 1.810 121.598 119.800 -0.020 0.000 2.134 34 Q HA -0.091 4.249 4.340 -0.000 0.000 0.195 34 Q C 0.893 176.651 176.000 -0.404 0.000 0.958 34 Q CA 1.410 57.008 55.803 -0.342 0.000 0.840 34 Q CB 0.079 28.396 28.738 -0.701 0.000 0.918 34 Q HN 0.783 nan 8.270 nan 0.000 0.467 35 Y N -0.298 120.011 120.300 0.014 0.000 2.478 35 Y HA 0.246 4.796 4.550 -0.000 0.000 0.261 35 Y C 0.884 176.728 175.900 -0.093 0.000 1.127 35 Y CA -0.236 57.835 58.100 -0.049 0.000 1.288 35 Y CB 0.426 38.836 38.460 -0.083 0.000 1.084 35 Y HN 0.087 nan 8.280 nan 0.000 0.530 36 I N -2.607 117.964 120.570 0.001 0.000 2.969 36 I HA 0.601 4.771 4.170 -0.000 0.000 0.307 36 I C -1.155 174.958 176.117 -0.007 0.000 1.149 36 I CA -1.384 59.863 61.300 -0.089 0.000 1.008 36 I CB 2.852 40.676 38.000 -0.293 0.000 1.232 36 I HN -0.274 nan 8.210 nan 0.000 0.435 37 I N 3.079 123.652 120.570 0.005 0.000 2.389 37 I HA 0.387 4.557 4.170 -0.000 0.000 0.288 37 I C -0.088 176.081 176.117 0.086 0.000 0.999 37 I CA -0.400 60.944 61.300 0.075 0.000 1.129 37 I CB 2.153 40.186 38.000 0.054 0.000 1.288 37 I HN 0.767 nan 8.210 nan 0.000 0.444 38 T N 1.797 116.443 114.554 0.153 0.000 2.925 38 T HA 0.696 5.046 4.350 -0.000 0.000 0.285 38 T C -0.572 174.260 174.700 0.220 0.000 1.021 38 T CA -0.699 61.519 62.100 0.197 0.000 1.042 38 T CB 2.625 71.576 68.868 0.137 0.000 1.037 38 T HN 0.637 nan 8.240 nan 0.000 0.481 39 E N 0.197 120.580 120.200 0.305 0.000 2.390 39 E HA 0.373 4.723 4.350 -0.000 0.000 0.280 39 E C -1.542 175.189 176.600 0.218 0.000 0.992 39 E CA -0.832 55.693 56.400 0.208 0.000 0.790 39 E CB 2.111 31.879 29.700 0.113 0.000 1.248 39 E HN 0.595 nan 8.360 nan 0.000 0.447 40 K N 2.776 123.261 120.400 0.141 0.000 2.293 40 K HA 0.404 4.724 4.320 -0.000 0.000 0.267 40 K C -0.595 176.006 176.600 0.002 0.000 1.010 40 K CA -0.407 55.911 56.287 0.051 0.000 0.875 40 K CB 1.209 33.767 32.500 0.097 0.000 1.106 40 K HN 0.246 nan 8.250 nan 0.000 0.450 41 K N 0.847 121.217 120.400 -0.049 0.000 2.246 41 K HA 0.615 4.935 4.320 -0.000 0.000 0.239 41 K C -0.080 176.492 176.600 -0.047 0.000 1.089 41 K CA -0.865 55.400 56.287 -0.036 0.000 0.892 41 K CB 1.402 33.881 32.500 -0.035 0.000 1.334 41 K HN 0.710 nan 8.250 nan 0.000 0.507 42 G N 1.357 110.136 108.800 -0.036 0.000 2.880 42 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.617 42 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.617 42 G C -0.635 174.252 174.900 -0.022 0.000 1.493 42 G CA -0.336 44.744 45.100 -0.033 0.000 0.916 42 G HN 0.595 nan 8.290 nan 0.000 0.553 43 K N 0.913 121.303 120.400 -0.016 0.000 2.511 43 K HA 0.072 4.392 4.320 -0.000 0.000 0.280 43 K C 1.291 177.887 176.600 -0.006 0.000 1.008 43 K CA 0.693 56.975 56.287 -0.008 0.000 1.050 43 K CB -0.114 32.384 32.500 -0.003 0.000 0.889 43 K HN 0.713 nan 8.250 nan 0.000 0.484 44 N N 1.701 120.400 118.700 -0.002 0.000 2.778 44 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 44 N C -0.994 174.516 175.510 -0.001 0.000 1.069 44 N CA 1.344 54.395 53.050 0.002 0.000 0.831 44 N CB -1.203 37.287 38.487 0.005 0.000 1.142 44 N HN 0.714 nan 8.380 nan 0.000 0.573 45 S N -1.703 113.992 115.700 -0.008 0.000 3.559 45 S HA -0.212 4.258 4.470 -0.000 0.000 0.369 45 S C 1.162 175.744 174.600 -0.029 0.000 0.987 45 S CA 0.901 59.092 58.200 -0.014 0.000 1.187 45 S CB -1.409 61.795 63.200 0.007 0.000 0.914 45 S HN 0.766 nan 8.310 nan 0.000 0.480 46 S N -1.907 113.768 115.700 -0.042 0.000 2.524 46 S HA 0.280 4.750 4.470 -0.000 0.000 0.216 46 S C 0.516 175.050 174.600 -0.110 0.000 0.987 46 S CA 0.000 58.168 58.200 -0.054 0.000 0.909 46 S CB 0.329 63.511 63.200 -0.031 0.000 0.781 46 S HN 0.375 nan 8.310 nan 0.000 0.521 47 V N 2.237 122.069 119.914 -0.137 0.000 2.370 47 V HA 0.675 4.795 4.120 -0.000 0.000 0.279 47 V C 0.644 176.520 176.094 -0.363 0.000 1.029 47 V CA -0.484 61.692 62.300 -0.207 0.000 0.870 47 V CB 0.940 32.677 31.823 -0.143 0.000 0.984 47 V HN 0.412 nan 8.190 nan 0.000 0.451 48 G N 4.867 113.265 108.800 -0.671 0.000 2.393 48 G HA2 0.494 4.454 3.960 -0.000 0.000 0.311 48 G HA3 0.494 4.454 3.960 -0.000 0.000 0.311 48 G C -0.782 173.640 174.900 -0.796 0.000 1.067 48 G CA -0.315 43.871 45.100 -1.524 0.000 1.000 48 G HN 0.568 nan 8.290 nan 0.000 0.422 49 L N 3.711 124.764 121.223 -0.285 0.000 2.305 49 L HA 0.626 4.966 4.340 -0.000 0.000 0.281 49 L C -0.324 176.661 176.870 0.192 0.000 1.085 49 L CA -0.496 54.332 54.840 -0.020 0.000 0.813 49 L CB 0.800 42.863 42.059 0.007 0.000 1.157 49 L HN 0.404 nan 8.230 nan 0.000 0.436 50 I N 5.146 125.809 120.570 0.154 0.000 2.418 50 I HA 0.375 4.545 4.170 -0.000 0.000 0.287 50 I C -0.600 175.538 176.117 0.035 0.000 1.008 50 I CA -0.469 60.911 61.300 0.133 0.000 1.104 50 I CB 1.680 39.747 38.000 0.112 0.000 1.264 50 I HN 0.593 nan 8.210 nan 0.000 0.438 51 Q N 6.949 126.752 119.800 0.006 0.000 2.333 51 Q HA 0.508 4.848 4.340 -0.000 0.000 0.268 51 Q C -1.378 174.579 176.000 -0.073 0.000 1.007 51 Q CA -0.807 54.982 55.803 -0.023 0.000 0.810 51 Q CB 1.943 30.686 28.738 0.009 0.000 1.264 51 Q HN 0.626 nan 8.270 nan 0.000 0.452 52 L N 3.807 124.952 121.223 -0.130 0.000 2.418 52 L HA 0.207 4.547 4.340 -0.000 0.000 0.274 52 L C 0.048 176.868 176.870 -0.083 0.000 1.135 52 L CA -0.088 54.659 54.840 -0.156 0.000 0.870 52 L CB 0.168 42.062 42.059 -0.275 0.000 1.154 52 L HN 0.566 nan 8.230 nan 0.000 0.462 53 N N 3.948 122.627 118.700 -0.035 0.000 2.904 53 N HA 0.231 4.971 4.740 -0.000 0.000 0.257 53 N C -0.470 175.067 175.510 0.045 0.000 1.363 53 N CA -0.325 52.727 53.050 0.003 0.000 0.856 53 N CB 0.392 38.886 38.487 0.011 0.000 1.166 53 N HN 0.502 nan 8.380 nan 0.000 0.499 54 R N 2.818 123.338 120.500 0.034 0.000 2.593 54 R HA 0.235 4.575 4.340 -0.000 0.000 0.258 54 R C -1.919 174.400 176.300 0.031 0.000 1.410 54 R CA -1.026 55.117 56.100 0.071 0.000 1.537 54 R CB 0.635 30.987 30.300 0.087 0.000 1.362 54 R HN 0.256 nan 8.270 nan 0.000 0.734 55 P HA -0.202 nan 4.420 nan 0.000 0.219 55 P C 0.249 177.565 177.300 0.027 0.000 1.146 55 P CA 1.176 64.290 63.100 0.024 0.000 0.808 55 P CB 0.317 32.032 31.700 0.024 0.000 0.779 56 K N 0.090 120.509 120.400 0.031 0.000 2.097 56 K HA -0.000 4.320 4.320 -0.000 0.000 0.206 56 K C 1.902 178.515 176.600 0.022 0.000 1.049 56 K CA 1.430 57.734 56.287 0.029 0.000 0.933 56 K CB -0.284 32.236 32.500 0.034 0.000 0.717 56 K HN 0.082 nan 8.250 nan 0.000 0.442 57 A N 0.822 123.653 122.820 0.018 0.000 2.507 57 A HA 0.238 4.558 4.320 -0.000 0.000 0.270 57 A C 0.407 177.987 177.584 -0.007 0.000 1.318 57 A CA -0.306 51.733 52.037 0.003 0.000 0.924 57 A CB -0.328 18.670 19.000 -0.003 0.000 1.061 57 A HN 0.330 nan 8.150 nan 0.000 0.516 58 L N -0.312 120.914 121.223 0.005 0.000 3.742 58 L HA -0.305 4.035 4.340 -0.000 0.000 0.431 58 L C 0.032 176.895 176.870 -0.011 0.000 1.220 58 L CA 0.398 55.246 54.840 0.014 0.000 0.863 58 L CB -1.784 40.283 42.059 0.012 0.000 1.751 58 L HN 0.719 nan 8.230 nan 0.000 0.922 59 N N -2.591 116.088 118.700 -0.034 0.000 2.741 59 N HA -0.182 4.558 4.740 -0.000 0.000 0.250 59 N C 0.627 176.071 175.510 -0.110 0.000 1.115 59 N CA 1.262 54.260 53.050 -0.088 0.000 0.724 59 N CB -0.670 37.734 38.487 -0.138 0.000 1.090 59 N HN 0.706 nan 8.380 nan 0.000 0.558 60 A N 0.383 123.158 122.820 -0.075 0.000 2.540 60 A HA 0.241 4.561 4.320 -0.000 0.000 0.239 60 A C 1.074 178.584 177.584 -0.123 0.000 1.061 60 A CA 0.065 52.064 52.037 -0.063 0.000 0.758 60 A CB 0.125 19.108 19.000 -0.028 0.000 0.991 60 A HN 0.339 nan 8.150 nan 0.000 0.502 61 L N 4.076 125.225 121.223 -0.122 0.000 2.376 61 L HA 0.093 4.433 4.340 -0.000 0.000 0.250 61 L C 0.780 177.563 176.870 -0.144 0.000 1.335 61 L CA -0.667 54.032 54.840 -0.234 0.000 1.214 61 L CB -1.495 40.283 42.059 -0.468 0.000 1.395 61 L HN 0.849 nan 8.230 nan 0.000 0.424 62 C N -0.937 118.241 119.300 -0.204 0.000 2.649 62 C HA 0.172 4.632 4.460 -0.000 0.000 0.377 62 C C 2.049 176.943 174.990 -0.160 0.000 1.321 62 C CA -0.868 58.059 59.018 -0.151 0.000 2.368 62 C CB 0.436 28.034 27.740 -0.238 0.000 2.597 62 C HN 0.676 nan 8.230 nan 0.000 0.678 63 N N 1.339 120.011 118.700 -0.047 0.000 2.094 63 N HA -0.078 4.662 4.740 -0.000 0.000 0.191 63 N C 1.934 177.402 175.510 -0.069 0.000 1.023 63 N CA 2.136 55.182 53.050 -0.008 0.000 0.857 63 N CB -0.799 37.726 38.487 0.063 0.000 1.013 63 N HN 0.998 nan 8.380 nan 0.000 0.426 64 G N 1.584 110.316 108.800 -0.113 0.000 2.408 64 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 64 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 64 G C 1.486 176.327 174.900 -0.098 0.000 1.150 64 G CA 0.215 45.304 45.100 -0.019 0.000 0.776 64 G HN 0.213 nan 8.290 nan 0.000 0.542 65 L N 1.112 122.044 121.223 -0.485 0.000 2.017 65 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 65 L C 2.589 179.311 176.870 -0.247 0.000 1.073 65 L CA 1.486 56.104 54.840 -0.370 0.000 0.745 65 L CB -0.979 40.777 42.059 -0.506 0.000 0.894 65 L HN 0.091 nan 8.230 nan 0.000 0.432 66 I N 0.423 120.825 120.570 -0.281 0.000 2.208 66 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 66 I C 2.627 178.638 176.117 -0.176 0.000 1.097 66 I CA 1.346 62.479 61.300 -0.278 0.000 1.363 66 I CB -1.090 36.715 38.000 -0.325 0.000 1.051 66 I HN 0.481 nan 8.210 nan 0.000 0.413 67 E N 0.778 120.907 120.200 -0.119 0.000 2.110 67 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 67 E C 1.989 178.536 176.600 -0.087 0.000 0.988 67 E CA 1.219 57.560 56.400 -0.098 0.000 0.804 67 E CB 0.167 29.838 29.700 -0.048 0.000 0.745 67 E HN 0.536 nan 8.360 nan 0.000 0.458 68 E N 0.201 120.351 120.200 -0.085 0.000 2.076 68 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 68 E C 2.207 178.587 176.600 -0.367 0.000 0.979 68 E CA 0.574 56.865 56.400 -0.181 0.000 0.807 68 E CB -0.086 29.487 29.700 -0.211 0.000 0.761 68 E HN 0.174 nan 8.360 nan 0.000 0.454 69 L N 2.045 123.089 121.223 -0.300 0.000 2.012 69 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 69 L C 1.576 178.350 176.870 -0.160 0.000 1.073 69 L CA 1.798 56.480 54.840 -0.262 0.000 0.748 69 L CB -0.499 41.422 42.059 -0.230 0.000 0.891 69 L HN -0.001 nan 8.230 nan 0.000 0.431 70 N N -0.482 118.145 118.700 -0.122 0.000 2.223 70 N HA -0.177 4.563 4.740 -0.000 0.000 0.185 70 N C 1.860 177.332 175.510 -0.064 0.000 1.016 70 N CA 1.332 54.351 53.050 -0.052 0.000 0.863 70 N CB -0.209 38.171 38.487 -0.178 0.000 0.983 70 N HN 0.594 nan 8.380 nan 0.000 0.429 71 Q N 0.224 119.974 119.800 -0.084 0.000 2.046 71 Q HA 0.073 4.413 4.340 -0.000 0.000 0.200 71 Q C 2.083 178.078 176.000 -0.008 0.000 0.975 71 Q CA 1.420 57.217 55.803 -0.010 0.000 0.836 71 Q CB -0.116 28.691 28.738 0.115 0.000 0.896 71 Q HN 0.380 nan 8.270 nan 0.000 0.428 72 A N 0.681 123.439 122.820 -0.102 0.000 1.933 72 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 72 A C 2.030 179.516 177.584 -0.163 0.000 1.175 72 A CA 1.129 53.045 52.037 -0.201 0.000 0.628 72 A CB -0.671 18.126 19.000 -0.339 0.000 0.814 72 A HN 0.296 nan 8.150 nan 0.000 0.444 73 L N -1.167 120.048 121.223 -0.012 0.000 2.017 73 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 73 L C 2.674 179.615 176.870 0.119 0.000 1.073 73 L CA 1.703 56.606 54.840 0.105 0.000 0.745 73 L CB -0.467 41.667 42.059 0.125 0.000 0.894 73 L HN 0.363 nan 8.230 nan 0.000 0.432 74 E N -0.245 120.027 120.200 0.120 0.000 2.153 74 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 74 E C 2.032 178.670 176.600 0.063 0.000 0.988 74 E CA 1.593 58.067 56.400 0.123 0.000 0.811 74 E CB -0.118 29.648 29.700 0.111 0.000 0.746 74 E HN 0.286 nan 8.360 nan 0.000 0.466 75 T N -0.086 114.466 114.554 -0.004 0.000 2.668 75 T HA -0.102 4.248 4.350 -0.000 0.000 0.262 75 T C 1.287 176.003 174.700 0.026 0.000 1.045 75 T CA 1.271 63.341 62.100 -0.051 0.000 1.152 75 T CB -0.436 68.329 68.868 -0.172 0.000 0.864 75 T HN 0.127 nan 8.240 nan 0.000 0.419 76 F N 1.610 121.589 119.950 0.047 0.000 2.202 76 F HA -0.035 4.492 4.527 -0.000 0.000 0.301 76 F C 2.435 178.250 175.800 0.025 0.000 1.082 76 F CA 0.888 58.907 58.000 0.032 0.000 1.313 76 F CB -0.841 38.173 39.000 0.024 0.000 1.024 76 F HN 0.213 nan 8.300 nan 0.000 0.495 77 E N 0.638 120.967 120.200 0.214 0.000 2.072 77 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 77 E C 1.680 178.340 176.600 0.098 0.000 0.985 77 E CA 1.616 58.091 56.400 0.126 0.000 0.801 77 E CB -0.285 29.473 29.700 0.096 0.000 0.750 77 E HN 0.444 nan 8.360 nan 0.000 0.452 78 E N 0.176 120.432 120.200 0.093 0.000 2.502 78 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 78 E C -0.299 176.346 176.600 0.075 0.000 1.062 78 E CA 0.161 56.602 56.400 0.069 0.000 0.867 78 E CB 0.138 29.868 29.700 0.051 0.000 0.888 78 E HN 0.172 nan 8.360 nan 0.000 0.510 79 D N 0.784 121.250 120.400 0.111 0.000 2.316 79 D HA 0.046 4.686 4.640 -0.000 0.000 0.245 79 D C -1.904 174.446 176.300 0.085 0.000 1.171 79 D CA -2.532 51.536 54.000 0.114 0.000 0.856 79 D CB 1.398 42.316 40.800 0.197 0.000 1.090 79 D HN -0.163 nan 8.370 nan 0.000 0.476 80 P HA -0.005 nan 4.420 nan 0.000 0.225 80 P C 0.617 177.940 177.300 0.038 0.000 1.148 80 P CA 0.642 63.768 63.100 0.043 0.000 0.779 80 P CB 0.335 32.055 31.700 0.033 0.000 0.780 81 A N -1.058 121.788 122.820 0.043 0.000 2.081 81 A HA 0.093 4.413 4.320 -0.000 0.000 0.214 81 A C 0.958 178.550 177.584 0.014 0.000 1.158 81 A CA 0.473 52.528 52.037 0.030 0.000 0.724 81 A CB -0.470 18.551 19.000 0.035 0.000 0.826 81 A HN 0.028 nan 8.150 nan 0.000 0.463 82 V N 0.037 119.963 119.914 0.020 0.000 2.432 82 V HA 0.495 4.615 4.120 -0.000 0.000 0.275 82 V C 1.368 177.448 176.094 -0.024 0.000 1.043 82 V CA 0.439 62.720 62.300 -0.031 0.000 0.925 82 V CB 1.205 32.992 31.823 -0.059 0.000 0.985 82 V HN 0.352 nan 8.190 nan 0.000 0.466 83 G N 3.056 111.827 108.800 -0.048 0.000 2.848 83 G HA2 0.584 4.544 3.960 -0.000 0.000 0.213 83 G HA3 0.584 4.544 3.960 -0.000 0.000 0.213 83 G C 0.269 175.135 174.900 -0.055 0.000 1.101 83 G CA 0.735 45.812 45.100 -0.038 0.000 0.778 83 G HN 0.974 nan 8.290 nan 0.000 0.536 84 A N -0.315 122.451 122.820 -0.090 0.000 2.594 84 A HA 0.764 5.084 4.320 -0.000 0.000 0.295 84 A C -1.576 175.913 177.584 -0.159 0.000 1.071 84 A CA -0.558 51.419 52.037 -0.099 0.000 0.685 84 A CB 1.260 20.205 19.000 -0.091 0.000 1.285 84 A HN 0.107 nan 8.150 nan 0.000 0.405 85 I N 0.890 121.381 120.570 -0.131 0.000 2.530 85 I HA 0.551 4.721 4.170 -0.000 0.000 0.297 85 I C -0.831 175.224 176.117 -0.103 0.000 1.011 85 I CA -1.110 60.096 61.300 -0.158 0.000 1.107 85 I CB 2.168 40.140 38.000 -0.047 0.000 1.285 85 I HN 0.309 nan 8.210 nan 0.000 0.436 86 V N 6.112 125.967 119.914 -0.100 0.000 2.409 86 V HA 0.371 4.491 4.120 -0.000 0.000 0.291 86 V C -0.579 175.528 176.094 0.022 0.000 1.020 86 V CA -0.621 61.651 62.300 -0.047 0.000 0.848 86 V CB 1.847 33.634 31.823 -0.060 0.000 0.990 86 V HN 0.375 nan 8.190 nan 0.000 0.430 87 L N 5.280 126.550 121.223 0.078 0.000 2.296 87 L HA 0.870 5.210 4.340 -0.000 0.000 0.286 87 L C -0.102 176.930 176.870 0.270 0.000 1.023 87 L CA 0.881 55.804 54.840 0.138 0.000 0.812 87 L CB 1.703 43.862 42.059 0.167 0.000 1.223 87 L HN 0.790 nan 8.230 nan 0.000 0.421 88 T N 2.211 116.867 114.554 0.171 0.000 2.787 88 T HA 0.832 5.182 4.350 -0.000 0.000 0.297 88 T C -0.226 174.464 174.700 -0.018 0.000 1.221 88 T CA 0.063 62.307 62.100 0.239 0.000 1.006 88 T CB 1.340 70.311 68.868 0.172 0.000 1.328 88 T HN 0.786 nan 8.240 nan 0.000 0.509 89 G N 0.014 108.835 108.800 0.035 0.000 3.392 89 G HA2 0.714 4.674 3.960 -0.000 0.000 0.185 89 G HA3 0.714 4.674 3.960 -0.000 0.000 0.185 89 G C 0.302 175.209 174.900 0.011 0.000 1.206 89 G CA 0.084 45.133 45.100 -0.085 0.000 0.776 89 G HN 0.998 nan 8.290 nan 0.000 0.697 90 G N -1.393 107.422 108.800 0.023 0.000 2.705 90 G HA2 0.446 4.406 3.960 -0.000 0.000 0.299 90 G HA3 0.446 4.406 3.960 -0.000 0.000 0.299 90 G C 0.476 175.405 174.900 0.048 0.000 1.315 90 G CA 0.456 45.576 45.100 0.034 0.000 1.045 90 G HN 0.529 nan 8.290 nan 0.000 0.517 91 E N -0.692 119.529 120.200 0.035 0.000 2.110 91 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 91 E C 2.014 178.617 176.600 0.005 0.000 0.988 91 E CA 1.288 57.702 56.400 0.024 0.000 0.804 91 E CB 0.023 29.734 29.700 0.018 0.000 0.745 91 E HN 0.480 nan 8.360 nan 0.000 0.458 92 K N -0.650 119.760 120.400 0.017 0.000 2.211 92 K HA 0.131 4.451 4.320 -0.000 0.000 0.201 92 K C -0.444 176.181 176.600 0.042 0.000 1.052 92 K CA 0.809 57.103 56.287 0.012 0.000 0.973 92 K CB 0.420 32.955 32.500 0.059 0.000 0.766 92 K HN 0.109 nan 8.250 nan 0.000 0.466 93 A N -0.052 122.819 122.820 0.086 0.000 2.488 93 A HA 0.315 4.635 4.320 -0.000 0.000 0.295 93 A C -0.461 177.197 177.584 0.124 0.000 1.045 93 A CA -0.740 51.384 52.037 0.144 0.000 0.703 93 A CB 0.477 19.600 19.000 0.205 0.000 1.271 93 A HN 0.222 nan 8.150 nan 0.000 0.400 94 F N 2.687 122.630 119.950 -0.012 0.000 2.098 94 F HA 0.478 5.005 4.527 0.000 0.000 0.294 94 F C 0.846 176.635 175.800 -0.018 0.000 1.107 94 F CA 1.532 59.517 58.000 -0.025 0.000 1.234 94 F CB 0.210 39.178 39.000 -0.053 0.000 1.002 94 F HN 1.108 nan 8.300 nan 0.000 0.472 95 A N -0.843 122.024 122.820 0.079 0.000 2.549 95 A HA 0.604 4.924 4.320 -0.000 0.000 0.306 95 A C 0.070 177.700 177.584 0.076 0.000 1.053 95 A CA -0.161 51.858 52.037 -0.030 0.000 0.892 95 A CB -0.217 18.693 19.000 -0.149 0.000 1.329 95 A HN 0.571 nan 8.150 nan 0.000 0.388 96 A N 1.110 123.950 122.820 0.033 0.000 2.235 96 A HA 0.558 4.878 4.320 -0.000 0.000 0.208 96 A C 1.492 179.094 177.584 0.031 0.000 1.172 96 A CA 1.720 53.766 52.037 0.014 0.000 0.786 96 A CB -0.537 18.436 19.000 -0.045 0.000 0.804 96 A HN 2.871 nan 8.150 nan 0.000 0.479 97 G N -2.388 106.450 108.800 0.063 0.000 2.315 97 G HA2 0.496 4.456 3.960 -0.000 0.000 0.296 97 G HA3 0.496 4.456 3.960 -0.000 0.000 0.296 97 G C -0.121 174.883 174.900 0.175 0.000 1.289 97 G CA -0.354 44.823 45.100 0.128 0.000 0.996 97 G HN 1.278 nan 8.290 nan 0.000 0.487 98 A N -0.612 122.388 122.820 0.299 0.000 2.296 98 A HA 0.579 4.899 4.320 -0.000 0.000 0.264 98 A C 0.260 177.954 177.584 0.182 0.000 1.097 98 A CA 0.362 52.633 52.037 0.391 0.000 0.811 98 A CB 0.379 19.585 19.000 0.344 0.000 1.072 98 A HN 0.709 nan 8.150 nan 0.000 0.495 99 D N 0.680 121.178 120.400 0.163 0.000 2.344 99 D HA 0.221 4.861 4.640 -0.000 0.000 0.253 99 D C 1.084 177.446 176.300 0.103 0.000 1.255 99 D CA 0.073 54.128 54.000 0.092 0.000 0.894 99 D CB 0.433 41.268 40.800 0.058 0.000 1.067 99 D HN 0.403 nan 8.370 nan 0.000 0.492 100 I N 3.566 124.179 120.570 0.072 0.000 2.286 100 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 100 I C 2.341 178.490 176.117 0.054 0.000 1.115 100 I CA 0.828 62.166 61.300 0.062 0.000 1.392 100 I CB -0.035 37.988 38.000 0.038 0.000 1.065 100 I HN 0.272 nan 8.210 nan 0.000 0.418 101 K N 0.859 121.286 120.400 0.046 0.000 2.097 101 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 101 K C 1.797 178.426 176.600 0.050 0.000 1.049 101 K CA 1.306 57.615 56.287 0.038 0.000 0.933 101 K CB -0.214 32.305 32.500 0.031 0.000 0.717 101 K HN 0.459 nan 8.250 nan 0.000 0.442 102 E N 0.218 120.464 120.200 0.076 0.000 2.285 102 E HA -0.003 4.347 4.350 -0.000 0.000 0.194 102 E C 1.850 178.526 176.600 0.127 0.000 0.997 102 E CA 0.600 57.063 56.400 0.105 0.000 0.845 102 E CB 0.124 29.906 29.700 0.138 0.000 0.782 102 E HN 0.334 nan 8.360 nan 0.000 0.491 103 M N 0.078 119.756 119.600 0.129 0.000 2.486 103 M HA -0.031 4.449 4.480 -0.000 0.000 0.264 103 M C 2.282 178.563 176.300 -0.032 0.000 1.125 103 M CA 0.391 55.736 55.300 0.076 0.000 1.144 103 M CB 0.063 32.767 32.600 0.173 0.000 1.353 103 M HN 0.020 nan 8.290 nan 0.000 0.466 104 Q N 1.517 121.318 119.800 0.002 0.000 2.118 104 Q HA -0.230 4.110 4.340 -0.000 0.000 0.211 104 Q C 0.806 176.784 176.000 -0.036 0.000 0.998 104 Q CA 1.680 57.475 55.803 -0.013 0.000 0.872 104 Q CB -0.022 28.718 28.738 0.002 0.000 0.925 104 Q HN 0.498 nan 8.270 nan 0.000 0.414 105 N N 0.256 118.929 118.700 -0.044 0.000 2.322 105 N HA 0.035 4.775 4.740 -0.000 0.000 0.194 105 N C -0.375 175.083 175.510 -0.086 0.000 1.126 105 N CA 0.154 53.174 53.050 -0.051 0.000 0.845 105 N CB 0.281 38.749 38.487 -0.031 0.000 0.976 105 N HN 0.069 nan 8.380 nan 0.000 0.475 106 R N 1.037 121.446 120.500 -0.151 0.000 2.539 106 R HA 0.209 4.549 4.340 -0.000 0.000 0.275 106 R C 0.868 177.077 176.300 -0.152 0.000 1.077 106 R CA 0.103 56.062 56.100 -0.235 0.000 1.097 106 R CB 0.208 30.202 30.300 -0.511 0.000 1.018 106 R HN 0.140 nan 8.270 nan 0.000 0.483 107 T N -2.199 112.281 114.554 -0.122 0.000 2.949 107 T HA 0.279 4.629 4.350 -0.000 0.000 0.287 107 T C 1.055 175.756 174.700 0.002 0.000 1.034 107 T CA -0.809 61.274 62.100 -0.029 0.000 1.018 107 T CB 0.812 69.681 68.868 0.003 0.000 1.135 107 T HN 0.423 nan 8.240 nan 0.000 0.532 108 F N 1.623 121.541 119.950 -0.053 0.000 2.095 108 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 108 F C 2.419 178.231 175.800 0.020 0.000 1.104 108 F CA 1.672 59.663 58.000 -0.015 0.000 1.232 108 F CB -0.628 38.364 39.000 -0.013 0.000 0.987 108 F HN 0.587 nan 8.300 nan 0.000 0.475 109 Q N 0.424 120.204 119.800 -0.032 0.000 2.170 109 Q HA -0.178 4.162 4.340 -0.000 0.000 0.203 109 Q C 1.825 177.754 176.000 -0.118 0.000 0.976 109 Q CA 1.763 57.499 55.803 -0.112 0.000 0.858 109 Q CB -0.448 28.300 28.738 0.016 0.000 0.907 109 Q HN 0.437 nan 8.270 nan 0.000 0.433 110 D N -0.675 119.657 120.400 -0.113 0.000 2.097 110 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 110 D C 1.778 177.991 176.300 -0.145 0.000 0.984 110 D CA 0.833 54.760 54.000 -0.122 0.000 0.826 110 D CB -0.424 40.275 40.800 -0.168 0.000 0.973 110 D HN 0.247 nan 8.370 nan 0.000 0.460 111 C N 0.425 119.603 119.300 -0.205 0.000 2.388 111 C HA -0.204 4.256 4.460 -0.000 0.000 0.277 111 C C 2.482 177.376 174.990 -0.160 0.000 1.210 111 C CA 0.364 59.286 59.018 -0.160 0.000 1.743 111 C CB -1.131 26.517 27.740 -0.153 0.000 2.047 111 C HN 0.328 nan 8.230 nan 0.000 0.458 112 Y N 2.237 122.335 120.300 -0.336 0.000 2.034 112 Y HA -0.242 4.308 4.550 -0.000 0.000 0.269 112 Y C 2.943 178.742 175.900 -0.168 0.000 1.125 112 Y CA 2.533 60.452 58.100 -0.301 0.000 1.097 112 Y CB -0.592 37.583 38.460 -0.475 0.000 0.978 112 Y HN 0.372 nan 8.280 nan 0.000 0.480 113 S N -1.023 114.684 115.700 0.013 0.000 2.400 113 S HA -0.146 4.324 4.470 -0.000 0.000 0.232 113 S C 1.976 176.557 174.600 -0.033 0.000 1.025 113 S CA 1.014 59.215 58.200 0.001 0.000 0.993 113 S CB -1.018 62.191 63.200 0.015 0.000 0.808 113 S HN 0.552 nan 8.310 nan 0.000 0.478 114 G N 1.003 109.780 108.800 -0.039 0.000 3.181 114 G HA2 0.196 4.156 3.960 -0.000 0.000 0.219 114 G HA3 0.196 4.156 3.960 -0.000 0.000 0.219 114 G C 0.143 175.032 174.900 -0.018 0.000 1.182 114 G CA -0.663 44.432 45.100 -0.008 0.000 0.791 114 G HN 0.482 nan 8.290 nan 0.000 0.537 115 K N -0.503 119.842 120.400 -0.092 0.000 3.177 115 K HA -0.252 4.068 4.320 -0.000 0.000 0.266 115 K C -0.020 176.518 176.600 -0.104 0.000 0.937 115 K CA -0.082 56.115 56.287 -0.150 0.000 0.702 115 K CB -1.655 30.748 32.500 -0.160 0.000 1.365 115 K HN 0.296 nan 8.250 nan 0.000 0.466 116 F N 0.966 120.790 119.950 -0.209 0.000 2.604 116 F HA -0.067 4.460 4.527 -0.000 0.000 0.393 116 F C 1.382 177.035 175.800 -0.245 0.000 1.043 116 F CA 1.126 59.012 58.000 -0.190 0.000 1.227 116 F CB 0.210 39.109 39.000 -0.168 0.000 1.016 116 F HN 0.316 nan 8.300 nan 0.000 0.556 117 L N 3.503 124.267 121.223 -0.765 0.000 4.560 117 L HA -0.326 4.013 4.340 -0.000 0.000 0.415 117 L C 1.684 178.346 176.870 -0.346 0.000 1.123 117 L CA 1.242 55.621 54.840 -0.767 0.000 0.991 117 L CB -1.806 39.597 42.059 -1.093 0.000 2.127 117 L HN 0.767 nan 8.230 nan 0.000 0.765 118 S N -2.425 113.081 115.700 -0.323 0.000 2.481 118 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 118 S C 1.323 175.807 174.600 -0.193 0.000 0.996 118 S CA 1.264 59.297 58.200 -0.278 0.000 0.942 118 S CB -0.474 62.525 63.200 -0.335 0.000 0.768 118 S HN 0.761 nan 8.310 nan 0.000 0.520 119 H N -1.800 117.328 119.070 0.097 0.000 2.551 119 H HA 0.276 4.832 4.556 -0.000 0.000 0.271 119 H C 0.795 176.224 175.328 0.169 0.000 0.984 119 H CA -0.109 55.999 56.048 0.100 0.000 1.164 119 H CB -0.031 29.750 29.762 0.032 0.000 1.437 119 H HN 0.374 nan 8.280 nan 0.000 0.550 120 W N 1.863 123.157 121.300 -0.010 0.000 2.381 120 W HA -0.131 4.529 4.660 -0.000 0.000 0.301 120 W C 1.580 178.108 176.519 0.015 0.000 1.205 120 W CA 1.501 58.831 57.345 -0.025 0.000 1.285 120 W CB -0.030 29.377 29.460 -0.089 0.000 1.133 120 W HN 0.299 nan 8.180 nan 0.000 0.521 121 D N -1.810 118.746 120.400 0.261 0.000 2.434 121 D HA -0.109 4.531 4.640 -0.000 0.000 0.232 121 D C 1.572 177.950 176.300 0.131 0.000 1.166 121 D CA 0.289 54.385 54.000 0.160 0.000 0.830 121 D CB -1.347 39.520 40.800 0.111 0.000 0.960 121 D HN 0.328 nan 8.370 nan 0.000 0.497 122 H N 0.543 119.654 119.070 0.069 0.000 2.457 122 H HA -0.027 4.529 4.556 -0.000 0.000 0.294 122 H C 1.893 177.240 175.328 0.031 0.000 1.064 122 H CA 0.595 56.673 56.048 0.050 0.000 1.330 122 H CB 0.240 30.029 29.762 0.046 0.000 1.395 122 H HN 0.282 nan 8.280 nan 0.000 0.541 123 I N 1.707 122.268 120.570 -0.016 0.000 2.335 123 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 123 I C 2.177 178.239 176.117 -0.092 0.000 1.129 123 I CA 1.859 63.124 61.300 -0.059 0.000 1.402 123 I CB -0.198 37.804 38.000 0.004 0.000 1.069 123 I HN 0.355 nan 8.210 nan 0.000 0.424 124 T N -2.529 111.988 114.554 -0.062 0.000 3.163 124 T HA -0.073 4.277 4.350 -0.000 0.000 0.260 124 T C 1.775 176.427 174.700 -0.080 0.000 1.156 124 T CA 0.522 62.593 62.100 -0.048 0.000 1.072 124 T CB -0.387 68.475 68.868 -0.011 0.000 0.937 124 T HN 0.406 nan 8.240 nan 0.000 0.528 125 R N -0.195 120.200 120.500 -0.175 0.000 2.290 125 R HA 0.304 4.644 4.340 -0.000 0.000 0.197 125 R C -0.024 176.179 176.300 -0.161 0.000 0.913 125 R CA -0.256 55.740 56.100 -0.172 0.000 1.040 125 R CB 0.230 30.383 30.300 -0.245 0.000 0.992 125 R HN 0.351 nan 8.270 nan 0.000 0.500 126 I N 2.165 122.632 120.570 -0.172 0.000 2.533 126 I HA -0.050 4.120 4.170 -0.000 0.000 0.284 126 I C 1.175 177.266 176.117 -0.045 0.000 1.109 126 I CA 0.418 61.662 61.300 -0.094 0.000 1.412 126 I CB 1.153 39.113 38.000 -0.066 0.000 1.396 126 I HN -0.065 nan 8.210 nan 0.000 0.543 127 K N 5.067 125.454 120.400 -0.023 0.000 2.116 127 K HA 0.029 4.349 4.320 -0.000 0.000 0.203 127 K C 0.544 177.137 176.600 -0.010 0.000 1.052 127 K CA 0.648 56.928 56.287 -0.012 0.000 0.952 127 K CB 0.046 32.543 32.500 -0.004 0.000 0.729 127 K HN 0.483 nan 8.250 nan 0.000 0.446 128 K N 1.854 122.251 120.400 -0.005 0.000 2.319 128 K HA 0.103 4.423 4.320 -0.000 0.000 0.265 128 K C -2.458 174.132 176.600 -0.017 0.000 1.000 128 K CA -1.620 54.661 56.287 -0.010 0.000 0.943 128 K CB -0.047 32.453 32.500 -0.001 0.000 0.950 128 K HN -0.133 nan 8.250 nan 0.000 0.485 129 P HA 0.034 nan 4.420 nan 0.000 0.271 129 P C -1.071 176.206 177.300 -0.038 0.000 1.216 129 P CA -0.193 62.888 63.100 -0.032 0.000 0.776 129 P CB 0.702 32.377 31.700 -0.042 0.000 0.881 130 V N 4.712 124.607 119.914 -0.032 0.000 2.540 130 V HA 0.432 4.552 4.120 -0.000 0.000 0.302 130 V C 0.106 176.173 176.094 -0.045 0.000 1.035 130 V CA -0.464 61.820 62.300 -0.028 0.000 0.873 130 V CB 1.678 33.503 31.823 0.003 0.000 0.992 130 V HN 0.386 nan 8.190 nan 0.000 0.428 131 I N 3.520 124.047 120.570 -0.071 0.000 2.404 131 I HA 0.703 4.873 4.170 -0.000 0.000 0.293 131 I C 0.370 176.453 176.117 -0.057 0.000 0.992 131 I CA -0.624 60.603 61.300 -0.122 0.000 1.149 131 I CB 1.939 39.789 38.000 -0.250 0.000 1.315 131 I HN 0.702 nan 8.210 nan 0.000 0.446 132 A N 5.206 128.004 122.820 -0.038 0.000 2.274 132 A HA 0.772 5.092 4.320 -0.000 0.000 0.309 132 A C 0.020 177.600 177.584 -0.008 0.000 1.226 132 A CA -0.454 51.590 52.037 0.013 0.000 0.853 132 A CB 0.692 19.640 19.000 -0.087 0.000 1.146 132 A HN 0.798 nan 8.150 nan 0.000 0.518 133 A N 3.285 126.155 122.820 0.085 0.000 2.540 133 A HA 0.546 4.866 4.320 -0.000 0.000 0.340 133 A C -0.353 177.293 177.584 0.103 0.000 1.424 133 A CA -0.348 51.761 52.037 0.120 0.000 0.940 133 A CB -0.044 19.036 19.000 0.133 0.000 1.149 133 A HN 0.824 nan 8.150 nan 0.000 0.505 134 V N 4.121 124.011 119.914 -0.040 0.000 2.372 134 V HA 0.177 4.297 4.120 -0.000 0.000 0.261 134 V C -0.080 176.004 176.094 -0.017 0.000 1.055 134 V CA -0.460 61.737 62.300 -0.170 0.000 0.930 134 V CB 0.420 32.012 31.823 -0.385 0.000 1.031 134 V HN 0.792 nan 8.190 nan 0.000 0.479 135 N N 3.510 122.245 118.700 0.058 0.000 2.362 135 N HA 0.656 5.396 4.740 -0.000 0.000 0.298 135 N C 0.544 176.036 175.510 -0.029 0.000 1.048 135 N CA 1.027 54.092 53.050 0.024 0.000 0.858 135 N CB 2.044 40.568 38.487 0.062 0.000 1.218 135 N HN 0.882 nan 8.380 nan 0.000 0.488 136 G N 1.520 110.246 108.800 -0.123 0.000 2.547 136 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.271 136 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.271 136 G C -0.728 173.991 174.900 -0.302 0.000 1.209 136 G CA -0.078 44.874 45.100 -0.245 0.000 0.959 136 G HN 0.514 nan 8.290 nan 0.000 0.563 137 Y N 1.330 121.587 120.300 -0.072 0.000 2.442 137 Y HA 0.441 4.991 4.550 -0.000 0.000 0.330 137 Y C 1.067 176.910 175.900 -0.096 0.000 1.129 137 Y CA 0.517 58.559 58.100 -0.097 0.000 1.365 137 Y CB 1.163 39.602 38.460 -0.034 0.000 1.233 137 Y HN 1.119 nan 8.280 nan 0.000 0.529 138 A N 6.019 128.808 122.820 -0.051 0.000 2.943 138 A HA 0.634 4.954 4.320 -0.000 0.000 0.327 138 A C -1.177 176.432 177.584 0.041 0.000 1.141 138 A CA -0.566 51.455 52.037 -0.026 0.000 0.773 138 A CB -0.318 18.433 19.000 -0.416 0.000 1.143 138 A HN 0.719 nan 8.150 nan 0.000 0.463 139 L N 1.310 122.604 121.223 0.117 0.000 2.342 139 L HA 0.812 5.152 4.340 -0.000 0.000 0.271 139 L C 1.315 178.258 176.870 0.122 0.000 1.008 139 L CA -0.203 54.702 54.840 0.109 0.000 0.818 139 L CB 1.548 43.644 42.059 0.061 0.000 1.296 139 L HN 0.940 nan 8.230 nan 0.000 0.427 140 G N 1.757 110.629 108.800 0.120 0.000 2.622 140 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.307 140 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.307 140 G C 0.904 175.919 174.900 0.192 0.000 1.226 140 G CA 0.452 45.629 45.100 0.129 0.000 0.997 140 G HN 1.047 nan 8.290 nan 0.000 0.551 141 G N 0.527 109.487 108.800 0.267 0.000 2.479 141 G HA2 0.212 4.172 3.960 -0.000 0.000 0.220 141 G HA3 0.212 4.172 3.960 -0.000 0.000 0.220 141 G C 1.734 176.812 174.900 0.296 0.000 1.115 141 G CA 1.910 47.300 45.100 0.484 0.000 0.757 141 G HN 1.682 nan 8.290 nan 0.000 0.560 142 G N -0.193 108.734 108.800 0.211 0.000 2.394 142 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 142 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 142 G C 1.915 177.006 174.900 0.317 0.000 1.165 142 G CA 1.185 46.426 45.100 0.235 0.000 0.784 142 G HN 0.458 nan 8.290 nan 0.000 0.535 143 C N 0.756 120.202 119.300 0.245 0.000 2.429 143 C HA 0.011 4.471 4.460 -0.000 0.000 0.277 143 C C 2.795 177.918 174.990 0.222 0.000 1.262 143 C CA 1.558 60.730 59.018 0.256 0.000 1.733 143 C CB -0.890 27.000 27.740 0.249 0.000 2.010 143 C HN 0.608 nan 8.230 nan 0.000 0.483 144 E N 0.026 120.352 120.200 0.209 0.000 2.110 144 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 144 E C 1.924 178.633 176.600 0.182 0.000 0.988 144 E CA 1.230 57.740 56.400 0.183 0.000 0.804 144 E CB -0.312 29.520 29.700 0.222 0.000 0.745 144 E HN 0.609 nan 8.360 nan 0.000 0.458 145 L N 0.985 122.336 121.223 0.214 0.000 2.056 145 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 145 L C 2.204 179.206 176.870 0.221 0.000 1.078 145 L CA 1.894 56.843 54.840 0.182 0.000 0.749 145 L CB -0.604 41.536 42.059 0.135 0.000 0.901 145 L HN 0.016 nan 8.230 nan 0.000 0.433 146 A N -0.512 122.461 122.820 0.254 0.000 1.902 146 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 146 A C 2.253 179.863 177.584 0.043 0.000 1.181 146 A CA 2.138 54.212 52.037 0.061 0.000 0.623 146 A CB -0.594 18.339 19.000 -0.112 0.000 0.818 146 A HN 0.540 nan 8.150 nan 0.000 0.443 147 M N -1.362 118.273 119.600 0.057 0.000 2.476 147 M HA 0.011 4.491 4.480 -0.000 0.000 0.262 147 M C 2.129 178.421 176.300 -0.013 0.000 1.079 147 M CA 0.968 56.268 55.300 -0.000 0.000 1.104 147 M CB -0.293 32.302 32.600 -0.008 0.000 1.409 147 M HN 0.412 nan 8.290 nan 0.000 0.467 148 M N -0.754 118.863 119.600 0.028 0.000 2.419 148 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 148 M C 0.703 177.008 176.300 0.009 0.000 1.082 148 M CA 0.303 55.613 55.300 0.017 0.000 1.119 148 M CB -0.048 32.582 32.600 0.050 0.000 1.398 148 M HN 0.254 nan 8.290 nan 0.000 0.453 149 C N 1.495 120.808 119.300 0.022 0.000 2.657 149 C HA -0.019 4.441 4.460 -0.000 0.000 0.404 149 C C 1.701 176.686 174.990 -0.008 0.000 1.291 149 C CA -0.792 58.235 59.018 0.014 0.000 2.218 149 C CB 0.340 28.097 27.740 0.028 0.000 2.687 149 C HN 0.512 nan 8.230 nan 0.000 0.634 150 D N 0.656 121.050 120.400 -0.010 0.000 2.117 150 D HA 0.034 4.674 4.640 -0.000 0.000 0.198 150 D C 0.365 176.661 176.300 -0.006 0.000 0.982 150 D CA 1.556 55.553 54.000 -0.006 0.000 0.828 150 D CB 0.164 40.959 40.800 -0.008 0.000 0.967 150 D HN 0.507 nan 8.370 nan 0.000 0.464 151 I N 0.483 121.037 120.570 -0.027 0.000 2.647 151 I HA 0.322 4.492 4.170 -0.000 0.000 0.295 151 I C -0.652 175.452 176.117 -0.022 0.000 1.078 151 I CA -0.687 60.601 61.300 -0.019 0.000 1.048 151 I CB 3.011 40.967 38.000 -0.074 0.000 1.239 151 I HN -0.308 nan 8.210 nan 0.000 0.421 152 I N 5.142 125.742 120.570 0.050 0.000 2.436 152 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 152 I C -1.331 174.955 176.117 0.283 0.000 1.010 152 I CA -0.738 60.605 61.300 0.073 0.000 1.098 152 I CB 1.643 39.643 38.000 -0.000 0.000 1.266 152 I HN 0.330 nan 8.210 nan 0.000 0.434 153 Y N 4.094 124.420 120.300 0.042 0.000 2.377 153 Y HA 0.730 5.280 4.550 -0.000 0.000 0.339 153 Y C 0.287 176.248 175.900 0.102 0.000 1.011 153 Y CA -1.550 56.610 58.100 0.101 0.000 1.093 153 Y CB 2.124 40.706 38.460 0.204 0.000 1.201 153 Y HN 0.554 nan 8.280 nan 0.000 0.455 154 A N 1.664 124.612 122.820 0.214 0.000 2.365 154 A HA 0.780 5.100 4.320 -0.000 0.000 0.318 154 A C 0.170 177.832 177.584 0.129 0.000 1.091 154 A CA -0.321 51.828 52.037 0.187 0.000 0.763 154 A CB 0.829 19.979 19.000 0.250 0.000 1.248 154 A HN 0.849 nan 8.150 nan 0.000 0.442 155 G N -0.259 108.603 108.800 0.104 0.000 2.539 155 G HA2 0.401 4.361 3.960 -0.000 0.000 0.258 155 G HA3 0.401 4.361 3.960 -0.000 0.000 0.258 155 G C 0.348 175.272 174.900 0.039 0.000 1.202 155 G CA -0.162 44.986 45.100 0.080 0.000 0.851 155 G HN 0.852 nan 8.290 nan 0.000 0.556 156 E N -0.262 119.955 120.200 0.028 0.000 2.267 156 E HA -0.096 4.254 4.350 -0.000 0.000 0.197 156 E C 1.444 178.038 176.600 -0.010 0.000 0.998 156 E CA 0.814 57.216 56.400 0.004 0.000 0.830 156 E CB 0.176 29.878 29.700 0.003 0.000 0.751 156 E HN 0.240 nan 8.360 nan 0.000 0.491 157 K N -0.258 120.127 120.400 -0.025 0.000 2.399 157 K HA 0.250 4.570 4.320 -0.000 0.000 0.204 157 K C -0.019 176.515 176.600 -0.109 0.000 1.023 157 K CA -0.070 56.180 56.287 -0.062 0.000 1.127 157 K CB 0.936 33.391 32.500 -0.074 0.000 0.856 157 K HN -0.009 nan 8.250 nan 0.000 0.514 158 A N 1.379 124.151 122.820 -0.080 0.000 2.425 158 A HA 0.204 4.524 4.320 -0.000 0.000 0.242 158 A C -0.186 177.300 177.584 -0.163 0.000 1.077 158 A CA 0.246 52.187 52.037 -0.160 0.000 0.781 158 A CB 0.380 19.311 19.000 -0.116 0.000 1.020 158 A HN 0.271 nan 8.150 nan 0.000 0.494 159 Q N -0.198 119.408 119.800 -0.324 0.000 2.289 159 Q HA 0.532 4.872 4.340 -0.000 0.000 0.270 159 Q C -1.919 173.884 176.000 -0.328 0.000 1.038 159 Q CA -0.188 55.517 55.803 -0.164 0.000 0.812 159 Q CB 2.157 30.847 28.738 -0.081 0.000 1.300 159 Q HN 0.656 nan 8.270 nan 0.000 0.427 160 F N 0.142 120.121 119.950 0.047 0.000 2.522 160 F HA 0.886 5.413 4.527 -0.000 0.000 0.324 160 F C 0.753 176.592 175.800 0.065 0.000 1.077 160 F CA -0.465 57.566 58.000 0.052 0.000 0.944 160 F CB 2.451 41.459 39.000 0.013 0.000 1.175 160 F HN 0.576 nan 8.300 nan 0.000 0.468 161 G N 1.188 110.125 108.800 0.230 0.000 2.489 161 G HA2 0.450 4.410 3.960 -0.000 0.000 0.291 161 G HA3 0.450 4.410 3.960 -0.000 0.000 0.291 161 G C -2.161 172.814 174.900 0.126 0.000 1.487 161 G CA -0.802 44.391 45.100 0.156 0.000 0.795 161 G HN 0.284 nan 8.290 nan 0.000 0.513 162 Q N 0.924 120.781 119.800 0.094 0.000 2.798 162 Q HA 0.273 4.613 4.340 -0.000 0.000 0.250 162 Q C -2.152 173.882 176.000 0.056 0.000 1.006 162 Q CA -1.630 54.219 55.803 0.076 0.000 0.759 162 Q CB 2.566 31.343 28.738 0.066 0.000 1.201 162 Q HN 0.485 nan 8.270 nan 0.000 0.486 163 P HA 0.027 nan 4.420 nan 0.000 0.255 163 P C 0.316 177.632 177.300 0.026 0.000 1.301 163 P CA 0.224 63.343 63.100 0.032 0.000 0.817 163 P CB 0.657 32.369 31.700 0.020 0.000 1.259 164 E N 0.331 120.549 120.200 0.031 0.000 2.097 164 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 164 E C 1.754 178.366 176.600 0.020 0.000 1.000 164 E CA 0.955 57.370 56.400 0.026 0.000 0.804 164 E CB -0.951 28.763 29.700 0.024 0.000 0.740 164 E HN 0.183 nan 8.360 nan 0.000 0.454 165 I N 0.349 120.930 120.570 0.019 0.000 2.423 165 I HA -0.205 3.965 4.170 -0.000 0.000 0.254 165 I C 1.535 177.659 176.117 0.012 0.000 1.151 165 I CA 1.194 62.503 61.300 0.015 0.000 1.421 165 I CB 0.011 38.021 38.000 0.016 0.000 1.079 165 I HN 0.102 nan 8.210 nan 0.000 0.431 166 L N -0.603 120.627 121.223 0.013 0.000 2.465 166 L HA -0.082 4.258 4.340 -0.000 0.000 0.224 166 L C 1.569 178.444 176.870 0.007 0.000 1.145 166 L CA 0.631 55.477 54.840 0.009 0.000 0.834 166 L CB -0.443 41.621 42.059 0.008 0.000 0.944 166 L HN 0.223 nan 8.230 nan 0.000 0.451 167 L N -0.517 120.712 121.223 0.010 0.000 2.769 167 L HA 0.316 4.656 4.340 -0.000 0.000 0.240 167 L C 1.252 178.127 176.870 0.009 0.000 1.163 167 L CA 0.116 54.962 54.840 0.010 0.000 0.962 167 L CB 0.032 42.100 42.059 0.014 0.000 1.258 167 L HN 0.334 nan 8.230 nan 0.000 0.513 168 G N 0.619 109.424 108.800 0.008 0.000 2.179 168 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 168 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 168 G C 0.202 175.108 174.900 0.010 0.000 1.010 168 G CA 0.747 45.851 45.100 0.007 0.000 0.736 168 G HN 0.361 nan 8.290 nan 0.000 0.513 169 T N -0.842 113.720 114.554 0.013 0.000 2.716 169 T HA 0.776 5.126 4.350 -0.000 0.000 0.286 169 T C 0.019 174.728 174.700 0.015 0.000 1.052 169 T CA -0.095 62.015 62.100 0.016 0.000 1.024 169 T CB 1.474 70.355 68.868 0.020 0.000 1.349 169 T HN 1.171 nan 8.240 nan 0.000 0.525 170 I N -0.773 119.805 120.570 0.013 0.000 3.067 170 I HA 0.781 4.951 4.170 -0.000 0.000 0.312 170 I C -2.889 173.229 176.117 0.003 0.000 1.073 170 I CA -3.226 58.081 61.300 0.011 0.000 1.016 170 I CB 1.963 39.970 38.000 0.012 0.000 1.227 170 I HN 0.350 nan 8.210 nan 0.000 0.456 171 P HA 0.182 nan 4.420 nan 0.000 0.268 171 P C 0.213 177.493 177.300 -0.032 0.000 1.204 171 P CA 0.129 63.228 63.100 -0.002 0.000 0.768 171 P CB 0.786 32.496 31.700 0.017 0.000 0.842 172 G N 1.656 110.406 108.800 -0.085 0.000 3.441 172 G HA2 0.364 4.324 3.960 -0.000 0.000 0.263 172 G HA3 0.364 4.324 3.960 -0.000 0.000 0.263 172 G C 0.438 175.237 174.900 -0.170 0.000 1.014 172 G CA 0.150 45.170 45.100 -0.134 0.000 0.833 172 G HN 0.582 nan 8.290 nan 0.000 0.514 173 A N -0.293 122.467 122.820 -0.100 0.000 2.806 173 A HA 0.598 4.918 4.320 -0.000 0.000 0.266 173 A C 1.259 178.868 177.584 0.043 0.000 0.926 173 A CA 0.597 52.623 52.037 -0.018 0.000 1.068 173 A CB -0.354 18.710 19.000 0.106 0.000 1.189 173 A HN 1.418 nan 8.150 nan 0.000 0.481 174 G N -1.262 107.543 108.800 0.009 0.000 2.176 174 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.232 174 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.232 174 G C 1.257 176.163 174.900 0.010 0.000 0.986 174 G CA 0.470 45.574 45.100 0.006 0.000 0.643 174 G HN 1.474 nan 8.290 nan 0.000 0.522 175 G N 0.231 109.047 108.800 0.027 0.000 2.471 175 G HA2 0.147 4.107 3.960 -0.000 0.000 0.219 175 G HA3 0.147 4.107 3.960 -0.000 0.000 0.219 175 G C 1.672 176.582 174.900 0.017 0.000 1.125 175 G CA 2.274 47.394 45.100 0.034 0.000 0.775 175 G HN 1.455 nan 8.290 nan 0.000 0.548 176 T N -3.462 111.097 114.554 0.008 0.000 3.060 176 T HA 0.195 4.545 4.350 -0.000 0.000 0.249 176 T C 1.942 176.641 174.700 -0.003 0.000 1.079 176 T CA 0.410 62.514 62.100 0.006 0.000 1.013 176 T CB 0.335 69.207 68.868 0.007 0.000 0.975 176 T HN 0.116 nan 8.240 nan 0.000 0.518 177 Q N 1.338 121.130 119.800 -0.013 0.000 2.389 177 Q HA 0.334 4.674 4.340 -0.000 0.000 0.201 177 Q C 2.519 178.484 176.000 -0.060 0.000 0.956 177 Q CA 0.624 56.411 55.803 -0.026 0.000 0.871 177 Q CB -0.143 28.579 28.738 -0.027 0.000 0.990 177 Q HN 0.455 nan 8.270 nan 0.000 0.554 178 R N 0.532 120.982 120.500 -0.083 0.000 2.092 178 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 178 R C 2.298 178.537 176.300 -0.102 0.000 1.119 178 R CA 0.688 56.702 56.100 -0.143 0.000 0.970 178 R CB -0.321 29.896 30.300 -0.138 0.000 0.864 178 R HN 0.072 nan 8.270 nan 0.000 0.440 179 L N 0.895 122.086 121.223 -0.053 0.000 1.994 179 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 179 L C 1.938 178.787 176.870 -0.034 0.000 1.071 179 L CA 2.019 56.836 54.840 -0.038 0.000 0.745 179 L CB -0.837 41.218 42.059 -0.007 0.000 0.892 179 L HN 0.068 nan 8.230 nan 0.000 0.431 180 T N -0.301 114.241 114.554 -0.021 0.000 2.720 180 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 180 T C 1.955 176.655 174.700 -0.001 0.000 1.037 180 T CA 1.807 63.903 62.100 -0.007 0.000 1.144 180 T CB -0.298 68.571 68.868 0.000 0.000 0.864 180 T HN 0.355 nan 8.240 nan 0.000 0.444 181 R N 0.757 121.252 120.500 -0.008 0.000 2.189 181 R HA 0.116 4.456 4.340 -0.000 0.000 0.223 181 R C 2.561 178.885 176.300 0.040 0.000 1.092 181 R CA 1.082 57.201 56.100 0.032 0.000 0.989 181 R CB -0.222 30.086 30.300 0.013 0.000 0.876 181 R HN 0.380 nan 8.270 nan 0.000 0.457 182 A N -0.186 122.625 122.820 -0.016 0.000 1.956 182 A HA 0.065 4.385 4.320 -0.000 0.000 0.212 182 A C 1.942 179.513 177.584 -0.022 0.000 1.188 182 A CA 0.417 52.444 52.037 -0.017 0.000 0.675 182 A CB 0.350 19.310 19.000 -0.067 0.000 0.845 182 A HN 0.109 nan 8.150 nan 0.000 0.455 183 V N -1.068 118.828 119.914 -0.030 0.000 3.565 183 V HA 0.426 4.546 4.120 -0.000 0.000 0.260 183 V C 1.017 177.102 176.094 -0.015 0.000 1.231 183 V CA 1.068 63.349 62.300 -0.031 0.000 1.100 183 V CB -0.155 31.641 31.823 -0.044 0.000 0.807 183 V HN 1.147 nan 8.190 nan 0.000 0.454 184 G N 0.256 109.054 108.800 -0.004 0.000 2.629 184 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 184 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 184 G C 0.241 175.143 174.900 0.002 0.000 1.232 184 G CA 0.155 45.255 45.100 0.002 0.000 0.803 184 G HN 0.145 nan 8.290 nan 0.000 0.638 185 K N 0.094 120.497 120.400 0.005 0.000 2.026 185 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 185 K C 2.821 179.424 176.600 0.005 0.000 1.048 185 K CA 2.274 58.565 56.287 0.006 0.000 0.929 185 K CB -0.336 32.168 32.500 0.007 0.000 0.713 185 K HN 0.595 nan 8.250 nan 0.000 0.439 186 S N 0.647 116.349 115.700 0.004 0.000 2.353 186 S HA -0.173 4.297 4.470 -0.000 0.000 0.222 186 S C 1.922 176.525 174.600 0.005 0.000 1.035 186 S CA 1.433 59.635 58.200 0.004 0.000 1.025 186 S CB -0.331 62.871 63.200 0.003 0.000 0.902 186 S HN 0.356 nan 8.310 nan 0.000 0.440 187 L N 1.643 122.867 121.223 0.003 0.000 2.056 187 L HA 0.213 4.553 4.340 -0.000 0.000 0.207 187 L C 2.535 179.410 176.870 0.008 0.000 1.078 187 L CA 1.955 56.797 54.840 0.004 0.000 0.749 187 L CB -1.289 40.769 42.059 -0.002 0.000 0.901 187 L HN 0.345 nan 8.230 nan 0.000 0.433 188 A N -0.696 122.126 122.820 0.005 0.000 1.883 188 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 188 A C 2.249 179.841 177.584 0.013 0.000 1.186 188 A CA 2.238 54.280 52.037 0.008 0.000 0.624 188 A CB -0.575 18.428 19.000 0.004 0.000 0.822 188 A HN 0.455 nan 8.150 nan 0.000 0.444 189 M N -0.854 118.752 119.600 0.011 0.000 2.080 189 M HA -0.167 4.313 4.480 -0.000 0.000 0.260 189 M C 2.117 178.425 176.300 0.014 0.000 1.068 189 M CA 2.002 57.309 55.300 0.012 0.000 1.109 189 M CB -1.296 31.310 32.600 0.009 0.000 1.342 189 M HN 0.701 nan 8.290 nan 0.000 0.405 190 E N -0.073 120.135 120.200 0.014 0.000 2.085 190 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 190 E C 2.030 178.644 176.600 0.022 0.000 0.994 190 E CA 1.285 57.695 56.400 0.016 0.000 0.801 190 E CB 0.047 29.756 29.700 0.015 0.000 0.743 190 E HN 0.453 nan 8.360 nan 0.000 0.453 191 M N -0.276 119.339 119.600 0.026 0.000 2.156 191 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 191 M C 2.276 178.598 176.300 0.036 0.000 1.067 191 M CA 0.874 56.196 55.300 0.037 0.000 1.131 191 M CB 0.164 32.791 32.600 0.044 0.000 1.368 191 M HN 0.053 nan 8.290 nan 0.000 0.416 192 V N 0.554 120.486 119.914 0.030 0.000 2.453 192 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 192 V C 2.121 178.229 176.094 0.023 0.000 1.048 192 V CA 1.345 63.662 62.300 0.027 0.000 1.049 192 V CB -0.469 31.367 31.823 0.022 0.000 0.672 192 V HN 0.460 nan 8.190 nan 0.000 0.457 193 L N 0.218 121.453 121.223 0.019 0.000 2.270 193 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 193 L C 2.509 179.389 176.870 0.017 0.000 1.104 193 L CA 1.736 56.586 54.840 0.016 0.000 0.804 193 L CB -0.641 41.425 42.059 0.013 0.000 0.937 193 L HN 0.569 nan 8.230 nan 0.000 0.450 194 T N -4.957 109.609 114.554 0.020 0.000 3.000 194 T HA 0.231 4.581 4.350 -0.000 0.000 0.248 194 T C 1.503 176.217 174.700 0.024 0.000 1.034 194 T CA 0.641 62.753 62.100 0.020 0.000 1.060 194 T CB 0.800 69.680 68.868 0.021 0.000 0.983 194 T HN 0.341 nan 8.240 nan 0.000 0.482 195 G N 1.618 110.436 108.800 0.029 0.000 2.157 195 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.248 195 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.248 195 G C -0.377 174.548 174.900 0.042 0.000 0.979 195 G CA 0.001 45.122 45.100 0.034 0.000 0.650 195 G HN 0.596 nan 8.290 nan 0.000 0.529 196 D N 0.423 120.848 120.400 0.042 0.000 2.399 196 D HA 0.380 5.020 4.640 -0.000 0.000 0.241 196 D C 1.162 177.503 176.300 0.068 0.000 1.133 196 D CA 0.225 54.255 54.000 0.050 0.000 0.890 196 D CB 0.522 41.347 40.800 0.042 0.000 1.201 196 D HN 0.399 nan 8.370 nan 0.000 0.432 197 R N 0.768 121.316 120.500 0.080 0.000 2.500 197 R HA 0.603 4.943 4.340 -0.000 0.000 0.277 197 R C 0.173 176.533 176.300 0.100 0.000 1.026 197 R CA -0.740 55.423 56.100 0.106 0.000 1.058 197 R CB 1.208 31.583 30.300 0.124 0.000 1.078 197 R HN 0.484 nan 8.270 nan 0.000 0.509 198 I N -1.878 118.771 120.570 0.131 0.000 2.740 198 I HA 0.490 4.660 4.170 -0.000 0.000 0.303 198 I C 0.212 176.419 176.117 0.151 0.000 1.044 198 I CA -0.886 60.483 61.300 0.116 0.000 1.064 198 I CB 2.220 40.278 38.000 0.096 0.000 1.249 198 I HN 0.610 nan 8.210 nan 0.000 0.433 199 S N 3.621 119.384 115.700 0.105 0.000 2.641 199 S HA 0.525 4.995 4.470 -0.000 0.000 0.261 199 S C 1.268 175.959 174.600 0.152 0.000 1.257 199 S CA -0.102 58.158 58.200 0.099 0.000 0.983 199 S CB 1.345 64.574 63.200 0.047 0.000 0.990 199 S HN 0.979 nan 8.310 nan 0.000 0.572 200 A N 0.271 123.168 122.820 0.129 0.000 1.902 200 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 200 A C 2.380 179.989 177.584 0.042 0.000 1.181 200 A CA 1.284 53.410 52.037 0.147 0.000 0.623 200 A CB -0.993 18.059 19.000 0.087 0.000 0.818 200 A HN 0.788 nan 8.150 nan 0.000 0.443 201 Q N 0.159 119.966 119.800 0.013 0.000 2.020 201 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 201 Q C 1.610 177.593 176.000 -0.027 0.000 0.982 201 Q CA 1.776 57.567 55.803 -0.020 0.000 0.838 201 Q CB -0.573 28.156 28.738 -0.015 0.000 0.899 201 Q HN 0.651 nan 8.270 nan 0.000 0.423 202 D N 0.607 121.002 120.400 -0.008 0.000 2.144 202 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 202 D C 1.754 178.023 176.300 -0.052 0.000 0.984 202 D CA 1.314 55.304 54.000 -0.018 0.000 0.834 202 D CB -0.169 40.635 40.800 0.006 0.000 0.955 202 D HN 0.244 nan 8.370 nan 0.000 0.465 203 A N 0.987 123.764 122.820 -0.071 0.000 1.902 203 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 203 A C 2.114 179.586 177.584 -0.186 0.000 1.181 203 A CA 1.697 53.612 52.037 -0.203 0.000 0.623 203 A CB -0.420 18.337 19.000 -0.406 0.000 0.818 203 A HN 0.161 nan 8.150 nan 0.000 0.443 204 K N -0.614 119.706 120.400 -0.132 0.000 2.031 204 K HA -0.187 4.133 4.320 -0.000 0.000 0.205 204 K C 2.338 178.882 176.600 -0.093 0.000 1.049 204 K CA 1.485 57.701 56.287 -0.119 0.000 0.939 204 K CB -0.232 32.199 32.500 -0.115 0.000 0.717 204 K HN 0.595 nan 8.250 nan 0.000 0.438 205 Q N -0.017 119.738 119.800 -0.075 0.000 2.112 205 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 205 Q C 1.573 177.539 176.000 -0.055 0.000 0.987 205 Q CA 1.813 57.581 55.803 -0.058 0.000 0.858 205 Q CB -0.169 28.542 28.738 -0.045 0.000 0.905 205 Q HN 0.427 nan 8.270 nan 0.000 0.420 206 A N -0.709 122.071 122.820 -0.065 0.000 2.208 206 A HA 0.259 4.579 4.320 -0.000 0.000 0.209 206 A C 1.506 179.050 177.584 -0.067 0.000 1.161 206 A CA 0.905 52.905 52.037 -0.061 0.000 0.782 206 A CB -0.310 18.651 19.000 -0.064 0.000 0.816 206 A HN 0.685 nan 8.150 nan 0.000 0.477 207 G N -1.553 107.199 108.800 -0.081 0.000 2.141 207 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.242 207 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.242 207 G C 0.742 175.583 174.900 -0.099 0.000 0.982 207 G CA 0.554 45.611 45.100 -0.071 0.000 0.662 207 G HN 0.792 nan 8.290 nan 0.000 0.527 208 L N 0.532 121.656 121.223 -0.165 0.000 2.109 208 L HA 0.449 4.789 4.340 -0.000 0.000 0.207 208 L C 1.518 178.240 176.870 -0.247 0.000 1.086 208 L CA 2.271 56.968 54.840 -0.239 0.000 0.760 208 L CB 0.055 41.878 42.059 -0.394 0.000 0.910 208 L HN 0.967 nan 8.230 nan 0.000 0.437 209 V N -3.360 116.414 119.914 -0.234 0.000 2.823 209 V HA 0.567 4.687 4.120 -0.000 0.000 0.312 209 V C 0.689 176.736 176.094 -0.078 0.000 1.072 209 V CA 0.108 62.320 62.300 -0.146 0.000 0.937 209 V CB 1.460 33.182 31.823 -0.169 0.000 1.013 209 V HN 0.208 nan 8.190 nan 0.000 0.430 210 S N 1.124 116.823 115.700 -0.001 0.000 2.517 210 S HA 0.411 4.881 4.470 -0.000 0.000 0.214 210 S C 0.350 174.872 174.600 -0.129 0.000 0.991 210 S CA -0.036 58.151 58.200 -0.022 0.000 0.906 210 S CB -0.117 63.118 63.200 0.058 0.000 0.789 210 S HN 0.807 nan 8.310 nan 0.000 0.513 211 K N 0.448 120.713 120.400 -0.224 0.000 2.542 211 K HA 0.628 4.948 4.320 -0.000 0.000 0.259 211 K C -1.969 174.311 176.600 -0.532 0.000 0.932 211 K CA -0.451 55.510 56.287 -0.543 0.000 0.820 211 K CB 1.819 33.710 32.500 -1.015 0.000 1.345 211 K HN 0.170 nan 8.250 nan 0.000 0.432 212 I N 4.108 124.284 120.570 -0.656 0.000 2.406 212 I HA 0.487 4.657 4.170 -0.000 0.000 0.290 212 I C -0.986 174.731 176.117 -0.667 0.000 0.999 212 I CA -0.749 60.285 61.300 -0.444 0.000 1.124 212 I CB 0.974 38.824 38.000 -0.251 0.000 1.289 212 I HN 0.421 nan 8.210 nan 0.000 0.441 213 F N 5.741 125.651 119.950 -0.066 0.000 2.603 213 F HA 0.545 5.072 4.527 -0.000 0.000 0.317 213 F C -2.343 173.448 175.800 -0.015 0.000 1.066 213 F CA -2.546 55.426 58.000 -0.047 0.000 0.941 213 F CB 1.441 40.420 39.000 -0.036 0.000 1.291 213 F HN 0.170 nan 8.300 nan 0.000 0.472 214 P HA 0.028 nan 4.420 nan 0.000 0.266 214 P C 0.889 178.253 177.300 0.107 0.000 1.195 214 P CA 0.192 63.362 63.100 0.116 0.000 0.768 214 P CB 0.591 32.349 31.700 0.098 0.000 0.838 215 V N 2.800 122.754 119.914 0.066 0.000 2.317 215 V HA -0.299 3.821 4.120 -0.000 0.000 0.251 215 V C 1.830 177.955 176.094 0.053 0.000 1.065 215 V CA 2.149 64.481 62.300 0.054 0.000 1.049 215 V CB -1.146 30.693 31.823 0.026 0.000 0.651 215 V HN 0.607 nan 8.190 nan 0.000 0.450 216 E N 0.510 120.736 120.200 0.043 0.000 2.152 216 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 216 E C 2.150 178.765 176.600 0.025 0.000 0.983 216 E CA 1.528 57.947 56.400 0.031 0.000 0.818 216 E CB -0.497 29.217 29.700 0.023 0.000 0.758 216 E HN 0.814 nan 8.360 nan 0.000 0.467 217 T N -1.490 113.082 114.554 0.029 0.000 3.086 217 T HA 0.152 4.502 4.350 -0.000 0.000 0.250 217 T C 1.620 176.300 174.700 -0.035 0.000 1.074 217 T CA -0.220 61.873 62.100 -0.011 0.000 0.988 217 T CB -0.072 68.781 68.868 -0.024 0.000 0.988 217 T HN 0.030 nan 8.240 nan 0.000 0.530 218 L N 2.174 123.427 121.223 0.050 0.000 1.978 218 L HA -0.085 4.255 4.340 -0.000 0.000 0.218 218 L C 2.443 179.351 176.870 0.063 0.000 1.075 218 L CA 1.862 56.766 54.840 0.106 0.000 0.767 218 L CB -0.878 41.280 42.059 0.166 0.000 0.890 218 L HN 0.188 nan 8.230 nan 0.000 0.434 219 V N -0.248 119.696 119.914 0.050 0.000 2.407 219 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 219 V C 2.571 178.659 176.094 -0.011 0.000 1.055 219 V CA 1.938 64.259 62.300 0.035 0.000 1.049 219 V CB -0.833 31.013 31.823 0.037 0.000 0.662 219 V HN 0.633 nan 8.190 nan 0.000 0.455 220 E N 0.130 120.307 120.200 -0.038 0.000 2.051 220 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 220 E C 2.237 178.772 176.600 -0.108 0.000 0.991 220 E CA 1.330 57.692 56.400 -0.065 0.000 0.799 220 E CB -0.021 29.638 29.700 -0.068 0.000 0.748 220 E HN 0.584 nan 8.360 nan 0.000 0.449 221 E N 0.141 120.221 120.200 -0.200 0.000 2.110 221 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 221 E C 1.938 178.501 176.600 -0.061 0.000 0.988 221 E CA 1.016 57.207 56.400 -0.349 0.000 0.804 221 E CB -0.184 28.868 29.700 -1.081 0.000 0.745 221 E HN 0.364 nan 8.360 nan 0.000 0.458 222 A N 0.947 123.788 122.820 0.036 0.000 1.968 222 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 222 A C 2.259 179.784 177.584 -0.097 0.000 1.169 222 A CA 0.716 52.728 52.037 -0.041 0.000 0.638 222 A CB -0.478 18.493 19.000 -0.048 0.000 0.812 222 A HN 0.137 nan 8.150 nan 0.000 0.446 223 I N -0.548 119.983 120.570 -0.065 0.000 2.315 223 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 223 I C 2.744 178.826 176.117 -0.058 0.000 1.117 223 I CA 1.155 62.414 61.300 -0.069 0.000 1.404 223 I CB -0.291 37.675 38.000 -0.056 0.000 1.071 223 I HN 0.425 nan 8.210 nan 0.000 0.419 224 Q N -0.435 119.337 119.800 -0.047 0.000 2.061 224 Q HA -0.287 4.053 4.340 -0.000 0.000 0.204 224 Q C 2.543 178.540 176.000 -0.004 0.000 0.984 224 Q CA 2.057 57.843 55.803 -0.027 0.000 0.846 224 Q CB -0.446 28.270 28.738 -0.037 0.000 0.902 224 Q HN 0.637 nan 8.270 nan 0.000 0.421 225 C N 0.259 119.567 119.300 0.013 0.000 2.425 225 C HA -0.046 4.414 4.460 -0.000 0.000 0.277 225 C C 2.791 177.755 174.990 -0.042 0.000 1.280 225 C CA 0.965 59.995 59.018 0.020 0.000 1.744 225 C CB -0.987 26.774 27.740 0.035 0.000 1.989 225 C HN 0.574 nan 8.230 nan 0.000 0.491 226 A N -0.427 122.343 122.820 -0.083 0.000 1.969 226 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 226 A C 2.125 179.673 177.584 -0.059 0.000 1.169 226 A CA 1.740 53.724 52.037 -0.088 0.000 0.635 226 A CB -0.693 18.240 19.000 -0.113 0.000 0.810 226 A HN 0.791 nan 8.150 nan 0.000 0.445 227 E N 0.027 120.201 120.200 -0.043 0.000 2.028 227 E HA -0.181 4.168 4.350 -0.000 0.000 0.191 227 E C 1.968 178.565 176.600 -0.005 0.000 0.988 227 E CA 1.307 57.691 56.400 -0.026 0.000 0.799 227 E CB -0.083 29.605 29.700 -0.019 0.000 0.755 227 E HN 0.572 nan 8.360 nan 0.000 0.447 228 K N 0.297 120.700 120.400 0.005 0.000 2.044 228 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 228 K C 2.208 178.817 176.600 0.015 0.000 1.049 228 K CA 1.673 57.973 56.287 0.023 0.000 0.927 228 K CB -0.313 32.207 32.500 0.032 0.000 0.713 228 K HN 0.230 nan 8.250 nan 0.000 0.443 229 I N 0.974 121.541 120.570 -0.006 0.000 2.226 229 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 229 I C 2.561 178.662 176.117 -0.026 0.000 1.100 229 I CA 1.163 62.450 61.300 -0.022 0.000 1.374 229 I CB -0.493 37.485 38.000 -0.037 0.000 1.057 229 I HN 0.156 nan 8.210 nan 0.000 0.413 230 A N 1.076 123.881 122.820 -0.024 0.000 1.972 230 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 230 A C 2.003 179.594 177.584 0.011 0.000 1.169 230 A CA 1.758 53.783 52.037 -0.020 0.000 0.635 230 A CB -0.655 18.327 19.000 -0.030 0.000 0.810 230 A HN 0.428 nan 8.150 nan 0.000 0.446 231 N N 0.981 119.701 118.700 0.034 0.000 2.223 231 N HA -0.075 4.665 4.740 -0.000 0.000 0.185 231 N C 0.228 175.831 175.510 0.156 0.000 1.016 231 N CA 0.646 53.752 53.050 0.093 0.000 0.863 231 N CB -0.455 38.093 38.487 0.101 0.000 0.983 231 N HN 0.492 nan 8.380 nan 0.000 0.429 232 N N 0.264 118.990 118.700 0.043 0.000 2.381 232 N HA -0.020 4.720 4.740 -0.000 0.000 0.254 232 N C 0.088 175.436 175.510 -0.270 0.000 1.264 232 N CA -0.062 52.901 53.050 -0.145 0.000 0.942 232 N CB 0.383 38.764 38.487 -0.177 0.000 1.190 232 N HN -0.051 nan 8.380 nan 0.000 0.495 233 S N -0.174 115.121 115.700 -0.675 0.000 2.549 233 S HA 0.024 4.494 4.470 -0.000 0.000 0.286 233 S C 1.177 175.655 174.600 -0.204 0.000 1.314 233 S CA -0.156 57.804 58.200 -0.401 0.000 1.062 233 S CB 0.321 63.212 63.200 -0.515 0.000 0.865 233 S HN 0.365 nan 8.310 nan 0.000 0.498 234 K N 3.626 123.971 120.400 -0.092 0.000 2.057 234 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 234 K C 1.878 178.445 176.600 -0.055 0.000 1.050 234 K CA 1.532 57.786 56.287 -0.055 0.000 0.935 234 K CB -0.225 32.267 32.500 -0.014 0.000 0.715 234 K HN 0.787 nan 8.250 nan 0.000 0.439 235 I N 0.963 121.503 120.570 -0.050 0.000 2.315 235 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 235 I C 1.626 177.702 176.117 -0.068 0.000 1.117 235 I CA 1.092 62.366 61.300 -0.044 0.000 1.404 235 I CB 0.122 38.103 38.000 -0.032 0.000 1.071 235 I HN 0.071 nan 8.210 nan 0.000 0.419 236 I N 0.208 120.710 120.570 -0.113 0.000 2.286 236 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 236 I C 2.664 178.721 176.117 -0.100 0.000 1.104 236 I CA 1.115 62.341 61.300 -0.122 0.000 1.397 236 I CB -1.397 36.482 38.000 -0.201 0.000 1.072 236 I HN 0.119 nan 8.210 nan 0.000 0.417 237 V N 1.654 121.500 119.914 -0.114 0.000 2.332 237 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 237 V C 2.858 178.923 176.094 -0.049 0.000 1.055 237 V CA 1.898 64.148 62.300 -0.083 0.000 1.038 237 V CB -1.034 30.739 31.823 -0.084 0.000 0.651 237 V HN 0.461 nan 8.190 nan 0.000 0.450 238 A N -0.809 121.985 122.820 -0.043 0.000 1.933 238 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 238 A C 2.212 179.785 177.584 -0.018 0.000 1.175 238 A CA 2.172 54.194 52.037 -0.025 0.000 0.628 238 A CB -0.438 18.551 19.000 -0.018 0.000 0.814 238 A HN 0.516 nan 8.150 nan 0.000 0.444 239 M N -0.712 118.875 119.600 -0.022 0.000 2.200 239 M HA -0.073 4.407 4.480 -0.000 0.000 0.265 239 M C 2.509 178.805 176.300 -0.006 0.000 1.066 239 M CA 1.241 56.535 55.300 -0.010 0.000 1.127 239 M CB -0.344 32.251 32.600 -0.009 0.000 1.379 239 M HN 0.470 nan 8.290 nan 0.000 0.420 240 A N 0.736 123.547 122.820 -0.015 0.000 1.898 240 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 240 A C 2.146 179.726 177.584 -0.007 0.000 1.181 240 A CA 1.951 53.980 52.037 -0.012 0.000 0.620 240 A CB -0.632 18.354 19.000 -0.024 0.000 0.819 240 A HN 0.471 nan 8.150 nan 0.000 0.442 241 K N -0.170 120.225 120.400 -0.007 0.000 2.057 241 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 241 K C 1.926 178.535 176.600 0.015 0.000 1.049 241 K CA 1.762 58.052 56.287 0.004 0.000 0.931 241 K CB -0.183 32.316 32.500 -0.002 0.000 0.714 241 K HN 0.534 nan 8.250 nan 0.000 0.440 242 E N -0.084 120.121 120.200 0.008 0.000 2.150 242 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 242 E C 1.821 178.428 176.600 0.012 0.000 0.985 242 E CA 1.076 57.484 56.400 0.013 0.000 0.814 242 E CB 0.034 29.739 29.700 0.008 0.000 0.752 242 E HN 0.285 nan 8.360 nan 0.000 0.466 243 S N -0.951 114.750 115.700 0.002 0.000 2.345 243 S HA -0.096 4.374 4.470 -0.000 0.000 0.219 243 S C 1.941 176.528 174.600 -0.022 0.000 1.031 243 S CA 1.005 59.198 58.200 -0.012 0.000 0.984 243 S CB -0.130 63.062 63.200 -0.014 0.000 0.874 243 S HN 0.179 nan 8.310 nan 0.000 0.451 244 V N 3.184 123.092 119.914 -0.011 0.000 2.287 244 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 244 V C 2.380 178.487 176.094 0.022 0.000 1.053 244 V CA 1.977 64.270 62.300 -0.012 0.000 1.027 244 V CB -0.976 30.860 31.823 0.022 0.000 0.646 244 V HN 0.476 nan 8.190 nan 0.000 0.447 245 N N 0.556 119.310 118.700 0.091 0.000 2.192 245 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 245 N C 1.762 177.367 175.510 0.157 0.000 1.013 245 N CA 1.647 54.813 53.050 0.194 0.000 0.863 245 N CB -0.481 38.081 38.487 0.124 0.000 0.990 245 N HN 0.528 nan 8.380 nan 0.000 0.430 246 A N 0.459 123.300 122.820 0.035 0.000 2.178 246 A HA 0.109 4.429 4.320 -0.000 0.000 0.218 246 A C 2.155 179.685 177.584 -0.089 0.000 1.157 246 A CA 1.313 53.348 52.037 -0.003 0.000 0.689 246 A CB -0.465 18.525 19.000 -0.018 0.000 0.787 246 A HN 0.290 nan 8.150 nan 0.000 0.465 247 A N -1.394 121.281 122.820 -0.241 0.000 2.172 247 A HA 0.159 4.479 4.320 -0.000 0.000 0.216 247 A C 1.278 178.504 177.584 -0.597 0.000 1.154 247 A CA 0.915 52.671 52.037 -0.468 0.000 0.701 247 A CB -0.585 18.011 19.000 -0.674 0.000 0.789 247 A HN 0.500 nan 8.150 nan 0.000 0.465 248 F N -0.782 119.162 119.950 -0.010 0.000 2.678 248 F HA 0.240 4.767 4.527 -0.000 0.000 0.305 248 F C 1.270 177.067 175.800 -0.005 0.000 1.090 248 F CA 0.032 58.028 58.000 -0.007 0.000 1.272 248 F CB 0.610 39.607 39.000 -0.005 0.000 1.060 248 F HN 0.120 nan 8.300 nan 0.000 0.576 249 E N -0.122 120.139 120.200 0.103 0.000 2.562 249 E HA 0.328 4.678 4.350 -0.000 0.000 0.214 249 E C 0.252 176.867 176.600 0.027 0.000 0.979 249 E CA 0.450 56.892 56.400 0.069 0.000 1.002 249 E CB 0.897 30.635 29.700 0.064 0.000 1.048 249 E HN 0.344 nan 8.360 nan 0.000 0.488 250 M N -0.442 119.157 119.600 -0.000 0.000 2.813 250 M HA 0.209 4.689 4.480 -0.000 0.000 0.270 250 M C -0.359 175.925 176.300 -0.027 0.000 1.267 250 M CA -0.724 54.569 55.300 -0.013 0.000 0.822 250 M CB 2.123 34.710 32.600 -0.023 0.000 1.671 250 M HN -0.157 nan 8.290 nan 0.000 0.468 251 T N -0.763 113.776 114.554 -0.025 0.000 2.828 251 T HA 0.261 4.611 4.350 -0.000 0.000 0.290 251 T C 0.743 175.415 174.700 -0.046 0.000 1.019 251 T CA -0.722 61.360 62.100 -0.030 0.000 1.031 251 T CB 0.677 69.531 68.868 -0.022 0.000 1.001 251 T HN 0.592 nan 8.240 nan 0.000 0.531 252 L N 1.408 122.600 121.223 -0.051 0.000 2.079 252 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 252 L C 2.584 179.421 176.870 -0.055 0.000 1.081 252 L CA 2.121 56.924 54.840 -0.062 0.000 0.752 252 L CB -1.696 40.328 42.059 -0.059 0.000 0.896 252 L HN 0.974 nan 8.230 nan 0.000 0.433 253 T N -0.349 114.180 114.554 -0.042 0.000 2.652 253 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 253 T C 1.691 176.368 174.700 -0.039 0.000 1.039 253 T CA 1.733 63.810 62.100 -0.037 0.000 1.153 253 T CB -0.202 68.650 68.868 -0.027 0.000 0.863 253 T HN 0.379 nan 8.240 nan 0.000 0.428 254 E N 0.520 120.699 120.200 -0.035 0.000 2.208 254 E HA 0.028 4.378 4.350 -0.000 0.000 0.193 254 E C 2.515 179.090 176.600 -0.041 0.000 0.988 254 E CA 0.787 57.168 56.400 -0.032 0.000 0.828 254 E CB -0.681 29.006 29.700 -0.022 0.000 0.763 254 E HN 0.577 nan 8.360 nan 0.000 0.478 255 G N 1.839 110.607 108.800 -0.052 0.000 2.402 255 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 255 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 255 G C 1.549 176.407 174.900 -0.070 0.000 1.162 255 G CA 0.446 45.507 45.100 -0.064 0.000 0.777 255 G HN 0.183 nan 8.290 nan 0.000 0.539 256 N N 0.759 119.415 118.700 -0.074 0.000 2.166 256 N HA -0.052 4.688 4.740 -0.000 0.000 0.186 256 N C 2.152 177.609 175.510 -0.088 0.000 1.019 256 N CA 0.886 53.885 53.050 -0.085 0.000 0.856 256 N CB -0.206 38.233 38.487 -0.080 0.000 0.993 256 N HN 0.375 nan 8.380 nan 0.000 0.426 257 K N 0.393 120.751 120.400 -0.070 0.000 2.057 257 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 257 K C 1.983 178.539 176.600 -0.074 0.000 1.050 257 K CA 0.547 56.792 56.287 -0.070 0.000 0.935 257 K CB -0.218 32.257 32.500 -0.042 0.000 0.715 257 K HN 0.066 nan 8.250 nan 0.000 0.439 258 L N 1.812 123.002 121.223 -0.055 0.000 2.056 258 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 258 L C 2.350 179.190 176.870 -0.050 0.000 1.078 258 L CA 1.733 56.548 54.840 -0.041 0.000 0.749 258 L CB -0.303 41.739 42.059 -0.028 0.000 0.901 258 L HN 0.171 nan 8.230 nan 0.000 0.433 259 E N -0.317 119.846 120.200 -0.062 0.000 2.085 259 E HA -0.340 4.010 4.350 -0.000 0.000 0.194 259 E C 2.156 178.717 176.600 -0.064 0.000 0.994 259 E CA 1.583 57.949 56.400 -0.056 0.000 0.801 259 E CB -0.017 29.635 29.700 -0.080 0.000 0.743 259 E HN 0.393 nan 8.360 nan 0.000 0.453 260 K N 0.998 121.309 120.400 -0.150 0.000 2.057 260 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 260 K C 1.969 178.318 176.600 -0.418 0.000 1.049 260 K CA 1.515 57.620 56.287 -0.303 0.000 0.931 260 K CB 0.055 32.319 32.500 -0.393 0.000 0.714 260 K HN -0.005 nan 8.250 nan 0.000 0.440 261 K N -0.018 120.242 120.400 -0.234 0.000 2.148 261 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 261 K C 1.994 178.604 176.600 0.018 0.000 1.050 261 K CA 1.278 57.510 56.287 -0.092 0.000 0.942 261 K CB -0.090 32.402 32.500 -0.014 0.000 0.724 261 K HN 0.145 nan 8.250 nan 0.000 0.446 262 L N -0.172 121.065 121.223 0.024 0.000 2.109 262 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 262 L C 2.325 179.271 176.870 0.126 0.000 1.086 262 L CA 0.712 55.589 54.840 0.062 0.000 0.760 262 L CB -0.367 41.719 42.059 0.044 0.000 0.910 262 L HN 0.112 nan 8.230 nan 0.000 0.437 263 F N 0.226 120.171 119.950 -0.009 0.000 2.095 263 F HA -0.295 4.232 4.527 -0.000 0.000 0.298 263 F C 2.398 178.393 175.800 0.324 0.000 1.104 263 F CA 1.566 59.620 58.000 0.089 0.000 1.232 263 F CB -0.472 38.529 39.000 0.001 0.000 0.987 263 F HN -0.018 nan 8.300 nan 0.000 0.475 264 Y N 0.469 120.770 120.300 0.002 0.000 2.224 264 Y HA -0.150 4.400 4.550 -0.000 0.000 0.289 264 Y C 2.942 178.845 175.900 0.004 0.000 1.146 264 Y CA 1.048 59.082 58.100 -0.111 0.000 1.182 264 Y CB -1.587 36.849 38.460 -0.040 0.000 0.983 264 Y HN 0.084 nan 8.280 nan 0.000 0.524 265 S N -0.557 115.249 115.700 0.177 0.000 2.399 265 S HA -0.181 4.289 4.470 -0.000 0.000 0.231 265 S C 2.204 176.830 174.600 0.044 0.000 1.022 265 S CA 1.678 59.934 58.200 0.093 0.000 0.983 265 S CB -0.637 62.599 63.200 0.059 0.000 0.803 265 S HN 0.745 nan 8.310 nan 0.000 0.480 266 T N -0.391 114.169 114.554 0.010 0.000 2.881 266 T HA -0.058 4.292 4.350 -0.000 0.000 0.270 266 T C 1.318 175.904 174.700 -0.190 0.000 1.068 266 T CA 0.935 62.967 62.100 -0.114 0.000 1.131 266 T CB -0.695 68.062 68.868 -0.185 0.000 0.871 266 T HN 0.326 nan 8.240 nan 0.000 0.479 267 F N 1.783 121.636 119.950 -0.161 0.000 2.641 267 F HA 0.409 4.936 4.527 -0.000 0.000 0.298 267 F C 2.476 178.218 175.800 -0.096 0.000 1.146 267 F CA 0.196 58.112 58.000 -0.140 0.000 1.464 267 F CB -0.350 38.541 39.000 -0.182 0.000 1.101 267 F HN 0.313 nan 8.300 nan 0.000 0.585 268 A N -0.681 122.160 122.820 0.035 0.000 2.275 268 A HA 0.143 4.463 4.320 -0.000 0.000 0.212 268 A C 1.155 178.698 177.584 -0.069 0.000 1.201 268 A CA 0.590 52.623 52.037 -0.007 0.000 0.843 268 A CB -0.856 18.141 19.000 -0.005 0.000 0.873 268 A HN 0.231 nan 8.150 nan 0.000 0.492 269 T N -4.183 110.314 114.554 -0.095 0.000 2.952 269 T HA 0.394 4.744 4.350 -0.000 0.000 0.286 269 T C 0.075 174.722 174.700 -0.089 0.000 1.024 269 T CA -0.373 61.649 62.100 -0.130 0.000 1.029 269 T CB 1.370 70.164 68.868 -0.123 0.000 1.094 269 T HN 0.064 nan 8.240 nan 0.000 0.515 270 D N 0.354 120.716 120.400 -0.064 0.000 2.194 270 D HA -0.044 4.596 4.640 -0.000 0.000 0.204 270 D C 1.301 177.632 176.300 0.051 0.000 0.964 270 D CA 0.782 54.790 54.000 0.014 0.000 0.846 270 D CB -0.026 40.823 40.800 0.083 0.000 0.962 270 D HN 0.576 nan 8.370 nan 0.000 0.490 271 D N 0.748 121.194 120.400 0.078 0.000 2.178 271 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 271 D C 2.021 178.419 176.300 0.165 0.000 0.980 271 D CA 0.477 54.599 54.000 0.204 0.000 0.842 271 D CB -0.035 40.858 40.800 0.155 0.000 0.948 271 D HN 0.137 nan 8.370 nan 0.000 0.472 272 R N 0.933 121.419 120.500 -0.023 0.000 2.066 272 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 272 R C 2.159 178.402 176.300 -0.096 0.000 1.131 272 R CA 1.026 57.041 56.100 -0.141 0.000 0.955 272 R CB -0.103 29.972 30.300 -0.375 0.000 0.851 272 R HN 0.002 nan 8.270 nan 0.000 0.432 273 R N 0.998 121.457 120.500 -0.068 0.000 2.094 273 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 273 R C 2.185 178.494 176.300 0.016 0.000 1.137 273 R CA 2.259 58.346 56.100 -0.023 0.000 0.943 273 R CB -0.469 29.830 30.300 -0.002 0.000 0.850 273 R HN 0.234 nan 8.270 nan 0.000 0.433 274 E N -0.825 119.399 120.200 0.040 0.000 2.077 274 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 274 E C 1.800 178.403 176.600 0.004 0.000 0.989 274 E CA 1.923 58.333 56.400 0.016 0.000 0.800 274 E CB -0.753 28.953 29.700 0.011 0.000 0.746 274 E HN 0.454 nan 8.360 nan 0.000 0.452 275 G N -0.164 108.715 108.800 0.133 0.000 2.421 275 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 275 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 275 G C 1.633 176.609 174.900 0.128 0.000 1.143 275 G CA 0.798 46.005 45.100 0.179 0.000 0.784 275 G HN 0.237 nan 8.290 nan 0.000 0.541 276 M N 0.872 120.523 119.600 0.084 0.000 2.156 276 M HA -0.019 4.461 4.480 -0.000 0.000 0.264 276 M C 2.921 179.308 176.300 0.145 0.000 1.067 276 M CA 1.423 56.782 55.300 0.098 0.000 1.131 276 M CB -0.128 32.496 32.600 0.039 0.000 1.368 276 M HN 0.387 nan 8.290 nan 0.000 0.416 277 S N 0.716 116.468 115.700 0.087 0.000 2.368 277 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 277 S C 1.980 176.616 174.600 0.061 0.000 1.030 277 S CA 1.345 59.585 58.200 0.067 0.000 0.999 277 S CB -0.222 62.999 63.200 0.034 0.000 0.844 277 S HN 0.446 nan 8.310 nan 0.000 0.459 278 A N 0.247 123.097 122.820 0.050 0.000 1.969 278 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 278 A C 1.949 179.578 177.584 0.076 0.000 1.169 278 A CA 1.313 53.364 52.037 0.024 0.000 0.635 278 A CB -0.964 18.013 19.000 -0.037 0.000 0.810 278 A HN 0.683 nan 8.150 nan 0.000 0.445 279 F N 0.398 120.345 119.950 -0.006 0.000 2.128 279 F HA -0.094 4.433 4.527 -0.000 0.000 0.295 279 F C 2.251 178.057 175.800 0.011 0.000 1.100 279 F CA 1.795 59.801 58.000 0.010 0.000 1.260 279 F CB -0.300 38.718 39.000 0.030 0.000 1.009 279 F HN 0.022 nan 8.300 nan 0.000 0.476 280 V N 0.568 120.540 119.914 0.097 0.000 2.261 280 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 280 V C 1.901 177.956 176.094 -0.065 0.000 1.047 280 V CA 2.285 64.589 62.300 0.006 0.000 1.015 280 V CB -0.724 31.154 31.823 0.091 0.000 0.642 280 V HN 0.308 nan 8.190 nan 0.000 0.446 281 E N -0.014 120.169 120.200 -0.029 0.000 2.526 281 E HA -0.057 4.293 4.350 -0.000 0.000 0.198 281 E C 0.124 176.683 176.600 -0.068 0.000 1.091 281 E CA -0.184 56.192 56.400 -0.040 0.000 0.880 281 E CB -0.016 29.671 29.700 -0.020 0.000 0.873 281 E HN 0.335 nan 8.360 nan 0.000 0.527 282 K N 0.848 121.178 120.400 -0.117 0.000 3.078 282 K HA -0.237 4.083 4.320 -0.000 0.000 0.261 282 K C -0.072 176.480 176.600 -0.079 0.000 0.947 282 K CA 1.068 57.273 56.287 -0.136 0.000 0.702 282 K CB -1.787 30.629 32.500 -0.140 0.000 1.318 282 K HN 0.481 nan 8.250 nan 0.000 0.473 283 R N -1.279 119.188 120.500 -0.056 0.000 2.950 283 R HA 0.536 4.876 4.340 -0.000 0.000 0.253 283 R C -0.354 175.920 176.300 -0.042 0.000 1.168 283 R CA -1.246 54.827 56.100 -0.045 0.000 1.014 283 R CB 1.298 31.572 30.300 -0.044 0.000 1.228 283 R HN -0.006 nan 8.270 nan 0.000 0.487 284 K N 0.590 120.959 120.400 -0.052 0.000 2.249 284 K HA 0.381 4.701 4.320 -0.000 0.000 0.280 284 K C -0.679 175.838 176.600 -0.139 0.000 1.033 284 K CA -0.318 55.926 56.287 -0.071 0.000 0.946 284 K CB 1.314 33.780 32.500 -0.057 0.000 1.005 284 K HN 0.658 nan 8.250 nan 0.000 0.469 285 A N 3.929 126.608 122.820 -0.234 0.000 2.401 285 A HA 0.127 4.447 4.320 -0.000 0.000 0.259 285 A C -0.316 176.936 177.584 -0.552 0.000 1.103 285 A CA -0.442 51.308 52.037 -0.478 0.000 0.789 285 A CB 0.176 18.675 19.000 -0.836 0.000 1.035 285 A HN 0.931 nan 8.150 nan 0.000 0.491 286 N N 2.800 121.230 118.700 -0.450 0.000 2.816 286 N HA 0.309 5.049 4.740 -0.000 0.000 0.236 286 N C -1.429 173.955 175.510 -0.209 0.000 1.076 286 N CA -0.210 52.683 53.050 -0.260 0.000 0.902 286 N CB 0.138 38.553 38.487 -0.121 0.000 1.149 286 N HN 0.428 nan 8.380 nan 0.000 0.506 287 F N 1.529 121.486 119.950 0.012 0.000 2.471 287 F HA 0.220 4.747 4.527 -0.000 0.000 0.353 287 F C 1.637 177.447 175.800 0.018 0.000 1.113 287 F CA -0.102 57.906 58.000 0.013 0.000 1.262 287 F CB 0.962 39.967 39.000 0.008 0.000 1.146 287 F HN 0.219 nan 8.300 nan 0.000 0.578 288 K N 0.968 121.514 120.400 0.243 0.000 2.506 288 K HA 0.079 4.399 4.320 -0.000 0.000 0.204 288 K C -0.801 175.884 176.600 0.141 0.000 1.045 288 K CA -0.105 56.270 56.287 0.147 0.000 1.074 288 K CB 0.229 32.794 32.500 0.109 0.000 0.842 288 K HN 0.597 nan 8.250 nan 0.000 0.514 289 D N 1.757 122.242 120.400 0.141 0.000 2.686 289 D HA -0.254 4.386 4.640 -0.000 0.000 0.235 289 D C -0.306 176.091 176.300 0.163 0.000 1.160 289 D CA 1.352 55.409 54.000 0.095 0.000 0.645 289 D CB -1.245 39.594 40.800 0.065 0.000 1.039 289 D HN 0.542 nan 8.370 nan 0.000 0.423 290 H N 0.000 119.085 119.070 0.025 0.000 2.539 290 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 290 H CA 0.000 56.059 56.048 0.018 0.000 1.023 290 H CB 0.000 29.777 29.762 0.025 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496