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 2jk2_1_B DATA FIRST_RESID 3 DATA SEQUENCE SRKFFVGGNW KMNGRKQSLG ELIGTLNAAK VPADTEVVCA PPTAYIDFAR DATA SEQUENCE QKLDPKIAVA AQNCYKVTNG AFTGEISPGM IKDCGATWVV LGHSERRHVF DATA SEQUENCE GESDELIGQK VAHALAEGLG VIACIGEKLD EREAGITEKV VFEQTKVIAD DATA SEQUENCE NVKDWSKVVL AYEPVWAIGT GKTATPQQAQ EVHEKLRGWL KSNVSDAVAQ DATA SEQUENCE STRIIYGGSV TGATCKELAS QPDVDGFLVG GASLKPEFVD IINAKQ 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.640 174.600 0.067 0.000 1.055 3 S CA 0.000 58.229 58.200 0.049 0.000 1.107 3 S CB 0.000 63.224 63.200 0.041 0.000 0.593 4 R N 1.938 122.483 120.500 0.076 0.000 2.401 4 R HA 0.311 4.578 4.340 -0.122 0.000 0.299 4 R C 0.108 176.486 176.300 0.130 0.000 1.064 4 R CA -0.263 55.894 56.100 0.096 0.000 1.000 4 R CB 0.668 31.022 30.300 0.090 0.000 0.973 4 R HN 0.395 nan 8.270 nan 0.000 0.438 5 K N 3.661 124.148 120.400 0.145 0.000 2.379 5 K HA 0.002 4.249 4.320 -0.122 0.000 0.284 5 K C -0.484 176.260 176.600 0.239 0.000 1.044 5 K CA -0.264 56.132 56.287 0.181 0.000 0.974 5 K CB 0.374 32.977 32.500 0.172 0.000 0.962 5 K HN 0.305 nan 8.250 nan 0.000 0.474 6 F N 5.125 125.123 119.950 0.082 0.000 2.607 6 F HA 0.087 4.543 4.527 -0.119 0.000 0.374 6 F C -0.634 175.243 175.800 0.128 0.000 1.104 6 F CA 0.319 58.364 58.000 0.076 0.000 1.296 6 F CB 0.171 39.191 39.000 0.033 0.000 1.085 6 F HN 0.464 nan 8.300 nan 0.000 0.584 7 F N 6.470 126.104 119.950 -0.528 0.000 2.507 7 F HA 0.600 5.050 4.527 -0.127 0.000 0.328 7 F C -1.660 173.850 175.800 -0.484 0.000 1.136 7 F CA -0.784 56.993 58.000 -0.372 0.000 0.930 7 F CB 1.155 39.994 39.000 -0.269 0.000 1.166 7 F HN 0.107 nan 8.300 nan 0.000 0.436 8 V N 5.728 125.264 119.914 -0.629 0.000 2.376 8 V HA 0.630 4.677 4.120 -0.122 0.000 0.287 8 V C 0.179 176.071 176.094 -0.335 0.000 1.015 8 V CA -0.632 61.467 62.300 -0.335 0.000 0.834 8 V CB 1.266 32.951 31.823 -0.230 0.000 1.001 8 V HN 0.943 nan 8.190 nan 0.000 0.428 9 G N 2.652 111.406 108.800 -0.078 0.000 2.379 9 G HA2 0.612 4.499 3.960 -0.122 0.000 0.327 9 G HA3 0.612 4.499 3.960 -0.122 0.000 0.327 9 G C -0.047 174.989 174.900 0.226 0.000 1.145 9 G CA -0.523 44.579 45.100 0.003 0.000 0.905 9 G HN 0.956 nan 8.290 nan 0.000 0.466 10 G N 0.842 109.702 108.800 0.101 0.000 2.468 10 G HA2 0.373 4.259 3.960 -0.122 0.000 0.315 10 G HA3 0.373 4.259 3.960 -0.122 0.000 0.315 10 G C -0.527 174.300 174.900 -0.122 0.000 1.203 10 G CA -0.605 44.451 45.100 -0.074 0.000 0.962 10 G HN 0.530 nan 8.290 nan 0.000 0.476 11 N N 2.480 121.179 118.700 -0.001 0.000 2.437 11 N HA 0.135 4.802 4.740 -0.122 0.000 0.243 11 N C 0.605 176.186 175.510 0.119 0.000 1.041 11 N CA -1.080 51.952 53.050 -0.030 0.000 0.940 11 N CB 0.512 38.987 38.487 -0.020 0.000 1.133 11 N HN 0.506 nan 8.380 nan 0.000 0.506 12 W N 3.714 124.951 121.300 -0.106 0.000 2.800 12 W HA 0.140 4.728 4.660 -0.120 0.000 0.249 12 W C 1.051 177.532 176.519 -0.064 0.000 1.294 12 W CA -0.359 56.930 57.345 -0.092 0.000 1.402 12 W CB -0.788 28.628 29.460 -0.074 0.000 1.126 12 W HN 0.526 nan 8.180 nan 0.000 0.652 13 K N -1.149 119.316 120.400 0.109 0.000 2.009 13 K HA -0.331 3.915 4.320 -0.122 0.000 0.262 13 K C 0.391 177.037 176.600 0.078 0.000 1.647 13 K CA 1.379 57.684 56.287 0.030 0.000 0.655 13 K CB -1.451 31.053 32.500 0.008 0.000 0.797 13 K HN 0.004 nan 8.250 nan 0.000 0.855 14 M N 2.580 122.217 119.600 0.062 0.000 3.347 14 M HA 0.121 4.528 4.480 -0.122 0.000 0.260 14 M C -1.164 175.187 176.300 0.084 0.000 1.362 14 M CA 0.051 55.395 55.300 0.075 0.000 1.497 14 M CB -0.355 32.278 32.600 0.056 0.000 1.080 14 M HN 0.284 nan 8.290 nan 0.000 0.592 15 N N 1.472 120.241 118.700 0.115 0.000 2.277 15 N HA 0.740 5.407 4.740 -0.122 0.000 0.286 15 N C -0.736 174.820 175.510 0.076 0.000 1.140 15 N CA -0.099 52.994 53.050 0.072 0.000 0.799 15 N CB 2.298 40.800 38.487 0.024 0.000 1.596 15 N HN 0.655 nan 8.380 nan 0.000 0.473 16 G N 1.001 109.805 108.800 0.007 0.000 2.629 16 G HA2 -0.102 3.784 3.960 -0.122 0.000 0.686 16 G HA3 -0.102 3.784 3.960 -0.122 0.000 0.686 16 G C -1.282 173.557 174.900 -0.102 0.000 1.232 16 G CA -0.849 44.197 45.100 -0.091 0.000 0.803 16 G HN 0.478 nan 8.290 nan 0.000 0.638 17 R N 0.023 120.374 120.500 -0.248 0.000 2.950 17 R HA 0.533 4.800 4.340 -0.122 0.000 0.253 17 R C 1.475 177.406 176.300 -0.615 0.000 1.168 17 R CA -0.772 55.124 56.100 -0.340 0.000 1.014 17 R CB 0.683 30.906 30.300 -0.128 0.000 1.228 17 R HN 0.594 nan 8.270 nan 0.000 0.487 18 K N 1.031 121.030 120.400 -0.669 0.000 2.074 18 K HA -0.248 3.998 4.320 -0.122 0.000 0.209 18 K C 1.848 178.264 176.600 -0.306 0.000 1.048 18 K CA 1.810 57.610 56.287 -0.811 0.000 0.926 18 K CB 0.142 32.231 32.500 -0.684 0.000 0.713 18 K HN 0.435 nan 8.250 nan 0.000 0.444 19 Q N 0.650 120.336 119.800 -0.189 0.000 2.016 19 Q HA -0.150 4.117 4.340 -0.122 0.000 0.200 19 Q C 2.256 178.206 176.000 -0.084 0.000 0.978 19 Q CA 2.336 58.089 55.803 -0.083 0.000 0.833 19 Q CB 0.021 28.718 28.738 -0.069 0.000 0.895 19 Q HN 0.385 nan 8.270 nan 0.000 0.427 20 S N -0.234 115.386 115.700 -0.133 0.000 2.383 20 S HA -0.117 4.280 4.470 -0.122 0.000 0.227 20 S C 1.860 176.349 174.600 -0.185 0.000 1.026 20 S CA 0.758 58.872 58.200 -0.145 0.000 0.981 20 S CB -0.303 62.806 63.200 -0.152 0.000 0.818 20 S HN 0.273 nan 8.310 nan 0.000 0.472 21 L N 2.496 123.592 121.223 -0.211 0.000 2.141 21 L HA 0.206 4.472 4.340 -0.122 0.000 0.209 21 L C 2.740 179.600 176.870 -0.016 0.000 1.094 21 L CA 1.377 56.093 54.840 -0.206 0.000 0.763 21 L CB -1.801 40.171 42.059 -0.146 0.000 0.908 21 L HN 0.496 nan 8.230 nan 0.000 0.437 22 G N -1.157 107.714 108.800 0.118 0.000 2.440 22 G HA2 -0.319 3.568 3.960 -0.122 0.000 0.218 22 G HA3 -0.319 3.568 3.960 -0.122 0.000 0.218 22 G C 1.578 176.479 174.900 0.001 0.000 1.154 22 G CA 0.839 46.013 45.100 0.123 0.000 0.767 22 G HN 0.466 nan 8.290 nan 0.000 0.552 23 E N -0.389 119.787 120.200 -0.040 0.000 2.072 23 E HA -0.100 4.177 4.350 -0.122 0.000 0.191 23 E C 2.418 178.966 176.600 -0.087 0.000 0.985 23 E CA 0.730 57.095 56.400 -0.059 0.000 0.801 23 E CB -0.174 29.485 29.700 -0.069 0.000 0.750 23 E HN 0.300 nan 8.360 nan 0.000 0.452 24 L N 1.199 122.329 121.223 -0.156 0.000 2.012 24 L HA -0.173 4.093 4.340 -0.122 0.000 0.210 24 L C 2.104 178.902 176.870 -0.119 0.000 1.073 24 L CA 1.624 56.334 54.840 -0.216 0.000 0.748 24 L CB -0.450 41.322 42.059 -0.477 0.000 0.891 24 L HN 0.227 nan 8.230 nan 0.000 0.431 25 I N -0.618 119.905 120.570 -0.079 0.000 2.226 25 I HA -0.229 3.868 4.170 -0.122 0.000 0.245 25 I C 2.480 178.599 176.117 0.004 0.000 1.100 25 I CA 1.301 62.606 61.300 0.008 0.000 1.374 25 I CB -1.059 36.948 38.000 0.012 0.000 1.057 25 I HN 0.430 nan 8.210 nan 0.000 0.413 26 G N 0.227 109.018 108.800 -0.015 0.000 2.446 26 G HA2 -0.260 3.626 3.960 -0.122 0.000 0.217 26 G HA3 -0.260 3.626 3.960 -0.122 0.000 0.217 26 G C 1.642 176.544 174.900 0.002 0.000 1.168 26 G CA 1.558 46.653 45.100 -0.008 0.000 0.771 26 G HN 0.300 nan 8.290 nan 0.000 0.551 27 T N 1.428 115.981 114.554 -0.003 0.000 2.720 27 T HA -0.057 4.220 4.350 -0.122 0.000 0.268 27 T C 2.428 177.152 174.700 0.040 0.000 1.037 27 T CA 1.107 63.214 62.100 0.011 0.000 1.144 27 T CB -0.217 68.650 68.868 -0.001 0.000 0.864 27 T HN 0.170 nan 8.240 nan 0.000 0.444 28 L N 0.963 122.222 121.223 0.059 0.000 2.093 28 L HA -0.067 4.200 4.340 -0.122 0.000 0.208 28 L C 2.542 179.458 176.870 0.077 0.000 1.085 28 L CA 0.855 55.758 54.840 0.105 0.000 0.755 28 L CB -0.652 41.503 42.059 0.159 0.000 0.904 28 L HN 0.176 nan 8.230 nan 0.000 0.435 29 N N 0.606 119.337 118.700 0.052 0.000 2.166 29 N HA -0.156 4.511 4.740 -0.122 0.000 0.186 29 N C 1.840 177.368 175.510 0.030 0.000 1.019 29 N CA 1.557 54.629 53.050 0.036 0.000 0.856 29 N CB -0.263 38.235 38.487 0.020 0.000 0.993 29 N HN 0.319 nan 8.380 nan 0.000 0.426 30 A N 0.527 123.363 122.820 0.027 0.000 2.014 30 A HA 0.296 4.543 4.320 -0.122 0.000 0.218 30 A C 1.170 178.768 177.584 0.024 0.000 1.163 30 A CA 0.649 52.699 52.037 0.021 0.000 0.652 30 A CB -0.543 18.466 19.000 0.015 0.000 0.808 30 A HN 0.297 nan 8.150 nan 0.000 0.449 31 A N 0.995 123.835 122.820 0.034 0.000 2.498 31 A HA 0.401 4.648 4.320 -0.122 0.000 0.239 31 A C 0.386 177.986 177.584 0.027 0.000 1.068 31 A CA -0.033 52.023 52.037 0.032 0.000 0.766 31 A CB -0.146 18.882 19.000 0.047 0.000 1.003 31 A HN 0.560 nan 8.150 nan 0.000 0.497 32 K N 2.340 122.752 120.400 0.019 0.000 2.267 32 K HA 0.494 4.741 4.320 -0.122 0.000 0.282 32 K C -0.761 175.849 176.600 0.016 0.000 1.078 32 K CA -0.587 55.710 56.287 0.017 0.000 0.903 32 K CB 1.363 33.871 32.500 0.013 0.000 1.111 32 K HN 0.289 nan 8.250 nan 0.000 0.475 33 V N 4.957 124.883 119.914 0.020 0.000 2.461 33 V HA 0.210 4.257 4.120 -0.122 0.000 0.275 33 V C -2.171 173.936 176.094 0.023 0.000 1.047 33 V CA -2.114 60.198 62.300 0.020 0.000 0.955 33 V CB 0.589 32.426 31.823 0.024 0.000 0.988 33 V HN 0.764 nan 8.190 nan 0.000 0.471 34 P HA 0.115 nan 4.420 nan 0.000 0.265 34 P C 0.361 177.682 177.300 0.035 0.000 1.187 34 P CA 0.222 63.336 63.100 0.024 0.000 0.766 34 P CB 0.730 32.444 31.700 0.023 0.000 0.820 35 A N 2.498 125.336 122.820 0.031 0.000 2.248 35 A HA -0.135 4.112 4.320 -0.122 0.000 0.210 35 A C 1.010 178.623 177.584 0.049 0.000 1.174 35 A CA 1.438 53.496 52.037 0.036 0.000 0.750 35 A CB -0.999 18.018 19.000 0.029 0.000 0.780 35 A HN 0.673 nan 8.150 nan 0.000 0.478 36 D N -1.614 118.819 120.400 0.055 0.000 2.398 36 D HA 0.086 4.653 4.640 -0.122 0.000 0.210 36 D C 0.420 176.792 176.300 0.120 0.000 1.094 36 D CA 0.638 54.684 54.000 0.076 0.000 0.839 36 D CB -0.130 40.703 40.800 0.056 0.000 0.963 36 D HN 0.260 nan 8.370 nan 0.000 0.506 37 T N -1.898 112.723 114.554 0.111 0.000 2.807 37 T HA 0.434 4.711 4.350 -0.122 0.000 0.279 37 T C -0.575 174.160 174.700 0.058 0.000 0.993 37 T CA -0.952 61.230 62.100 0.136 0.000 0.970 37 T CB 2.300 71.262 68.868 0.156 0.000 0.950 37 T HN 0.052 nan 8.240 nan 0.000 0.441 38 E N 2.631 122.840 120.200 0.015 0.000 2.115 38 E HA 0.493 4.770 4.350 -0.122 0.000 0.282 38 E C -1.062 175.339 176.600 -0.331 0.000 0.987 38 E CA -0.721 55.633 56.400 -0.078 0.000 0.797 38 E CB 0.737 30.459 29.700 0.037 0.000 1.086 38 E HN 0.538 nan 8.360 nan 0.000 0.397 39 V N 4.965 124.742 119.914 -0.228 0.000 2.513 39 V HA 0.437 4.484 4.120 -0.122 0.000 0.299 39 V C -0.382 175.568 176.094 -0.239 0.000 1.035 39 V CA -0.740 61.416 62.300 -0.241 0.000 0.889 39 V CB 1.733 33.526 31.823 -0.050 0.000 0.988 39 V HN 0.479 nan 8.190 nan 0.000 0.440 40 V N 3.120 122.849 119.914 -0.307 0.000 2.760 40 V HA 0.460 4.507 4.120 -0.122 0.000 0.309 40 V C -0.570 175.427 176.094 -0.161 0.000 1.077 40 V CA -0.481 61.662 62.300 -0.261 0.000 0.910 40 V CB 2.084 33.602 31.823 -0.508 0.000 1.008 40 V HN 0.973 nan 8.190 nan 0.000 0.424 41 C N 3.558 122.743 119.300 -0.192 0.000 2.379 41 C HA 0.843 5.229 4.460 -0.122 0.000 0.323 41 C C 0.608 175.239 174.990 -0.598 0.000 1.262 41 C CA -0.652 58.118 59.018 -0.414 0.000 1.581 41 C CB 0.948 28.462 27.740 -0.377 0.000 2.221 41 C HN 0.997 nan 8.230 nan 0.000 0.497 42 A N 5.457 127.815 122.820 -0.771 0.000 2.511 42 A HA 0.697 4.943 4.320 -0.122 0.000 0.340 42 A C -2.710 174.436 177.584 -0.731 0.000 1.396 42 A CA -1.074 50.623 52.037 -0.568 0.000 0.887 42 A CB 0.006 18.831 19.000 -0.291 0.000 1.145 42 A HN 0.652 nan 8.150 nan 0.000 0.497 43 P HA 0.388 nan 4.420 nan 0.000 0.276 43 P C -2.764 174.550 177.300 0.023 0.000 1.252 43 P CA -1.671 61.264 63.100 -0.276 0.000 0.802 43 P CB -0.144 31.500 31.700 -0.094 0.000 1.035 44 P HA -0.012 nan 4.420 nan 0.000 0.266 44 P C 0.901 178.231 177.300 0.050 0.000 1.193 44 P CA 0.619 63.803 63.100 0.142 0.000 0.770 44 P CB -0.208 31.643 31.700 0.252 0.000 0.836 45 T N 1.569 116.101 114.554 -0.036 0.000 2.803 45 T HA -0.208 4.069 4.350 -0.122 0.000 0.269 45 T C 1.716 176.357 174.700 -0.099 0.000 1.052 45 T CA 1.933 63.997 62.100 -0.060 0.000 1.136 45 T CB -0.581 68.243 68.868 -0.073 0.000 0.864 45 T HN 0.484 nan 8.240 nan 0.000 0.467 46 A N 0.151 122.832 122.820 -0.232 0.000 2.121 46 A HA -0.005 4.242 4.320 -0.122 0.000 0.218 46 A C 1.259 178.637 177.584 -0.344 0.000 1.154 46 A CA 0.966 52.770 52.037 -0.388 0.000 0.679 46 A CB -0.509 18.093 19.000 -0.663 0.000 0.795 46 A HN 0.622 nan 8.150 nan 0.000 0.458 47 Y N -1.323 119.019 120.300 0.070 0.000 2.612 47 Y HA 0.360 4.847 4.550 -0.105 0.000 0.250 47 Y C 1.473 177.480 175.900 0.179 0.000 1.175 47 Y CA -1.213 56.984 58.100 0.162 0.000 1.205 47 Y CB -0.430 38.157 38.460 0.211 0.000 1.201 47 Y HN 0.183 nan 8.280 nan 0.000 0.532 48 I N 0.003 120.682 120.570 0.181 0.000 2.163 48 I HA -0.308 3.788 4.170 -0.122 0.000 0.243 48 I C 2.346 178.534 176.117 0.118 0.000 1.085 48 I CA 1.873 63.233 61.300 0.099 0.000 1.347 48 I CB -0.046 37.975 38.000 0.035 0.000 1.044 48 I HN 0.168 nan 8.210 nan 0.000 0.408 49 D N 0.744 121.226 120.400 0.137 0.000 2.084 49 D HA -0.250 4.317 4.640 -0.122 0.000 0.194 49 D C 2.076 178.477 176.300 0.169 0.000 0.990 49 D CA 1.361 55.436 54.000 0.124 0.000 0.826 49 D CB -0.250 40.619 40.800 0.115 0.000 0.971 49 D HN 0.242 nan 8.370 nan 0.000 0.453 50 F N 1.388 121.407 119.950 0.116 0.000 2.063 50 F HA -0.254 4.197 4.527 -0.127 0.000 0.298 50 F C 2.172 178.039 175.800 0.112 0.000 1.109 50 F CA 2.510 60.588 58.000 0.129 0.000 1.212 50 F CB -0.715 38.411 39.000 0.211 0.000 0.973 50 F HN 0.020 nan 8.300 nan 0.000 0.480 51 A N 0.187 123.087 122.820 0.133 0.000 1.902 51 A HA -0.223 4.023 4.320 -0.122 0.000 0.217 51 A C 2.195 179.743 177.584 -0.060 0.000 1.181 51 A CA 1.877 53.922 52.037 0.013 0.000 0.623 51 A CB -0.837 18.253 19.000 0.150 0.000 0.818 51 A HN 0.442 nan 8.150 nan 0.000 0.443 52 R N 0.135 120.624 120.500 -0.018 0.000 2.096 52 R HA -0.120 4.146 4.340 -0.122 0.000 0.235 52 R C 2.146 178.418 176.300 -0.047 0.000 1.127 52 R CA 2.094 58.182 56.100 -0.021 0.000 0.968 52 R CB -0.606 29.696 30.300 0.003 0.000 0.861 52 R HN 0.702 nan 8.270 nan 0.000 0.440 53 Q N -0.498 119.257 119.800 -0.076 0.000 2.167 53 Q HA -0.072 4.195 4.340 -0.122 0.000 0.202 53 Q C 1.397 177.317 176.000 -0.133 0.000 0.970 53 Q CA 1.165 56.916 55.803 -0.087 0.000 0.855 53 Q CB 0.149 28.844 28.738 -0.072 0.000 0.911 53 Q HN 0.164 nan 8.270 nan 0.000 0.438 54 K N -0.358 119.906 120.400 -0.227 0.000 2.276 54 K HA 0.097 4.344 4.320 -0.122 0.000 0.198 54 K C 0.528 177.061 176.600 -0.112 0.000 1.052 54 K CA 0.032 56.184 56.287 -0.225 0.000 0.984 54 K CB 0.180 32.424 32.500 -0.427 0.000 0.836 54 K HN 0.085 nan 8.250 nan 0.000 0.490 55 L N 3.097 124.277 121.223 -0.073 0.000 2.416 55 L HA 0.067 4.333 4.340 -0.122 0.000 0.272 55 L C 0.634 177.501 176.870 -0.004 0.000 1.161 55 L CA -0.060 54.775 54.840 -0.009 0.000 0.845 55 L CB 0.153 42.225 42.059 0.021 0.000 1.119 55 L HN 0.186 nan 8.230 nan 0.000 0.464 56 D N 6.268 126.675 120.400 0.011 0.000 2.488 56 D HA -0.033 4.534 4.640 -0.122 0.000 0.238 56 D C -1.472 174.841 176.300 0.021 0.000 1.138 56 D CA -0.870 53.139 54.000 0.015 0.000 0.873 56 D CB 1.475 42.289 40.800 0.023 0.000 1.183 56 D HN 0.344 nan 8.370 nan 0.000 0.458 57 P HA -0.206 nan 4.420 nan 0.000 0.222 57 P C 1.136 178.457 177.300 0.034 0.000 1.142 57 P CA 1.321 64.435 63.100 0.024 0.000 0.788 57 P CB -0.057 31.654 31.700 0.019 0.000 0.767 58 K N -0.312 120.109 120.400 0.035 0.000 2.209 58 K HA -0.054 4.192 4.320 -0.122 0.000 0.204 58 K C 0.920 177.548 176.600 0.046 0.000 1.048 58 K CA 0.839 57.151 56.287 0.040 0.000 0.940 58 K CB -0.445 32.077 32.500 0.036 0.000 0.729 58 K HN 0.166 nan 8.250 nan 0.000 0.451 59 I N 1.884 122.482 120.570 0.047 0.000 2.359 59 I HA 0.246 4.343 4.170 -0.122 0.000 0.294 59 I C -0.016 176.131 176.117 0.050 0.000 0.987 59 I CA -1.015 60.313 61.300 0.048 0.000 1.225 59 I CB 1.708 39.748 38.000 0.067 0.000 1.366 59 I HN 0.161 nan 8.210 nan 0.000 0.466 60 A N 6.356 129.211 122.820 0.058 0.000 2.286 60 A HA 0.708 4.955 4.320 -0.122 0.000 0.286 60 A C -0.381 177.239 177.584 0.060 0.000 1.097 60 A CA -0.405 51.700 52.037 0.113 0.000 0.821 60 A CB 0.893 20.057 19.000 0.273 0.000 1.076 60 A HN 0.469 nan 8.150 nan 0.000 0.490 61 V N 0.565 120.527 119.914 0.080 0.000 2.513 61 V HA 0.676 4.723 4.120 -0.122 0.000 0.299 61 V C 0.447 176.589 176.094 0.080 0.000 1.035 61 V CA -0.110 62.192 62.300 0.003 0.000 0.889 61 V CB 1.349 33.155 31.823 -0.029 0.000 0.988 61 V HN 1.211 nan 8.190 nan 0.000 0.440 62 A N 3.274 126.092 122.820 -0.003 0.000 2.365 62 A HA 0.935 5.182 4.320 -0.122 0.000 0.318 62 A C 0.016 177.586 177.584 -0.024 0.000 1.091 62 A CA -0.348 51.727 52.037 0.065 0.000 0.763 62 A CB 1.476 20.520 19.000 0.075 0.000 1.248 62 A HN 1.279 nan 8.150 nan 0.000 0.442 63 A N 0.649 123.477 122.820 0.013 0.000 2.351 63 A HA 0.470 4.717 4.320 -0.122 0.000 0.257 63 A C 0.616 178.185 177.584 -0.025 0.000 1.087 63 A CA -0.240 51.787 52.037 -0.018 0.000 0.798 63 A CB 0.199 19.197 19.000 -0.002 0.000 1.033 63 A HN 0.894 nan 8.150 nan 0.000 0.488 64 Q N -0.277 119.492 119.800 -0.052 0.000 2.432 64 Q HA 0.053 4.319 4.340 -0.122 0.000 0.205 64 Q C -0.186 175.788 176.000 -0.044 0.000 0.945 64 Q CA 0.523 56.287 55.803 -0.065 0.000 0.924 64 Q CB 0.157 28.838 28.738 -0.095 0.000 1.016 64 Q HN 0.728 nan 8.270 nan 0.000 0.503 65 N N -1.107 117.576 118.700 -0.029 0.000 3.545 65 N HA 0.244 4.911 4.740 -0.122 0.000 0.227 65 N C -1.950 173.559 175.510 -0.002 0.000 1.380 65 N CA -0.554 52.486 53.050 -0.017 0.000 0.892 65 N CB 1.189 39.648 38.487 -0.047 0.000 1.441 65 N HN 0.124 nan 8.380 nan 0.000 0.497 66 C N -0.948 118.364 119.300 0.019 0.000 3.320 66 C HA 0.736 5.123 4.460 -0.122 0.000 0.335 66 C C -1.076 173.974 174.990 0.100 0.000 1.430 66 C CA -0.954 58.093 59.018 0.049 0.000 1.271 66 C CB 0.282 28.047 27.740 0.043 0.000 1.609 66 C HN 0.692 nan 8.230 nan 0.000 0.457 67 Y N 1.502 121.766 120.300 -0.061 0.000 2.593 67 Y HA 0.609 5.082 4.550 -0.129 0.000 0.330 67 Y C 1.498 177.341 175.900 -0.095 0.000 1.223 67 Y CA -0.460 57.562 58.100 -0.130 0.000 1.350 67 Y CB 1.207 39.531 38.460 -0.227 0.000 1.499 67 Y HN 0.859 nan 8.280 nan 0.000 0.554 68 K N 0.410 120.278 120.400 -0.887 0.000 2.373 68 K HA 0.407 4.654 4.320 -0.122 0.000 0.202 68 K C -0.994 175.085 176.600 -0.867 0.000 1.025 68 K CA 0.242 56.118 56.287 -0.685 0.000 1.115 68 K CB -0.069 31.976 32.500 -0.758 0.000 0.858 68 K HN 0.253 nan 8.250 nan 0.000 0.525 69 V N -3.614 115.856 119.914 -0.740 0.000 3.102 69 V HA 0.330 4.376 4.120 -0.122 0.000 0.312 69 V C 0.975 176.919 176.094 -0.250 0.000 1.135 69 V CA -0.875 61.016 62.300 -0.681 0.000 1.022 69 V CB 1.477 33.146 31.823 -0.256 0.000 1.056 69 V HN 0.037 nan 8.190 nan 0.000 0.436 70 T N 0.768 115.288 114.554 -0.057 0.000 2.942 70 T HA 0.154 4.431 4.350 -0.122 0.000 0.265 70 T C 0.663 175.439 174.700 0.126 0.000 1.062 70 T CA 1.281 63.484 62.100 0.172 0.000 1.139 70 T CB -0.557 68.416 68.868 0.175 0.000 0.883 70 T HN 0.797 nan 8.240 nan 0.000 0.468 71 N N -0.934 117.836 118.700 0.116 0.000 2.823 71 N HA 0.583 5.250 4.740 -0.122 0.000 0.251 71 N C -0.599 175.028 175.510 0.196 0.000 1.392 71 N CA -0.056 53.073 53.050 0.131 0.000 0.864 71 N CB 1.901 40.438 38.487 0.085 0.000 1.481 71 N HN 0.426 nan 8.380 nan 0.000 0.508 72 G N -0.855 108.064 108.800 0.199 0.000 2.341 72 G HA2 0.424 4.310 3.960 -0.122 0.000 0.293 72 G HA3 0.424 4.310 3.960 -0.122 0.000 0.293 72 G C -1.621 173.266 174.900 -0.023 0.000 1.298 72 G CA -0.187 45.015 45.100 0.170 0.000 0.868 72 G HN 0.572 nan 8.290 nan 0.000 0.540 73 A N -0.033 122.534 122.820 -0.422 0.000 3.063 73 A HA 0.645 4.892 4.320 -0.122 0.000 0.263 73 A C -0.640 176.406 177.584 -0.898 0.000 1.736 73 A CA 0.020 51.735 52.037 -0.536 0.000 1.408 73 A CB -1.198 17.524 19.000 -0.463 0.000 1.108 73 A HN 0.869 nan 8.150 nan 0.000 0.621 74 F N 0.322 120.215 119.950 -0.096 0.000 2.622 74 F HA 0.198 4.650 4.527 -0.125 0.000 0.338 74 F C 0.632 176.335 175.800 -0.162 0.000 1.334 74 F CA -0.596 57.292 58.000 -0.186 0.000 1.179 74 F CB 0.654 39.454 39.000 -0.333 0.000 1.471 74 F HN 0.132 nan 8.300 nan 0.000 0.576 75 T N 1.111 115.644 114.554 -0.036 0.000 2.866 75 T HA 0.336 4.613 4.350 -0.122 0.000 0.293 75 T C 1.188 175.864 174.700 -0.039 0.000 1.005 75 T CA 1.567 63.644 62.100 -0.039 0.000 1.162 75 T CB 0.451 69.289 68.868 -0.052 0.000 0.968 75 T HN 0.992 nan 8.240 nan 0.000 0.530 76 G N 2.720 111.495 108.800 -0.041 0.000 2.175 76 G HA2 -0.177 3.709 3.960 -0.122 0.000 0.244 76 G HA3 -0.177 3.709 3.960 -0.122 0.000 0.244 76 G C 0.001 174.857 174.900 -0.072 0.000 0.982 76 G CA -0.273 44.792 45.100 -0.058 0.000 0.641 76 G HN 0.621 nan 8.290 nan 0.000 0.527 77 E N 0.013 120.175 120.200 -0.063 0.000 2.243 77 E HA 0.771 5.047 4.350 -0.122 0.000 0.260 77 E C 0.582 177.175 176.600 -0.012 0.000 0.985 77 E CA -0.352 56.006 56.400 -0.070 0.000 0.858 77 E CB 1.994 31.594 29.700 -0.167 0.000 1.210 77 E HN 0.871 nan 8.360 nan 0.000 0.411 78 I N -2.573 118.004 120.570 0.012 0.000 2.865 78 I HA 0.558 4.655 4.170 -0.122 0.000 0.302 78 I C -0.268 175.894 176.117 0.074 0.000 1.140 78 I CA -0.872 60.450 61.300 0.035 0.000 1.021 78 I CB 2.288 40.295 38.000 0.011 0.000 1.233 78 I HN 0.385 nan 8.210 nan 0.000 0.427 79 S N 2.411 118.161 115.700 0.083 0.000 2.638 79 S HA 0.626 5.023 4.470 -0.122 0.000 0.298 79 S C -2.152 172.490 174.600 0.069 0.000 1.111 79 S CA -1.410 56.859 58.200 0.116 0.000 1.027 79 S CB 1.560 64.851 63.200 0.150 0.000 1.064 79 S HN 0.579 nan 8.310 nan 0.000 0.525 80 P HA -0.052 nan 4.420 nan 0.000 0.217 80 P C 1.677 178.954 177.300 -0.038 0.000 1.151 80 P CA 1.850 64.927 63.100 -0.038 0.000 0.849 80 P CB -0.438 31.159 31.700 -0.171 0.000 0.787 81 G N -0.914 107.882 108.800 -0.007 0.000 2.418 81 G HA2 -0.261 3.625 3.960 -0.122 0.000 0.217 81 G HA3 -0.261 3.625 3.960 -0.122 0.000 0.217 81 G C 1.434 176.336 174.900 0.003 0.000 1.158 81 G CA 0.935 46.032 45.100 -0.004 0.000 0.771 81 G HN 0.231 nan 8.290 nan 0.000 0.545 82 M N -0.183 119.428 119.600 0.018 0.000 2.175 82 M HA 0.113 4.520 4.480 -0.122 0.000 0.264 82 M C 2.518 178.822 176.300 0.006 0.000 1.063 82 M CA 0.992 56.301 55.300 0.015 0.000 1.119 82 M CB -0.296 32.318 32.600 0.023 0.000 1.377 82 M HN 0.176 nan 8.290 nan 0.000 0.415 83 I N 0.298 120.869 120.570 0.001 0.000 2.179 83 I HA -0.296 3.800 4.170 -0.122 0.000 0.242 83 I C 2.353 178.463 176.117 -0.012 0.000 1.088 83 I CA 1.454 62.752 61.300 -0.003 0.000 1.357 83 I CB -0.387 37.610 38.000 -0.006 0.000 1.051 83 I HN 0.240 nan 8.210 nan 0.000 0.409 84 K N 0.309 120.693 120.400 -0.026 0.000 2.063 84 K HA -0.260 3.986 4.320 -0.122 0.000 0.208 84 K C 1.778 178.367 176.600 -0.020 0.000 1.048 84 K CA 1.994 58.260 56.287 -0.035 0.000 0.928 84 K CB -0.312 32.156 32.500 -0.052 0.000 0.713 84 K HN 0.227 nan 8.250 nan 0.000 0.442 85 D N 0.241 120.635 120.400 -0.011 0.000 2.218 85 D HA -0.131 4.435 4.640 -0.122 0.000 0.204 85 D C 1.081 177.383 176.300 0.003 0.000 0.976 85 D CA 0.853 54.851 54.000 -0.003 0.000 0.853 85 D CB 0.040 40.841 40.800 0.002 0.000 0.939 85 D HN 0.169 nan 8.370 nan 0.000 0.481 86 C N -0.721 118.583 119.300 0.006 0.000 2.576 86 C HA 0.489 4.876 4.460 -0.122 0.000 0.267 86 C C 1.882 176.879 174.990 0.012 0.000 1.364 86 C CA 0.440 59.467 59.018 0.015 0.000 1.723 86 C CB -0.921 26.832 27.740 0.021 0.000 1.778 86 C HN 0.624 nan 8.230 nan 0.000 0.572 87 G N 0.327 109.129 108.800 0.003 0.000 2.176 87 G HA2 -0.067 3.819 3.960 -0.122 0.000 0.253 87 G HA3 -0.067 3.819 3.960 -0.122 0.000 0.253 87 G C 0.138 175.041 174.900 0.005 0.000 0.979 87 G CA 0.189 45.290 45.100 0.002 0.000 0.641 87 G HN 0.883 nan 8.290 nan 0.000 0.530 88 A N 0.042 122.866 122.820 0.006 0.000 2.340 88 A HA 0.771 5.018 4.320 -0.122 0.000 0.268 88 A C 1.342 178.927 177.584 0.001 0.000 1.100 88 A CA 1.220 53.269 52.037 0.021 0.000 0.803 88 A CB 0.594 19.608 19.000 0.023 0.000 1.043 88 A HN 1.450 nan 8.150 nan 0.000 0.488 89 T N -2.780 111.789 114.554 0.024 0.000 3.043 89 T HA 0.323 4.600 4.350 -0.122 0.000 0.272 89 T C -0.318 174.198 174.700 -0.307 0.000 0.990 89 T CA -0.129 61.890 62.100 -0.134 0.000 0.897 89 T CB -0.242 68.530 68.868 -0.160 0.000 1.111 89 T HN 0.568 nan 8.240 nan 0.000 0.529 90 W N 0.075 121.371 121.300 -0.007 0.000 3.031 90 W HA 0.747 5.328 4.660 -0.133 0.000 0.337 90 W C -1.360 175.147 176.519 -0.020 0.000 1.187 90 W CA -1.099 56.247 57.345 0.002 0.000 1.166 90 W CB 1.971 31.460 29.460 0.049 0.000 1.437 90 W HN -0.050 nan 8.180 nan 0.000 0.551 91 V N 2.546 122.612 119.914 0.254 0.000 2.760 91 V HA 0.627 4.674 4.120 -0.122 0.000 0.309 91 V C -1.303 174.871 176.094 0.135 0.000 1.077 91 V CA -0.994 61.386 62.300 0.134 0.000 0.910 91 V CB 1.914 33.770 31.823 0.055 0.000 1.008 91 V HN 0.334 nan 8.190 nan 0.000 0.424 92 V N 7.889 127.853 119.914 0.083 0.000 2.488 92 V HA 0.448 4.495 4.120 -0.122 0.000 0.277 92 V C 0.029 176.156 176.094 0.056 0.000 1.046 92 V CA -0.076 62.266 62.300 0.070 0.000 0.986 92 V CB 0.978 32.831 31.823 0.049 0.000 0.989 92 V HN 0.678 nan 8.190 nan 0.000 0.475 93 L N 3.568 124.824 121.223 0.054 0.000 2.401 93 L HA 0.738 5.004 4.340 -0.122 0.000 0.266 93 L C 0.948 177.838 176.870 0.034 0.000 0.991 93 L CA -0.354 54.507 54.840 0.034 0.000 0.818 93 L CB 1.982 44.046 42.059 0.009 0.000 1.321 93 L HN 0.820 nan 8.230 nan 0.000 0.413 94 G N 0.279 109.096 108.800 0.028 0.000 2.143 94 G HA2 -0.263 3.623 3.960 -0.122 0.000 0.248 94 G HA3 -0.263 3.623 3.960 -0.122 0.000 0.248 94 G C 0.323 175.229 174.900 0.009 0.000 0.991 94 G CA 0.057 45.160 45.100 0.004 0.000 0.689 94 G HN 0.792 nan 8.290 nan 0.000 0.522 95 H N 1.286 120.344 119.070 -0.020 0.000 3.038 95 H HA 0.194 4.684 4.556 -0.111 0.000 0.338 95 H C 2.151 177.468 175.328 -0.020 0.000 1.041 95 H CA 1.217 57.258 56.048 -0.012 0.000 1.394 95 H CB 0.862 30.626 29.762 0.004 0.000 1.357 95 H HN 0.417 nan 8.280 nan 0.000 0.600 96 S N 3.197 118.644 115.700 -0.422 0.000 2.392 96 S HA -0.238 4.159 4.470 -0.122 0.000 0.232 96 S C 1.569 176.228 174.600 0.097 0.000 1.041 96 S CA 1.750 59.878 58.200 -0.119 0.000 1.026 96 S CB -0.170 62.965 63.200 -0.109 0.000 0.845 96 S HN 0.767 nan 8.310 nan 0.000 0.465 97 E N 0.757 121.153 120.200 0.327 0.000 2.106 97 E HA -0.017 4.260 4.350 -0.122 0.000 0.192 97 E C 2.457 179.249 176.600 0.319 0.000 0.984 97 E CA 0.730 57.324 56.400 0.324 0.000 0.806 97 E CB -0.023 29.896 29.700 0.365 0.000 0.750 97 E HN 0.299 nan 8.360 nan 0.000 0.458 98 R N 0.747 121.413 120.500 0.276 0.000 2.081 98 R HA -0.029 4.238 4.340 -0.122 0.000 0.235 98 R C 2.159 178.522 176.300 0.104 0.000 1.131 98 R CA 1.177 57.413 56.100 0.227 0.000 0.960 98 R CB -0.538 29.830 30.300 0.114 0.000 0.856 98 R HN 0.193 nan 8.270 nan 0.000 0.436 99 R N -0.627 119.817 120.500 -0.094 0.000 2.075 99 R HA -0.065 4.202 4.340 -0.122 0.000 0.232 99 R C 1.762 177.867 176.300 -0.324 0.000 1.126 99 R CA 1.590 57.491 56.100 -0.331 0.000 0.963 99 R CB -0.211 29.657 30.300 -0.719 0.000 0.858 99 R HN 0.500 nan 8.270 nan 0.000 0.435 100 H N -1.527 117.572 119.070 0.049 0.000 2.729 100 H HA 0.134 4.619 4.556 -0.118 0.000 0.263 100 H C 1.700 176.997 175.328 -0.052 0.000 0.961 100 H CA 0.058 56.108 56.048 0.003 0.000 1.217 100 H CB 0.749 30.510 29.762 -0.003 0.000 1.447 100 H HN -0.096 nan 8.280 nan 0.000 0.496 101 V N -0.383 119.520 119.914 -0.019 0.000 2.575 101 V HA -0.052 3.995 4.120 -0.122 0.000 0.242 101 V C 0.795 176.581 176.094 -0.513 0.000 1.045 101 V CA 1.241 63.349 62.300 -0.320 0.000 1.065 101 V CB -0.097 31.422 31.823 -0.506 0.000 0.717 101 V HN 0.279 nan 8.190 nan 0.000 0.467 102 F N 0.607 120.573 119.950 0.026 0.000 2.678 102 F HA 0.525 5.042 4.527 -0.017 0.000 0.305 102 F C 1.771 177.577 175.800 0.010 0.000 1.090 102 F CA 0.428 58.438 58.000 0.016 0.000 1.272 102 F CB -0.089 38.918 39.000 0.012 0.000 1.060 102 F HN 0.224 nan 8.300 nan 0.000 0.576 103 G N 1.224 110.083 108.800 0.097 0.000 2.249 103 G HA2 -0.310 3.576 3.960 -0.122 0.000 0.273 103 G HA3 -0.310 3.576 3.960 -0.122 0.000 0.273 103 G C -0.000 174.935 174.900 0.059 0.000 1.036 103 G CA -0.157 44.979 45.100 0.060 0.000 0.824 103 G HN 0.428 nan 8.290 nan 0.000 0.504 104 E N 0.962 121.196 120.200 0.057 0.000 2.366 104 E HA 0.349 4.626 4.350 -0.122 0.000 0.266 104 E C 1.119 177.721 176.600 0.004 0.000 1.015 104 E CA 0.462 56.885 56.400 0.038 0.000 0.906 104 E CB 0.617 30.340 29.700 0.038 0.000 0.979 104 E HN 0.579 nan 8.360 nan 0.000 0.443 105 S N 2.592 118.300 115.700 0.013 0.000 2.603 105 S HA 0.066 4.463 4.470 -0.122 0.000 0.268 105 S C 0.765 175.363 174.600 -0.004 0.000 1.317 105 S CA -0.778 57.426 58.200 0.007 0.000 1.012 105 S CB 1.294 64.504 63.200 0.016 0.000 0.926 105 S HN 0.451 nan 8.310 nan 0.000 0.539 106 D N 0.822 121.221 120.400 -0.002 0.000 2.123 106 D HA -0.167 4.400 4.640 -0.122 0.000 0.196 106 D C 1.703 177.998 176.300 -0.008 0.000 0.992 106 D CA 1.549 55.547 54.000 -0.005 0.000 0.833 106 D CB -0.110 40.694 40.800 0.006 0.000 0.954 106 D HN 0.857 nan 8.370 nan 0.000 0.455 107 E N 0.702 120.899 120.200 -0.004 0.000 2.058 107 E HA -0.165 4.112 4.350 -0.122 0.000 0.194 107 E C 2.379 178.960 176.600 -0.031 0.000 0.997 107 E CA 0.460 56.853 56.400 -0.012 0.000 0.801 107 E CB -0.105 29.592 29.700 -0.005 0.000 0.746 107 E HN 0.191 nan 8.360 nan 0.000 0.450 108 L N 0.875 122.080 121.223 -0.029 0.000 2.012 108 L HA -0.214 4.053 4.340 -0.122 0.000 0.210 108 L C 2.440 179.271 176.870 -0.064 0.000 1.073 108 L CA 1.387 56.196 54.840 -0.052 0.000 0.748 108 L CB -0.342 41.707 42.059 -0.016 0.000 0.891 108 L HN 0.296 nan 8.230 nan 0.000 0.431 109 I N -0.307 120.239 120.570 -0.040 0.000 2.163 109 I HA -0.252 3.845 4.170 -0.122 0.000 0.243 109 I C 2.622 178.708 176.117 -0.051 0.000 1.085 109 I CA 1.388 62.664 61.300 -0.040 0.000 1.347 109 I CB -0.880 37.103 38.000 -0.029 0.000 1.044 109 I HN 0.336 nan 8.210 nan 0.000 0.408 110 G N 0.007 108.780 108.800 -0.045 0.000 2.476 110 G HA2 -0.283 3.604 3.960 -0.122 0.000 0.218 110 G HA3 -0.283 3.604 3.960 -0.122 0.000 0.218 110 G C 1.566 176.428 174.900 -0.063 0.000 1.164 110 G CA 0.660 45.731 45.100 -0.047 0.000 0.768 110 G HN 0.425 nan 8.290 nan 0.000 0.560 111 Q N 0.050 119.802 119.800 -0.080 0.000 2.124 111 Q HA -0.053 4.214 4.340 -0.122 0.000 0.202 111 Q C 2.621 178.553 176.000 -0.114 0.000 0.977 111 Q CA 1.324 57.062 55.803 -0.108 0.000 0.850 111 Q CB -0.113 28.532 28.738 -0.156 0.000 0.901 111 Q HN 0.445 nan 8.270 nan 0.000 0.429 112 K N -0.010 120.318 120.400 -0.121 0.000 2.057 112 K HA -0.097 4.149 4.320 -0.122 0.000 0.206 112 K C 2.130 178.698 176.600 -0.053 0.000 1.050 112 K CA 1.232 57.464 56.287 -0.092 0.000 0.935 112 K CB -0.112 32.339 32.500 -0.082 0.000 0.715 112 K HN 0.002 nan 8.250 nan 0.000 0.439 113 V N 1.740 121.615 119.914 -0.066 0.000 2.255 113 V HA -0.311 3.736 4.120 -0.122 0.000 0.247 113 V C 2.424 178.463 176.094 -0.092 0.000 1.051 113 V CA 2.167 64.416 62.300 -0.084 0.000 1.018 113 V CB -0.818 30.945 31.823 -0.100 0.000 0.641 113 V HN 0.388 nan 8.190 nan 0.000 0.445 114 A N -1.067 121.709 122.820 -0.074 0.000 1.892 114 A HA -0.327 3.919 4.320 -0.122 0.000 0.218 114 A C 2.266 179.829 177.584 -0.034 0.000 1.188 114 A CA 2.309 54.309 52.037 -0.062 0.000 0.631 114 A CB -0.970 18.004 19.000 -0.044 0.000 0.822 114 A HN 0.744 nan 8.150 nan 0.000 0.447 115 H N -0.532 118.468 119.070 -0.117 0.000 2.326 115 H HA -0.025 4.454 4.556 -0.129 0.000 0.301 115 H C 2.388 177.656 175.328 -0.099 0.000 1.081 115 H CA 1.351 57.333 56.048 -0.111 0.000 1.334 115 H CB -0.065 29.615 29.762 -0.136 0.000 1.385 115 H HN 0.441 nan 8.280 nan 0.000 0.504 116 A N 1.400 124.109 122.820 -0.186 0.000 1.883 116 A HA -0.153 4.094 4.320 -0.122 0.000 0.217 116 A C 2.719 180.169 177.584 -0.224 0.000 1.186 116 A CA 1.469 53.375 52.037 -0.218 0.000 0.624 116 A CB -0.931 18.000 19.000 -0.115 0.000 0.822 116 A HN 0.424 nan 8.150 nan 0.000 0.444 117 L N -0.928 120.186 121.223 -0.183 0.000 2.056 117 L HA -0.183 4.084 4.340 -0.122 0.000 0.207 117 L C 3.113 179.881 176.870 -0.170 0.000 1.078 117 L CA 0.994 55.727 54.840 -0.178 0.000 0.749 117 L CB -0.611 41.343 42.059 -0.175 0.000 0.901 117 L HN 0.448 nan 8.230 nan 0.000 0.433 118 A N -0.406 122.316 122.820 -0.164 0.000 1.940 118 A HA -0.198 4.048 4.320 -0.122 0.000 0.219 118 A C 2.090 179.574 177.584 -0.167 0.000 1.176 118 A CA 1.524 53.478 52.037 -0.137 0.000 0.631 118 A CB -0.329 18.616 19.000 -0.093 0.000 0.814 118 A HN 0.365 nan 8.150 nan 0.000 0.446 119 E N -1.339 118.707 120.200 -0.257 0.000 2.502 119 E HA 0.140 4.417 4.350 -0.122 0.000 0.194 119 E C 1.187 177.680 176.600 -0.178 0.000 1.062 119 E CA 0.669 56.925 56.400 -0.240 0.000 0.867 119 E CB -0.193 29.292 29.700 -0.359 0.000 0.888 119 E HN 0.825 nan 8.360 nan 0.000 0.510 120 G N 1.445 110.141 108.800 -0.173 0.000 2.136 120 G HA2 -0.262 3.625 3.960 -0.122 0.000 0.242 120 G HA3 -0.262 3.625 3.960 -0.122 0.000 0.242 120 G C -0.032 174.750 174.900 -0.197 0.000 0.989 120 G CA 0.236 45.238 45.100 -0.163 0.000 0.682 120 G HN 0.196 nan 8.290 nan 0.000 0.522 121 L N 1.242 122.340 121.223 -0.209 0.000 2.399 121 L HA 0.767 5.034 4.340 -0.122 0.000 0.266 121 L C 1.204 177.891 176.870 -0.305 0.000 1.114 121 L CA 0.230 54.930 54.840 -0.233 0.000 0.804 121 L CB 1.060 43.019 42.059 -0.167 0.000 1.146 121 L HN 0.331 nan 8.230 nan 0.000 0.451 122 G N 2.596 111.098 108.800 -0.496 0.000 2.476 122 G HA2 0.512 4.399 3.960 -0.122 0.000 0.269 122 G HA3 0.512 4.399 3.960 -0.122 0.000 0.269 122 G C -1.305 173.541 174.900 -0.090 0.000 1.195 122 G CA -0.358 44.352 45.100 -0.650 0.000 0.843 122 G HN 0.479 nan 8.290 nan 0.000 0.545 123 V N 2.068 122.057 119.914 0.125 0.000 2.531 123 V HA 0.315 4.362 4.120 -0.122 0.000 0.301 123 V C -0.193 176.067 176.094 0.277 0.000 1.034 123 V CA -0.515 61.900 62.300 0.190 0.000 0.865 123 V CB 1.689 33.515 31.823 0.005 0.000 0.995 123 V HN 0.623 nan 8.190 nan 0.000 0.424 124 I N 4.626 125.327 120.570 0.218 0.000 2.287 124 I HA 0.562 4.659 4.170 -0.122 0.000 0.290 124 I C 0.596 176.735 176.117 0.037 0.000 1.069 124 I CA -0.084 61.247 61.300 0.052 0.000 1.237 124 I CB 1.190 39.190 38.000 0.000 0.000 1.418 124 I HN 0.671 nan 8.210 nan 0.000 0.481 125 A N 6.375 129.202 122.820 0.012 0.000 2.260 125 A HA 0.566 4.813 4.320 -0.122 0.000 0.314 125 A C -0.383 177.205 177.584 0.007 0.000 1.257 125 A CA -0.391 51.650 52.037 0.006 0.000 0.871 125 A CB 0.348 19.339 19.000 -0.015 0.000 1.166 125 A HN 0.766 nan 8.150 nan 0.000 0.522 126 C N 2.981 122.283 119.300 0.004 0.000 2.350 126 C HA 0.756 5.142 4.460 -0.122 0.000 0.348 126 C C 0.234 175.213 174.990 -0.018 0.000 1.260 126 C CA -0.360 58.648 59.018 -0.017 0.000 1.966 126 C CB -0.563 27.146 27.740 -0.051 0.000 2.380 126 C HN 0.788 nan 8.230 nan 0.000 0.535 127 I N 0.432 121.004 120.570 0.004 0.000 3.074 127 I HA 1.058 5.155 4.170 -0.122 0.000 0.310 127 I C -0.115 176.045 176.117 0.072 0.000 1.153 127 I CA -0.471 60.856 61.300 0.044 0.000 0.993 127 I CB 2.018 40.061 38.000 0.072 0.000 1.237 127 I HN 0.929 nan 8.210 nan 0.000 0.443 128 G N 1.656 110.528 108.800 0.120 0.000 2.376 128 G HA2 0.432 4.319 3.960 -0.122 0.000 0.302 128 G HA3 0.432 4.319 3.960 -0.122 0.000 0.302 128 G C -2.025 172.980 174.900 0.174 0.000 1.586 128 G CA -0.759 44.427 45.100 0.144 0.000 0.907 128 G HN 0.987 nan 8.290 nan 0.000 0.655 129 E N 1.226 121.576 120.200 0.249 0.000 2.214 129 E HA 0.565 4.842 4.350 -0.122 0.000 0.274 129 E C -0.290 176.423 176.600 0.187 0.000 0.977 129 E CA -0.484 56.029 56.400 0.188 0.000 0.827 129 E CB 1.972 31.764 29.700 0.153 0.000 1.130 129 E HN 0.451 nan 8.360 nan 0.000 0.394 130 K N 1.180 121.613 120.400 0.055 0.000 2.117 130 K HA 0.127 4.374 4.320 -0.122 0.000 0.240 130 K C 1.051 177.720 176.600 0.116 0.000 1.031 130 K CA -0.662 55.626 56.287 0.003 0.000 0.909 130 K CB 0.461 32.870 32.500 -0.152 0.000 1.097 130 K HN 0.296 nan 8.250 nan 0.000 0.492 131 L N 2.155 123.447 121.223 0.114 0.000 2.012 131 L HA -0.225 4.041 4.340 -0.122 0.000 0.210 131 L C 1.835 178.736 176.870 0.052 0.000 1.073 131 L CA 1.987 56.912 54.840 0.142 0.000 0.748 131 L CB -0.722 41.407 42.059 0.116 0.000 0.891 131 L HN 0.884 nan 8.230 nan 0.000 0.431 132 D N -1.273 119.137 120.400 0.017 0.000 2.182 132 D HA -0.274 4.293 4.640 -0.122 0.000 0.201 132 D C 1.587 177.879 176.300 -0.013 0.000 0.986 132 D CA 1.744 55.743 54.000 -0.002 0.000 0.847 132 D CB -0.257 40.538 40.800 -0.008 0.000 0.942 132 D HN 0.595 nan 8.370 nan 0.000 0.467 133 E N 0.073 120.266 120.200 -0.011 0.000 2.112 133 E HA -0.082 4.195 4.350 -0.122 0.000 0.190 133 E C 2.265 178.827 176.600 -0.065 0.000 0.979 133 E CA 0.372 56.758 56.400 -0.024 0.000 0.814 133 E CB 0.044 29.742 29.700 -0.004 0.000 0.762 133 E HN 0.074 nan 8.360 nan 0.000 0.460 134 R N 1.400 121.847 120.500 -0.088 0.000 2.073 134 R HA -0.125 4.141 4.340 -0.122 0.000 0.234 134 R C 1.939 178.128 176.300 -0.184 0.000 1.134 134 R CA 1.373 57.334 56.100 -0.231 0.000 0.952 134 R CB -0.011 30.044 30.300 -0.409 0.000 0.850 134 R HN 0.011 nan 8.270 nan 0.000 0.433 135 E N -0.036 120.101 120.200 -0.104 0.000 2.204 135 E HA -0.099 4.178 4.350 -0.122 0.000 0.194 135 E C 1.512 178.073 176.600 -0.065 0.000 0.989 135 E CA 1.212 57.568 56.400 -0.074 0.000 0.824 135 E CB -0.124 29.557 29.700 -0.032 0.000 0.756 135 E HN 0.477 nan 8.360 nan 0.000 0.477 136 A N 0.183 122.966 122.820 -0.061 0.000 2.238 136 A HA 0.278 4.524 4.320 -0.122 0.000 0.208 136 A C 1.576 179.122 177.584 -0.062 0.000 1.177 136 A CA 0.817 52.824 52.037 -0.049 0.000 0.804 136 A CB -0.248 18.730 19.000 -0.035 0.000 0.823 136 A HN 0.224 nan 8.150 nan 0.000 0.482 137 G N -0.399 108.347 108.800 -0.091 0.000 2.246 137 G HA2 -0.196 3.691 3.960 -0.122 0.000 0.273 137 G HA3 -0.196 3.691 3.960 -0.122 0.000 0.273 137 G C 0.275 175.118 174.900 -0.095 0.000 1.055 137 G CA 0.390 45.428 45.100 -0.102 0.000 0.851 137 G HN 0.406 nan 8.290 nan 0.000 0.500 138 I N 0.778 121.290 120.570 -0.096 0.000 3.927 138 I HA 0.096 4.193 4.170 -0.122 0.000 0.332 138 I C 2.166 178.218 176.117 -0.108 0.000 1.485 138 I CA 0.799 62.049 61.300 -0.082 0.000 1.131 138 I CB -0.862 37.108 38.000 -0.049 0.000 1.092 138 I HN 0.133 nan 8.210 nan 0.000 0.410 139 T N 1.287 115.756 114.554 -0.142 0.000 2.597 139 T HA -0.229 4.048 4.350 -0.122 0.000 0.267 139 T C 1.750 176.309 174.700 -0.235 0.000 1.053 139 T CA 1.935 63.944 62.100 -0.152 0.000 1.165 139 T CB 0.006 68.765 68.868 -0.182 0.000 0.863 139 T HN 0.425 nan 8.240 nan 0.000 0.427 140 E N 0.558 120.550 120.200 -0.348 0.000 2.051 140 E HA -0.163 4.113 4.350 -0.122 0.000 0.192 140 E C 2.341 178.554 176.600 -0.646 0.000 0.991 140 E CA 1.033 57.006 56.400 -0.712 0.000 0.799 140 E CB -0.152 29.156 29.700 -0.653 0.000 0.748 140 E HN 0.425 nan 8.360 nan 0.000 0.449 141 K N 0.961 121.202 120.400 -0.264 0.000 2.032 141 K HA -0.179 4.068 4.320 -0.122 0.000 0.209 141 K C 2.130 178.706 176.600 -0.040 0.000 1.048 141 K CA 1.439 57.681 56.287 -0.075 0.000 0.927 141 K CB -0.048 32.439 32.500 -0.022 0.000 0.712 141 K HN -0.051 nan 8.250 nan 0.000 0.441 142 V N 1.217 121.094 119.914 -0.062 0.000 2.237 142 V HA -0.260 3.787 4.120 -0.122 0.000 0.245 142 V C 2.396 178.485 176.094 -0.009 0.000 1.046 142 V CA 1.954 64.247 62.300 -0.011 0.000 1.007 142 V CB -0.534 31.295 31.823 0.011 0.000 0.638 142 V HN 0.457 nan 8.190 nan 0.000 0.445 143 V N -2.571 117.309 119.914 -0.056 0.000 2.490 143 V HA -0.202 3.844 4.120 -0.122 0.000 0.250 143 V C 2.343 178.436 176.094 -0.001 0.000 1.061 143 V CA 1.862 64.147 62.300 -0.025 0.000 1.064 143 V CB -1.112 30.691 31.823 -0.033 0.000 0.670 143 V HN 0.330 nan 8.190 nan 0.000 0.461 144 F N 1.383 121.219 119.950 -0.190 0.000 2.146 144 F HA 0.041 4.494 4.527 -0.124 0.000 0.298 144 F C 2.617 178.241 175.800 -0.294 0.000 1.096 144 F CA 1.377 59.161 58.000 -0.359 0.000 1.275 144 F CB -1.115 37.821 39.000 -0.107 0.000 1.008 144 F HN 0.282 nan 8.300 nan 0.000 0.480 145 E N -0.163 120.088 120.200 0.085 0.000 2.085 145 E HA -0.247 4.029 4.350 -0.122 0.000 0.194 145 E C 2.158 178.753 176.600 -0.009 0.000 0.994 145 E CA 1.426 57.858 56.400 0.053 0.000 0.801 145 E CB -0.212 29.525 29.700 0.062 0.000 0.743 145 E HN 0.523 nan 8.360 nan 0.000 0.453 146 Q N -0.312 119.473 119.800 -0.025 0.000 2.079 146 Q HA -0.107 4.159 4.340 -0.122 0.000 0.200 146 Q C 2.224 178.170 176.000 -0.091 0.000 0.974 146 Q CA 1.664 57.446 55.803 -0.034 0.000 0.840 146 Q CB 0.005 28.739 28.738 -0.006 0.000 0.898 146 Q HN 0.210 nan 8.270 nan 0.000 0.430 147 T N 1.117 115.548 114.554 -0.205 0.000 2.821 147 T HA -0.147 4.130 4.350 -0.122 0.000 0.267 147 T C 1.657 176.113 174.700 -0.408 0.000 1.046 147 T CA 1.188 63.079 62.100 -0.348 0.000 1.139 147 T CB -0.087 68.417 68.868 -0.605 0.000 0.871 147 T HN 0.238 nan 8.240 nan 0.000 0.454 148 K N 0.974 121.130 120.400 -0.408 0.000 2.032 148 K HA -0.109 4.138 4.320 -0.122 0.000 0.209 148 K C 2.166 178.821 176.600 0.092 0.000 1.048 148 K CA 1.249 57.533 56.287 -0.005 0.000 0.927 148 K CB -0.325 32.290 32.500 0.191 0.000 0.712 148 K HN 0.154 nan 8.250 nan 0.000 0.441 149 V N 1.609 121.540 119.914 0.029 0.000 2.343 149 V HA -0.256 3.791 4.120 -0.122 0.000 0.247 149 V C 2.303 178.411 176.094 0.023 0.000 1.051 149 V CA 1.733 64.053 62.300 0.033 0.000 1.036 149 V CB -0.360 31.470 31.823 0.012 0.000 0.654 149 V HN 0.316 nan 8.190 nan 0.000 0.451 150 I N 0.570 121.144 120.570 0.006 0.000 2.142 150 I HA -0.261 3.836 4.170 -0.122 0.000 0.240 150 I C 2.709 178.834 176.117 0.013 0.000 1.078 150 I CA 1.674 62.966 61.300 -0.014 0.000 1.343 150 I CB -0.652 37.341 38.000 -0.012 0.000 1.046 150 I HN 0.278 nan 8.210 nan 0.000 0.405 151 A N 0.347 123.279 122.820 0.187 0.000 1.908 151 A HA -0.260 3.987 4.320 -0.122 0.000 0.218 151 A C 1.875 179.610 177.584 0.251 0.000 1.181 151 A CA 2.195 54.487 52.037 0.425 0.000 0.627 151 A CB -0.674 18.761 19.000 0.725 0.000 0.818 151 A HN 0.382 nan 8.150 nan 0.000 0.445 152 D N -0.014 120.493 120.400 0.179 0.000 2.309 152 D HA -0.064 4.503 4.640 -0.122 0.000 0.212 152 D C 0.861 177.189 176.300 0.045 0.000 0.968 152 D CA 0.731 54.800 54.000 0.116 0.000 0.882 152 D CB -0.199 40.660 40.800 0.098 0.000 0.918 152 D HN 0.469 nan 8.370 nan 0.000 0.503 153 N N -0.098 118.602 118.700 -0.001 0.000 2.204 153 N HA 0.056 4.723 4.740 -0.122 0.000 0.219 153 N C -0.608 174.824 175.510 -0.131 0.000 1.151 153 N CA 0.034 53.051 53.050 -0.055 0.000 0.867 153 N CB 2.109 40.560 38.487 -0.059 0.000 1.043 153 N HN -0.043 nan 8.380 nan 0.000 0.516 154 V N 1.973 121.777 119.914 -0.183 0.000 2.459 154 V HA 0.249 4.296 4.120 -0.122 0.000 0.295 154 V C 0.807 176.779 176.094 -0.203 0.000 1.029 154 V CA -0.488 61.593 62.300 -0.364 0.000 0.874 154 V CB 1.915 33.166 31.823 -0.954 0.000 0.985 154 V HN 0.174 nan 8.190 nan 0.000 0.438 155 K N 1.365 121.665 120.400 -0.166 0.000 2.447 155 K HA 0.389 4.635 4.320 -0.122 0.000 0.205 155 K C -0.488 176.095 176.600 -0.029 0.000 1.059 155 K CA -0.310 55.947 56.287 -0.051 0.000 1.065 155 K CB 1.035 33.519 32.500 -0.027 0.000 0.885 155 K HN 0.520 nan 8.250 nan 0.000 0.545 156 D N -0.107 120.232 120.400 -0.101 0.000 2.365 156 D HA 0.142 4.709 4.640 -0.122 0.000 0.235 156 D C -0.660 175.606 176.300 -0.057 0.000 1.368 156 D CA -0.528 53.458 54.000 -0.024 0.000 1.001 156 D CB 0.284 41.060 40.800 -0.040 0.000 1.364 156 D HN 0.069 nan 8.370 nan 0.000 0.577 157 W N 2.128 123.431 121.300 0.005 0.000 2.800 157 W HA -0.030 4.559 4.660 -0.118 0.000 0.249 157 W C 2.389 178.919 176.519 0.019 0.000 1.294 157 W CA 0.764 58.119 57.345 0.016 0.000 1.402 157 W CB 0.139 29.613 29.460 0.024 0.000 1.126 157 W HN 0.488 nan 8.180 nan 0.000 0.652 158 S N -0.222 115.585 115.700 0.178 0.000 2.474 158 S HA -0.105 4.291 4.470 -0.122 0.000 0.235 158 S C 1.543 176.190 174.600 0.079 0.000 0.997 158 S CA 0.833 59.107 58.200 0.124 0.000 0.949 158 S CB -0.145 63.102 63.200 0.078 0.000 0.766 158 S HN 0.085 nan 8.310 nan 0.000 0.517 159 K N 1.242 121.648 120.400 0.009 0.000 2.372 159 K HA 0.359 4.606 4.320 -0.122 0.000 0.200 159 K C 0.229 176.814 176.600 -0.025 0.000 1.022 159 K CA 0.080 56.311 56.287 -0.093 0.000 1.125 159 K CB 0.817 33.212 32.500 -0.176 0.000 0.855 159 K HN 0.468 nan 8.250 nan 0.000 0.524 160 V N -0.921 119.036 119.914 0.072 0.000 2.769 160 V HA 0.595 4.642 4.120 -0.122 0.000 0.312 160 V C -0.996 175.196 176.094 0.163 0.000 1.061 160 V CA -0.743 61.620 62.300 0.105 0.000 0.931 160 V CB 2.417 34.162 31.823 -0.129 0.000 1.010 160 V HN -0.194 nan 8.190 nan 0.000 0.433 161 V N 6.482 126.435 119.914 0.065 0.000 2.588 161 V HA 0.496 4.543 4.120 -0.122 0.000 0.304 161 V C -0.183 175.869 176.094 -0.069 0.000 1.042 161 V CA -0.590 61.627 62.300 -0.138 0.000 0.877 161 V CB 1.693 33.111 31.823 -0.676 0.000 0.996 161 V HN 0.861 nan 8.190 nan 0.000 0.425 162 L N 4.027 125.245 121.223 -0.008 0.000 2.312 162 L HA 0.787 5.054 4.340 -0.122 0.000 0.281 162 L C 0.324 177.176 176.870 -0.030 0.000 1.070 162 L CA -0.348 54.504 54.840 0.020 0.000 0.805 162 L CB 1.527 43.630 42.059 0.075 0.000 1.174 162 L HN 0.750 nan 8.230 nan 0.000 0.434 163 A N 3.402 126.218 122.820 -0.007 0.000 2.319 163 A HA 0.420 4.666 4.320 -0.122 0.000 0.310 163 A C -1.317 176.295 177.584 0.046 0.000 1.152 163 A CA -0.415 51.629 52.037 0.012 0.000 0.783 163 A CB 0.701 19.703 19.000 0.002 0.000 1.184 163 A HN 0.577 nan 8.150 nan 0.000 0.474 164 Y N 2.215 122.485 120.300 -0.050 0.000 2.383 164 Y HA 0.419 4.897 4.550 -0.120 0.000 0.344 164 Y C -0.059 175.824 175.900 -0.028 0.000 0.986 164 Y CA -0.405 57.686 58.100 -0.015 0.000 1.175 164 Y CB 0.727 39.192 38.460 0.007 0.000 1.152 164 Y HN 0.677 nan 8.280 nan 0.000 0.511 165 E N 8.936 128.753 120.200 -0.638 0.000 2.055 165 E HA 0.218 4.494 4.350 -0.122 0.000 0.274 165 E C -2.512 173.544 176.600 -0.906 0.000 0.949 165 E CA -2.308 53.676 56.400 -0.693 0.000 0.775 165 E CB 0.875 30.320 29.700 -0.424 0.000 1.097 165 E HN 0.465 nan 8.360 nan 0.000 0.404 166 P HA -0.010 nan 4.420 nan 0.000 0.256 166 P C 0.874 177.783 177.300 -0.652 0.000 1.688 166 P CA 0.058 62.758 63.100 -0.667 0.000 1.162 166 P CB 0.339 31.679 31.700 -0.600 0.000 1.870 167 V N 2.671 122.399 119.914 -0.309 0.000 2.469 167 V HA -0.200 3.847 4.120 -0.122 0.000 0.251 167 V C 2.346 178.345 176.094 -0.158 0.000 1.064 167 V CA 1.777 63.957 62.300 -0.200 0.000 1.066 167 V CB -1.432 30.333 31.823 -0.097 0.000 0.667 167 V HN 0.556 nan 8.190 nan 0.000 0.461 168 W N 1.070 122.335 121.300 -0.058 0.000 2.364 168 W HA -0.083 4.505 4.660 -0.121 0.000 0.281 168 W C 2.038 178.551 176.519 -0.010 0.000 1.219 168 W CA 1.251 58.579 57.345 -0.028 0.000 1.220 168 W CB -0.992 28.469 29.460 0.003 0.000 1.127 168 W HN 0.310 nan 8.180 nan 0.000 0.556 169 A N 1.226 123.588 122.820 -0.763 0.000 1.997 169 A HA 0.174 4.421 4.320 -0.122 0.000 0.212 169 A C 1.186 178.580 177.584 -0.316 0.000 1.178 169 A CA 0.098 51.745 52.037 -0.651 0.000 0.698 169 A CB -0.704 17.625 19.000 -1.118 0.000 0.842 169 A HN 0.164 nan 8.150 nan 0.000 0.458 170 I N 1.034 121.423 120.570 -0.301 0.000 2.494 170 I HA 0.339 4.436 4.170 -0.122 0.000 0.289 170 I C 1.362 177.418 176.117 -0.100 0.000 1.106 170 I CA 0.737 61.931 61.300 -0.178 0.000 1.369 170 I CB -0.053 37.845 38.000 -0.170 0.000 1.410 170 I HN 0.385 nan 8.210 nan 0.000 0.523 171 G N 4.283 113.042 108.800 -0.069 0.000 2.323 171 G HA2 -0.304 3.582 3.960 -0.122 0.000 0.292 171 G HA3 -0.304 3.582 3.960 -0.122 0.000 0.292 171 G C 0.612 175.497 174.900 -0.025 0.000 1.040 171 G CA 0.755 45.833 45.100 -0.037 0.000 0.942 171 G HN 0.818 nan 8.290 nan 0.000 0.506 172 T N -5.611 108.932 114.554 -0.018 0.000 3.010 172 T HA 0.536 4.812 4.350 -0.122 0.000 0.252 172 T C 1.894 176.607 174.700 0.022 0.000 0.963 172 T CA 1.627 63.730 62.100 0.006 0.000 0.952 172 T CB 0.904 69.787 68.868 0.026 0.000 1.182 172 T HN 1.880 nan 8.240 nan 0.000 0.495 173 G N 1.278 110.092 108.800 0.023 0.000 3.505 173 G HA2 0.007 3.894 3.960 -0.122 0.000 0.210 173 G HA3 0.007 3.894 3.960 -0.122 0.000 0.210 173 G C -0.063 174.869 174.900 0.053 0.000 1.047 173 G CA -0.517 44.604 45.100 0.035 0.000 0.884 173 G HN 0.428 nan 8.290 nan 0.000 0.434 174 K N 1.462 121.914 120.400 0.088 0.000 2.117 174 K HA 0.672 4.919 4.320 -0.122 0.000 0.240 174 K C 0.165 176.804 176.600 0.064 0.000 1.031 174 K CA 0.581 56.956 56.287 0.148 0.000 0.909 174 K CB 0.873 33.582 32.500 0.348 0.000 1.097 174 K HN 0.594 nan 8.250 nan 0.000 0.492 175 T N -3.143 111.477 114.554 0.111 0.000 2.916 175 T HA 0.677 4.954 4.350 -0.122 0.000 0.305 175 T C -0.836 173.919 174.700 0.091 0.000 1.119 175 T CA -1.092 61.021 62.100 0.021 0.000 1.008 175 T CB 1.841 70.735 68.868 0.043 0.000 1.129 175 T HN 0.498 nan 8.240 nan 0.000 0.480 176 A N 2.232 125.047 122.820 -0.009 0.000 2.305 176 A HA 0.782 5.028 4.320 -0.122 0.000 0.322 176 A C 0.675 178.347 177.584 0.146 0.000 1.187 176 A CA -0.673 51.460 52.037 0.160 0.000 0.825 176 A CB 0.337 19.400 19.000 0.106 0.000 1.164 176 A HN 1.238 nan 8.150 nan 0.000 0.498 177 T N 0.297 114.952 114.554 0.168 0.000 2.934 177 T HA 0.552 4.828 4.350 -0.122 0.000 0.283 177 T C -1.794 172.919 174.700 0.023 0.000 1.005 177 T CA -1.740 60.409 62.100 0.082 0.000 1.041 177 T CB 1.294 70.212 68.868 0.082 0.000 1.042 177 T HN 0.357 nan 8.240 nan 0.000 0.505 178 P HA -0.137 nan 4.420 nan 0.000 0.218 178 P C 1.160 178.429 177.300 -0.052 0.000 1.146 178 P CA 1.147 64.201 63.100 -0.076 0.000 0.813 178 P CB 0.164 31.838 31.700 -0.042 0.000 0.778 179 Q N 0.371 120.169 119.800 -0.004 0.000 2.046 179 Q HA -0.167 4.100 4.340 -0.122 0.000 0.200 179 Q C 2.522 178.539 176.000 0.029 0.000 0.975 179 Q CA 1.727 57.536 55.803 0.009 0.000 0.836 179 Q CB -0.955 27.795 28.738 0.020 0.000 0.896 179 Q HN 0.516 nan 8.270 nan 0.000 0.428 180 Q N -0.624 119.222 119.800 0.076 0.000 2.230 180 Q HA 0.064 4.331 4.340 -0.122 0.000 0.202 180 Q C 1.905 178.007 176.000 0.171 0.000 0.963 180 Q CA 1.125 57.005 55.803 0.129 0.000 0.866 180 Q CB -0.244 28.617 28.738 0.205 0.000 0.931 180 Q HN 0.270 nan 8.270 nan 0.000 0.452 181 A N 1.804 124.695 122.820 0.119 0.000 1.858 181 A HA -0.281 3.966 4.320 -0.122 0.000 0.216 181 A C 2.209 179.785 177.584 -0.012 0.000 1.190 181 A CA 1.805 53.882 52.037 0.067 0.000 0.617 181 A CB -0.695 18.067 19.000 -0.397 0.000 0.827 181 A HN 0.405 nan 8.150 nan 0.000 0.443 182 Q N 0.316 120.063 119.800 -0.089 0.000 2.096 182 Q HA -0.230 4.037 4.340 -0.122 0.000 0.204 182 Q C 1.903 177.922 176.000 0.031 0.000 0.982 182 Q CA 2.496 58.264 55.803 -0.057 0.000 0.850 182 Q CB -0.486 28.222 28.738 -0.049 0.000 0.901 182 Q HN 0.764 nan 8.270 nan 0.000 0.422 183 E N -0.988 119.229 120.200 0.029 0.000 2.038 183 E HA -0.186 4.091 4.350 -0.122 0.000 0.195 183 E C 1.790 178.399 176.600 0.016 0.000 1.000 183 E CA 1.857 58.272 56.400 0.024 0.000 0.803 183 E CB -0.042 29.667 29.700 0.015 0.000 0.750 183 E HN 0.318 nan 8.360 nan 0.000 0.448 184 V N 1.090 120.998 119.914 -0.009 0.000 2.307 184 V HA -0.239 3.808 4.120 -0.122 0.000 0.245 184 V C 2.301 178.361 176.094 -0.057 0.000 1.045 184 V CA 2.072 64.282 62.300 -0.150 0.000 1.024 184 V CB -0.834 30.663 31.823 -0.544 0.000 0.651 184 V HN 0.417 nan 8.190 nan 0.000 0.449 185 H N -0.150 118.862 119.070 -0.097 0.000 2.319 185 H HA -0.229 4.254 4.556 -0.122 0.000 0.299 185 H C 2.486 177.826 175.328 0.020 0.000 1.092 185 H CA 2.018 58.060 56.048 -0.011 0.000 1.302 185 H CB 0.156 29.939 29.762 0.035 0.000 1.373 185 H HN 0.515 nan 8.280 nan 0.000 0.497 186 E N 0.768 121.057 120.200 0.148 0.000 2.085 186 E HA -0.161 4.116 4.350 -0.122 0.000 0.194 186 E C 2.138 178.803 176.600 0.108 0.000 0.994 186 E CA 0.923 57.383 56.400 0.100 0.000 0.801 186 E CB 0.269 30.011 29.700 0.071 0.000 0.743 186 E HN 0.225 nan 8.360 nan 0.000 0.453 187 K N 0.276 120.750 120.400 0.123 0.000 2.025 187 K HA -0.120 4.127 4.320 -0.122 0.000 0.207 187 K C 2.293 179.094 176.600 0.336 0.000 1.049 187 K CA 0.793 57.219 56.287 0.232 0.000 0.933 187 K CB -0.442 32.169 32.500 0.186 0.000 0.714 187 K HN 0.264 nan 8.250 nan 0.000 0.438 188 L N 0.429 121.795 121.223 0.237 0.000 2.042 188 L HA -0.164 4.103 4.340 -0.122 0.000 0.210 188 L C 2.820 179.778 176.870 0.147 0.000 1.076 188 L CA 1.296 56.258 54.840 0.204 0.000 0.749 188 L CB -0.354 41.724 42.059 0.032 0.000 0.893 188 L HN 0.184 nan 8.230 nan 0.000 0.432 189 R N -0.015 120.540 120.500 0.091 0.000 2.092 189 R HA -0.115 4.152 4.340 -0.122 0.000 0.231 189 R C 2.269 178.586 176.300 0.029 0.000 1.119 189 R CA 1.228 57.353 56.100 0.043 0.000 0.970 189 R CB -0.380 29.941 30.300 0.036 0.000 0.864 189 R HN 0.398 nan 8.270 nan 0.000 0.440 190 G N -0.184 108.650 108.800 0.058 0.000 2.418 190 G HA2 -0.311 3.576 3.960 -0.122 0.000 0.217 190 G HA3 -0.311 3.576 3.960 -0.122 0.000 0.217 190 G C 1.140 176.014 174.900 -0.044 0.000 1.158 190 G CA 0.587 45.696 45.100 0.015 0.000 0.771 190 G HN 0.536 nan 8.290 nan 0.000 0.545 191 W N 1.146 122.312 121.300 -0.223 0.000 2.335 191 W HA -0.057 4.532 4.660 -0.119 0.000 0.311 191 W C 2.401 178.751 176.519 -0.281 0.000 1.213 191 W CA 1.390 58.496 57.345 -0.398 0.000 1.274 191 W CB -0.214 28.869 29.460 -0.628 0.000 1.148 191 W HN 0.132 nan 8.180 nan 0.000 0.498 192 L N 0.479 121.761 121.223 0.100 0.000 2.046 192 L HA -0.245 4.022 4.340 -0.122 0.000 0.208 192 L C 2.602 179.321 176.870 -0.252 0.000 1.077 192 L CA 1.805 56.593 54.840 -0.088 0.000 0.747 192 L CB -1.022 40.942 42.059 -0.159 0.000 0.896 192 L HN -0.050 nan 8.230 nan 0.000 0.432 193 K N -0.203 120.082 120.400 -0.192 0.000 2.063 193 K HA -0.161 4.086 4.320 -0.122 0.000 0.208 193 K C 2.188 178.645 176.600 -0.239 0.000 1.048 193 K CA 1.766 57.942 56.287 -0.185 0.000 0.928 193 K CB 0.054 32.480 32.500 -0.123 0.000 0.713 193 K HN 0.166 nan 8.250 nan 0.000 0.442 194 S N 0.592 116.103 115.700 -0.316 0.000 2.414 194 S HA 0.030 4.427 4.470 -0.122 0.000 0.227 194 S C 1.252 175.574 174.600 -0.464 0.000 1.022 194 S CA 0.753 58.737 58.200 -0.360 0.000 0.958 194 S CB -0.003 62.963 63.200 -0.391 0.000 0.797 194 S HN 0.382 nan 8.310 nan 0.000 0.493 195 N N -0.052 118.239 118.700 -0.682 0.000 2.273 195 N HA 0.201 4.867 4.740 -0.122 0.000 0.192 195 N C 0.953 176.175 175.510 -0.479 0.000 1.132 195 N CA 0.393 52.980 53.050 -0.771 0.000 0.887 195 N CB 0.867 38.380 38.487 -1.624 0.000 1.048 195 N HN 0.196 nan 8.380 nan 0.000 0.490 196 V N -0.034 119.648 119.914 -0.387 0.000 3.430 196 V HA 0.256 4.302 4.120 -0.122 0.000 0.211 196 V C 0.509 176.488 176.094 -0.192 0.000 1.173 196 V CA 0.459 62.622 62.300 -0.228 0.000 1.310 196 V CB 0.453 32.104 31.823 -0.287 0.000 1.361 196 V HN 0.309 nan 8.190 nan 0.000 0.512 197 S N -1.356 114.211 115.700 -0.221 0.000 2.611 197 S HA 0.258 4.655 4.470 -0.122 0.000 0.270 197 S C -0.383 174.122 174.600 -0.158 0.000 1.131 197 S CA -0.342 57.762 58.200 -0.160 0.000 0.826 197 S CB 1.274 64.406 63.200 -0.113 0.000 1.095 197 S HN 0.173 nan 8.310 nan 0.000 0.461 198 D N 1.552 121.883 120.400 -0.115 0.000 2.123 198 D HA -0.003 4.563 4.640 -0.122 0.000 0.196 198 D C 2.233 178.482 176.300 -0.085 0.000 0.992 198 D CA 2.166 56.110 54.000 -0.093 0.000 0.833 198 D CB -0.759 40.001 40.800 -0.067 0.000 0.954 198 D HN 0.743 nan 8.370 nan 0.000 0.455 199 A N 0.472 123.247 122.820 -0.075 0.000 1.902 199 A HA -0.126 4.121 4.320 -0.122 0.000 0.217 199 A C 2.517 180.056 177.584 -0.075 0.000 1.181 199 A CA 1.195 53.199 52.037 -0.054 0.000 0.623 199 A CB -0.728 18.252 19.000 -0.032 0.000 0.818 199 A HN 0.153 nan 8.150 nan 0.000 0.443 200 V N -0.177 119.654 119.914 -0.139 0.000 2.358 200 V HA -0.222 3.824 4.120 -0.122 0.000 0.246 200 V C 3.049 179.001 176.094 -0.236 0.000 1.047 200 V CA 1.811 63.967 62.300 -0.241 0.000 1.035 200 V CB -1.147 30.371 31.823 -0.509 0.000 0.658 200 V HN 0.617 nan 8.190 nan 0.000 0.452 201 A N -0.752 121.947 122.820 -0.202 0.000 1.908 201 A HA -0.289 3.957 4.320 -0.122 0.000 0.218 201 A C 2.255 179.794 177.584 -0.075 0.000 1.181 201 A CA 2.012 53.965 52.037 -0.140 0.000 0.627 201 A CB -0.553 18.378 19.000 -0.114 0.000 0.818 201 A HN 0.492 nan 8.150 nan 0.000 0.445 202 Q N 0.396 120.162 119.800 -0.056 0.000 2.167 202 Q HA -0.128 4.138 4.340 -0.122 0.000 0.202 202 Q C 2.178 178.177 176.000 -0.002 0.000 0.970 202 Q CA 2.174 57.965 55.803 -0.021 0.000 0.855 202 Q CB -0.198 28.530 28.738 -0.016 0.000 0.911 202 Q HN 0.739 nan 8.270 nan 0.000 0.438 203 S N -1.557 114.140 115.700 -0.005 0.000 2.492 203 S HA 0.102 4.499 4.470 -0.122 0.000 0.218 203 S C 0.800 175.429 174.600 0.049 0.000 1.016 203 S CA -0.157 58.060 58.200 0.029 0.000 0.916 203 S CB 0.046 63.270 63.200 0.040 0.000 0.791 203 S HN 0.093 nan 8.310 nan 0.000 0.513 204 T N 3.826 118.395 114.554 0.025 0.000 2.814 204 T HA 0.318 4.595 4.350 -0.122 0.000 0.297 204 T C -0.087 174.639 174.700 0.043 0.000 0.956 204 T CA -0.250 61.886 62.100 0.060 0.000 1.123 204 T CB 0.464 69.345 68.868 0.022 0.000 0.902 204 T HN 0.312 nan 8.240 nan 0.000 0.528 205 R N 2.885 123.406 120.500 0.035 0.000 2.347 205 R HA 0.407 4.674 4.340 -0.122 0.000 0.304 205 R C -0.219 176.066 176.300 -0.026 0.000 1.072 205 R CA -0.150 55.947 56.100 -0.004 0.000 0.980 205 R CB 0.410 30.678 30.300 -0.052 0.000 0.986 205 R HN 0.589 nan 8.270 nan 0.000 0.448 206 I N 5.698 126.277 120.570 0.015 0.000 2.390 206 I HA 0.301 4.398 4.170 -0.122 0.000 0.283 206 I C 0.272 176.453 176.117 0.106 0.000 1.016 206 I CA -0.671 60.626 61.300 -0.004 0.000 1.151 206 I CB 0.900 38.861 38.000 -0.064 0.000 1.293 206 I HN 0.535 nan 8.210 nan 0.000 0.458 207 I N 2.834 123.447 120.570 0.070 0.000 2.577 207 I HA 0.470 4.567 4.170 -0.122 0.000 0.305 207 I C -1.107 175.236 176.117 0.376 0.000 0.986 207 I CA -0.771 60.621 61.300 0.153 0.000 1.189 207 I CB 1.601 39.616 38.000 0.026 0.000 1.355 207 I HN 0.430 nan 8.210 nan 0.000 0.476 208 Y N 3.540 124.010 120.300 0.284 0.000 2.327 208 Y HA 0.590 5.069 4.550 -0.118 0.000 0.336 208 Y C 0.764 176.855 175.900 0.319 0.000 1.035 208 Y CA -0.611 57.731 58.100 0.403 0.000 1.165 208 Y CB 1.746 40.418 38.460 0.353 0.000 1.181 208 Y HN 0.753 nan 8.280 nan 0.000 0.494 209 G N 3.785 112.344 108.800 -0.403 0.000 3.575 209 G HA2 0.305 4.191 3.960 -0.122 0.000 0.273 209 G HA3 0.305 4.191 3.960 -0.122 0.000 0.273 209 G C 0.427 174.984 174.900 -0.571 0.000 1.053 209 G CA 0.145 45.038 45.100 -0.344 0.000 0.803 209 G HN 0.996 nan 8.290 nan 0.000 0.528 210 G N 0.061 108.145 108.800 -1.192 0.000 2.525 210 G HA2 0.374 4.261 3.960 -0.122 0.000 0.287 210 G HA3 0.374 4.261 3.960 -0.122 0.000 0.287 210 G C 0.229 174.961 174.900 -0.280 0.000 1.350 210 G CA -0.119 44.539 45.100 -0.737 0.000 1.039 210 G HN 0.235 nan 8.290 nan 0.000 0.513 211 S N -1.451 114.200 115.700 -0.082 0.000 2.546 211 S HA 0.274 4.670 4.470 -0.122 0.000 0.290 211 S C -0.203 174.453 174.600 0.093 0.000 1.262 211 S CA -0.323 57.877 58.200 -0.000 0.000 1.083 211 S CB -0.215 62.979 63.200 -0.011 0.000 0.859 211 S HN 0.483 nan 8.310 nan 0.000 0.495 212 V N 5.705 125.630 119.914 0.019 0.000 2.525 212 V HA 0.570 4.616 4.120 -0.122 0.000 0.299 212 V C 0.306 176.351 176.094 -0.082 0.000 1.034 212 V CA -0.654 61.611 62.300 -0.059 0.000 0.863 212 V CB 1.844 33.536 31.823 -0.218 0.000 0.999 212 V HN 1.019 nan 8.190 nan 0.000 0.423 213 T N 0.862 115.366 114.554 -0.083 0.000 2.926 213 T HA 0.577 4.854 4.350 -0.122 0.000 0.289 213 T C 1.324 175.978 174.700 -0.078 0.000 1.054 213 T CA 0.109 62.174 62.100 -0.058 0.000 1.015 213 T CB 1.890 70.741 68.868 -0.028 0.000 1.167 213 T HN 0.732 nan 8.240 nan 0.000 0.526 214 G N 0.084 108.854 108.800 -0.049 0.000 2.450 214 G HA2 -0.010 3.876 3.960 -0.122 0.000 0.220 214 G HA3 -0.010 3.876 3.960 -0.122 0.000 0.220 214 G C 1.511 176.392 174.900 -0.033 0.000 1.130 214 G CA 0.787 45.861 45.100 -0.042 0.000 0.760 214 G HN 1.164 nan 8.290 nan 0.000 0.557 215 A N 0.093 122.898 122.820 -0.025 0.000 2.123 215 A HA 0.217 4.464 4.320 -0.122 0.000 0.214 215 A C 2.368 179.945 177.584 -0.013 0.000 1.152 215 A CA 2.070 54.098 52.037 -0.015 0.000 0.728 215 A CB -0.231 18.763 19.000 -0.009 0.000 0.814 215 A HN 0.511 nan 8.150 nan 0.000 0.464 216 T N -4.437 110.103 114.554 -0.024 0.000 3.010 216 T HA -0.027 4.249 4.350 -0.122 0.000 0.257 216 T C 1.732 176.425 174.700 -0.011 0.000 1.020 216 T CA 0.761 62.854 62.100 -0.012 0.000 0.938 216 T CB -1.133 67.733 68.868 -0.004 0.000 1.049 216 T HN 0.689 nan 8.240 nan 0.000 0.522 217 C N 1.160 120.428 119.300 -0.054 0.000 2.450 217 C HA 0.296 4.683 4.460 -0.122 0.000 0.279 217 C C 2.464 177.545 174.990 0.152 0.000 1.335 217 C CA 0.312 59.294 59.018 -0.059 0.000 1.749 217 C CB -1.217 26.389 27.740 -0.223 0.000 1.963 217 C HN 0.359 nan 8.230 nan 0.000 0.501 218 K N 1.610 122.055 120.400 0.074 0.000 2.002 218 K HA -0.082 4.164 4.320 -0.122 0.000 0.209 218 K C 2.108 178.748 176.600 0.067 0.000 1.048 218 K CA 2.131 58.456 56.287 0.063 0.000 0.930 218 K CB -0.337 32.174 32.500 0.018 0.000 0.714 218 K HN 0.693 nan 8.250 nan 0.000 0.438 219 E N 0.130 120.360 120.200 0.050 0.000 2.110 219 E HA -0.174 4.102 4.350 -0.122 0.000 0.193 219 E C 1.965 178.593 176.600 0.047 0.000 0.988 219 E CA 1.086 57.506 56.400 0.033 0.000 0.804 219 E CB -0.138 29.573 29.700 0.017 0.000 0.745 219 E HN 0.170 nan 8.360 nan 0.000 0.458 220 L N 0.536 121.823 121.223 0.106 0.000 2.072 220 L HA -0.100 4.166 4.340 -0.122 0.000 0.205 220 L C 2.490 179.450 176.870 0.151 0.000 1.079 220 L CA 1.001 55.918 54.840 0.128 0.000 0.752 220 L CB -0.314 41.919 42.059 0.291 0.000 0.906 220 L HN 0.159 nan 8.230 nan 0.000 0.436 221 A N -0.445 122.542 122.820 0.278 0.000 2.066 221 A HA -0.141 4.106 4.320 -0.122 0.000 0.218 221 A C 2.387 179.990 177.584 0.032 0.000 1.157 221 A CA 1.504 53.648 52.037 0.178 0.000 0.670 221 A CB -0.483 18.640 19.000 0.205 0.000 0.804 221 A HN 0.500 nan 8.150 nan 0.000 0.453 222 S N -0.711 115.000 115.700 0.018 0.000 2.562 222 S HA 0.039 4.436 4.470 -0.122 0.000 0.221 222 S C 0.586 175.179 174.600 -0.011 0.000 0.975 222 S CA -0.223 57.969 58.200 -0.012 0.000 0.918 222 S CB -0.167 63.025 63.200 -0.013 0.000 0.772 222 S HN 0.474 nan 8.310 nan 0.000 0.531 223 Q N 2.157 121.947 119.800 -0.016 0.000 2.311 223 Q HA 0.237 4.504 4.340 -0.122 0.000 0.272 223 Q C -1.768 174.221 176.000 -0.018 0.000 1.012 223 Q CA -1.897 53.887 55.803 -0.033 0.000 0.891 223 Q CB 0.402 29.092 28.738 -0.080 0.000 1.201 223 Q HN 0.167 nan 8.270 nan 0.000 0.391 224 P HA -0.163 nan 4.420 nan 0.000 0.217 224 P C 0.113 177.433 177.300 0.034 0.000 1.151 224 P CA 1.476 64.585 63.100 0.013 0.000 0.849 224 P CB 0.389 32.097 31.700 0.014 0.000 0.787 225 D N -1.765 118.659 120.400 0.040 0.000 2.440 225 D HA 0.102 4.669 4.640 -0.122 0.000 0.216 225 D C -0.231 176.171 176.300 0.170 0.000 1.150 225 D CA 0.141 54.201 54.000 0.100 0.000 0.832 225 D CB 0.960 41.835 40.800 0.125 0.000 0.992 225 D HN 0.027 nan 8.370 nan 0.000 0.502 226 V N 2.164 122.095 119.914 0.030 0.000 2.364 226 V HA 0.104 4.151 4.120 -0.122 0.000 0.272 226 V C 0.531 176.654 176.094 0.048 0.000 1.036 226 V CA -0.250 62.031 62.300 -0.033 0.000 0.880 226 V CB 1.797 33.450 31.823 -0.282 0.000 0.991 226 V HN -0.042 nan 8.190 nan 0.000 0.460 227 D N 3.848 124.289 120.400 0.069 0.000 2.402 227 D HA 0.414 4.981 4.640 -0.122 0.000 0.216 227 D C 0.846 177.031 176.300 -0.190 0.000 1.128 227 D CA 0.915 54.960 54.000 0.074 0.000 0.833 227 D CB 1.466 42.309 40.800 0.071 0.000 0.971 227 D HN 0.786 nan 8.370 nan 0.000 0.503 228 G N 0.068 108.564 108.800 -0.505 0.000 2.332 228 G HA2 0.193 4.080 3.960 -0.122 0.000 0.265 228 G HA3 0.193 4.080 3.960 -0.122 0.000 0.265 228 G C -1.793 172.530 174.900 -0.961 0.000 1.329 228 G CA -1.018 43.368 45.100 -1.190 0.000 0.949 228 G HN 0.021 nan 8.290 nan 0.000 0.476 229 F N -0.876 119.033 119.950 -0.069 0.000 2.601 229 F HA 0.728 5.180 4.527 -0.125 0.000 0.309 229 F C -0.433 175.433 175.800 0.111 0.000 1.089 229 F CA -0.786 57.266 58.000 0.087 0.000 0.940 229 F CB 2.263 41.322 39.000 0.097 0.000 1.273 229 F HN 0.467 nan 8.300 nan 0.000 0.450 230 L N 3.546 124.952 121.223 0.304 0.000 2.301 230 L HA 0.674 4.941 4.340 -0.122 0.000 0.278 230 L C -1.163 175.823 176.870 0.194 0.000 1.022 230 L CA -0.503 54.467 54.840 0.217 0.000 0.854 230 L CB 0.824 42.968 42.059 0.142 0.000 1.226 230 L HN 0.380 nan 8.230 nan 0.000 0.429 231 V N 5.609 125.664 119.914 0.236 0.000 2.465 231 V HA 0.570 4.617 4.120 -0.122 0.000 0.279 231 V C 1.071 177.248 176.094 0.138 0.000 1.045 231 V CA 0.230 62.652 62.300 0.203 0.000 0.938 231 V CB 0.712 32.741 31.823 0.343 0.000 0.986 231 V HN 0.859 nan 8.190 nan 0.000 0.467 232 G N 3.374 112.229 108.800 0.091 0.000 3.142 232 G HA2 0.260 4.147 3.960 -0.122 0.000 0.178 232 G HA3 0.260 4.147 3.960 -0.122 0.000 0.178 232 G C 1.410 176.343 174.900 0.056 0.000 1.941 232 G CA 0.452 45.594 45.100 0.070 0.000 0.902 232 G HN 0.899 nan 8.290 nan 0.000 0.517 233 G N 0.679 109.499 108.800 0.032 0.000 2.469 233 G HA2 0.001 3.888 3.960 -0.122 0.000 0.220 233 G HA3 0.001 3.888 3.960 -0.122 0.000 0.220 233 G C 1.934 176.837 174.900 0.005 0.000 1.136 233 G CA 1.805 46.912 45.100 0.011 0.000 0.759 233 G HN 0.855 nan 8.290 nan 0.000 0.562 234 A N 1.048 123.889 122.820 0.034 0.000 2.121 234 A HA 0.070 4.317 4.320 -0.122 0.000 0.218 234 A C 2.615 180.252 177.584 0.089 0.000 1.154 234 A CA 2.065 54.137 52.037 0.059 0.000 0.679 234 A CB -0.518 18.527 19.000 0.076 0.000 0.795 234 A HN 0.766 nan 8.150 nan 0.000 0.458 235 S N -0.286 115.435 115.700 0.034 0.000 2.474 235 S HA -0.002 4.395 4.470 -0.122 0.000 0.235 235 S C 1.518 175.924 174.600 -0.323 0.000 0.997 235 S CA 1.119 59.186 58.200 -0.221 0.000 0.949 235 S CB -0.528 62.553 63.200 -0.198 0.000 0.766 235 S HN 0.491 nan 8.310 nan 0.000 0.517 236 L N 0.768 121.856 121.223 -0.224 0.000 2.509 236 L HA 0.254 4.520 4.340 -0.122 0.000 0.222 236 L C 0.957 177.695 176.870 -0.219 0.000 1.123 236 L CA 0.156 54.800 54.840 -0.327 0.000 0.856 236 L CB -0.269 41.646 42.059 -0.241 0.000 0.985 236 L HN 0.442 nan 8.230 nan 0.000 0.456 237 K N -1.558 118.780 120.400 -0.103 0.000 2.350 237 K HA 0.457 4.704 4.320 -0.122 0.000 0.241 237 K C -2.316 174.297 176.600 0.022 0.000 0.994 237 K CA -1.921 54.338 56.287 -0.048 0.000 0.839 237 K CB 0.999 33.482 32.500 -0.029 0.000 1.244 237 K HN -0.400 nan 8.250 nan 0.000 0.443 238 P HA -0.225 nan 4.420 nan 0.000 0.219 238 P C 0.865 178.207 177.300 0.071 0.000 1.144 238 P CA 1.282 64.409 63.100 0.045 0.000 0.806 238 P CB 0.144 31.853 31.700 0.016 0.000 0.771 239 E N -1.672 118.566 120.200 0.063 0.000 2.267 239 E HA -0.224 4.052 4.350 -0.122 0.000 0.197 239 E C 1.618 178.277 176.600 0.099 0.000 0.998 239 E CA 0.530 56.965 56.400 0.057 0.000 0.830 239 E CB -0.485 29.238 29.700 0.040 0.000 0.751 239 E HN 0.151 nan 8.360 nan 0.000 0.491 240 F N 0.434 120.379 119.950 -0.009 0.000 2.161 240 F HA -0.222 4.235 4.527 -0.116 0.000 0.300 240 F C 1.923 177.739 175.800 0.026 0.000 1.089 240 F CA 1.168 59.175 58.000 0.012 0.000 1.282 240 F CB -0.302 38.716 39.000 0.029 0.000 1.010 240 F HN -0.114 nan 8.300 nan 0.000 0.485 241 V N 0.336 120.269 119.914 0.032 0.000 2.343 241 V HA -0.307 3.740 4.120 -0.122 0.000 0.247 241 V C 2.174 178.223 176.094 -0.074 0.000 1.051 241 V CA 2.135 64.406 62.300 -0.047 0.000 1.036 241 V CB -0.781 31.058 31.823 0.027 0.000 0.654 241 V HN 0.255 nan 8.190 nan 0.000 0.451 242 D N 0.280 120.656 120.400 -0.039 0.000 2.133 242 D HA -0.168 4.399 4.640 -0.122 0.000 0.195 242 D C 2.061 178.328 176.300 -0.054 0.000 0.997 242 D CA 1.594 55.572 54.000 -0.036 0.000 0.840 242 D CB -0.233 40.553 40.800 -0.022 0.000 0.947 242 D HN 0.427 nan 8.370 nan 0.000 0.452 243 I N 0.710 121.218 120.570 -0.103 0.000 2.286 243 I HA -0.211 3.886 4.170 -0.122 0.000 0.248 243 I C 2.443 178.542 176.117 -0.030 0.000 1.115 243 I CA 0.575 61.806 61.300 -0.115 0.000 1.392 243 I CB -0.175 37.705 38.000 -0.200 0.000 1.065 243 I HN -0.054 nan 8.210 nan 0.000 0.418 244 I N 0.989 121.435 120.570 -0.207 0.000 2.264 244 I HA -0.304 3.792 4.170 -0.122 0.000 0.248 244 I C 1.290 177.450 176.117 0.071 0.000 1.111 244 I CA 1.371 62.603 61.300 -0.113 0.000 1.382 244 I CB -0.420 37.439 38.000 -0.236 0.000 1.060 244 I HN 0.318 nan 8.210 nan 0.000 0.418 245 N N 1.142 119.851 118.700 0.016 0.000 2.346 245 N HA 0.157 4.824 4.740 -0.122 0.000 0.225 245 N C 1.381 176.890 175.510 -0.002 0.000 1.144 245 N CA 0.409 53.463 53.050 0.007 0.000 0.837 245 N CB 0.593 39.072 38.487 -0.013 0.000 1.069 245 N HN 0.272 nan 8.380 nan 0.000 0.487 246 A N 0.419 123.278 122.820 0.064 0.000 2.067 246 A HA -0.100 4.146 4.320 -0.122 0.000 0.219 246 A C 2.184 179.687 177.584 -0.134 0.000 1.158 246 A CA 1.295 53.365 52.037 0.056 0.000 0.661 246 A CB 0.020 19.242 19.000 0.369 0.000 0.801 246 A HN 0.044 nan 8.150 nan 0.000 0.452 247 K N -0.358 119.840 120.400 -0.337 0.000 2.393 247 K HA 0.118 4.364 4.320 -0.122 0.000 0.193 247 K C 0.859 177.345 176.600 -0.190 0.000 1.026 247 K CA 0.080 56.135 56.287 -0.386 0.000 1.064 247 K CB 0.140 32.249 32.500 -0.653 0.000 0.833 247 K HN 0.467 nan 8.250 nan 0.000 0.521 248 Q N 0.000 119.726 119.800 -0.124 0.000 2.315 248 Q HA 0.000 4.267 4.340 -0.122 0.000 0.214 248 Q CA 0.000 55.760 55.803 -0.072 0.000 1.022 248 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481