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 1ssd_1_B DATA FIRST_RESID 2 DATA SEQUENCE APRKFFVGGN WKMNGDKKSL GELIHTLNGA KLSADTEVVC GAPSIYLDFA DATA SEQUENCE RQKLDAKIGV AAQNCYKVPK GAFTGEISPA MIKDIGAAWV ILGHSERRHV DATA SEQUENCE FGESDELIGQ KVAHALAEGL GVIACIGEKL DEREAGITEK VVFEQTKAIA DATA SEQUENCE DNVKDWSKVV LAYEPVWAIG TGYSLTPQQA QEVHEKLRGW LKSHVSDAVA DATA SEQUENCE QSTRIIYGGS VTGGNCKELA SQHDVDGFLV GGASLKPEFV DIINAKH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.045 52.037 0.013 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 P HA 0.551 nan 4.420 nan 0.000 0.277 3 P C -0.883 176.426 177.300 0.016 0.000 1.240 3 P CA -0.181 62.926 63.100 0.012 0.000 0.798 3 P CB 0.566 32.278 31.700 0.019 0.000 0.979 4 R N 0.764 121.268 120.500 0.008 0.000 2.457 4 R HA 0.347 4.686 4.340 -0.001 0.000 0.284 4 R C 0.482 176.813 176.300 0.051 0.000 1.024 4 R CA -0.752 55.359 56.100 0.018 0.000 1.025 4 R CB 1.036 31.328 30.300 -0.013 0.000 1.063 4 R HN 0.432 nan 8.270 nan 0.000 0.493 5 K N 2.545 122.991 120.400 0.075 0.000 2.298 5 K HA 0.069 4.389 4.320 -0.001 0.000 0.280 5 K C -0.624 176.068 176.600 0.154 0.000 1.032 5 K CA -0.248 56.108 56.287 0.115 0.000 0.958 5 K CB 0.502 33.073 32.500 0.120 0.000 0.978 5 K HN 0.397 nan 8.250 nan 0.000 0.472 6 F N 4.478 124.430 119.950 0.004 0.000 2.578 6 F HA 0.065 4.592 4.527 -0.001 0.000 0.376 6 F C -0.492 175.336 175.800 0.046 0.000 1.085 6 F CA 0.203 58.196 58.000 -0.012 0.000 1.260 6 F CB 0.303 39.269 39.000 -0.057 0.000 1.095 6 F HN 0.434 nan 8.300 nan 0.000 0.573 7 F N 6.582 126.193 119.950 -0.564 0.000 2.518 7 F HA 0.613 5.140 4.527 -0.001 0.000 0.323 7 F C -1.702 173.807 175.800 -0.485 0.000 1.129 7 F CA -0.802 56.960 58.000 -0.396 0.000 0.920 7 F CB 1.328 40.140 39.000 -0.313 0.000 1.160 7 F HN 0.082 nan 8.300 nan 0.000 0.440 8 V N 5.703 125.226 119.914 -0.652 0.000 2.419 8 V HA 0.591 4.711 4.120 -0.001 0.000 0.287 8 V C 0.127 175.967 176.094 -0.423 0.000 1.017 8 V CA -0.653 61.446 62.300 -0.335 0.000 0.844 8 V CB 1.300 33.042 31.823 -0.136 0.000 1.011 8 V HN 0.978 nan 8.190 nan 0.000 0.429 9 G N 2.646 111.323 108.800 -0.204 0.000 2.367 9 G HA2 0.630 4.589 3.960 -0.001 0.000 0.314 9 G HA3 0.630 4.589 3.960 -0.001 0.000 0.314 9 G C -0.020 174.912 174.900 0.054 0.000 1.130 9 G CA -0.394 44.627 45.100 -0.130 0.000 0.864 9 G HN 0.952 nan 8.290 nan 0.000 0.486 10 G N 0.382 109.150 108.800 -0.054 0.000 2.417 10 G HA2 0.403 4.362 3.960 -0.001 0.000 0.320 10 G HA3 0.403 4.362 3.960 -0.001 0.000 0.320 10 G C -0.735 173.941 174.900 -0.374 0.000 1.204 10 G CA -0.614 44.310 45.100 -0.294 0.000 0.923 10 G HN 0.546 nan 8.290 nan 0.000 0.466 11 N N 2.306 120.877 118.700 -0.214 0.000 2.546 11 N HA 0.159 4.898 4.740 -0.001 0.000 0.238 11 N C 0.595 176.089 175.510 -0.027 0.000 0.984 11 N CA -1.119 51.826 53.050 -0.176 0.000 0.935 11 N CB 0.535 38.956 38.487 -0.111 0.000 1.122 11 N HN 0.518 nan 8.380 nan 0.000 0.510 12 W N 3.441 124.663 121.300 -0.130 0.000 2.525 12 W HA 0.081 4.741 4.660 -0.001 0.000 0.259 12 W C 1.081 177.555 176.519 -0.076 0.000 1.253 12 W CA -0.178 57.101 57.345 -0.110 0.000 1.262 12 W CB -0.661 28.753 29.460 -0.076 0.000 1.122 12 W HN 0.541 nan 8.180 nan 0.000 0.607 13 K N -1.331 119.133 120.400 0.107 0.000 1.987 13 K HA -0.336 3.983 4.320 -0.001 0.000 0.206 13 K C 0.444 177.097 176.600 0.089 0.000 1.587 13 K CA 1.488 57.796 56.287 0.034 0.000 0.589 13 K CB -1.516 30.985 32.500 0.002 0.000 0.682 13 K HN 0.014 nan 8.250 nan 0.000 0.876 14 M N 2.527 122.168 119.600 0.069 0.000 3.512 14 M HA 0.122 4.601 4.480 -0.001 0.000 0.231 14 M C -1.147 175.199 176.300 0.076 0.000 1.345 14 M CA 0.007 55.354 55.300 0.078 0.000 1.504 14 M CB -0.259 32.379 32.600 0.063 0.000 1.074 14 M HN 0.262 nan 8.290 nan 0.000 0.615 15 N N 1.176 119.931 118.700 0.092 0.000 2.229 15 N HA 0.794 5.533 4.740 -0.001 0.000 0.298 15 N C -0.646 174.880 175.510 0.026 0.000 1.114 15 N CA -0.043 53.031 53.050 0.039 0.000 0.776 15 N CB 2.278 40.761 38.487 -0.007 0.000 1.501 15 N HN 0.627 nan 8.380 nan 0.000 0.474 16 G N 1.118 109.902 108.800 -0.028 0.000 2.515 16 G HA2 0.004 3.963 3.960 -0.001 0.000 0.686 16 G HA3 0.004 3.963 3.960 -0.001 0.000 0.686 16 G C -1.734 173.089 174.900 -0.128 0.000 1.274 16 G CA -0.766 44.255 45.100 -0.132 0.000 0.874 16 G HN 0.743 nan 8.290 nan 0.000 0.631 17 D N -0.802 119.434 120.400 -0.272 0.000 2.714 17 D HA 0.619 5.259 4.640 -0.001 0.000 0.278 17 D C 1.244 177.163 176.300 -0.635 0.000 1.102 17 D CA -0.808 52.965 54.000 -0.378 0.000 1.108 17 D CB 0.924 41.641 40.800 -0.139 0.000 1.444 17 D HN 0.473 nan 8.370 nan 0.000 0.568 18 K N -0.619 119.383 120.400 -0.662 0.000 2.063 18 K HA -0.212 4.107 4.320 -0.001 0.000 0.208 18 K C 1.767 178.160 176.600 -0.346 0.000 1.048 18 K CA 1.596 57.430 56.287 -0.755 0.000 0.928 18 K CB -0.087 32.022 32.500 -0.652 0.000 0.713 18 K HN 0.422 nan 8.250 nan 0.000 0.442 19 K N 0.648 120.914 120.400 -0.222 0.000 2.062 19 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 19 K C 2.150 178.685 176.600 -0.108 0.000 1.051 19 K CA 1.833 58.052 56.287 -0.114 0.000 0.941 19 K CB -0.079 32.366 32.500 -0.091 0.000 0.719 19 K HN 0.098 nan 8.250 nan 0.000 0.440 20 S N 0.234 115.839 115.700 -0.158 0.000 2.425 20 S HA -0.013 4.456 4.470 -0.001 0.000 0.225 20 S C 1.953 176.428 174.600 -0.208 0.000 1.024 20 S CA 0.474 58.577 58.200 -0.162 0.000 0.951 20 S CB -0.317 62.784 63.200 -0.165 0.000 0.796 20 S HN 0.351 nan 8.310 nan 0.000 0.498 21 L N 1.159 122.231 121.223 -0.252 0.000 2.240 21 L HA 0.201 4.540 4.340 -0.001 0.000 0.211 21 L C 2.885 179.722 176.870 -0.055 0.000 1.106 21 L CA 0.821 55.492 54.840 -0.282 0.000 0.793 21 L CB -0.877 41.012 42.059 -0.283 0.000 0.927 21 L HN 0.518 nan 8.230 nan 0.000 0.446 22 G N -0.358 108.487 108.800 0.075 0.000 2.408 22 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.217 22 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.217 22 G C 1.472 176.414 174.900 0.070 0.000 1.150 22 G CA 0.413 45.608 45.100 0.158 0.000 0.776 22 G HN 0.337 nan 8.290 nan 0.000 0.542 23 E N -0.594 119.609 120.200 0.005 0.000 2.106 23 E HA -0.047 4.303 4.350 -0.001 0.000 0.192 23 E C 2.348 178.954 176.600 0.009 0.000 0.984 23 E CA 0.483 56.882 56.400 -0.001 0.000 0.806 23 E CB -0.117 29.555 29.700 -0.047 0.000 0.750 23 E HN 0.327 nan 8.360 nan 0.000 0.458 24 L N 0.788 121.974 121.223 -0.062 0.000 2.046 24 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 24 L C 1.908 178.788 176.870 0.016 0.000 1.077 24 L CA 1.555 56.347 54.840 -0.080 0.000 0.747 24 L CB -0.220 41.671 42.059 -0.280 0.000 0.896 24 L HN 0.150 nan 8.230 nan 0.000 0.432 25 I N -1.062 119.524 120.570 0.027 0.000 2.226 25 I HA -0.301 3.869 4.170 -0.001 0.000 0.245 25 I C 2.561 178.721 176.117 0.071 0.000 1.100 25 I CA 1.315 62.664 61.300 0.081 0.000 1.374 25 I CB -0.613 37.419 38.000 0.052 0.000 1.057 25 I HN 0.438 nan 8.210 nan 0.000 0.413 26 H N 0.863 119.938 119.070 0.007 0.000 2.387 26 H HA -0.153 4.402 4.556 -0.001 0.000 0.299 26 H C 2.152 177.489 175.328 0.016 0.000 1.099 26 H CA 2.040 58.092 56.048 0.007 0.000 1.315 26 H CB 0.058 29.820 29.762 0.001 0.000 1.380 26 H HN 0.245 nan 8.280 nan 0.000 0.513 27 T N 1.416 116.072 114.554 0.171 0.000 2.737 27 T HA -0.080 4.269 4.350 -0.001 0.000 0.265 27 T C 2.472 177.219 174.700 0.078 0.000 1.038 27 T CA 1.101 63.275 62.100 0.124 0.000 1.144 27 T CB -0.216 68.710 68.868 0.096 0.000 0.866 27 T HN 0.230 nan 8.240 nan 0.000 0.434 28 L N 1.072 122.349 121.223 0.089 0.000 2.056 28 L HA -0.083 4.256 4.340 -0.001 0.000 0.207 28 L C 2.495 179.378 176.870 0.022 0.000 1.078 28 L CA 0.938 55.829 54.840 0.085 0.000 0.749 28 L CB -0.605 41.546 42.059 0.153 0.000 0.901 28 L HN 0.190 nan 8.230 nan 0.000 0.433 29 N N 0.338 119.026 118.700 -0.020 0.000 2.289 29 N HA -0.108 4.632 4.740 -0.001 0.000 0.184 29 N C 1.627 177.083 175.510 -0.088 0.000 1.016 29 N CA 1.407 54.412 53.050 -0.075 0.000 0.872 29 N CB -0.219 38.178 38.487 -0.149 0.000 0.973 29 N HN 0.344 nan 8.380 nan 0.000 0.433 30 G N -1.249 107.504 108.800 -0.079 0.000 3.126 30 G HA2 0.400 4.359 3.960 -0.001 0.000 0.224 30 G HA3 0.400 4.359 3.960 -0.001 0.000 0.224 30 G C 0.239 175.135 174.900 -0.008 0.000 1.142 30 G CA 0.158 45.230 45.100 -0.047 0.000 0.759 30 G HN 0.366 nan 8.290 nan 0.000 0.550 31 A N 0.515 123.335 122.820 -0.000 0.000 2.371 31 A HA 0.557 4.876 4.320 -0.001 0.000 0.257 31 A C 0.188 177.768 177.584 -0.005 0.000 1.089 31 A CA -0.393 51.647 52.037 0.005 0.000 0.794 31 A CB 0.403 19.409 19.000 0.010 0.000 1.029 31 A HN 0.235 nan 8.150 nan 0.000 0.488 32 K N 1.913 122.310 120.400 -0.006 0.000 2.228 32 K HA 0.302 4.622 4.320 -0.001 0.000 0.284 32 K C -0.895 175.701 176.600 -0.006 0.000 1.088 32 K CA 0.444 56.726 56.287 -0.009 0.000 0.941 32 K CB -0.054 32.437 32.500 -0.015 0.000 1.158 32 K HN 0.517 nan 8.250 nan 0.000 0.438 33 L N 1.462 122.681 121.223 -0.006 0.000 2.322 33 L HA 0.244 4.583 4.340 -0.001 0.000 0.279 33 L C 0.591 177.474 176.870 0.021 0.000 1.036 33 L CA -0.775 54.062 54.840 -0.006 0.000 0.807 33 L CB 1.765 43.807 42.059 -0.027 0.000 1.226 33 L HN 0.460 nan 8.230 nan 0.000 0.433 34 S N 1.133 116.862 115.700 0.047 0.000 2.516 34 S HA 0.173 4.643 4.470 -0.001 0.000 0.282 34 S C 1.084 175.706 174.600 0.036 0.000 1.286 34 S CA 0.041 58.287 58.200 0.077 0.000 1.066 34 S CB 1.182 64.423 63.200 0.069 0.000 0.884 34 S HN 0.719 nan 8.310 nan 0.000 0.491 35 A N 3.761 126.604 122.820 0.039 0.000 2.015 35 A HA -0.066 4.253 4.320 -0.001 0.000 0.219 35 A C 1.351 178.950 177.584 0.026 0.000 1.163 35 A CA 1.489 53.541 52.037 0.026 0.000 0.646 35 A CB -0.355 18.661 19.000 0.026 0.000 0.806 35 A HN 0.897 nan 8.150 nan 0.000 0.448 36 D N -1.234 119.181 120.400 0.024 0.000 2.395 36 D HA 0.109 4.748 4.640 -0.001 0.000 0.226 36 D C -0.181 176.153 176.300 0.057 0.000 1.146 36 D CA 0.179 54.197 54.000 0.030 0.000 0.830 36 D CB -0.493 40.313 40.800 0.010 0.000 0.958 36 D HN 0.067 nan 8.370 nan 0.000 0.501 37 T N 0.278 114.864 114.554 0.054 0.000 2.807 37 T HA 0.283 4.632 4.350 -0.001 0.000 0.279 37 T C -0.741 173.959 174.700 -0.000 0.000 0.993 37 T CA -0.735 61.415 62.100 0.084 0.000 0.970 37 T CB 2.235 71.165 68.868 0.104 0.000 0.950 37 T HN 0.111 nan 8.240 nan 0.000 0.441 38 E N 2.924 123.097 120.200 -0.044 0.000 2.167 38 E HA 0.474 4.823 4.350 -0.001 0.000 0.284 38 E C -1.071 175.270 176.600 -0.432 0.000 1.016 38 E CA -0.580 55.737 56.400 -0.139 0.000 0.817 38 E CB 0.574 30.278 29.700 0.008 0.000 1.080 38 E HN 0.308 nan 8.360 nan 0.000 0.397 39 V N 4.954 124.655 119.914 -0.355 0.000 2.459 39 V HA 0.449 4.568 4.120 -0.001 0.000 0.295 39 V C -0.424 175.419 176.094 -0.420 0.000 1.029 39 V CA -0.814 61.243 62.300 -0.406 0.000 0.874 39 V CB 1.670 33.363 31.823 -0.216 0.000 0.985 39 V HN 0.497 nan 8.190 nan 0.000 0.438 40 V N 2.937 122.540 119.914 -0.518 0.000 2.709 40 V HA 0.455 4.574 4.120 -0.001 0.000 0.308 40 V C -0.507 175.410 176.094 -0.296 0.000 1.062 40 V CA -0.463 61.577 62.300 -0.434 0.000 0.901 40 V CB 2.088 33.493 31.823 -0.696 0.000 1.003 40 V HN 0.988 nan 8.190 nan 0.000 0.425 41 C N 3.176 122.291 119.300 -0.308 0.000 2.351 41 C HA 0.767 5.227 4.460 -0.001 0.000 0.326 41 C C 0.899 175.493 174.990 -0.660 0.000 1.272 41 C CA -0.740 57.937 59.018 -0.569 0.000 1.650 41 C CB 0.813 28.152 27.740 -0.669 0.000 2.257 41 C HN 1.088 nan 8.230 nan 0.000 0.505 42 G N 2.313 110.670 108.800 -0.737 0.000 2.504 42 G HA2 0.575 4.534 3.960 -0.001 0.000 0.326 42 G HA3 0.575 4.534 3.960 -0.001 0.000 0.326 42 G C -0.074 174.517 174.900 -0.515 0.000 1.073 42 G CA 0.049 44.870 45.100 -0.466 0.000 1.030 42 G HN 1.119 nan 8.290 nan 0.000 0.448 43 A N 4.641 127.267 122.820 -0.324 0.000 2.282 43 A HA 0.913 5.232 4.320 -0.001 0.000 0.319 43 A C -2.333 175.331 177.584 0.134 0.000 1.121 43 A CA -1.569 50.492 52.037 0.039 0.000 0.836 43 A CB 1.112 20.225 19.000 0.189 0.000 1.146 43 A HN 0.484 nan 8.150 nan 0.000 0.494 44 P HA 0.101 nan 4.420 nan 0.000 0.272 44 P C 0.929 178.287 177.300 0.097 0.000 1.223 44 P CA 0.229 63.421 63.100 0.153 0.000 0.784 44 P CB 0.713 32.535 31.700 0.202 0.000 0.923 45 S N 2.262 117.970 115.700 0.014 0.000 2.383 45 S HA -0.211 4.259 4.470 -0.001 0.000 0.229 45 S C 1.813 176.390 174.600 -0.039 0.000 1.030 45 S CA 0.986 59.182 58.200 -0.007 0.000 1.002 45 S CB -1.326 61.855 63.200 -0.032 0.000 0.829 45 S HN 0.510 nan 8.310 nan 0.000 0.467 46 I N -0.182 120.297 120.570 -0.151 0.000 2.916 46 I HA -0.029 4.141 4.170 -0.001 0.000 0.267 46 I C 0.735 176.644 176.117 -0.347 0.000 1.263 46 I CA 0.981 62.098 61.300 -0.305 0.000 1.471 46 I CB 0.072 37.783 38.000 -0.482 0.000 1.089 46 I HN 0.310 nan 8.210 nan 0.000 0.468 47 Y N -1.037 119.322 120.300 0.097 0.000 2.612 47 Y HA 0.227 4.776 4.550 -0.001 0.000 0.250 47 Y C 1.674 177.721 175.900 0.244 0.000 1.175 47 Y CA -0.536 57.673 58.100 0.182 0.000 1.205 47 Y CB 0.341 38.926 38.460 0.209 0.000 1.201 47 Y HN 0.019 nan 8.280 nan 0.000 0.532 48 L N 0.050 121.425 121.223 0.253 0.000 2.017 48 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 48 L C 2.242 179.215 176.870 0.172 0.000 1.073 48 L CA 1.601 56.550 54.840 0.182 0.000 0.745 48 L CB -0.191 41.927 42.059 0.097 0.000 0.894 48 L HN 0.275 nan 8.230 nan 0.000 0.432 49 D N -0.163 120.337 120.400 0.168 0.000 2.117 49 D HA -0.269 4.371 4.640 -0.001 0.000 0.197 49 D C 2.028 178.438 176.300 0.184 0.000 0.987 49 D CA 1.281 55.368 54.000 0.145 0.000 0.829 49 D CB -0.060 40.818 40.800 0.129 0.000 0.961 49 D HN 0.269 nan 8.370 nan 0.000 0.460 50 F N 0.924 120.951 119.950 0.128 0.000 2.146 50 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 50 F C 2.129 178.006 175.800 0.127 0.000 1.096 50 F CA 1.855 59.933 58.000 0.129 0.000 1.275 50 F CB -0.355 38.750 39.000 0.176 0.000 1.008 50 F HN -0.006 nan 8.300 nan 0.000 0.480 51 A N 0.585 123.485 122.820 0.133 0.000 1.902 51 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 51 A C 2.170 179.735 177.584 -0.030 0.000 1.181 51 A CA 1.819 53.887 52.037 0.052 0.000 0.623 51 A CB -0.793 18.368 19.000 0.268 0.000 0.818 51 A HN 0.430 nan 8.150 nan 0.000 0.443 52 R N -0.089 120.419 120.500 0.013 0.000 2.092 52 R HA -0.079 4.260 4.340 -0.001 0.000 0.231 52 R C 2.180 178.462 176.300 -0.031 0.000 1.119 52 R CA 1.987 58.089 56.100 0.004 0.000 0.970 52 R CB -0.620 29.698 30.300 0.030 0.000 0.864 52 R HN 0.687 nan 8.270 nan 0.000 0.440 53 Q N -0.264 119.500 119.800 -0.060 0.000 2.046 53 Q HA -0.095 4.245 4.340 -0.001 0.000 0.200 53 Q C 1.704 177.634 176.000 -0.118 0.000 0.975 53 Q CA 1.580 57.340 55.803 -0.072 0.000 0.836 53 Q CB 0.049 28.754 28.738 -0.056 0.000 0.896 53 Q HN 0.190 nan 8.270 nan 0.000 0.428 54 K N 0.098 120.362 120.400 -0.227 0.000 2.167 54 K HA 0.052 4.372 4.320 -0.001 0.000 0.203 54 K C 0.711 177.238 176.600 -0.122 0.000 1.052 54 K CA 0.291 56.442 56.287 -0.226 0.000 0.956 54 K CB 0.044 32.284 32.500 -0.432 0.000 0.735 54 K HN 0.183 nan 8.250 nan 0.000 0.451 55 L N 2.215 123.388 121.223 -0.084 0.000 2.417 55 L HA 0.042 4.382 4.340 -0.001 0.000 0.268 55 L C 0.768 177.624 176.870 -0.024 0.000 1.158 55 L CA -0.202 54.624 54.840 -0.024 0.000 0.819 55 L CB 0.500 42.570 42.059 0.017 0.000 1.112 55 L HN 0.118 nan 8.230 nan 0.000 0.458 56 D N 1.629 122.018 120.400 -0.018 0.000 2.443 56 D HA 0.003 4.642 4.640 -0.001 0.000 0.239 56 D C 0.703 177.002 176.300 -0.001 0.000 1.136 56 D CA 0.318 54.309 54.000 -0.016 0.000 0.879 56 D CB 1.661 42.450 40.800 -0.019 0.000 1.195 56 D HN 0.679 nan 8.370 nan 0.000 0.443 57 A N 4.495 127.315 122.820 0.001 0.000 2.024 57 A HA -0.202 4.118 4.320 -0.001 0.000 0.220 57 A C 1.892 179.490 177.584 0.023 0.000 1.164 57 A CA 1.315 53.360 52.037 0.014 0.000 0.643 57 A CB -0.199 18.808 19.000 0.012 0.000 0.806 57 A HN 0.679 nan 8.150 nan 0.000 0.451 58 K N -0.814 119.594 120.400 0.015 0.000 2.442 58 K HA 0.086 4.405 4.320 -0.001 0.000 0.198 58 K C -0.225 176.383 176.600 0.012 0.000 1.044 58 K CA 0.478 56.775 56.287 0.016 0.000 0.948 58 K CB -0.131 32.373 32.500 0.006 0.000 0.762 58 K HN 0.509 nan 8.250 nan 0.000 0.472 59 I N 0.718 121.295 120.570 0.011 0.000 2.378 59 I HA 0.177 4.347 4.170 -0.001 0.000 0.291 59 I C 0.575 176.702 176.117 0.016 0.000 0.992 59 I CA -0.893 60.405 61.300 -0.003 0.000 1.154 59 I CB 1.788 39.791 38.000 0.004 0.000 1.315 59 I HN -0.029 nan 8.210 nan 0.000 0.448 60 G N 5.131 113.933 108.800 0.004 0.000 2.569 60 G HA2 0.483 4.442 3.960 -0.001 0.000 0.249 60 G HA3 0.483 4.442 3.960 -0.001 0.000 0.249 60 G C -0.619 174.291 174.900 0.017 0.000 1.216 60 G CA -0.200 44.951 45.100 0.085 0.000 0.845 60 G HN 0.363 nan 8.290 nan 0.000 0.568 61 V N 0.548 120.522 119.914 0.099 0.000 2.540 61 V HA 0.724 4.844 4.120 -0.001 0.000 0.302 61 V C 0.256 176.408 176.094 0.097 0.000 1.035 61 V CA -0.653 61.657 62.300 0.017 0.000 0.873 61 V CB 1.410 33.243 31.823 0.017 0.000 0.992 61 V HN 1.144 nan 8.190 nan 0.000 0.428 62 A N 3.418 126.241 122.820 0.005 0.000 2.355 62 A HA 0.944 5.263 4.320 -0.001 0.000 0.317 62 A C 0.089 177.675 177.584 0.004 0.000 1.094 62 A CA -0.260 51.822 52.037 0.074 0.000 0.764 62 A CB 1.486 20.517 19.000 0.051 0.000 1.230 62 A HN 1.341 nan 8.150 nan 0.000 0.448 63 A N 0.883 123.723 122.820 0.034 0.000 2.366 63 A HA 0.435 4.754 4.320 -0.001 0.000 0.249 63 A C 0.628 178.209 177.584 -0.004 0.000 1.084 63 A CA -0.086 51.956 52.037 0.009 0.000 0.794 63 A CB 0.119 19.126 19.000 0.012 0.000 1.034 63 A HN 0.884 nan 8.150 nan 0.000 0.491 64 Q N -0.361 119.427 119.800 -0.020 0.000 2.360 64 Q HA 0.106 4.446 4.340 -0.001 0.000 0.202 64 Q C -0.342 175.646 176.000 -0.020 0.000 0.915 64 Q CA 0.222 56.004 55.803 -0.036 0.000 0.943 64 Q CB 0.204 28.910 28.738 -0.053 0.000 1.064 64 Q HN 0.718 nan 8.270 nan 0.000 0.511 65 N N -0.900 117.794 118.700 -0.009 0.000 3.545 65 N HA 0.216 4.955 4.740 -0.001 0.000 0.227 65 N C -1.866 173.645 175.510 0.002 0.000 1.380 65 N CA -0.487 52.563 53.050 0.000 0.000 0.892 65 N CB 1.027 39.505 38.487 -0.015 0.000 1.441 65 N HN 0.122 nan 8.380 nan 0.000 0.497 66 C N -1.046 118.263 119.300 0.015 0.000 3.293 66 C HA 0.760 5.220 4.460 -0.001 0.000 0.362 66 C C -1.334 173.709 174.990 0.089 0.000 1.539 66 C CA -0.898 58.137 59.018 0.028 0.000 1.201 66 C CB 0.391 28.125 27.740 -0.010 0.000 1.770 66 C HN 0.684 nan 8.230 nan 0.000 0.440 67 Y N 1.300 121.554 120.300 -0.077 0.000 2.596 67 Y HA 0.631 5.181 4.550 -0.001 0.000 0.326 67 Y C 1.326 177.202 175.900 -0.040 0.000 1.167 67 Y CA -0.632 57.408 58.100 -0.100 0.000 1.246 67 Y CB 1.477 39.834 38.460 -0.171 0.000 1.347 67 Y HN 0.854 nan 8.280 nan 0.000 0.515 68 K N 0.802 120.792 120.400 -0.684 0.000 2.397 68 K HA 0.416 4.736 4.320 -0.001 0.000 0.202 68 K C -1.011 175.477 176.600 -0.186 0.000 1.022 68 K CA 0.189 56.261 56.287 -0.358 0.000 1.141 68 K CB -0.143 31.990 32.500 -0.611 0.000 0.857 68 K HN 0.256 nan 8.250 nan 0.000 0.514 69 V N -3.682 116.208 119.914 -0.040 0.000 3.078 69 V HA 0.428 4.547 4.120 -0.001 0.000 0.311 69 V C -2.553 173.729 176.094 0.314 0.000 1.138 69 V CA -2.194 60.127 62.300 0.035 0.000 1.007 69 V CB 2.020 33.821 31.823 -0.036 0.000 1.045 69 V HN -0.209 nan 8.190 nan 0.000 0.432 70 P HA 0.095 nan 4.420 nan 0.000 0.222 70 P C -0.159 177.225 177.300 0.140 0.000 1.153 70 P CA 1.094 64.319 63.100 0.209 0.000 0.798 70 P CB 0.053 31.853 31.700 0.166 0.000 0.796 71 K N -3.098 117.401 120.400 0.165 0.000 2.642 71 K HA 0.632 4.952 4.320 -0.001 0.000 0.290 71 K C -0.855 175.893 176.600 0.247 0.000 1.006 71 K CA -0.779 55.608 56.287 0.165 0.000 0.869 71 K CB 1.194 33.759 32.500 0.107 0.000 1.499 71 K HN 0.049 nan 8.250 nan 0.000 0.403 72 G N -0.364 108.581 108.800 0.241 0.000 2.369 72 G HA2 0.366 4.325 3.960 -0.001 0.000 0.293 72 G HA3 0.366 4.325 3.960 -0.001 0.000 0.293 72 G C -1.537 173.404 174.900 0.068 0.000 1.301 72 G CA -0.483 44.756 45.100 0.232 0.000 0.913 72 G HN 0.887 nan 8.290 nan 0.000 0.540 73 A N -0.039 122.610 122.820 -0.285 0.000 2.990 73 A HA 0.668 4.987 4.320 -0.001 0.000 0.282 73 A C -0.656 176.425 177.584 -0.839 0.000 1.688 73 A CA 0.029 51.803 52.037 -0.437 0.000 1.391 73 A CB -1.165 17.604 19.000 -0.385 0.000 1.112 73 A HN 1.003 nan 8.150 nan 0.000 0.588 74 F N 0.622 120.521 119.950 -0.084 0.000 2.710 74 F HA 0.189 4.715 4.527 -0.001 0.000 0.345 74 F C 0.599 176.305 175.800 -0.157 0.000 1.362 74 F CA -0.508 57.387 58.000 -0.175 0.000 1.175 74 F CB 0.832 39.643 39.000 -0.315 0.000 1.561 74 F HN 0.185 nan 8.300 nan 0.000 0.593 75 T N 1.162 115.693 114.554 -0.039 0.000 2.871 75 T HA 0.353 4.703 4.350 -0.001 0.000 0.296 75 T C 1.143 175.818 174.700 -0.042 0.000 0.998 75 T CA 1.525 63.601 62.100 -0.040 0.000 1.162 75 T CB 0.484 69.320 68.868 -0.053 0.000 0.947 75 T HN 0.996 nan 8.240 nan 0.000 0.536 76 G N 2.767 111.542 108.800 -0.041 0.000 2.176 76 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.232 76 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.232 76 G C -0.053 174.807 174.900 -0.068 0.000 0.986 76 G CA -0.423 44.642 45.100 -0.058 0.000 0.643 76 G HN 0.601 nan 8.290 nan 0.000 0.522 77 E N 0.211 120.377 120.200 -0.056 0.000 2.227 77 E HA 0.742 5.091 4.350 -0.001 0.000 0.268 77 E C 0.672 177.265 176.600 -0.011 0.000 0.990 77 E CA -0.467 55.897 56.400 -0.059 0.000 0.856 77 E CB 1.901 31.519 29.700 -0.136 0.000 1.159 77 E HN 0.804 nan 8.360 nan 0.000 0.401 78 I N -2.299 118.273 120.570 0.004 0.000 2.785 78 I HA 0.589 4.759 4.170 -0.001 0.000 0.302 78 I C -0.142 175.995 176.117 0.034 0.000 1.069 78 I CA -0.925 60.384 61.300 0.016 0.000 1.045 78 I CB 2.201 40.200 38.000 -0.002 0.000 1.236 78 I HN 0.332 nan 8.210 nan 0.000 0.429 79 S N 2.177 117.890 115.700 0.022 0.000 2.638 79 S HA 0.597 5.066 4.470 -0.001 0.000 0.298 79 S C -2.163 172.397 174.600 -0.067 0.000 1.111 79 S CA -1.442 56.754 58.200 -0.007 0.000 1.027 79 S CB 1.567 64.779 63.200 0.020 0.000 1.064 79 S HN 0.549 nan 8.310 nan 0.000 0.525 80 P HA -0.146 nan 4.420 nan 0.000 0.217 80 P C 1.578 178.804 177.300 -0.123 0.000 1.151 80 P CA 2.051 65.047 63.100 -0.174 0.000 0.849 80 P CB -0.236 31.270 31.700 -0.323 0.000 0.787 81 A N -0.996 121.760 122.820 -0.107 0.000 1.917 81 A HA -0.246 4.074 4.320 -0.001 0.000 0.219 81 A C 2.152 179.716 177.584 -0.033 0.000 1.182 81 A CA 2.268 54.272 52.037 -0.055 0.000 0.633 81 A CB -1.422 17.565 19.000 -0.021 0.000 0.819 81 A HN 0.162 nan 8.150 nan 0.000 0.448 82 M N -1.139 118.447 119.600 -0.025 0.000 2.254 82 M HA 0.027 4.506 4.480 -0.001 0.000 0.265 82 M C 2.018 178.311 176.300 -0.012 0.000 1.066 82 M CA 1.127 56.420 55.300 -0.010 0.000 1.123 82 M CB -0.386 32.213 32.600 -0.002 0.000 1.388 82 M HN 0.365 nan 8.290 nan 0.000 0.425 83 I N 0.294 120.850 120.570 -0.024 0.000 2.202 83 I HA -0.272 3.897 4.170 -0.001 0.000 0.242 83 I C 2.292 178.397 176.117 -0.019 0.000 1.091 83 I CA 1.423 62.712 61.300 -0.017 0.000 1.368 83 I CB -0.310 37.675 38.000 -0.026 0.000 1.058 83 I HN 0.208 nan 8.210 nan 0.000 0.410 84 K N 0.321 120.698 120.400 -0.037 0.000 2.147 84 K HA -0.242 4.077 4.320 -0.001 0.000 0.205 84 K C 1.728 178.316 176.600 -0.020 0.000 1.049 84 K CA 1.773 58.038 56.287 -0.037 0.000 0.936 84 K CB -0.206 32.263 32.500 -0.052 0.000 0.722 84 K HN 0.239 nan 8.250 nan 0.000 0.446 85 D N 0.954 121.346 120.400 -0.014 0.000 2.144 85 D HA -0.152 4.487 4.640 -0.001 0.000 0.199 85 D C 1.541 177.843 176.300 0.005 0.000 0.984 85 D CA 1.103 55.101 54.000 -0.004 0.000 0.834 85 D CB 0.066 40.865 40.800 -0.001 0.000 0.955 85 D HN 0.291 nan 8.370 nan 0.000 0.465 86 I N -3.666 116.910 120.570 0.010 0.000 3.578 86 I HA 0.421 4.591 4.170 -0.001 0.000 0.295 86 I C 1.521 177.650 176.117 0.020 0.000 1.280 86 I CA 0.645 61.958 61.300 0.022 0.000 1.347 86 I CB 0.196 38.217 38.000 0.035 0.000 1.051 86 I HN 0.089 nan 8.210 nan 0.000 0.460 87 G N 0.460 109.266 108.800 0.010 0.000 2.148 87 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.203 87 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.203 87 G C 0.300 175.209 174.900 0.014 0.000 0.993 87 G CA -0.191 44.913 45.100 0.008 0.000 0.661 87 G HN 0.904 nan 8.290 nan 0.000 0.518 88 A N -0.336 122.494 122.820 0.018 0.000 2.286 88 A HA 0.938 5.258 4.320 -0.001 0.000 0.286 88 A C 1.100 178.689 177.584 0.007 0.000 1.097 88 A CA 0.587 52.646 52.037 0.036 0.000 0.821 88 A CB 1.357 20.385 19.000 0.048 0.000 1.076 88 A HN 1.762 nan 8.150 nan 0.000 0.490 89 A N 0.136 122.972 122.820 0.027 0.000 2.551 89 A HA 0.484 4.804 4.320 -0.001 0.000 0.252 89 A C -0.318 177.079 177.584 -0.313 0.000 1.199 89 A CA -0.189 51.763 52.037 -0.142 0.000 0.972 89 A CB 0.132 19.022 19.000 -0.184 0.000 1.153 89 A HN 0.741 nan 8.150 nan 0.000 0.559 90 W N -2.498 118.794 121.300 -0.012 0.000 2.975 90 W HA 0.634 5.293 4.660 -0.001 0.000 0.342 90 W C -0.743 175.761 176.519 -0.025 0.000 1.168 90 W CA -0.744 56.598 57.345 -0.005 0.000 1.141 90 W CB 1.885 31.363 29.460 0.030 0.000 1.445 90 W HN -0.003 nan 8.180 nan 0.000 0.560 91 V N 3.234 123.309 119.914 0.269 0.000 2.777 91 V HA 0.510 4.629 4.120 -0.001 0.000 0.306 91 V C -1.121 175.052 176.094 0.132 0.000 1.112 91 V CA -0.963 61.417 62.300 0.133 0.000 0.917 91 V CB 1.581 33.430 31.823 0.043 0.000 1.018 91 V HN 0.471 nan 8.190 nan 0.000 0.426 92 I N 7.180 127.799 120.570 0.083 0.000 2.325 92 I HA 0.444 4.613 4.170 -0.001 0.000 0.291 92 I C -0.492 175.662 176.117 0.062 0.000 1.019 92 I CA -0.112 61.231 61.300 0.072 0.000 1.302 92 I CB 1.079 39.105 38.000 0.043 0.000 1.401 92 I HN 0.386 nan 8.210 nan 0.000 0.485 93 L N 5.190 126.452 121.223 0.065 0.000 2.401 93 L HA 0.558 4.897 4.340 -0.001 0.000 0.266 93 L C 0.780 177.687 176.870 0.063 0.000 0.991 93 L CA -0.570 54.301 54.840 0.051 0.000 0.818 93 L CB 1.967 44.038 42.059 0.020 0.000 1.321 93 L HN 0.849 nan 8.230 nan 0.000 0.413 94 G N 0.731 109.571 108.800 0.068 0.000 2.143 94 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.248 94 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.248 94 G C 0.131 175.082 174.900 0.085 0.000 0.991 94 G CA 0.453 45.589 45.100 0.059 0.000 0.689 94 G HN 0.843 nan 8.290 nan 0.000 0.522 95 H N 0.548 119.640 119.070 0.037 0.000 3.016 95 H HA 0.373 4.929 4.556 -0.001 0.000 0.345 95 H C 1.952 177.327 175.328 0.079 0.000 1.066 95 H CA 1.406 57.480 56.048 0.043 0.000 1.390 95 H CB 0.834 30.622 29.762 0.042 0.000 1.344 95 H HN 0.243 nan 8.280 nan 0.000 0.605 96 S N 2.441 117.924 115.700 -0.363 0.000 2.380 96 S HA -0.270 4.200 4.470 -0.001 0.000 0.229 96 S C 1.706 176.448 174.600 0.237 0.000 1.043 96 S CA 2.058 60.252 58.200 -0.009 0.000 1.038 96 S CB -0.217 62.861 63.200 -0.204 0.000 0.872 96 S HN 0.827 nan 8.310 nan 0.000 0.456 97 E N 0.159 120.579 120.200 0.367 0.000 2.106 97 E HA -0.068 4.282 4.350 -0.001 0.000 0.192 97 E C 2.580 179.388 176.600 0.347 0.000 0.984 97 E CA 0.933 57.535 56.400 0.337 0.000 0.806 97 E CB -0.017 29.904 29.700 0.368 0.000 0.750 97 E HN 0.346 nan 8.360 nan 0.000 0.458 98 R N 0.685 121.398 120.500 0.355 0.000 2.073 98 R HA -0.045 4.294 4.340 -0.001 0.000 0.234 98 R C 2.224 178.637 176.300 0.188 0.000 1.134 98 R CA 1.246 57.536 56.100 0.315 0.000 0.952 98 R CB -0.645 29.773 30.300 0.196 0.000 0.850 98 R HN 0.190 nan 8.270 nan 0.000 0.433 99 R N -0.386 120.151 120.500 0.061 0.000 2.081 99 R HA -0.074 4.265 4.340 -0.001 0.000 0.235 99 R C 2.118 178.259 176.300 -0.264 0.000 1.131 99 R CA 1.304 57.306 56.100 -0.163 0.000 0.960 99 R CB -0.171 29.904 30.300 -0.376 0.000 0.856 99 R HN 0.462 nan 8.270 nan 0.000 0.436 100 H N -1.375 117.719 119.070 0.041 0.000 2.506 100 H HA 0.131 4.686 4.556 -0.001 0.000 0.289 100 H C 2.112 177.404 175.328 -0.061 0.000 1.009 100 H CA 0.759 56.806 56.048 -0.001 0.000 1.303 100 H CB 0.453 30.213 29.762 -0.003 0.000 1.453 100 H HN -0.028 nan 8.280 nan 0.000 0.526 101 V N 0.383 120.282 119.914 -0.026 0.000 2.535 101 V HA -0.103 4.016 4.120 -0.001 0.000 0.246 101 V C 1.331 177.109 176.094 -0.526 0.000 1.045 101 V CA 1.322 63.418 62.300 -0.341 0.000 1.058 101 V CB -0.349 31.122 31.823 -0.586 0.000 0.689 101 V HN 0.149 nan 8.190 nan 0.000 0.461 102 F N 0.276 120.255 119.950 0.048 0.000 2.678 102 F HA 0.528 5.054 4.527 -0.001 0.000 0.305 102 F C 1.757 177.568 175.800 0.019 0.000 1.090 102 F CA 0.350 58.370 58.000 0.033 0.000 1.272 102 F CB -0.006 39.015 39.000 0.034 0.000 1.060 102 F HN 0.214 nan 8.300 nan 0.000 0.576 103 G N 0.998 109.861 108.800 0.105 0.000 2.176 103 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.252 103 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.252 103 G C -0.029 174.900 174.900 0.047 0.000 1.024 103 G CA -0.246 44.884 45.100 0.050 0.000 0.755 103 G HN 0.407 nan 8.290 nan 0.000 0.507 104 E N 1.073 121.306 120.200 0.056 0.000 2.324 104 E HA 0.395 4.744 4.350 -0.001 0.000 0.271 104 E C 1.041 177.635 176.600 -0.009 0.000 1.028 104 E CA 0.396 56.821 56.400 0.041 0.000 0.890 104 E CB 0.767 30.503 29.700 0.060 0.000 1.004 104 E HN 0.560 nan 8.360 nan 0.000 0.431 105 S N 2.389 118.089 115.700 -0.000 0.000 2.632 105 S HA 0.085 4.554 4.470 -0.001 0.000 0.267 105 S C 0.557 175.146 174.600 -0.018 0.000 1.276 105 S CA -0.817 57.374 58.200 -0.014 0.000 0.998 105 S CB 1.122 64.323 63.200 0.000 0.000 0.953 105 S HN 0.376 nan 8.310 nan 0.000 0.547 106 D N 1.098 121.487 120.400 -0.019 0.000 2.149 106 D HA -0.090 4.550 4.640 -0.001 0.000 0.198 106 D C 1.696 177.989 176.300 -0.012 0.000 0.990 106 D CA 1.632 55.624 54.000 -0.014 0.000 0.839 106 D CB -0.340 40.457 40.800 -0.005 0.000 0.948 106 D HN 0.748 nan 8.370 nan 0.000 0.460 107 E N 0.059 120.253 120.200 -0.010 0.000 2.107 107 E HA -0.063 4.286 4.350 -0.001 0.000 0.191 107 E C 1.946 178.529 176.600 -0.029 0.000 0.982 107 E CA 0.097 56.488 56.400 -0.014 0.000 0.809 107 E CB -0.166 29.530 29.700 -0.007 0.000 0.756 107 E HN 0.133 nan 8.360 nan 0.000 0.459 108 L N 0.504 121.713 121.223 -0.024 0.000 2.083 108 L HA -0.086 4.253 4.340 -0.001 0.000 0.209 108 L C 1.807 178.644 176.870 -0.054 0.000 1.083 108 L CA 1.558 56.374 54.840 -0.040 0.000 0.752 108 L CB -0.108 41.949 42.059 -0.004 0.000 0.899 108 L HN 0.123 nan 8.230 nan 0.000 0.433 109 I N -0.618 119.932 120.570 -0.033 0.000 2.353 109 I HA -0.110 4.059 4.170 -0.001 0.000 0.248 109 I C 2.478 178.567 176.117 -0.046 0.000 1.119 109 I CA 1.015 62.296 61.300 -0.031 0.000 1.417 109 I CB -0.986 37.006 38.000 -0.014 0.000 1.078 109 I HN 0.381 nan 8.210 nan 0.000 0.421 110 G N 0.136 108.910 108.800 -0.044 0.000 2.440 110 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.218 110 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.218 110 G C 1.589 176.444 174.900 -0.074 0.000 1.154 110 G CA 0.621 45.690 45.100 -0.052 0.000 0.767 110 G HN 0.367 nan 8.290 nan 0.000 0.552 111 Q N -0.097 119.652 119.800 -0.084 0.000 2.079 111 Q HA -0.019 4.320 4.340 -0.001 0.000 0.200 111 Q C 2.646 178.572 176.000 -0.122 0.000 0.974 111 Q CA 1.313 57.047 55.803 -0.116 0.000 0.840 111 Q CB -0.086 28.563 28.738 -0.148 0.000 0.898 111 Q HN 0.409 nan 8.270 nan 0.000 0.430 112 K N -0.300 120.028 120.400 -0.121 0.000 2.097 112 K HA -0.116 4.204 4.320 -0.001 0.000 0.206 112 K C 2.015 178.576 176.600 -0.065 0.000 1.049 112 K CA 1.152 57.376 56.287 -0.105 0.000 0.933 112 K CB 0.003 32.451 32.500 -0.086 0.000 0.717 112 K HN 0.028 nan 8.250 nan 0.000 0.442 113 V N 1.205 121.074 119.914 -0.074 0.000 2.307 113 V HA -0.233 3.886 4.120 -0.001 0.000 0.245 113 V C 2.305 178.340 176.094 -0.099 0.000 1.045 113 V CA 1.983 64.231 62.300 -0.088 0.000 1.024 113 V CB -0.599 31.160 31.823 -0.107 0.000 0.651 113 V HN 0.355 nan 8.190 nan 0.000 0.449 114 A N -1.154 121.608 122.820 -0.097 0.000 1.948 114 A HA -0.332 3.987 4.320 -0.001 0.000 0.220 114 A C 2.162 179.734 177.584 -0.019 0.000 1.177 114 A CA 2.415 54.399 52.037 -0.088 0.000 0.636 114 A CB -0.945 18.001 19.000 -0.090 0.000 0.815 114 A HN 0.767 nan 8.150 nan 0.000 0.449 115 H N -1.032 117.958 119.070 -0.135 0.000 2.333 115 H HA 0.046 4.602 4.556 -0.001 0.000 0.302 115 H C 2.432 177.693 175.328 -0.112 0.000 1.075 115 H CA 0.841 56.814 56.048 -0.125 0.000 1.348 115 H CB 0.002 29.677 29.762 -0.145 0.000 1.393 115 H HN 0.477 nan 8.280 nan 0.000 0.509 116 A N 1.199 123.968 122.820 -0.085 0.000 1.917 116 A HA -0.192 4.128 4.320 -0.001 0.000 0.219 116 A C 2.491 179.990 177.584 -0.141 0.000 1.182 116 A CA 1.599 53.537 52.037 -0.164 0.000 0.633 116 A CB -0.903 18.026 19.000 -0.118 0.000 0.819 116 A HN 0.441 nan 8.150 nan 0.000 0.448 117 L N -1.137 120.018 121.223 -0.114 0.000 2.056 117 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 117 L C 3.037 179.851 176.870 -0.093 0.000 1.078 117 L CA 1.000 55.765 54.840 -0.125 0.000 0.749 117 L CB -0.538 41.434 42.059 -0.146 0.000 0.901 117 L HN 0.440 nan 8.230 nan 0.000 0.433 118 A N -0.706 122.087 122.820 -0.044 0.000 2.067 118 A HA -0.137 4.183 4.320 -0.001 0.000 0.219 118 A C 2.030 179.604 177.584 -0.016 0.000 1.158 118 A CA 1.194 53.225 52.037 -0.011 0.000 0.661 118 A CB -0.205 18.822 19.000 0.044 0.000 0.801 118 A HN 0.348 nan 8.150 nan 0.000 0.452 119 E N -1.461 118.705 120.200 -0.056 0.000 2.474 119 E HA 0.190 4.539 4.350 -0.001 0.000 0.194 119 E C 1.010 177.548 176.600 -0.105 0.000 1.041 119 E CA 0.666 57.012 56.400 -0.089 0.000 0.874 119 E CB 0.167 29.758 29.700 -0.182 0.000 0.914 119 E HN 0.769 nan 8.360 nan 0.000 0.498 120 G N 1.481 110.210 108.800 -0.119 0.000 2.141 120 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.195 120 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.195 120 G C 0.090 174.877 174.900 -0.187 0.000 1.012 120 G CA -0.128 44.891 45.100 -0.135 0.000 0.696 120 G HN 0.131 nan 8.290 nan 0.000 0.508 121 L N 0.400 121.501 121.223 -0.203 0.000 2.360 121 L HA 0.700 5.039 4.340 -0.001 0.000 0.271 121 L C 1.338 177.998 176.870 -0.350 0.000 1.057 121 L CA -0.434 54.250 54.840 -0.260 0.000 0.803 121 L CB 1.347 43.296 42.059 -0.184 0.000 1.207 121 L HN 0.212 nan 8.230 nan 0.000 0.445 122 G N 0.997 109.430 108.800 -0.610 0.000 2.476 122 G HA2 0.492 4.452 3.960 -0.001 0.000 0.269 122 G HA3 0.492 4.452 3.960 -0.001 0.000 0.269 122 G C -0.830 173.986 174.900 -0.140 0.000 1.195 122 G CA -0.253 44.392 45.100 -0.758 0.000 0.843 122 G HN 0.303 nan 8.290 nan 0.000 0.545 123 V N 2.190 122.151 119.914 0.077 0.000 2.588 123 V HA 0.345 4.465 4.120 -0.001 0.000 0.304 123 V C -0.217 176.007 176.094 0.216 0.000 1.042 123 V CA -0.545 61.846 62.300 0.152 0.000 0.877 123 V CB 1.858 33.683 31.823 0.004 0.000 0.996 123 V HN 0.649 nan 8.190 nan 0.000 0.425 124 I N 4.323 125.001 120.570 0.180 0.000 2.310 124 I HA 0.535 4.704 4.170 -0.001 0.000 0.287 124 I C 0.630 176.778 176.117 0.051 0.000 1.073 124 I CA -0.209 61.128 61.300 0.061 0.000 1.216 124 I CB 1.160 39.183 38.000 0.039 0.000 1.415 124 I HN 0.681 nan 8.210 nan 0.000 0.480 125 A N 6.119 128.960 122.820 0.035 0.000 2.269 125 A HA 0.502 4.822 4.320 -0.001 0.000 0.302 125 A C -0.135 177.473 177.584 0.040 0.000 1.266 125 A CA -0.347 51.711 52.037 0.034 0.000 0.894 125 A CB 0.079 19.092 19.000 0.022 0.000 1.147 125 A HN 0.756 nan 8.150 nan 0.000 0.537 126 C N 3.069 122.392 119.300 0.038 0.000 2.370 126 C HA 0.767 5.227 4.460 -0.001 0.000 0.354 126 C C 0.397 175.403 174.990 0.027 0.000 1.218 126 C CA -0.433 58.598 59.018 0.021 0.000 2.154 126 C CB -0.492 27.240 27.740 -0.013 0.000 2.391 126 C HN 0.775 nan 8.230 nan 0.000 0.540 127 I N 0.152 120.751 120.570 0.048 0.000 2.969 127 I HA 1.019 5.188 4.170 -0.001 0.000 0.307 127 I C -0.194 175.986 176.117 0.106 0.000 1.149 127 I CA -0.508 60.842 61.300 0.083 0.000 1.008 127 I CB 2.288 40.355 38.000 0.111 0.000 1.232 127 I HN 0.851 nan 8.210 nan 0.000 0.435 128 G N 2.206 111.080 108.800 0.124 0.000 2.384 128 G HA2 0.369 4.328 3.960 -0.001 0.000 0.300 128 G HA3 0.369 4.328 3.960 -0.001 0.000 0.300 128 G C -1.945 173.027 174.900 0.119 0.000 1.582 128 G CA -0.684 44.489 45.100 0.121 0.000 0.875 128 G HN 0.965 nan 8.290 nan 0.000 0.628 129 E N 0.976 121.266 120.200 0.150 0.000 2.250 129 E HA 0.557 4.906 4.350 -0.001 0.000 0.269 129 E C -0.390 176.297 176.600 0.145 0.000 1.018 129 E CA -0.457 56.035 56.400 0.154 0.000 0.873 129 E CB 1.899 31.712 29.700 0.188 0.000 1.134 129 E HN 0.434 nan 8.360 nan 0.000 0.403 130 K N 0.688 121.161 120.400 0.122 0.000 2.098 130 K HA 0.141 4.461 4.320 -0.001 0.000 0.244 130 K C 0.998 177.738 176.600 0.232 0.000 1.014 130 K CA -0.680 55.682 56.287 0.124 0.000 0.917 130 K CB 0.639 33.146 32.500 0.012 0.000 1.072 130 K HN 0.283 nan 8.250 nan 0.000 0.477 131 L N 2.158 123.490 121.223 0.181 0.000 2.046 131 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 131 L C 1.695 178.498 176.870 -0.111 0.000 1.077 131 L CA 1.958 56.726 54.840 -0.119 0.000 0.747 131 L CB -0.640 41.316 42.059 -0.171 0.000 0.896 131 L HN 0.853 nan 8.230 nan 0.000 0.432 132 D N -1.357 119.018 120.400 -0.041 0.000 2.178 132 D HA -0.248 4.391 4.640 -0.001 0.000 0.202 132 D C 1.688 177.977 176.300 -0.018 0.000 0.974 132 D CA 1.315 55.293 54.000 -0.037 0.000 0.841 132 D CB -0.312 40.479 40.800 -0.016 0.000 0.953 132 D HN 0.533 nan 8.370 nan 0.000 0.478 133 E N 0.400 120.609 120.200 0.015 0.000 2.106 133 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 133 E C 2.333 178.946 176.600 0.022 0.000 0.984 133 E CA 0.689 57.106 56.400 0.030 0.000 0.806 133 E CB -0.014 29.724 29.700 0.062 0.000 0.750 133 E HN 0.209 nan 8.360 nan 0.000 0.458 134 R N 1.201 121.716 120.500 0.024 0.000 2.090 134 R HA -0.154 4.186 4.340 -0.001 0.000 0.228 134 R C 2.195 178.460 176.300 -0.059 0.000 1.110 134 R CA 1.580 57.686 56.100 0.009 0.000 0.973 134 R CB 0.019 30.337 30.300 0.030 0.000 0.869 134 R HN 0.164 nan 8.270 nan 0.000 0.440 135 E N -0.207 119.932 120.200 -0.101 0.000 2.204 135 E HA -0.109 4.240 4.350 -0.001 0.000 0.194 135 E C 1.464 178.029 176.600 -0.060 0.000 0.989 135 E CA 1.212 57.551 56.400 -0.102 0.000 0.824 135 E CB -0.065 29.563 29.700 -0.120 0.000 0.756 135 E HN 0.382 nan 8.360 nan 0.000 0.477 136 A N 0.323 123.119 122.820 -0.041 0.000 2.169 136 A HA 0.338 4.657 4.320 -0.001 0.000 0.212 136 A C 2.029 179.601 177.584 -0.020 0.000 1.153 136 A CA 0.814 52.836 52.037 -0.025 0.000 0.756 136 A CB -0.504 18.487 19.000 -0.015 0.000 0.813 136 A HN 0.640 nan 8.150 nan 0.000 0.471 137 G N -0.292 108.496 108.800 -0.021 0.000 2.195 137 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.246 137 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.246 137 G C 0.611 175.498 174.900 -0.022 0.000 0.984 137 G CA 0.294 45.383 45.100 -0.019 0.000 0.633 137 G HN 1.287 nan 8.290 nan 0.000 0.525 138 I N -0.780 119.780 120.570 -0.018 0.000 3.837 138 I HA 0.460 4.629 4.170 -0.001 0.000 0.332 138 I C 1.466 177.557 176.117 -0.044 0.000 1.484 138 I CA 0.388 61.671 61.300 -0.028 0.000 1.223 138 I CB -0.168 37.826 38.000 -0.011 0.000 1.257 138 I HN -0.087 nan 8.210 nan 0.000 0.421 139 T N 0.882 115.408 114.554 -0.047 0.000 2.737 139 T HA -0.124 4.225 4.350 -0.001 0.000 0.265 139 T C 1.604 176.191 174.700 -0.189 0.000 1.038 139 T CA 2.030 64.102 62.100 -0.047 0.000 1.144 139 T CB -0.115 68.754 68.868 0.002 0.000 0.866 139 T HN 0.588 nan 8.240 nan 0.000 0.434 140 E N 0.899 120.911 120.200 -0.314 0.000 2.051 140 E HA -0.110 4.239 4.350 -0.001 0.000 0.192 140 E C 2.315 178.457 176.600 -0.764 0.000 0.991 140 E CA 0.763 56.724 56.400 -0.731 0.000 0.799 140 E CB -0.111 29.190 29.700 -0.664 0.000 0.748 140 E HN 0.315 nan 8.360 nan 0.000 0.449 141 K N 1.128 121.336 120.400 -0.319 0.000 2.103 141 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 141 K C 2.011 178.569 176.600 -0.070 0.000 1.048 141 K CA 1.144 57.364 56.287 -0.112 0.000 0.930 141 K CB 0.064 32.550 32.500 -0.024 0.000 0.716 141 K HN 0.020 nan 8.250 nan 0.000 0.444 142 V N 0.995 120.856 119.914 -0.089 0.000 2.346 142 V HA -0.180 3.940 4.120 -0.001 0.000 0.244 142 V C 2.359 178.437 176.094 -0.026 0.000 1.037 142 V CA 1.519 63.806 62.300 -0.023 0.000 1.029 142 V CB 0.015 31.848 31.823 0.016 0.000 0.663 142 V HN 0.338 nan 8.190 nan 0.000 0.454 143 V N -2.628 117.236 119.914 -0.083 0.000 2.515 143 V HA -0.168 3.952 4.120 -0.001 0.000 0.250 143 V C 2.210 178.288 176.094 -0.027 0.000 1.058 143 V CA 1.665 63.937 62.300 -0.048 0.000 1.064 143 V CB -1.100 30.675 31.823 -0.080 0.000 0.675 143 V HN 0.441 nan 8.190 nan 0.000 0.461 144 F N 0.847 120.647 119.950 -0.251 0.000 2.146 144 F HA -0.072 4.454 4.527 -0.001 0.000 0.298 144 F C 2.749 178.326 175.800 -0.372 0.000 1.096 144 F CA 1.622 59.331 58.000 -0.485 0.000 1.275 144 F CB -0.125 38.726 39.000 -0.248 0.000 1.008 144 F HN 0.208 nan 8.300 nan 0.000 0.480 145 E N 0.408 120.632 120.200 0.041 0.000 2.118 145 E HA -0.270 4.079 4.350 -0.001 0.000 0.195 145 E C 2.077 178.663 176.600 -0.022 0.000 0.992 145 E CA 1.365 57.778 56.400 0.022 0.000 0.804 145 E CB -0.002 29.720 29.700 0.037 0.000 0.741 145 E HN 0.493 nan 8.360 nan 0.000 0.458 146 Q N -0.832 118.945 119.800 -0.038 0.000 2.049 146 Q HA -0.090 4.249 4.340 -0.001 0.000 0.198 146 Q C 2.213 178.174 176.000 -0.064 0.000 0.971 146 Q CA 1.732 57.517 55.803 -0.030 0.000 0.833 146 Q CB 0.120 28.857 28.738 -0.002 0.000 0.896 146 Q HN 0.226 nan 8.270 nan 0.000 0.434 147 T N 1.084 115.539 114.554 -0.165 0.000 2.788 147 T HA -0.176 4.173 4.350 -0.001 0.000 0.268 147 T C 1.676 176.261 174.700 -0.191 0.000 1.044 147 T CA 1.457 63.416 62.100 -0.234 0.000 1.139 147 T CB -0.113 68.424 68.868 -0.552 0.000 0.867 147 T HN 0.210 nan 8.240 nan 0.000 0.454 148 K N 1.105 121.363 120.400 -0.236 0.000 2.097 148 K HA 0.049 4.368 4.320 -0.001 0.000 0.205 148 K C 2.410 179.079 176.600 0.115 0.000 1.050 148 K CA 1.080 57.424 56.287 0.094 0.000 0.938 148 K CB -0.280 32.324 32.500 0.173 0.000 0.718 148 K HN 0.267 nan 8.250 nan 0.000 0.442 149 A N 0.864 123.710 122.820 0.044 0.000 1.969 149 A HA -0.084 4.235 4.320 -0.001 0.000 0.218 149 A C 2.009 179.612 177.584 0.031 0.000 1.169 149 A CA 1.225 53.283 52.037 0.035 0.000 0.635 149 A CB -0.441 18.566 19.000 0.012 0.000 0.810 149 A HN 0.336 nan 8.150 nan 0.000 0.445 150 I N -0.399 120.192 120.570 0.034 0.000 2.233 150 I HA -0.220 3.949 4.170 -0.001 0.000 0.243 150 I C 2.975 179.110 176.117 0.030 0.000 1.093 150 I CA 1.014 62.319 61.300 0.009 0.000 1.380 150 I CB -0.302 37.708 38.000 0.016 0.000 1.067 150 I HN 0.324 nan 8.210 nan 0.000 0.413 151 A N 0.463 123.420 122.820 0.229 0.000 1.883 151 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 151 A C 1.882 179.603 177.584 0.227 0.000 1.186 151 A CA 2.162 54.453 52.037 0.423 0.000 0.624 151 A CB -0.749 18.686 19.000 0.726 0.000 0.822 151 A HN 0.367 nan 8.150 nan 0.000 0.444 152 D N -0.067 120.432 120.400 0.166 0.000 2.315 152 D HA -0.111 4.528 4.640 -0.001 0.000 0.211 152 D C 1.315 177.633 176.300 0.029 0.000 0.977 152 D CA 1.007 55.062 54.000 0.091 0.000 0.894 152 D CB -0.165 40.677 40.800 0.070 0.000 0.910 152 D HN 0.530 nan 8.370 nan 0.000 0.490 153 N N -0.669 118.024 118.700 -0.012 0.000 2.397 153 N HA 0.014 4.754 4.740 -0.001 0.000 0.190 153 N C -0.014 175.422 175.510 -0.124 0.000 1.099 153 N CA 0.036 53.048 53.050 -0.064 0.000 0.876 153 N CB 1.465 39.907 38.487 -0.075 0.000 1.143 153 N HN -0.035 nan 8.380 nan 0.000 0.468 154 V N 3.721 123.508 119.914 -0.212 0.000 2.446 154 V HA 0.037 4.156 4.120 -0.001 0.000 0.276 154 V C 1.407 177.362 176.094 -0.232 0.000 1.030 154 V CA 0.171 62.241 62.300 -0.384 0.000 1.033 154 V CB 1.145 32.388 31.823 -0.968 0.000 0.993 154 V HN 0.057 nan 8.190 nan 0.000 0.477 155 K N 2.907 123.208 120.400 -0.166 0.000 2.076 155 K HA 0.036 4.355 4.320 -0.001 0.000 0.204 155 K C 0.458 177.032 176.600 -0.043 0.000 1.051 155 K CA 0.833 57.078 56.287 -0.069 0.000 0.949 155 K CB 0.148 32.617 32.500 -0.052 0.000 0.726 155 K HN 0.798 nan 8.250 nan 0.000 0.443 156 D N -1.630 118.698 120.400 -0.120 0.000 2.863 156 D HA 0.171 4.811 4.640 -0.001 0.000 0.245 156 D C -0.519 175.726 176.300 -0.093 0.000 1.211 156 D CA -0.530 53.453 54.000 -0.027 0.000 0.888 156 D CB 0.687 41.479 40.800 -0.013 0.000 1.483 156 D HN -0.098 nan 8.370 nan 0.000 0.533 157 W N 2.273 123.570 121.300 -0.005 0.000 3.290 157 W HA 0.093 4.753 4.660 -0.001 0.000 0.287 157 W C 2.215 178.728 176.519 -0.011 0.000 1.288 157 W CA 0.202 57.545 57.345 -0.002 0.000 1.725 157 W CB 0.133 29.599 29.460 0.010 0.000 1.103 157 W HN 0.505 nan 8.180 nan 0.000 0.670 158 S N 0.117 115.911 115.700 0.157 0.000 2.442 158 S HA -0.116 4.354 4.470 -0.001 0.000 0.236 158 S C 1.324 175.959 174.600 0.059 0.000 1.007 158 S CA 0.899 59.158 58.200 0.099 0.000 0.965 158 S CB -0.208 63.026 63.200 0.057 0.000 0.773 158 S HN 0.220 nan 8.310 nan 0.000 0.504 159 K N 1.196 121.600 120.400 0.006 0.000 2.576 159 K HA 0.408 4.728 4.320 -0.001 0.000 0.209 159 K C -0.938 175.649 176.600 -0.022 0.000 1.049 159 K CA -0.051 56.197 56.287 -0.066 0.000 1.140 159 K CB 0.965 33.355 32.500 -0.182 0.000 0.871 159 K HN 0.225 nan 8.250 nan 0.000 0.479 160 V N 1.320 121.273 119.914 0.064 0.000 2.604 160 V HA 0.353 4.473 4.120 -0.001 0.000 0.305 160 V C -0.367 175.785 176.094 0.096 0.000 1.043 160 V CA -0.917 61.432 62.300 0.081 0.000 0.888 160 V CB 2.375 34.224 31.823 0.043 0.000 0.995 160 V HN -0.152 nan 8.190 nan 0.000 0.429 161 V N 5.739 125.665 119.914 0.020 0.000 2.444 161 V HA 0.459 4.579 4.120 -0.001 0.000 0.294 161 V C -0.234 175.821 176.094 -0.065 0.000 1.022 161 V CA -0.556 61.659 62.300 -0.142 0.000 0.850 161 V CB 1.757 33.250 31.823 -0.550 0.000 0.992 161 V HN 0.629 nan 8.190 nan 0.000 0.426 162 L N 4.187 125.401 121.223 -0.014 0.000 2.331 162 L HA 0.693 5.032 4.340 -0.001 0.000 0.278 162 L C 0.519 177.383 176.870 -0.010 0.000 1.106 162 L CA -0.136 54.722 54.840 0.031 0.000 0.824 162 L CB 1.337 43.447 42.059 0.085 0.000 1.142 162 L HN 0.775 nan 8.230 nan 0.000 0.443 163 A N 3.957 126.791 122.820 0.024 0.000 2.285 163 A HA 0.365 4.685 4.320 -0.001 0.000 0.310 163 A C -1.189 176.458 177.584 0.104 0.000 1.266 163 A CA -0.410 51.645 52.037 0.031 0.000 0.832 163 A CB 0.453 19.453 19.000 -0.000 0.000 1.163 163 A HN 0.558 nan 8.150 nan 0.000 0.499 164 Y N 1.915 122.252 120.300 0.062 0.000 2.365 164 Y HA 0.452 5.002 4.550 -0.001 0.000 0.340 164 Y C 0.038 175.905 175.900 -0.056 0.000 1.016 164 Y CA -0.223 57.931 58.100 0.089 0.000 1.196 164 Y CB 0.702 39.331 38.460 0.283 0.000 1.167 164 Y HN 0.674 nan 8.280 nan 0.000 0.509 165 E N 8.834 128.624 120.200 -0.684 0.000 2.621 165 E HA 0.253 4.603 4.350 -0.001 0.000 0.263 165 E C -2.756 173.391 176.600 -0.755 0.000 1.033 165 E CA -2.324 53.635 56.400 -0.736 0.000 0.778 165 E CB 1.245 30.666 29.700 -0.465 0.000 1.426 165 E HN 0.474 nan 8.360 nan 0.000 0.394 166 P HA -0.069 nan 4.420 nan 0.000 0.260 166 P C 1.063 177.913 177.300 -0.751 0.000 1.185 166 P CA 0.115 62.700 63.100 -0.858 0.000 0.763 166 P CB 0.865 31.813 31.700 -1.253 0.000 0.776 167 V N 4.626 124.267 119.914 -0.454 0.000 2.324 167 V HA -0.215 3.904 4.120 -0.001 0.000 0.250 167 V C 1.932 177.902 176.094 -0.207 0.000 1.060 167 V CA 1.925 64.044 62.300 -0.302 0.000 1.042 167 V CB -1.221 30.426 31.823 -0.293 0.000 0.650 167 V HN 0.739 nan 8.190 nan 0.000 0.450 168 W N 0.349 121.593 121.300 -0.094 0.000 2.678 168 W HA 0.192 4.851 4.660 -0.001 0.000 0.256 168 W C 2.066 178.588 176.519 0.005 0.000 1.280 168 W CA 0.742 58.065 57.345 -0.037 0.000 1.345 168 W CB -0.832 28.619 29.460 -0.015 0.000 1.118 168 W HN 0.279 nan 8.180 nan 0.000 0.629 169 A N 1.596 124.085 122.820 -0.551 0.000 2.067 169 A HA 0.087 4.407 4.320 -0.001 0.000 0.217 169 A C 1.166 178.644 177.584 -0.178 0.000 1.156 169 A CA 0.241 52.055 52.037 -0.372 0.000 0.683 169 A CB -0.733 17.878 19.000 -0.649 0.000 0.808 169 A HN 0.219 nan 8.150 nan 0.000 0.455 170 I N 0.703 121.155 120.570 -0.196 0.000 2.581 170 I HA 0.254 4.424 4.170 -0.001 0.000 0.285 170 I C 1.433 177.526 176.117 -0.041 0.000 1.129 170 I CA 1.087 62.319 61.300 -0.114 0.000 1.397 170 I CB 0.008 37.942 38.000 -0.109 0.000 1.399 170 I HN 0.440 nan 8.210 nan 0.000 0.537 171 G N 4.123 112.902 108.800 -0.035 0.000 2.147 171 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.244 171 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.244 171 G C 0.544 175.421 174.900 -0.038 0.000 1.005 171 G CA 0.501 45.586 45.100 -0.025 0.000 0.713 171 G HN 0.752 nan 8.290 nan 0.000 0.515 172 T N -4.120 110.401 114.554 -0.054 0.000 3.016 172 T HA 0.480 4.829 4.350 -0.001 0.000 0.271 172 T C 2.360 176.874 174.700 -0.309 0.000 0.968 172 T CA 1.576 63.608 62.100 -0.114 0.000 0.891 172 T CB 0.687 69.572 68.868 0.028 0.000 1.149 172 T HN 2.055 nan 8.240 nan 0.000 0.524 173 G N 1.308 109.993 108.800 -0.192 0.000 2.212 173 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.266 173 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.266 173 G C -0.024 174.812 174.900 -0.106 0.000 0.978 173 G CA 0.306 45.283 45.100 -0.204 0.000 0.632 173 G HN 0.697 nan 8.290 nan 0.000 0.537 174 Y N 2.343 122.707 120.300 0.107 0.000 2.595 174 Y HA 0.508 5.058 4.550 -0.001 0.000 0.336 174 Y C 1.076 177.082 175.900 0.177 0.000 0.996 174 Y CA -0.389 57.809 58.100 0.164 0.000 1.260 174 Y CB 0.902 39.497 38.460 0.224 0.000 1.108 174 Y HN 0.332 nan 8.280 nan 0.000 0.509 175 S N 3.252 119.123 115.700 0.285 0.000 2.693 175 S HA 0.574 5.043 4.470 -0.001 0.000 0.276 175 S C -0.328 174.412 174.600 0.233 0.000 1.192 175 S CA -0.945 57.388 58.200 0.222 0.000 0.994 175 S CB 0.928 64.252 63.200 0.207 0.000 1.012 175 S HN 0.576 nan 8.310 nan 0.000 0.550 176 L N 2.231 123.557 121.223 0.170 0.000 2.461 176 L HA 0.237 4.576 4.340 -0.001 0.000 0.272 176 L C 1.233 178.122 176.870 0.031 0.000 1.197 176 L CA -0.565 54.351 54.840 0.127 0.000 0.836 176 L CB 0.438 42.519 42.059 0.037 0.000 1.105 176 L HN 0.974 nan 8.230 nan 0.000 0.477 177 T N -0.504 114.087 114.554 0.061 0.000 2.856 177 T HA 0.096 4.445 4.350 -0.001 0.000 0.306 177 T C -1.805 172.883 174.700 -0.020 0.000 1.062 177 T CA -1.389 60.728 62.100 0.029 0.000 1.083 177 T CB 0.810 69.703 68.868 0.043 0.000 0.984 177 T HN 0.387 nan 8.240 nan 0.000 0.542 178 P HA -0.127 nan 4.420 nan 0.000 0.216 178 P C 1.628 178.922 177.300 -0.010 0.000 1.153 178 P CA 1.159 64.251 63.100 -0.014 0.000 0.858 178 P CB -0.002 31.714 31.700 0.027 0.000 0.789 179 Q N -0.676 119.129 119.800 0.008 0.000 2.124 179 Q HA -0.159 4.180 4.340 -0.001 0.000 0.202 179 Q C 2.302 178.306 176.000 0.005 0.000 0.977 179 Q CA 1.471 57.282 55.803 0.013 0.000 0.850 179 Q CB -0.782 27.968 28.738 0.019 0.000 0.901 179 Q HN 0.419 nan 8.270 nan 0.000 0.429 180 Q N -0.771 119.035 119.800 0.009 0.000 2.167 180 Q HA -0.032 4.308 4.340 -0.001 0.000 0.202 180 Q C 1.938 177.934 176.000 -0.006 0.000 0.970 180 Q CA 1.169 56.990 55.803 0.029 0.000 0.855 180 Q CB -0.086 28.704 28.738 0.087 0.000 0.911 180 Q HN 0.435 nan 8.270 nan 0.000 0.438 181 A N 0.513 123.288 122.820 -0.075 0.000 1.898 181 A HA -0.202 4.117 4.320 -0.001 0.000 0.214 181 A C 2.004 179.429 177.584 -0.264 0.000 1.183 181 A CA 1.314 53.237 52.037 -0.190 0.000 0.622 181 A CB -0.397 18.395 19.000 -0.347 0.000 0.824 181 A HN 0.228 nan 8.150 nan 0.000 0.444 182 Q N 0.636 120.385 119.800 -0.085 0.000 2.061 182 Q HA -0.239 4.100 4.340 -0.001 0.000 0.204 182 Q C 1.848 177.837 176.000 -0.019 0.000 0.984 182 Q CA 2.547 58.353 55.803 0.006 0.000 0.846 182 Q CB -0.542 28.226 28.738 0.050 0.000 0.902 182 Q HN 0.734 nan 8.270 nan 0.000 0.421 183 E N -1.205 118.975 120.200 -0.033 0.000 2.086 183 E HA -0.200 4.149 4.350 -0.001 0.000 0.200 183 E C 1.710 178.271 176.600 -0.064 0.000 1.012 183 E CA 1.941 58.325 56.400 -0.025 0.000 0.812 183 E CB -0.037 29.653 29.700 -0.017 0.000 0.743 183 E HN 0.317 nan 8.360 nan 0.000 0.453 184 V N 0.015 119.822 119.914 -0.179 0.000 2.407 184 V HA -0.179 3.941 4.120 -0.001 0.000 0.245 184 V C 1.883 177.876 176.094 -0.168 0.000 1.041 184 V CA 2.094 64.217 62.300 -0.295 0.000 1.040 184 V CB -0.709 30.694 31.823 -0.700 0.000 0.671 184 V HN 0.386 nan 8.190 nan 0.000 0.455 185 H N -0.018 119.016 119.070 -0.059 0.000 2.353 185 H HA -0.178 4.377 4.556 -0.001 0.000 0.300 185 H C 2.407 177.754 175.328 0.032 0.000 1.090 185 H CA 1.552 57.599 56.048 -0.001 0.000 1.327 185 H CB 0.189 29.973 29.762 0.038 0.000 1.383 185 H HN 0.472 nan 8.280 nan 0.000 0.508 186 E N 1.489 121.783 120.200 0.156 0.000 2.049 186 E HA -0.224 4.125 4.350 -0.001 0.000 0.198 186 E C 1.897 178.574 176.600 0.127 0.000 1.007 186 E CA 1.470 57.945 56.400 0.125 0.000 0.809 186 E CB 0.123 29.883 29.700 0.100 0.000 0.749 186 E HN 0.389 nan 8.360 nan 0.000 0.450 187 K N 0.016 120.498 120.400 0.138 0.000 2.097 187 K HA -0.123 4.196 4.320 -0.001 0.000 0.206 187 K C 2.293 179.083 176.600 0.316 0.000 1.049 187 K CA 1.047 57.476 56.287 0.236 0.000 0.933 187 K CB -0.109 32.538 32.500 0.245 0.000 0.717 187 K HN 0.198 nan 8.250 nan 0.000 0.442 188 L N 0.461 121.842 121.223 0.262 0.000 2.056 188 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 188 L C 2.690 179.664 176.870 0.174 0.000 1.078 188 L CA 1.095 56.082 54.840 0.245 0.000 0.749 188 L CB -0.213 41.943 42.059 0.161 0.000 0.901 188 L HN 0.149 nan 8.230 nan 0.000 0.433 189 R N -0.178 120.395 120.500 0.121 0.000 2.096 189 R HA -0.140 4.199 4.340 -0.001 0.000 0.235 189 R C 2.109 178.431 176.300 0.037 0.000 1.127 189 R CA 1.393 57.528 56.100 0.058 0.000 0.968 189 R CB -0.392 29.933 30.300 0.043 0.000 0.861 189 R HN 0.402 nan 8.270 nan 0.000 0.440 190 G N -0.856 107.981 108.800 0.062 0.000 2.484 190 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.218 190 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.218 190 G C 1.031 175.898 174.900 -0.056 0.000 1.130 190 G CA 0.172 45.275 45.100 0.005 0.000 0.784 190 G HN 0.504 nan 8.290 nan 0.000 0.543 191 W N 0.910 122.079 121.300 -0.218 0.000 2.407 191 W HA 0.117 4.776 4.660 -0.001 0.000 0.305 191 W C 2.244 178.629 176.519 -0.223 0.000 1.196 191 W CA 0.822 57.975 57.345 -0.320 0.000 1.311 191 W CB -0.151 28.988 29.460 -0.535 0.000 1.135 191 W HN 0.087 nan 8.180 nan 0.000 0.514 192 L N 0.983 122.293 121.223 0.145 0.000 2.079 192 L HA -0.259 4.081 4.340 -0.001 0.000 0.210 192 L C 2.565 179.279 176.870 -0.260 0.000 1.081 192 L CA 1.920 56.716 54.840 -0.073 0.000 0.752 192 L CB -0.990 40.988 42.059 -0.134 0.000 0.896 192 L HN 0.008 nan 8.230 nan 0.000 0.433 193 K N 0.403 120.672 120.400 -0.219 0.000 2.009 193 K HA -0.213 4.106 4.320 -0.001 0.000 0.210 193 K C 2.111 178.528 176.600 -0.305 0.000 1.049 193 K CA 2.064 58.218 56.287 -0.222 0.000 0.929 193 K CB -0.074 32.329 32.500 -0.162 0.000 0.714 193 K HN 0.362 nan 8.250 nan 0.000 0.440 194 S N -1.062 114.365 115.700 -0.455 0.000 2.548 194 S HA 0.044 4.514 4.470 -0.001 0.000 0.215 194 S C 1.175 175.310 174.600 -0.776 0.000 0.976 194 S CA -0.161 57.693 58.200 -0.577 0.000 0.908 194 S CB 0.013 62.825 63.200 -0.646 0.000 0.781 194 S HN 0.374 nan 8.310 nan 0.000 0.519 195 H N -0.247 118.459 119.070 -0.607 0.000 3.046 195 H HA 0.478 5.033 4.556 -0.001 0.000 0.262 195 H C 1.229 176.294 175.328 -0.439 0.000 1.044 195 H CA 0.392 56.025 56.048 -0.691 0.000 1.209 195 H CB 0.787 29.690 29.762 -1.431 0.000 1.507 195 H HN 0.320 nan 8.280 nan 0.000 0.507 196 V N -0.195 119.550 119.914 -0.282 0.000 3.938 196 V HA 0.232 4.351 4.120 -0.001 0.000 0.193 196 V C 0.462 176.451 176.094 -0.175 0.000 1.148 196 V CA 0.630 62.819 62.300 -0.185 0.000 1.354 196 V CB 0.673 32.322 31.823 -0.290 0.000 1.627 196 V HN 0.385 nan 8.190 nan 0.000 0.512 197 S N -1.613 113.957 115.700 -0.216 0.000 2.611 197 S HA 0.323 4.792 4.470 -0.001 0.000 0.268 197 S C -0.056 174.445 174.600 -0.165 0.000 1.156 197 S CA -0.156 57.947 58.200 -0.162 0.000 0.817 197 S CB 1.548 64.684 63.200 -0.108 0.000 1.122 197 S HN 0.266 nan 8.310 nan 0.000 0.466 198 D N 0.595 120.921 120.400 -0.123 0.000 2.178 198 D HA -0.002 4.638 4.640 -0.001 0.000 0.202 198 D C 1.961 178.208 176.300 -0.089 0.000 0.974 198 D CA 1.566 55.504 54.000 -0.102 0.000 0.841 198 D CB -0.223 40.531 40.800 -0.076 0.000 0.953 198 D HN 0.667 nan 8.370 nan 0.000 0.478 199 A N 0.126 122.896 122.820 -0.083 0.000 1.897 199 A HA -0.071 4.248 4.320 -0.001 0.000 0.215 199 A C 2.496 180.032 177.584 -0.079 0.000 1.181 199 A CA 0.839 52.840 52.037 -0.061 0.000 0.620 199 A CB -0.518 18.458 19.000 -0.039 0.000 0.821 199 A HN 0.159 nan 8.150 nan 0.000 0.443 200 V N -0.074 119.758 119.914 -0.136 0.000 2.515 200 V HA -0.193 3.926 4.120 -0.001 0.000 0.250 200 V C 2.973 178.939 176.094 -0.212 0.000 1.058 200 V CA 1.700 63.872 62.300 -0.214 0.000 1.064 200 V CB -1.066 30.476 31.823 -0.467 0.000 0.675 200 V HN 0.594 nan 8.190 nan 0.000 0.461 201 A N -0.873 121.837 122.820 -0.183 0.000 1.898 201 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 201 A C 2.180 179.715 177.584 -0.082 0.000 1.181 201 A CA 1.288 53.245 52.037 -0.132 0.000 0.620 201 A CB -0.372 18.560 19.000 -0.113 0.000 0.819 201 A HN 0.498 nan 8.150 nan 0.000 0.442 202 Q N -0.153 119.608 119.800 -0.066 0.000 2.297 202 Q HA -0.082 4.258 4.340 -0.001 0.000 0.204 202 Q C 2.023 178.001 176.000 -0.036 0.000 0.962 202 Q CA 1.626 57.405 55.803 -0.040 0.000 0.879 202 Q CB -0.059 28.662 28.738 -0.027 0.000 0.947 202 Q HN 0.790 nan 8.270 nan 0.000 0.462 203 S N -1.613 114.064 115.700 -0.037 0.000 2.578 203 S HA 0.115 4.584 4.470 -0.001 0.000 0.228 203 S C 0.626 175.222 174.600 -0.006 0.000 1.022 203 S CA -0.452 57.739 58.200 -0.014 0.000 0.967 203 S CB 0.533 63.734 63.200 0.002 0.000 0.914 203 S HN -0.040 nan 8.310 nan 0.000 0.515 204 T N 3.377 117.916 114.554 -0.025 0.000 2.771 204 T HA 0.476 4.825 4.350 -0.001 0.000 0.291 204 T C -0.328 174.344 174.700 -0.047 0.000 0.954 204 T CA -0.311 61.785 62.100 -0.007 0.000 1.045 204 T CB 0.845 69.709 68.868 -0.006 0.000 0.917 204 T HN 0.175 nan 8.240 nan 0.000 0.484 205 R N 2.602 123.059 120.500 -0.071 0.000 2.347 205 R HA 0.402 4.741 4.340 -0.001 0.000 0.304 205 R C -0.313 175.890 176.300 -0.162 0.000 1.072 205 R CA -0.063 55.954 56.100 -0.139 0.000 0.980 205 R CB 0.048 30.226 30.300 -0.205 0.000 0.986 205 R HN 0.575 nan 8.270 nan 0.000 0.448 206 I N 5.891 126.340 120.570 -0.201 0.000 2.359 206 I HA 0.319 4.488 4.170 -0.001 0.000 0.284 206 I C 0.125 175.992 176.117 -0.417 0.000 1.018 206 I CA -0.613 60.535 61.300 -0.253 0.000 1.173 206 I CB 0.697 38.557 38.000 -0.233 0.000 1.326 206 I HN 0.512 nan 8.210 nan 0.000 0.462 207 I N 2.959 123.365 120.570 -0.275 0.000 2.577 207 I HA 0.505 4.674 4.170 -0.001 0.000 0.305 207 I C -1.092 175.030 176.117 0.009 0.000 0.986 207 I CA -0.805 60.366 61.300 -0.215 0.000 1.189 207 I CB 1.596 39.515 38.000 -0.134 0.000 1.355 207 I HN 0.466 nan 8.210 nan 0.000 0.476 208 Y N 3.325 123.651 120.300 0.043 0.000 2.342 208 Y HA 0.748 5.298 4.550 -0.001 0.000 0.334 208 Y C 0.032 176.075 175.900 0.239 0.000 1.067 208 Y CA -0.276 57.994 58.100 0.283 0.000 1.128 208 Y CB 1.627 40.347 38.460 0.434 0.000 1.200 208 Y HN 0.846 nan 8.280 nan 0.000 0.464 209 G N 1.596 109.900 108.800 -0.826 0.000 2.533 209 G HA2 0.557 4.516 3.960 -0.001 0.000 0.304 209 G HA3 0.557 4.516 3.960 -0.001 0.000 0.304 209 G C -0.669 173.547 174.900 -1.139 0.000 1.263 209 G CA -0.791 43.882 45.100 -0.711 0.000 0.964 209 G HN 1.413 nan 8.290 nan 0.000 0.479 210 G N -0.606 107.856 108.800 -0.564 0.000 2.421 210 G HA2 0.392 4.351 3.960 -0.001 0.000 0.360 210 G HA3 0.392 4.351 3.960 -0.001 0.000 0.360 210 G C 0.218 175.061 174.900 -0.095 0.000 1.219 210 G CA 0.204 45.078 45.100 -0.377 0.000 1.257 210 G HN 1.817 nan 8.290 nan 0.000 0.609 211 S N -1.917 113.748 115.700 -0.058 0.000 3.783 211 S HA -0.198 4.271 4.470 -0.001 0.000 0.360 211 S C 0.766 175.392 174.600 0.044 0.000 1.006 211 S CA 0.652 58.853 58.200 0.002 0.000 1.115 211 S CB -1.223 61.988 63.200 0.018 0.000 0.893 211 S HN 1.725 nan 8.310 nan 0.000 0.475 212 V N 2.308 122.233 119.914 0.019 0.000 2.488 212 V HA 0.615 4.734 4.120 -0.001 0.000 0.277 212 V C 0.937 176.994 176.094 -0.061 0.000 1.046 212 V CA 0.536 62.811 62.300 -0.040 0.000 0.986 212 V CB 1.372 33.115 31.823 -0.134 0.000 0.989 212 V HN 0.729 nan 8.190 nan 0.000 0.475 213 T N 1.080 115.589 114.554 -0.074 0.000 2.865 213 T HA 0.539 4.888 4.350 -0.001 0.000 0.294 213 T C 1.187 175.855 174.700 -0.053 0.000 1.119 213 T CA -0.013 62.063 62.100 -0.040 0.000 1.007 213 T CB 1.677 70.538 68.868 -0.012 0.000 1.225 213 T HN 0.634 nan 8.240 nan 0.000 0.515 214 G N 0.021 108.812 108.800 -0.014 0.000 2.450 214 G HA2 0.014 3.973 3.960 -0.001 0.000 0.220 214 G HA3 0.014 3.973 3.960 -0.001 0.000 0.220 214 G C 1.428 176.328 174.900 -0.001 0.000 1.130 214 G CA 0.892 45.990 45.100 -0.003 0.000 0.760 214 G HN 1.128 nan 8.290 nan 0.000 0.557 215 G N 1.548 110.349 108.800 0.001 0.000 2.421 215 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 215 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 215 G C 1.512 176.419 174.900 0.011 0.000 1.171 215 G CA 1.341 46.447 45.100 0.010 0.000 0.775 215 G HN 0.658 nan 8.290 nan 0.000 0.543 216 N N 0.111 118.811 118.700 -0.001 0.000 2.236 216 N HA -0.006 4.733 4.740 -0.001 0.000 0.196 216 N C 1.765 177.276 175.510 0.001 0.000 1.114 216 N CA 0.814 53.870 53.050 0.010 0.000 0.859 216 N CB -0.804 37.697 38.487 0.024 0.000 0.982 216 N HN 0.424 nan 8.380 nan 0.000 0.493 217 C N -0.728 118.547 119.300 -0.042 0.000 2.485 217 C HA 0.306 4.765 4.460 -0.001 0.000 0.278 217 C C 2.155 177.244 174.990 0.164 0.000 1.356 217 C CA -0.043 58.932 59.018 -0.070 0.000 1.747 217 C CB -0.624 26.939 27.740 -0.295 0.000 2.001 217 C HN 0.224 nan 8.230 nan 0.000 0.501 218 K N 1.224 121.690 120.400 0.111 0.000 2.063 218 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 218 K C 2.166 178.842 176.600 0.127 0.000 1.048 218 K CA 2.138 58.495 56.287 0.117 0.000 0.928 218 K CB -0.234 32.308 32.500 0.070 0.000 0.713 218 K HN 0.640 nan 8.250 nan 0.000 0.442 219 E N 0.653 120.918 120.200 0.109 0.000 2.110 219 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 219 E C 2.023 178.705 176.600 0.136 0.000 0.988 219 E CA 0.890 57.349 56.400 0.099 0.000 0.804 219 E CB -0.018 29.725 29.700 0.072 0.000 0.745 219 E HN 0.207 nan 8.360 nan 0.000 0.458 220 L N 0.247 121.595 121.223 0.208 0.000 2.093 220 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 220 L C 2.414 179.466 176.870 0.303 0.000 1.085 220 L CA 0.900 55.904 54.840 0.273 0.000 0.755 220 L CB -0.238 42.088 42.059 0.445 0.000 0.904 220 L HN 0.143 nan 8.230 nan 0.000 0.435 221 A N -0.523 122.525 122.820 0.380 0.000 2.067 221 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 221 A C 2.266 179.932 177.584 0.137 0.000 1.156 221 A CA 1.307 53.517 52.037 0.288 0.000 0.683 221 A CB -0.381 18.816 19.000 0.329 0.000 0.808 221 A HN 0.466 nan 8.150 nan 0.000 0.455 222 S N -0.333 115.433 115.700 0.111 0.000 2.631 222 S HA 0.114 4.584 4.470 -0.001 0.000 0.217 222 S C 0.413 175.068 174.600 0.091 0.000 0.958 222 S CA -0.375 57.867 58.200 0.071 0.000 0.920 222 S CB -0.105 63.126 63.200 0.053 0.000 0.776 222 S HN 0.461 nan 8.310 nan 0.000 0.517 223 Q N 1.329 121.195 119.800 0.111 0.000 2.327 223 Q HA 0.187 4.526 4.340 -0.001 0.000 0.254 223 Q C 0.784 176.864 176.000 0.134 0.000 0.952 223 Q CA 0.044 55.922 55.803 0.124 0.000 0.884 223 Q CB 0.588 29.401 28.738 0.125 0.000 1.224 223 Q HN 0.572 nan 8.270 nan 0.000 0.422 224 H N 2.194 121.301 119.070 0.062 0.000 2.421 224 H HA -0.110 4.446 4.556 -0.001 0.000 0.298 224 H C 0.130 175.492 175.328 0.057 0.000 1.087 224 H CA 1.969 58.047 56.048 0.051 0.000 1.330 224 H CB 0.655 30.440 29.762 0.039 0.000 1.388 224 H HN 0.508 nan 8.280 nan 0.000 0.526 225 D N -0.270 120.145 120.400 0.024 0.000 2.431 225 D HA 0.107 4.746 4.640 -0.001 0.000 0.213 225 D C -0.463 175.841 176.300 0.007 0.000 1.130 225 D CA 0.049 54.040 54.000 -0.015 0.000 0.834 225 D CB 0.814 41.676 40.800 0.104 0.000 0.985 225 D HN 0.083 nan 8.370 nan 0.000 0.504 226 V N 2.161 122.107 119.914 0.054 0.000 2.368 226 V HA 0.103 4.223 4.120 -0.001 0.000 0.266 226 V C 0.610 176.636 176.094 -0.112 0.000 1.045 226 V CA -0.194 62.092 62.300 -0.024 0.000 0.899 226 V CB 1.642 33.535 31.823 0.118 0.000 1.006 226 V HN -0.080 nan 8.190 nan 0.000 0.470 227 D N 3.805 124.058 120.400 -0.246 0.000 2.368 227 D HA 0.414 5.054 4.640 -0.001 0.000 0.218 227 D C 0.869 176.836 176.300 -0.555 0.000 1.112 227 D CA 0.965 54.832 54.000 -0.222 0.000 0.834 227 D CB 1.250 41.934 40.800 -0.193 0.000 0.953 227 D HN 0.795 nan 8.370 nan 0.000 0.505 228 G N -0.115 108.176 108.800 -0.849 0.000 2.340 228 G HA2 0.188 4.147 3.960 -0.001 0.000 0.282 228 G HA3 0.188 4.147 3.960 -0.001 0.000 0.282 228 G C -1.792 172.498 174.900 -1.016 0.000 1.312 228 G CA -1.074 43.193 45.100 -1.388 0.000 0.942 228 G HN -0.005 nan 8.290 nan 0.000 0.495 229 F N -0.758 119.099 119.950 -0.154 0.000 2.576 229 F HA 0.738 5.264 4.527 -0.001 0.000 0.313 229 F C -0.184 175.635 175.800 0.032 0.000 1.078 229 F CA -0.878 57.134 58.000 0.019 0.000 0.921 229 F CB 2.226 41.279 39.000 0.088 0.000 1.232 229 F HN 0.456 nan 8.300 nan 0.000 0.459 230 L N 3.635 124.984 121.223 0.210 0.000 2.265 230 L HA 0.727 5.066 4.340 -0.001 0.000 0.289 230 L C -1.070 175.864 176.870 0.107 0.000 1.033 230 L CA -0.469 54.448 54.840 0.127 0.000 0.814 230 L CB 0.947 43.041 42.059 0.058 0.000 1.203 230 L HN 0.385 nan 8.230 nan 0.000 0.423 231 V N 5.723 125.706 119.914 0.115 0.000 2.435 231 V HA 0.687 4.806 4.120 -0.001 0.000 0.290 231 V C 0.692 176.788 176.094 0.005 0.000 1.030 231 V CA 0.084 62.434 62.300 0.082 0.000 0.881 231 V CB 0.884 32.819 31.823 0.188 0.000 0.983 231 V HN 0.877 nan 8.190 nan 0.000 0.445 232 G N 2.947 111.747 108.800 0.000 0.000 2.606 232 G HA2 0.289 4.249 3.960 -0.001 0.000 0.213 232 G HA3 0.289 4.249 3.960 -0.001 0.000 0.213 232 G C 1.365 176.259 174.900 -0.010 0.000 2.020 232 G CA 0.622 45.720 45.100 -0.002 0.000 0.814 232 G HN 0.881 nan 8.290 nan 0.000 0.685 233 G N 0.929 109.724 108.800 -0.008 0.000 2.440 233 G HA2 0.064 4.023 3.960 -0.001 0.000 0.218 233 G HA3 0.064 4.023 3.960 -0.001 0.000 0.218 233 G C 1.951 176.838 174.900 -0.022 0.000 1.154 233 G CA 1.737 46.828 45.100 -0.014 0.000 0.767 233 G HN 0.790 nan 8.290 nan 0.000 0.552 234 A N 1.125 123.940 122.820 -0.008 0.000 2.121 234 A HA 0.062 4.381 4.320 -0.001 0.000 0.218 234 A C 2.614 180.199 177.584 0.003 0.000 1.154 234 A CA 2.077 54.125 52.037 0.018 0.000 0.679 234 A CB -0.523 18.507 19.000 0.051 0.000 0.795 234 A HN 0.732 nan 8.150 nan 0.000 0.458 235 S N -0.321 115.299 115.700 -0.133 0.000 2.474 235 S HA 0.010 4.480 4.470 -0.001 0.000 0.235 235 S C 1.427 175.874 174.600 -0.255 0.000 0.997 235 S CA 1.061 58.966 58.200 -0.492 0.000 0.949 235 S CB -0.503 62.399 63.200 -0.496 0.000 0.766 235 S HN 0.475 nan 8.310 nan 0.000 0.517 236 L N 0.110 121.247 121.223 -0.145 0.000 2.591 236 L HA 0.335 4.674 4.340 -0.001 0.000 0.228 236 L C 0.555 177.351 176.870 -0.123 0.000 1.133 236 L CA 0.226 54.942 54.840 -0.207 0.000 0.880 236 L CB -0.121 41.829 42.059 -0.183 0.000 1.033 236 L HN 0.185 nan 8.230 nan 0.000 0.450 237 K N -0.192 120.186 120.400 -0.036 0.000 2.400 237 K HA 0.347 4.666 4.320 -0.001 0.000 0.246 237 K C -1.860 174.789 176.600 0.082 0.000 0.995 237 K CA -1.767 54.525 56.287 0.008 0.000 0.840 237 K CB 1.815 34.321 32.500 0.010 0.000 1.293 237 K HN -0.394 nan 8.250 nan 0.000 0.445 238 P HA -0.186 nan 4.420 nan 0.000 0.234 238 P C 0.559 177.923 177.300 0.106 0.000 1.167 238 P CA 1.142 64.298 63.100 0.092 0.000 0.763 238 P CB 0.142 31.874 31.700 0.053 0.000 0.835 239 E N -1.124 119.138 120.200 0.104 0.000 2.418 239 E HA -0.162 4.187 4.350 -0.001 0.000 0.197 239 E C 1.645 178.338 176.600 0.156 0.000 1.026 239 E CA 0.031 56.489 56.400 0.097 0.000 0.862 239 E CB -0.919 28.820 29.700 0.066 0.000 0.799 239 E HN 0.035 nan 8.360 nan 0.000 0.518 240 F N 2.010 121.978 119.950 0.029 0.000 2.192 240 F HA -0.201 4.325 4.527 -0.001 0.000 0.301 240 F C 1.874 177.705 175.800 0.053 0.000 1.079 240 F CA 1.078 59.106 58.000 0.046 0.000 1.303 240 F CB -0.309 38.735 39.000 0.073 0.000 1.024 240 F HN -0.088 nan 8.300 nan 0.000 0.494 241 V N 0.272 120.195 119.914 0.015 0.000 2.343 241 V HA -0.288 3.831 4.120 -0.001 0.000 0.247 241 V C 2.134 178.196 176.094 -0.053 0.000 1.051 241 V CA 2.170 64.421 62.300 -0.081 0.000 1.036 241 V CB -0.715 31.105 31.823 -0.005 0.000 0.654 241 V HN 0.223 nan 8.190 nan 0.000 0.451 242 D N -0.007 120.395 120.400 0.003 0.000 2.178 242 D HA -0.110 4.529 4.640 -0.001 0.000 0.201 242 D C 2.008 178.326 176.300 0.031 0.000 0.980 242 D CA 1.270 55.283 54.000 0.022 0.000 0.842 242 D CB -0.097 40.721 40.800 0.030 0.000 0.948 242 D HN 0.429 nan 8.370 nan 0.000 0.472 243 I N 0.450 121.028 120.570 0.014 0.000 2.353 243 I HA -0.156 4.013 4.170 -0.001 0.000 0.248 243 I C 2.319 178.510 176.117 0.123 0.000 1.119 243 I CA 0.466 61.795 61.300 0.048 0.000 1.417 243 I CB -0.031 37.991 38.000 0.036 0.000 1.078 243 I HN -0.099 nan 8.210 nan 0.000 0.421 244 I N 1.092 121.629 120.570 -0.055 0.000 2.264 244 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 244 I C 1.044 177.205 176.117 0.075 0.000 1.111 244 I CA 1.256 62.535 61.300 -0.036 0.000 1.382 244 I CB -0.343 37.503 38.000 -0.257 0.000 1.060 244 I HN 0.299 nan 8.210 nan 0.000 0.418 245 N N 1.066 119.802 118.700 0.059 0.000 2.378 245 N HA 0.199 4.938 4.740 -0.001 0.000 0.243 245 N C 1.344 176.897 175.510 0.071 0.000 1.137 245 N CA 0.361 53.478 53.050 0.111 0.000 0.862 245 N CB 0.552 39.162 38.487 0.204 0.000 1.116 245 N HN 0.223 nan 8.380 nan 0.000 0.499 246 A N 0.773 123.618 122.820 0.042 0.000 2.070 246 A HA -0.102 4.217 4.320 -0.001 0.000 0.220 246 A C 1.467 178.979 177.584 -0.119 0.000 1.159 246 A CA 1.102 53.172 52.037 0.055 0.000 0.656 246 A CB -0.056 19.128 19.000 0.306 0.000 0.800 246 A HN 0.109 nan 8.150 nan 0.000 0.453 247 K N 1.002 121.150 120.400 -0.419 0.000 3.141 247 K HA 0.237 4.557 4.320 -0.001 0.000 0.248 247 K C -0.666 175.629 176.600 -0.508 0.000 1.282 247 K CA 0.030 56.015 56.287 -0.504 0.000 1.251 247 K CB -0.439 31.616 32.500 -0.742 0.000 1.533 247 K HN 0.930 nan 8.250 nan 0.000 0.409 248 H N 0.000 119.018 119.070 -0.087 0.000 2.539 248 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 248 H CA 0.000 56.016 56.048 -0.053 0.000 1.023 248 H CB 0.000 29.731 29.762 -0.051 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496