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 2yyv_1_B DATA FIRST_RESID 2 DATA SEQUENCE VDVVMAPCSP VECRTAVVID VLRATSTIVT ALSNGASGVI PVKTIEEALE DATA SEQUENCE KKKEGVLICG ERNAQKPKGF NLGNSPLEYR KEKISGKTIV LTTTNGTQVI DATA SEQUENCE EKIRSEEIIA ASFLNLSAVV EYLKSKEDIL LVCAGTNGRF SLEDFLLAGA DATA SEQUENCE IVKRLKRNDL GDGAHAAERY FESVENTREE IKKHSSHAKR LISLGFENDI DATA SEQUENCE EFCTTEDLFK TVPALVNGVF ILKE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.100 176.094 0.011 0.000 1.182 2 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 2 V CB 0.000 31.823 31.823 0.001 0.000 1.184 3 D N -0.991 119.417 120.400 0.012 0.000 2.596 3 D HA 0.663 5.303 4.640 -0.000 0.000 0.262 3 D C -1.499 174.816 176.300 0.025 0.000 1.210 3 D CA -0.213 53.803 54.000 0.028 0.000 0.873 3 D CB 2.740 43.560 40.800 0.034 0.000 1.408 3 D HN -0.037 nan 8.370 nan 0.000 0.441 4 V N 1.152 121.095 119.914 0.048 0.000 2.656 4 V HA 0.647 4.767 4.120 -0.000 0.000 0.307 4 V C -0.605 175.538 176.094 0.081 0.000 1.051 4 V CA -0.869 61.464 62.300 0.056 0.000 0.893 4 V CB 1.779 33.642 31.823 0.067 0.000 0.999 4 V HN 0.425 nan 8.190 nan 0.000 0.426 5 V N 6.245 126.189 119.914 0.050 0.000 2.656 5 V HA 0.701 4.820 4.120 -0.000 0.000 0.307 5 V C -0.649 175.443 176.094 -0.002 0.000 1.051 5 V CA -0.692 61.629 62.300 0.035 0.000 0.893 5 V CB 1.908 33.743 31.823 0.020 0.000 0.999 5 V HN 0.931 nan 8.190 nan 0.000 0.426 6 M N 7.346 126.923 119.600 -0.039 0.000 2.066 6 M HA 0.776 5.256 4.480 -0.000 0.000 0.340 6 M C 0.253 176.498 176.300 -0.092 0.000 1.053 6 M CA 0.679 55.897 55.300 -0.136 0.000 0.983 6 M CB 0.394 32.794 32.600 -0.334 0.000 1.520 6 M HN 1.819 nan 8.290 nan 0.000 0.428 7 A N 5.507 128.280 122.820 -0.078 0.000 2.136 7 A HA -0.073 4.247 4.320 -0.000 0.000 0.274 7 A C -2.335 175.233 177.584 -0.027 0.000 1.388 7 A CA 0.097 52.104 52.037 -0.050 0.000 0.741 7 A CB -2.167 16.800 19.000 -0.054 0.000 1.173 7 A HN 0.655 nan 8.150 nan 0.000 0.329 8 P HA 0.284 nan 4.420 nan 0.000 0.269 8 P C 0.831 178.128 177.300 -0.005 0.000 1.215 8 P CA -0.119 62.977 63.100 -0.006 0.000 0.780 8 P CB 0.967 32.665 31.700 -0.002 0.000 0.898 9 C N 0.176 119.476 119.300 -0.001 0.000 2.609 9 C HA 0.108 4.568 4.460 -0.000 0.000 0.305 9 C C 1.509 176.499 174.990 0.001 0.000 1.319 9 C CA 0.510 59.528 59.018 -0.000 0.000 1.793 9 C CB -0.602 27.139 27.740 0.002 0.000 2.260 9 C HN 0.716 nan 8.230 nan 0.000 0.535 10 S N 0.323 116.024 115.700 0.002 0.000 2.715 10 S HA 0.622 5.092 4.470 -0.000 0.000 0.307 10 S C -3.299 171.302 174.600 0.001 0.000 1.119 10 S CA -1.199 57.002 58.200 0.002 0.000 0.937 10 S CB 0.444 63.645 63.200 0.003 0.000 1.150 10 S HN -0.040 nan 8.310 nan 0.000 0.521 11 P HA 0.226 nan 4.420 nan 0.000 0.267 11 P C -0.622 176.679 177.300 0.002 0.000 1.209 11 P CA -0.318 62.782 63.100 0.000 0.000 0.763 11 P CB 0.316 32.016 31.700 -0.001 0.000 0.816 12 V N 0.915 120.831 119.914 0.003 0.000 2.435 12 V HA 0.506 4.626 4.120 -0.000 0.000 0.290 12 V C -0.051 176.045 176.094 0.004 0.000 1.030 12 V CA -0.660 61.643 62.300 0.005 0.000 0.881 12 V CB 1.716 33.543 31.823 0.007 0.000 0.983 12 V HN 0.352 nan 8.190 nan 0.000 0.445 13 E N 3.267 123.470 120.200 0.004 0.000 2.191 13 E HA 0.763 5.113 4.350 -0.000 0.000 0.274 13 E C -0.597 176.006 176.600 0.005 0.000 0.948 13 E CA -0.483 55.919 56.400 0.004 0.000 0.802 13 E CB 2.006 31.707 29.700 0.002 0.000 1.137 13 E HN 1.153 nan 8.360 nan 0.000 0.397 14 C N -0.118 119.185 119.300 0.005 0.000 3.249 14 C HA 0.445 4.905 4.460 -0.000 0.000 0.350 14 C C 0.824 175.818 174.990 0.006 0.000 1.431 14 C CA -0.764 58.257 59.018 0.006 0.000 1.209 14 C CB 1.104 28.850 27.740 0.009 0.000 1.546 14 C HN 0.878 nan 8.230 nan 0.000 0.450 15 R N -0.054 120.449 120.500 0.005 0.000 2.128 15 R HA 0.276 4.616 4.340 -0.000 0.000 0.211 15 R C 0.063 176.372 176.300 0.015 0.000 1.067 15 R CA 1.080 57.183 56.100 0.005 0.000 1.010 15 R CB 0.075 30.373 30.300 -0.004 0.000 0.922 15 R HN 0.836 nan 8.270 nan 0.000 0.457 16 T N 0.647 115.213 114.554 0.020 0.000 2.840 16 T HA 0.583 4.932 4.350 -0.000 0.000 0.287 16 T C -1.139 173.588 174.700 0.046 0.000 0.991 16 T CA -0.606 61.521 62.100 0.046 0.000 0.964 16 T CB 1.888 70.782 68.868 0.044 0.000 0.954 16 T HN 0.171 nan 8.240 nan 0.000 0.438 17 A N 2.845 125.698 122.820 0.055 0.000 2.337 17 A HA 0.844 5.163 4.320 -0.000 0.000 0.329 17 A C -0.639 176.980 177.584 0.057 0.000 1.146 17 A CA -0.681 51.383 52.037 0.044 0.000 0.800 17 A CB 1.090 20.110 19.000 0.034 0.000 1.220 17 A HN 0.667 nan 8.150 nan 0.000 0.472 18 V N 3.016 122.952 119.914 0.036 0.000 2.407 18 V HA 0.324 4.444 4.120 -0.000 0.000 0.291 18 V C -0.209 175.889 176.094 0.007 0.000 1.018 18 V CA -0.581 61.732 62.300 0.023 0.000 0.842 18 V CB 1.358 33.181 31.823 -0.000 0.000 0.996 18 V HN 0.647 nan 8.190 nan 0.000 0.426 19 V N 6.701 126.628 119.914 0.022 0.000 2.461 19 V HA 0.451 4.570 4.120 -0.000 0.000 0.275 19 V C -0.015 176.047 176.094 -0.052 0.000 1.047 19 V CA -0.106 62.202 62.300 0.012 0.000 0.955 19 V CB 1.295 33.173 31.823 0.092 0.000 0.988 19 V HN 0.673 nan 8.190 nan 0.000 0.471 20 I N 4.335 124.871 120.570 -0.056 0.000 2.439 20 I HA 0.439 4.609 4.170 -0.000 0.000 0.285 20 I C -0.631 175.446 176.117 -0.066 0.000 1.021 20 I CA -0.107 61.143 61.300 -0.083 0.000 1.091 20 I CB 1.921 39.865 38.000 -0.093 0.000 1.242 20 I HN 0.539 nan 8.210 nan 0.000 0.439 21 D N 6.094 126.453 120.400 -0.068 0.000 2.846 21 D HA 0.150 4.790 4.640 -0.000 0.000 0.279 21 D C 0.843 177.130 176.300 -0.021 0.000 1.222 21 D CA -0.129 53.844 54.000 -0.044 0.000 0.769 21 D CB 1.209 41.979 40.800 -0.049 0.000 1.299 21 D HN 0.210 nan 8.370 nan 0.000 0.537 22 V N 0.846 120.761 119.914 0.002 0.000 2.250 22 V HA -0.189 3.931 4.120 -0.000 0.000 0.250 22 V C 1.724 177.891 176.094 0.121 0.000 1.060 22 V CA 1.228 63.564 62.300 0.060 0.000 1.030 22 V CB -0.296 31.601 31.823 0.125 0.000 0.643 22 V HN 0.507 nan 8.190 nan 0.000 0.445 23 L N 1.511 122.824 121.223 0.150 0.000 2.451 23 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 23 L C 1.306 178.262 176.870 0.143 0.000 1.258 23 L CA 0.431 55.384 54.840 0.189 0.000 1.132 23 L CB -0.646 41.596 42.059 0.305 0.000 1.361 23 L HN 0.426 nan 8.230 nan 0.000 0.438 24 R N 0.222 120.781 120.500 0.099 0.000 1.345 24 R HA -0.294 4.046 4.340 -0.000 0.000 0.057 24 R C 1.703 177.998 176.300 -0.008 0.000 0.948 24 R CA 1.172 57.301 56.100 0.049 0.000 1.970 24 R CB -1.705 28.609 30.300 0.024 0.000 0.291 24 R HN 0.567 nan 8.270 nan 0.000 0.722 25 A N 1.268 124.077 122.820 -0.019 0.000 1.859 25 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 25 A C 2.294 179.804 177.584 -0.123 0.000 1.209 25 A CA 3.469 55.468 52.037 -0.063 0.000 0.639 25 A CB -1.252 17.723 19.000 -0.043 0.000 0.835 25 A HN 0.764 nan 8.150 nan 0.000 0.450 26 T N -3.360 111.119 114.554 -0.126 0.000 2.995 26 T HA 0.003 4.353 4.350 -0.000 0.000 0.269 26 T C 1.862 176.466 174.700 -0.160 0.000 1.091 26 T CA 1.483 63.460 62.100 -0.204 0.000 1.128 26 T CB -0.260 68.487 68.868 -0.202 0.000 0.891 26 T HN 0.268 nan 8.240 nan 0.000 0.492 27 S N 1.306 116.965 115.700 -0.069 0.000 2.387 27 S HA -0.045 4.424 4.470 -0.000 0.000 0.226 27 S C 2.269 176.855 174.600 -0.024 0.000 1.026 27 S CA 1.311 59.519 58.200 0.013 0.000 0.972 27 S CB -0.630 62.637 63.200 0.113 0.000 0.814 27 S HN 0.632 nan 8.310 nan 0.000 0.477 28 T N 2.522 116.999 114.554 -0.128 0.000 2.777 28 T HA 0.095 4.445 4.350 -0.000 0.000 0.266 28 T C 1.727 176.186 174.700 -0.402 0.000 1.040 28 T CA 0.848 62.748 62.100 -0.334 0.000 1.141 28 T CB -0.312 68.302 68.868 -0.422 0.000 0.868 28 T HN 0.284 nan 8.240 nan 0.000 0.444 29 I N 0.768 121.147 120.570 -0.319 0.000 2.179 29 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 29 I C 2.458 178.398 176.117 -0.295 0.000 1.088 29 I CA 1.018 62.121 61.300 -0.327 0.000 1.357 29 I CB -0.432 37.289 38.000 -0.466 0.000 1.051 29 I HN 0.082 nan 8.210 nan 0.000 0.409 30 V N 0.426 120.184 119.914 -0.261 0.000 2.343 30 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 30 V C 2.494 178.379 176.094 -0.347 0.000 1.051 30 V CA 2.501 64.659 62.300 -0.237 0.000 1.036 30 V CB -0.928 30.825 31.823 -0.117 0.000 0.654 30 V HN 0.481 nan 8.190 nan 0.000 0.451 31 T N 0.345 114.750 114.554 -0.249 0.000 2.708 31 T HA -0.145 4.204 4.350 -0.000 0.000 0.266 31 T C 2.081 176.612 174.700 -0.282 0.000 1.037 31 T CA 1.609 63.535 62.100 -0.289 0.000 1.146 31 T CB -0.455 68.490 68.868 0.129 0.000 0.865 31 T HN 0.566 nan 8.240 nan 0.000 0.435 32 A N 1.305 123.992 122.820 -0.222 0.000 1.883 32 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 32 A C 2.312 179.828 177.584 -0.113 0.000 1.186 32 A CA 1.313 53.290 52.037 -0.100 0.000 0.624 32 A CB -0.906 18.014 19.000 -0.132 0.000 0.822 32 A HN 0.475 nan 8.150 nan 0.000 0.444 33 L N -0.388 120.734 121.223 -0.168 0.000 2.141 33 L HA -0.115 4.224 4.340 -0.000 0.000 0.209 33 L C 2.608 179.373 176.870 -0.176 0.000 1.094 33 L CA 1.298 56.057 54.840 -0.136 0.000 0.763 33 L CB -0.306 41.679 42.059 -0.123 0.000 0.908 33 L HN 0.303 nan 8.230 nan 0.000 0.437 34 S N -0.201 115.300 115.700 -0.332 0.000 2.481 34 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 34 S C 1.186 175.651 174.600 -0.225 0.000 0.996 34 S CA 0.684 58.650 58.200 -0.390 0.000 0.942 34 S CB -0.152 62.433 63.200 -1.026 0.000 0.768 34 S HN 0.422 nan 8.310 nan 0.000 0.520 35 N N 0.434 119.031 118.700 -0.171 0.000 2.273 35 N HA 0.263 5.003 4.740 -0.000 0.000 0.231 35 N C 0.991 176.495 175.510 -0.010 0.000 1.134 35 N CA 0.565 53.590 53.050 -0.041 0.000 0.856 35 N CB 0.880 39.373 38.487 0.010 0.000 1.068 35 N HN 0.455 nan 8.380 nan 0.000 0.510 36 G N -0.310 108.475 108.800 -0.025 0.000 2.195 36 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.224 36 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.224 36 G C 0.332 175.231 174.900 -0.002 0.000 0.990 36 G CA -0.055 45.041 45.100 -0.007 0.000 0.639 36 G HN 0.572 nan 8.290 nan 0.000 0.514 37 A N 0.655 123.476 122.820 0.000 0.000 2.498 37 A HA 0.657 4.977 4.320 -0.000 0.000 0.239 37 A C 1.630 179.216 177.584 0.004 0.000 1.068 37 A CA 1.284 53.329 52.037 0.013 0.000 0.766 37 A CB 0.365 19.382 19.000 0.029 0.000 1.003 37 A HN 0.977 nan 8.150 nan 0.000 0.497 38 S N 0.868 116.573 115.700 0.008 0.000 2.402 38 S HA 0.274 4.744 4.470 -0.000 0.000 0.229 38 S C 0.974 175.579 174.600 0.008 0.000 1.021 38 S CA 1.078 59.281 58.200 0.004 0.000 0.974 38 S CB -0.152 63.050 63.200 0.003 0.000 0.800 38 S HN 1.605 nan 8.310 nan 0.000 0.484 39 G N -0.327 108.482 108.800 0.016 0.000 2.387 39 G HA2 0.462 4.422 3.960 -0.000 0.000 0.294 39 G HA3 0.462 4.422 3.960 -0.000 0.000 0.294 39 G C -2.005 172.920 174.900 0.042 0.000 1.509 39 G CA -0.711 44.406 45.100 0.029 0.000 0.806 39 G HN 0.047 nan 8.290 nan 0.000 0.546 40 V N 1.124 121.086 119.914 0.080 0.000 2.443 40 V HA 0.488 4.607 4.120 -0.000 0.000 0.293 40 V C -0.167 176.000 176.094 0.121 0.000 1.021 40 V CA -0.515 61.841 62.300 0.093 0.000 0.848 40 V CB 1.396 33.270 31.823 0.085 0.000 0.998 40 V HN 0.623 nan 8.190 nan 0.000 0.424 41 I N 7.773 128.383 120.570 0.066 0.000 2.330 41 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 41 I C -2.204 173.943 176.117 0.050 0.000 1.025 41 I CA -1.880 59.441 61.300 0.035 0.000 1.197 41 I CB 2.009 40.009 38.000 0.001 0.000 1.358 41 I HN 0.390 nan 8.210 nan 0.000 0.467 42 P HA 0.172 nan 4.420 nan 0.000 0.276 42 P C -0.649 176.673 177.300 0.038 0.000 1.235 42 P CA -0.029 63.117 63.100 0.076 0.000 0.772 42 P CB 1.789 33.559 31.700 0.117 0.000 0.871 43 V N 4.357 124.298 119.914 0.045 0.000 2.823 43 V HA 0.226 4.346 4.120 -0.000 0.000 0.312 43 V C 1.782 177.905 176.094 0.049 0.000 1.072 43 V CA -0.584 61.737 62.300 0.036 0.000 0.937 43 V CB 2.222 34.063 31.823 0.030 0.000 1.013 43 V HN 0.530 nan 8.190 nan 0.000 0.430 44 K N 1.481 121.903 120.400 0.038 0.000 2.001 44 K HA -0.035 4.285 4.320 -0.000 0.000 0.208 44 K C 0.831 177.462 176.600 0.052 0.000 1.048 44 K CA 1.727 58.038 56.287 0.039 0.000 0.932 44 K CB 0.102 32.617 32.500 0.025 0.000 0.715 44 K HN 0.899 nan 8.250 nan 0.000 0.437 45 T N -2.731 111.858 114.554 0.059 0.000 2.950 45 T HA 0.322 4.672 4.350 -0.000 0.000 0.288 45 T C 1.304 176.077 174.700 0.122 0.000 1.035 45 T CA -0.845 61.298 62.100 0.073 0.000 1.028 45 T CB 1.289 70.189 68.868 0.053 0.000 1.109 45 T HN 0.075 nan 8.240 nan 0.000 0.514 46 I N 0.503 121.158 120.570 0.142 0.000 2.315 46 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 46 I C 2.463 178.711 176.117 0.219 0.000 1.117 46 I CA 1.233 62.688 61.300 0.257 0.000 1.404 46 I CB -0.342 37.736 38.000 0.130 0.000 1.071 46 I HN 0.688 nan 8.210 nan 0.000 0.419 47 E N 1.248 121.521 120.200 0.123 0.000 2.038 47 E HA -0.266 4.083 4.350 -0.000 0.000 0.195 47 E C 1.972 178.613 176.600 0.068 0.000 1.000 47 E CA 1.840 58.292 56.400 0.087 0.000 0.803 47 E CB -0.387 29.347 29.700 0.056 0.000 0.750 47 E HN 0.651 nan 8.360 nan 0.000 0.448 48 E N 0.390 120.624 120.200 0.056 0.000 2.204 48 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 48 E C 2.009 178.620 176.600 0.017 0.000 0.989 48 E CA 0.949 57.368 56.400 0.032 0.000 0.824 48 E CB -0.187 29.529 29.700 0.025 0.000 0.756 48 E HN 0.208 nan 8.360 nan 0.000 0.477 49 A N 2.002 124.843 122.820 0.036 0.000 1.898 49 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 49 A C 2.279 179.799 177.584 -0.108 0.000 1.181 49 A CA 1.011 53.023 52.037 -0.041 0.000 0.620 49 A CB -0.662 18.327 19.000 -0.018 0.000 0.819 49 A HN 0.252 nan 8.150 nan 0.000 0.442 50 L N -0.059 121.147 121.223 -0.029 0.000 2.201 50 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 50 L C 2.510 179.364 176.870 -0.026 0.000 1.105 50 L CA 1.570 56.393 54.840 -0.029 0.000 0.775 50 L CB -0.553 41.550 42.059 0.072 0.000 0.913 50 L HN 0.737 nan 8.230 nan 0.000 0.440 51 E N 0.477 120.670 120.200 -0.012 0.000 2.418 51 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 51 E C 1.343 177.928 176.600 -0.025 0.000 1.026 51 E CA 0.651 57.044 56.400 -0.011 0.000 0.862 51 E CB -0.017 29.682 29.700 -0.001 0.000 0.799 51 E HN 0.407 nan 8.360 nan 0.000 0.518 52 K N 1.114 121.488 120.400 -0.043 0.000 2.410 52 K HA 0.143 4.463 4.320 -0.000 0.000 0.200 52 K C -0.170 176.397 176.600 -0.056 0.000 1.023 52 K CA -0.171 56.088 56.287 -0.047 0.000 1.149 52 K CB 0.372 32.842 32.500 -0.050 0.000 0.859 52 K HN 0.016 nan 8.250 nan 0.000 0.514 53 K N 2.589 122.954 120.400 -0.059 0.000 2.448 53 K HA 0.009 4.329 4.320 -0.000 0.000 0.278 53 K C 0.032 176.609 176.600 -0.038 0.000 1.009 53 K CA 0.628 56.880 56.287 -0.057 0.000 0.995 53 K CB 0.448 32.917 32.500 -0.051 0.000 0.917 53 K HN 0.130 nan 8.250 nan 0.000 0.481 54 K N 0.426 120.805 120.400 -0.035 0.000 2.711 54 K HA 0.083 4.402 4.320 -0.000 0.000 0.294 54 K C -1.189 175.397 176.600 -0.023 0.000 1.037 54 K CA -1.082 55.190 56.287 -0.025 0.000 0.858 54 K CB 0.810 33.297 32.500 -0.022 0.000 1.521 54 K HN 0.446 nan 8.250 nan 0.000 0.386 55 E N 0.870 121.059 120.200 -0.018 0.000 2.413 55 E HA 0.155 4.505 4.350 -0.000 0.000 0.263 55 E C 0.705 177.295 176.600 -0.015 0.000 1.015 55 E CA 1.404 57.794 56.400 -0.015 0.000 0.916 55 E CB 0.444 30.137 29.700 -0.012 0.000 0.947 55 E HN 1.014 nan 8.360 nan 0.000 0.440 56 G N 1.975 110.766 108.800 -0.015 0.000 2.184 56 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.264 56 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.264 56 G C -0.053 174.839 174.900 -0.014 0.000 0.975 56 G CA 0.344 45.437 45.100 -0.012 0.000 0.642 56 G HN 0.543 nan 8.290 nan 0.000 0.536 57 V N 0.926 120.827 119.914 -0.022 0.000 2.680 57 V HA 0.747 4.867 4.120 -0.000 0.000 0.309 57 V C 0.282 176.353 176.094 -0.040 0.000 1.052 57 V CA -0.849 61.435 62.300 -0.028 0.000 0.908 57 V CB 2.026 33.827 31.823 -0.036 0.000 1.001 57 V HN 0.273 nan 8.190 nan 0.000 0.431 58 L N 4.828 126.027 121.223 -0.040 0.000 2.362 58 L HA 0.577 4.917 4.340 -0.000 0.000 0.275 58 L C -0.939 175.873 176.870 -0.097 0.000 0.998 58 L CA -0.718 54.088 54.840 -0.056 0.000 0.820 58 L CB 2.015 44.055 42.059 -0.031 0.000 1.270 58 L HN 0.393 nan 8.230 nan 0.000 0.415 59 I N 2.417 122.877 120.570 -0.184 0.000 2.312 59 I HA 0.306 4.476 4.170 -0.000 0.000 0.291 59 I C -0.011 175.885 176.117 -0.369 0.000 1.031 59 I CA -0.118 60.943 61.300 -0.399 0.000 1.293 59 I CB 0.596 38.205 38.000 -0.652 0.000 1.403 59 I HN 0.599 nan 8.210 nan 0.000 0.484 60 C N 3.735 122.931 119.300 -0.173 0.000 3.044 60 C HA 1.025 5.485 4.460 -0.000 0.000 0.315 60 C C 0.683 175.922 174.990 0.414 0.000 1.320 60 C CA -0.369 58.767 59.018 0.197 0.000 1.582 60 C CB 1.471 29.367 27.740 0.260 0.000 2.039 60 C HN 1.074 nan 8.230 nan 0.000 0.466 61 G N 1.053 110.124 108.800 0.452 0.000 2.320 61 G HA2 0.518 4.478 3.960 -0.000 0.000 0.274 61 G HA3 0.518 4.478 3.960 -0.000 0.000 0.274 61 G C -1.859 173.136 174.900 0.158 0.000 1.324 61 G CA 0.195 45.486 45.100 0.319 0.000 0.957 61 G HN 1.162 nan 8.290 nan 0.000 0.481 62 E N -1.205 119.032 120.200 0.061 0.000 2.423 62 E HA 0.846 5.196 4.350 -0.000 0.000 0.280 62 E C -1.139 175.438 176.600 -0.039 0.000 1.030 62 E CA -1.083 55.302 56.400 -0.025 0.000 0.812 62 E CB 1.475 31.172 29.700 -0.005 0.000 1.313 62 E HN 0.557 nan 8.360 nan 0.000 0.456 63 R N 1.059 121.529 120.500 -0.051 0.000 2.515 63 R HA 0.437 4.777 4.340 -0.000 0.000 0.278 63 R C -0.828 175.471 176.300 -0.002 0.000 1.107 63 R CA -0.583 55.499 56.100 -0.031 0.000 0.945 63 R CB 0.734 30.995 30.300 -0.065 0.000 1.219 63 R HN 0.947 nan 8.270 nan 0.000 0.434 64 N N 1.723 120.441 118.700 0.031 0.000 2.741 64 N HA -0.321 4.419 4.740 -0.000 0.000 0.250 64 N C 0.243 175.800 175.510 0.079 0.000 1.115 64 N CA 0.665 53.748 53.050 0.056 0.000 0.724 64 N CB -0.504 38.005 38.487 0.036 0.000 1.090 64 N HN 0.887 nan 8.380 nan 0.000 0.558 65 A N -1.897 120.967 122.820 0.074 0.000 3.413 65 A HA -0.327 3.993 4.320 -0.000 0.000 0.268 65 A C 0.292 177.895 177.584 0.032 0.000 1.128 65 A CA 1.940 54.000 52.037 0.039 0.000 1.062 65 A CB -1.273 17.758 19.000 0.051 0.000 1.121 65 A HN 0.616 nan 8.150 nan 0.000 0.895 66 Q N -0.773 119.062 119.800 0.058 0.000 2.301 66 Q HA 0.545 4.885 4.340 -0.000 0.000 0.267 66 Q C -0.138 175.862 176.000 -0.000 0.000 1.035 66 Q CA -0.806 55.047 55.803 0.084 0.000 0.856 66 Q CB 1.548 30.340 28.738 0.091 0.000 1.337 66 Q HN 0.399 nan 8.270 nan 0.000 0.450 67 K N 2.333 122.745 120.400 0.021 0.000 2.447 67 K HA 0.146 4.466 4.320 -0.000 0.000 0.281 67 K C -2.309 174.193 176.600 -0.164 0.000 1.031 67 K CA -1.198 55.066 56.287 -0.039 0.000 1.019 67 K CB 0.258 32.789 32.500 0.052 0.000 0.918 67 K HN 0.251 nan 8.250 nan 0.000 0.476 68 P HA -0.013 nan 4.420 nan 0.000 0.272 68 P C -1.146 175.973 177.300 -0.301 0.000 1.223 68 P CA -0.256 62.513 63.100 -0.552 0.000 0.784 68 P CB 0.538 31.522 31.700 -1.193 0.000 0.923 69 K N 1.483 121.800 120.400 -0.139 0.000 2.448 69 K HA 0.212 4.532 4.320 -0.000 0.000 0.278 69 K C 1.088 177.750 176.600 0.102 0.000 1.009 69 K CA 0.970 57.253 56.287 -0.007 0.000 0.995 69 K CB -0.642 31.858 32.500 -0.001 0.000 0.917 69 K HN 0.744 nan 8.250 nan 0.000 0.481 70 G N 3.223 112.113 108.800 0.149 0.000 2.217 70 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.246 70 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.246 70 G C -0.181 174.906 174.900 0.311 0.000 0.990 70 G CA -0.142 45.081 45.100 0.205 0.000 0.627 70 G HN 0.488 nan 8.290 nan 0.000 0.522 71 F N 1.393 121.351 119.950 0.012 0.000 2.406 71 F HA 0.476 5.003 4.527 -0.000 0.000 0.327 71 F C 1.645 177.446 175.800 0.002 0.000 1.153 71 F CA -0.731 57.276 58.000 0.012 0.000 1.218 71 F CB 0.529 39.541 39.000 0.021 0.000 1.215 71 F HN -0.078 nan 8.300 nan 0.000 0.570 72 N N 0.672 119.439 118.700 0.111 0.000 2.197 72 N HA 0.086 4.826 4.740 -0.000 0.000 0.184 72 N C -0.066 175.464 175.510 0.033 0.000 1.030 72 N CA 0.974 54.045 53.050 0.035 0.000 0.851 72 N CB 0.230 38.698 38.487 -0.031 0.000 1.003 72 N HN 0.290 nan 8.380 nan 0.000 0.430 73 L N -0.784 120.468 121.223 0.050 0.000 2.350 73 L HA 0.529 4.869 4.340 -0.000 0.000 0.260 73 L C 0.841 177.791 176.870 0.133 0.000 1.015 73 L CA -0.961 53.875 54.840 -0.007 0.000 0.821 73 L CB 2.122 44.024 42.059 -0.262 0.000 1.370 73 L HN 0.005 nan 8.230 nan 0.000 0.416 74 G N -0.467 108.393 108.800 0.101 0.000 2.666 74 G HA2 0.044 4.003 3.960 -0.000 0.000 0.207 74 G HA3 0.044 4.003 3.960 -0.000 0.000 0.207 74 G C -0.029 174.989 174.900 0.197 0.000 1.481 74 G CA -0.076 45.106 45.100 0.136 0.000 1.071 74 G HN 0.606 nan 8.290 nan 0.000 0.572 75 N N -0.933 117.824 118.700 0.095 0.000 2.401 75 N HA 0.139 4.878 4.740 -0.000 0.000 0.264 75 N C -0.237 175.287 175.510 0.024 0.000 1.238 75 N CA -0.270 52.838 53.050 0.096 0.000 0.889 75 N CB 0.428 38.926 38.487 0.019 0.000 1.196 75 N HN 0.270 nan 8.380 nan 0.000 0.511 76 S N 0.398 116.138 115.700 0.067 0.000 2.430 76 S HA 0.379 4.849 4.470 -0.000 0.000 0.289 76 S C -1.636 173.075 174.600 0.184 0.000 1.143 76 S CA -1.473 56.744 58.200 0.028 0.000 1.067 76 S CB 1.040 64.273 63.200 0.055 0.000 0.964 76 S HN 0.081 nan 8.310 nan 0.000 0.485 77 P HA -0.101 nan 4.420 nan 0.000 0.217 77 P C 1.148 178.458 177.300 0.016 0.000 1.148 77 P CA 1.067 64.237 63.100 0.118 0.000 0.828 77 P CB 0.028 31.836 31.700 0.181 0.000 0.783 78 L N -0.683 120.440 121.223 -0.167 0.000 2.353 78 L HA -0.145 4.195 4.340 -0.000 0.000 0.220 78 L C 2.003 178.835 176.870 -0.063 0.000 1.133 78 L CA 1.287 55.991 54.840 -0.227 0.000 0.798 78 L CB -0.865 41.079 42.059 -0.191 0.000 0.922 78 L HN 0.113 nan 8.230 nan 0.000 0.445 79 E N -0.649 119.557 120.200 0.010 0.000 2.285 79 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 79 E C 0.148 176.603 176.600 -0.241 0.000 0.997 79 E CA 0.447 56.770 56.400 -0.128 0.000 0.845 79 E CB 0.122 29.683 29.700 -0.232 0.000 0.782 79 E HN 0.454 nan 8.360 nan 0.000 0.491 80 Y N 1.754 122.031 120.300 -0.038 0.000 2.830 80 Y HA 0.157 4.707 4.550 -0.000 0.000 0.371 80 Y C 0.225 176.115 175.900 -0.017 0.000 1.246 80 Y CA -0.250 57.835 58.100 -0.025 0.000 1.890 80 Y CB -0.407 38.038 38.460 -0.024 0.000 1.995 80 Y HN -0.229 nan 8.280 nan 0.000 0.430 81 R N 0.243 120.765 120.500 0.036 0.000 2.500 81 R HA 0.192 4.531 4.340 -0.000 0.000 0.275 81 R C 1.196 177.518 176.300 0.036 0.000 1.051 81 R CA -0.648 55.478 56.100 0.042 0.000 1.088 81 R CB 1.062 31.369 30.300 0.013 0.000 1.063 81 R HN 0.394 nan 8.270 nan 0.000 0.511 82 K N 1.688 122.116 120.400 0.047 0.000 2.059 82 K HA -0.251 4.069 4.320 -0.000 0.000 0.212 82 K C 1.405 178.016 176.600 0.019 0.000 1.050 82 K CA 2.077 58.385 56.287 0.035 0.000 0.927 82 K CB -0.007 32.517 32.500 0.041 0.000 0.714 82 K HN 0.502 nan 8.250 nan 0.000 0.447 83 E N 0.717 120.926 120.200 0.014 0.000 2.333 83 E HA -0.126 4.224 4.350 -0.000 0.000 0.198 83 E C 1.508 178.104 176.600 -0.008 0.000 1.007 83 E CA 0.966 57.368 56.400 0.004 0.000 0.845 83 E CB 0.089 29.791 29.700 0.003 0.000 0.766 83 E HN 0.150 nan 8.360 nan 0.000 0.507 84 K N -0.088 120.303 120.400 -0.016 0.000 2.244 84 K HA 0.141 4.461 4.320 -0.000 0.000 0.200 84 K C 1.507 178.087 176.600 -0.034 0.000 1.052 84 K CA 0.667 56.931 56.287 -0.039 0.000 0.980 84 K CB 0.521 32.975 32.500 -0.076 0.000 0.838 84 K HN 0.299 nan 8.250 nan 0.000 0.481 85 I N -2.835 117.730 120.570 -0.009 0.000 4.240 85 I HA 0.226 4.395 4.170 -0.000 0.000 0.331 85 I C 0.434 176.564 176.117 0.021 0.000 1.381 85 I CA -0.596 60.712 61.300 0.014 0.000 1.136 85 I CB 0.503 38.542 38.000 0.066 0.000 1.137 85 I HN -0.265 nan 8.210 nan 0.000 0.411 86 S N 2.035 117.743 115.700 0.014 0.000 2.544 86 S HA 0.388 4.857 4.470 -0.000 0.000 0.290 86 S C 1.574 176.179 174.600 0.008 0.000 1.276 86 S CA 0.972 59.179 58.200 0.012 0.000 1.075 86 S CB -0.509 62.698 63.200 0.011 0.000 0.849 86 S HN 1.336 nan 8.310 nan 0.000 0.494 87 G N 4.037 112.842 108.800 0.007 0.000 2.184 87 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.264 87 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.264 87 G C -0.020 174.883 174.900 0.004 0.000 0.975 87 G CA 0.318 45.420 45.100 0.004 0.000 0.642 87 G HN 0.649 nan 8.290 nan 0.000 0.536 88 K N 0.631 121.037 120.400 0.009 0.000 2.118 88 K HA 0.598 4.918 4.320 -0.000 0.000 0.254 88 K C 0.031 176.640 176.600 0.014 0.000 0.961 88 K CA -0.356 55.936 56.287 0.008 0.000 0.876 88 K CB 1.321 33.826 32.500 0.008 0.000 1.077 88 K HN 0.074 nan 8.250 nan 0.000 0.440 89 T N 2.736 117.294 114.554 0.008 0.000 2.806 89 T HA 0.371 4.721 4.350 -0.000 0.000 0.290 89 T C 0.258 174.968 174.700 0.017 0.000 0.966 89 T CA -0.527 61.579 62.100 0.010 0.000 1.060 89 T CB 0.410 69.277 68.868 -0.001 0.000 0.927 89 T HN 0.186 nan 8.240 nan 0.000 0.485 90 I N 4.186 124.777 120.570 0.035 0.000 2.321 90 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 90 I C 0.035 176.171 176.117 0.032 0.000 0.998 90 I CA -0.740 60.592 61.300 0.054 0.000 1.227 90 I CB 1.229 39.293 38.000 0.107 0.000 1.368 90 I HN 0.295 nan 8.210 nan 0.000 0.466 91 V N 7.683 127.597 119.914 0.001 0.000 2.364 91 V HA 0.294 4.414 4.120 -0.000 0.000 0.272 91 V C -0.119 175.976 176.094 0.001 0.000 1.036 91 V CA -0.567 61.722 62.300 -0.018 0.000 0.880 91 V CB 1.750 33.529 31.823 -0.073 0.000 0.991 91 V HN 0.450 nan 8.190 nan 0.000 0.460 92 L N 5.389 126.638 121.223 0.044 0.000 2.325 92 L HA 0.736 5.075 4.340 -0.000 0.000 0.281 92 L C -0.112 176.819 176.870 0.101 0.000 1.004 92 L CA 0.400 55.291 54.840 0.085 0.000 0.823 92 L CB 2.087 44.188 42.059 0.070 0.000 1.236 92 L HN 0.649 nan 8.230 nan 0.000 0.415 93 T N 3.448 118.100 114.554 0.164 0.000 2.847 93 T HA 0.713 5.063 4.350 -0.000 0.000 0.291 93 T C -0.406 174.383 174.700 0.148 0.000 0.998 93 T CA 0.051 62.245 62.100 0.157 0.000 0.967 93 T CB 0.452 69.438 68.868 0.197 0.000 0.954 93 T HN 0.863 nan 8.240 nan 0.000 0.441 94 T N 1.485 116.091 114.554 0.086 0.000 2.910 94 T HA 0.410 4.759 4.350 -0.000 0.000 0.287 94 T C 1.544 176.262 174.700 0.029 0.000 1.050 94 T CA -0.535 61.597 62.100 0.054 0.000 1.011 94 T CB 0.847 69.735 68.868 0.034 0.000 1.195 94 T HN 0.334 nan 8.240 nan 0.000 0.540 95 T N 1.671 116.230 114.554 0.008 0.000 2.685 95 T HA -0.135 4.214 4.350 -0.000 0.000 0.268 95 T C 1.504 176.198 174.700 -0.010 0.000 1.034 95 T CA 1.656 63.752 62.100 -0.005 0.000 1.149 95 T CB -0.524 68.330 68.868 -0.023 0.000 0.860 95 T HN 0.626 nan 8.240 nan 0.000 0.449 96 N N 0.699 119.389 118.700 -0.017 0.000 2.449 96 N HA 0.138 4.878 4.740 -0.000 0.000 0.191 96 N C 1.637 177.149 175.510 0.004 0.000 1.161 96 N CA 0.641 53.682 53.050 -0.015 0.000 0.863 96 N CB -0.237 38.233 38.487 -0.029 0.000 0.980 96 N HN 0.519 nan 8.380 nan 0.000 0.458 97 G N 1.799 110.609 108.800 0.017 0.000 2.693 97 G HA2 -0.423 3.536 3.960 -0.000 0.000 0.354 97 G HA3 -0.423 3.536 3.960 -0.000 0.000 0.354 97 G C 0.749 175.669 174.900 0.032 0.000 1.207 97 G CA 2.002 47.120 45.100 0.029 0.000 0.958 97 G HN 0.452 nan 8.290 nan 0.000 0.560 98 T N -3.262 111.306 114.554 0.024 0.000 3.275 98 T HA 0.470 4.820 4.350 -0.000 0.000 0.298 98 T C 1.536 176.244 174.700 0.013 0.000 0.988 98 T CA 0.968 63.082 62.100 0.022 0.000 0.936 98 T CB 0.951 69.826 68.868 0.013 0.000 1.159 98 T HN 0.360 nan 8.240 nan 0.000 0.519 99 Q N 1.413 121.218 119.800 0.010 0.000 2.077 99 Q HA -0.061 4.278 4.340 -0.000 0.000 0.206 99 Q C 2.346 178.347 176.000 0.003 0.000 0.989 99 Q CA 1.901 57.706 55.803 0.003 0.000 0.853 99 Q CB -1.043 27.694 28.738 -0.002 0.000 0.907 99 Q HN 0.506 nan 8.270 nan 0.000 0.418 100 V N -0.170 119.748 119.914 0.006 0.000 2.270 100 V HA -0.200 3.919 4.120 -0.000 0.000 0.245 100 V C 1.865 177.967 176.094 0.013 0.000 1.043 100 V CA 1.495 63.800 62.300 0.008 0.000 1.014 100 V CB -0.344 31.486 31.823 0.012 0.000 0.645 100 V HN 0.423 nan 8.190 nan 0.000 0.447 101 I N 0.302 120.885 120.570 0.021 0.000 2.208 101 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 101 I C 2.592 178.703 176.117 -0.010 0.000 1.097 101 I CA 2.321 63.626 61.300 0.008 0.000 1.363 101 I CB -0.601 37.397 38.000 -0.004 0.000 1.051 101 I HN 0.442 nan 8.210 nan 0.000 0.413 102 E N 0.849 121.044 120.200 -0.008 0.000 2.209 102 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 102 E C 1.790 178.384 176.600 -0.009 0.000 0.993 102 E CA 0.981 57.375 56.400 -0.011 0.000 0.819 102 E CB -0.049 29.646 29.700 -0.007 0.000 0.745 102 E HN 0.509 nan 8.360 nan 0.000 0.477 103 K N 0.242 120.640 120.400 -0.005 0.000 2.393 103 K HA 0.156 4.475 4.320 -0.000 0.000 0.193 103 K C 0.349 176.948 176.600 -0.002 0.000 1.026 103 K CA 0.033 56.318 56.287 -0.003 0.000 1.064 103 K CB 0.502 33.001 32.500 -0.001 0.000 0.833 103 K HN 0.071 nan 8.250 nan 0.000 0.521 104 I N 2.778 123.346 120.570 -0.003 0.000 2.352 104 I HA 0.082 4.252 4.170 -0.000 0.000 0.290 104 I C 0.010 176.124 176.117 -0.006 0.000 1.036 104 I CA -0.397 60.903 61.300 -0.002 0.000 1.336 104 I CB 0.666 38.668 38.000 0.002 0.000 1.407 104 I HN -0.104 nan 8.210 nan 0.000 0.497 105 R N 4.929 125.427 120.500 -0.003 0.000 2.335 105 R HA 0.473 4.813 4.340 -0.000 0.000 0.302 105 R C -0.763 175.536 176.300 -0.002 0.000 1.147 105 R CA -0.336 55.761 56.100 -0.005 0.000 1.111 105 R CB 1.076 31.374 30.300 -0.004 0.000 1.122 105 R HN 0.606 nan 8.270 nan 0.000 0.557 106 S N 0.396 116.095 115.700 -0.003 0.000 2.618 106 S HA 0.294 4.764 4.470 -0.000 0.000 0.277 106 S C 0.531 175.132 174.600 0.002 0.000 1.138 106 S CA -0.611 57.590 58.200 0.003 0.000 0.844 106 S CB 1.454 64.661 63.200 0.011 0.000 1.127 106 S HN 0.511 nan 8.310 nan 0.000 0.474 107 E N 0.705 120.910 120.200 0.008 0.000 2.158 107 E HA 0.051 4.401 4.350 -0.000 0.000 0.191 107 E C 0.076 176.687 176.600 0.017 0.000 0.982 107 E CA 0.614 57.019 56.400 0.009 0.000 0.823 107 E CB 0.082 29.788 29.700 0.010 0.000 0.766 107 E HN 0.740 nan 8.360 nan 0.000 0.468 108 E N 0.643 120.863 120.200 0.033 0.000 2.356 108 E HA 0.592 4.942 4.350 -0.000 0.000 0.275 108 E C -1.016 175.618 176.600 0.057 0.000 0.904 108 E CA -0.613 55.819 56.400 0.055 0.000 0.757 108 E CB 1.988 31.754 29.700 0.110 0.000 1.232 108 E HN -0.078 nan 8.360 nan 0.000 0.442 109 I N 3.218 123.817 120.570 0.047 0.000 2.512 109 I HA 0.430 4.600 4.170 -0.000 0.000 0.287 109 I C -0.396 175.788 176.117 0.111 0.000 1.069 109 I CA -0.945 60.393 61.300 0.064 0.000 1.056 109 I CB 1.570 39.581 38.000 0.019 0.000 1.229 109 I HN 0.614 nan 8.210 nan 0.000 0.429 110 I N 2.406 123.047 120.570 0.118 0.000 2.957 110 I HA 0.971 5.140 4.170 -0.000 0.000 0.310 110 I C -0.456 175.704 176.117 0.071 0.000 1.063 110 I CA -0.824 60.526 61.300 0.084 0.000 1.033 110 I CB 2.208 40.148 38.000 -0.100 0.000 1.230 110 I HN 0.518 nan 8.210 nan 0.000 0.447 111 A N 2.715 125.489 122.820 -0.077 0.000 2.317 111 A HA 0.918 5.238 4.320 -0.000 0.000 0.327 111 A C -0.364 177.099 177.584 -0.203 0.000 1.178 111 A CA -0.404 51.479 52.037 -0.257 0.000 0.817 111 A CB 1.007 19.598 19.000 -0.682 0.000 1.189 111 A HN 1.160 nan 8.150 nan 0.000 0.489 112 A N 1.617 124.332 122.820 -0.174 0.000 2.413 112 A HA 0.942 5.262 4.320 -0.000 0.000 0.307 112 A C -0.023 177.454 177.584 -0.177 0.000 1.087 112 A CA 0.118 52.059 52.037 -0.160 0.000 0.750 112 A CB 1.349 20.261 19.000 -0.146 0.000 1.296 112 A HN 2.242 nan 8.150 nan 0.000 0.423 113 S N -0.397 115.199 115.700 -0.174 0.000 2.643 113 S HA 0.627 5.097 4.470 -0.000 0.000 0.270 113 S C -0.099 174.385 174.600 -0.193 0.000 1.166 113 S CA -0.487 57.610 58.200 -0.171 0.000 0.815 113 S CB 0.147 63.317 63.200 -0.051 0.000 1.139 113 S HN 0.467 nan 8.310 nan 0.000 0.472 114 F N 0.707 120.638 119.950 -0.032 0.000 2.234 114 F HA 0.174 4.701 4.527 -0.000 0.000 0.299 114 F C 2.130 177.887 175.800 -0.071 0.000 1.087 114 F CA 0.898 58.871 58.000 -0.044 0.000 1.340 114 F CB -0.667 38.311 39.000 -0.037 0.000 1.031 114 F HN 0.422 nan 8.300 nan 0.000 0.500 115 L N 0.341 121.615 121.223 0.084 0.000 2.129 115 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 115 L C 1.285 178.181 176.870 0.044 0.000 1.087 115 L CA 1.562 56.401 54.840 -0.001 0.000 0.757 115 L CB -0.536 41.566 42.059 0.072 0.000 0.896 115 L HN 0.316 nan 8.230 nan 0.000 0.434 116 N N -1.082 117.646 118.700 0.045 0.000 2.433 116 N HA 0.002 4.742 4.740 -0.000 0.000 0.270 116 N C 1.071 176.576 175.510 -0.008 0.000 1.354 116 N CA -0.273 52.801 53.050 0.039 0.000 0.889 116 N CB 0.068 38.581 38.487 0.043 0.000 1.285 116 N HN 0.065 nan 8.380 nan 0.000 0.503 117 L N 1.182 122.396 121.223 -0.016 0.000 1.990 117 L HA -0.049 4.291 4.340 -0.000 0.000 0.213 117 L C 1.872 178.728 176.870 -0.024 0.000 1.072 117 L CA 1.949 56.764 54.840 -0.041 0.000 0.755 117 L CB -1.017 41.030 42.059 -0.019 0.000 0.889 117 L HN 0.185 nan 8.230 nan 0.000 0.432 118 S N -0.234 115.464 115.700 -0.003 0.000 2.382 118 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 118 S C 2.069 176.676 174.600 0.013 0.000 1.027 118 S CA 1.077 59.278 58.200 0.002 0.000 0.991 118 S CB -0.636 62.568 63.200 0.007 0.000 0.823 118 S HN 0.699 nan 8.310 nan 0.000 0.469 119 A N 0.990 123.820 122.820 0.017 0.000 1.930 119 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 119 A C 2.319 179.929 177.584 0.045 0.000 1.175 119 A CA 1.344 53.399 52.037 0.030 0.000 0.627 119 A CB -0.789 18.224 19.000 0.021 0.000 0.815 119 A HN 0.347 nan 8.150 nan 0.000 0.443 120 V N -0.423 119.500 119.914 0.014 0.000 2.358 120 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 120 V C 2.583 178.719 176.094 0.070 0.000 1.047 120 V CA 1.940 64.257 62.300 0.029 0.000 1.035 120 V CB -0.694 31.109 31.823 -0.033 0.000 0.658 120 V HN 0.372 nan 8.190 nan 0.000 0.452 121 V N -0.239 119.687 119.914 0.020 0.000 2.295 121 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 121 V C 2.621 178.732 176.094 0.028 0.000 1.049 121 V CA 1.874 64.177 62.300 0.005 0.000 1.024 121 V CB -0.631 31.178 31.823 -0.023 0.000 0.648 121 V HN 0.536 nan 8.190 nan 0.000 0.447 122 E N -0.662 119.564 120.200 0.044 0.000 2.110 122 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 122 E C 2.015 178.655 176.600 0.067 0.000 0.988 122 E CA 1.569 57.996 56.400 0.044 0.000 0.804 122 E CB -0.445 29.283 29.700 0.047 0.000 0.745 122 E HN 0.786 nan 8.360 nan 0.000 0.458 123 Y N 1.213 121.503 120.300 -0.017 0.000 2.181 123 Y HA -0.137 4.413 4.550 0.000 0.000 0.288 123 Y C 2.129 178.020 175.900 -0.016 0.000 1.146 123 Y CA 1.354 59.446 58.100 -0.013 0.000 1.164 123 Y CB -0.260 38.193 38.460 -0.012 0.000 0.982 123 Y HN -0.062 nan 8.280 nan 0.000 0.515 124 L N 0.048 121.275 121.223 0.007 0.000 2.291 124 L HA -0.147 4.192 4.340 -0.000 0.000 0.214 124 L C 2.235 179.044 176.870 -0.102 0.000 1.120 124 L CA 0.929 55.723 54.840 -0.076 0.000 0.799 124 L CB -0.458 41.611 42.059 0.017 0.000 0.925 124 L HN 0.141 nan 8.230 nan 0.000 0.446 125 K N 0.236 120.590 120.400 -0.077 0.000 2.211 125 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 125 K C 1.864 178.414 176.600 -0.084 0.000 1.047 125 K CA 1.734 57.982 56.287 -0.065 0.000 0.935 125 K CB -0.119 32.355 32.500 -0.043 0.000 0.728 125 K HN 0.368 nan 8.250 nan 0.000 0.452 126 S N -0.011 115.613 115.700 -0.128 0.000 2.572 126 S HA 0.163 4.632 4.470 -0.000 0.000 0.228 126 S C 0.092 174.604 174.600 -0.146 0.000 0.963 126 S CA -0.453 57.672 58.200 -0.125 0.000 0.939 126 S CB 0.261 63.383 63.200 -0.130 0.000 0.804 126 S HN -0.069 nan 8.310 nan 0.000 0.480 127 K N 1.806 122.113 120.400 -0.155 0.000 2.156 127 K HA 0.574 4.894 4.320 -0.000 0.000 0.250 127 K C -0.170 176.384 176.600 -0.077 0.000 0.955 127 K CA -0.374 55.831 56.287 -0.136 0.000 0.855 127 K CB 1.104 33.501 32.500 -0.170 0.000 1.101 127 K HN 0.216 nan 8.250 nan 0.000 0.434 128 E N 0.561 120.727 120.200 -0.057 0.000 2.281 128 E HA 0.124 4.474 4.350 -0.000 0.000 0.262 128 E C -0.739 175.847 176.600 -0.024 0.000 0.933 128 E CA -0.705 55.673 56.400 -0.036 0.000 0.809 128 E CB 1.018 30.699 29.700 -0.031 0.000 1.242 128 E HN 0.557 nan 8.360 nan 0.000 0.418 129 D N 0.999 121.390 120.400 -0.016 0.000 2.803 129 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 129 D C -1.037 175.261 176.300 -0.004 0.000 1.182 129 D CA 0.493 54.488 54.000 -0.008 0.000 0.726 129 D CB -1.293 39.503 40.800 -0.006 0.000 0.987 129 D HN 0.336 nan 8.370 nan 0.000 0.412 130 I N 1.231 121.798 120.570 -0.005 0.000 2.365 130 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 130 I C 0.308 176.427 176.117 0.004 0.000 1.004 130 I CA -0.991 60.310 61.300 0.001 0.000 1.311 130 I CB 1.304 39.301 38.000 -0.005 0.000 1.401 130 I HN 0.140 nan 8.210 nan 0.000 0.491 131 L N 7.840 129.068 121.223 0.009 0.000 2.376 131 L HA 0.495 4.834 4.340 -0.000 0.000 0.275 131 L C -1.003 175.870 176.870 0.005 0.000 0.987 131 L CA -0.260 54.585 54.840 0.009 0.000 0.828 131 L CB 1.427 43.493 42.059 0.012 0.000 1.249 131 L HN 0.405 nan 8.230 nan 0.000 0.409 132 L N 6.247 127.468 121.223 -0.003 0.000 2.261 132 L HA 0.467 4.807 4.340 -0.000 0.000 0.289 132 L C -0.610 176.255 176.870 -0.008 0.000 1.059 132 L CA -0.788 54.042 54.840 -0.016 0.000 0.816 132 L CB 1.279 43.315 42.059 -0.039 0.000 1.191 132 L HN 0.313 nan 8.230 nan 0.000 0.431 133 V N 2.661 122.570 119.914 -0.009 0.000 2.318 133 V HA 0.196 4.316 4.120 -0.000 0.000 0.271 133 V C 0.198 176.278 176.094 -0.023 0.000 1.030 133 V CA -0.549 61.746 62.300 -0.009 0.000 0.844 133 V CB 1.108 32.933 31.823 0.002 0.000 1.015 133 V HN 0.819 nan 8.190 nan 0.000 0.460 134 C N 3.908 123.187 119.300 -0.035 0.000 2.435 134 C HA 0.510 4.970 4.460 -0.000 0.000 0.375 134 C C 1.871 176.821 174.990 -0.066 0.000 1.281 134 C CA 0.081 59.065 59.018 -0.058 0.000 1.963 134 C CB 0.610 28.302 27.740 -0.080 0.000 2.490 134 C HN 0.996 nan 8.230 nan 0.000 0.557 135 A N 2.786 125.570 122.820 -0.061 0.000 2.014 135 A HA 0.452 4.772 4.320 -0.000 0.000 0.218 135 A C 1.344 178.882 177.584 -0.077 0.000 1.163 135 A CA 1.266 53.269 52.037 -0.056 0.000 0.652 135 A CB -0.979 17.993 19.000 -0.046 0.000 0.808 135 A HN 2.085 nan 8.150 nan 0.000 0.449 136 G N -2.257 106.481 108.800 -0.103 0.000 2.782 136 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.228 136 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.228 136 G C -0.286 174.554 174.900 -0.101 0.000 1.372 136 G CA -0.243 44.789 45.100 -0.115 0.000 0.862 136 G HN 0.827 nan 8.290 nan 0.000 0.547 137 T N 1.706 116.210 114.554 -0.084 0.000 2.864 137 T HA 0.562 4.911 4.350 -0.000 0.000 0.299 137 T C 0.454 175.116 174.700 -0.063 0.000 1.011 137 T CA 0.144 62.176 62.100 -0.113 0.000 0.975 137 T CB 0.851 69.659 68.868 -0.100 0.000 0.962 137 T HN 1.096 nan 8.240 nan 0.000 0.448 138 N N 2.295 120.954 118.700 -0.068 0.000 2.727 138 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 138 N C 1.178 176.678 175.510 -0.018 0.000 1.048 138 N CA 1.419 54.450 53.050 -0.031 0.000 0.714 138 N CB -1.277 37.203 38.487 -0.012 0.000 0.959 138 N HN 1.300 nan 8.380 nan 0.000 0.544 139 G N -1.655 107.130 108.800 -0.025 0.000 2.184 139 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.264 139 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.264 139 G C 0.354 175.251 174.900 -0.005 0.000 0.975 139 G CA 0.861 45.952 45.100 -0.016 0.000 0.642 139 G HN 0.454 nan 8.290 nan 0.000 0.536 140 R N -0.850 119.651 120.500 0.002 0.000 2.700 140 R HA 0.635 4.975 4.340 -0.000 0.000 0.253 140 R C 0.137 176.469 176.300 0.054 0.000 1.091 140 R CA -1.412 54.710 56.100 0.038 0.000 1.104 140 R CB -0.041 30.287 30.300 0.046 0.000 1.202 140 R HN 0.137 nan 8.270 nan 0.000 0.532 141 F N 0.432 120.338 119.950 -0.075 0.000 2.529 141 F HA -0.009 4.517 4.527 -0.001 0.000 0.365 141 F C 0.707 176.464 175.800 -0.071 0.000 1.102 141 F CA 0.798 58.732 58.000 -0.109 0.000 1.271 141 F CB 0.715 39.611 39.000 -0.173 0.000 1.120 141 F HN 0.204 nan 8.300 nan 0.000 0.579 142 S N 6.945 122.559 115.700 -0.144 0.000 2.498 142 S HA 0.246 4.716 4.470 -0.000 0.000 0.324 142 S C 0.643 175.312 174.600 0.114 0.000 1.071 142 S CA -0.931 57.279 58.200 0.015 0.000 1.113 142 S CB 0.858 64.030 63.200 -0.047 0.000 0.976 142 S HN 0.812 nan 8.310 nan 0.000 0.462 143 L N 5.541 126.930 121.223 0.276 0.000 2.017 143 L HA -0.037 4.302 4.340 -0.000 0.000 0.208 143 L C 2.752 179.847 176.870 0.375 0.000 1.073 143 L CA 2.221 57.264 54.840 0.337 0.000 0.745 143 L CB -0.618 41.605 42.059 0.274 0.000 0.894 143 L HN 0.889 nan 8.230 nan 0.000 0.432 144 E N -1.208 119.179 120.200 0.312 0.000 2.110 144 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 144 E C 1.482 178.257 176.600 0.292 0.000 0.988 144 E CA 1.608 58.220 56.400 0.354 0.000 0.804 144 E CB -0.684 29.206 29.700 0.316 0.000 0.745 144 E HN 0.498 nan 8.360 nan 0.000 0.458 145 D N 0.425 120.930 120.400 0.174 0.000 2.117 145 D HA -0.091 4.548 4.640 -0.000 0.000 0.198 145 D C 1.668 178.043 176.300 0.126 0.000 0.982 145 D CA 0.767 54.811 54.000 0.074 0.000 0.828 145 D CB -0.601 40.194 40.800 -0.008 0.000 0.967 145 D HN 0.161 nan 8.370 nan 0.000 0.464 146 F N 0.934 120.882 119.950 -0.003 0.000 2.171 146 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 146 F C 2.023 177.977 175.800 0.256 0.000 1.090 146 F CA 0.563 58.599 58.000 0.060 0.000 1.293 146 F CB -0.239 38.809 39.000 0.080 0.000 1.013 146 F HN -0.091 nan 8.300 nan 0.000 0.486 147 L N -0.320 121.194 121.223 0.485 0.000 2.056 147 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 147 L C 2.190 179.207 176.870 0.244 0.000 1.078 147 L CA 1.532 56.669 54.840 0.496 0.000 0.749 147 L CB -1.211 41.233 42.059 0.641 0.000 0.901 147 L HN 0.239 nan 8.230 nan 0.000 0.433 148 L N -0.138 121.120 121.223 0.057 0.000 2.046 148 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 148 L C 2.499 179.207 176.870 -0.270 0.000 1.077 148 L CA 2.047 56.665 54.840 -0.369 0.000 0.747 148 L CB -1.068 40.574 42.059 -0.695 0.000 0.896 148 L HN 0.267 nan 8.230 nan 0.000 0.432 149 A N -0.460 122.249 122.820 -0.184 0.000 1.908 149 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 149 A C 2.346 179.777 177.584 -0.254 0.000 1.181 149 A CA 1.688 53.607 52.037 -0.196 0.000 0.627 149 A CB -1.635 17.271 19.000 -0.157 0.000 0.818 149 A HN 0.536 nan 8.150 nan 0.000 0.445 150 G N -0.724 107.911 108.800 -0.275 0.000 2.422 150 G HA2 0.032 3.991 3.960 -0.000 0.000 0.218 150 G HA3 0.032 3.991 3.960 -0.000 0.000 0.218 150 G C 1.719 176.291 174.900 -0.547 0.000 1.146 150 G CA 1.389 46.316 45.100 -0.288 0.000 0.769 150 G HN 0.804 nan 8.290 nan 0.000 0.547 151 A N 0.766 123.137 122.820 -0.749 0.000 1.902 151 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 151 A C 2.393 179.616 177.584 -0.602 0.000 1.181 151 A CA 1.261 52.594 52.037 -1.173 0.000 0.623 151 A CB -0.328 18.301 19.000 -0.618 0.000 0.818 151 A HN 0.380 nan 8.150 nan 0.000 0.443 152 I N -0.560 119.783 120.570 -0.377 0.000 2.202 152 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 152 I C 2.368 178.364 176.117 -0.202 0.000 1.091 152 I CA 1.120 62.277 61.300 -0.239 0.000 1.368 152 I CB -0.430 37.461 38.000 -0.183 0.000 1.058 152 I HN 0.146 nan 8.210 nan 0.000 0.410 153 V N 1.147 120.937 119.914 -0.206 0.000 2.287 153 V HA -0.331 3.788 4.120 -0.000 0.000 0.248 153 V C 2.557 178.574 176.094 -0.129 0.000 1.053 153 V CA 2.173 64.388 62.300 -0.141 0.000 1.027 153 V CB -0.712 31.037 31.823 -0.125 0.000 0.646 153 V HN 0.376 nan 8.190 nan 0.000 0.447 154 K N 0.684 120.968 120.400 -0.193 0.000 2.074 154 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 154 K C 2.109 178.655 176.600 -0.090 0.000 1.048 154 K CA 1.694 57.906 56.287 -0.124 0.000 0.926 154 K CB -0.317 32.085 32.500 -0.164 0.000 0.713 154 K HN 0.384 nan 8.250 nan 0.000 0.444 155 R N -0.284 120.138 120.500 -0.129 0.000 2.299 155 R HA 0.165 4.505 4.340 -0.000 0.000 0.197 155 R C 1.731 177.997 176.300 -0.056 0.000 0.971 155 R CA 0.350 56.403 56.100 -0.078 0.000 1.030 155 R CB 0.044 30.292 30.300 -0.087 0.000 0.932 155 R HN 0.187 nan 8.270 nan 0.000 0.477 156 L N 0.531 121.718 121.223 -0.061 0.000 2.418 156 L HA 0.039 4.379 4.340 -0.000 0.000 0.218 156 L C 0.257 177.109 176.870 -0.030 0.000 1.125 156 L CA 0.312 55.126 54.840 -0.044 0.000 0.835 156 L CB -0.113 41.919 42.059 -0.046 0.000 0.953 156 L HN 0.075 nan 8.230 nan 0.000 0.454 157 K N 1.535 121.919 120.400 -0.025 0.000 3.451 157 K HA -0.178 4.141 4.320 -0.000 0.000 0.273 157 K C -0.361 176.234 176.600 -0.008 0.000 0.944 157 K CA 0.322 56.603 56.287 -0.011 0.000 0.734 157 K CB -0.901 31.594 32.500 -0.008 0.000 1.437 157 K HN 0.212 nan 8.250 nan 0.000 0.454 158 R N 0.502 120.998 120.500 -0.007 0.000 2.700 158 R HA 0.255 4.595 4.340 -0.000 0.000 0.253 158 R C 1.237 177.541 176.300 0.006 0.000 1.091 158 R CA -0.463 55.635 56.100 -0.004 0.000 1.104 158 R CB 0.393 30.689 30.300 -0.008 0.000 1.202 158 R HN 0.617 nan 8.270 nan 0.000 0.532 159 N N -1.006 117.696 118.700 0.004 0.000 2.159 159 N HA -0.021 4.718 4.740 -0.000 0.000 0.217 159 N C -0.726 174.787 175.510 0.005 0.000 1.223 159 N CA -0.246 52.809 53.050 0.008 0.000 0.896 159 N CB 0.578 39.067 38.487 0.004 0.000 1.064 159 N HN 0.433 nan 8.380 nan 0.000 0.518 160 D N 1.553 121.955 120.400 0.004 0.000 2.970 160 D HA 0.151 4.790 4.640 -0.000 0.000 0.282 160 D C -0.590 175.715 176.300 0.009 0.000 1.291 160 D CA -0.454 53.547 54.000 0.002 0.000 0.967 160 D CB 0.312 41.111 40.800 -0.001 0.000 1.017 160 D HN 0.050 nan 8.370 nan 0.000 0.512 161 L N 1.247 122.481 121.223 0.018 0.000 2.290 161 L HA 0.467 4.807 4.340 -0.000 0.000 0.284 161 L C 1.363 178.257 176.870 0.040 0.000 1.078 161 L CA -0.268 54.596 54.840 0.038 0.000 0.815 161 L CB 1.588 43.694 42.059 0.079 0.000 1.162 161 L HN 0.261 nan 8.230 nan 0.000 0.435 162 G N 1.209 110.037 108.800 0.047 0.000 2.599 162 G HA2 0.188 4.147 3.960 -0.000 0.000 0.264 162 G HA3 0.188 4.147 3.960 -0.000 0.000 0.264 162 G C 0.360 175.313 174.900 0.089 0.000 1.200 162 G CA -0.409 44.722 45.100 0.051 0.000 0.896 162 G HN 0.743 nan 8.290 nan 0.000 0.536 163 D N 0.409 120.862 120.400 0.090 0.000 2.133 163 D HA -0.139 4.501 4.640 -0.000 0.000 0.192 163 D C 2.552 178.964 176.300 0.187 0.000 1.001 163 D CA 1.971 56.051 54.000 0.133 0.000 0.844 163 D CB -0.385 40.479 40.800 0.106 0.000 0.944 163 D HN 0.461 nan 8.370 nan 0.000 0.447 164 G N 0.267 109.165 108.800 0.163 0.000 2.418 164 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 164 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 164 G C 1.678 176.674 174.900 0.161 0.000 1.158 164 G CA 1.146 46.373 45.100 0.211 0.000 0.771 164 G HN 0.414 nan 8.290 nan 0.000 0.545 165 A N 0.397 123.277 122.820 0.099 0.000 1.902 165 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 165 A C 2.106 179.722 177.584 0.053 0.000 1.181 165 A CA 2.086 54.144 52.037 0.036 0.000 0.623 165 A CB -0.792 18.229 19.000 0.036 0.000 0.818 165 A HN 0.524 nan 8.150 nan 0.000 0.443 166 H N 0.032 119.123 119.070 0.036 0.000 2.321 166 H HA 0.028 4.584 4.556 0.000 0.000 0.300 166 H C 2.166 177.542 175.328 0.081 0.000 1.087 166 H CA 2.013 58.090 56.048 0.049 0.000 1.319 166 H CB -0.296 29.500 29.762 0.056 0.000 1.379 166 H HN 0.377 nan 8.280 nan 0.000 0.501 167 A N 0.797 123.677 122.820 0.100 0.000 1.902 167 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 167 A C 2.623 180.268 177.584 0.101 0.000 1.181 167 A CA 1.790 53.924 52.037 0.162 0.000 0.623 167 A CB -1.361 17.881 19.000 0.403 0.000 0.818 167 A HN 0.622 nan 8.150 nan 0.000 0.443 168 A N -0.369 122.346 122.820 -0.176 0.000 1.902 168 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 168 A C 2.039 179.483 177.584 -0.232 0.000 1.181 168 A CA 1.868 53.471 52.037 -0.723 0.000 0.623 168 A CB -0.543 17.950 19.000 -0.845 0.000 0.818 168 A HN 0.688 nan 8.150 nan 0.000 0.443 169 E N -0.705 119.411 120.200 -0.139 0.000 2.077 169 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 169 E C 2.235 178.842 176.600 0.012 0.000 0.989 169 E CA 0.860 57.235 56.400 -0.042 0.000 0.800 169 E CB -0.059 29.609 29.700 -0.054 0.000 0.746 169 E HN 0.333 nan 8.360 nan 0.000 0.452 170 R N -0.101 120.349 120.500 -0.083 0.000 2.081 170 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 170 R C 2.305 178.637 176.300 0.053 0.000 1.131 170 R CA 1.412 57.481 56.100 -0.052 0.000 0.960 170 R CB -1.100 29.126 30.300 -0.123 0.000 0.856 170 R HN 0.405 nan 8.270 nan 0.000 0.436 171 Y N 0.759 121.082 120.300 0.039 0.000 2.181 171 Y HA -0.238 4.312 4.550 -0.001 0.000 0.288 171 Y C 2.128 178.083 175.900 0.091 0.000 1.146 171 Y CA 1.193 59.356 58.100 0.105 0.000 1.164 171 Y CB -0.788 37.830 38.460 0.263 0.000 0.982 171 Y HN 0.017 nan 8.280 nan 0.000 0.515 172 F N 1.611 121.358 119.950 -0.338 0.000 2.126 172 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 172 F C 2.039 177.681 175.800 -0.264 0.000 1.096 172 F CA 2.332 60.118 58.000 -0.356 0.000 1.255 172 F CB -0.552 38.343 39.000 -0.174 0.000 0.997 172 F HN 0.185 nan 8.300 nan 0.000 0.479 173 E N -0.369 119.678 120.200 -0.255 0.000 2.333 173 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 173 E C 2.164 178.586 176.600 -0.298 0.000 1.007 173 E CA 1.174 57.403 56.400 -0.286 0.000 0.845 173 E CB -0.322 29.330 29.700 -0.080 0.000 0.766 173 E HN 0.530 nan 8.360 nan 0.000 0.507 174 S N -0.052 115.475 115.700 -0.289 0.000 2.528 174 S HA 0.035 4.505 4.470 -0.000 0.000 0.219 174 S C 0.869 175.317 174.600 -0.254 0.000 0.985 174 S CA -0.345 57.730 58.200 -0.208 0.000 0.914 174 S CB 0.172 63.311 63.200 -0.103 0.000 0.776 174 S HN -0.086 nan 8.310 nan 0.000 0.526 175 V N 2.620 122.289 119.914 -0.409 0.000 2.488 175 V HA 0.250 4.370 4.120 -0.000 0.000 0.277 175 V C 1.404 177.337 176.094 -0.268 0.000 1.046 175 V CA -0.064 62.035 62.300 -0.335 0.000 0.986 175 V CB 1.056 32.632 31.823 -0.412 0.000 0.989 175 V HN 0.497 nan 8.190 nan 0.000 0.475 176 E N 4.160 124.269 120.200 -0.151 0.000 2.122 176 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 176 E C 0.802 177.339 176.600 -0.105 0.000 0.977 176 E CA 0.436 56.766 56.400 -0.117 0.000 0.820 176 E CB 0.307 29.968 29.700 -0.065 0.000 0.770 176 E HN 0.762 nan 8.360 nan 0.000 0.462 177 N N -0.757 117.891 118.700 -0.086 0.000 2.542 177 N HA 0.036 4.775 4.740 -0.000 0.000 0.288 177 N C -0.134 175.333 175.510 -0.073 0.000 1.115 177 N CA -0.006 52.998 53.050 -0.076 0.000 0.924 177 N CB 1.544 39.999 38.487 -0.053 0.000 1.526 177 N HN -0.128 nan 8.380 nan 0.000 0.515 178 T N 2.446 116.937 114.554 -0.104 0.000 2.635 178 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 178 T C 1.774 176.398 174.700 -0.127 0.000 1.040 178 T CA 1.429 63.446 62.100 -0.138 0.000 1.156 178 T CB -0.085 68.595 68.868 -0.314 0.000 0.863 178 T HN 0.567 nan 8.240 nan 0.000 0.430 179 R N 0.967 121.384 120.500 -0.137 0.000 2.080 179 R HA -0.157 4.183 4.340 -0.000 0.000 0.236 179 R C 2.359 178.637 176.300 -0.037 0.000 1.137 179 R CA 1.999 58.044 56.100 -0.092 0.000 0.943 179 R CB -0.200 30.052 30.300 -0.079 0.000 0.846 179 R HN 0.522 nan 8.270 nan 0.000 0.431 180 E N -0.223 119.959 120.200 -0.029 0.000 2.077 180 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 180 E C 1.922 178.529 176.600 0.013 0.000 0.989 180 E CA 1.429 57.820 56.400 -0.015 0.000 0.800 180 E CB -0.048 29.643 29.700 -0.015 0.000 0.746 180 E HN 0.365 nan 8.360 nan 0.000 0.452 181 E N 1.177 121.412 120.200 0.058 0.000 2.058 181 E HA -0.187 4.162 4.350 -0.000 0.000 0.194 181 E C 1.840 178.562 176.600 0.203 0.000 0.997 181 E CA 1.267 57.777 56.400 0.183 0.000 0.801 181 E CB -0.151 29.648 29.700 0.165 0.000 0.746 181 E HN 0.245 nan 8.360 nan 0.000 0.450 182 I N 0.157 120.808 120.570 0.135 0.000 2.286 182 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 182 I C 2.345 178.515 176.117 0.089 0.000 1.104 182 I CA 1.098 62.486 61.300 0.146 0.000 1.397 182 I CB -0.275 37.799 38.000 0.122 0.000 1.072 182 I HN 0.072 nan 8.210 nan 0.000 0.417 183 K N 0.821 121.243 120.400 0.036 0.000 2.103 183 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 183 K C 2.165 178.744 176.600 -0.035 0.000 1.048 183 K CA 1.393 57.685 56.287 0.008 0.000 0.930 183 K CB -0.110 32.386 32.500 -0.007 0.000 0.716 183 K HN 0.231 nan 8.250 nan 0.000 0.444 184 K N -0.135 120.201 120.400 -0.107 0.000 2.186 184 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 184 K C 1.326 177.703 176.600 -0.372 0.000 1.052 184 K CA 0.917 57.026 56.287 -0.296 0.000 0.965 184 K CB 0.300 32.502 32.500 -0.497 0.000 0.746 184 K HN 0.228 nan 8.250 nan 0.000 0.457 185 H N -1.100 118.014 119.070 0.074 0.000 2.827 185 H HA 0.128 4.684 4.556 -0.000 0.000 0.269 185 H C -0.073 175.309 175.328 0.090 0.000 1.031 185 H CA -0.025 56.070 56.048 0.079 0.000 1.202 185 H CB 0.903 30.724 29.762 0.098 0.000 1.511 185 H HN 0.012 nan 8.280 nan 0.000 0.517 186 S N 1.609 117.424 115.700 0.192 0.000 2.475 186 S HA 0.140 4.610 4.470 -0.000 0.000 0.281 186 S C 1.533 176.218 174.600 0.142 0.000 1.198 186 S CA -0.103 58.205 58.200 0.180 0.000 1.063 186 S CB 0.994 64.310 63.200 0.194 0.000 0.972 186 S HN 0.409 nan 8.310 nan 0.000 0.486 187 S N 3.990 119.776 115.700 0.145 0.000 2.383 187 S HA -0.182 4.288 4.470 -0.000 0.000 0.227 187 S C 1.695 176.387 174.600 0.153 0.000 1.026 187 S CA 1.415 59.690 58.200 0.125 0.000 0.981 187 S CB -0.839 62.430 63.200 0.114 0.000 0.818 187 S HN 0.929 nan 8.310 nan 0.000 0.472 188 H N 2.126 121.241 119.070 0.074 0.000 2.389 188 H HA 0.315 4.870 4.556 -0.000 0.000 0.299 188 H C 2.205 177.579 175.328 0.076 0.000 1.081 188 H CA 1.216 57.305 56.048 0.068 0.000 1.345 188 H CB -0.764 29.036 29.762 0.064 0.000 1.393 188 H HN 0.478 nan 8.280 nan 0.000 0.520 189 A N 0.662 123.529 122.820 0.078 0.000 1.902 189 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 189 A C 2.315 179.901 177.584 0.003 0.000 1.181 189 A CA 1.783 53.834 52.037 0.025 0.000 0.623 189 A CB -0.530 18.517 19.000 0.078 0.000 0.818 189 A HN 0.470 nan 8.150 nan 0.000 0.443 190 K N -0.498 119.917 120.400 0.025 0.000 2.057 190 K HA -0.158 4.161 4.320 -0.000 0.000 0.207 190 K C 2.345 178.950 176.600 0.008 0.000 1.049 190 K CA 1.422 57.720 56.287 0.018 0.000 0.931 190 K CB -0.189 32.328 32.500 0.029 0.000 0.714 190 K HN 0.448 nan 8.250 nan 0.000 0.440 191 R N 0.677 121.174 120.500 -0.004 0.000 2.073 191 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 191 R C 2.301 178.595 176.300 -0.011 0.000 1.134 191 R CA 1.436 57.532 56.100 -0.006 0.000 0.952 191 R CB -0.282 30.019 30.300 0.002 0.000 0.850 191 R HN 0.209 nan 8.270 nan 0.000 0.433 192 L N 0.449 121.622 121.223 -0.083 0.000 2.042 192 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 192 L C 2.497 179.446 176.870 0.132 0.000 1.076 192 L CA 1.353 56.222 54.840 0.049 0.000 0.749 192 L CB -0.404 41.624 42.059 -0.052 0.000 0.893 192 L HN 0.280 nan 8.230 nan 0.000 0.432 193 I N -0.190 120.414 120.570 0.055 0.000 2.208 193 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 193 I C 2.792 178.913 176.117 0.008 0.000 1.097 193 I CA 1.648 62.970 61.300 0.036 0.000 1.363 193 I CB -0.354 37.657 38.000 0.018 0.000 1.051 193 I HN 0.373 nan 8.210 nan 0.000 0.413 194 S N 0.971 116.677 115.700 0.011 0.000 2.442 194 S HA -0.087 4.383 4.470 -0.000 0.000 0.236 194 S C 1.730 176.316 174.600 -0.024 0.000 1.007 194 S CA 0.881 59.078 58.200 -0.004 0.000 0.965 194 S CB -0.548 62.657 63.200 0.007 0.000 0.773 194 S HN 0.478 nan 8.310 nan 0.000 0.504 195 L N 0.805 122.021 121.223 -0.011 0.000 2.628 195 L HA 0.370 4.710 4.340 -0.000 0.000 0.229 195 L C 1.640 178.295 176.870 -0.359 0.000 1.137 195 L CA 0.283 55.071 54.840 -0.086 0.000 0.909 195 L CB -0.278 41.843 42.059 0.102 0.000 1.137 195 L HN 0.594 nan 8.230 nan 0.000 0.470 196 G N -0.445 108.196 108.800 -0.265 0.000 2.132 196 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.234 196 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.234 196 G C 0.162 174.832 174.900 -0.385 0.000 0.989 196 G CA -0.290 44.612 45.100 -0.331 0.000 0.676 196 G HN 0.261 nan 8.290 nan 0.000 0.522 197 F N 0.752 120.695 119.950 -0.012 0.000 2.730 197 F HA 0.352 4.879 4.527 -0.000 0.000 0.295 197 F C 1.713 177.516 175.800 0.004 0.000 1.143 197 F CA 0.070 58.068 58.000 -0.004 0.000 1.367 197 F CB 0.413 39.407 39.000 -0.010 0.000 0.970 197 F HN 0.385 nan 8.300 nan 0.000 0.514 198 E N 0.781 121.053 120.200 0.120 0.000 2.160 198 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 198 E C 1.591 178.253 176.600 0.104 0.000 0.991 198 E CA 1.558 58.012 56.400 0.089 0.000 0.810 198 E CB -0.084 29.641 29.700 0.041 0.000 0.742 198 E HN 0.550 nan 8.360 nan 0.000 0.466 199 N N 0.117 118.883 118.700 0.111 0.000 2.223 199 N HA -0.155 4.584 4.740 -0.000 0.000 0.185 199 N C 1.242 176.852 175.510 0.168 0.000 1.016 199 N CA 1.051 54.172 53.050 0.117 0.000 0.863 199 N CB -0.023 38.519 38.487 0.092 0.000 0.983 199 N HN 0.159 nan 8.380 nan 0.000 0.429 200 D N 1.000 121.517 120.400 0.195 0.000 2.144 200 D HA -0.064 4.576 4.640 -0.000 0.000 0.199 200 D C 1.905 178.330 176.300 0.207 0.000 0.984 200 D CA 0.679 54.802 54.000 0.205 0.000 0.834 200 D CB -0.129 40.763 40.800 0.154 0.000 0.955 200 D HN 0.298 nan 8.370 nan 0.000 0.465 201 I N 0.881 121.543 120.570 0.153 0.000 2.226 201 I HA -0.223 3.946 4.170 -0.000 0.000 0.245 201 I C 2.129 178.305 176.117 0.099 0.000 1.100 201 I CA 1.103 62.473 61.300 0.117 0.000 1.374 201 I CB -0.258 37.791 38.000 0.082 0.000 1.057 201 I HN 0.011 nan 8.210 nan 0.000 0.413 202 E N 0.473 120.736 120.200 0.106 0.000 2.072 202 E HA -0.231 4.118 4.350 -0.000 0.000 0.191 202 E C 2.069 178.731 176.600 0.105 0.000 0.985 202 E CA 1.299 57.745 56.400 0.076 0.000 0.801 202 E CB -0.183 29.564 29.700 0.078 0.000 0.750 202 E HN 0.410 nan 8.360 nan 0.000 0.452 203 F N 1.097 121.068 119.950 0.035 0.000 2.113 203 F HA -0.193 4.334 4.527 -0.000 0.000 0.297 203 F C 2.142 177.977 175.800 0.059 0.000 1.103 203 F CA 1.129 59.155 58.000 0.044 0.000 1.248 203 F CB -0.312 38.731 39.000 0.071 0.000 0.999 203 F HN -0.001 nan 8.300 nan 0.000 0.475 204 C N 0.234 119.648 119.300 0.190 0.000 2.419 204 C HA -0.111 4.349 4.460 -0.000 0.000 0.283 204 C C 2.401 177.447 174.990 0.094 0.000 1.373 204 C CA 1.623 60.722 59.018 0.135 0.000 1.781 204 C CB -1.902 25.971 27.740 0.221 0.000 1.886 204 C HN 0.698 nan 8.230 nan 0.000 0.520 205 T N -3.579 110.955 114.554 -0.033 0.000 3.105 205 T HA 0.055 4.405 4.350 -0.000 0.000 0.253 205 T C 0.386 174.948 174.700 -0.230 0.000 1.047 205 T CA 0.186 62.137 62.100 -0.249 0.000 0.944 205 T CB -0.293 68.370 68.868 -0.342 0.000 1.016 205 T HN 0.324 nan 8.240 nan 0.000 0.544 206 T N 3.511 117.960 114.554 -0.176 0.000 2.723 206 T HA 0.239 4.589 4.350 -0.000 0.000 0.297 206 T C 0.028 174.636 174.700 -0.152 0.000 0.925 206 T CA -0.317 61.673 62.100 -0.184 0.000 1.030 206 T CB 0.703 69.424 68.868 -0.245 0.000 0.905 206 T HN 0.427 nan 8.240 nan 0.000 0.502 207 E N 2.741 122.895 120.200 -0.077 0.000 2.373 207 E HA 0.049 4.399 4.350 -0.000 0.000 0.267 207 E C -0.040 176.516 176.600 -0.074 0.000 1.032 207 E CA -0.385 56.008 56.400 -0.012 0.000 0.889 207 E CB 0.343 30.070 29.700 0.044 0.000 0.984 207 E HN 0.564 nan 8.360 nan 0.000 0.425 208 D N 2.235 122.599 120.400 -0.061 0.000 2.708 208 D HA -0.222 4.418 4.640 -0.000 0.000 0.236 208 D C 0.538 176.732 176.300 -0.178 0.000 1.146 208 D CA 0.576 54.528 54.000 -0.081 0.000 0.662 208 D CB -1.053 39.723 40.800 -0.040 0.000 1.059 208 D HN 0.492 nan 8.370 nan 0.000 0.428 209 L N -1.576 119.434 121.223 -0.355 0.000 2.395 209 L HA 0.026 4.366 4.340 -0.000 0.000 0.218 209 L C 0.675 177.078 176.870 -0.779 0.000 1.130 209 L CA 0.880 55.339 54.840 -0.634 0.000 0.826 209 L CB 0.017 41.486 42.059 -0.984 0.000 0.941 209 L HN -0.018 nan 8.230 nan 0.000 0.451 210 F N -0.895 119.035 119.950 -0.034 0.000 2.588 210 F HA 0.286 4.812 4.527 -0.000 0.000 0.314 210 F C 0.611 176.397 175.800 -0.022 0.000 1.069 210 F CA -1.404 56.585 58.000 -0.017 0.000 0.931 210 F CB 1.264 40.254 39.000 -0.016 0.000 1.260 210 F HN -0.196 nan 8.300 nan 0.000 0.465 211 K N -1.061 119.453 120.400 0.190 0.000 2.618 211 K HA 0.277 4.596 4.320 -0.000 0.000 0.207 211 K C -0.315 176.322 176.600 0.062 0.000 1.058 211 K CA -0.268 56.074 56.287 0.092 0.000 1.086 211 K CB 0.276 32.816 32.500 0.066 0.000 0.827 211 K HN 0.635 nan 8.250 nan 0.000 0.481 212 T N -1.784 112.807 114.554 0.061 0.000 2.927 212 T HA 0.469 4.819 4.350 -0.000 0.000 0.281 212 T C 0.010 174.678 174.700 -0.055 0.000 0.998 212 T CA -0.699 61.396 62.100 -0.009 0.000 1.019 212 T CB 1.856 70.696 68.868 -0.047 0.000 1.061 212 T HN -0.053 nan 8.240 nan 0.000 0.518 213 V N 2.828 122.681 119.914 -0.103 0.000 2.443 213 V HA 0.337 4.457 4.120 -0.000 0.000 0.272 213 V C -2.572 173.417 176.094 -0.175 0.000 1.002 213 V CA -1.665 60.527 62.300 -0.180 0.000 0.840 213 V CB 0.773 32.412 31.823 -0.308 0.000 1.042 213 V HN 0.812 nan 8.190 nan 0.000 0.446 214 P HA 0.350 nan 4.420 nan 0.000 0.265 214 P C -0.404 176.927 177.300 0.052 0.000 1.193 214 P CA 0.411 63.480 63.100 -0.051 0.000 0.765 214 P CB 0.810 32.423 31.700 -0.146 0.000 0.823 215 A N 3.364 126.256 122.820 0.121 0.000 2.365 215 A HA 0.569 4.889 4.320 -0.000 0.000 0.318 215 A C -1.098 176.540 177.584 0.090 0.000 1.091 215 A CA -0.703 51.394 52.037 0.101 0.000 0.763 215 A CB 0.747 19.743 19.000 -0.007 0.000 1.248 215 A HN 0.525 nan 8.150 nan 0.000 0.442 216 L N 3.139 124.308 121.223 -0.089 0.000 2.278 216 L HA 0.561 4.900 4.340 -0.000 0.000 0.287 216 L C -0.901 175.832 176.870 -0.229 0.000 1.072 216 L CA 0.230 54.794 54.840 -0.460 0.000 0.819 216 L CB 0.956 42.599 42.059 -0.694 0.000 1.176 216 L HN 0.370 nan 8.230 nan 0.000 0.435 217 V N 5.638 125.438 119.914 -0.191 0.000 2.409 217 V HA 0.343 4.463 4.120 -0.000 0.000 0.290 217 V C 0.244 176.269 176.094 -0.115 0.000 1.017 217 V CA -0.802 61.431 62.300 -0.113 0.000 0.841 217 V CB 1.022 32.806 31.823 -0.065 0.000 1.003 217 V HN 0.905 nan 8.190 nan 0.000 0.426 218 N N 3.930 122.569 118.700 -0.103 0.000 2.727 218 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 218 N C 1.075 176.521 175.510 -0.108 0.000 1.048 218 N CA 0.624 53.622 53.050 -0.087 0.000 0.714 218 N CB -0.721 37.729 38.487 -0.061 0.000 0.959 218 N HN 1.405 nan 8.380 nan 0.000 0.544 219 G N -2.152 106.553 108.800 -0.158 0.000 2.148 219 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.254 219 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.254 219 G C -0.042 174.741 174.900 -0.195 0.000 0.981 219 G CA 0.361 45.355 45.100 -0.176 0.000 0.670 219 G HN 0.490 nan 8.290 nan 0.000 0.528 220 V N 0.460 120.249 119.914 -0.208 0.000 2.531 220 V HA 0.643 4.763 4.120 -0.000 0.000 0.301 220 V C -0.134 175.854 176.094 -0.176 0.000 1.034 220 V CA -1.154 61.060 62.300 -0.144 0.000 0.865 220 V CB 1.533 33.317 31.823 -0.065 0.000 0.995 220 V HN 0.178 nan 8.190 nan 0.000 0.424 221 F N 5.971 125.894 119.950 -0.044 0.000 2.438 221 F HA 0.638 5.165 4.527 -0.000 0.000 0.356 221 F C 0.497 176.263 175.800 -0.058 0.000 1.099 221 F CA -0.109 57.858 58.000 -0.056 0.000 1.185 221 F CB 0.736 39.696 39.000 -0.067 0.000 1.115 221 F HN 0.473 nan 8.300 nan 0.000 0.526 222 I N 0.824 121.473 120.570 0.132 0.000 3.354 222 I HA 0.618 4.787 4.170 -0.000 0.000 0.316 222 I C -1.684 174.449 176.117 0.026 0.000 1.182 222 I CA -1.292 60.039 61.300 0.052 0.000 0.942 222 I CB 2.379 40.388 38.000 0.016 0.000 1.299 222 I HN 0.188 nan 8.210 nan 0.000 0.473 223 L N 2.078 123.300 121.223 -0.001 0.000 2.307 223 L HA 0.622 4.962 4.340 -0.000 0.000 0.284 223 L C -0.604 176.259 176.870 -0.010 0.000 1.023 223 L CA -0.533 54.297 54.840 -0.017 0.000 0.810 223 L CB 1.619 43.662 42.059 -0.026 0.000 1.231 223 L HN 0.720 nan 8.230 nan 0.000 0.423 224 K N 1.342 121.735 120.400 -0.013 0.000 2.533 224 K HA 0.510 4.829 4.320 -0.000 0.000 0.272 224 K C -1.074 175.530 176.600 0.006 0.000 0.985 224 K CA -0.971 55.315 56.287 -0.001 0.000 0.876 224 K CB 2.424 34.925 32.500 0.001 0.000 1.452 224 K HN 0.427 nan 8.250 nan 0.000 0.439 225 E N 0.000 120.210 120.200 0.016 0.000 2.725 225 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 225 E CA 0.000 56.416 56.400 0.027 0.000 0.976 225 E CB 0.000 29.714 29.700 0.023 0.000 0.812 225 E HN 0.000 nan 8.360 nan 0.000 0.440