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 2zri_1_A DATA FIRST_RESID 5 DATA SEQUENCE APDREKALEL AMAQIDKNFG KGSVMRLGEE VRQPISVIPT GSISLDVALG DATA SEQUENCE IGGLPRGRVI EIYGPESSGK TTVALHAVAN AQAAGGIAAF IDAEHALDPE DATA SEQUENCE YAKKLGVDTD SLLVSQPDTG EQALEIADML VRSGALDIIV IDSVAALVPR DATA SEQUENCE AEIEGEMGDS HVGLQARLMS QALRKMTGAL NNSGTTAIFI NALREKXXXX DATA SEQUENCE XXXXXTTTGG KALKFYASVR LDVRRIETLK DGTDAVGNRT RVKVVKNKVS DATA SEQUENCE PPFKQAEFDI LYGQGISREG SLIDMGVEHG FIRKSGSWFT YEGEQLGQGK DATA SEQUENCE ENARKFLLEN TDVANEIEKK IKEKLG 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.587 177.584 0.005 0.000 1.274 5 A CA 0.000 52.039 52.037 0.004 0.000 0.836 5 A CB 0.000 19.002 19.000 0.004 0.000 0.831 6 P HA 0.664 nan 4.420 nan 0.000 0.295 6 P C -1.938 175.365 177.300 0.006 0.000 1.354 6 P CA 0.335 63.438 63.100 0.006 0.000 0.814 6 P CB 1.527 33.231 31.700 0.006 0.000 0.935 7 D N 2.516 122.920 120.400 0.007 0.000 2.420 7 D HA 0.150 4.788 4.640 -0.003 0.000 0.255 7 D C 1.188 177.493 176.300 0.008 0.000 1.185 7 D CA -0.597 53.407 54.000 0.007 0.000 0.904 7 D CB 1.095 41.899 40.800 0.006 0.000 1.102 7 D HN 0.131 nan 8.370 nan 0.000 0.534 8 R N 1.850 122.355 120.500 0.009 0.000 2.154 8 R HA -0.238 4.101 4.340 -0.003 0.000 0.236 8 R C 1.298 177.605 176.300 0.011 0.000 1.121 8 R CA 1.594 57.701 56.100 0.011 0.000 0.915 8 R CB -0.251 30.055 30.300 0.011 0.000 0.856 8 R HN 0.359 nan 8.270 nan 0.000 0.431 9 E N 0.333 120.540 120.200 0.011 0.000 2.273 9 E HA -0.213 4.135 4.350 -0.003 0.000 0.198 9 E C 2.160 178.766 176.600 0.011 0.000 1.002 9 E CA 2.287 58.694 56.400 0.012 0.000 0.828 9 E CB 0.009 29.716 29.700 0.011 0.000 0.747 9 E HN 0.439 nan 8.360 nan 0.000 0.491 10 K N -0.565 119.840 120.400 0.009 0.000 2.242 10 K HA 0.349 4.668 4.320 -0.003 0.000 0.200 10 K C 2.069 178.674 176.600 0.008 0.000 1.050 10 K CA 0.844 57.135 56.287 0.008 0.000 0.981 10 K CB -0.528 31.976 32.500 0.007 0.000 0.795 10 K HN 0.215 nan 8.250 nan 0.000 0.477 11 A N 0.357 123.182 122.820 0.009 0.000 2.016 11 A HA 0.217 4.535 4.320 -0.003 0.000 0.217 11 A C 2.248 179.839 177.584 0.012 0.000 1.162 11 A CA 1.392 53.435 52.037 0.009 0.000 0.662 11 A CB -0.225 18.780 19.000 0.009 0.000 0.812 11 A HN 0.424 nan 8.150 nan 0.000 0.450 12 L N -0.180 121.051 121.223 0.013 0.000 2.072 12 L HA -0.045 4.293 4.340 -0.003 0.000 0.205 12 L C 2.118 178.998 176.870 0.017 0.000 1.079 12 L CA 2.010 56.860 54.840 0.017 0.000 0.752 12 L CB -0.615 41.454 42.059 0.018 0.000 0.906 12 L HN 0.317 nan 8.230 nan 0.000 0.436 13 E N 0.023 120.232 120.200 0.014 0.000 2.038 13 E HA -0.278 4.070 4.350 -0.003 0.000 0.195 13 E C 2.292 178.897 176.600 0.009 0.000 1.000 13 E CA 1.724 58.131 56.400 0.012 0.000 0.803 13 E CB -0.883 28.823 29.700 0.010 0.000 0.750 13 E HN 0.571 nan 8.360 nan 0.000 0.448 14 L N 0.599 121.826 121.223 0.007 0.000 2.043 14 L HA -0.243 4.096 4.340 -0.003 0.000 0.212 14 L C 2.319 179.191 176.870 0.003 0.000 1.075 14 L CA 1.818 56.660 54.840 0.003 0.000 0.752 14 L CB -0.272 41.789 42.059 0.002 0.000 0.891 14 L HN 0.090 nan 8.230 nan 0.000 0.432 15 A N -0.169 122.657 122.820 0.009 0.000 1.841 15 A HA -0.252 4.066 4.320 -0.003 0.000 0.214 15 A C 2.223 179.818 177.584 0.019 0.000 1.195 15 A CA 1.959 54.004 52.037 0.015 0.000 0.611 15 A CB -0.621 18.392 19.000 0.022 0.000 0.835 15 A HN 0.492 nan 8.150 nan 0.000 0.443 16 M N -0.358 119.256 119.600 0.023 0.000 2.088 16 M HA -0.282 4.196 4.480 -0.003 0.000 0.256 16 M C 2.557 178.868 176.300 0.019 0.000 1.071 16 M CA 1.834 57.151 55.300 0.029 0.000 1.097 16 M CB -0.688 31.928 32.600 0.027 0.000 1.315 16 M HN 0.515 nan 8.290 nan 0.000 0.406 17 A N -0.236 122.588 122.820 0.007 0.000 1.873 17 A HA -0.285 4.033 4.320 -0.003 0.000 0.218 17 A C 1.990 179.560 177.584 -0.024 0.000 1.193 17 A CA 2.248 54.282 52.037 -0.005 0.000 0.629 17 A CB -0.903 18.093 19.000 -0.007 0.000 0.826 17 A HN 0.504 nan 8.150 nan 0.000 0.447 18 Q N 0.180 119.963 119.800 -0.029 0.000 2.030 18 Q HA -0.151 4.187 4.340 -0.003 0.000 0.204 18 Q C 1.823 177.764 176.000 -0.099 0.000 0.986 18 Q CA 2.145 57.911 55.803 -0.061 0.000 0.843 18 Q CB -0.566 28.145 28.738 -0.044 0.000 0.904 18 Q HN 0.701 nan 8.270 nan 0.000 0.420 19 I N 0.605 121.154 120.570 -0.034 0.000 2.145 19 I HA -0.323 3.846 4.170 -0.003 0.000 0.244 19 I C 1.834 177.951 176.117 -0.000 0.000 1.075 19 I CA 1.703 63.016 61.300 0.022 0.000 1.332 19 I CB -0.511 37.566 38.000 0.128 0.000 1.033 19 I HN 0.276 nan 8.210 nan 0.000 0.410 20 D N 0.672 121.077 120.400 0.009 0.000 2.144 20 D HA -0.185 4.453 4.640 -0.003 0.000 0.200 20 D C 2.117 178.390 176.300 -0.045 0.000 0.978 20 D CA 1.143 55.153 54.000 0.017 0.000 0.833 20 D CB -0.056 40.755 40.800 0.018 0.000 0.961 20 D HN 0.319 nan 8.370 nan 0.000 0.470 21 K N 0.548 120.893 120.400 -0.092 0.000 2.097 21 K HA -0.078 4.240 4.320 -0.003 0.000 0.205 21 K C 1.620 178.098 176.600 -0.204 0.000 1.050 21 K CA 0.965 57.184 56.287 -0.113 0.000 0.938 21 K CB 0.191 32.633 32.500 -0.096 0.000 0.718 21 K HN -0.047 nan 8.250 nan 0.000 0.442 22 N N -0.448 118.009 118.700 -0.404 0.000 2.354 22 N HA -0.063 4.675 4.740 -0.003 0.000 0.179 22 N C 0.576 175.619 175.510 -0.777 0.000 1.021 22 N CA 1.010 53.630 53.050 -0.716 0.000 0.887 22 N CB 0.168 37.946 38.487 -1.182 0.000 0.974 22 N HN 0.215 nan 8.380 nan 0.000 0.437 23 F N -0.572 119.381 119.950 0.005 0.000 2.746 23 F HA 0.425 4.951 4.527 -0.002 0.000 0.320 23 F C 1.080 176.885 175.800 0.009 0.000 1.097 23 F CA -0.341 57.663 58.000 0.006 0.000 1.195 23 F CB 0.304 39.307 39.000 0.005 0.000 1.056 23 F HN -0.132 nan 8.300 nan 0.000 0.562 24 G N 0.789 109.648 108.800 0.098 0.000 2.784 24 G HA2 0.311 4.269 3.960 -0.003 0.000 0.686 24 G HA3 0.311 4.269 3.960 -0.003 0.000 0.686 24 G C -0.262 174.678 174.900 0.067 0.000 1.156 24 G CA -0.772 44.372 45.100 0.074 0.000 0.757 24 G HN 0.385 nan 8.290 nan 0.000 0.642 25 K N -0.015 120.410 120.400 0.041 0.000 2.473 25 K HA 0.603 4.921 4.320 -0.003 0.000 0.277 25 K C 2.098 178.721 176.600 0.037 0.000 1.052 25 K CA 1.692 57.998 56.287 0.033 0.000 1.114 25 K CB 0.103 32.617 32.500 0.022 0.000 0.869 25 K HN 2.793 nan 8.250 nan 0.000 0.481 26 G N 0.675 109.497 108.800 0.036 0.000 2.184 26 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.206 26 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.206 26 G C 1.542 176.465 174.900 0.039 0.000 0.995 26 G CA 1.140 46.256 45.100 0.027 0.000 0.651 26 G HN 1.397 nan 8.290 nan 0.000 0.511 27 S N -1.231 114.514 115.700 0.075 0.000 2.380 27 S HA 0.114 4.583 4.470 -0.003 0.000 0.229 27 S C 1.123 175.765 174.600 0.069 0.000 1.043 27 S CA 2.216 60.478 58.200 0.104 0.000 1.038 27 S CB -0.075 63.253 63.200 0.214 0.000 0.872 27 S HN 1.718 nan 8.310 nan 0.000 0.456 28 V N 1.442 121.393 119.914 0.062 0.000 3.012 28 V HA 0.723 4.841 4.120 -0.003 0.000 0.307 28 V C -1.671 174.443 176.094 0.033 0.000 1.166 28 V CA -0.798 61.530 62.300 0.046 0.000 0.974 28 V CB 1.968 33.827 31.823 0.061 0.000 1.040 28 V HN 0.553 nan 8.190 nan 0.000 0.428 29 M N 4.402 124.018 119.600 0.025 0.000 2.389 29 M HA 0.623 5.101 4.480 -0.003 0.000 0.291 29 M C -0.990 175.325 176.300 0.026 0.000 1.128 29 M CA -0.761 54.552 55.300 0.021 0.000 0.942 29 M CB 1.823 34.428 32.600 0.008 0.000 1.783 29 M HN 0.520 nan 8.290 nan 0.000 0.501 30 R N 1.570 122.087 120.500 0.028 0.000 2.756 30 R HA 0.202 4.540 4.340 -0.003 0.000 0.264 30 R C 0.668 176.990 176.300 0.036 0.000 1.026 30 R CA 0.024 56.145 56.100 0.035 0.000 1.121 30 R CB 0.557 30.876 30.300 0.031 0.000 0.999 30 R HN 0.756 nan 8.270 nan 0.000 0.449 31 L N 0.849 122.103 121.223 0.051 0.000 2.131 31 L HA 0.003 4.341 4.340 -0.003 0.000 0.206 31 L C 1.626 178.527 176.870 0.051 0.000 1.087 31 L CA 1.173 56.050 54.840 0.061 0.000 0.767 31 L CB -0.124 41.996 42.059 0.101 0.000 0.917 31 L HN 0.808 nan 8.230 nan 0.000 0.441 32 G N 0.147 108.974 108.800 0.045 0.000 3.943 32 G HA2 0.188 4.146 3.960 -0.003 0.000 0.275 32 G HA3 0.188 4.146 3.960 -0.003 0.000 0.275 32 G C -0.316 174.604 174.900 0.033 0.000 1.234 32 G CA -0.166 44.959 45.100 0.041 0.000 1.522 32 G HN 0.047 nan 8.290 nan 0.000 0.636 33 E N 0.895 121.112 120.200 0.029 0.000 2.204 33 E HA 0.351 4.699 4.350 -0.003 0.000 0.276 33 E C -0.007 176.606 176.600 0.021 0.000 0.974 33 E CA -0.601 55.813 56.400 0.023 0.000 0.815 33 E CB 0.932 30.643 29.700 0.020 0.000 1.119 33 E HN 0.274 nan 8.360 nan 0.000 0.393 34 E N 2.092 122.304 120.200 0.020 0.000 2.231 34 E HA 0.289 4.637 4.350 -0.003 0.000 0.277 34 E C -0.891 175.717 176.600 0.014 0.000 0.999 34 E CA -0.841 55.571 56.400 0.019 0.000 0.827 34 E CB 2.188 31.901 29.700 0.022 0.000 1.101 34 E HN 0.245 nan 8.360 nan 0.000 0.393 35 V N 3.369 123.290 119.914 0.012 0.000 2.313 35 V HA 0.262 4.381 4.120 -0.003 0.000 0.278 35 V C 1.269 177.368 176.094 0.007 0.000 1.017 35 V CA 0.305 62.610 62.300 0.008 0.000 0.823 35 V CB 0.646 32.472 31.823 0.006 0.000 1.010 35 V HN 0.882 nan 8.190 nan 0.000 0.443 36 R N 5.031 125.535 120.500 0.007 0.000 2.094 36 R HA -0.103 4.235 4.340 -0.003 0.000 0.239 36 R C 1.115 177.418 176.300 0.004 0.000 1.137 36 R CA 1.791 57.894 56.100 0.006 0.000 0.943 36 R CB -1.132 29.172 30.300 0.006 0.000 0.850 36 R HN 0.907 nan 8.270 nan 0.000 0.433 37 Q N 1.432 121.234 119.800 0.004 0.000 2.264 37 Q HA 0.047 4.386 4.340 -0.003 0.000 0.296 37 Q C -1.905 174.097 176.000 0.002 0.000 1.103 37 Q CA -0.925 54.880 55.803 0.004 0.000 0.967 37 Q CB 0.703 29.444 28.738 0.005 0.000 1.090 37 Q HN 0.441 nan 8.270 nan 0.000 0.379 38 P HA 0.075 nan 4.420 nan 0.000 0.252 38 P C 1.295 178.594 177.300 -0.001 0.000 1.218 38 P CA 1.127 64.226 63.100 -0.002 0.000 0.807 38 P CB -0.171 31.527 31.700 -0.003 0.000 1.072 39 I N -1.035 119.536 120.570 0.001 0.000 4.913 39 I HA -0.202 3.967 4.170 -0.003 0.000 0.039 39 I C 0.286 176.403 176.117 0.000 0.000 0.640 39 I CA 1.201 62.503 61.300 0.003 0.000 0.207 39 I CB -2.512 35.490 38.000 0.004 0.000 0.338 39 I HN 0.545 nan 8.210 nan 0.000 0.151 40 S N 0.000 115.700 115.700 -0.001 0.000 2.586 40 S HA 0.853 5.321 4.470 -0.003 0.000 0.296 40 S C -0.826 173.772 174.600 -0.003 0.000 1.120 40 S CA 0.458 58.656 58.200 -0.003 0.000 0.927 40 S CB 0.531 63.730 63.200 -0.002 0.000 1.114 40 S HN 2.725 nan 8.310 nan 0.000 0.453 41 V N -0.331 119.579 119.914 -0.007 0.000 3.156 41 V HA 0.788 4.906 4.120 -0.003 0.000 0.311 41 V C -0.804 175.283 176.094 -0.011 0.000 1.208 41 V CA -1.377 60.918 62.300 -0.007 0.000 1.063 41 V CB 1.587 33.404 31.823 -0.010 0.000 1.098 41 V HN 0.949 nan 8.190 nan 0.000 0.452 42 I N 1.600 122.164 120.570 -0.011 0.000 2.382 42 I HA 0.456 4.625 4.170 -0.003 0.000 0.285 42 I C -2.594 173.509 176.117 -0.023 0.000 1.007 42 I CA -2.057 59.235 61.300 -0.014 0.000 1.142 42 I CB 2.062 40.059 38.000 -0.006 0.000 1.289 42 I HN 0.445 nan 8.210 nan 0.000 0.453 43 P HA -0.076 nan 4.420 nan 0.000 0.262 43 P C 0.749 178.009 177.300 -0.067 0.000 1.182 43 P CA 0.386 63.450 63.100 -0.060 0.000 0.761 43 P CB 0.604 32.259 31.700 -0.075 0.000 0.795 44 T N 2.661 117.166 114.554 -0.081 0.000 3.148 44 T HA 0.139 4.487 4.350 -0.003 0.000 0.253 44 T C 1.458 176.047 174.700 -0.186 0.000 1.134 44 T CA 0.870 62.918 62.100 -0.088 0.000 1.051 44 T CB -1.285 67.540 68.868 -0.071 0.000 0.959 44 T HN 0.693 nan 8.240 nan 0.000 0.525 45 G N 0.777 109.427 108.800 -0.251 0.000 2.166 45 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.260 45 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.260 45 G C 0.293 174.877 174.900 -0.526 0.000 0.986 45 G CA 0.590 45.405 45.100 -0.476 0.000 0.683 45 G HN 0.938 nan 8.290 nan 0.000 0.527 46 S N -0.264 115.200 115.700 -0.393 0.000 2.395 46 S HA 0.558 5.027 4.470 -0.003 0.000 0.207 46 S C 1.724 176.217 174.600 -0.178 0.000 1.454 46 S CA -0.008 57.953 58.200 -0.398 0.000 1.211 46 S CB -0.029 62.794 63.200 -0.628 0.000 1.093 46 S HN 0.390 nan 8.310 nan 0.000 0.472 47 I N 2.681 123.161 120.570 -0.150 0.000 2.121 47 I HA -0.329 3.839 4.170 -0.003 0.000 0.243 47 I C 2.777 178.868 176.117 -0.043 0.000 1.047 47 I CA 2.047 63.288 61.300 -0.098 0.000 1.308 47 I CB -0.958 36.980 38.000 -0.104 0.000 1.015 47 I HN 0.756 nan 8.210 nan 0.000 0.410 48 S N 1.722 117.425 115.700 0.006 0.000 2.365 48 S HA -0.262 4.206 4.470 -0.003 0.000 0.221 48 S C 2.010 176.653 174.600 0.071 0.000 1.037 48 S CA 1.463 59.701 58.200 0.064 0.000 1.060 48 S CB -1.192 62.084 63.200 0.127 0.000 0.974 48 S HN 0.385 nan 8.310 nan 0.000 0.427 49 L N 2.705 123.994 121.223 0.110 0.000 2.089 49 L HA -0.172 4.166 4.340 -0.003 0.000 0.213 49 L C 1.842 178.733 176.870 0.036 0.000 1.079 49 L CA 2.108 57.011 54.840 0.104 0.000 0.758 49 L CB -1.200 40.947 42.059 0.148 0.000 0.891 49 L HN 0.242 nan 8.230 nan 0.000 0.433 50 D N -0.744 119.652 120.400 -0.006 0.000 2.092 50 D HA -0.164 4.474 4.640 -0.003 0.000 0.193 50 D C 2.240 178.535 176.300 -0.008 0.000 0.994 50 D CA 1.979 55.965 54.000 -0.022 0.000 0.828 50 D CB -0.226 40.544 40.800 -0.051 0.000 0.963 50 D HN 0.342 nan 8.370 nan 0.000 0.450 51 V N 1.733 121.645 119.914 -0.003 0.000 2.343 51 V HA -0.207 3.911 4.120 -0.003 0.000 0.247 51 V C 2.612 178.721 176.094 0.025 0.000 1.051 51 V CA 1.620 63.924 62.300 0.007 0.000 1.036 51 V CB -0.951 30.881 31.823 0.015 0.000 0.654 51 V HN 0.153 nan 8.190 nan 0.000 0.451 52 A N -0.045 122.797 122.820 0.038 0.000 2.032 52 A HA -0.181 4.137 4.320 -0.003 0.000 0.221 52 A C 2.182 179.783 177.584 0.028 0.000 1.165 52 A CA 1.918 53.982 52.037 0.045 0.000 0.645 52 A CB -0.550 18.487 19.000 0.062 0.000 0.807 52 A HN 0.557 nan 8.150 nan 0.000 0.453 53 L N -1.774 119.459 121.223 0.018 0.000 2.418 53 L HA 0.173 4.511 4.340 -0.003 0.000 0.218 53 L C 1.807 178.677 176.870 -0.000 0.000 1.125 53 L CA 0.566 55.410 54.840 0.006 0.000 0.835 53 L CB -0.249 41.812 42.059 0.003 0.000 0.953 53 L HN 0.564 nan 8.230 nan 0.000 0.454 54 G N 1.318 110.120 108.800 0.004 0.000 2.153 54 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.252 54 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.252 54 G C 0.728 175.628 174.900 -0.001 0.000 0.994 54 G CA 0.656 45.758 45.100 0.003 0.000 0.698 54 G HN 0.597 nan 8.290 nan 0.000 0.521 55 I N -5.214 115.353 120.570 -0.005 0.000 4.665 55 I HA 0.508 4.676 4.170 -0.003 0.000 0.360 55 I C 1.209 177.318 176.117 -0.012 0.000 1.259 55 I CA 0.310 61.606 61.300 -0.007 0.000 1.301 55 I CB 0.453 38.450 38.000 -0.005 0.000 1.746 55 I HN 1.301 nan 8.210 nan 0.000 0.598 56 G N 1.465 110.256 108.800 -0.016 0.000 2.246 56 G HA2 0.186 4.144 3.960 -0.003 0.000 0.273 56 G HA3 0.186 4.144 3.960 -0.003 0.000 0.273 56 G C 0.427 175.309 174.900 -0.029 0.000 1.055 56 G CA 0.213 45.297 45.100 -0.026 0.000 0.851 56 G HN 1.639 nan 8.290 nan 0.000 0.500 57 G N -1.787 107.000 108.800 -0.021 0.000 2.369 57 G HA2 0.405 4.363 3.960 -0.003 0.000 0.295 57 G HA3 0.405 4.363 3.960 -0.003 0.000 0.295 57 G C -0.497 174.398 174.900 -0.008 0.000 1.298 57 G CA -0.563 44.524 45.100 -0.021 0.000 0.940 57 G HN 0.991 nan 8.290 nan 0.000 0.536 58 L N 2.623 123.844 121.223 -0.004 0.000 2.360 58 L HA 0.328 4.666 4.340 -0.003 0.000 0.276 58 L C -1.324 175.550 176.870 0.007 0.000 1.121 58 L CA -1.433 53.411 54.840 0.007 0.000 0.845 58 L CB 0.958 43.024 42.059 0.012 0.000 1.143 58 L HN 0.402 nan 8.230 nan 0.000 0.452 59 P HA 0.060 nan 4.420 nan 0.000 0.269 59 P C -0.804 176.505 177.300 0.016 0.000 1.215 59 P CA -0.167 62.941 63.100 0.013 0.000 0.780 59 P CB 0.777 32.488 31.700 0.017 0.000 0.898 60 R N 0.435 120.943 120.500 0.013 0.000 2.486 60 R HA 0.473 4.811 4.340 -0.003 0.000 0.286 60 R C 1.122 177.435 176.300 0.021 0.000 0.999 60 R CA 0.262 56.370 56.100 0.014 0.000 0.993 60 R CB 0.578 30.883 30.300 0.008 0.000 1.084 60 R HN 0.851 nan 8.270 nan 0.000 0.487 61 G N 1.569 110.382 108.800 0.023 0.000 2.143 61 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.249 61 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.249 61 G C -0.079 174.848 174.900 0.046 0.000 0.981 61 G CA -0.109 45.009 45.100 0.030 0.000 0.665 61 G HN 0.381 nan 8.290 nan 0.000 0.528 62 R N -0.589 119.942 120.500 0.051 0.000 2.832 62 R HA 0.646 4.984 4.340 -0.003 0.000 0.271 62 R C -0.121 176.239 176.300 0.099 0.000 0.996 62 R CA -0.914 55.230 56.100 0.074 0.000 0.977 62 R CB 1.589 31.927 30.300 0.064 0.000 1.168 62 R HN 0.144 nan 8.270 nan 0.000 0.482 63 V N 3.881 123.880 119.914 0.142 0.000 2.408 63 V HA 0.193 4.311 4.120 -0.003 0.000 0.267 63 V C 0.220 176.434 176.094 0.199 0.000 1.047 63 V CA -0.260 62.172 62.300 0.219 0.000 0.937 63 V CB 0.662 32.639 31.823 0.256 0.000 0.999 63 V HN 0.425 nan 8.190 nan 0.000 0.472 64 I N 4.591 125.281 120.570 0.200 0.000 2.525 64 I HA 0.483 4.651 4.170 -0.003 0.000 0.301 64 I C 0.095 176.347 176.117 0.225 0.000 0.992 64 I CA -0.331 61.064 61.300 0.157 0.000 1.162 64 I CB 1.769 39.825 38.000 0.093 0.000 1.332 64 I HN 0.685 nan 8.210 nan 0.000 0.458 65 E N 6.034 126.343 120.200 0.182 0.000 2.224 65 E HA 0.524 4.873 4.350 -0.003 0.000 0.265 65 E C -1.621 175.071 176.600 0.152 0.000 0.878 65 E CA -0.473 56.056 56.400 0.213 0.000 0.759 65 E CB 1.416 31.242 29.700 0.210 0.000 1.164 65 E HN 0.511 nan 8.360 nan 0.000 0.414 66 I N 6.378 127.032 120.570 0.141 0.000 2.359 66 I HA 0.258 4.426 4.170 -0.003 0.000 0.284 66 I C -0.663 175.523 176.117 0.115 0.000 1.018 66 I CA -0.833 60.507 61.300 0.066 0.000 1.173 66 I CB 0.281 38.320 38.000 0.065 0.000 1.326 66 I HN 0.526 nan 8.210 nan 0.000 0.462 67 Y N 4.984 125.318 120.300 0.057 0.000 2.618 67 Y HA 0.979 5.529 4.550 0.000 0.000 0.326 67 Y C 0.262 176.184 175.900 0.037 0.000 1.168 67 Y CA -1.264 56.861 58.100 0.043 0.000 1.269 67 Y CB 1.138 39.615 38.460 0.028 0.000 1.388 67 Y HN 0.624 nan 8.280 nan 0.000 0.528 68 G N -0.268 108.742 108.800 0.351 0.000 2.326 68 G HA2 0.227 4.185 3.960 -0.003 0.000 0.413 68 G HA3 0.227 4.185 3.960 -0.003 0.000 0.413 68 G C -3.503 171.471 174.900 0.124 0.000 1.444 68 G CA -1.371 43.852 45.100 0.205 0.000 1.002 68 G HN 0.556 nan 8.290 nan 0.000 0.649 69 P HA 0.211 nan 4.420 nan 0.000 0.267 69 P C 0.230 177.554 177.300 0.040 0.000 1.200 69 P CA 0.024 63.155 63.100 0.052 0.000 0.772 69 P CB 0.556 32.279 31.700 0.038 0.000 0.855 70 E N 1.861 122.079 120.200 0.030 0.000 2.608 70 E HA -0.074 4.274 4.350 -0.003 0.000 0.259 70 E C -0.119 176.489 176.600 0.014 0.000 0.951 70 E CA 0.754 57.167 56.400 0.021 0.000 0.945 70 E CB -0.272 29.436 29.700 0.013 0.000 0.916 70 E HN 0.433 nan 8.360 nan 0.000 0.477 71 S N 1.106 116.812 115.700 0.010 0.000 3.228 71 S HA -0.261 4.207 4.470 -0.003 0.000 0.282 71 S C 1.141 175.748 174.600 0.011 0.000 1.286 71 S CA 0.984 59.185 58.200 0.002 0.000 1.066 71 S CB -1.897 61.300 63.200 -0.006 0.000 1.277 71 S HN 0.788 nan 8.310 nan 0.000 0.661 72 S N 0.717 116.428 115.700 0.019 0.000 2.368 72 S HA 0.305 4.773 4.470 -0.003 0.000 0.224 72 S C 1.701 176.320 174.600 0.031 0.000 1.029 72 S CA 1.408 59.616 58.200 0.013 0.000 0.988 72 S CB -0.219 62.989 63.200 0.014 0.000 0.838 72 S HN 2.066 nan 8.310 nan 0.000 0.462 73 G N 0.475 109.313 108.800 0.063 0.000 2.240 73 G HA2 -0.084 3.874 3.960 -0.003 0.000 0.181 73 G HA3 -0.084 3.874 3.960 -0.003 0.000 0.181 73 G C 0.540 175.528 174.900 0.147 0.000 1.028 73 G CA 0.098 45.272 45.100 0.124 0.000 0.760 73 G HN 0.427 nan 8.290 nan 0.000 0.508 74 K N 0.157 120.618 120.400 0.102 0.000 1.965 74 K HA -0.048 4.270 4.320 -0.003 0.000 0.214 74 K C 2.569 179.235 176.600 0.111 0.000 1.046 74 K CA 1.989 58.337 56.287 0.102 0.000 0.944 74 K CB -0.554 31.996 32.500 0.083 0.000 0.726 74 K HN 0.194 nan 8.250 nan 0.000 0.441 75 T N 1.150 115.764 114.554 0.102 0.000 2.565 75 T HA -0.248 4.100 4.350 -0.003 0.000 0.265 75 T C 1.990 176.760 174.700 0.116 0.000 1.082 75 T CA 2.421 64.592 62.100 0.118 0.000 1.173 75 T CB -0.796 68.132 68.868 0.100 0.000 0.864 75 T HN 0.339 nan 8.240 nan 0.000 0.425 76 T N 1.600 116.223 114.554 0.114 0.000 2.624 76 T HA -0.181 4.167 4.350 -0.003 0.000 0.266 76 T C 2.052 176.778 174.700 0.044 0.000 1.050 76 T CA 1.642 63.805 62.100 0.104 0.000 1.163 76 T CB -0.816 68.151 68.868 0.165 0.000 0.861 76 T HN 0.162 nan 8.240 nan 0.000 0.443 77 V N 1.359 121.348 119.914 0.125 0.000 2.295 77 V HA -0.185 3.933 4.120 -0.003 0.000 0.246 77 V C 2.843 178.999 176.094 0.104 0.000 1.049 77 V CA 1.797 64.174 62.300 0.129 0.000 1.024 77 V CB -1.219 30.682 31.823 0.130 0.000 0.648 77 V HN 0.588 nan 8.190 nan 0.000 0.447 78 A N -0.450 122.429 122.820 0.100 0.000 1.940 78 A HA -0.193 4.125 4.320 -0.003 0.000 0.219 78 A C 2.205 179.848 177.584 0.098 0.000 1.176 78 A CA 1.952 54.047 52.037 0.097 0.000 0.631 78 A CB -0.534 18.535 19.000 0.116 0.000 0.814 78 A HN 0.523 nan 8.150 nan 0.000 0.446 79 L N -2.070 119.199 121.223 0.078 0.000 2.027 79 L HA -0.178 4.161 4.340 -0.003 0.000 0.206 79 L C 2.547 179.415 176.870 -0.004 0.000 1.074 79 L CA 1.679 56.532 54.840 0.021 0.000 0.745 79 L CB -0.809 41.234 42.059 -0.027 0.000 0.898 79 L HN 0.512 nan 8.230 nan 0.000 0.433 80 H N -0.495 118.568 119.070 -0.012 0.000 2.319 80 H HA -0.220 4.335 4.556 -0.003 0.000 0.297 80 H C 2.309 177.610 175.328 -0.044 0.000 1.097 80 H CA 1.258 57.273 56.048 -0.055 0.000 1.285 80 H CB 0.031 29.739 29.762 -0.089 0.000 1.368 80 H HN 0.408 nan 8.280 nan 0.000 0.495 81 A N 0.359 123.245 122.820 0.110 0.000 1.859 81 A HA -0.241 4.077 4.320 -0.003 0.000 0.218 81 A C 2.626 180.233 177.584 0.038 0.000 1.209 81 A CA 2.217 54.285 52.037 0.050 0.000 0.639 81 A CB -1.163 17.862 19.000 0.042 0.000 0.835 81 A HN 0.240 nan 8.150 nan 0.000 0.450 82 V N -0.039 119.900 119.914 0.043 0.000 2.222 82 V HA -0.372 3.746 4.120 -0.003 0.000 0.252 82 V C 3.061 179.164 176.094 0.015 0.000 1.060 82 V CA 2.654 64.974 62.300 0.032 0.000 1.027 82 V CB -1.666 30.183 31.823 0.043 0.000 0.644 82 V HN 0.721 nan 8.190 nan 0.000 0.448 83 A N 0.305 123.131 122.820 0.011 0.000 1.884 83 A HA -0.339 3.980 4.320 -0.003 0.000 0.219 83 A C 2.073 179.658 177.584 0.001 0.000 1.197 83 A CA 2.570 54.607 52.037 0.001 0.000 0.637 83 A CB -0.890 18.115 19.000 0.008 0.000 0.827 83 A HN 0.650 nan 8.150 nan 0.000 0.450 84 N N 0.173 118.877 118.700 0.007 0.000 2.025 84 N HA -0.148 4.590 4.740 -0.003 0.000 0.194 84 N C 1.999 177.502 175.510 -0.012 0.000 1.044 84 N CA 1.829 54.871 53.050 -0.012 0.000 0.851 84 N CB -0.850 37.624 38.487 -0.022 0.000 1.036 84 N HN 0.481 nan 8.380 nan 0.000 0.422 85 A N 1.329 124.146 122.820 -0.005 0.000 1.927 85 A HA -0.242 4.076 4.320 -0.003 0.000 0.220 85 A C 2.149 179.729 177.584 -0.007 0.000 1.185 85 A CA 1.729 53.763 52.037 -0.005 0.000 0.639 85 A CB -0.730 18.270 19.000 0.001 0.000 0.820 85 A HN 0.447 nan 8.150 nan 0.000 0.451 86 Q N -1.129 118.667 119.800 -0.006 0.000 2.172 86 Q HA 0.001 4.339 4.340 -0.003 0.000 0.200 86 Q C 2.403 178.395 176.000 -0.013 0.000 0.964 86 Q CA 1.010 56.807 55.803 -0.009 0.000 0.855 86 Q CB -0.318 28.413 28.738 -0.011 0.000 0.918 86 Q HN 0.717 nan 8.270 nan 0.000 0.444 87 A N 1.191 124.002 122.820 -0.016 0.000 1.930 87 A HA -0.039 4.280 4.320 -0.003 0.000 0.217 87 A C 2.142 179.715 177.584 -0.018 0.000 1.175 87 A CA 1.354 53.380 52.037 -0.020 0.000 0.627 87 A CB -0.532 18.453 19.000 -0.024 0.000 0.815 87 A HN 0.349 nan 8.150 nan 0.000 0.443 88 A N -1.251 121.559 122.820 -0.017 0.000 2.258 88 A HA 0.386 4.704 4.320 -0.003 0.000 0.206 88 A C 1.679 179.256 177.584 -0.012 0.000 1.222 88 A CA 1.153 53.181 52.037 -0.015 0.000 0.822 88 A CB -1.373 17.618 19.000 -0.015 0.000 0.804 88 A HN 1.936 nan 8.150 nan 0.000 0.483 89 G N -1.875 106.918 108.800 -0.012 0.000 2.147 89 G HA2 -0.031 3.927 3.960 -0.003 0.000 0.244 89 G HA3 -0.031 3.927 3.960 -0.003 0.000 0.244 89 G C 0.565 175.460 174.900 -0.008 0.000 1.005 89 G CA 0.302 45.396 45.100 -0.010 0.000 0.713 89 G HN 1.412 nan 8.290 nan 0.000 0.515 90 G N -0.792 108.003 108.800 -0.007 0.000 2.425 90 G HA2 0.657 4.615 3.960 -0.003 0.000 0.302 90 G HA3 0.657 4.615 3.960 -0.003 0.000 0.302 90 G C 0.134 175.033 174.900 -0.003 0.000 1.159 90 G CA -0.935 44.162 45.100 -0.004 0.000 0.865 90 G HN 0.594 nan 8.290 nan 0.000 0.515 91 I N 0.934 121.504 120.570 -0.001 0.000 2.396 91 I HA 0.511 4.679 4.170 -0.003 0.000 0.292 91 I C 0.552 176.673 176.117 0.006 0.000 0.999 91 I CA -0.511 60.790 61.300 0.002 0.000 1.310 91 I CB 1.788 39.789 38.000 0.002 0.000 1.404 91 I HN 0.501 nan 8.210 nan 0.000 0.496 92 A N 4.843 127.671 122.820 0.013 0.000 2.365 92 A HA 0.897 5.215 4.320 -0.003 0.000 0.318 92 A C -0.745 176.864 177.584 0.042 0.000 1.091 92 A CA -0.582 51.470 52.037 0.025 0.000 0.763 92 A CB 1.545 20.565 19.000 0.033 0.000 1.248 92 A HN 0.795 nan 8.150 nan 0.000 0.442 93 A N 1.177 124.024 122.820 0.045 0.000 2.343 93 A HA 0.710 5.028 4.320 -0.003 0.000 0.316 93 A C -1.333 176.312 177.584 0.100 0.000 1.104 93 A CA -0.347 51.726 52.037 0.060 0.000 0.768 93 A CB 0.563 19.572 19.000 0.015 0.000 1.213 93 A HN 1.143 nan 8.150 nan 0.000 0.456 94 F N 4.478 124.411 119.950 -0.028 0.000 2.325 94 F HA 0.425 4.951 4.527 -0.003 0.000 0.369 94 F C -0.206 175.582 175.800 -0.020 0.000 1.095 94 F CA -1.113 56.870 58.000 -0.028 0.000 1.082 94 F CB 0.896 39.889 39.000 -0.012 0.000 1.289 94 F HN 0.399 nan 8.300 nan 0.000 0.462 95 I N 4.710 125.106 120.570 -0.289 0.000 2.270 95 I HA 0.019 4.187 4.170 -0.003 0.000 0.300 95 I C 0.242 176.203 176.117 -0.261 0.000 1.186 95 I CA -0.083 61.103 61.300 -0.189 0.000 1.431 95 I CB -1.057 36.842 38.000 -0.168 0.000 1.485 95 I HN 0.477 nan 8.210 nan 0.000 0.650 96 D N 4.645 124.993 120.400 -0.086 0.000 2.382 96 D HA 0.384 5.022 4.640 -0.003 0.000 0.245 96 D C 0.542 176.851 176.300 0.015 0.000 1.120 96 D CA -0.003 54.004 54.000 0.012 0.000 0.890 96 D CB 1.341 42.350 40.800 0.348 0.000 1.201 96 D HN 0.536 nan 8.370 nan 0.000 0.433 97 A N 3.531 126.301 122.820 -0.084 0.000 2.716 97 A HA 0.137 4.455 4.320 -0.003 0.000 0.252 97 A C 0.897 178.240 177.584 -0.402 0.000 1.144 97 A CA -0.367 51.567 52.037 -0.172 0.000 0.995 97 A CB 0.329 19.271 19.000 -0.096 0.000 1.252 97 A HN 0.513 nan 8.150 nan 0.000 0.593 98 E N -0.127 119.841 120.200 -0.388 0.000 2.474 98 E HA 0.097 4.445 4.350 -0.003 0.000 0.215 98 E C -0.668 175.742 176.600 -0.316 0.000 0.867 98 E CA 0.068 56.261 56.400 -0.344 0.000 1.135 98 E CB 0.169 29.809 29.700 -0.099 0.000 1.147 98 E HN 0.583 nan 8.360 nan 0.000 0.534 99 H N -0.519 118.597 119.070 0.077 0.000 2.750 99 H HA -0.169 4.385 4.556 -0.002 0.000 0.327 99 H C 0.553 175.911 175.328 0.050 0.000 1.199 99 H CA 0.817 56.904 56.048 0.065 0.000 1.149 99 H CB -2.202 27.585 29.762 0.041 0.000 1.543 99 H HN 0.299 nan 8.280 nan 0.000 0.427 100 A N -0.011 122.894 122.820 0.141 0.000 2.048 100 A HA 0.205 4.523 4.320 -0.003 0.000 0.197 100 A C 1.076 178.689 177.584 0.049 0.000 1.486 100 A CA 0.182 52.265 52.037 0.077 0.000 1.029 100 A CB 0.552 19.583 19.000 0.052 0.000 1.101 100 A HN 0.229 nan 8.150 nan 0.000 0.470 101 L N 2.028 123.293 121.223 0.071 0.000 2.795 101 L HA -0.009 4.330 4.340 -0.003 0.000 0.290 101 L C -0.512 176.325 176.870 -0.056 0.000 1.206 101 L CA 0.653 55.469 54.840 -0.040 0.000 0.919 101 L CB -0.217 41.736 42.059 -0.178 0.000 1.227 101 L HN 0.317 nan 8.230 nan 0.000 0.483 102 D N 7.974 128.337 120.400 -0.060 0.000 2.467 102 D HA 0.246 4.884 4.640 -0.003 0.000 0.220 102 D C -1.652 174.639 176.300 -0.014 0.000 1.103 102 D CA -1.938 52.046 54.000 -0.026 0.000 0.886 102 D CB 1.318 42.109 40.800 -0.016 0.000 1.025 102 D HN 0.452 nan 8.370 nan 0.000 0.514 103 P HA -0.202 nan 4.420 nan 0.000 0.216 103 P C 1.127 178.412 177.300 -0.025 0.000 1.153 103 P CA 0.877 63.939 63.100 -0.063 0.000 0.858 103 P CB 0.695 32.357 31.700 -0.062 0.000 0.789 104 E N -0.453 119.747 120.200 0.000 0.000 2.048 104 E HA -0.224 4.124 4.350 -0.003 0.000 0.202 104 E C 2.181 178.801 176.600 0.033 0.000 1.021 104 E CA 1.291 57.698 56.400 0.011 0.000 0.825 104 E CB -1.436 28.277 29.700 0.022 0.000 0.756 104 E HN 0.370 nan 8.360 nan 0.000 0.454 105 Y N 1.042 121.302 120.300 -0.066 0.000 2.114 105 Y HA -0.289 4.260 4.550 -0.002 0.000 0.282 105 Y C 2.238 178.082 175.900 -0.094 0.000 1.165 105 Y CA 2.277 60.335 58.100 -0.071 0.000 1.148 105 Y CB -0.613 37.806 38.460 -0.069 0.000 0.972 105 Y HN 0.052 nan 8.280 nan 0.000 0.504 106 A N 0.523 123.356 122.820 0.022 0.000 1.958 106 A HA -0.322 3.997 4.320 -0.003 0.000 0.221 106 A C 2.297 179.777 177.584 -0.173 0.000 1.178 106 A CA 3.163 55.134 52.037 -0.110 0.000 0.642 106 A CB -1.454 17.491 19.000 -0.091 0.000 0.816 106 A HN 0.574 nan 8.150 nan 0.000 0.453 107 K N 0.125 120.448 120.400 -0.129 0.000 2.103 107 K HA -0.033 4.285 4.320 -0.003 0.000 0.204 107 K C 2.033 178.545 176.600 -0.147 0.000 1.052 107 K CA 1.904 58.123 56.287 -0.113 0.000 0.945 107 K CB -0.618 31.836 32.500 -0.077 0.000 0.722 107 K HN 0.659 nan 8.250 nan 0.000 0.443 108 K N 0.234 120.513 120.400 -0.200 0.000 2.209 108 K HA 0.054 4.372 4.320 -0.003 0.000 0.204 108 K C 1.730 178.167 176.600 -0.272 0.000 1.048 108 K CA 0.900 57.053 56.287 -0.223 0.000 0.940 108 K CB -0.245 32.105 32.500 -0.251 0.000 0.729 108 K HN 0.388 nan 8.250 nan 0.000 0.451 109 L N -0.754 120.246 121.223 -0.371 0.000 2.599 109 L HA 0.153 4.491 4.340 -0.003 0.000 0.230 109 L C 1.194 177.985 176.870 -0.131 0.000 1.141 109 L CA 0.539 55.180 54.840 -0.332 0.000 0.877 109 L CB 0.088 41.824 42.059 -0.538 0.000 1.009 109 L HN 0.569 nan 8.230 nan 0.000 0.447 110 G N -0.399 108.329 108.800 -0.120 0.000 2.179 110 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.220 110 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.220 110 G C 0.248 175.111 174.900 -0.061 0.000 0.990 110 G CA -0.148 44.912 45.100 -0.067 0.000 0.646 110 G HN 0.054 nan 8.290 nan 0.000 0.517 111 V N 1.309 121.173 119.914 -0.084 0.000 2.740 111 V HA 0.374 4.492 4.120 -0.003 0.000 0.303 111 V C 0.733 176.790 176.094 -0.062 0.000 1.054 111 V CA 0.924 63.182 62.300 -0.070 0.000 1.106 111 V CB 1.629 33.397 31.823 -0.092 0.000 0.957 111 V HN 0.383 nan 8.190 nan 0.000 0.486 112 D N 2.768 123.140 120.400 -0.046 0.000 2.639 112 D HA 0.129 4.767 4.640 -0.003 0.000 0.233 112 D C 1.542 177.817 176.300 -0.041 0.000 1.161 112 D CA 0.351 54.328 54.000 -0.040 0.000 1.003 112 D CB 0.536 41.319 40.800 -0.029 0.000 1.034 112 D HN 0.743 nan 8.370 nan 0.000 0.514 113 T N -0.320 114.203 114.554 -0.053 0.000 2.624 113 T HA -0.321 4.027 4.350 -0.003 0.000 0.266 113 T C 1.415 176.092 174.700 -0.038 0.000 1.050 113 T CA 1.508 63.575 62.100 -0.056 0.000 1.163 113 T CB -0.301 68.530 68.868 -0.061 0.000 0.861 113 T HN 0.209 nan 8.240 nan 0.000 0.443 114 D N 1.339 121.721 120.400 -0.031 0.000 2.228 114 D HA -0.049 4.589 4.640 -0.003 0.000 0.203 114 D C 1.966 178.256 176.300 -0.016 0.000 0.988 114 D CA 1.452 55.439 54.000 -0.022 0.000 0.864 114 D CB -0.315 40.472 40.800 -0.020 0.000 0.928 114 D HN 0.533 nan 8.370 nan 0.000 0.469 115 S N -0.286 115.405 115.700 -0.016 0.000 2.539 115 S HA 0.109 4.577 4.470 -0.003 0.000 0.221 115 S C 0.490 175.088 174.600 -0.004 0.000 0.987 115 S CA -0.540 57.654 58.200 -0.009 0.000 0.929 115 S CB 0.598 63.792 63.200 -0.010 0.000 0.832 115 S HN 0.104 nan 8.310 nan 0.000 0.492 116 L N 3.022 124.241 121.223 -0.008 0.000 2.283 116 L HA 0.419 4.757 4.340 -0.003 0.000 0.287 116 L C -0.785 176.099 176.870 0.023 0.000 1.073 116 L CA -0.431 54.411 54.840 0.004 0.000 0.822 116 L CB -0.045 42.002 42.059 -0.020 0.000 1.186 116 L HN -0.016 nan 8.230 nan 0.000 0.436 117 L N 6.207 127.454 121.223 0.039 0.000 2.462 117 L HA 0.305 4.643 4.340 -0.003 0.000 0.272 117 L C -0.092 176.833 176.870 0.091 0.000 1.166 117 L CA 0.626 55.495 54.840 0.049 0.000 0.880 117 L CB 0.976 43.058 42.059 0.038 0.000 1.142 117 L HN 0.389 nan 8.230 nan 0.000 0.473 118 V N 2.472 122.438 119.914 0.087 0.000 2.656 118 V HA 0.707 4.825 4.120 -0.003 0.000 0.307 118 V C -0.228 175.927 176.094 0.101 0.000 1.051 118 V CA -0.497 61.885 62.300 0.137 0.000 0.893 118 V CB 2.065 33.960 31.823 0.121 0.000 0.999 118 V HN 0.765 nan 8.190 nan 0.000 0.426 119 S N 3.181 118.948 115.700 0.111 0.000 2.549 119 S HA 0.613 5.081 4.470 -0.003 0.000 0.280 119 S C -1.172 173.486 174.600 0.096 0.000 1.109 119 S CA -0.580 57.664 58.200 0.075 0.000 0.905 119 S CB 1.880 65.106 63.200 0.042 0.000 1.081 119 S HN 0.760 nan 8.310 nan 0.000 0.477 120 Q N 3.040 122.896 119.800 0.094 0.000 3.064 120 Q HA 0.313 4.651 4.340 -0.003 0.000 0.258 120 Q C -2.585 173.480 176.000 0.108 0.000 0.972 120 Q CA -1.626 54.263 55.803 0.143 0.000 0.761 120 Q CB 1.237 30.079 28.738 0.173 0.000 1.281 120 Q HN 0.442 nan 8.270 nan 0.000 0.455 121 P HA -0.098 nan 4.420 nan 0.000 0.269 121 P C 0.034 177.370 177.300 0.060 0.000 1.205 121 P CA 0.176 63.307 63.100 0.051 0.000 0.780 121 P CB 0.812 32.531 31.700 0.032 0.000 0.858 122 D N -1.031 119.394 120.400 0.042 0.000 2.327 122 D HA 0.016 4.654 4.640 -0.003 0.000 0.205 122 D C 0.761 177.081 176.300 0.033 0.000 0.989 122 D CA 1.044 55.069 54.000 0.041 0.000 0.873 122 D CB 0.232 41.049 40.800 0.029 0.000 0.955 122 D HN 0.522 nan 8.370 nan 0.000 0.515 123 T N -4.641 109.928 114.554 0.026 0.000 2.787 123 T HA 0.498 4.846 4.350 -0.003 0.000 0.297 123 T C 1.238 175.946 174.700 0.014 0.000 1.221 123 T CA -0.400 61.711 62.100 0.018 0.000 1.006 123 T CB 1.518 70.395 68.868 0.014 0.000 1.328 123 T HN -0.134 nan 8.240 nan 0.000 0.509 124 G N 0.214 109.020 108.800 0.010 0.000 2.433 124 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.216 124 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.216 124 G C 1.051 175.958 174.900 0.011 0.000 1.186 124 G CA 1.039 46.145 45.100 0.009 0.000 0.779 124 G HN 0.800 nan 8.290 nan 0.000 0.543 125 E N 0.131 120.335 120.200 0.008 0.000 2.035 125 E HA -0.215 4.133 4.350 -0.003 0.000 0.204 125 E C 2.437 179.043 176.600 0.009 0.000 1.025 125 E CA 1.655 58.059 56.400 0.006 0.000 0.835 125 E CB -0.431 29.271 29.700 0.005 0.000 0.764 125 E HN 0.624 nan 8.360 nan 0.000 0.457 126 Q N -0.004 119.802 119.800 0.011 0.000 2.014 126 Q HA -0.288 4.050 4.340 -0.003 0.000 0.207 126 Q C 2.159 178.166 176.000 0.013 0.000 0.993 126 Q CA 2.088 57.898 55.803 0.012 0.000 0.850 126 Q CB -0.337 28.410 28.738 0.015 0.000 0.916 126 Q HN 0.313 nan 8.270 nan 0.000 0.417 127 A N 0.660 123.489 122.820 0.014 0.000 1.884 127 A HA -0.247 4.071 4.320 -0.003 0.000 0.219 127 A C 2.094 179.687 177.584 0.015 0.000 1.197 127 A CA 1.916 53.960 52.037 0.011 0.000 0.637 127 A CB -1.016 17.990 19.000 0.010 0.000 0.827 127 A HN 0.507 nan 8.150 nan 0.000 0.450 128 L N -1.557 119.682 121.223 0.028 0.000 2.056 128 L HA -0.169 4.169 4.340 -0.003 0.000 0.207 128 L C 2.661 179.546 176.870 0.025 0.000 1.078 128 L CA 1.636 56.503 54.840 0.044 0.000 0.749 128 L CB -0.465 41.621 42.059 0.045 0.000 0.901 128 L HN 0.523 nan 8.230 nan 0.000 0.433 129 E N 0.534 120.743 120.200 0.014 0.000 2.017 129 E HA -0.244 4.105 4.350 -0.003 0.000 0.193 129 E C 2.273 178.877 176.600 0.006 0.000 0.997 129 E CA 1.392 57.797 56.400 0.008 0.000 0.804 129 E CB -0.077 29.627 29.700 0.006 0.000 0.757 129 E HN 0.338 nan 8.360 nan 0.000 0.448 130 I N 0.739 121.313 120.570 0.006 0.000 2.185 130 I HA -0.368 3.800 4.170 -0.003 0.000 0.246 130 I C 2.378 178.493 176.117 -0.004 0.000 1.088 130 I CA 1.243 62.545 61.300 0.003 0.000 1.347 130 I CB -0.310 37.693 38.000 0.005 0.000 1.041 130 I HN 0.205 nan 8.210 nan 0.000 0.415 131 A N -0.262 122.553 122.820 -0.008 0.000 1.969 131 A HA -0.247 4.071 4.320 -0.003 0.000 0.218 131 A C 2.086 179.663 177.584 -0.012 0.000 1.169 131 A CA 1.852 53.875 52.037 -0.023 0.000 0.635 131 A CB -0.477 18.499 19.000 -0.040 0.000 0.810 131 A HN 0.436 nan 8.150 nan 0.000 0.445 132 D N -0.202 120.199 120.400 0.002 0.000 2.097 132 D HA -0.130 4.509 4.640 -0.003 0.000 0.197 132 D C 2.004 178.304 176.300 0.000 0.000 0.984 132 D CA 1.470 55.472 54.000 0.004 0.000 0.826 132 D CB -0.252 40.551 40.800 0.006 0.000 0.973 132 D HN 0.446 nan 8.370 nan 0.000 0.460 133 M N -0.058 119.542 119.600 0.000 0.000 2.106 133 M HA -0.181 4.297 4.480 -0.003 0.000 0.259 133 M C 2.437 178.737 176.300 -0.001 0.000 1.068 133 M CA 1.138 56.439 55.300 0.001 0.000 1.100 133 M CB -0.162 32.439 32.600 0.002 0.000 1.351 133 M HN 0.072 nan 8.290 nan 0.000 0.404 134 L N -0.979 120.242 121.223 -0.004 0.000 2.027 134 L HA -0.173 4.165 4.340 -0.003 0.000 0.206 134 L C 2.459 179.325 176.870 -0.007 0.000 1.074 134 L CA 0.884 55.721 54.840 -0.005 0.000 0.745 134 L CB -0.743 41.310 42.059 -0.009 0.000 0.898 134 L HN 0.122 nan 8.230 nan 0.000 0.433 135 V N 0.944 120.852 119.914 -0.010 0.000 2.220 135 V HA -0.337 3.781 4.120 -0.003 0.000 0.250 135 V C 2.398 178.492 176.094 -0.002 0.000 1.056 135 V CA 2.458 64.753 62.300 -0.008 0.000 1.016 135 V CB -0.871 30.948 31.823 -0.006 0.000 0.639 135 V HN 0.614 nan 8.190 nan 0.000 0.446 136 R N 1.352 121.853 120.500 0.001 0.000 2.369 136 R HA -0.050 4.289 4.340 -0.003 0.000 0.200 136 R C 1.948 178.249 176.300 0.002 0.000 1.046 136 R CA 1.090 57.192 56.100 0.003 0.000 1.057 136 R CB -0.729 29.573 30.300 0.004 0.000 0.888 136 R HN 0.628 nan 8.270 nan 0.000 0.474 137 S N -0.040 115.661 115.700 0.001 0.000 2.470 137 S HA 0.089 4.557 4.470 -0.003 0.000 0.225 137 S C 1.699 176.300 174.600 0.001 0.000 1.006 137 S CA 0.460 58.661 58.200 0.001 0.000 0.934 137 S CB -0.016 63.185 63.200 0.001 0.000 0.778 137 S HN 0.621 nan 8.310 nan 0.000 0.517 138 G N 0.734 109.535 108.800 0.001 0.000 2.205 138 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.261 138 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.261 138 G C 0.910 175.810 174.900 0.000 0.000 0.980 138 G CA 0.170 45.271 45.100 0.001 0.000 0.632 138 G HN 1.413 nan 8.290 nan 0.000 0.533 139 A N -0.303 122.517 122.820 -0.000 0.000 2.238 139 A HA 0.676 4.995 4.320 -0.003 0.000 0.208 139 A C 1.159 178.743 177.584 -0.001 0.000 1.177 139 A CA 0.635 52.672 52.037 -0.000 0.000 0.804 139 A CB 0.008 19.008 19.000 0.000 0.000 0.823 139 A HN 0.610 nan 8.150 nan 0.000 0.482 140 L N -1.247 119.975 121.223 -0.002 0.000 2.375 140 L HA 0.410 4.748 4.340 -0.003 0.000 0.268 140 L C 0.456 177.324 176.870 -0.004 0.000 1.058 140 L CA -0.632 54.206 54.840 -0.003 0.000 0.803 140 L CB 1.261 43.315 42.059 -0.007 0.000 1.212 140 L HN 0.088 nan 8.230 nan 0.000 0.451 141 D N 0.171 120.568 120.400 -0.004 0.000 2.716 141 D HA 0.330 4.968 4.640 -0.003 0.000 0.273 141 D C -0.380 175.916 176.300 -0.006 0.000 1.024 141 D CA 0.471 54.469 54.000 -0.003 0.000 0.944 141 D CB 1.065 41.864 40.800 -0.002 0.000 1.186 141 D HN 0.297 nan 8.370 nan 0.000 0.485 142 I N 0.624 121.189 120.570 -0.007 0.000 2.619 142 I HA 0.426 4.594 4.170 -0.003 0.000 0.292 142 I C -1.870 174.231 176.117 -0.026 0.000 1.100 142 I CA -0.924 60.366 61.300 -0.015 0.000 1.043 142 I CB 2.375 40.373 38.000 -0.003 0.000 1.239 142 I HN -0.191 nan 8.210 nan 0.000 0.420 143 I N 8.174 128.704 120.570 -0.067 0.000 2.468 143 I HA 0.454 4.622 4.170 -0.003 0.000 0.284 143 I C -1.523 174.476 176.117 -0.197 0.000 1.038 143 I CA -0.527 60.711 61.300 -0.104 0.000 1.083 143 I CB 1.469 39.398 38.000 -0.119 0.000 1.223 143 I HN 0.299 nan 8.210 nan 0.000 0.443 144 V N 8.111 127.920 119.914 -0.175 0.000 2.539 144 V HA 0.435 4.553 4.120 -0.003 0.000 0.292 144 V C -0.064 175.738 176.094 -0.486 0.000 1.045 144 V CA -0.442 61.690 62.300 -0.280 0.000 0.945 144 V CB 1.723 33.479 31.823 -0.110 0.000 0.993 144 V HN 0.490 nan 8.190 nan 0.000 0.464 145 I N 3.663 123.930 120.570 -0.504 0.000 2.412 145 I HA 0.409 4.577 4.170 -0.003 0.000 0.296 145 I C -0.054 175.846 176.117 -0.361 0.000 0.987 145 I CA -0.132 60.903 61.300 -0.441 0.000 1.180 145 I CB 1.526 39.333 38.000 -0.321 0.000 1.340 145 I HN 0.497 nan 8.210 nan 0.000 0.455 146 D N 4.296 124.462 120.400 -0.390 0.000 2.193 146 D HA 0.294 4.932 4.640 -0.003 0.000 0.244 146 D C -0.293 175.951 176.300 -0.094 0.000 1.064 146 D CA 0.315 54.182 54.000 -0.221 0.000 0.845 146 D CB 1.189 41.871 40.800 -0.197 0.000 1.148 146 D HN 0.703 nan 8.370 nan 0.000 0.464 147 S N 1.538 117.224 115.700 -0.023 0.000 3.430 147 S HA -0.182 4.287 4.470 -0.003 0.000 0.442 147 S C 1.284 175.898 174.600 0.024 0.000 0.845 147 S CA 0.282 58.487 58.200 0.008 0.000 1.357 147 S CB -2.039 61.151 63.200 -0.015 0.000 0.925 147 S HN 0.350 nan 8.310 nan 0.000 0.642 148 V N 2.360 122.312 119.914 0.063 0.000 2.357 148 V HA -0.379 3.739 4.120 -0.003 0.000 0.257 148 V C 3.071 179.174 176.094 0.014 0.000 1.082 148 V CA 3.037 65.368 62.300 0.052 0.000 1.078 148 V CB -1.632 30.214 31.823 0.038 0.000 0.663 148 V HN 1.241 nan 8.190 nan 0.000 0.455 149 A N -0.704 122.121 122.820 0.009 0.000 1.978 149 A HA -0.077 4.241 4.320 -0.003 0.000 0.220 149 A C 2.210 179.789 177.584 -0.008 0.000 1.170 149 A CA 1.950 53.986 52.037 -0.003 0.000 0.636 149 A CB -0.537 18.462 19.000 -0.002 0.000 0.810 149 A HN 0.709 nan 8.150 nan 0.000 0.448 150 A N -0.787 122.025 122.820 -0.013 0.000 2.251 150 A HA 0.383 4.701 4.320 -0.003 0.000 0.209 150 A C 1.210 178.783 177.584 -0.018 0.000 1.187 150 A CA -0.021 52.001 52.037 -0.026 0.000 0.823 150 A CB -0.444 18.523 19.000 -0.055 0.000 0.846 150 A HN 0.410 nan 8.150 nan 0.000 0.486 151 L N 1.762 122.981 121.223 -0.006 0.000 2.930 151 L HA 0.059 4.397 4.340 -0.003 0.000 0.250 151 L C 0.655 177.524 176.870 -0.002 0.000 1.320 151 L CA -0.568 54.273 54.840 0.001 0.000 1.163 151 L CB -0.872 41.193 42.059 0.011 0.000 1.542 151 L HN 0.353 nan 8.230 nan 0.000 0.428 152 V N -1.598 118.314 119.914 -0.004 0.000 2.617 152 V HA 0.130 4.248 4.120 -0.003 0.000 0.304 152 V C -1.976 174.118 176.094 0.001 0.000 1.040 152 V CA -1.539 60.760 62.300 -0.002 0.000 1.149 152 V CB -0.262 31.561 31.823 -0.001 0.000 0.914 152 V HN 0.135 nan 8.190 nan 0.000 0.487 153 P HA 0.098 nan 4.420 nan 0.000 0.271 153 P C 0.684 177.986 177.300 0.004 0.000 1.233 153 P CA -0.047 63.053 63.100 0.001 0.000 0.795 153 P CB 0.426 32.126 31.700 -0.001 0.000 0.936 154 R N 1.375 121.877 120.500 0.004 0.000 2.055 154 R HA -0.079 4.259 4.340 -0.003 0.000 0.228 154 R C 2.041 178.344 176.300 0.005 0.000 1.143 154 R CA 1.603 57.707 56.100 0.006 0.000 0.945 154 R CB -1.125 29.178 30.300 0.006 0.000 0.841 154 R HN 0.485 nan 8.270 nan 0.000 0.429 155 A N 0.887 123.710 122.820 0.004 0.000 2.054 155 A HA -0.275 4.043 4.320 -0.003 0.000 0.223 155 A C 1.965 179.551 177.584 0.003 0.000 1.169 155 A CA 2.060 54.099 52.037 0.003 0.000 0.655 155 A CB -0.583 18.418 19.000 0.002 0.000 0.812 155 A HN 0.665 nan 8.150 nan 0.000 0.462 156 E N -0.712 119.490 120.200 0.003 0.000 2.140 156 E HA -0.005 4.343 4.350 -0.003 0.000 0.191 156 E C 1.884 178.487 176.600 0.005 0.000 0.973 156 E CA 0.377 56.779 56.400 0.003 0.000 0.829 156 E CB -0.100 29.601 29.700 0.002 0.000 0.781 156 E HN 0.673 nan 8.360 nan 0.000 0.466 157 I N 1.524 122.098 120.570 0.007 0.000 2.142 157 I HA -0.214 3.954 4.170 -0.003 0.000 0.240 157 I C 0.965 177.088 176.117 0.010 0.000 1.078 157 I CA 1.073 62.379 61.300 0.010 0.000 1.343 157 I CB -0.256 37.752 38.000 0.013 0.000 1.046 157 I HN 0.119 nan 8.210 nan 0.000 0.405 158 E N 0.714 120.919 120.200 0.009 0.000 2.391 158 E HA 0.215 4.563 4.350 -0.003 0.000 0.255 158 E C 0.306 176.910 176.600 0.007 0.000 1.187 158 E CA -0.297 56.108 56.400 0.008 0.000 0.941 158 E CB 0.264 29.969 29.700 0.007 0.000 1.010 158 E HN 0.267 nan 8.360 nan 0.000 0.458 159 G N 1.581 110.384 108.800 0.006 0.000 2.428 159 G HA2 0.042 4.000 3.960 -0.003 0.000 0.293 159 G HA3 0.042 4.000 3.960 -0.003 0.000 0.293 159 G C -0.379 174.523 174.900 0.004 0.000 1.059 159 G CA -0.071 45.032 45.100 0.005 0.000 1.194 159 G HN 0.332 nan 8.290 nan 0.000 0.435 160 E N 1.259 121.461 120.200 0.003 0.000 2.248 160 E HA 0.490 4.838 4.350 -0.003 0.000 0.267 160 E C 0.882 177.483 176.600 0.002 0.000 0.877 160 E CA -0.785 55.617 56.400 0.003 0.000 0.759 160 E CB 1.690 31.391 29.700 0.002 0.000 1.182 160 E HN 0.605 nan 8.360 nan 0.000 0.418 161 M N 0.704 120.305 119.600 0.002 0.000 2.206 161 M HA 0.215 4.693 4.480 -0.003 0.000 0.288 161 M C 1.025 177.325 176.300 0.001 0.000 1.126 161 M CA 1.067 56.368 55.300 0.001 0.000 1.152 161 M CB -0.477 32.124 32.600 0.001 0.000 1.383 161 M HN 0.644 nan 8.290 nan 0.000 0.437 162 G N 0.645 109.445 108.800 0.000 0.000 3.541 162 G HA2 0.504 4.462 3.960 -0.003 0.000 0.253 162 G HA3 0.504 4.462 3.960 -0.003 0.000 0.253 162 G C -0.191 174.708 174.900 -0.000 0.000 1.017 162 G CA 0.858 45.958 45.100 -0.000 0.000 1.832 162 G HN 1.500 nan 8.290 nan 0.000 0.649 163 D N -1.277 119.122 120.400 -0.000 0.000 2.947 163 D HA 0.745 5.383 4.640 -0.003 0.000 0.224 163 D C 0.701 177.000 176.300 -0.001 0.000 1.230 163 D CA -0.087 53.913 54.000 -0.001 0.000 0.871 163 D CB 0.342 41.141 40.800 -0.000 0.000 1.671 163 D HN 1.293 nan 8.370 nan 0.000 0.507 164 S N -1.240 114.460 115.700 -0.001 0.000 3.698 164 S HA 0.083 4.551 4.470 -0.003 0.000 0.338 164 S C 0.741 175.340 174.600 -0.001 0.000 1.089 164 S CA 2.018 60.217 58.200 -0.001 0.000 0.991 164 S CB -2.677 60.523 63.200 -0.001 0.000 0.909 164 S HN 2.389 nan 8.310 nan 0.000 0.485 165 H N -0.257 118.812 119.070 -0.001 0.000 2.672 165 H HA 0.654 5.208 4.556 -0.003 0.000 0.262 165 H C 0.895 176.221 175.328 -0.002 0.000 1.577 165 H CA 0.414 56.461 56.048 -0.001 0.000 1.183 165 H CB -0.434 29.327 29.762 -0.001 0.000 1.546 165 H HN 0.870 nan 8.280 nan 0.000 0.502 166 V N -0.137 119.776 119.914 -0.002 0.000 3.751 166 V HA 0.356 4.474 4.120 -0.003 0.000 0.279 166 V C 1.849 177.941 176.094 -0.003 0.000 1.010 166 V CA 0.433 62.731 62.300 -0.002 0.000 1.015 166 V CB 1.054 32.876 31.823 -0.002 0.000 1.240 166 V HN 0.687 nan 8.190 nan 0.000 0.438 167 G N -0.690 108.109 108.800 -0.002 0.000 4.294 167 G HA2 0.285 4.243 3.960 -0.003 0.000 0.301 167 G HA3 0.285 4.243 3.960 -0.003 0.000 0.301 167 G C 0.655 175.554 174.900 -0.002 0.000 1.321 167 G CA -0.222 44.876 45.100 -0.002 0.000 1.190 167 G HN 0.505 nan 8.290 nan 0.000 0.600 168 L N 0.343 121.564 121.223 -0.003 0.000 2.083 168 L HA -0.070 4.268 4.340 -0.003 0.000 0.209 168 L C 2.607 179.474 176.870 -0.004 0.000 1.083 168 L CA 2.103 56.941 54.840 -0.003 0.000 0.752 168 L CB -0.538 41.520 42.059 -0.002 0.000 0.899 168 L HN 0.479 nan 8.230 nan 0.000 0.433 169 Q N -0.683 119.114 119.800 -0.005 0.000 1.993 169 Q HA -0.198 4.140 4.340 -0.003 0.000 0.202 169 Q C 2.179 178.173 176.000 -0.011 0.000 0.984 169 Q CA 2.137 57.935 55.803 -0.008 0.000 0.837 169 Q CB -0.296 28.437 28.738 -0.009 0.000 0.902 169 Q HN 0.591 nan 8.270 nan 0.000 0.423 170 A N 0.565 123.380 122.820 -0.008 0.000 1.986 170 A HA -0.256 4.063 4.320 -0.003 0.000 0.220 170 A C 2.017 179.601 177.584 -0.000 0.000 1.171 170 A CA 1.705 53.739 52.037 -0.005 0.000 0.640 170 A CB -0.610 18.392 19.000 0.003 0.000 0.811 170 A HN 0.392 nan 8.150 nan 0.000 0.451 171 R N -0.622 119.878 120.500 -0.001 0.000 2.075 171 R HA -0.128 4.210 4.340 -0.003 0.000 0.230 171 R C 2.075 178.371 176.300 -0.007 0.000 1.140 171 R CA 1.754 57.855 56.100 0.001 0.000 0.928 171 R CB -0.731 29.569 30.300 -0.001 0.000 0.834 171 R HN 0.466 nan 8.270 nan 0.000 0.429 172 L N 0.228 121.445 121.223 -0.011 0.000 2.030 172 L HA -0.271 4.067 4.340 -0.003 0.000 0.222 172 L C 2.226 179.077 176.870 -0.033 0.000 1.082 172 L CA 2.460 57.290 54.840 -0.017 0.000 0.785 172 L CB -0.532 41.520 42.059 -0.013 0.000 0.895 172 L HN 0.397 nan 8.230 nan 0.000 0.439 173 M N -1.166 118.410 119.600 -0.040 0.000 2.358 173 M HA -0.128 4.350 4.480 -0.003 0.000 0.264 173 M C 2.026 178.271 176.300 -0.092 0.000 1.064 173 M CA 1.826 57.080 55.300 -0.076 0.000 1.093 173 M CB -0.337 32.217 32.600 -0.076 0.000 1.401 173 M HN 0.405 nan 8.290 nan 0.000 0.440 174 S N -0.486 115.192 115.700 -0.036 0.000 2.355 174 S HA -0.043 4.425 4.470 -0.003 0.000 0.216 174 S C 1.725 176.279 174.600 -0.077 0.000 1.037 174 S CA 0.789 58.992 58.200 0.004 0.000 0.955 174 S CB -0.248 63.004 63.200 0.087 0.000 0.877 174 S HN 0.537 nan 8.310 nan 0.000 0.488 175 Q N 1.426 121.201 119.800 -0.043 0.000 2.077 175 Q HA -0.150 4.189 4.340 -0.003 0.000 0.206 175 Q C 2.467 178.410 176.000 -0.095 0.000 0.989 175 Q CA 1.617 57.390 55.803 -0.050 0.000 0.853 175 Q CB -0.492 28.230 28.738 -0.026 0.000 0.907 175 Q HN 0.572 nan 8.270 nan 0.000 0.418 176 A N 0.782 123.546 122.820 -0.093 0.000 1.948 176 A HA -0.183 4.135 4.320 -0.003 0.000 0.220 176 A C 2.052 179.541 177.584 -0.159 0.000 1.177 176 A CA 1.347 53.330 52.037 -0.091 0.000 0.636 176 A CB -0.627 18.339 19.000 -0.057 0.000 0.815 176 A HN 0.308 nan 8.150 nan 0.000 0.449 177 L N -1.396 119.643 121.223 -0.306 0.000 2.131 177 L HA -0.075 4.263 4.340 -0.003 0.000 0.206 177 L C 2.678 179.167 176.870 -0.635 0.000 1.087 177 L CA 1.182 55.718 54.840 -0.507 0.000 0.767 177 L CB -0.466 41.110 42.059 -0.806 0.000 0.917 177 L HN 0.522 nan 8.230 nan 0.000 0.441 178 R N 1.846 121.994 120.500 -0.587 0.000 2.133 178 R HA -0.247 4.091 4.340 -0.003 0.000 0.247 178 R C 2.151 178.373 176.300 -0.129 0.000 1.151 178 R CA 2.343 58.271 56.100 -0.286 0.000 0.971 178 R CB -0.105 30.160 30.300 -0.060 0.000 0.866 178 R HN 0.465 nan 8.270 nan 0.000 0.447 179 K N -0.763 119.569 120.400 -0.114 0.000 2.308 179 K HA 0.022 4.340 4.320 -0.003 0.000 0.197 179 K C 2.104 178.679 176.600 -0.041 0.000 1.049 179 K CA 0.608 56.864 56.287 -0.052 0.000 0.991 179 K CB -0.201 32.279 32.500 -0.033 0.000 0.836 179 K HN 0.195 nan 8.250 nan 0.000 0.500 180 M N 2.786 122.350 119.600 -0.059 0.000 2.200 180 M HA -0.140 4.338 4.480 -0.003 0.000 0.265 180 M C 1.950 178.251 176.300 0.002 0.000 1.066 180 M CA 2.055 57.346 55.300 -0.015 0.000 1.127 180 M CB -0.358 32.252 32.600 0.017 0.000 1.379 180 M HN 0.390 nan 8.290 nan 0.000 0.420 181 T N -1.494 113.048 114.554 -0.020 0.000 2.595 181 T HA -0.127 4.222 4.350 -0.003 0.000 0.264 181 T C 1.961 176.686 174.700 0.042 0.000 1.058 181 T CA 1.672 63.791 62.100 0.033 0.000 1.166 181 T CB -1.971 66.936 68.868 0.064 0.000 0.863 181 T HN 0.530 nan 8.240 nan 0.000 0.415 182 G N 1.874 110.696 108.800 0.036 0.000 2.606 182 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.221 182 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.221 182 G C 1.965 176.882 174.900 0.029 0.000 1.152 182 G CA 1.769 46.891 45.100 0.037 0.000 0.765 182 G HN 0.915 nan 8.290 nan 0.000 0.595 183 A N 0.258 123.090 122.820 0.021 0.000 1.898 183 A HA 0.184 4.502 4.320 -0.003 0.000 0.216 183 A C 2.481 180.077 177.584 0.020 0.000 1.181 183 A CA 1.334 53.381 52.037 0.017 0.000 0.620 183 A CB -0.392 18.615 19.000 0.011 0.000 0.819 183 A HN 0.368 nan 8.150 nan 0.000 0.442 184 L N -0.144 121.095 121.223 0.026 0.000 2.081 184 L HA -0.265 4.073 4.340 -0.003 0.000 0.212 184 L C 2.517 179.405 176.870 0.030 0.000 1.080 184 L CA 1.789 56.647 54.840 0.029 0.000 0.754 184 L CB -0.598 41.487 42.059 0.044 0.000 0.893 184 L HN 0.608 nan 8.230 nan 0.000 0.433 185 N N 0.079 118.800 118.700 0.035 0.000 2.062 185 N HA -0.195 4.543 4.740 -0.003 0.000 0.191 185 N C 1.631 177.155 175.510 0.025 0.000 1.042 185 N CA 1.633 54.703 53.050 0.034 0.000 0.845 185 N CB -0.090 38.421 38.487 0.040 0.000 1.024 185 N HN 0.195 nan 8.380 nan 0.000 0.424 186 N N -0.081 118.632 118.700 0.022 0.000 2.104 186 N HA -0.156 4.582 4.740 -0.003 0.000 0.190 186 N C 1.722 177.240 175.510 0.013 0.000 1.024 186 N CA 1.701 54.761 53.050 0.017 0.000 0.853 186 N CB -0.658 37.838 38.487 0.015 0.000 1.008 186 N HN 0.520 nan 8.380 nan 0.000 0.424 187 S N -0.467 115.241 115.700 0.013 0.000 2.461 187 S HA 0.096 4.564 4.470 -0.003 0.000 0.228 187 S C 1.562 176.167 174.600 0.009 0.000 1.005 187 S CA 0.869 59.074 58.200 0.009 0.000 0.942 187 S CB -0.271 62.933 63.200 0.008 0.000 0.776 187 S HN 0.461 nan 8.310 nan 0.000 0.514 188 G N 0.929 109.736 108.800 0.013 0.000 2.203 188 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.263 188 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.263 188 G C 0.092 174.997 174.900 0.009 0.000 1.012 188 G CA 0.581 45.689 45.100 0.012 0.000 0.749 188 G HN 0.653 nan 8.290 nan 0.000 0.512 189 T N 0.888 115.446 114.554 0.008 0.000 2.875 189 T HA 0.553 4.901 4.350 -0.003 0.000 0.284 189 T C 0.432 175.133 174.700 0.001 0.000 0.995 189 T CA 0.174 62.274 62.100 0.000 0.000 1.060 189 T CB 1.551 70.415 68.868 -0.007 0.000 0.967 189 T HN 0.146 nan 8.240 nan 0.000 0.476 190 T N 3.009 117.560 114.554 -0.005 0.000 2.744 190 T HA 0.539 4.887 4.350 -0.003 0.000 0.291 190 T C 0.060 174.739 174.700 -0.035 0.000 0.957 190 T CA -0.538 61.560 62.100 -0.003 0.000 1.002 190 T CB 0.612 69.481 68.868 0.002 0.000 0.919 190 T HN 0.688 nan 8.240 nan 0.000 0.468 191 A N 4.942 127.740 122.820 -0.038 0.000 2.253 191 A HA 0.628 4.946 4.320 -0.003 0.000 0.316 191 A C -0.003 177.495 177.584 -0.143 0.000 1.327 191 A CA -0.623 51.321 52.037 -0.155 0.000 0.917 191 A CB -0.004 18.908 19.000 -0.147 0.000 1.162 191 A HN 0.886 nan 8.150 nan 0.000 0.535 192 I N 2.831 123.278 120.570 -0.206 0.000 2.312 192 I HA 0.246 4.415 4.170 -0.003 0.000 0.290 192 I C -1.065 174.920 176.117 -0.221 0.000 1.008 192 I CA -0.142 61.098 61.300 -0.100 0.000 1.226 192 I CB 0.873 38.846 38.000 -0.045 0.000 1.371 192 I HN 0.544 nan 8.210 nan 0.000 0.468 193 F N 6.909 126.862 119.950 0.005 0.000 2.361 193 F HA 0.419 4.944 4.527 -0.002 0.000 0.364 193 F C 0.539 176.347 175.800 0.014 0.000 1.120 193 F CA -0.431 57.566 58.000 -0.006 0.000 1.102 193 F CB 0.812 39.818 39.000 0.010 0.000 1.183 193 F HN 0.226 nan 8.300 nan 0.000 0.476 194 I N 3.592 124.236 120.570 0.125 0.000 2.416 194 I HA 0.100 4.269 4.170 -0.003 0.000 0.288 194 I C -0.201 175.995 176.117 0.132 0.000 1.051 194 I CA -0.180 61.187 61.300 0.110 0.000 1.375 194 I CB 0.801 38.836 38.000 0.057 0.000 1.407 194 I HN 0.505 nan 8.210 nan 0.000 0.516 195 N N 5.829 124.619 118.700 0.150 0.000 2.491 195 N HA 0.559 5.297 4.740 -0.003 0.000 0.274 195 N C -1.059 174.528 175.510 0.128 0.000 1.023 195 N CA -0.379 52.746 53.050 0.126 0.000 0.902 195 N CB 1.631 40.195 38.487 0.129 0.000 1.267 195 N HN 0.676 nan 8.380 nan 0.000 0.503 196 A N 2.780 125.648 122.820 0.081 0.000 2.312 196 A HA 0.644 4.962 4.320 -0.003 0.000 0.328 196 A C -0.450 177.165 177.584 0.051 0.000 1.158 196 A CA -0.549 51.535 52.037 0.077 0.000 0.821 196 A CB 0.445 19.478 19.000 0.056 0.000 1.170 196 A HN 0.640 nan 8.150 nan 0.000 0.490 197 L N 1.130 122.389 121.223 0.060 0.000 2.464 197 L HA 0.540 4.878 4.340 -0.003 0.000 0.264 197 L C 1.410 178.290 176.870 0.016 0.000 1.199 197 L CA 0.984 55.842 54.840 0.031 0.000 0.818 197 L CB 0.226 42.314 42.059 0.049 0.000 1.102 197 L HN 1.058 nan 8.230 nan 0.000 0.473 198 R N 1.758 122.259 120.500 0.002 0.000 2.751 198 R HA 0.545 4.883 4.340 -0.003 0.000 0.217 198 R C 0.337 176.638 176.300 0.000 0.000 1.436 198 R CA -0.344 55.756 56.100 -0.000 0.000 1.006 198 R CB -0.383 29.913 30.300 -0.007 0.000 2.065 198 R HN 0.691 nan 8.270 nan 0.000 0.525 199 E N 0.037 120.236 120.200 -0.002 0.000 3.136 199 E HA 0.429 4.777 4.350 -0.003 0.000 0.271 199 E C 0.228 176.826 176.600 -0.004 0.000 1.454 199 E CA 0.465 56.864 56.400 -0.002 0.000 1.194 199 E CB -0.102 29.596 29.700 -0.003 0.000 1.175 199 E HN 0.982 nan 8.360 nan 0.000 0.726 211 T N -0.355 114.170 114.554 -0.048 0.000 5.686 211 T HA 0.441 4.790 4.350 -0.003 0.000 0.270 211 T C 1.646 176.329 174.700 -0.028 0.000 2.206 211 T CA 2.069 64.148 62.100 -0.036 0.000 3.748 211 T CB -2.961 65.882 68.868 -0.041 0.000 0.697 211 T HN 3.209 nan 8.240 nan 0.000 1.085 212 T N -0.425 114.112 114.554 -0.028 0.000 3.177 212 T HA 0.470 4.818 4.350 -0.003 0.000 0.439 212 T C 1.638 176.325 174.700 -0.022 0.000 0.771 212 T CA 2.050 64.138 62.100 -0.020 0.000 2.254 212 T CB -1.781 67.078 68.868 -0.015 0.000 1.667 212 T HN 2.837 nan 8.240 nan 0.000 0.619 213 G N -1.236 107.548 108.800 -0.027 0.000 3.272 213 G HA2 0.416 4.375 3.960 -0.003 0.000 0.219 213 G HA3 0.416 4.375 3.960 -0.003 0.000 0.219 213 G C 1.198 176.066 174.900 -0.053 0.000 0.952 213 G CA 0.962 46.039 45.100 -0.037 0.000 0.833 213 G HN 1.714 nan 8.290 nan 0.000 0.608 214 G N 0.494 109.263 108.800 -0.051 0.000 2.838 214 G HA2 0.391 4.349 3.960 -0.003 0.000 0.210 214 G HA3 0.391 4.349 3.960 -0.003 0.000 0.210 214 G C 1.565 176.433 174.900 -0.053 0.000 1.153 214 G CA 1.700 46.760 45.100 -0.068 0.000 0.778 214 G HN 0.957 nan 8.290 nan 0.000 0.539 215 K N 0.978 121.368 120.400 -0.017 0.000 2.057 215 K HA 0.344 4.663 4.320 -0.003 0.000 0.207 215 K C 2.676 179.355 176.600 0.132 0.000 1.049 215 K CA 1.731 58.040 56.287 0.037 0.000 0.931 215 K CB -0.871 31.661 32.500 0.054 0.000 0.714 215 K HN 0.434 nan 8.250 nan 0.000 0.440 216 A N 0.481 123.373 122.820 0.120 0.000 1.854 216 A HA 0.150 4.468 4.320 -0.003 0.000 0.214 216 A C 2.373 180.109 177.584 0.254 0.000 1.192 216 A CA 1.502 53.673 52.037 0.224 0.000 0.611 216 A CB -0.499 18.600 19.000 0.164 0.000 0.832 216 A HN 0.450 nan 8.150 nan 0.000 0.442 217 L N 0.430 121.701 121.223 0.079 0.000 1.963 217 L HA -0.271 4.067 4.340 -0.003 0.000 0.220 217 L C 2.365 179.260 176.870 0.041 0.000 1.076 217 L CA 2.854 57.703 54.840 0.015 0.000 0.772 217 L CB -0.838 41.161 42.059 -0.100 0.000 0.892 217 L HN 0.545 nan 8.230 nan 0.000 0.435 218 K N -1.682 118.686 120.400 -0.054 0.000 2.148 218 K HA -0.296 4.022 4.320 -0.003 0.000 0.213 218 K C 1.970 178.411 176.600 -0.266 0.000 1.050 218 K CA 2.527 58.696 56.287 -0.196 0.000 0.932 218 K CB -0.396 31.884 32.500 -0.368 0.000 0.717 218 K HN 0.353 nan 8.250 nan 0.000 0.462 219 F N -1.454 118.456 119.950 -0.067 0.000 2.664 219 F HA 0.041 4.565 4.527 -0.005 0.000 0.296 219 F C 1.312 176.965 175.800 -0.245 0.000 1.125 219 F CA 0.372 58.266 58.000 -0.176 0.000 1.444 219 F CB 0.137 38.969 39.000 -0.281 0.000 1.114 219 F HN 0.019 nan 8.300 nan 0.000 0.576 220 Y N -0.311 120.062 120.300 0.123 0.000 2.449 220 Y HA 0.481 5.028 4.550 -0.004 0.000 0.254 220 Y C 1.123 177.053 175.900 0.050 0.000 1.140 220 Y CA -0.573 57.568 58.100 0.068 0.000 1.272 220 Y CB -0.298 38.175 38.460 0.022 0.000 1.114 220 Y HN -0.155 nan 8.280 nan 0.000 0.525 221 A N -0.563 122.354 122.820 0.162 0.000 2.301 221 A HA 0.424 4.743 4.320 -0.003 0.000 0.298 221 A C 1.059 178.696 177.584 0.087 0.000 1.185 221 A CA -0.081 52.032 52.037 0.127 0.000 0.830 221 A CB 0.542 19.605 19.000 0.105 0.000 1.112 221 A HN 0.234 nan 8.150 nan 0.000 0.508 222 S N 0.593 116.346 115.700 0.088 0.000 2.446 222 S HA 0.118 4.586 4.470 -0.003 0.000 0.225 222 S C 0.437 175.058 174.600 0.034 0.000 1.016 222 S CA 0.631 58.865 58.200 0.057 0.000 0.943 222 S CB 0.055 63.291 63.200 0.060 0.000 0.786 222 S HN 0.560 nan 8.310 nan 0.000 0.508 223 V N 1.952 121.895 119.914 0.048 0.000 2.686 223 V HA 0.467 4.585 4.120 -0.003 0.000 0.306 223 V C -0.825 175.299 176.094 0.051 0.000 1.065 223 V CA -0.793 61.526 62.300 0.032 0.000 0.894 223 V CB 2.032 33.871 31.823 0.027 0.000 1.004 223 V HN 0.128 nan 8.190 nan 0.000 0.424 224 R N 5.021 125.544 120.500 0.038 0.000 2.467 224 R HA 0.594 4.932 4.340 -0.003 0.000 0.299 224 R C -1.379 174.912 176.300 -0.015 0.000 1.120 224 R CA -0.576 55.562 56.100 0.063 0.000 0.940 224 R CB 1.683 32.057 30.300 0.123 0.000 1.161 224 R HN 0.557 nan 8.270 nan 0.000 0.506 225 L N 2.161 123.338 121.223 -0.077 0.000 2.312 225 L HA 0.304 4.642 4.340 -0.003 0.000 0.281 225 L C 0.309 176.894 176.870 -0.475 0.000 1.070 225 L CA -0.518 54.225 54.840 -0.162 0.000 0.805 225 L CB 1.062 43.080 42.059 -0.069 0.000 1.174 225 L HN 0.454 nan 8.230 nan 0.000 0.434 226 D N 3.471 123.572 120.400 -0.499 0.000 2.473 226 D HA 0.228 4.866 4.640 -0.003 0.000 0.226 226 D C -0.639 175.463 176.300 -0.330 0.000 1.089 226 D CA -0.359 53.172 54.000 -0.782 0.000 0.883 226 D CB 1.319 41.854 40.800 -0.442 0.000 1.029 226 D HN 0.092 nan 8.370 nan 0.000 0.517 227 V N 4.272 124.032 119.914 -0.257 0.000 2.583 227 V HA 0.415 4.533 4.120 -0.003 0.000 0.287 227 V C 0.732 176.785 176.094 -0.068 0.000 1.051 227 V CA -0.283 61.955 62.300 -0.103 0.000 1.010 227 V CB 1.202 33.009 31.823 -0.027 0.000 0.988 227 V HN 0.439 nan 8.190 nan 0.000 0.478 228 R N 2.068 122.523 120.500 -0.077 0.000 2.698 228 R HA 0.593 4.931 4.340 -0.003 0.000 0.275 228 R C -0.807 175.449 176.300 -0.074 0.000 1.001 228 R CA -0.996 55.072 56.100 -0.054 0.000 0.896 228 R CB 2.188 32.459 30.300 -0.048 0.000 1.218 228 R HN 0.755 nan 8.270 nan 0.000 0.462 229 R N 2.551 123.025 120.500 -0.044 0.000 2.500 229 R HA 0.373 4.711 4.340 -0.003 0.000 0.277 229 R C 0.612 176.884 176.300 -0.047 0.000 1.026 229 R CA 0.142 56.214 56.100 -0.048 0.000 1.058 229 R CB 0.661 30.947 30.300 -0.023 0.000 1.078 229 R HN 0.739 nan 8.270 nan 0.000 0.509 230 I N -3.296 117.243 120.570 -0.051 0.000 5.080 230 I HA 0.495 4.663 4.170 -0.003 0.000 0.356 230 I C -0.253 175.847 176.117 -0.029 0.000 1.231 230 I CA -0.053 61.223 61.300 -0.041 0.000 1.458 230 I CB 0.519 38.487 38.000 -0.053 0.000 1.672 230 I HN 0.563 nan 8.210 nan 0.000 0.568 231 E N 0.968 121.152 120.200 -0.027 0.000 2.388 231 E HA 0.634 4.982 4.350 -0.003 0.000 0.281 231 E C -1.145 175.450 176.600 -0.008 0.000 1.046 231 E CA -0.484 55.908 56.400 -0.014 0.000 0.825 231 E CB 1.253 30.945 29.700 -0.013 0.000 1.243 231 E HN 0.124 nan 8.360 nan 0.000 0.438 232 T N 2.348 116.901 114.554 -0.001 0.000 2.743 232 T HA 0.417 4.766 4.350 -0.003 0.000 0.292 232 T C 0.407 175.111 174.700 0.008 0.000 0.972 232 T CA -0.379 61.723 62.100 0.004 0.000 0.967 232 T CB -0.195 68.676 68.868 0.004 0.000 0.926 232 T HN 0.455 nan 8.240 nan 0.000 0.459 233 L N 3.728 124.958 121.223 0.012 0.000 2.505 233 L HA 0.113 4.451 4.340 -0.003 0.000 0.275 233 L C 2.054 178.933 176.870 0.015 0.000 1.264 233 L CA -0.318 54.531 54.840 0.015 0.000 1.148 233 L CB -0.684 41.388 42.059 0.020 0.000 1.377 233 L HN 0.826 nan 8.230 nan 0.000 0.442 234 K N 2.121 122.529 120.400 0.013 0.000 2.097 234 K HA -0.035 4.283 4.320 -0.003 0.000 0.205 234 K C 1.230 177.837 176.600 0.012 0.000 1.050 234 K CA 2.085 58.379 56.287 0.012 0.000 0.938 234 K CB -1.064 31.443 32.500 0.010 0.000 0.718 234 K HN 0.780 nan 8.250 nan 0.000 0.442 235 D N -2.394 118.014 120.400 0.014 0.000 4.134 235 D HA -0.176 4.463 4.640 -0.003 0.000 0.141 235 D C 1.630 177.936 176.300 0.010 0.000 0.779 235 D CA 2.192 56.200 54.000 0.013 0.000 1.126 235 D CB -1.839 38.968 40.800 0.012 0.000 0.523 235 D HN 1.378 nan 8.370 nan 0.000 0.513 236 G N -0.502 108.303 108.800 0.009 0.000 3.397 236 G HA2 0.565 4.523 3.960 -0.003 0.000 0.248 236 G HA3 0.565 4.523 3.960 -0.003 0.000 0.248 236 G C 1.469 176.375 174.900 0.010 0.000 1.284 236 G CA 2.053 47.158 45.100 0.008 0.000 1.570 236 G HN 2.478 nan 8.290 nan 0.000 0.587 237 T N 0.207 114.767 114.554 0.010 0.000 4.210 237 T HA -0.187 4.161 4.350 -0.003 0.000 0.329 237 T C 0.292 174.998 174.700 0.010 0.000 0.793 237 T CA 1.426 63.532 62.100 0.010 0.000 1.935 237 T CB -2.064 66.810 68.868 0.010 0.000 1.918 237 T HN 0.925 nan 8.240 nan 0.000 0.875 238 D N -1.329 119.077 120.400 0.010 0.000 2.966 238 D HA 0.595 5.234 4.640 -0.003 0.000 0.222 238 D C -0.099 176.207 176.300 0.011 0.000 1.292 238 D CA 0.088 54.094 54.000 0.010 0.000 0.907 238 D CB 1.063 41.869 40.800 0.010 0.000 1.621 238 D HN 1.028 nan 8.370 nan 0.000 0.557 239 A N 1.927 124.753 122.820 0.010 0.000 2.584 239 A HA 0.344 4.662 4.320 -0.003 0.000 0.239 239 A C 0.696 178.289 177.584 0.014 0.000 1.043 239 A CA 0.153 52.198 52.037 0.012 0.000 0.756 239 A CB 0.317 19.323 19.000 0.011 0.000 0.963 239 A HN 0.494 nan 8.150 nan 0.000 0.511 240 V N 2.794 122.719 119.914 0.017 0.000 3.669 240 V HA 0.497 4.616 4.120 -0.003 0.000 0.203 240 V C 1.441 177.551 176.094 0.027 0.000 1.149 240 V CA 1.057 63.370 62.300 0.021 0.000 1.346 240 V CB -0.450 31.385 31.823 0.020 0.000 1.510 240 V HN 1.145 nan 8.190 nan 0.000 0.506 241 G N -0.349 108.469 108.800 0.030 0.000 3.135 241 G HA2 0.550 4.508 3.960 -0.003 0.000 0.278 241 G HA3 0.550 4.508 3.960 -0.003 0.000 0.278 241 G C -1.819 173.100 174.900 0.031 0.000 1.302 241 G CA -0.639 44.484 45.100 0.039 0.000 0.880 241 G HN 0.390 nan 8.290 nan 0.000 0.574 242 N N -0.555 118.166 118.700 0.036 0.000 2.284 242 N HA 0.517 5.255 4.740 -0.003 0.000 0.300 242 N C -0.535 174.983 175.510 0.013 0.000 1.047 242 N CA -0.747 52.314 53.050 0.019 0.000 0.821 242 N CB 2.412 40.906 38.487 0.011 0.000 1.337 242 N HN 0.584 nan 8.380 nan 0.000 0.482 243 R N 0.711 121.203 120.500 -0.012 0.000 2.390 243 R HA 0.477 4.815 4.340 -0.003 0.000 0.291 243 R C -0.761 175.468 176.300 -0.118 0.000 1.070 243 R CA 0.085 56.157 56.100 -0.046 0.000 1.014 243 R CB 0.440 30.718 30.300 -0.037 0.000 1.007 243 R HN 0.477 nan 8.270 nan 0.000 0.466 244 T N 3.657 118.056 114.554 -0.259 0.000 2.912 244 T HA 0.432 4.781 4.350 -0.003 0.000 0.288 244 T C -1.009 173.392 174.700 -0.497 0.000 1.030 244 T CA -0.742 61.118 62.100 -0.400 0.000 1.020 244 T CB 1.230 69.754 68.868 -0.573 0.000 1.056 244 T HN 0.572 nan 8.240 nan 0.000 0.480 245 R N 1.619 121.910 120.500 -0.349 0.000 2.575 245 R HA 0.694 5.033 4.340 -0.003 0.000 0.293 245 R C -2.002 174.175 176.300 -0.204 0.000 0.983 245 R CA -0.506 55.441 56.100 -0.255 0.000 0.887 245 R CB 1.231 31.450 30.300 -0.135 0.000 1.184 245 R HN 0.434 nan 8.270 nan 0.000 0.445 246 V N 4.566 124.391 119.914 -0.147 0.000 2.487 246 V HA 0.362 4.481 4.120 -0.003 0.000 0.298 246 V C -0.453 175.624 176.094 -0.028 0.000 1.028 246 V CA -0.778 61.483 62.300 -0.065 0.000 0.860 246 V CB 1.735 33.582 31.823 0.040 0.000 0.991 246 V HN 0.701 nan 8.190 nan 0.000 0.427 247 K N 3.534 123.909 120.400 -0.042 0.000 2.185 247 K HA 0.604 4.922 4.320 -0.003 0.000 0.269 247 K C -0.841 175.761 176.600 0.003 0.000 0.987 247 K CA -0.564 55.724 56.287 0.002 0.000 0.865 247 K CB 1.783 34.294 32.500 0.018 0.000 1.090 247 K HN 0.462 nan 8.250 nan 0.000 0.450 248 V N 6.832 126.771 119.914 0.042 0.000 2.162 248 V HA -0.009 4.110 4.120 -0.003 0.000 0.255 248 V C 1.421 177.554 176.094 0.065 0.000 1.304 248 V CA -0.265 62.050 62.300 0.025 0.000 1.198 248 V CB -0.034 31.794 31.823 0.010 0.000 1.333 248 V HN 0.808 nan 8.190 nan 0.000 0.493 249 V N 1.078 121.054 119.914 0.104 0.000 2.469 249 V HA -0.044 4.074 4.120 -0.003 0.000 0.251 249 V C 0.908 177.057 176.094 0.093 0.000 1.064 249 V CA 1.500 63.938 62.300 0.230 0.000 1.066 249 V CB -0.352 31.607 31.823 0.227 0.000 0.667 249 V HN 0.688 nan 8.190 nan 0.000 0.461 250 K N 0.916 121.309 120.400 -0.012 0.000 2.482 250 K HA 0.454 4.772 4.320 -0.003 0.000 0.251 250 K C -1.496 175.043 176.600 -0.103 0.000 0.936 250 K CA -0.619 55.610 56.287 -0.098 0.000 0.791 250 K CB 1.433 33.915 32.500 -0.029 0.000 1.213 250 K HN 0.359 nan 8.250 nan 0.000 0.428 251 N N 3.861 122.467 118.700 -0.157 0.000 2.519 251 N HA 0.190 4.928 4.740 -0.003 0.000 0.291 251 N C -1.189 174.266 175.510 -0.092 0.000 1.107 251 N CA -0.429 52.560 53.050 -0.101 0.000 0.904 251 N CB 1.528 39.953 38.487 -0.105 0.000 1.500 251 N HN 0.659 nan 8.380 nan 0.000 0.510 252 K N 2.168 122.542 120.400 -0.044 0.000 2.493 252 K HA 0.174 4.492 4.320 -0.003 0.000 0.207 252 K C 0.862 177.457 176.600 -0.009 0.000 1.033 252 K CA 0.097 56.369 56.287 -0.025 0.000 1.161 252 K CB 0.593 33.092 32.500 -0.001 0.000 0.873 252 K HN 0.441 nan 8.250 nan 0.000 0.491 253 V N -4.251 115.653 119.914 -0.016 0.000 3.372 253 V HA 0.294 4.412 4.120 -0.003 0.000 0.304 253 V C -0.118 175.969 176.094 -0.013 0.000 1.530 253 V CA -0.461 61.835 62.300 -0.006 0.000 1.080 253 V CB 0.791 32.615 31.823 0.002 0.000 0.929 253 V HN 0.090 nan 8.190 nan 0.000 0.455 254 S N 0.111 115.794 115.700 -0.028 0.000 2.611 254 S HA 0.604 5.072 4.470 -0.003 0.000 0.270 254 S C -3.274 171.292 174.600 -0.055 0.000 1.131 254 S CA -0.571 57.612 58.200 -0.029 0.000 0.826 254 S CB 1.856 65.044 63.200 -0.021 0.000 1.095 254 S HN 0.099 nan 8.310 nan 0.000 0.461 255 P HA 0.230 nan 4.420 nan 0.000 0.262 255 P C -2.358 174.867 177.300 -0.125 0.000 1.199 255 P CA -0.580 62.480 63.100 -0.066 0.000 0.763 255 P CB 0.027 31.719 31.700 -0.014 0.000 0.790 256 P HA 0.129 nan 4.420 nan 0.000 0.274 256 P C -0.209 176.824 177.300 -0.445 0.000 1.256 256 P CA -0.026 62.756 63.100 -0.531 0.000 0.795 256 P CB 0.347 31.488 31.700 -0.931 0.000 1.038 257 F N -3.986 115.973 119.950 0.014 0.000 2.628 257 F HA -0.176 4.349 4.527 -0.004 0.000 0.319 257 F C 0.862 176.670 175.800 0.013 0.000 0.645 257 F CA 0.270 58.278 58.000 0.012 0.000 1.499 257 F CB -2.266 36.741 39.000 0.012 0.000 1.900 257 F HN 0.233 nan 8.300 nan 0.000 0.308 258 K N 1.276 121.759 120.400 0.137 0.000 2.132 258 K HA 0.482 4.800 4.320 -0.003 0.000 0.240 258 K C 0.380 177.030 176.600 0.084 0.000 1.036 258 K CA -0.213 56.132 56.287 0.097 0.000 0.888 258 K CB 0.671 33.209 32.500 0.062 0.000 1.071 258 K HN 0.377 nan 8.250 nan 0.000 0.502 259 Q N -0.908 118.932 119.800 0.067 0.000 2.345 259 Q HA 0.565 4.903 4.340 -0.003 0.000 0.275 259 Q C -1.682 174.348 176.000 0.051 0.000 1.063 259 Q CA -0.681 55.152 55.803 0.050 0.000 0.819 259 Q CB 2.559 31.320 28.738 0.038 0.000 1.356 259 Q HN 0.711 nan 8.270 nan 0.000 0.418 260 A N 2.330 125.178 122.820 0.047 0.000 2.475 260 A HA 0.705 5.023 4.320 -0.003 0.000 0.301 260 A C -1.347 176.242 177.584 0.008 0.000 1.059 260 A CA -0.598 51.481 52.037 0.070 0.000 0.710 260 A CB 1.737 20.820 19.000 0.139 0.000 1.288 260 A HN 0.674 nan 8.150 nan 0.000 0.408 261 E N 0.372 120.579 120.200 0.011 0.000 2.238 261 E HA 0.686 5.034 4.350 -0.003 0.000 0.267 261 E C -1.688 174.917 176.600 0.007 0.000 0.887 261 E CA -0.468 55.867 56.400 -0.109 0.000 0.769 261 E CB 2.374 32.035 29.700 -0.065 0.000 1.187 261 E HN 0.611 nan 8.360 nan 0.000 0.416 262 F N -1.153 118.802 119.950 0.009 0.000 2.650 262 F HA 0.440 4.965 4.527 -0.003 0.000 0.310 262 F C -1.026 174.782 175.800 0.014 0.000 1.112 262 F CA -1.380 56.623 58.000 0.005 0.000 0.986 262 F CB 0.752 39.752 39.000 -0.000 0.000 1.285 262 F HN 0.105 nan 8.300 nan 0.000 0.440 263 D N 2.623 123.186 120.400 0.271 0.000 2.339 263 D HA 0.592 5.230 4.640 -0.003 0.000 0.245 263 D C -0.217 176.240 176.300 0.262 0.000 1.115 263 D CA 0.241 54.351 54.000 0.184 0.000 0.917 263 D CB 1.477 42.338 40.800 0.102 0.000 1.192 263 D HN 0.633 nan 8.370 nan 0.000 0.428 264 I N 1.871 122.554 120.570 0.187 0.000 2.576 264 I HA 0.126 4.294 4.170 -0.003 0.000 0.279 264 I C -0.373 175.820 176.117 0.127 0.000 1.114 264 I CA -0.515 60.900 61.300 0.191 0.000 1.076 264 I CB 0.831 38.969 38.000 0.230 0.000 1.212 264 I HN 0.041 nan 8.210 nan 0.000 0.472 265 L N 4.395 125.680 121.223 0.104 0.000 2.464 265 L HA 0.316 4.654 4.340 -0.003 0.000 0.264 265 L C 0.882 177.807 176.870 0.092 0.000 1.199 265 L CA -0.445 54.441 54.840 0.078 0.000 0.818 265 L CB -0.096 41.997 42.059 0.057 0.000 1.102 265 L HN 0.627 nan 8.230 nan 0.000 0.473 266 Y N 0.081 120.422 120.300 0.069 0.000 2.712 266 Y HA 0.336 4.885 4.550 -0.003 0.000 0.333 266 Y C 1.504 177.462 175.900 0.097 0.000 1.225 266 Y CA -0.282 57.861 58.100 0.071 0.000 1.499 266 Y CB -0.231 38.254 38.460 0.042 0.000 1.288 266 Y HN 0.901 nan 8.280 nan 0.000 0.575 267 G N 0.368 109.257 108.800 0.149 0.000 2.562 267 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.241 267 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.241 267 G C 0.214 175.219 174.900 0.174 0.000 1.120 267 G CA 0.760 45.971 45.100 0.184 0.000 0.673 267 G HN 1.130 nan 8.290 nan 0.000 0.519 268 Q N 0.445 120.317 119.800 0.120 0.000 2.205 268 Q HA 0.575 4.913 4.340 -0.003 0.000 0.249 268 Q C 0.879 176.930 176.000 0.084 0.000 0.948 268 Q CA -0.319 55.510 55.803 0.043 0.000 0.895 268 Q CB 1.661 30.417 28.738 0.030 0.000 1.249 268 Q HN 0.434 nan 8.270 nan 0.000 0.458 269 G N 0.350 109.154 108.800 0.008 0.000 2.574 269 G HA2 0.380 4.338 3.960 -0.003 0.000 0.248 269 G HA3 0.380 4.338 3.960 -0.003 0.000 0.248 269 G C -0.139 174.874 174.900 0.188 0.000 1.422 269 G CA -0.969 44.185 45.100 0.090 0.000 1.051 269 G HN 0.585 nan 8.290 nan 0.000 0.560 270 I N 1.405 122.167 120.570 0.320 0.000 2.872 270 I HA -0.079 4.089 4.170 -0.003 0.000 0.287 270 I C 1.112 177.234 176.117 0.008 0.000 1.197 270 I CA 0.320 61.676 61.300 0.093 0.000 1.390 270 I CB 0.470 38.337 38.000 -0.222 0.000 1.400 270 I HN 0.224 nan 8.210 nan 0.000 0.544 271 S N 6.779 122.506 115.700 0.044 0.000 2.506 271 S HA 0.013 4.481 4.470 -0.003 0.000 0.291 271 S C 1.417 175.992 174.600 -0.041 0.000 1.230 271 S CA -0.254 57.949 58.200 0.005 0.000 1.107 271 S CB 0.189 63.404 63.200 0.024 0.000 0.942 271 S HN 0.675 nan 8.310 nan 0.000 0.502 272 R N 3.905 124.361 120.500 -0.072 0.000 2.070 272 R HA -0.133 4.205 4.340 -0.003 0.000 0.232 272 R C 1.677 177.925 176.300 -0.086 0.000 1.138 272 R CA 2.263 58.304 56.100 -0.098 0.000 0.936 272 R CB -0.356 29.881 30.300 -0.105 0.000 0.839 272 R HN 0.648 nan 8.270 nan 0.000 0.429 273 E N -0.167 119.986 120.200 -0.078 0.000 2.097 273 E HA -0.137 4.211 4.350 -0.003 0.000 0.196 273 E C 1.763 178.314 176.600 -0.082 0.000 1.000 273 E CA 1.492 57.842 56.400 -0.084 0.000 0.804 273 E CB -0.644 29.012 29.700 -0.074 0.000 0.740 273 E HN 0.613 nan 8.360 nan 0.000 0.454 274 G N 0.259 109.026 108.800 -0.055 0.000 2.639 274 G HA2 -0.362 3.597 3.960 -0.003 0.000 0.216 274 G HA3 -0.362 3.597 3.960 -0.003 0.000 0.216 274 G C 1.770 176.647 174.900 -0.038 0.000 1.267 274 G CA 1.409 46.486 45.100 -0.037 0.000 0.801 274 G HN 0.298 nan 8.290 nan 0.000 0.592 275 S N 0.548 116.236 115.700 -0.019 0.000 2.407 275 S HA -0.219 4.250 4.470 -0.003 0.000 0.244 275 S C 2.362 176.930 174.600 -0.053 0.000 1.077 275 S CA 1.660 59.849 58.200 -0.019 0.000 1.159 275 S CB -0.555 62.616 63.200 -0.049 0.000 1.045 275 S HN 0.345 nan 8.310 nan 0.000 0.438 276 L N 0.684 121.852 121.223 -0.092 0.000 1.997 276 L HA -0.193 4.145 4.340 -0.003 0.000 0.216 276 L C 2.271 179.069 176.870 -0.120 0.000 1.074 276 L CA 1.573 56.338 54.840 -0.125 0.000 0.763 276 L CB -0.689 41.282 42.059 -0.146 0.000 0.890 276 L HN 0.332 nan 8.230 nan 0.000 0.434 277 I N -0.616 119.872 120.570 -0.137 0.000 2.567 277 I HA -0.248 3.920 4.170 -0.003 0.000 0.257 277 I C 1.940 177.999 176.117 -0.097 0.000 1.184 277 I CA 0.814 62.001 61.300 -0.189 0.000 1.451 277 I CB -0.349 37.445 38.000 -0.342 0.000 1.089 277 I HN 0.335 nan 8.210 nan 0.000 0.441 278 D N 0.798 121.175 120.400 -0.039 0.000 2.191 278 D HA -0.066 4.572 4.640 -0.003 0.000 0.221 278 D C 2.255 178.592 176.300 0.062 0.000 1.006 278 D CA 1.019 55.036 54.000 0.029 0.000 0.910 278 D CB -0.364 40.461 40.800 0.041 0.000 1.031 278 D HN 0.156 nan 8.370 nan 0.000 0.447 279 M N 1.101 120.738 119.600 0.061 0.000 2.153 279 M HA -0.187 4.291 4.480 -0.003 0.000 0.253 279 M C 2.199 178.588 176.300 0.148 0.000 1.081 279 M CA 1.815 57.193 55.300 0.129 0.000 1.076 279 M CB -0.766 31.857 32.600 0.039 0.000 1.350 279 M HN 0.109 nan 8.290 nan 0.000 0.401 280 G N -0.095 108.726 108.800 0.034 0.000 2.511 280 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.216 280 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.216 280 G C 1.418 176.442 174.900 0.207 0.000 1.218 280 G CA 1.105 46.235 45.100 0.050 0.000 0.788 280 G HN 0.325 nan 8.290 nan 0.000 0.560 281 V N 2.340 122.360 119.914 0.176 0.000 2.220 281 V HA -0.312 3.806 4.120 -0.003 0.000 0.250 281 V C 2.912 179.104 176.094 0.163 0.000 1.056 281 V CA 2.863 65.285 62.300 0.205 0.000 1.016 281 V CB -0.914 31.044 31.823 0.225 0.000 0.639 281 V HN 0.853 nan 8.190 nan 0.000 0.446 282 E N -0.282 119.982 120.200 0.108 0.000 2.049 282 E HA -0.306 4.042 4.350 -0.003 0.000 0.198 282 E C 1.830 178.406 176.600 -0.040 0.000 1.007 282 E CA 2.099 58.499 56.400 -0.001 0.000 0.809 282 E CB -0.619 29.035 29.700 -0.076 0.000 0.749 282 E HN 0.732 nan 8.360 nan 0.000 0.450 283 H N 0.481 119.658 119.070 0.177 0.000 2.562 283 H HA 0.089 4.643 4.556 -0.003 0.000 0.274 283 H C 1.232 176.790 175.328 0.384 0.000 1.038 283 H CA 0.715 56.933 56.048 0.283 0.000 1.161 283 H CB 0.065 30.023 29.762 0.328 0.000 1.318 283 H HN 0.567 nan 8.280 nan 0.000 0.617 284 G N 0.990 109.979 108.800 0.314 0.000 2.256 284 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.279 284 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.279 284 G C 0.743 175.822 174.900 0.298 0.000 0.998 284 G CA 0.768 46.013 45.100 0.241 0.000 0.720 284 G HN 0.363 nan 8.290 nan 0.000 0.521 285 F N -0.416 119.630 119.950 0.160 0.000 2.259 285 F HA 0.292 4.817 4.527 -0.003 0.000 0.298 285 F C 1.841 177.805 175.800 0.273 0.000 1.088 285 F CA 0.586 58.705 58.000 0.199 0.000 1.358 285 F CB 0.081 39.173 39.000 0.153 0.000 1.040 285 F HN 0.319 nan 8.300 nan 0.000 0.505 286 I N 1.028 121.855 120.570 0.428 0.000 2.330 286 I HA 0.270 4.438 4.170 -0.003 0.000 0.286 286 I C 0.016 176.318 176.117 0.308 0.000 1.025 286 I CA -0.654 60.866 61.300 0.367 0.000 1.197 286 I CB 0.409 38.554 38.000 0.242 0.000 1.358 286 I HN -0.090 nan 8.210 nan 0.000 0.467 287 R N 6.548 127.210 120.500 0.270 0.000 2.349 287 R HA 0.780 5.118 4.340 -0.003 0.000 0.299 287 R C -0.935 175.479 176.300 0.190 0.000 1.027 287 R CA -0.206 56.008 56.100 0.190 0.000 0.958 287 R CB 1.189 31.569 30.300 0.134 0.000 1.047 287 R HN 0.676 nan 8.270 nan 0.000 0.468 288 K N 1.186 121.661 120.400 0.125 0.000 2.653 288 K HA 0.464 4.782 4.320 -0.003 0.000 0.274 288 K C -1.417 175.123 176.600 -0.099 0.000 0.974 288 K CA -0.166 56.142 56.287 0.035 0.000 0.868 288 K CB 1.463 34.051 32.500 0.147 0.000 1.408 288 K HN 0.731 nan 8.250 nan 0.000 0.397 289 S N -1.180 114.446 115.700 -0.123 0.000 2.712 289 S HA 0.673 5.142 4.470 -0.003 0.000 0.279 289 S C 0.415 174.988 174.600 -0.044 0.000 1.025 289 S CA 0.999 59.120 58.200 -0.131 0.000 0.861 289 S CB 0.556 63.712 63.200 -0.072 0.000 1.091 289 S HN 2.706 nan 8.310 nan 0.000 0.457 290 G N 0.909 109.692 108.800 -0.027 0.000 2.148 290 G HA2 0.019 3.977 3.960 -0.003 0.000 0.157 290 G HA3 0.019 3.977 3.960 -0.003 0.000 0.157 290 G C 0.360 175.323 174.900 0.105 0.000 1.012 290 G CA 0.508 45.624 45.100 0.027 0.000 0.677 290 G HN 1.948 nan 8.290 nan 0.000 0.506 291 S N -2.613 113.096 115.700 0.015 0.000 3.593 291 S HA -0.172 4.296 4.470 -0.003 0.000 0.301 291 S C 0.204 174.775 174.600 -0.048 0.000 1.209 291 S CA 1.632 59.820 58.200 -0.021 0.000 0.878 291 S CB -1.628 61.614 63.200 0.069 0.000 1.000 291 S HN 1.151 nan 8.310 nan 0.000 0.578 292 W N -0.270 120.868 121.300 -0.269 0.000 2.929 292 W HA 0.769 5.427 4.660 -0.003 0.000 0.345 292 W C -0.680 175.617 176.519 -0.369 0.000 1.151 292 W CA -0.741 56.477 57.345 -0.210 0.000 1.111 292 W CB 0.824 30.221 29.460 -0.105 0.000 1.449 292 W HN 0.053 nan 8.180 nan 0.000 0.572 293 F N 1.545 121.518 119.950 0.038 0.000 2.547 293 F HA 0.564 5.089 4.527 -0.003 0.000 0.316 293 F C 0.286 176.119 175.800 0.055 0.000 1.121 293 F CA -0.875 57.139 58.000 0.024 0.000 0.911 293 F CB 1.869 40.826 39.000 -0.071 0.000 1.179 293 F HN 0.106 nan 8.300 nan 0.000 0.443 294 T N 0.574 115.325 114.554 0.329 0.000 2.900 294 T HA 0.620 4.968 4.350 -0.003 0.000 0.303 294 T C -2.024 172.854 174.700 0.296 0.000 1.142 294 T CA -0.760 61.479 62.100 0.232 0.000 1.007 294 T CB 1.962 70.931 68.868 0.168 0.000 1.156 294 T HN 0.467 nan 8.240 nan 0.000 0.490 295 Y N 1.443 121.812 120.300 0.116 0.000 2.354 295 Y HA 0.543 5.091 4.550 -0.003 0.000 0.330 295 Y C 0.246 176.216 175.900 0.117 0.000 1.011 295 Y CA -0.871 57.309 58.100 0.134 0.000 1.099 295 Y CB 1.674 40.227 38.460 0.153 0.000 1.179 295 Y HN 1.048 nan 8.280 nan 0.000 0.442 296 E N 4.342 124.222 120.200 -0.533 0.000 2.440 296 E HA -0.198 4.150 4.350 -0.003 0.000 0.246 296 E C 1.067 177.530 176.600 -0.228 0.000 1.165 296 E CA 1.914 58.000 56.400 -0.523 0.000 0.726 296 E CB -1.313 27.828 29.700 -0.931 0.000 1.271 296 E HN 1.476 nan 8.360 nan 0.000 0.397 297 G N -1.103 107.640 108.800 -0.094 0.000 2.205 297 G HA2 -0.372 3.587 3.960 -0.003 0.000 0.261 297 G HA3 -0.372 3.587 3.960 -0.003 0.000 0.261 297 G C 0.104 175.007 174.900 0.004 0.000 0.980 297 G CA 0.303 45.384 45.100 -0.031 0.000 0.632 297 G HN 0.432 nan 8.290 nan 0.000 0.533 298 E N 0.396 120.607 120.200 0.017 0.000 2.338 298 E HA 0.400 4.748 4.350 -0.003 0.000 0.272 298 E C 0.201 176.814 176.600 0.022 0.000 1.029 298 E CA -0.402 56.034 56.400 0.060 0.000 0.872 298 E CB 0.658 30.452 29.700 0.157 0.000 1.015 298 E HN 0.206 nan 8.360 nan 0.000 0.417 299 Q N 2.816 122.606 119.800 -0.017 0.000 2.348 299 Q HA 0.033 4.371 4.340 -0.003 0.000 0.251 299 Q C 0.070 175.836 176.000 -0.390 0.000 1.113 299 Q CA 0.129 55.922 55.803 -0.017 0.000 0.902 299 Q CB 0.342 29.134 28.738 0.091 0.000 1.333 299 Q HN 0.483 nan 8.270 nan 0.000 0.457 300 L N 1.834 122.816 121.223 -0.402 0.000 2.102 300 L HA 0.379 4.717 4.340 -0.003 0.000 0.202 300 L C 1.013 177.568 176.870 -0.525 0.000 1.076 300 L CA 1.534 55.870 54.840 -0.840 0.000 0.761 300 L CB -0.482 41.404 42.059 -0.288 0.000 0.921 300 L HN 0.772 nan 8.230 nan 0.000 0.444 301 G N -3.357 105.237 108.800 -0.343 0.000 2.317 301 G HA2 0.301 4.259 3.960 -0.003 0.000 0.445 301 G HA3 0.301 4.259 3.960 -0.003 0.000 0.445 301 G C -0.291 174.125 174.900 -0.807 0.000 1.486 301 G CA -0.133 44.615 45.100 -0.587 0.000 0.991 301 G HN 0.088 nan 8.290 nan 0.000 0.660 302 Q N -0.993 118.031 119.800 -1.293 0.000 2.291 302 Q HA 0.590 4.928 4.340 -0.003 0.000 0.211 302 Q C 1.146 176.910 176.000 -0.393 0.000 0.925 302 Q CA 1.579 56.723 55.803 -1.099 0.000 0.949 302 Q CB 0.418 28.326 28.738 -1.383 0.000 1.015 302 Q HN 2.401 nan 8.270 nan 0.000 0.477 303 G N -1.249 107.477 108.800 -0.124 0.000 2.698 303 G HA2 0.378 4.336 3.960 -0.003 0.000 0.293 303 G HA3 0.378 4.336 3.960 -0.003 0.000 0.293 303 G C 0.239 175.234 174.900 0.158 0.000 1.437 303 G CA 0.048 45.160 45.100 0.020 0.000 0.852 303 G HN 0.120 nan 8.290 nan 0.000 0.499 304 K N -0.265 120.257 120.400 0.203 0.000 2.103 304 K HA -0.119 4.199 4.320 -0.003 0.000 0.207 304 K C 1.883 178.459 176.600 -0.040 0.000 1.048 304 K CA 1.800 58.133 56.287 0.077 0.000 0.930 304 K CB 0.035 32.584 32.500 0.082 0.000 0.716 304 K HN 0.457 nan 8.250 nan 0.000 0.444 305 E N 0.956 121.153 120.200 -0.004 0.000 2.017 305 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 305 E C 1.867 178.454 176.600 -0.021 0.000 0.997 305 E CA 0.964 57.354 56.400 -0.016 0.000 0.804 305 E CB -0.465 29.233 29.700 -0.003 0.000 0.757 305 E HN 0.414 nan 8.360 nan 0.000 0.448 306 N N 0.952 119.636 118.700 -0.027 0.000 2.091 306 N HA -0.207 4.531 4.740 -0.003 0.000 0.193 306 N C 1.813 177.322 175.510 -0.001 0.000 1.021 306 N CA 1.547 54.581 53.050 -0.028 0.000 0.862 306 N CB -0.202 38.228 38.487 -0.095 0.000 1.018 306 N HN 0.122 nan 8.380 nan 0.000 0.429 307 A N 1.770 124.560 122.820 -0.049 0.000 1.845 307 A HA -0.148 4.170 4.320 -0.003 0.000 0.215 307 A C 2.273 179.840 177.584 -0.028 0.000 1.195 307 A CA 1.199 53.189 52.037 -0.079 0.000 0.616 307 A CB -0.686 18.085 19.000 -0.380 0.000 0.832 307 A HN 0.207 nan 8.150 nan 0.000 0.443 308 R N -0.332 120.117 120.500 -0.085 0.000 2.113 308 R HA -0.264 4.075 4.340 -0.003 0.000 0.244 308 R C 2.502 178.791 176.300 -0.018 0.000 1.142 308 R CA 2.682 58.745 56.100 -0.062 0.000 0.953 308 R CB -0.426 29.841 30.300 -0.054 0.000 0.860 308 R HN 0.526 nan 8.270 nan 0.000 0.438 309 K N 0.260 120.665 120.400 0.009 0.000 2.026 309 K HA -0.181 4.137 4.320 -0.003 0.000 0.208 309 K C 1.798 178.426 176.600 0.045 0.000 1.048 309 K CA 1.615 57.915 56.287 0.020 0.000 0.929 309 K CB -1.182 31.337 32.500 0.031 0.000 0.713 309 K HN 0.293 nan 8.250 nan 0.000 0.439 310 F N 1.295 121.214 119.950 -0.052 0.000 2.011 310 F HA -0.188 4.337 4.527 -0.003 0.000 0.296 310 F C 2.047 177.825 175.800 -0.036 0.000 1.144 310 F CA 1.984 59.965 58.000 -0.033 0.000 1.185 310 F CB -0.611 38.373 39.000 -0.027 0.000 0.961 310 F HN 0.080 nan 8.300 nan 0.000 0.485 311 L N 0.484 121.713 121.223 0.009 0.000 2.013 311 L HA -0.255 4.083 4.340 -0.003 0.000 0.212 311 L C 2.892 179.675 176.870 -0.145 0.000 1.073 311 L CA 2.250 57.026 54.840 -0.108 0.000 0.753 311 L CB -1.938 40.090 42.059 -0.051 0.000 0.890 311 L HN 0.346 nan 8.230 nan 0.000 0.432 312 L N -1.573 119.592 121.223 -0.095 0.000 2.081 312 L HA -0.255 4.083 4.340 -0.003 0.000 0.212 312 L C 2.375 179.179 176.870 -0.109 0.000 1.080 312 L CA 2.590 57.378 54.840 -0.087 0.000 0.754 312 L CB -1.302 40.724 42.059 -0.055 0.000 0.893 312 L HN 0.446 nan 8.230 nan 0.000 0.433 313 E N -0.607 119.507 120.200 -0.144 0.000 2.038 313 E HA -0.028 4.320 4.350 -0.003 0.000 0.190 313 E C 0.732 177.208 176.600 -0.206 0.000 0.967 313 E CA 0.376 56.684 56.400 -0.152 0.000 0.816 313 E CB -0.097 29.525 29.700 -0.130 0.000 0.784 313 E HN 0.644 nan 8.360 nan 0.000 0.456 314 N N 2.640 121.125 118.700 -0.359 0.000 3.127 314 N HA -0.049 4.689 4.740 -0.003 0.000 0.317 314 N C 0.835 176.199 175.510 -0.244 0.000 1.242 314 N CA 0.378 53.219 53.050 -0.348 0.000 1.203 314 N CB 0.333 38.455 38.487 -0.609 0.000 1.462 314 N HN 0.291 nan 8.380 nan 0.000 0.546 315 T N -1.929 112.527 114.554 -0.163 0.000 2.718 315 T HA -0.260 4.088 4.350 -0.003 0.000 0.266 315 T C 1.220 175.862 174.700 -0.096 0.000 1.033 315 T CA 1.338 63.367 62.100 -0.117 0.000 1.151 315 T CB 0.025 68.841 68.868 -0.087 0.000 0.853 315 T HN 0.261 nan 8.240 nan 0.000 0.466 316 D N 1.267 121.618 120.400 -0.081 0.000 2.092 316 D HA -0.030 4.608 4.640 -0.003 0.000 0.193 316 D C 1.328 177.611 176.300 -0.027 0.000 0.994 316 D CA 1.024 54.998 54.000 -0.043 0.000 0.828 316 D CB -0.463 40.323 40.800 -0.024 0.000 0.963 316 D HN 0.376 nan 8.370 nan 0.000 0.450 317 V N 0.191 120.085 119.914 -0.034 0.000 3.546 317 V HA 0.242 4.360 4.120 -0.003 0.000 0.296 317 V C 1.474 177.527 176.094 -0.068 0.000 1.082 317 V CA 0.246 62.557 62.300 0.018 0.000 1.086 317 V CB 0.918 32.797 31.823 0.093 0.000 1.174 317 V HN 0.450 nan 8.190 nan 0.000 0.464 318 A N 0.410 123.158 122.820 -0.119 0.000 3.408 318 A HA -0.322 3.997 4.320 -0.003 0.000 0.269 318 A C 1.366 178.866 177.584 -0.141 0.000 1.124 318 A CA 2.182 54.123 52.037 -0.160 0.000 0.999 318 A CB -2.197 16.729 19.000 -0.123 0.000 1.067 318 A HN 0.986 nan 8.150 nan 0.000 0.815 319 N N -1.659 116.978 118.700 -0.106 0.000 2.545 319 N HA 0.132 4.870 4.740 -0.003 0.000 0.190 319 N C 1.428 176.893 175.510 -0.075 0.000 1.043 319 N CA 0.751 53.750 53.050 -0.085 0.000 0.879 319 N CB -0.005 38.446 38.487 -0.060 0.000 1.210 319 N HN 0.617 nan 8.380 nan 0.000 0.437 320 E N 0.286 120.459 120.200 -0.045 0.000 2.285 320 E HA -0.008 4.340 4.350 -0.003 0.000 0.194 320 E C 1.387 177.952 176.600 -0.059 0.000 0.997 320 E CA 0.559 56.960 56.400 0.002 0.000 0.845 320 E CB 0.165 29.927 29.700 0.104 0.000 0.782 320 E HN 0.363 nan 8.360 nan 0.000 0.491 321 I N 0.769 121.218 120.570 -0.201 0.000 2.162 321 I HA -0.202 3.966 4.170 -0.003 0.000 0.238 321 I C 2.612 178.547 176.117 -0.303 0.000 1.076 321 I CA 1.148 62.237 61.300 -0.351 0.000 1.353 321 I CB -0.433 37.281 38.000 -0.477 0.000 1.063 321 I HN 0.186 nan 8.210 nan 0.000 0.408 322 E N 1.474 121.532 120.200 -0.238 0.000 2.086 322 E HA -0.358 3.990 4.350 -0.003 0.000 0.200 322 E C 2.079 178.561 176.600 -0.197 0.000 1.012 322 E CA 2.000 58.273 56.400 -0.213 0.000 0.812 322 E CB 0.049 29.655 29.700 -0.156 0.000 0.743 322 E HN 0.137 nan 8.360 nan 0.000 0.453 323 K N 1.066 121.384 120.400 -0.138 0.000 1.971 323 K HA -0.192 4.127 4.320 -0.003 0.000 0.221 323 K C 1.959 178.502 176.600 -0.094 0.000 1.050 323 K CA 2.192 58.428 56.287 -0.085 0.000 0.967 323 K CB -0.276 32.206 32.500 -0.032 0.000 0.733 323 K HN 0.012 nan 8.250 nan 0.000 0.445 324 K N -0.013 120.348 120.400 -0.065 0.000 2.127 324 K HA -0.209 4.109 4.320 -0.003 0.000 0.212 324 K C 2.152 178.568 176.600 -0.307 0.000 1.050 324 K CA 2.172 58.474 56.287 0.026 0.000 0.929 324 K CB -0.409 32.221 32.500 0.218 0.000 0.715 324 K HN 0.280 nan 8.250 nan 0.000 0.457 325 I N 0.864 121.035 120.570 -0.666 0.000 2.286 325 I HA -0.243 3.925 4.170 -0.003 0.000 0.245 325 I C 2.869 178.786 176.117 -0.334 0.000 1.104 325 I CA 1.423 62.286 61.300 -0.727 0.000 1.397 325 I CB -0.605 37.022 38.000 -0.621 0.000 1.072 325 I HN 0.212 nan 8.210 nan 0.000 0.417 326 K N 1.144 121.409 120.400 -0.226 0.000 2.063 326 K HA -0.220 4.098 4.320 -0.003 0.000 0.208 326 K C 1.779 178.331 176.600 -0.081 0.000 1.048 326 K CA 1.828 58.032 56.287 -0.137 0.000 0.928 326 K CB -1.064 31.372 32.500 -0.106 0.000 0.713 326 K HN 0.509 nan 8.250 nan 0.000 0.442 327 E N -0.033 120.143 120.200 -0.040 0.000 2.005 327 E HA -0.205 4.143 4.350 -0.003 0.000 0.198 327 E C 2.332 178.955 176.600 0.038 0.000 1.010 327 E CA 1.407 57.818 56.400 0.018 0.000 0.825 327 E CB -0.174 29.568 29.700 0.069 0.000 0.769 327 E HN 0.568 nan 8.360 nan 0.000 0.456 328 K N 0.332 120.795 120.400 0.105 0.000 2.242 328 K HA -0.239 4.079 4.320 -0.003 0.000 0.206 328 K C 1.686 178.311 176.600 0.041 0.000 1.045 328 K CA 1.175 57.544 56.287 0.138 0.000 0.930 328 K CB 0.073 32.782 32.500 0.348 0.000 0.726 328 K HN -0.039 nan 8.250 nan 0.000 0.462 329 L N -1.495 119.705 121.223 -0.038 0.000 2.639 329 L HA 0.294 4.632 4.340 -0.003 0.000 0.183 329 L C 1.273 178.125 176.870 -0.030 0.000 1.308 329 L CA 1.284 56.090 54.840 -0.057 0.000 0.875 329 L CB -0.429 41.547 42.059 -0.137 0.000 1.189 329 L HN 0.211 nan 8.230 nan 0.000 0.523 330 G N 0.000 108.773 108.800 -0.045 0.000 5.446 330 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 330 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 330 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925