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 3oid_1_C DATA FIRST_RESID 4 DATA SEQUENCE NKCALVTGSS RGVGKAAAIR LAENGYNIVI NYARSKKAAL ETAEEIEKLG DATA SEQUENCE VKVLVVKANV GQPAKIKEMF QQIDETFGRL DVFVNNAASG VLRPVMELEE DATA SEQUENCE THWDWTMNIN AKALLFCAQE AAKLMEKNGG GHIVSISSLG SIRYLENYTT DATA SEQUENCE VGVSKAALEA LTRYLAVELS PKQIIVNAVS GGAIDTDALK HFPNREDLLE DATA SEQUENCE DARQNTPAGR MVEIKDMVDT VEFLVSSKAD MIRGQTIIVD GGRSLLVL 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.442 175.510 -0.114 0.000 1.280 4 N CA 0.000 52.990 53.050 -0.100 0.000 0.885 4 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 5 K N 0.363 120.640 120.400 -0.205 0.000 2.149 5 K HA 0.451 4.772 4.320 0.000 0.000 0.245 5 K C -0.069 176.494 176.600 -0.061 0.000 1.024 5 K CA -0.152 56.051 56.287 -0.139 0.000 0.899 5 K CB 1.043 33.392 32.500 -0.252 0.000 1.038 5 K HN 0.491 nan 8.250 nan 0.000 0.496 6 C N 0.772 120.098 119.300 0.044 0.000 2.498 6 C HA 0.776 5.236 4.460 0.000 0.000 0.316 6 C C -1.110 173.921 174.990 0.068 0.000 1.209 6 C CA -0.316 58.645 59.018 -0.094 0.000 1.518 6 C CB 0.517 28.078 27.740 -0.298 0.000 2.147 6 C HN 0.764 nan 8.230 nan 0.000 0.483 7 A N 5.026 127.838 122.820 -0.014 0.000 2.371 7 A HA 0.754 5.074 4.320 0.000 0.000 0.311 7 A C -1.274 176.283 177.584 -0.044 0.000 1.068 7 A CA -0.480 51.521 52.037 -0.060 0.000 0.744 7 A CB 1.217 20.070 19.000 -0.245 0.000 1.239 7 A HN 1.187 nan 8.150 nan 0.000 0.435 8 L N 2.944 124.185 121.223 0.030 0.000 2.317 8 L HA 0.792 5.132 4.340 0.000 0.000 0.281 8 L C -1.059 175.890 176.870 0.132 0.000 1.024 8 L CA -0.267 54.605 54.840 0.053 0.000 0.810 8 L CB 1.827 43.898 42.059 0.020 0.000 1.240 8 L HN 0.406 nan 8.230 nan 0.000 0.427 9 V N 3.404 123.370 119.914 0.086 0.000 2.443 9 V HA 0.417 4.537 4.120 0.000 0.000 0.293 9 V C 0.116 176.275 176.094 0.108 0.000 1.021 9 V CA -0.424 61.926 62.300 0.083 0.000 0.848 9 V CB 1.609 33.444 31.823 0.020 0.000 0.998 9 V HN 0.922 nan 8.190 nan 0.000 0.424 10 T N 0.716 115.371 114.554 0.169 0.000 2.918 10 T HA 0.476 4.826 4.350 0.000 0.000 0.302 10 T C 1.054 175.809 174.700 0.093 0.000 1.045 10 T CA 0.461 62.647 62.100 0.144 0.000 1.114 10 T CB 1.164 70.154 68.868 0.202 0.000 0.965 10 T HN 2.088 nan 8.240 nan 0.000 0.540 11 G N 1.966 110.819 108.800 0.089 0.000 2.333 11 G HA2 -0.214 3.746 3.960 0.000 0.000 0.296 11 G HA3 -0.214 3.746 3.960 0.000 0.000 0.296 11 G C 0.364 175.314 174.900 0.084 0.000 1.059 11 G CA 0.104 45.259 45.100 0.091 0.000 1.050 11 G HN 1.598 nan 8.290 nan 0.000 0.508 12 S N -1.019 114.735 115.700 0.091 0.000 2.574 12 S HA 0.392 4.863 4.470 0.000 0.000 0.242 12 S C 1.891 176.530 174.600 0.065 0.000 0.982 12 S CA 0.729 58.969 58.200 0.067 0.000 0.977 12 S CB 0.728 63.961 63.200 0.054 0.000 0.814 12 S HN 1.391 nan 8.310 nan 0.000 0.464 13 S N 1.628 117.376 115.700 0.079 0.000 2.453 13 S HA 0.075 4.545 4.470 0.000 0.000 0.231 13 S C 0.761 175.376 174.600 0.025 0.000 1.005 13 S CA -0.173 58.052 58.200 0.042 0.000 0.949 13 S CB -0.310 62.911 63.200 0.035 0.000 0.774 13 S HN 0.845 nan 8.310 nan 0.000 0.510 14 R N -1.688 118.835 120.500 0.037 0.000 2.741 14 R HA 0.597 4.937 4.340 0.000 0.000 0.274 14 R C 0.547 176.866 176.300 0.032 0.000 1.029 14 R CA -0.555 55.562 56.100 0.028 0.000 0.880 14 R CB -0.100 30.218 30.300 0.028 0.000 1.264 14 R HN 0.523 nan 8.270 nan 0.000 0.465 15 G N 0.232 109.047 108.800 0.024 0.000 2.552 15 G HA2 -0.311 3.649 3.960 0.000 0.000 0.265 15 G HA3 -0.311 3.649 3.960 0.000 0.000 0.265 15 G C 0.647 175.558 174.900 0.019 0.000 1.234 15 G CA 0.167 45.281 45.100 0.024 0.000 0.944 15 G HN 0.662 nan 8.290 nan 0.000 0.568 16 V N 1.714 121.640 119.914 0.020 0.000 2.343 16 V HA -0.010 4.110 4.120 0.000 0.000 0.247 16 V C 3.172 179.270 176.094 0.007 0.000 1.051 16 V CA 3.376 65.682 62.300 0.010 0.000 1.036 16 V CB -1.256 30.573 31.823 0.010 0.000 0.654 16 V HN 1.412 nan 8.190 nan 0.000 0.451 17 G N -0.485 108.325 108.800 0.017 0.000 2.402 17 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 17 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 17 G C 1.629 176.538 174.900 0.015 0.000 1.162 17 G CA 1.000 46.110 45.100 0.016 0.000 0.777 17 G HN 0.493 nan 8.290 nan 0.000 0.539 18 K N 0.595 121.008 120.400 0.020 0.000 2.032 18 K HA -0.016 4.304 4.320 0.000 0.000 0.209 18 K C 2.755 179.359 176.600 0.007 0.000 1.048 18 K CA 1.423 57.720 56.287 0.016 0.000 0.927 18 K CB -0.347 32.163 32.500 0.017 0.000 0.712 18 K HN 0.197 nan 8.250 nan 0.000 0.441 19 A N 0.878 123.700 122.820 0.003 0.000 1.930 19 A HA -0.062 4.258 4.320 0.000 0.000 0.217 19 A C 2.296 179.875 177.584 -0.010 0.000 1.175 19 A CA 1.758 53.794 52.037 -0.002 0.000 0.627 19 A CB -0.701 18.297 19.000 -0.003 0.000 0.815 19 A HN 0.508 nan 8.150 nan 0.000 0.443 20 A N -0.112 122.698 122.820 -0.016 0.000 1.898 20 A HA 0.187 4.507 4.320 0.000 0.000 0.216 20 A C 2.486 180.045 177.584 -0.042 0.000 1.181 20 A CA 1.963 53.979 52.037 -0.035 0.000 0.620 20 A CB -0.942 18.032 19.000 -0.044 0.000 0.819 20 A HN 1.002 nan 8.150 nan 0.000 0.442 21 A N -0.049 122.755 122.820 -0.026 0.000 1.902 21 A HA -0.063 4.257 4.320 0.000 0.000 0.217 21 A C 2.117 179.696 177.584 -0.009 0.000 1.181 21 A CA 1.465 53.488 52.037 -0.022 0.000 0.623 21 A CB -0.590 18.410 19.000 0.001 0.000 0.818 21 A HN 0.487 nan 8.150 nan 0.000 0.443 22 I N -1.061 119.508 120.570 -0.000 0.000 2.163 22 I HA -0.271 3.899 4.170 0.000 0.000 0.243 22 I C 2.703 178.826 176.117 0.010 0.000 1.085 22 I CA 1.793 63.098 61.300 0.008 0.000 1.347 22 I CB -0.241 37.764 38.000 0.007 0.000 1.044 22 I HN 0.298 nan 8.210 nan 0.000 0.408 23 R N 1.427 121.927 120.500 -0.000 0.000 2.083 23 R HA -0.148 4.192 4.340 0.000 0.000 0.237 23 R C 2.118 178.429 176.300 0.019 0.000 1.137 23 R CA 1.742 57.845 56.100 0.005 0.000 0.951 23 R CB -0.748 29.546 30.300 -0.009 0.000 0.851 23 R HN 0.282 nan 8.270 nan 0.000 0.434 24 L N -0.239 120.975 121.223 -0.014 0.000 2.083 24 L HA -0.089 4.251 4.340 0.000 0.000 0.209 24 L C 2.520 179.485 176.870 0.158 0.000 1.083 24 L CA 1.367 56.209 54.840 0.004 0.000 0.752 24 L CB -0.629 41.283 42.059 -0.244 0.000 0.899 24 L HN 0.329 nan 8.230 nan 0.000 0.433 25 A N -0.010 122.859 122.820 0.081 0.000 1.902 25 A HA -0.217 4.103 4.320 0.000 0.000 0.217 25 A C 2.167 179.794 177.584 0.071 0.000 1.181 25 A CA 1.623 53.709 52.037 0.082 0.000 0.623 25 A CB -0.431 18.596 19.000 0.046 0.000 0.818 25 A HN 0.451 nan 8.150 nan 0.000 0.443 26 E N 0.151 120.385 120.200 0.057 0.000 2.160 26 E HA -0.162 4.188 4.350 0.000 0.000 0.195 26 E C 0.826 177.458 176.600 0.053 0.000 0.991 26 E CA 1.109 57.535 56.400 0.043 0.000 0.810 26 E CB -0.163 29.556 29.700 0.032 0.000 0.742 26 E HN 0.527 nan 8.360 nan 0.000 0.466 27 N N -0.578 118.179 118.700 0.095 0.000 2.449 27 N HA 0.028 4.768 4.740 0.000 0.000 0.191 27 N C 0.807 176.347 175.510 0.050 0.000 1.161 27 N CA 0.906 54.019 53.050 0.105 0.000 0.863 27 N CB 1.116 39.715 38.487 0.187 0.000 0.980 27 N HN 0.297 nan 8.380 nan 0.000 0.458 28 G N -0.540 108.282 108.800 0.037 0.000 2.179 28 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 28 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 28 G C -0.362 174.469 174.900 -0.117 0.000 0.990 28 G CA -0.468 44.596 45.100 -0.060 0.000 0.646 28 G HN 0.320 nan 8.290 nan 0.000 0.517 29 Y N 1.736 122.007 120.300 -0.049 0.000 2.425 29 Y HA 0.369 4.920 4.550 0.000 0.000 0.331 29 Y C 1.263 177.096 175.900 -0.111 0.000 1.157 29 Y CA -0.007 58.044 58.100 -0.082 0.000 1.372 29 Y CB 0.376 38.789 38.460 -0.079 0.000 1.253 29 Y HN 0.248 nan 8.280 nan 0.000 0.536 30 N N 2.913 121.579 118.700 -0.056 0.000 2.453 30 N HA 0.234 4.974 4.740 0.000 0.000 0.253 30 N C -1.139 174.242 175.510 -0.216 0.000 1.252 30 N CA -0.300 52.638 53.050 -0.186 0.000 0.917 30 N CB 0.530 38.722 38.487 -0.491 0.000 1.117 30 N HN 0.306 nan 8.380 nan 0.000 0.442 31 I N 1.765 122.253 120.570 -0.137 0.000 2.509 31 I HA 0.284 4.454 4.170 0.000 0.000 0.293 31 I C -0.421 175.702 176.117 0.009 0.000 1.020 31 I CA -0.725 60.540 61.300 -0.059 0.000 1.088 31 I CB 1.681 39.687 38.000 0.009 0.000 1.267 31 I HN 0.188 nan 8.210 nan 0.000 0.430 32 V N 6.179 126.098 119.914 0.009 0.000 2.347 32 V HA 0.406 4.527 4.120 0.000 0.000 0.280 32 V C 0.284 176.407 176.094 0.048 0.000 1.021 32 V CA -0.627 61.716 62.300 0.070 0.000 0.847 32 V CB 1.688 33.529 31.823 0.030 0.000 0.990 32 V HN 0.356 nan 8.190 nan 0.000 0.444 33 I N 4.430 125.045 120.570 0.075 0.000 2.396 33 I HA 0.400 4.570 4.170 0.000 0.000 0.292 33 I C 0.080 176.261 176.117 0.107 0.000 0.999 33 I CA 0.046 61.399 61.300 0.089 0.000 1.310 33 I CB 1.429 39.490 38.000 0.101 0.000 1.404 33 I HN 0.792 nan 8.210 nan 0.000 0.496 34 N N 5.536 124.305 118.700 0.115 0.000 2.225 34 N HA 0.639 5.379 4.740 0.000 0.000 0.298 34 N C -1.344 174.276 175.510 0.183 0.000 1.076 34 N CA -0.481 52.621 53.050 0.087 0.000 0.792 34 N CB 2.099 40.597 38.487 0.017 0.000 1.498 34 N HN 0.468 nan 8.380 nan 0.000 0.474 35 Y N -0.451 119.860 120.300 0.018 0.000 2.705 35 Y HA 0.780 5.330 4.550 0.000 0.000 0.332 35 Y C -0.440 175.474 175.900 0.023 0.000 1.221 35 Y CA -0.721 57.394 58.100 0.025 0.000 1.059 35 Y CB 0.957 39.434 38.460 0.028 0.000 1.298 35 Y HN 0.425 nan 8.280 nan 0.000 0.459 36 A N 0.910 123.807 122.820 0.128 0.000 1.999 36 A HA 0.250 4.570 4.320 0.000 0.000 0.200 36 A C 1.593 179.284 177.584 0.179 0.000 1.363 36 A CA 0.602 52.650 52.037 0.018 0.000 0.844 36 A CB -0.056 18.971 19.000 0.045 0.000 0.954 36 A HN 0.846 nan 8.150 nan 0.000 0.481 37 R N -2.245 118.468 120.500 0.356 0.000 2.635 37 R HA 0.269 4.609 4.340 0.000 0.000 0.241 37 R C -0.216 176.230 176.300 0.243 0.000 0.941 37 R CA 0.660 56.942 56.100 0.304 0.000 1.014 37 R CB 0.084 30.497 30.300 0.187 0.000 1.517 37 R HN 0.098 nan 8.270 nan 0.000 0.594 38 S N 2.385 118.196 115.700 0.184 0.000 3.983 38 S HA 0.123 4.593 4.470 0.000 0.000 0.194 38 S C 0.688 175.048 174.600 -0.399 0.000 1.464 38 S CA -0.218 57.955 58.200 -0.046 0.000 1.021 38 S CB 0.665 63.867 63.200 0.003 0.000 1.424 38 S HN 0.311 nan 8.310 nan 0.000 0.473 39 K N 2.571 122.666 120.400 -0.507 0.000 2.020 39 K HA -0.184 4.136 4.320 0.000 0.000 0.212 39 K C 1.802 178.146 176.600 -0.426 0.000 1.050 39 K CA 1.514 57.348 56.287 -0.755 0.000 0.929 39 K CB -0.039 32.307 32.500 -0.257 0.000 0.714 39 K HN 0.303 nan 8.250 nan 0.000 0.443 40 K N -0.209 120.062 120.400 -0.214 0.000 2.063 40 K HA -0.144 4.176 4.320 0.000 0.000 0.208 40 K C 2.204 178.727 176.600 -0.128 0.000 1.048 40 K CA 1.275 57.484 56.287 -0.131 0.000 0.928 40 K CB -0.189 32.267 32.500 -0.074 0.000 0.713 40 K HN 0.260 nan 8.250 nan 0.000 0.442 41 A N 1.605 124.344 122.820 -0.136 0.000 1.902 41 A HA -0.113 4.207 4.320 0.000 0.000 0.217 41 A C 2.394 179.913 177.584 -0.108 0.000 1.181 41 A CA 1.821 53.801 52.037 -0.095 0.000 0.623 41 A CB -0.623 18.339 19.000 -0.062 0.000 0.818 41 A HN 0.338 nan 8.150 nan 0.000 0.443 42 A N -0.165 122.530 122.820 -0.208 0.000 1.877 42 A HA -0.052 4.268 4.320 0.000 0.000 0.216 42 A C 2.166 179.693 177.584 -0.095 0.000 1.186 42 A CA 1.522 53.460 52.037 -0.165 0.000 0.620 42 A CB -0.625 18.164 19.000 -0.351 0.000 0.822 42 A HN 0.474 nan 8.150 nan 0.000 0.443 43 L N -0.843 120.303 121.223 -0.128 0.000 2.093 43 L HA -0.201 4.139 4.340 0.000 0.000 0.208 43 L C 2.564 179.413 176.870 -0.035 0.000 1.085 43 L CA 1.601 56.405 54.840 -0.061 0.000 0.755 43 L CB -0.630 41.389 42.059 -0.065 0.000 0.904 43 L HN 0.472 nan 8.230 nan 0.000 0.435 44 E N -0.438 119.736 120.200 -0.043 0.000 2.077 44 E HA -0.179 4.171 4.350 0.000 0.000 0.193 44 E C 2.112 178.705 176.600 -0.012 0.000 0.989 44 E CA 1.747 58.132 56.400 -0.024 0.000 0.800 44 E CB -0.133 29.552 29.700 -0.025 0.000 0.746 44 E HN 0.398 nan 8.360 nan 0.000 0.452 45 T N 0.869 115.415 114.554 -0.013 0.000 2.684 45 T HA -0.206 4.144 4.350 0.000 0.000 0.267 45 T C 2.011 176.718 174.700 0.012 0.000 1.036 45 T CA 1.345 63.445 62.100 0.001 0.000 1.148 45 T CB -0.323 68.548 68.868 0.005 0.000 0.863 45 T HN 0.281 nan 8.240 nan 0.000 0.436 46 A N 1.304 124.134 122.820 0.016 0.000 1.908 46 A HA -0.185 4.135 4.320 0.000 0.000 0.218 46 A C 2.222 179.821 177.584 0.025 0.000 1.181 46 A CA 2.082 54.137 52.037 0.030 0.000 0.627 46 A CB -0.694 18.327 19.000 0.036 0.000 0.818 46 A HN 0.646 nan 8.150 nan 0.000 0.445 47 E N -0.322 119.886 120.200 0.015 0.000 2.051 47 E HA -0.273 4.077 4.350 0.000 0.000 0.192 47 E C 2.037 178.646 176.600 0.013 0.000 0.991 47 E CA 1.448 57.856 56.400 0.013 0.000 0.799 47 E CB -0.206 29.497 29.700 0.005 0.000 0.748 47 E HN 0.759 nan 8.360 nan 0.000 0.449 48 E N 0.293 120.499 120.200 0.011 0.000 2.058 48 E HA -0.214 4.136 4.350 0.000 0.000 0.194 48 E C 2.159 178.769 176.600 0.016 0.000 0.997 48 E CA 1.556 57.963 56.400 0.011 0.000 0.801 48 E CB -0.128 29.577 29.700 0.008 0.000 0.746 48 E HN 0.380 nan 8.360 nan 0.000 0.450 49 I N 0.744 121.326 120.570 0.021 0.000 2.315 49 I HA -0.208 3.962 4.170 0.000 0.000 0.248 49 I C 2.218 178.353 176.117 0.030 0.000 1.117 49 I CA 1.060 62.376 61.300 0.027 0.000 1.404 49 I CB -0.234 37.785 38.000 0.032 0.000 1.071 49 I HN 0.154 nan 8.210 nan 0.000 0.419 50 E N 0.982 121.201 120.200 0.032 0.000 2.209 50 E HA -0.238 4.112 4.350 0.000 0.000 0.196 50 E C 1.863 178.478 176.600 0.026 0.000 0.993 50 E CA 0.989 57.409 56.400 0.034 0.000 0.819 50 E CB 0.005 29.726 29.700 0.033 0.000 0.745 50 E HN 0.457 nan 8.360 nan 0.000 0.477 51 K N -0.018 120.395 120.400 0.021 0.000 2.439 51 K HA -0.065 4.255 4.320 0.000 0.000 0.197 51 K C 1.079 177.689 176.600 0.016 0.000 1.041 51 K CA 0.365 56.661 56.287 0.016 0.000 0.970 51 K CB 0.225 32.733 32.500 0.013 0.000 0.773 51 K HN 0.034 nan 8.250 nan 0.000 0.479 52 L N -0.270 120.965 121.223 0.019 0.000 2.591 52 L HA 0.146 4.486 4.340 0.000 0.000 0.228 52 L C 1.165 178.047 176.870 0.019 0.000 1.133 52 L CA 0.806 55.657 54.840 0.019 0.000 0.880 52 L CB -0.274 41.798 42.059 0.022 0.000 1.033 52 L HN 0.388 nan 8.230 nan 0.000 0.450 53 G N -0.429 108.383 108.800 0.021 0.000 2.132 53 G HA2 -0.183 3.777 3.960 0.000 0.000 0.234 53 G HA3 -0.183 3.777 3.960 0.000 0.000 0.234 53 G C 0.255 175.170 174.900 0.025 0.000 0.989 53 G CA 0.235 45.347 45.100 0.021 0.000 0.676 53 G HN 0.373 nan 8.290 nan 0.000 0.522 54 V N -3.570 116.363 119.914 0.033 0.000 3.103 54 V HA 0.889 5.010 4.120 0.000 0.000 0.318 54 V C 0.258 176.392 176.094 0.066 0.000 1.114 54 V CA -1.679 60.645 62.300 0.040 0.000 1.020 54 V CB 1.638 33.479 31.823 0.030 0.000 1.085 54 V HN 0.234 nan 8.190 nan 0.000 0.446 55 K N 1.120 121.579 120.400 0.100 0.000 2.174 55 K HA 0.729 5.049 4.320 0.000 0.000 0.275 55 K C -1.141 175.583 176.600 0.207 0.000 1.015 55 K CA -0.487 55.907 56.287 0.179 0.000 0.933 55 K CB 1.782 34.472 32.500 0.318 0.000 1.025 55 K HN 0.588 nan 8.250 nan 0.000 0.463 56 V N 3.564 123.603 119.914 0.209 0.000 2.735 56 V HA 0.407 4.527 4.120 0.000 0.000 0.310 56 V C -1.096 175.133 176.094 0.226 0.000 1.061 56 V CA -1.052 61.368 62.300 0.200 0.000 0.913 56 V CB 1.723 33.613 31.823 0.112 0.000 1.005 56 V HN 0.544 nan 8.190 nan 0.000 0.428 57 L N 5.126 126.501 121.223 0.253 0.000 2.356 57 L HA 0.769 5.109 4.340 0.000 0.000 0.277 57 L C -0.820 176.124 176.870 0.123 0.000 0.996 57 L CA -0.118 54.820 54.840 0.163 0.000 0.822 57 L CB 1.974 44.143 42.059 0.183 0.000 1.256 57 L HN 0.439 nan 8.230 nan 0.000 0.413 58 V N 5.757 125.728 119.914 0.095 0.000 2.398 58 V HA 0.594 4.714 4.120 0.000 0.000 0.286 58 V C -0.512 175.645 176.094 0.105 0.000 1.026 58 V CA -0.575 61.800 62.300 0.125 0.000 0.868 58 V CB 1.677 33.588 31.823 0.147 0.000 0.982 58 V HN 0.544 nan 8.190 nan 0.000 0.443 59 V N 4.926 124.882 119.914 0.071 0.000 2.443 59 V HA 0.383 4.503 4.120 0.000 0.000 0.293 59 V C 0.035 176.004 176.094 -0.208 0.000 1.021 59 V CA -1.043 61.233 62.300 -0.040 0.000 0.848 59 V CB 1.744 33.521 31.823 -0.077 0.000 0.998 59 V HN 0.875 nan 8.190 nan 0.000 0.424 60 K N 3.904 124.089 120.400 -0.358 0.000 2.349 60 K HA 0.655 4.975 4.320 0.000 0.000 0.289 60 K C -0.311 176.060 176.600 -0.383 0.000 1.064 60 K CA 0.059 55.884 56.287 -0.769 0.000 0.947 60 K CB 0.599 32.712 32.500 -0.645 0.000 1.007 60 K HN 0.914 nan 8.250 nan 0.000 0.478 61 A N 4.411 127.027 122.820 -0.340 0.000 2.485 61 A HA 0.168 4.488 4.320 0.000 0.000 0.285 61 A C -1.241 176.257 177.584 -0.143 0.000 1.045 61 A CA -0.949 50.979 52.037 -0.181 0.000 0.792 61 A CB 0.953 19.886 19.000 -0.112 0.000 1.307 61 A HN 0.782 nan 8.150 nan 0.000 0.406 62 N N 2.479 121.108 118.700 -0.119 0.000 2.406 62 N HA 0.086 4.826 4.740 0.000 0.000 0.265 62 N C 1.238 176.691 175.510 -0.096 0.000 1.203 62 N CA 0.515 53.501 53.050 -0.107 0.000 0.945 62 N CB 1.215 39.641 38.487 -0.103 0.000 1.165 62 N HN 0.999 nan 8.380 nan 0.000 0.485 63 V N 2.238 122.105 119.914 -0.079 0.000 3.305 63 V HA 0.130 4.250 4.120 0.000 0.000 0.269 63 V C 1.764 177.819 176.094 -0.065 0.000 1.157 63 V CA 1.419 63.700 62.300 -0.033 0.000 1.157 63 V CB -0.846 30.994 31.823 0.028 0.000 0.772 63 V HN 0.527 nan 8.190 nan 0.000 0.498 64 G N -0.178 108.530 108.800 -0.153 0.000 2.679 64 G HA2 -0.001 3.959 3.960 0.000 0.000 0.212 64 G HA3 -0.001 3.959 3.960 0.000 0.000 0.212 64 G C 0.720 175.537 174.900 -0.137 0.000 1.137 64 G CA 0.014 45.003 45.100 -0.186 0.000 0.787 64 G HN 0.646 nan 8.290 nan 0.000 0.534 65 Q N -0.181 119.550 119.800 -0.114 0.000 2.413 65 Q HA 0.217 4.557 4.340 0.000 0.000 0.258 65 Q C -1.978 173.951 176.000 -0.119 0.000 1.037 65 Q CA -1.978 53.757 55.803 -0.113 0.000 0.764 65 Q CB 2.600 31.283 28.738 -0.092 0.000 1.217 65 Q HN -0.005 nan 8.270 nan 0.000 0.490 66 P HA -0.228 nan 4.420 nan 0.000 0.218 66 P C 0.932 178.141 177.300 -0.152 0.000 1.148 66 P CA 1.277 64.227 63.100 -0.250 0.000 0.822 66 P CB 0.327 31.619 31.700 -0.680 0.000 0.784 67 A N -0.131 122.607 122.820 -0.136 0.000 1.933 67 A HA -0.210 4.110 4.320 0.000 0.000 0.218 67 A C 2.061 179.617 177.584 -0.046 0.000 1.175 67 A CA 1.593 53.581 52.037 -0.081 0.000 0.628 67 A CB -0.802 18.154 19.000 -0.073 0.000 0.814 67 A HN 0.071 nan 8.150 nan 0.000 0.444 68 K N -0.300 120.072 120.400 -0.047 0.000 2.155 68 K HA 0.095 4.415 4.320 0.000 0.000 0.203 68 K C 1.787 178.387 176.600 -0.000 0.000 1.052 68 K CA 0.844 57.110 56.287 -0.035 0.000 0.948 68 K CB -0.487 31.979 32.500 -0.056 0.000 0.728 68 K HN 0.601 nan 8.250 nan 0.000 0.448 69 I N 1.383 121.969 120.570 0.026 0.000 2.179 69 I HA -0.282 3.888 4.170 0.000 0.000 0.242 69 I C 2.660 178.893 176.117 0.193 0.000 1.088 69 I CA 1.246 62.623 61.300 0.129 0.000 1.357 69 I CB -0.211 37.867 38.000 0.130 0.000 1.051 69 I HN 0.168 nan 8.210 nan 0.000 0.409 70 K N 1.272 121.723 120.400 0.085 0.000 2.063 70 K HA -0.238 4.082 4.320 0.000 0.000 0.208 70 K C 1.918 178.574 176.600 0.093 0.000 1.048 70 K CA 1.781 58.113 56.287 0.075 0.000 0.928 70 K CB -0.045 32.461 32.500 0.011 0.000 0.713 70 K HN 0.324 nan 8.250 nan 0.000 0.442 71 E N 0.477 120.705 120.200 0.047 0.000 2.077 71 E HA -0.226 4.124 4.350 0.000 0.000 0.193 71 E C 2.025 178.639 176.600 0.024 0.000 0.989 71 E CA 1.681 58.096 56.400 0.024 0.000 0.800 71 E CB -0.130 29.566 29.700 -0.006 0.000 0.746 71 E HN 0.386 nan 8.360 nan 0.000 0.452 72 M N -0.098 119.515 119.600 0.020 0.000 2.117 72 M HA -0.174 4.306 4.480 0.000 0.000 0.262 72 M C 1.546 177.798 176.300 -0.079 0.000 1.065 72 M CA 1.639 56.905 55.300 -0.057 0.000 1.114 72 M CB -0.024 32.506 32.600 -0.117 0.000 1.361 72 M HN 0.045 nan 8.290 nan 0.000 0.408 73 F N 0.476 120.398 119.950 -0.048 0.000 2.259 73 F HA -0.121 4.406 4.527 0.000 0.000 0.298 73 F C 2.458 178.246 175.800 -0.019 0.000 1.088 73 F CA 1.271 59.246 58.000 -0.042 0.000 1.358 73 F CB -0.365 38.594 39.000 -0.068 0.000 1.040 73 F HN 0.243 nan 8.300 nan 0.000 0.505 74 Q N -0.002 119.883 119.800 0.143 0.000 2.135 74 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 74 Q C 2.137 178.154 176.000 0.028 0.000 0.981 74 Q CA 1.642 57.486 55.803 0.069 0.000 0.856 74 Q CB -0.322 28.441 28.738 0.042 0.000 0.902 74 Q HN 0.547 nan 8.270 nan 0.000 0.425 75 Q N 0.197 119.998 119.800 0.001 0.000 2.084 75 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 75 Q C 2.136 178.111 176.000 -0.041 0.000 0.978 75 Q CA 1.026 56.809 55.803 -0.034 0.000 0.844 75 Q CB -0.096 28.612 28.738 -0.049 0.000 0.898 75 Q HN 0.459 nan 8.270 nan 0.000 0.426 76 I N 0.942 121.502 120.570 -0.016 0.000 2.226 76 I HA -0.259 3.911 4.170 0.000 0.000 0.245 76 I C 2.118 178.295 176.117 0.099 0.000 1.100 76 I CA 1.079 62.415 61.300 0.061 0.000 1.374 76 I CB -0.283 37.717 38.000 0.000 0.000 1.057 76 I HN 0.181 nan 8.210 nan 0.000 0.413 77 D N 0.886 121.335 120.400 0.083 0.000 2.117 77 D HA -0.245 4.395 4.640 0.000 0.000 0.198 77 D C 2.079 178.399 176.300 0.033 0.000 0.982 77 D CA 1.365 55.415 54.000 0.083 0.000 0.828 77 D CB 0.016 40.864 40.800 0.080 0.000 0.967 77 D HN 0.380 nan 8.370 nan 0.000 0.464 78 E N -0.899 119.297 120.200 -0.006 0.000 2.077 78 E HA -0.143 4.207 4.350 0.000 0.000 0.193 78 E C 1.615 178.153 176.600 -0.102 0.000 0.989 78 E CA 1.548 57.924 56.400 -0.041 0.000 0.800 78 E CB 0.031 29.704 29.700 -0.046 0.000 0.746 78 E HN 0.174 nan 8.360 nan 0.000 0.452 79 T N -0.509 113.928 114.554 -0.196 0.000 2.809 79 T HA -0.032 4.318 4.350 0.000 0.000 0.260 79 T C 0.981 175.365 174.700 -0.528 0.000 1.039 79 T CA 1.170 63.004 62.100 -0.444 0.000 1.141 79 T CB -0.124 68.313 68.868 -0.719 0.000 0.869 79 T HN 0.171 nan 8.240 nan 0.000 0.437 80 F N -0.158 119.798 119.950 0.010 0.000 2.712 80 F HA 0.429 4.956 4.527 0.000 0.000 0.297 80 F C 1.975 177.787 175.800 0.022 0.000 1.114 80 F CA -0.146 57.865 58.000 0.017 0.000 1.305 80 F CB -0.207 38.807 39.000 0.022 0.000 1.086 80 F HN 0.266 nan 8.300 nan 0.000 0.599 81 G N 1.522 110.424 108.800 0.170 0.000 2.168 81 G HA2 -0.310 3.650 3.960 0.000 0.000 0.263 81 G HA3 -0.310 3.650 3.960 0.000 0.000 0.263 81 G C 0.347 175.321 174.900 0.124 0.000 0.977 81 G CA 0.559 45.727 45.100 0.115 0.000 0.659 81 G HN 0.595 nan 8.290 nan 0.000 0.533 82 R N -2.321 118.278 120.500 0.164 0.000 2.728 82 R HA 0.825 5.165 4.340 0.000 0.000 0.274 82 R C -2.101 174.281 176.300 0.137 0.000 1.030 82 R CA -1.186 54.990 56.100 0.128 0.000 0.876 82 R CB 1.049 31.410 30.300 0.102 0.000 1.259 82 R HN 0.862 nan 8.270 nan 0.000 0.468 83 L N 0.885 122.179 121.223 0.118 0.000 2.588 83 L HA 0.423 4.763 4.340 0.000 0.000 0.263 83 L C -1.165 175.783 176.870 0.130 0.000 0.935 83 L CA -0.110 54.802 54.840 0.119 0.000 0.891 83 L CB 2.435 44.587 42.059 0.155 0.000 1.318 83 L HN 0.878 nan 8.230 nan 0.000 0.409 84 D N 2.671 123.159 120.400 0.146 0.000 2.470 84 D HA 0.235 4.875 4.640 0.000 0.000 0.238 84 D C -0.360 176.066 176.300 0.209 0.000 1.054 84 D CA 0.745 54.857 54.000 0.187 0.000 0.896 84 D CB 1.551 42.497 40.800 0.242 0.000 1.118 84 D HN 0.223 nan 8.370 nan 0.000 0.497 85 V N 1.584 121.595 119.914 0.161 0.000 2.686 85 V HA 0.362 4.482 4.120 0.000 0.000 0.306 85 V C -1.482 174.718 176.094 0.177 0.000 1.065 85 V CA -0.911 61.449 62.300 0.100 0.000 0.894 85 V CB 2.794 34.526 31.823 -0.151 0.000 1.004 85 V HN -0.005 nan 8.190 nan 0.000 0.424 86 F N 5.834 125.800 119.950 0.027 0.000 2.539 86 F HA 0.771 5.298 4.527 0.000 0.000 0.328 86 F C -1.050 174.763 175.800 0.022 0.000 1.148 86 F CA -1.086 56.941 58.000 0.045 0.000 0.940 86 F CB 1.754 40.833 39.000 0.132 0.000 1.194 86 F HN 0.219 nan 8.300 nan 0.000 0.438 87 V N 5.840 125.590 119.914 -0.273 0.000 2.328 87 V HA 0.259 4.379 4.120 0.000 0.000 0.278 87 V C -0.318 175.457 176.094 -0.530 0.000 1.021 87 V CA -0.790 61.263 62.300 -0.412 0.000 0.838 87 V CB 1.261 32.982 31.823 -0.170 0.000 0.999 87 V HN 0.749 nan 8.190 nan 0.000 0.447 88 N N 3.821 122.069 118.700 -0.754 0.000 2.482 88 N HA 0.159 4.899 4.740 0.000 0.000 0.242 88 N C 0.653 176.077 175.510 -0.143 0.000 1.100 88 N CA -0.029 52.781 53.050 -0.401 0.000 0.946 88 N CB 0.296 38.547 38.487 -0.392 0.000 1.227 88 N HN 0.732 nan 8.380 nan 0.000 0.508 89 N N 2.696 121.371 118.700 -0.041 0.000 2.360 89 N HA 0.188 4.928 4.740 0.000 0.000 0.211 89 N C -0.200 175.324 175.510 0.023 0.000 1.147 89 N CA -0.192 52.849 53.050 -0.015 0.000 0.866 89 N CB 0.343 38.823 38.487 -0.011 0.000 1.206 89 N HN 0.412 nan 8.380 nan 0.000 0.478 90 A N 0.531 123.378 122.820 0.044 0.000 2.565 90 A HA 0.517 4.837 4.320 0.000 0.000 0.237 90 A C 0.129 177.727 177.584 0.024 0.000 1.053 90 A CA 0.563 52.627 52.037 0.044 0.000 0.755 90 A CB -0.258 18.768 19.000 0.045 0.000 0.980 90 A HN 0.512 nan 8.150 nan 0.000 0.506 91 A N 1.530 124.370 122.820 0.033 0.000 2.606 91 A HA 0.840 5.160 4.320 0.000 0.000 0.293 91 A C -0.215 177.386 177.584 0.028 0.000 1.082 91 A CA 0.236 52.280 52.037 0.012 0.000 0.685 91 A CB 1.349 20.372 19.000 0.038 0.000 1.284 91 A HN 1.876 nan 8.150 nan 0.000 0.408 92 S N -1.197 114.501 115.700 -0.003 0.000 2.819 92 S HA 0.957 5.427 4.470 0.000 0.000 0.299 92 S C -0.276 174.349 174.600 0.042 0.000 1.192 92 S CA 0.294 58.535 58.200 0.067 0.000 0.847 92 S CB 1.595 64.903 63.200 0.180 0.000 1.224 92 S HN 2.637 nan 8.310 nan 0.000 0.537 93 G N -0.407 108.463 108.800 0.116 0.000 2.316 93 G HA2 0.458 4.418 3.960 0.000 0.000 0.296 93 G HA3 0.458 4.418 3.960 0.000 0.000 0.296 93 G C -2.246 172.604 174.900 -0.083 0.000 1.399 93 G CA -0.119 44.985 45.100 0.006 0.000 0.833 93 G HN 1.074 nan 8.290 nan 0.000 0.565 94 V N 0.832 120.664 119.914 -0.138 0.000 2.443 94 V HA 0.480 4.600 4.120 0.000 0.000 0.293 94 V C -0.116 175.833 176.094 -0.242 0.000 1.021 94 V CA -0.510 61.641 62.300 -0.250 0.000 0.848 94 V CB 1.314 32.945 31.823 -0.320 0.000 0.998 94 V HN 0.618 nan 8.190 nan 0.000 0.424 95 L N 6.463 127.531 121.223 -0.259 0.000 2.272 95 L HA 0.654 4.994 4.340 0.000 0.000 0.284 95 L C 0.243 177.020 176.870 -0.156 0.000 1.045 95 L CA -0.119 54.585 54.840 -0.226 0.000 0.842 95 L CB 0.352 42.209 42.059 -0.337 0.000 1.224 95 L HN 0.569 nan 8.230 nan 0.000 0.430 96 R N 2.731 123.171 120.500 -0.101 0.000 2.739 96 R HA 0.489 4.830 4.340 0.000 0.000 0.271 96 R C -2.756 173.551 176.300 0.011 0.000 1.010 96 R CA -1.995 54.071 56.100 -0.056 0.000 0.897 96 R CB 2.286 32.533 30.300 -0.089 0.000 1.236 96 R HN 0.169 nan 8.270 nan 0.000 0.466 97 P HA -0.031 nan 4.420 nan 0.000 0.268 97 P C 0.917 178.268 177.300 0.085 0.000 1.208 97 P CA -0.174 62.973 63.100 0.078 0.000 0.777 97 P CB 0.609 32.351 31.700 0.069 0.000 0.875 98 V N 1.757 121.737 119.914 0.110 0.000 2.380 98 V HA -0.272 3.848 4.120 0.000 0.000 0.251 98 V C 2.093 178.242 176.094 0.091 0.000 1.063 98 V CA 1.840 64.208 62.300 0.113 0.000 1.055 98 V CB -1.156 30.741 31.823 0.124 0.000 0.657 98 V HN 0.552 nan 8.190 nan 0.000 0.455 99 M N -0.379 119.265 119.600 0.073 0.000 2.460 99 M HA -0.081 4.399 4.480 0.000 0.000 0.263 99 M C 1.822 178.158 176.300 0.060 0.000 1.071 99 M CA 1.274 56.608 55.300 0.057 0.000 1.096 99 M CB -1.005 31.620 32.600 0.042 0.000 1.408 99 M HN 0.498 nan 8.290 nan 0.000 0.463 100 E N -0.009 120.234 120.200 0.072 0.000 2.474 100 E HA 0.192 4.542 4.350 0.000 0.000 0.195 100 E C 0.139 176.824 176.600 0.141 0.000 1.039 100 E CA -0.222 56.227 56.400 0.082 0.000 0.881 100 E CB 0.382 30.119 29.700 0.061 0.000 0.970 100 E HN 0.397 nan 8.360 nan 0.000 0.486 101 L N 1.913 123.231 121.223 0.159 0.000 2.426 101 L HA 0.135 4.475 4.340 0.000 0.000 0.271 101 L C 0.452 177.431 176.870 0.181 0.000 1.169 101 L CA 0.389 55.397 54.840 0.280 0.000 0.836 101 L CB 0.599 42.801 42.059 0.238 0.000 1.112 101 L HN 0.015 nan 8.230 nan 0.000 0.465 102 E N 0.988 121.240 120.200 0.087 0.000 2.281 102 E HA 0.117 4.467 4.350 0.000 0.000 0.262 102 E C 0.216 176.737 176.600 -0.131 0.000 0.933 102 E CA -0.647 55.645 56.400 -0.181 0.000 0.809 102 E CB 1.954 31.360 29.700 -0.490 0.000 1.242 102 E HN 0.563 nan 8.360 nan 0.000 0.418 103 E N 0.546 120.689 120.200 -0.094 0.000 2.085 103 E HA -0.230 4.120 4.350 0.000 0.000 0.194 103 E C 1.683 178.316 176.600 0.056 0.000 0.994 103 E CA 2.148 58.538 56.400 -0.016 0.000 0.801 103 E CB 0.054 29.724 29.700 -0.049 0.000 0.743 103 E HN 0.685 nan 8.360 nan 0.000 0.453 104 T N -2.143 112.376 114.554 -0.058 0.000 2.803 104 T HA -0.204 4.146 4.350 0.000 0.000 0.269 104 T C 1.481 176.264 174.700 0.137 0.000 1.052 104 T CA 1.773 63.882 62.100 0.014 0.000 1.136 104 T CB -0.754 68.076 68.868 -0.065 0.000 0.864 104 T HN 0.432 nan 8.240 nan 0.000 0.467 105 H N -0.941 118.210 119.070 0.135 0.000 2.357 105 H HA 0.020 4.576 4.556 0.000 0.000 0.301 105 H C 2.141 177.601 175.328 0.219 0.000 1.082 105 H CA 1.084 57.209 56.048 0.127 0.000 1.342 105 H CB -0.207 29.597 29.762 0.070 0.000 1.389 105 H HN 0.376 nan 8.280 nan 0.000 0.511 106 W N 2.694 124.085 121.300 0.152 0.000 2.354 106 W HA -0.184 4.476 4.660 0.000 0.000 0.315 106 W C 1.002 177.581 176.519 0.100 0.000 1.206 106 W CA 1.631 59.035 57.345 0.098 0.000 1.290 106 W CB -0.370 29.123 29.460 0.055 0.000 1.152 106 W HN 0.226 nan 8.180 nan 0.000 0.489 107 D N -0.321 120.335 120.400 0.428 0.000 2.117 107 D HA -0.224 4.416 4.640 0.000 0.000 0.197 107 D C 1.969 178.361 176.300 0.155 0.000 0.987 107 D CA 1.532 55.702 54.000 0.283 0.000 0.829 107 D CB -1.351 39.599 40.800 0.251 0.000 0.961 107 D HN 0.299 nan 8.370 nan 0.000 0.460 108 W N 1.884 123.206 121.300 0.036 0.000 2.317 108 W HA -0.237 4.423 4.660 0.000 0.000 0.318 108 W C 1.629 178.113 176.519 -0.058 0.000 1.227 108 W CA 1.999 59.343 57.345 -0.001 0.000 1.269 108 W CB -0.490 28.982 29.460 0.021 0.000 1.155 108 W HN -0.034 nan 8.180 nan 0.000 0.484 109 T N 1.276 115.882 114.554 0.085 0.000 2.812 109 T HA -0.230 4.120 4.350 0.000 0.000 0.264 109 T C 1.677 176.236 174.700 -0.234 0.000 1.042 109 T CA 1.816 63.868 62.100 -0.080 0.000 1.140 109 T CB -0.493 68.331 68.868 -0.073 0.000 0.870 109 T HN 0.052 nan 8.240 nan 0.000 0.445 110 M N 1.902 121.316 119.600 -0.309 0.000 2.175 110 M HA 0.019 4.499 4.480 0.000 0.000 0.264 110 M C 1.724 177.914 176.300 -0.183 0.000 1.063 110 M CA 1.279 56.377 55.300 -0.337 0.000 1.119 110 M CB -0.530 31.770 32.600 -0.500 0.000 1.377 110 M HN -0.013 nan 8.290 nan 0.000 0.415 111 N N 0.268 118.876 118.700 -0.154 0.000 2.084 111 N HA -0.076 4.664 4.740 0.000 0.000 0.190 111 N C 1.778 177.190 175.510 -0.163 0.000 1.030 111 N CA 1.815 54.791 53.050 -0.122 0.000 0.849 111 N CB -0.425 37.982 38.487 -0.133 0.000 1.012 111 N HN 0.435 nan 8.380 nan 0.000 0.423 112 I N 0.859 121.265 120.570 -0.274 0.000 2.286 112 I HA -0.176 3.994 4.170 0.000 0.000 0.245 112 I C 1.220 177.253 176.117 -0.141 0.000 1.104 112 I CA 0.918 62.059 61.300 -0.264 0.000 1.397 112 I CB -0.066 37.669 38.000 -0.441 0.000 1.072 112 I HN 0.070 nan 8.210 nan 0.000 0.417 113 N N 0.166 118.780 118.700 -0.144 0.000 2.402 113 N HA 0.096 4.836 4.740 0.000 0.000 0.174 113 N C 1.388 176.859 175.510 -0.066 0.000 1.027 113 N CA 1.218 54.210 53.050 -0.098 0.000 0.891 113 N CB 0.278 38.690 38.487 -0.125 0.000 1.016 113 N HN 0.310 nan 8.380 nan 0.000 0.439 114 A N 0.231 123.007 122.820 -0.074 0.000 1.971 114 A HA 0.148 4.468 4.320 0.000 0.000 0.200 114 A C 1.860 179.441 177.584 -0.006 0.000 1.658 114 A CA 0.179 52.188 52.037 -0.048 0.000 0.962 114 A CB -0.073 18.877 19.000 -0.084 0.000 1.053 114 A HN 0.065 nan 8.150 nan 0.000 0.533 115 K N 0.545 120.952 120.400 0.012 0.000 2.113 115 K HA -0.148 4.172 4.320 0.000 0.000 0.208 115 K C 2.009 178.718 176.600 0.182 0.000 1.047 115 K CA 1.488 57.845 56.287 0.117 0.000 0.928 115 K CB -0.289 32.291 32.500 0.132 0.000 0.716 115 K HN 0.361 nan 8.250 nan 0.000 0.446 116 A N 1.426 124.313 122.820 0.111 0.000 1.908 116 A HA -0.182 4.138 4.320 0.000 0.000 0.218 116 A C 2.051 179.735 177.584 0.168 0.000 1.181 116 A CA 1.553 53.675 52.037 0.142 0.000 0.627 116 A CB -0.637 18.414 19.000 0.086 0.000 0.818 116 A HN 0.423 nan 8.150 nan 0.000 0.445 117 L N -0.731 120.566 121.223 0.125 0.000 2.046 117 L HA -0.114 4.227 4.340 0.000 0.000 0.208 117 L C 2.220 179.121 176.870 0.051 0.000 1.077 117 L CA 2.105 57.037 54.840 0.153 0.000 0.747 117 L CB -0.677 41.428 42.059 0.076 0.000 0.896 117 L HN 0.356 nan 8.230 nan 0.000 0.432 118 L N -0.808 120.365 121.223 -0.083 0.000 1.989 118 L HA -0.212 4.128 4.340 0.000 0.000 0.211 118 L C 2.229 178.786 176.870 -0.522 0.000 1.071 118 L CA 2.092 56.725 54.840 -0.345 0.000 0.749 118 L CB -0.906 40.827 42.059 -0.544 0.000 0.890 118 L HN 0.267 nan 8.230 nan 0.000 0.431 119 F N -1.538 118.383 119.950 -0.048 0.000 2.206 119 F HA -0.133 4.394 4.527 0.000 0.000 0.298 119 F C 2.618 178.290 175.800 -0.214 0.000 1.090 119 F CA 1.217 59.152 58.000 -0.108 0.000 1.323 119 F CB -1.048 37.904 39.000 -0.080 0.000 1.028 119 F HN 0.157 nan 8.300 nan 0.000 0.492 120 C N -0.022 119.247 119.300 -0.050 0.000 2.446 120 C HA -0.101 4.359 4.460 0.000 0.000 0.277 120 C C 3.142 177.828 174.990 -0.507 0.000 1.275 120 C CA 1.098 59.926 59.018 -0.317 0.000 1.727 120 C CB -1.427 26.244 27.740 -0.115 0.000 2.010 120 C HN 0.517 nan 8.230 nan 0.000 0.486 121 A N -0.092 122.656 122.820 -0.120 0.000 1.933 121 A HA -0.230 4.090 4.320 0.000 0.000 0.218 121 A C 2.061 179.532 177.584 -0.188 0.000 1.175 121 A CA 1.539 53.553 52.037 -0.038 0.000 0.628 121 A CB -0.591 18.449 19.000 0.067 0.000 0.814 121 A HN 0.758 nan 8.150 nan 0.000 0.444 122 Q N -0.555 119.098 119.800 -0.245 0.000 2.061 122 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 122 Q C 1.963 177.785 176.000 -0.297 0.000 0.984 122 Q CA 1.566 57.233 55.803 -0.228 0.000 0.846 122 Q CB -0.194 28.425 28.738 -0.198 0.000 0.902 122 Q HN 0.625 nan 8.270 nan 0.000 0.421 123 E N 0.378 120.264 120.200 -0.523 0.000 2.107 123 E HA -0.115 4.235 4.350 0.000 0.000 0.191 123 E C 1.994 178.202 176.600 -0.653 0.000 0.982 123 E CA 0.982 56.971 56.400 -0.684 0.000 0.809 123 E CB -0.223 28.727 29.700 -1.249 0.000 0.756 123 E HN 0.341 nan 8.360 nan 0.000 0.459 124 A N 1.778 124.140 122.820 -0.763 0.000 1.908 124 A HA -0.128 4.192 4.320 0.000 0.000 0.218 124 A C 2.443 179.993 177.584 -0.057 0.000 1.181 124 A CA 2.137 54.064 52.037 -0.183 0.000 0.627 124 A CB -0.585 18.385 19.000 -0.050 0.000 0.818 124 A HN 0.269 nan 8.150 nan 0.000 0.445 125 A N -0.271 122.491 122.820 -0.096 0.000 1.933 125 A HA -0.145 4.175 4.320 0.000 0.000 0.218 125 A C 2.074 179.637 177.584 -0.035 0.000 1.175 125 A CA 1.827 53.839 52.037 -0.042 0.000 0.628 125 A CB -0.401 18.568 19.000 -0.053 0.000 0.814 125 A HN 0.558 nan 8.150 nan 0.000 0.444 126 K N -0.249 120.114 120.400 -0.062 0.000 2.097 126 K HA -0.009 4.311 4.320 0.000 0.000 0.206 126 K C 1.763 178.364 176.600 0.002 0.000 1.049 126 K CA 1.284 57.551 56.287 -0.033 0.000 0.933 126 K CB -0.301 32.171 32.500 -0.047 0.000 0.717 126 K HN 0.476 nan 8.250 nan 0.000 0.442 127 L N 0.058 121.295 121.223 0.023 0.000 2.068 127 L HA -0.080 4.260 4.340 0.000 0.000 0.204 127 L C 2.468 179.375 176.870 0.062 0.000 1.076 127 L CA 1.068 55.949 54.840 0.067 0.000 0.753 127 L CB -0.380 41.758 42.059 0.131 0.000 0.910 127 L HN 0.217 nan 8.230 nan 0.000 0.439 128 M N 0.134 119.770 119.600 0.059 0.000 2.117 128 M HA -0.215 4.265 4.480 0.000 0.000 0.262 128 M C 2.200 178.518 176.300 0.029 0.000 1.065 128 M CA 1.923 57.255 55.300 0.052 0.000 1.114 128 M CB -0.407 32.222 32.600 0.050 0.000 1.361 128 M HN 0.320 nan 8.290 nan 0.000 0.408 129 E N 0.430 120.639 120.200 0.015 0.000 2.268 129 E HA -0.176 4.174 4.350 0.000 0.000 0.195 129 E C 1.580 178.187 176.600 0.011 0.000 0.995 129 E CA 0.930 57.333 56.400 0.006 0.000 0.836 129 E CB -0.280 29.418 29.700 -0.004 0.000 0.763 129 E HN 0.472 nan 8.360 nan 0.000 0.491 130 K N 0.208 120.620 120.400 0.019 0.000 2.288 130 K HA 0.024 4.344 4.320 0.000 0.000 0.201 130 K C 0.472 177.087 176.600 0.024 0.000 1.048 130 K CA 0.741 57.041 56.287 0.022 0.000 0.956 130 K CB 0.170 32.688 32.500 0.029 0.000 0.746 130 K HN 0.098 nan 8.250 nan 0.000 0.461 131 N N -0.383 118.335 118.700 0.029 0.000 2.553 131 N HA 0.110 4.850 4.740 0.000 0.000 0.298 131 N C -0.042 175.483 175.510 0.026 0.000 1.596 131 N CA 0.406 53.474 53.050 0.030 0.000 0.910 131 N CB 1.523 40.035 38.487 0.042 0.000 1.336 131 N HN 0.253 nan 8.380 nan 0.000 0.497 132 G N -0.078 108.732 108.800 0.017 0.000 2.159 132 G HA2 -0.114 3.846 3.960 0.000 0.000 0.256 132 G HA3 -0.114 3.846 3.960 0.000 0.000 0.256 132 G C 0.560 175.463 174.900 0.005 0.000 0.977 132 G CA 0.396 45.502 45.100 0.011 0.000 0.652 132 G HN 0.916 nan 8.290 nan 0.000 0.531 133 G N -1.928 106.875 108.800 0.006 0.000 2.500 133 G HA2 0.576 4.536 3.960 0.000 0.000 0.209 133 G HA3 0.576 4.536 3.960 0.000 0.000 0.209 133 G C 0.728 175.625 174.900 -0.005 0.000 1.283 133 G CA 0.785 45.874 45.100 -0.017 0.000 0.960 133 G HN 2.585 nan 8.290 nan 0.000 0.528 134 G N -2.485 106.273 108.800 -0.070 0.000 2.321 134 G HA2 0.681 4.642 3.960 0.000 0.000 0.296 134 G HA3 0.681 4.642 3.960 0.000 0.000 0.296 134 G C -1.807 172.964 174.900 -0.215 0.000 1.287 134 G CA 0.089 45.179 45.100 -0.016 0.000 0.846 134 G HN 1.393 nan 8.290 nan 0.000 0.508 135 H N -1.023 118.072 119.070 0.041 0.000 2.600 135 H HA 0.718 5.274 4.556 0.000 0.000 0.357 135 H C -0.389 174.948 175.328 0.016 0.000 1.106 135 H CA -0.430 55.620 56.048 0.005 0.000 1.193 135 H CB 2.037 31.778 29.762 -0.035 0.000 1.594 135 H HN 0.422 nan 8.280 nan 0.000 0.526 136 I N 3.299 123.921 120.570 0.086 0.000 2.436 136 I HA 0.366 4.536 4.170 0.000 0.000 0.289 136 I C -0.803 175.260 176.117 -0.089 0.000 1.010 136 I CA -0.886 60.415 61.300 0.002 0.000 1.098 136 I CB 1.662 39.699 38.000 0.061 0.000 1.266 136 I HN 0.230 nan 8.210 nan 0.000 0.434 137 V N 4.896 124.689 119.914 -0.202 0.000 2.588 137 V HA 0.445 4.565 4.120 0.000 0.000 0.304 137 V C -0.139 175.809 176.094 -0.243 0.000 1.042 137 V CA -0.446 61.755 62.300 -0.166 0.000 0.877 137 V CB 2.058 33.806 31.823 -0.126 0.000 0.996 137 V HN 0.737 nan 8.190 nan 0.000 0.425 138 S N 4.664 120.264 115.700 -0.166 0.000 2.638 138 S HA 0.705 5.175 4.470 0.000 0.000 0.298 138 S C -0.620 173.929 174.600 -0.085 0.000 1.111 138 S CA -0.564 57.546 58.200 -0.151 0.000 1.027 138 S CB 1.475 64.613 63.200 -0.103 0.000 1.064 138 S HN 0.472 nan 8.310 nan 0.000 0.525 139 I N 2.018 122.550 120.570 -0.063 0.000 2.377 139 I HA 0.523 4.693 4.170 0.000 0.000 0.293 139 I C 0.499 176.617 176.117 0.002 0.000 0.987 139 I CA -0.133 61.151 61.300 -0.026 0.000 1.185 139 I CB 1.180 39.170 38.000 -0.017 0.000 1.341 139 I HN 0.560 nan 8.210 nan 0.000 0.455 140 S N 4.079 119.789 115.700 0.017 0.000 2.841 140 S HA 0.881 5.351 4.470 0.000 0.000 0.318 140 S C -0.419 174.216 174.600 0.059 0.000 1.127 140 S CA -0.201 58.024 58.200 0.042 0.000 0.883 140 S CB 1.745 64.964 63.200 0.032 0.000 1.271 140 S HN 0.805 nan 8.310 nan 0.000 0.567 141 S N -0.219 115.530 115.700 0.083 0.000 2.671 141 S HA 0.489 4.959 4.470 0.000 0.000 0.277 141 S C 0.463 175.087 174.600 0.040 0.000 1.165 141 S CA -0.820 57.416 58.200 0.059 0.000 0.822 141 S CB 0.332 63.593 63.200 0.102 0.000 1.150 141 S HN 0.574 nan 8.310 nan 0.000 0.479 142 L N 0.866 122.078 121.223 -0.019 0.000 2.362 142 L HA 0.119 4.460 4.340 0.000 0.000 0.219 142 L C 2.510 179.381 176.870 0.002 0.000 1.134 142 L CA 1.261 56.090 54.840 -0.017 0.000 0.807 142 L CB -0.922 41.105 42.059 -0.053 0.000 0.927 142 L HN 1.004 nan 8.230 nan 0.000 0.447 143 G N -0.311 108.483 108.800 -0.009 0.000 2.559 143 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 143 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 143 G C 1.742 176.773 174.900 0.219 0.000 1.126 143 G CA 0.846 46.005 45.100 0.098 0.000 0.778 143 G HN 0.516 nan 8.290 nan 0.000 0.543 144 S N 0.852 116.653 115.700 0.168 0.000 2.402 144 S HA -0.077 4.393 4.470 0.000 0.000 0.229 144 S C 2.113 176.770 174.600 0.094 0.000 1.021 144 S CA 1.305 59.576 58.200 0.119 0.000 0.974 144 S CB -0.296 62.955 63.200 0.085 0.000 0.800 144 S HN 0.721 nan 8.310 nan 0.000 0.484 145 I N -3.381 117.239 120.570 0.083 0.000 4.403 145 I HA 0.496 4.666 4.170 0.000 0.000 0.331 145 I C 0.472 176.637 176.117 0.080 0.000 1.327 145 I CA -0.728 60.615 61.300 0.073 0.000 1.175 145 I CB 0.416 38.449 38.000 0.054 0.000 1.165 145 I HN -0.062 nan 8.210 nan 0.000 0.413 146 R N 0.753 121.303 120.500 0.084 0.000 2.943 146 R HA 0.415 4.755 4.340 0.000 0.000 0.246 146 R C -1.613 174.770 176.300 0.138 0.000 1.201 146 R CA -0.804 55.354 56.100 0.098 0.000 1.056 146 R CB 1.221 31.555 30.300 0.058 0.000 1.243 146 R HN 0.104 nan 8.270 nan 0.000 0.498 147 Y N 0.997 121.331 120.300 0.056 0.000 2.341 147 Y HA 0.424 4.974 4.550 0.000 0.000 0.340 147 Y C -0.862 175.070 175.900 0.054 0.000 0.997 147 Y CA -0.405 57.740 58.100 0.075 0.000 1.149 147 Y CB 0.656 39.155 38.460 0.065 0.000 1.171 147 Y HN 0.316 nan 8.280 nan 0.000 0.494 148 L N 6.210 127.076 121.223 -0.595 0.000 2.322 148 L HA 0.350 4.690 4.340 0.000 0.000 0.281 148 L C -0.101 176.333 176.870 -0.727 0.000 1.014 148 L CA -0.954 53.582 54.840 -0.507 0.000 0.815 148 L CB 1.774 43.575 42.059 -0.430 0.000 1.247 148 L HN 0.659 nan 8.230 nan 0.000 0.421 149 E N 3.516 123.499 120.200 -0.362 0.000 2.452 149 E HA -0.089 4.261 4.350 0.000 0.000 0.261 149 E C 0.133 176.740 176.600 0.012 0.000 0.987 149 E CA 0.169 56.517 56.400 -0.086 0.000 0.926 149 E CB 0.316 30.108 29.700 0.153 0.000 0.934 149 E HN 0.637 nan 8.360 nan 0.000 0.452 150 N N 2.114 120.848 118.700 0.057 0.000 2.863 150 N HA -0.307 4.433 4.740 0.000 0.000 0.245 150 N C -0.191 175.343 175.510 0.040 0.000 1.001 150 N CA 1.365 54.447 53.050 0.052 0.000 0.901 150 N CB -1.476 37.021 38.487 0.017 0.000 1.124 150 N HN 0.657 nan 8.380 nan 0.000 0.582 151 Y N 0.908 121.127 120.300 -0.135 0.000 2.493 151 Y HA 0.114 4.664 4.550 0.000 0.000 0.275 151 Y C 1.849 177.705 175.900 -0.073 0.000 1.183 151 Y CA 0.645 58.678 58.100 -0.113 0.000 1.258 151 Y CB 0.346 38.766 38.460 -0.067 0.000 1.108 151 Y HN 0.065 nan 8.280 nan 0.000 0.521 152 T N -0.358 114.208 114.554 0.020 0.000 2.597 152 T HA -0.319 4.031 4.350 0.000 0.000 0.267 152 T C 2.037 176.691 174.700 -0.076 0.000 1.053 152 T CA 2.728 64.848 62.100 0.033 0.000 1.165 152 T CB -0.748 68.191 68.868 0.117 0.000 0.863 152 T HN 0.659 nan 8.240 nan 0.000 0.427 153 T N 0.905 115.397 114.554 -0.104 0.000 2.665 153 T HA -0.130 4.220 4.350 0.000 0.000 0.268 153 T C 2.030 176.525 174.700 -0.342 0.000 1.035 153 T CA 1.603 63.594 62.100 -0.181 0.000 1.151 153 T CB -1.030 67.770 68.868 -0.113 0.000 0.862 153 T HN 0.243 nan 8.240 nan 0.000 0.438 154 V N 1.874 121.471 119.914 -0.529 0.000 2.379 154 V HA 0.082 4.202 4.120 0.000 0.000 0.245 154 V C 3.146 178.861 176.094 -0.632 0.000 1.044 154 V CA 1.654 63.528 62.300 -0.710 0.000 1.036 154 V CB -1.502 29.626 31.823 -1.158 0.000 0.664 154 V HN 0.687 nan 8.190 nan 0.000 0.453 155 G N -0.061 108.362 108.800 -0.627 0.000 2.418 155 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 155 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 155 G C 1.662 176.535 174.900 -0.045 0.000 1.158 155 G CA 1.218 46.291 45.100 -0.046 0.000 0.771 155 G HN 0.374 nan 8.290 nan 0.000 0.545 156 V N 1.844 121.698 119.914 -0.100 0.000 2.427 156 V HA -0.191 3.929 4.120 0.000 0.000 0.248 156 V C 3.255 179.251 176.094 -0.163 0.000 1.051 156 V CA 2.294 64.540 62.300 -0.089 0.000 1.048 156 V CB -0.356 31.411 31.823 -0.093 0.000 0.666 156 V HN 0.622 nan 8.190 nan 0.000 0.456 157 S N -0.334 115.216 115.700 -0.251 0.000 2.383 157 S HA -0.164 4.306 4.470 0.000 0.000 0.227 157 S C 1.965 176.492 174.600 -0.121 0.000 1.026 157 S CA 0.805 58.865 58.200 -0.233 0.000 0.981 157 S CB -0.271 62.764 63.200 -0.275 0.000 0.818 157 S HN 0.449 nan 8.310 nan 0.000 0.472 158 K N 1.933 122.284 120.400 -0.083 0.000 2.103 158 K HA 0.267 4.587 4.320 0.000 0.000 0.204 158 K C 2.492 179.097 176.600 0.009 0.000 1.052 158 K CA 1.161 57.440 56.287 -0.013 0.000 0.945 158 K CB -1.155 31.380 32.500 0.057 0.000 0.722 158 K HN 0.498 nan 8.250 nan 0.000 0.443 159 A N 1.690 124.518 122.820 0.014 0.000 1.908 159 A HA -0.124 4.196 4.320 0.000 0.000 0.218 159 A C 2.430 180.027 177.584 0.023 0.000 1.181 159 A CA 2.158 54.214 52.037 0.031 0.000 0.627 159 A CB -0.619 18.407 19.000 0.044 0.000 0.818 159 A HN 0.290 nan 8.150 nan 0.000 0.445 160 A N -0.331 122.486 122.820 -0.006 0.000 1.902 160 A HA -0.074 4.246 4.320 0.000 0.000 0.217 160 A C 2.227 179.812 177.584 0.001 0.000 1.181 160 A CA 1.529 53.562 52.037 -0.007 0.000 0.623 160 A CB -0.645 18.327 19.000 -0.046 0.000 0.818 160 A HN 0.697 nan 8.150 nan 0.000 0.443 161 L N -0.573 120.644 121.223 -0.011 0.000 2.046 161 L HA -0.200 4.140 4.340 0.000 0.000 0.208 161 L C 2.376 179.256 176.870 0.016 0.000 1.077 161 L CA 2.138 56.976 54.840 -0.003 0.000 0.747 161 L CB -0.349 41.702 42.059 -0.013 0.000 0.896 161 L HN 0.495 nan 8.230 nan 0.000 0.432 162 E N -0.201 120.014 120.200 0.024 0.000 2.152 162 E HA -0.168 4.182 4.350 0.000 0.000 0.192 162 E C 2.183 178.816 176.600 0.055 0.000 0.983 162 E CA 0.906 57.325 56.400 0.032 0.000 0.818 162 E CB -0.138 29.582 29.700 0.033 0.000 0.758 162 E HN 0.681 nan 8.360 nan 0.000 0.467 163 A N 1.222 124.088 122.820 0.078 0.000 1.898 163 A HA -0.156 4.164 4.320 0.000 0.000 0.216 163 A C 2.126 179.844 177.584 0.223 0.000 1.181 163 A CA 0.890 53.019 52.037 0.154 0.000 0.620 163 A CB -0.467 18.628 19.000 0.160 0.000 0.819 163 A HN 0.206 nan 8.150 nan 0.000 0.442 164 L N -0.029 121.269 121.223 0.125 0.000 2.131 164 L HA -0.103 4.237 4.340 0.000 0.000 0.210 164 L C 2.420 179.354 176.870 0.106 0.000 1.092 164 L CA 2.580 57.487 54.840 0.112 0.000 0.759 164 L CB -1.113 40.962 42.059 0.025 0.000 0.903 164 L HN 0.384 nan 8.230 nan 0.000 0.435 165 T N -0.518 114.073 114.554 0.063 0.000 2.720 165 T HA -0.206 4.144 4.350 0.000 0.000 0.268 165 T C 1.998 176.711 174.700 0.022 0.000 1.037 165 T CA 1.655 63.773 62.100 0.030 0.000 1.144 165 T CB -0.143 68.730 68.868 0.009 0.000 0.864 165 T HN 0.389 nan 8.240 nan 0.000 0.444 166 R N -0.423 120.091 120.500 0.024 0.000 2.066 166 R HA -0.035 4.305 4.340 0.000 0.000 0.232 166 R C 2.317 178.537 176.300 -0.133 0.000 1.131 166 R CA 1.384 57.441 56.100 -0.071 0.000 0.955 166 R CB -0.448 29.779 30.300 -0.123 0.000 0.851 166 R HN 0.438 nan 8.270 nan 0.000 0.432 167 Y N 1.079 121.367 120.300 -0.020 0.000 2.163 167 Y HA -0.158 4.392 4.550 0.000 0.000 0.288 167 Y C 2.277 178.158 175.900 -0.031 0.000 1.136 167 Y CA 1.220 59.305 58.100 -0.025 0.000 1.147 167 Y CB -0.277 38.166 38.460 -0.029 0.000 0.987 167 Y HN -0.026 nan 8.280 nan 0.000 0.509 168 L N -0.981 120.310 121.223 0.112 0.000 2.083 168 L HA -0.252 4.088 4.340 0.000 0.000 0.209 168 L C 2.667 179.541 176.870 0.006 0.000 1.083 168 L CA 1.040 55.906 54.840 0.043 0.000 0.752 168 L CB -0.854 41.223 42.059 0.031 0.000 0.899 168 L HN 0.233 nan 8.230 nan 0.000 0.433 169 A N -0.356 122.457 122.820 -0.011 0.000 1.908 169 A HA -0.149 4.171 4.320 0.000 0.000 0.218 169 A C 2.323 179.882 177.584 -0.042 0.000 1.181 169 A CA 1.890 53.908 52.037 -0.032 0.000 0.627 169 A CB -0.717 18.258 19.000 -0.042 0.000 0.818 169 A HN 0.202 nan 8.150 nan 0.000 0.445 170 V N -0.159 119.722 119.914 -0.055 0.000 2.255 170 V HA -0.197 3.923 4.120 0.000 0.000 0.243 170 V C 2.355 178.432 176.094 -0.029 0.000 1.038 170 V CA 2.086 64.352 62.300 -0.057 0.000 1.008 170 V CB -0.778 30.990 31.823 -0.092 0.000 0.645 170 V HN 0.608 nan 8.190 nan 0.000 0.449 171 E N -0.118 120.077 120.200 -0.008 0.000 2.274 171 E HA -0.044 4.306 4.350 0.000 0.000 0.194 171 E C 1.984 178.579 176.600 -0.009 0.000 0.996 171 E CA 0.734 57.135 56.400 0.002 0.000 0.840 171 E CB -0.004 29.711 29.700 0.025 0.000 0.772 171 E HN 0.514 nan 8.360 nan 0.000 0.491 172 L N 0.285 121.500 121.223 -0.014 0.000 2.558 172 L HA 0.044 4.384 4.340 0.000 0.000 0.225 172 L C 2.174 179.026 176.870 -0.030 0.000 1.128 172 L CA -0.052 54.775 54.840 -0.021 0.000 0.868 172 L CB 0.050 42.098 42.059 -0.019 0.000 1.006 172 L HN 0.001 nan 8.230 nan 0.000 0.454 173 S N 1.059 116.739 115.700 -0.033 0.000 2.374 173 S HA -0.120 4.350 4.470 0.000 0.000 0.227 173 S C -0.469 174.112 174.600 -0.033 0.000 1.037 173 S CA 1.579 59.756 58.200 -0.038 0.000 1.024 173 S CB -0.875 62.303 63.200 -0.037 0.000 0.861 173 S HN 0.326 nan 8.310 nan 0.000 0.456 174 P HA -0.033 nan 4.420 nan 0.000 0.225 174 P C 0.656 177.943 177.300 -0.022 0.000 1.148 174 P CA 0.983 64.071 63.100 -0.021 0.000 0.779 174 P CB -0.026 31.665 31.700 -0.016 0.000 0.780 175 K N -0.518 119.867 120.400 -0.025 0.000 2.444 175 K HA 0.053 4.373 4.320 0.000 0.000 0.193 175 K C 0.075 176.656 176.600 -0.032 0.000 1.024 175 K CA 0.175 56.448 56.287 -0.024 0.000 1.077 175 K CB -0.047 32.440 32.500 -0.022 0.000 0.833 175 K HN -0.054 nan 8.250 nan 0.000 0.517 176 Q N -0.277 119.497 119.800 -0.043 0.000 2.493 176 Q HA -0.183 4.157 4.340 0.000 0.000 0.278 176 Q C -0.606 175.334 176.000 -0.100 0.000 1.216 176 Q CA 1.004 56.770 55.803 -0.063 0.000 0.875 176 Q CB -2.443 26.267 28.738 -0.046 0.000 1.262 176 Q HN 0.443 nan 8.270 nan 0.000 0.468 177 I N 0.782 121.296 120.570 -0.093 0.000 2.378 177 I HA 0.394 4.564 4.170 0.000 0.000 0.291 177 I C 0.309 176.346 176.117 -0.134 0.000 0.992 177 I CA -1.073 60.156 61.300 -0.119 0.000 1.154 177 I CB 1.196 39.165 38.000 -0.051 0.000 1.315 177 I HN -0.063 nan 8.210 nan 0.000 0.448 178 I N 7.246 127.685 120.570 -0.219 0.000 2.339 178 I HA 0.333 4.503 4.170 0.000 0.000 0.290 178 I C -0.341 175.735 176.117 -0.069 0.000 0.994 178 I CA -0.403 60.804 61.300 -0.155 0.000 1.191 178 I CB 1.568 39.434 38.000 -0.223 0.000 1.343 178 I HN 0.135 nan 8.210 nan 0.000 0.458 179 V N 7.000 126.890 119.914 -0.039 0.000 2.487 179 V HA 0.619 4.739 4.120 0.000 0.000 0.298 179 V C -0.185 175.896 176.094 -0.022 0.000 1.028 179 V CA -0.596 61.691 62.300 -0.021 0.000 0.860 179 V CB 1.494 33.309 31.823 -0.014 0.000 0.991 179 V HN 0.771 nan 8.190 nan 0.000 0.427 180 N N 1.789 120.474 118.700 -0.025 0.000 3.204 180 N HA 0.873 5.614 4.740 0.000 0.000 0.285 180 N C -0.967 174.524 175.510 -0.032 0.000 1.536 180 N CA -0.403 52.633 53.050 -0.022 0.000 0.832 180 N CB 2.531 41.008 38.487 -0.017 0.000 1.645 180 N HN 0.780 nan 8.380 nan 0.000 0.586 181 A N 0.053 122.861 122.820 -0.019 0.000 2.556 181 A HA 0.720 5.040 4.320 0.000 0.000 0.294 181 A C -1.473 176.107 177.584 -0.006 0.000 1.091 181 A CA -0.462 51.561 52.037 -0.022 0.000 0.704 181 A CB 1.395 20.387 19.000 -0.014 0.000 1.300 181 A HN 0.230 nan 8.150 nan 0.000 0.406 182 V N 1.064 120.973 119.914 -0.009 0.000 2.531 182 V HA 0.664 4.784 4.120 0.000 0.000 0.301 182 V C 0.092 176.189 176.094 0.005 0.000 1.034 182 V CA -0.449 61.854 62.300 0.004 0.000 0.865 182 V CB 1.650 33.474 31.823 0.002 0.000 0.995 182 V HN 0.958 nan 8.190 nan 0.000 0.424 183 S N 3.570 119.275 115.700 0.009 0.000 2.449 183 S HA 0.796 5.266 4.470 0.000 0.000 0.310 183 S C 0.088 174.689 174.600 0.002 0.000 1.096 183 S CA -0.072 58.135 58.200 0.011 0.000 1.095 183 S CB 1.123 64.333 63.200 0.016 0.000 1.007 183 S HN 1.078 nan 8.310 nan 0.000 0.474 184 G N 2.606 111.404 108.800 -0.002 0.000 2.441 184 G HA2 0.635 4.595 3.960 0.000 0.000 0.334 184 G HA3 0.635 4.595 3.960 0.000 0.000 0.334 184 G C 0.377 175.255 174.900 -0.038 0.000 1.161 184 G CA -0.494 44.595 45.100 -0.018 0.000 0.935 184 G HN 0.960 nan 8.290 nan 0.000 0.488 185 G N -0.616 108.155 108.800 -0.048 0.000 2.570 185 G HA2 0.567 4.527 3.960 0.000 0.000 0.276 185 G HA3 0.567 4.527 3.960 0.000 0.000 0.276 185 G C 0.603 175.446 174.900 -0.096 0.000 1.346 185 G CA 0.276 45.331 45.100 -0.073 0.000 1.034 185 G HN 1.163 nan 8.290 nan 0.000 0.512 186 A N -1.021 121.722 122.820 -0.127 0.000 2.462 186 A HA 0.537 4.857 4.320 0.000 0.000 0.243 186 A C -0.035 177.481 177.584 -0.114 0.000 1.076 186 A CA 0.185 52.126 52.037 -0.160 0.000 0.773 186 A CB -0.114 18.761 19.000 -0.208 0.000 1.010 186 A HN 0.525 nan 8.150 nan 0.000 0.493 187 I N 1.077 121.582 120.570 -0.108 0.000 2.582 187 I HA 0.202 4.372 4.170 0.000 0.000 0.292 187 I C -0.824 175.250 176.117 -0.072 0.000 1.066 187 I CA -0.692 60.565 61.300 -0.071 0.000 1.053 187 I CB 2.288 40.261 38.000 -0.044 0.000 1.241 187 I HN 0.590 nan 8.210 nan 0.000 0.421 188 D N 4.773 125.138 120.400 -0.058 0.000 2.608 188 D HA 0.124 4.764 4.640 0.000 0.000 0.224 188 D C 0.172 176.451 176.300 -0.034 0.000 1.123 188 D CA 0.094 54.062 54.000 -0.053 0.000 1.030 188 D CB 0.195 40.968 40.800 -0.046 0.000 1.093 188 D HN 0.667 nan 8.370 nan 0.000 0.497 189 T N -1.417 113.120 114.554 -0.027 0.000 2.922 189 T HA 0.265 4.615 4.350 0.000 0.000 0.281 189 T C 1.065 175.759 174.700 -0.010 0.000 1.005 189 T CA -0.744 61.351 62.100 -0.009 0.000 0.982 189 T CB 1.104 69.979 68.868 0.011 0.000 1.158 189 T HN -0.163 nan 8.240 nan 0.000 0.566 190 D N 0.291 120.687 120.400 -0.007 0.000 2.263 190 D HA 0.009 4.649 4.640 0.000 0.000 0.208 190 D C 2.190 178.443 176.300 -0.078 0.000 0.971 190 D CA 1.393 55.370 54.000 -0.038 0.000 0.867 190 D CB -0.645 40.141 40.800 -0.023 0.000 0.929 190 D HN 0.708 nan 8.370 nan 0.000 0.492 191 A N 0.334 123.169 122.820 0.026 0.000 1.969 191 A HA -0.113 4.207 4.320 0.000 0.000 0.218 191 A C 2.050 179.758 177.584 0.206 0.000 1.169 191 A CA 0.654 52.781 52.037 0.150 0.000 0.635 191 A CB -0.493 18.661 19.000 0.257 0.000 0.810 191 A HN 0.224 nan 8.150 nan 0.000 0.445 192 L N 0.352 121.637 121.223 0.103 0.000 2.275 192 L HA -0.093 4.247 4.340 0.000 0.000 0.215 192 L C 2.301 179.271 176.870 0.167 0.000 1.119 192 L CA 2.209 57.100 54.840 0.086 0.000 0.790 192 L CB -0.421 41.578 42.059 -0.099 0.000 0.919 192 L HN 0.603 nan 8.230 nan 0.000 0.443 193 K N -2.540 117.869 120.400 0.015 0.000 2.362 193 K HA -0.141 4.179 4.320 0.000 0.000 0.200 193 K C 1.552 178.153 176.600 0.002 0.000 1.046 193 K CA 1.207 57.481 56.287 -0.021 0.000 0.952 193 K CB -0.430 32.015 32.500 -0.092 0.000 0.753 193 K HN 0.362 nan 8.250 nan 0.000 0.466 194 H N -0.056 119.128 119.070 0.190 0.000 2.521 194 H HA 0.019 4.575 4.556 0.000 0.000 0.286 194 H C -0.238 175.097 175.328 0.012 0.000 1.034 194 H CA 0.439 56.528 56.048 0.068 0.000 1.278 194 H CB -0.229 29.524 29.762 -0.015 0.000 1.386 194 H HN 0.139 nan 8.280 nan 0.000 0.567 195 F N 2.685 122.703 119.950 0.113 0.000 2.424 195 F HA 0.157 4.684 4.527 0.000 0.000 0.356 195 F C -1.055 174.771 175.800 0.043 0.000 1.110 195 F CA -2.636 55.410 58.000 0.075 0.000 1.161 195 F CB 1.067 40.097 39.000 0.049 0.000 1.115 195 F HN -0.039 nan 8.300 nan 0.000 0.507 196 P HA -0.171 nan 4.420 nan 0.000 0.220 196 P C 0.361 177.731 177.300 0.118 0.000 1.148 196 P CA 1.262 64.426 63.100 0.108 0.000 0.803 196 P CB 0.088 31.826 31.700 0.064 0.000 0.782 197 N N -0.068 118.731 118.700 0.164 0.000 2.378 197 N HA 0.015 4.756 4.740 0.000 0.000 0.243 197 N C 1.453 177.016 175.510 0.088 0.000 1.137 197 N CA -0.307 52.813 53.050 0.117 0.000 0.862 197 N CB -0.606 37.951 38.487 0.117 0.000 1.116 197 N HN 0.117 nan 8.380 nan 0.000 0.499 198 R N 1.302 121.862 120.500 0.100 0.000 2.096 198 R HA -0.150 4.190 4.340 0.000 0.000 0.240 198 R C 1.332 177.617 176.300 -0.024 0.000 1.139 198 R CA 1.672 57.779 56.100 0.012 0.000 0.952 198 R CB -0.020 30.301 30.300 0.035 0.000 0.854 198 R HN 0.297 nan 8.270 nan 0.000 0.436 199 E N -0.097 120.103 120.200 0.000 0.000 2.077 199 E HA -0.181 4.169 4.350 0.000 0.000 0.193 199 E C 1.604 178.193 176.600 -0.017 0.000 0.989 199 E CA 1.407 57.801 56.400 -0.010 0.000 0.800 199 E CB -0.049 29.652 29.700 0.002 0.000 0.746 199 E HN 0.457 nan 8.360 nan 0.000 0.452 200 D N 0.583 120.978 120.400 -0.007 0.000 2.144 200 D HA -0.117 4.523 4.640 0.000 0.000 0.200 200 D C 2.078 178.355 176.300 -0.038 0.000 0.978 200 D CA 0.687 54.680 54.000 -0.011 0.000 0.833 200 D CB -0.134 40.671 40.800 0.009 0.000 0.961 200 D HN 0.169 nan 8.370 nan 0.000 0.470 201 L N 0.166 121.349 121.223 -0.068 0.000 2.093 201 L HA -0.111 4.229 4.340 0.000 0.000 0.208 201 L C 2.511 179.314 176.870 -0.111 0.000 1.085 201 L CA 0.604 55.368 54.840 -0.125 0.000 0.755 201 L CB -0.273 41.642 42.059 -0.239 0.000 0.904 201 L HN 0.035 nan 8.230 nan 0.000 0.435 202 L N -0.591 120.577 121.223 -0.092 0.000 2.056 202 L HA -0.188 4.152 4.340 0.000 0.000 0.207 202 L C 2.606 179.444 176.870 -0.053 0.000 1.078 202 L CA 0.938 55.734 54.840 -0.074 0.000 0.749 202 L CB -0.365 41.658 42.059 -0.060 0.000 0.901 202 L HN 0.219 nan 8.230 nan 0.000 0.433 203 E N 0.593 120.768 120.200 -0.041 0.000 2.072 203 E HA -0.263 4.087 4.350 0.000 0.000 0.191 203 E C 1.679 178.260 176.600 -0.032 0.000 0.985 203 E CA 1.654 58.036 56.400 -0.030 0.000 0.801 203 E CB -0.062 29.626 29.700 -0.020 0.000 0.750 203 E HN 0.444 nan 8.360 nan 0.000 0.452 204 D N -0.720 119.658 120.400 -0.037 0.000 2.117 204 D HA -0.119 4.521 4.640 0.000 0.000 0.197 204 D C 1.816 178.091 176.300 -0.042 0.000 0.987 204 D CA 1.705 55.683 54.000 -0.035 0.000 0.829 204 D CB -0.214 40.562 40.800 -0.040 0.000 0.961 204 D HN 0.248 nan 8.370 nan 0.000 0.460 205 A N 0.221 123.007 122.820 -0.056 0.000 1.898 205 A HA -0.123 4.197 4.320 0.000 0.000 0.216 205 A C 2.267 179.825 177.584 -0.043 0.000 1.181 205 A CA 1.270 53.273 52.037 -0.057 0.000 0.620 205 A CB -0.479 18.478 19.000 -0.073 0.000 0.819 205 A HN 0.200 nan 8.150 nan 0.000 0.442 206 R N -1.060 119.417 120.500 -0.039 0.000 2.090 206 R HA -0.038 4.302 4.340 0.000 0.000 0.228 206 R C 2.223 178.508 176.300 -0.025 0.000 1.110 206 R CA 1.231 57.312 56.100 -0.031 0.000 0.973 206 R CB -0.128 30.155 30.300 -0.029 0.000 0.869 206 R HN 0.474 nan 8.270 nan 0.000 0.440 207 Q N -0.337 119.449 119.800 -0.024 0.000 2.302 207 Q HA 0.067 4.407 4.340 0.000 0.000 0.202 207 Q C 0.916 176.905 176.000 -0.018 0.000 0.936 207 Q CA 0.907 56.699 55.803 -0.019 0.000 0.886 207 Q CB 0.385 29.114 28.738 -0.016 0.000 0.986 207 Q HN 0.341 nan 8.270 nan 0.000 0.487 208 N N -0.282 118.405 118.700 -0.021 0.000 2.181 208 N HA 0.037 4.777 4.740 0.000 0.000 0.207 208 N C -0.298 175.200 175.510 -0.020 0.000 1.182 208 N CA 0.155 53.194 53.050 -0.018 0.000 0.893 208 N CB 0.937 39.413 38.487 -0.017 0.000 1.032 208 N HN -0.016 nan 8.380 nan 0.000 0.513 209 T N 2.666 117.205 114.554 -0.025 0.000 2.834 209 T HA 0.125 4.475 4.350 0.000 0.000 0.298 209 T C -1.525 173.162 174.700 -0.021 0.000 0.966 209 T CA -0.829 61.255 62.100 -0.025 0.000 1.141 209 T CB 1.865 70.715 68.868 -0.030 0.000 0.905 209 T HN 0.002 nan 8.240 nan 0.000 0.535 210 P HA -0.059 nan 4.420 nan 0.000 0.218 210 P C 1.409 178.698 177.300 -0.018 0.000 1.148 210 P CA 0.561 63.651 63.100 -0.016 0.000 0.822 210 P CB 0.074 31.765 31.700 -0.015 0.000 0.784 211 A N -0.707 122.101 122.820 -0.020 0.000 2.076 211 A HA 0.135 4.455 4.320 0.000 0.000 0.220 211 A C 1.834 179.406 177.584 -0.020 0.000 1.160 211 A CA 1.563 53.588 52.037 -0.020 0.000 0.653 211 A CB -1.520 17.466 19.000 -0.023 0.000 0.801 211 A HN 0.286 nan 8.150 nan 0.000 0.455 212 G N -1.263 107.525 108.800 -0.020 0.000 2.141 212 G HA2 -0.235 3.725 3.960 0.000 0.000 0.242 212 G HA3 -0.235 3.725 3.960 0.000 0.000 0.242 212 G C 0.123 175.011 174.900 -0.020 0.000 0.982 212 G CA 0.561 45.650 45.100 -0.019 0.000 0.662 212 G HN 1.380 nan 8.290 nan 0.000 0.527 213 R N -1.728 118.759 120.500 -0.023 0.000 2.716 213 R HA 0.767 5.107 4.340 0.000 0.000 0.271 213 R C -0.244 176.038 176.300 -0.029 0.000 1.028 213 R CA -1.297 54.788 56.100 -0.025 0.000 0.883 213 R CB 0.684 30.970 30.300 -0.023 0.000 1.250 213 R HN 0.113 nan 8.270 nan 0.000 0.465 214 M N 1.392 120.972 119.600 -0.032 0.000 2.247 214 M HA 0.221 4.701 4.480 0.000 0.000 0.326 214 M C 0.031 176.310 176.300 -0.036 0.000 1.134 214 M CA -0.824 54.453 55.300 -0.039 0.000 1.136 214 M CB 1.562 34.136 32.600 -0.044 0.000 1.454 214 M HN 0.357 nan 8.290 nan 0.000 0.467 215 V N 2.511 122.401 119.914 -0.040 0.000 2.763 215 V HA -0.028 4.092 4.120 0.000 0.000 0.306 215 V C 0.436 176.510 176.094 -0.034 0.000 1.059 215 V CA 0.304 62.582 62.300 -0.036 0.000 1.138 215 V CB 0.058 31.858 31.823 -0.039 0.000 0.940 215 V HN 0.693 nan 8.190 nan 0.000 0.489 216 E N 2.666 122.850 120.200 -0.027 0.000 2.249 216 E HA 0.434 4.784 4.350 0.000 0.000 0.263 216 E C 1.100 177.688 176.600 -0.020 0.000 0.950 216 E CA -0.823 55.563 56.400 -0.024 0.000 0.827 216 E CB 2.070 31.758 29.700 -0.020 0.000 1.220 216 E HN 0.443 nan 8.360 nan 0.000 0.411 217 I N 1.000 121.560 120.570 -0.016 0.000 2.145 217 I HA -0.362 3.808 4.170 0.000 0.000 0.244 217 I C 2.523 178.633 176.117 -0.011 0.000 1.075 217 I CA 1.550 62.843 61.300 -0.011 0.000 1.332 217 I CB -0.261 37.734 38.000 -0.008 0.000 1.033 217 I HN 0.508 nan 8.210 nan 0.000 0.410 218 K N 0.803 121.196 120.400 -0.011 0.000 2.113 218 K HA -0.258 4.062 4.320 0.000 0.000 0.208 218 K C 1.566 178.159 176.600 -0.011 0.000 1.047 218 K CA 2.029 58.310 56.287 -0.010 0.000 0.928 218 K CB -0.090 32.403 32.500 -0.011 0.000 0.716 218 K HN 0.366 nan 8.250 nan 0.000 0.446 219 D N 0.170 120.561 120.400 -0.014 0.000 2.149 219 D HA -0.136 4.504 4.640 0.000 0.000 0.201 219 D C 2.016 178.309 176.300 -0.011 0.000 0.972 219 D CA 0.943 54.933 54.000 -0.016 0.000 0.835 219 D CB -0.008 40.779 40.800 -0.020 0.000 0.966 219 D HN 0.258 nan 8.370 nan 0.000 0.476 220 M N 0.637 120.231 119.600 -0.010 0.000 2.086 220 M HA -0.095 4.385 4.480 0.000 0.000 0.261 220 M C 2.485 178.782 176.300 -0.005 0.000 1.067 220 M CA 0.726 56.021 55.300 -0.007 0.000 1.116 220 M CB -0.924 31.671 32.600 -0.009 0.000 1.348 220 M HN -0.102 nan 8.290 nan 0.000 0.407 221 V N 0.812 120.721 119.914 -0.008 0.000 2.343 221 V HA -0.262 3.858 4.120 0.000 0.000 0.247 221 V C 1.962 178.056 176.094 -0.000 0.000 1.051 221 V CA 1.810 64.104 62.300 -0.010 0.000 1.036 221 V CB -0.810 31.006 31.823 -0.011 0.000 0.654 221 V HN 0.337 nan 8.190 nan 0.000 0.451 222 D N -0.103 120.299 120.400 0.004 0.000 2.123 222 D HA -0.151 4.489 4.640 0.000 0.000 0.196 222 D C 2.291 178.619 176.300 0.046 0.000 0.992 222 D CA 1.931 55.940 54.000 0.014 0.000 0.833 222 D CB -0.368 40.430 40.800 -0.003 0.000 0.954 222 D HN 0.391 nan 8.370 nan 0.000 0.455 223 T N 0.324 114.904 114.554 0.044 0.000 2.777 223 T HA -0.071 4.279 4.350 0.000 0.000 0.266 223 T C 2.252 177.015 174.700 0.105 0.000 1.040 223 T CA 0.639 62.799 62.100 0.100 0.000 1.141 223 T CB -0.234 68.674 68.868 0.066 0.000 0.868 223 T HN -0.039 nan 8.240 nan 0.000 0.444 224 V N 1.689 121.621 119.914 0.030 0.000 2.287 224 V HA -0.226 3.894 4.120 0.000 0.000 0.248 224 V C 2.523 178.597 176.094 -0.033 0.000 1.053 224 V CA 2.115 64.403 62.300 -0.020 0.000 1.027 224 V CB -0.627 31.167 31.823 -0.049 0.000 0.646 224 V HN 0.588 nan 8.190 nan 0.000 0.447 225 E N -0.275 119.923 120.200 -0.003 0.000 2.085 225 E HA -0.289 4.061 4.350 0.000 0.000 0.194 225 E C 2.131 178.749 176.600 0.030 0.000 0.994 225 E CA 1.804 58.200 56.400 -0.006 0.000 0.801 225 E CB -0.259 29.454 29.700 0.021 0.000 0.743 225 E HN 0.638 nan 8.360 nan 0.000 0.453 226 F N 1.047 120.960 119.950 -0.061 0.000 2.102 226 F HA -0.146 4.381 4.527 0.000 0.000 0.298 226 F C 1.930 177.686 175.800 -0.073 0.000 1.105 226 F CA 1.245 59.212 58.000 -0.054 0.000 1.239 226 F CB -0.033 38.946 39.000 -0.035 0.000 0.991 226 F HN -0.012 nan 8.300 nan 0.000 0.474 227 L N 0.571 121.635 121.223 -0.265 0.000 2.465 227 L HA -0.073 4.267 4.340 0.000 0.000 0.224 227 L C 1.724 178.399 176.870 -0.324 0.000 1.145 227 L CA 0.649 55.279 54.840 -0.350 0.000 0.834 227 L CB -0.324 41.660 42.059 -0.124 0.000 0.944 227 L HN 0.314 nan 8.230 nan 0.000 0.451 228 V N -5.115 114.577 119.914 -0.370 0.000 3.483 228 V HA 0.142 4.262 4.120 0.000 0.000 0.301 228 V C 1.740 177.377 176.094 -0.762 0.000 1.389 228 V CA 0.577 62.495 62.300 -0.637 0.000 1.101 228 V CB 0.233 31.842 31.823 -0.357 0.000 0.971 228 V HN 0.347 nan 8.190 nan 0.000 0.434 229 S N -1.375 114.031 115.700 -0.490 0.000 2.548 229 S HA 0.147 4.618 4.470 0.000 0.000 0.215 229 S C 1.317 175.831 174.600 -0.143 0.000 0.976 229 S CA 0.703 58.766 58.200 -0.228 0.000 0.908 229 S CB 0.318 63.458 63.200 -0.100 0.000 0.781 229 S HN 1.113 nan 8.310 nan 0.000 0.519 230 S N 0.445 116.049 115.700 -0.161 0.000 1.762 230 S HA -0.145 4.325 4.470 0.000 0.000 0.244 230 S C 0.827 175.414 174.600 -0.023 0.000 0.965 230 S CA 1.115 59.312 58.200 -0.004 0.000 1.348 230 S CB -1.505 61.708 63.200 0.022 0.000 1.653 230 S HN 0.523 nan 8.310 nan 0.000 0.536 231 K N 0.958 121.316 120.400 -0.069 0.000 2.487 231 K HA 0.464 4.784 4.320 0.000 0.000 0.192 231 K C 1.072 177.596 176.600 -0.127 0.000 1.027 231 K CA 0.888 57.171 56.287 -0.006 0.000 1.054 231 K CB -0.007 32.594 32.500 0.168 0.000 0.824 231 K HN 0.556 nan 8.250 nan 0.000 0.510 232 A N 0.660 123.283 122.820 -0.328 0.000 2.606 232 A HA 0.140 4.460 4.320 0.000 0.000 0.290 232 A C 0.417 177.917 177.584 -0.140 0.000 1.174 232 A CA -0.280 51.498 52.037 -0.431 0.000 0.958 232 A CB 0.222 18.696 19.000 -0.876 0.000 1.194 232 A HN -0.080 nan 8.150 nan 0.000 0.526 233 D N -0.010 120.368 120.400 -0.037 0.000 2.309 233 D HA -0.067 4.573 4.640 0.000 0.000 0.212 233 D C 1.295 177.587 176.300 -0.014 0.000 0.968 233 D CA 1.079 55.085 54.000 0.009 0.000 0.882 233 D CB 0.102 40.919 40.800 0.030 0.000 0.918 233 D HN 0.331 nan 8.370 nan 0.000 0.503 234 M N -0.020 119.574 119.600 -0.011 0.000 2.404 234 M HA 0.220 4.700 4.480 0.000 0.000 0.271 234 M C 0.028 176.327 176.300 -0.003 0.000 1.128 234 M CA -0.111 55.186 55.300 -0.005 0.000 0.982 234 M CB 0.572 33.175 32.600 0.005 0.000 1.445 234 M HN -0.131 nan 8.290 nan 0.000 0.495 235 I N 2.037 122.600 120.570 -0.011 0.000 2.312 235 I HA 0.217 4.387 4.170 0.000 0.000 0.291 235 I C 0.103 176.210 176.117 -0.016 0.000 1.031 235 I CA -0.064 61.235 61.300 -0.002 0.000 1.293 235 I CB 0.512 38.515 38.000 0.006 0.000 1.403 235 I HN 0.061 nan 8.210 nan 0.000 0.484 236 R N 4.529 125.020 120.500 -0.015 0.000 2.538 236 R HA 0.403 4.743 4.340 0.000 0.000 0.292 236 R C 0.368 176.652 176.300 -0.027 0.000 1.008 236 R CA -0.622 55.462 56.100 -0.026 0.000 0.896 236 R CB 1.957 32.237 30.300 -0.033 0.000 1.187 236 R HN 0.897 nan 8.270 nan 0.000 0.440 237 G N 1.886 110.669 108.800 -0.028 0.000 2.160 237 G HA2 -0.252 3.708 3.960 0.000 0.000 0.251 237 G HA3 -0.252 3.708 3.960 0.000 0.000 0.251 237 G C 0.035 174.923 174.900 -0.019 0.000 1.008 237 G CA 0.138 45.220 45.100 -0.030 0.000 0.724 237 G HN 0.424 nan 8.290 nan 0.000 0.514 238 Q N 0.001 119.796 119.800 -0.008 0.000 2.214 238 Q HA 0.599 4.939 4.340 0.000 0.000 0.251 238 Q C -0.137 175.868 176.000 0.008 0.000 0.936 238 Q CA -0.067 55.738 55.803 0.003 0.000 0.894 238 Q CB 1.602 30.349 28.738 0.016 0.000 1.252 238 Q HN 0.194 nan 8.270 nan 0.000 0.448 239 T N 2.373 116.935 114.554 0.013 0.000 2.772 239 T HA 0.517 4.867 4.350 0.000 0.000 0.288 239 T C 0.343 175.056 174.700 0.022 0.000 0.994 239 T CA -0.407 61.702 62.100 0.015 0.000 0.951 239 T CB 0.312 69.189 68.868 0.016 0.000 0.933 239 T HN 0.309 nan 8.240 nan 0.000 0.447 240 I N 4.272 124.859 120.570 0.028 0.000 2.342 240 I HA 0.353 4.523 4.170 0.000 0.000 0.291 240 I C 0.148 176.278 176.117 0.021 0.000 1.010 240 I CA -0.622 60.698 61.300 0.034 0.000 1.308 240 I CB 0.967 39.003 38.000 0.061 0.000 1.400 240 I HN 0.450 nan 8.210 nan 0.000 0.488 241 I N 7.024 127.602 120.570 0.013 0.000 2.342 241 I HA 0.200 4.370 4.170 0.000 0.000 0.291 241 I C -0.323 175.793 176.117 -0.002 0.000 1.010 241 I CA -0.494 60.809 61.300 0.005 0.000 1.308 241 I CB 1.438 39.440 38.000 0.002 0.000 1.400 241 I HN 0.233 nan 8.210 nan 0.000 0.488 242 V N 6.298 126.208 119.914 -0.007 0.000 2.284 242 V HA 0.246 4.366 4.120 0.000 0.000 0.274 242 V C -0.223 175.859 176.094 -0.021 0.000 1.023 242 V CA -0.268 62.024 62.300 -0.013 0.000 0.808 242 V CB 0.886 32.703 31.823 -0.011 0.000 1.035 242 V HN 0.907 nan 8.190 nan 0.000 0.445 243 D N 2.400 122.786 120.400 -0.024 0.000 2.583 243 D HA 0.150 4.790 4.640 0.000 0.000 0.282 243 D C 1.149 177.431 176.300 -0.030 0.000 1.485 243 D CA 0.413 54.395 54.000 -0.030 0.000 0.834 243 D CB 0.283 41.065 40.800 -0.031 0.000 1.258 243 D HN 0.732 nan 8.370 nan 0.000 0.470 244 G N 0.391 109.175 108.800 -0.027 0.000 2.166 244 G HA2 -0.060 3.900 3.960 0.000 0.000 0.260 244 G HA3 -0.060 3.900 3.960 0.000 0.000 0.260 244 G C 1.301 176.187 174.900 -0.023 0.000 0.986 244 G CA 0.845 45.930 45.100 -0.026 0.000 0.683 244 G HN 1.494 nan 8.290 nan 0.000 0.527 245 G N -0.877 107.910 108.800 -0.021 0.000 2.159 245 G HA2 -0.235 3.725 3.960 0.000 0.000 0.256 245 G HA3 -0.235 3.725 3.960 0.000 0.000 0.256 245 G C 1.106 175.996 174.900 -0.017 0.000 0.977 245 G CA 1.398 46.488 45.100 -0.018 0.000 0.652 245 G HN 1.435 nan 8.290 nan 0.000 0.531 246 R N 2.047 122.534 120.500 -0.022 0.000 2.103 246 R HA -0.097 4.243 4.340 0.000 0.000 0.242 246 R C 2.833 179.122 176.300 -0.017 0.000 1.142 246 R CA 2.923 59.009 56.100 -0.023 0.000 0.960 246 R CB -0.719 29.561 30.300 -0.033 0.000 0.858 246 R HN 0.866 nan 8.270 nan 0.000 0.439 247 S N -0.484 115.207 115.700 -0.015 0.000 2.555 247 S HA -0.010 4.461 4.470 0.000 0.000 0.230 247 S C 1.856 176.455 174.600 -0.002 0.000 0.978 247 S CA 0.690 58.885 58.200 -0.008 0.000 0.934 247 S CB -0.326 62.870 63.200 -0.007 0.000 0.766 247 S HN 0.368 nan 8.310 nan 0.000 0.533 248 L N 0.424 121.644 121.223 -0.005 0.000 2.217 248 L HA 0.211 4.551 4.340 0.000 0.000 0.211 248 L C 1.029 177.899 176.870 -0.000 0.000 1.107 248 L CA 0.404 55.243 54.840 -0.002 0.000 0.783 248 L CB -0.510 41.546 42.059 -0.005 0.000 0.919 248 L HN 0.292 nan 8.230 nan 0.000 0.442 249 L N -1.191 120.031 121.223 -0.002 0.000 2.466 249 L HA 0.129 4.469 4.340 0.000 0.000 0.257 249 L C 1.055 177.927 176.870 0.004 0.000 1.189 249 L CA -0.383 54.457 54.840 -0.000 0.000 0.813 249 L CB 1.124 43.181 42.059 -0.003 0.000 1.118 249 L HN -0.193 nan 8.230 nan 0.000 0.471 250 V N 0.379 120.295 119.914 0.004 0.000 2.868 250 V HA 0.337 4.457 4.120 0.000 0.000 0.227 250 V C 0.053 176.151 176.094 0.007 0.000 1.136 250 V CA 0.198 62.503 62.300 0.008 0.000 1.206 250 V CB 0.408 32.236 31.823 0.008 0.000 0.997 250 V HN 0.647 nan 8.190 nan 0.000 0.505 251 L N 0.000 121.226 121.223 0.005 0.000 2.949 251 L HA 0.000 4.340 4.340 0.000 0.000 0.249 251 L CA 0.000 54.842 54.840 0.003 0.000 0.813 251 L CB 0.000 42.061 42.059 0.003 0.000 0.961 251 L HN 0.000 nan 8.230 nan 0.000 0.502