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 1r5n_1_A DATA FIRST_RESID 215 DATA SEQUENCE TEDATDLQNE VDQELLKDMY GKEHVNIVFI GHVDAGKSTL GGNILFLTGM DATA SEQUENCE VDKRTMEKIE REAKXXXXXX XXXXXXXXXX XXXXXXXXXX XXXRAYFETE DATA SEQUENCE HRRFSLLDAP XXXXXXXXXX XGASQADIGV LVISARRGEF EAGFERGGQT DATA SEQUENCE REHAVLARTQ GINHLVVVIN KMDEPSVQWS EERYKECVDK LSMFLRRVAG DATA SEQUENCE YNSKTDVKYM PVSAYTGQNV KDRVDSSVCP WYQGPSLLEY LDSMTHLERK DATA SEQUENCE VNAPFIMPIA SKYKDLGTIL EGKIEAGSIK KNSNVLVMPI NQTLEVTAIY DATA SEQUENCE DEADEEISSS ICGDQVRLRV RGDDSDVQTG YVLTSTKNPV HATTRFIAQI DATA SEQUENCE AILELPSILT TGYSCVMHIH TAVEEVSFAK LLHKLDKTNR KSKKPPMFAT DATA SEQUENCE KGMKIIAELE TQTPVCMERF EDYQYMGRFT LRDQGTTVAV GKVVKILD 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 215 T HA 0.000 nan 4.350 nan 0.000 0.228 215 T C 0.000 174.752 174.700 0.086 0.000 1.109 215 T CA 0.000 62.142 62.100 0.069 0.000 1.349 215 T CB 0.000 68.937 68.868 0.115 0.000 0.612 216 E N 0.604 120.852 120.200 0.081 0.000 2.393 216 E HA 0.627 4.977 4.350 0.000 0.000 0.265 216 E C -1.709 174.925 176.600 0.056 0.000 0.941 216 E CA -0.923 55.532 56.400 0.091 0.000 0.801 216 E CB 1.581 31.355 29.700 0.123 0.000 1.313 216 E HN 0.163 nan 8.360 nan 0.000 0.435 217 D N -0.029 120.407 120.400 0.058 0.000 2.492 217 D HA 0.340 4.980 4.640 0.000 0.000 0.248 217 D C -0.055 176.273 176.300 0.047 0.000 1.101 217 D CA -0.284 53.745 54.000 0.049 0.000 0.840 217 D CB 1.867 42.700 40.800 0.054 0.000 1.209 217 D HN 0.502 nan 8.370 nan 0.000 0.524 218 A N 3.217 126.057 122.820 0.034 0.000 1.841 218 A HA 0.009 4.329 4.320 0.000 0.000 0.214 218 A C 1.170 178.769 177.584 0.025 0.000 1.195 218 A CA 1.567 53.620 52.037 0.027 0.000 0.611 218 A CB -0.279 18.730 19.000 0.015 0.000 0.835 218 A HN 0.572 nan 8.150 nan 0.000 0.443 219 T N -0.523 114.040 114.554 0.014 0.000 2.879 219 T HA 0.447 4.798 4.350 0.000 0.000 0.290 219 T C -1.098 173.612 174.700 0.017 0.000 0.993 219 T CA -0.052 62.055 62.100 0.011 0.000 0.975 219 T CB 1.358 70.216 68.868 -0.016 0.000 0.981 219 T HN 0.328 nan 8.240 nan 0.000 0.439 220 D N 4.724 125.162 120.400 0.062 0.000 2.767 220 D HA 0.252 4.892 4.640 0.000 0.000 0.231 220 D C 1.435 177.766 176.300 0.051 0.000 1.105 220 D CA -0.403 53.658 54.000 0.100 0.000 1.024 220 D CB -0.886 40.050 40.800 0.226 0.000 1.123 220 D HN 1.036 nan 8.370 nan 0.000 0.470 221 L N -2.023 119.187 121.223 -0.021 0.000 3.829 221 L HA -0.346 3.995 4.340 0.000 0.000 0.440 221 L C 0.042 176.909 176.870 -0.005 0.000 1.192 221 L CA 1.154 55.962 54.840 -0.053 0.000 0.848 221 L CB -2.432 39.626 42.059 -0.001 0.000 1.744 221 L HN 0.317 nan 8.230 nan 0.000 0.920 222 Q N -0.204 119.602 119.800 0.009 0.000 2.482 222 Q HA 0.086 4.426 4.340 0.000 0.000 0.209 222 Q C 1.090 177.095 176.000 0.009 0.000 0.961 222 Q CA 0.720 56.540 55.803 0.027 0.000 0.945 222 Q CB -0.090 28.669 28.738 0.036 0.000 1.012 222 Q HN 0.793 nan 8.270 nan 0.000 0.515 223 N N 1.002 119.689 118.700 -0.021 0.000 2.626 223 N HA -0.107 4.633 4.740 0.000 0.000 0.193 223 N C 0.789 176.307 175.510 0.013 0.000 1.213 223 N CA 0.547 53.586 53.050 -0.020 0.000 0.914 223 N CB 0.171 38.616 38.487 -0.069 0.000 0.994 223 N HN 0.304 nan 8.380 nan 0.000 0.447 224 E N 0.807 121.025 120.200 0.030 0.000 2.478 224 E HA -0.032 4.318 4.350 0.000 0.000 0.198 224 E C 0.973 177.610 176.600 0.062 0.000 1.046 224 E CA -0.056 56.380 56.400 0.061 0.000 0.870 224 E CB 0.102 29.844 29.700 0.070 0.000 0.818 224 E HN 0.301 nan 8.360 nan 0.000 0.527 225 V N -0.286 119.655 119.914 0.045 0.000 3.681 225 V HA 0.026 4.146 4.120 0.000 0.000 0.298 225 V C 0.004 176.122 176.094 0.039 0.000 1.097 225 V CA -0.747 61.579 62.300 0.043 0.000 1.125 225 V CB 0.285 32.129 31.823 0.034 0.000 1.140 225 V HN 0.220 nan 8.190 nan 0.000 0.476 226 D N -0.387 120.034 120.400 0.035 0.000 8.877 226 D HA -0.081 4.559 4.640 0.000 0.000 0.270 226 D C -0.263 176.054 176.300 0.029 0.000 2.474 226 D CA 1.072 55.089 54.000 0.029 0.000 2.317 226 D CB -0.583 40.232 40.800 0.025 0.000 0.943 226 D HN 1.605 nan 8.370 nan 0.000 0.652 227 Q N 0.881 120.696 119.800 0.025 0.000 3.072 227 Q HA -0.213 4.127 4.340 0.000 0.000 0.063 227 Q C -0.877 175.138 176.000 0.026 0.000 1.624 227 Q CA 1.179 56.994 55.803 0.020 0.000 0.332 227 Q CB -0.030 28.715 28.738 0.011 0.000 0.594 227 Q HN 0.434 nan 8.270 nan 0.000 0.321 228 E N 5.186 125.403 120.200 0.027 0.000 2.346 228 E HA 0.067 4.417 4.350 0.000 0.000 0.317 228 E C 0.896 177.508 176.600 0.020 0.000 1.404 228 E CA 0.480 56.901 56.400 0.035 0.000 1.534 228 E CB -0.603 29.119 29.700 0.037 0.000 1.309 228 E HN 0.597 nan 8.360 nan 0.000 0.499 229 L N -1.962 119.264 121.223 0.006 0.000 2.611 229 L HA 0.261 4.601 4.340 0.000 0.000 0.229 229 L C 0.476 177.319 176.870 -0.045 0.000 1.137 229 L CA -0.118 54.707 54.840 -0.024 0.000 0.901 229 L CB -0.073 41.961 42.059 -0.042 0.000 1.098 229 L HN 0.083 nan 8.230 nan 0.000 0.456 230 L N 3.796 125.026 121.223 0.012 0.000 2.400 230 L HA 0.217 4.557 4.340 0.000 0.000 0.262 230 L C -0.079 176.828 176.870 0.061 0.000 1.309 230 L CA 0.417 55.298 54.840 0.069 0.000 1.186 230 L CB -0.951 41.245 42.059 0.228 0.000 1.375 230 L HN 0.458 nan 8.230 nan 0.000 0.433 231 K N -0.371 120.006 120.400 -0.038 0.000 2.578 231 K HA 0.355 4.675 4.320 0.000 0.000 0.269 231 K C -0.639 175.920 176.600 -0.068 0.000 0.941 231 K CA -0.813 55.465 56.287 -0.014 0.000 0.847 231 K CB 1.856 34.353 32.500 -0.005 0.000 1.397 231 K HN -0.018 nan 8.250 nan 0.000 0.422 232 D N -0.054 120.326 120.400 -0.033 0.000 2.719 232 D HA -0.261 4.379 4.640 0.000 0.000 0.170 232 D C 0.691 176.934 176.300 -0.094 0.000 1.631 232 D CA 2.632 56.603 54.000 -0.050 0.000 1.883 232 D CB -0.548 40.216 40.800 -0.060 0.000 1.378 232 D HN 0.749 nan 8.370 nan 0.000 0.448 233 M N -1.255 118.231 119.600 -0.190 0.000 2.545 233 M HA 0.040 4.520 4.480 0.000 0.000 0.264 233 M C 0.007 176.087 176.300 -0.366 0.000 1.155 233 M CA 0.728 55.835 55.300 -0.322 0.000 1.162 233 M CB 0.586 32.894 32.600 -0.486 0.000 1.330 233 M HN 0.069 nan 8.290 nan 0.000 0.479 234 Y N 1.315 121.460 120.300 -0.259 0.000 2.960 234 Y HA 0.392 4.942 4.550 0.000 0.000 0.343 234 Y C 0.863 176.795 175.900 0.053 0.000 1.106 234 Y CA -1.335 56.617 58.100 -0.248 0.000 1.221 234 Y CB 0.197 38.566 38.460 -0.151 0.000 1.232 234 Y HN 0.187 nan 8.280 nan 0.000 0.577 235 G N 1.996 110.959 108.800 0.272 0.000 2.716 235 G HA2 0.114 4.074 3.960 0.000 0.000 0.251 235 G HA3 0.114 4.074 3.960 0.000 0.000 0.251 235 G C -0.305 174.749 174.900 0.256 0.000 1.224 235 G CA -0.601 44.636 45.100 0.228 0.000 0.891 235 G HN 0.429 nan 8.290 nan 0.000 0.561 236 K N -0.275 120.223 120.400 0.163 0.000 2.168 236 K HA 0.136 4.456 4.320 0.000 0.000 0.258 236 K C 0.400 177.055 176.600 0.090 0.000 1.010 236 K CA -0.165 56.184 56.287 0.103 0.000 0.929 236 K CB 0.924 33.439 32.500 0.026 0.000 0.998 236 K HN 0.565 nan 8.250 nan 0.000 0.479 237 E N 1.837 122.034 120.200 -0.005 0.000 2.299 237 E HA -0.038 4.312 4.350 0.000 0.000 0.272 237 E C -0.950 175.570 176.600 -0.134 0.000 1.043 237 E CA -0.278 56.080 56.400 -0.070 0.000 0.895 237 E CB 0.317 29.932 29.700 -0.143 0.000 1.011 237 E HN 0.329 nan 8.360 nan 0.000 0.432 238 H N 2.239 121.163 119.070 -0.244 0.000 2.878 238 H HA 0.211 4.767 4.556 0.000 0.000 0.290 238 H C -0.467 174.692 175.328 -0.283 0.000 1.065 238 H CA -0.155 55.736 56.048 -0.261 0.000 1.477 238 H CB 0.584 30.224 29.762 -0.203 0.000 1.484 238 H HN 0.118 nan 8.280 nan 0.000 0.504 239 V N 3.828 123.555 119.914 -0.310 0.000 2.914 239 V HA 0.319 4.440 4.120 0.000 0.000 0.314 239 V C -0.042 175.958 176.094 -0.158 0.000 1.084 239 V CA -1.124 61.007 62.300 -0.282 0.000 0.963 239 V CB 2.270 33.780 31.823 -0.523 0.000 1.025 239 V HN 0.818 nan 8.190 nan 0.000 0.432 240 N N 2.449 121.116 118.700 -0.055 0.000 2.479 240 N HA 0.654 5.394 4.740 0.000 0.000 0.261 240 N C -1.049 174.502 175.510 0.069 0.000 0.979 240 N CA -0.366 52.693 53.050 0.016 0.000 0.930 240 N CB 2.112 40.610 38.487 0.017 0.000 1.172 240 N HN 0.664 nan 8.380 nan 0.000 0.499 241 I N 2.420 123.070 120.570 0.132 0.000 2.603 241 I HA 0.576 4.746 4.170 0.000 0.000 0.300 241 I C -1.114 175.083 176.117 0.133 0.000 1.017 241 I CA -0.883 60.498 61.300 0.136 0.000 1.098 241 I CB 1.587 39.733 38.000 0.243 0.000 1.279 241 I HN 0.175 nan 8.210 nan 0.000 0.437 242 V N 6.762 126.692 119.914 0.026 0.000 2.962 242 V HA 0.565 4.685 4.120 0.000 0.000 0.313 242 V C -1.636 174.418 176.094 -0.066 0.000 1.099 242 V CA -0.437 61.913 62.300 0.083 0.000 0.971 242 V CB 2.137 33.998 31.823 0.065 0.000 1.028 242 V HN 0.589 nan 8.190 nan 0.000 0.430 243 F N 5.724 125.704 119.950 0.049 0.000 2.449 243 F HA 0.656 5.183 4.527 0.000 0.000 0.342 243 F C 0.190 175.969 175.800 -0.034 0.000 1.127 243 F CA -0.398 57.610 58.000 0.014 0.000 0.975 243 F CB 1.665 40.676 39.000 0.017 0.000 1.146 243 F HN 0.263 nan 8.300 nan 0.000 0.444 244 I N 2.283 122.876 120.570 0.038 0.000 2.562 244 I HA 0.879 5.049 4.170 0.000 0.000 0.301 244 I C 0.190 176.188 176.117 -0.197 0.000 1.003 244 I CA -0.555 60.679 61.300 -0.110 0.000 1.127 244 I CB 2.057 39.970 38.000 -0.145 0.000 1.304 244 I HN 0.699 nan 8.210 nan 0.000 0.446 245 G N 2.751 111.289 108.800 -0.437 0.000 2.340 245 G HA2 0.125 4.085 3.960 0.000 0.000 0.298 245 G HA3 0.125 4.085 3.960 0.000 0.000 0.298 245 G C -1.372 173.373 174.900 -0.258 0.000 1.498 245 G CA -0.739 44.134 45.100 -0.378 0.000 0.847 245 G HN 0.529 nan 8.290 nan 0.000 0.594 246 H N -0.644 118.424 119.070 -0.002 0.000 2.711 246 H HA 0.182 4.738 4.556 0.000 0.000 0.381 246 H C 2.245 177.609 175.328 0.060 0.000 1.535 246 H CA 0.808 56.959 56.048 0.171 0.000 1.470 246 H CB 1.042 30.860 29.762 0.093 0.000 1.551 246 H HN 0.246 nan 8.280 nan 0.000 0.613 247 V N 0.653 120.818 119.914 0.420 0.000 2.225 247 V HA -0.297 3.823 4.120 0.000 0.000 0.252 247 V C 1.027 177.184 176.094 0.105 0.000 1.055 247 V CA 2.496 64.923 62.300 0.213 0.000 1.032 247 V CB -0.301 31.641 31.823 0.198 0.000 0.655 247 V HN 0.729 nan 8.190 nan 0.000 0.458 248 D N -0.695 119.748 120.400 0.072 0.000 2.892 248 D HA 0.500 5.140 4.640 0.000 0.000 0.291 248 D C 1.325 177.636 176.300 0.019 0.000 1.341 248 D CA 0.668 54.683 54.000 0.025 0.000 0.844 248 D CB 0.977 41.776 40.800 -0.002 0.000 1.093 248 D HN 0.405 nan 8.370 nan 0.000 0.480 249 A N 0.169 123.017 122.820 0.046 0.000 1.969 249 A HA 0.212 4.532 4.320 0.000 0.000 0.218 249 A C 1.833 179.432 177.584 0.025 0.000 1.169 249 A CA 1.567 53.630 52.037 0.043 0.000 0.635 249 A CB 0.023 19.064 19.000 0.069 0.000 0.810 249 A HN 0.429 nan 8.150 nan 0.000 0.445 250 G N -1.624 107.184 108.800 0.014 0.000 2.227 250 G HA2 -0.168 3.792 3.960 0.000 0.000 0.168 250 G HA3 -0.168 3.792 3.960 0.000 0.000 0.168 250 G C 0.884 175.772 174.900 -0.021 0.000 1.006 250 G CA 0.486 45.586 45.100 -0.000 0.000 0.684 250 G HN 0.385 nan 8.290 nan 0.000 0.489 251 K N 0.856 121.247 120.400 -0.016 0.000 2.034 251 K HA -0.189 4.131 4.320 0.000 0.000 0.214 251 K C 2.687 179.209 176.600 -0.130 0.000 1.051 251 K CA 2.017 58.272 56.287 -0.054 0.000 0.931 251 K CB -0.356 32.137 32.500 -0.013 0.000 0.715 251 K HN 0.412 nan 8.250 nan 0.000 0.446 252 S N 0.281 115.932 115.700 -0.082 0.000 2.355 252 S HA -0.132 4.338 4.470 0.000 0.000 0.222 252 S C 2.026 176.566 174.600 -0.101 0.000 1.031 252 S CA 1.913 60.059 58.200 -0.089 0.000 0.993 252 S CB -0.393 62.779 63.200 -0.048 0.000 0.859 252 S HN 0.297 nan 8.310 nan 0.000 0.453 253 T N 2.943 117.457 114.554 -0.067 0.000 2.708 253 T HA -0.060 4.290 4.350 0.000 0.000 0.266 253 T C 1.721 176.363 174.700 -0.097 0.000 1.037 253 T CA 1.453 63.523 62.100 -0.051 0.000 1.146 253 T CB -0.670 68.204 68.868 0.010 0.000 0.865 253 T HN 0.319 nan 8.240 nan 0.000 0.435 254 L N 1.529 122.678 121.223 -0.123 0.000 2.013 254 L HA -0.011 4.329 4.340 0.000 0.000 0.212 254 L C 2.561 179.244 176.870 -0.312 0.000 1.073 254 L CA 2.236 56.968 54.840 -0.179 0.000 0.753 254 L CB -1.284 40.676 42.059 -0.166 0.000 0.890 254 L HN 0.305 nan 8.230 nan 0.000 0.432 255 G N -1.274 107.281 108.800 -0.407 0.000 2.480 255 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 255 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 255 G C 1.531 176.264 174.900 -0.278 0.000 1.200 255 G CA 0.701 45.527 45.100 -0.456 0.000 0.782 255 G HN 0.621 nan 8.290 nan 0.000 0.554 256 G N 0.855 109.548 108.800 -0.178 0.000 2.476 256 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 256 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 256 G C 1.786 176.639 174.900 -0.077 0.000 1.164 256 G CA 1.344 46.380 45.100 -0.107 0.000 0.768 256 G HN 0.468 nan 8.290 nan 0.000 0.560 257 N N 0.411 119.056 118.700 -0.092 0.000 2.166 257 N HA -0.009 4.732 4.740 0.000 0.000 0.186 257 N C 2.219 177.702 175.510 -0.045 0.000 1.019 257 N CA 0.719 53.748 53.050 -0.034 0.000 0.856 257 N CB -0.214 38.241 38.487 -0.053 0.000 0.993 257 N HN 0.421 nan 8.380 nan 0.000 0.426 258 I N 0.014 120.474 120.570 -0.183 0.000 2.202 258 I HA -0.246 3.924 4.170 0.000 0.000 0.242 258 I C 1.909 177.894 176.117 -0.220 0.000 1.091 258 I CA 0.743 61.863 61.300 -0.300 0.000 1.368 258 I CB -0.200 37.414 38.000 -0.644 0.000 1.058 258 I HN 0.146 nan 8.210 nan 0.000 0.410 259 L N -0.424 120.704 121.223 -0.159 0.000 2.079 259 L HA -0.246 4.095 4.340 0.000 0.000 0.210 259 L C 2.500 179.372 176.870 0.003 0.000 1.081 259 L CA 1.420 56.229 54.840 -0.052 0.000 0.752 259 L CB -0.527 41.513 42.059 -0.031 0.000 0.896 259 L HN 0.236 nan 8.230 nan 0.000 0.433 260 F N 0.445 120.334 119.950 -0.101 0.000 2.094 260 F HA -0.098 4.429 4.527 0.000 0.000 0.291 260 F C 2.166 177.925 175.800 -0.068 0.000 1.109 260 F CA 1.198 59.151 58.000 -0.078 0.000 1.221 260 F CB -0.286 38.665 39.000 -0.082 0.000 1.014 260 F HN -0.197 nan 8.300 nan 0.000 0.473 261 L N -0.421 120.734 121.223 -0.114 0.000 2.351 261 L HA -0.215 4.125 4.340 0.000 0.000 0.220 261 L C 1.886 178.636 176.870 -0.201 0.000 1.127 261 L CA 1.712 56.437 54.840 -0.192 0.000 0.786 261 L CB -0.733 41.298 42.059 -0.047 0.000 0.914 261 L HN 0.264 nan 8.230 nan 0.000 0.443 262 T N -1.511 112.948 114.554 -0.157 0.000 3.129 262 T HA 0.266 4.616 4.350 0.000 0.000 0.267 262 T C 1.212 175.862 174.700 -0.084 0.000 1.018 262 T CA 0.605 62.660 62.100 -0.075 0.000 0.903 262 T CB 0.151 69.026 68.868 0.012 0.000 1.067 262 T HN 0.560 nan 8.240 nan 0.000 0.549 263 G N 1.731 110.419 108.800 -0.185 0.000 2.184 263 G HA2 -0.310 3.650 3.960 0.000 0.000 0.264 263 G HA3 -0.310 3.650 3.960 0.000 0.000 0.264 263 G C 1.111 175.955 174.900 -0.094 0.000 0.975 263 G CA 0.757 45.758 45.100 -0.165 0.000 0.642 263 G HN 0.433 nan 8.290 nan 0.000 0.536 264 M N -0.202 119.358 119.600 -0.067 0.000 2.117 264 M HA 0.149 4.629 4.480 0.000 0.000 0.262 264 M C 1.631 177.900 176.300 -0.051 0.000 1.065 264 M CA 2.089 57.346 55.300 -0.071 0.000 1.114 264 M CB -1.385 31.160 32.600 -0.092 0.000 1.361 264 M HN 0.935 nan 8.290 nan 0.000 0.408 265 V N -1.664 118.246 119.914 -0.008 0.000 3.102 265 V HA 0.614 4.735 4.120 0.000 0.000 0.312 265 V C -0.874 175.319 176.094 0.164 0.000 1.135 265 V CA -1.557 60.773 62.300 0.050 0.000 1.022 265 V CB 1.868 33.719 31.823 0.048 0.000 1.056 265 V HN 0.317 nan 8.190 nan 0.000 0.436 266 D N 1.023 121.516 120.400 0.155 0.000 2.433 266 D HA 0.288 4.928 4.640 0.000 0.000 0.255 266 D C 0.756 177.175 176.300 0.200 0.000 1.226 266 D CA -0.414 53.721 54.000 0.225 0.000 1.015 266 D CB 1.029 41.891 40.800 0.103 0.000 1.091 266 D HN 0.550 nan 8.370 nan 0.000 0.527 267 K N -0.419 120.020 120.400 0.064 0.000 2.026 267 K HA -0.066 4.254 4.320 0.000 0.000 0.208 267 K C 2.186 178.696 176.600 -0.150 0.000 1.048 267 K CA 1.381 57.515 56.287 -0.256 0.000 0.929 267 K CB -0.055 32.289 32.500 -0.259 0.000 0.713 267 K HN 0.365 nan 8.250 nan 0.000 0.439 268 R N -0.692 119.769 120.500 -0.066 0.000 2.080 268 R HA -0.103 4.237 4.340 0.000 0.000 0.236 268 R C 2.296 178.571 176.300 -0.040 0.000 1.137 268 R CA 2.063 58.133 56.100 -0.050 0.000 0.943 268 R CB -0.761 29.523 30.300 -0.025 0.000 0.846 268 R HN 0.233 nan 8.270 nan 0.000 0.431 269 T N 1.561 116.105 114.554 -0.017 0.000 2.653 269 T HA -0.275 4.076 4.350 0.000 0.000 0.268 269 T C 1.733 176.420 174.700 -0.023 0.000 1.035 269 T CA 1.659 63.753 62.100 -0.009 0.000 1.154 269 T CB -0.215 68.659 68.868 0.011 0.000 0.862 269 T HN 0.232 nan 8.240 nan 0.000 0.441 270 M N 0.971 120.553 119.600 -0.030 0.000 2.110 270 M HA -0.219 4.261 4.480 0.000 0.000 0.257 270 M C 2.251 178.504 176.300 -0.078 0.000 1.071 270 M CA 2.007 57.270 55.300 -0.061 0.000 1.096 270 M CB -0.398 32.115 32.600 -0.146 0.000 1.300 270 M HN 0.343 nan 8.290 nan 0.000 0.411 271 E N -0.369 119.773 120.200 -0.096 0.000 2.153 271 E HA -0.233 4.117 4.350 0.000 0.000 0.194 271 E C 1.998 178.569 176.600 -0.049 0.000 0.988 271 E CA 1.250 57.602 56.400 -0.079 0.000 0.811 271 E CB -0.192 29.457 29.700 -0.085 0.000 0.746 271 E HN 0.513 nan 8.360 nan 0.000 0.466 272 K N 1.348 121.724 120.400 -0.041 0.000 1.985 272 K HA -0.164 4.156 4.320 0.000 0.000 0.210 272 K C 2.150 178.735 176.600 -0.024 0.000 1.047 272 K CA 1.228 57.499 56.287 -0.027 0.000 0.932 272 K CB -0.152 32.336 32.500 -0.020 0.000 0.716 272 K HN 0.021 nan 8.250 nan 0.000 0.439 273 I N 1.436 121.990 120.570 -0.026 0.000 2.145 273 I HA -0.331 3.839 4.170 0.000 0.000 0.244 273 I C 2.255 178.355 176.117 -0.029 0.000 1.075 273 I CA 1.775 63.060 61.300 -0.025 0.000 1.332 273 I CB -0.295 37.688 38.000 -0.029 0.000 1.033 273 I HN 0.359 nan 8.210 nan 0.000 0.410 274 E N 0.375 120.553 120.200 -0.037 0.000 2.110 274 E HA -0.243 4.107 4.350 0.000 0.000 0.193 274 E C 2.171 178.756 176.600 -0.024 0.000 0.988 274 E CA 1.229 57.607 56.400 -0.036 0.000 0.804 274 E CB -0.110 29.565 29.700 -0.041 0.000 0.745 274 E HN 0.577 nan 8.360 nan 0.000 0.458 275 R N 0.639 121.126 120.500 -0.022 0.000 2.240 275 R HA 0.033 4.373 4.340 0.000 0.000 0.203 275 R C 1.570 177.863 176.300 -0.012 0.000 1.011 275 R CA 0.949 57.039 56.100 -0.015 0.000 1.007 275 R CB 0.031 30.322 30.300 -0.016 0.000 0.911 275 R HN 0.092 nan 8.270 nan 0.000 0.468 276 E N 0.715 120.908 120.200 -0.012 0.000 2.276 276 E HA 0.107 4.457 4.350 0.000 0.000 0.193 276 E C 1.844 178.441 176.600 -0.005 0.000 0.983 276 E CA 0.498 56.893 56.400 -0.007 0.000 0.861 276 E CB 0.290 29.986 29.700 -0.006 0.000 0.817 276 E HN 0.473 nan 8.360 nan 0.000 0.485 277 A N 1.507 124.321 122.820 -0.009 0.000 2.015 277 A HA -0.097 4.223 4.320 0.000 0.000 0.219 277 A C 1.194 178.776 177.584 -0.003 0.000 1.163 277 A CA 0.937 52.970 52.037 -0.007 0.000 0.646 277 A CB 0.008 18.998 19.000 -0.016 0.000 0.806 277 A HN -0.064 nan 8.150 nan 0.000 0.448 309 A N 3.116 126.018 122.820 0.137 0.000 2.466 309 A HA 0.490 4.810 4.320 0.000 0.000 0.238 309 A C -0.897 176.832 177.584 0.242 0.000 1.074 309 A CA 0.560 52.671 52.037 0.123 0.000 0.774 309 A CB 0.060 19.117 19.000 0.096 0.000 1.015 309 A HN 0.875 nan 8.150 nan 0.000 0.498 310 Y N -1.140 119.237 120.300 0.128 0.000 2.565 310 Y HA 0.621 5.171 4.550 0.000 0.000 0.330 310 Y C -1.112 174.912 175.900 0.206 0.000 1.150 310 Y CA -2.222 55.945 58.100 0.112 0.000 1.055 310 Y CB 0.381 38.840 38.460 -0.002 0.000 1.337 310 Y HN 0.892 nan 8.280 nan 0.000 0.457 311 F N -0.170 119.963 119.950 0.306 0.000 2.618 311 F HA 0.931 5.458 4.527 0.000 0.000 0.332 311 F C -0.998 175.021 175.800 0.366 0.000 1.061 311 F CA -1.211 56.912 58.000 0.205 0.000 0.974 311 F CB 2.081 41.129 39.000 0.080 0.000 1.310 311 F HN 0.563 nan 8.300 nan 0.000 0.491 312 E N 0.334 120.781 120.200 0.412 0.000 2.317 312 E HA 0.480 4.830 4.350 0.000 0.000 0.270 312 E C -1.034 175.754 176.600 0.312 0.000 0.885 312 E CA -0.972 55.614 56.400 0.310 0.000 0.760 312 E CB 2.690 32.520 29.700 0.217 0.000 1.227 312 E HN 0.844 nan 8.360 nan 0.000 0.434 313 T N -2.238 112.501 114.554 0.308 0.000 2.804 313 T HA 0.247 4.597 4.350 0.000 0.000 0.272 313 T C 1.095 175.843 174.700 0.080 0.000 0.986 313 T CA -0.718 61.511 62.100 0.216 0.000 0.999 313 T CB 1.454 70.508 68.868 0.310 0.000 1.307 313 T HN 0.560 nan 8.240 nan 0.000 0.586 314 E N -0.037 120.138 120.200 -0.043 0.000 2.033 314 E HA -0.266 4.084 4.350 0.000 0.000 0.199 314 E C 1.382 177.793 176.600 -0.314 0.000 1.011 314 E CA 1.798 58.035 56.400 -0.272 0.000 0.815 314 E CB -0.145 29.226 29.700 -0.548 0.000 0.755 314 E HN 0.685 nan 8.360 nan 0.000 0.451 315 H N -1.053 118.062 119.070 0.075 0.000 2.652 315 H HA 0.345 4.901 4.556 0.000 0.000 0.274 315 H C 0.162 175.483 175.328 -0.012 0.000 1.021 315 H CA 0.104 56.174 56.048 0.036 0.000 1.187 315 H CB 0.672 30.447 29.762 0.021 0.000 1.505 315 H HN 0.014 nan 8.280 nan 0.000 0.530 316 R N 0.479 121.013 120.500 0.056 0.000 2.774 316 R HA 0.479 4.819 4.340 0.000 0.000 0.272 316 R C -0.574 175.620 176.300 -0.177 0.000 1.000 316 R CA -0.865 55.140 56.100 -0.159 0.000 0.906 316 R CB 2.669 32.682 30.300 -0.478 0.000 1.227 316 R HN -0.036 nan 8.270 nan 0.000 0.468 317 R N 1.959 122.225 120.500 -0.390 0.000 2.393 317 R HA 0.376 4.716 4.340 0.000 0.000 0.315 317 R C -1.423 174.535 176.300 -0.570 0.000 0.952 317 R CA -0.405 55.475 56.100 -0.366 0.000 0.842 317 R CB 0.726 30.706 30.300 -0.533 0.000 1.163 317 R HN 0.375 nan 8.270 nan 0.000 0.450 318 F N 1.849 121.507 119.950 -0.486 0.000 2.415 318 F HA 0.318 4.845 4.527 0.000 0.000 0.348 318 F C 0.613 176.193 175.800 -0.366 0.000 1.119 318 F CA -0.563 57.112 58.000 -0.542 0.000 1.069 318 F CB 2.194 40.569 39.000 -1.041 0.000 1.124 318 F HN 0.326 nan 8.300 nan 0.000 0.472 319 S N 4.791 120.476 115.700 -0.025 0.000 2.448 319 S HA 0.608 5.079 4.470 0.000 0.000 0.320 319 S C -0.629 174.068 174.600 0.161 0.000 1.071 319 S CA -0.701 57.548 58.200 0.080 0.000 1.113 319 S CB -0.074 63.139 63.200 0.022 0.000 0.972 319 S HN 0.490 nan 8.310 nan 0.000 0.465 320 L N 5.599 126.969 121.223 0.245 0.000 2.455 320 L HA 0.343 4.683 4.340 0.000 0.000 0.272 320 L C 0.118 177.104 176.870 0.192 0.000 1.174 320 L CA 0.420 55.430 54.840 0.284 0.000 0.869 320 L CB 0.201 42.446 42.059 0.310 0.000 1.130 320 L HN 0.541 nan 8.230 nan 0.000 0.474 321 L N 1.732 123.063 121.223 0.179 0.000 2.313 321 L HA 0.513 4.854 4.340 0.000 0.000 0.268 321 L C -0.037 176.904 176.870 0.119 0.000 1.010 321 L CA -1.293 53.622 54.840 0.125 0.000 0.814 321 L CB 1.342 43.460 42.059 0.098 0.000 1.304 321 L HN 0.640 nan 8.230 nan 0.000 0.441 322 D N 0.575 121.028 120.400 0.088 0.000 2.354 322 D HA 0.057 4.697 4.640 0.000 0.000 0.238 322 D C 0.562 176.906 176.300 0.072 0.000 1.250 322 D CA -0.005 54.040 54.000 0.075 0.000 0.911 322 D CB 1.416 42.250 40.800 0.057 0.000 1.163 322 D HN 0.579 nan 8.370 nan 0.000 0.456 323 A N 0.846 123.704 122.820 0.062 0.000 1.861 323 A HA 0.147 4.467 4.320 0.000 0.000 0.212 323 A C -1.031 176.580 177.584 0.046 0.000 1.199 323 A CA 0.579 52.648 52.037 0.053 0.000 0.613 323 A CB -1.543 17.483 19.000 0.044 0.000 0.846 323 A HN 0.708 nan 8.150 nan 0.000 0.446 337 A N 0.188 122.998 122.820 -0.015 0.000 2.305 337 A HA 0.526 4.846 4.320 0.000 0.000 0.236 337 A C 1.562 179.151 177.584 0.008 0.000 1.392 337 A CA 1.727 53.760 52.037 -0.008 0.000 1.205 337 A CB -0.666 18.328 19.000 -0.010 0.000 0.881 337 A HN 1.186 nan 8.150 nan 0.000 0.558 338 S N -1.269 114.438 115.700 0.011 0.000 2.564 338 S HA 0.107 4.577 4.470 0.000 0.000 0.231 338 S C 0.980 175.595 174.600 0.025 0.000 1.067 338 S CA 0.043 58.255 58.200 0.020 0.000 0.908 338 S CB -0.129 63.082 63.200 0.018 0.000 0.809 338 S HN 0.653 nan 8.310 nan 0.000 0.491 339 Q N 1.924 121.736 119.800 0.021 0.000 2.327 339 Q HA 0.617 4.957 4.340 0.000 0.000 0.254 339 Q C -0.379 175.639 176.000 0.030 0.000 0.952 339 Q CA 0.120 55.940 55.803 0.027 0.000 0.884 339 Q CB 1.127 29.879 28.738 0.023 0.000 1.224 339 Q HN 0.418 nan 8.270 nan 0.000 0.422 340 A N 3.680 126.524 122.820 0.040 0.000 2.388 340 A HA 0.167 4.487 4.320 0.000 0.000 0.257 340 A C 0.056 177.667 177.584 0.046 0.000 1.095 340 A CA -0.187 51.877 52.037 0.044 0.000 0.791 340 A CB 0.299 19.327 19.000 0.047 0.000 1.029 340 A HN 0.980 nan 8.150 nan 0.000 0.489 341 D N 0.933 121.357 120.400 0.039 0.000 2.216 341 D HA 0.118 4.758 4.640 0.000 0.000 0.208 341 D C 0.158 176.504 176.300 0.077 0.000 0.960 341 D CA 1.347 55.373 54.000 0.043 0.000 0.861 341 D CB 0.237 41.039 40.800 0.003 0.000 0.985 341 D HN 0.556 nan 8.370 nan 0.000 0.493 342 I N 0.043 120.655 120.570 0.070 0.000 2.608 342 I HA 0.415 4.585 4.170 0.000 0.000 0.295 342 I C 0.008 176.129 176.117 0.007 0.000 1.049 342 I CA -0.866 60.473 61.300 0.066 0.000 1.063 342 I CB 2.622 40.676 38.000 0.090 0.000 1.248 342 I HN -0.232 nan 8.210 nan 0.000 0.424 343 G N 4.782 113.575 108.800 -0.012 0.000 2.574 343 G HA2 0.600 4.560 3.960 0.000 0.000 0.306 343 G HA3 0.600 4.560 3.960 0.000 0.000 0.306 343 G C -1.155 173.661 174.900 -0.140 0.000 1.334 343 G CA -0.361 44.696 45.100 -0.072 0.000 0.954 343 G HN 0.312 nan 8.290 nan 0.000 0.500 344 V N 3.869 123.619 119.914 -0.274 0.000 2.347 344 V HA 0.322 4.443 4.120 0.000 0.000 0.280 344 V C -0.151 175.840 176.094 -0.171 0.000 1.021 344 V CA -0.808 61.319 62.300 -0.288 0.000 0.847 344 V CB 1.280 32.738 31.823 -0.607 0.000 0.990 344 V HN 0.674 nan 8.190 nan 0.000 0.444 345 L N 7.396 128.548 121.223 -0.120 0.000 2.290 345 L HA 0.522 4.862 4.340 0.000 0.000 0.284 345 L C -0.206 176.655 176.870 -0.016 0.000 1.078 345 L CA 0.373 55.164 54.840 -0.082 0.000 0.815 345 L CB 1.404 43.404 42.059 -0.098 0.000 1.162 345 L HN 0.433 nan 8.230 nan 0.000 0.435 346 V N 6.995 126.918 119.914 0.015 0.000 2.350 346 V HA 0.435 4.555 4.120 0.000 0.000 0.276 346 V C 0.056 176.184 176.094 0.056 0.000 1.028 346 V CA -0.497 61.841 62.300 0.064 0.000 0.860 346 V CB 1.087 32.968 31.823 0.097 0.000 0.990 346 V HN 0.509 nan 8.190 nan 0.000 0.453 347 I N 3.691 124.315 120.570 0.090 0.000 2.406 347 I HA 0.339 4.509 4.170 0.000 0.000 0.290 347 I C 0.419 176.623 176.117 0.146 0.000 0.999 347 I CA -0.030 61.343 61.300 0.121 0.000 1.124 347 I CB 1.961 40.075 38.000 0.190 0.000 1.289 347 I HN 0.607 nan 8.210 nan 0.000 0.441 348 S N 4.260 120.039 115.700 0.131 0.000 2.528 348 S HA 0.429 4.899 4.470 0.000 0.000 0.277 348 S C 0.970 175.687 174.600 0.195 0.000 1.297 348 S CA -0.171 58.096 58.200 0.113 0.000 1.052 348 S CB 1.076 64.310 63.200 0.057 0.000 0.917 348 S HN 0.730 nan 8.310 nan 0.000 0.492 349 A N 5.009 127.880 122.820 0.085 0.000 2.251 349 A HA 0.223 4.543 4.320 0.000 0.000 0.209 349 A C 1.108 178.678 177.584 -0.024 0.000 1.187 349 A CA -0.126 51.913 52.037 0.004 0.000 0.823 349 A CB -0.174 18.793 19.000 -0.056 0.000 0.846 349 A HN 0.828 nan 8.150 nan 0.000 0.486 350 R N 1.127 121.636 120.500 0.016 0.000 2.590 350 R HA 0.158 4.498 4.340 0.000 0.000 0.274 350 R C -0.441 175.880 176.300 0.036 0.000 1.061 350 R CA -0.362 55.738 56.100 -0.001 0.000 1.081 350 R CB 0.319 30.612 30.300 -0.012 0.000 0.984 350 R HN 0.380 nan 8.270 nan 0.000 0.448 351 R N 2.020 122.523 120.500 0.005 0.000 2.489 351 R HA 0.077 4.417 4.340 0.000 0.000 0.287 351 R C 0.997 177.315 176.300 0.030 0.000 1.053 351 R CA 0.946 57.059 56.100 0.021 0.000 1.036 351 R CB 0.698 30.994 30.300 -0.007 0.000 0.966 351 R HN 1.042 nan 8.270 nan 0.000 0.432 352 G N 2.427 111.259 108.800 0.054 0.000 2.729 352 G HA2 -0.367 3.593 3.960 0.000 0.000 0.216 352 G HA3 -0.367 3.593 3.960 0.000 0.000 0.216 352 G C 0.998 175.910 174.900 0.020 0.000 1.252 352 G CA 0.337 45.455 45.100 0.029 0.000 0.751 352 G HN 0.627 nan 8.290 nan 0.000 0.527 353 E N -0.305 119.907 120.200 0.021 0.000 2.028 353 E HA 0.116 4.466 4.350 0.000 0.000 0.190 353 E C 2.098 178.695 176.600 -0.006 0.000 0.984 353 E CA 1.130 57.514 56.400 -0.026 0.000 0.800 353 E CB -0.159 29.528 29.700 -0.023 0.000 0.758 353 E HN 0.505 nan 8.360 nan 0.000 0.448 354 F N 2.243 122.173 119.950 -0.034 0.000 2.043 354 F HA -0.274 4.253 4.527 0.000 0.000 0.297 354 F C 1.954 177.826 175.800 0.120 0.000 1.121 354 F CA 2.011 60.033 58.000 0.037 0.000 1.199 354 F CB -0.062 38.975 39.000 0.062 0.000 0.968 354 F HN -0.057 nan 8.300 nan 0.000 0.478 355 E N 0.603 120.929 120.200 0.210 0.000 2.150 355 E HA -0.099 4.251 4.350 0.000 0.000 0.193 355 E C 2.305 178.926 176.600 0.036 0.000 0.985 355 E CA 1.142 57.640 56.400 0.163 0.000 0.814 355 E CB -0.782 29.018 29.700 0.166 0.000 0.752 355 E HN 0.498 nan 8.360 nan 0.000 0.466 356 A N 0.892 123.679 122.820 -0.054 0.000 1.917 356 A HA -0.180 4.140 4.320 0.000 0.000 0.219 356 A C 2.493 179.961 177.584 -0.193 0.000 1.182 356 A CA 1.976 53.942 52.037 -0.118 0.000 0.633 356 A CB -1.483 17.413 19.000 -0.173 0.000 0.819 356 A HN 0.372 nan 8.150 nan 0.000 0.448 357 G N -0.982 107.600 108.800 -0.364 0.000 2.503 357 G HA2 -0.202 3.758 3.960 0.000 0.000 0.221 357 G HA3 -0.202 3.758 3.960 0.000 0.000 0.221 357 G C 0.885 175.444 174.900 -0.568 0.000 1.131 357 G CA 1.059 45.853 45.100 -0.510 0.000 0.756 357 G HN 0.512 nan 8.290 nan 0.000 0.572 358 F N 1.459 121.200 119.950 -0.347 0.000 2.777 358 F HA 0.429 4.956 4.527 0.000 0.000 0.291 358 F C 0.762 176.479 175.800 -0.139 0.000 1.187 358 F CA -0.138 57.635 58.000 -0.378 0.000 1.406 358 F CB 0.104 38.741 39.000 -0.606 0.000 0.982 358 F HN 0.096 nan 8.300 nan 0.000 0.509 359 E N -0.792 119.425 120.200 0.027 0.000 2.416 359 E HA 0.325 4.675 4.350 0.000 0.000 0.273 359 E C 0.589 177.207 176.600 0.030 0.000 0.935 359 E CA -1.043 55.383 56.400 0.044 0.000 0.784 359 E CB 1.854 31.569 29.700 0.026 0.000 1.301 359 E HN -0.034 nan 8.360 nan 0.000 0.454 360 R N 0.992 121.512 120.500 0.032 0.000 2.224 360 R HA -0.300 4.040 4.340 0.000 0.000 0.255 360 R C 1.782 178.089 176.300 0.012 0.000 1.130 360 R CA 2.575 58.688 56.100 0.022 0.000 0.957 360 R CB -0.774 29.537 30.300 0.017 0.000 0.907 360 R HN 0.760 nan 8.270 nan 0.000 0.446 361 G N -0.498 108.308 108.800 0.010 0.000 2.414 361 G HA2 -0.086 3.874 3.960 0.000 0.000 0.215 361 G HA3 -0.086 3.874 3.960 0.000 0.000 0.215 361 G C 0.699 175.619 174.900 0.033 0.000 1.188 361 G CA 0.610 45.718 45.100 0.013 0.000 0.783 361 G HN 0.596 nan 8.290 nan 0.000 0.537 362 G N -0.428 108.392 108.800 0.033 0.000 2.630 362 G HA2 0.350 4.311 3.960 0.000 0.000 0.236 362 G HA3 0.350 4.311 3.960 0.000 0.000 0.236 362 G C 0.581 175.497 174.900 0.027 0.000 1.248 362 G CA 0.370 45.542 45.100 0.120 0.000 0.844 362 G HN 0.608 nan 8.290 nan 0.000 0.588 363 Q N -0.279 119.484 119.800 -0.062 0.000 2.135 363 Q HA 0.167 4.507 4.340 0.000 0.000 0.222 363 Q C 1.227 176.874 176.000 -0.589 0.000 0.808 363 Q CA 0.018 55.560 55.803 -0.435 0.000 1.049 363 Q CB 0.358 28.677 28.738 -0.699 0.000 1.168 363 Q HN 0.397 nan 8.270 nan 0.000 0.483 364 T N 2.036 116.410 114.554 -0.301 0.000 2.708 364 T HA -0.201 4.149 4.350 0.000 0.000 0.266 364 T C 1.705 176.441 174.700 0.060 0.000 1.037 364 T CA 1.891 63.889 62.100 -0.171 0.000 1.146 364 T CB -0.152 68.419 68.868 -0.494 0.000 0.865 364 T HN 0.608 nan 8.240 nan 0.000 0.435 365 R N 1.533 122.155 120.500 0.204 0.000 2.127 365 R HA -0.088 4.252 4.340 0.000 0.000 0.238 365 R C 2.232 178.552 176.300 0.032 0.000 1.134 365 R CA 1.856 58.067 56.100 0.185 0.000 0.975 365 R CB -0.419 29.971 30.300 0.151 0.000 0.865 365 R HN 0.482 nan 8.270 nan 0.000 0.447 366 E N 0.757 120.917 120.200 -0.065 0.000 2.051 366 E HA -0.242 4.108 4.350 0.000 0.000 0.192 366 E C 1.622 178.214 176.600 -0.014 0.000 0.991 366 E CA 1.547 57.893 56.400 -0.090 0.000 0.799 366 E CB -0.221 29.363 29.700 -0.193 0.000 0.748 366 E HN 0.697 nan 8.360 nan 0.000 0.449 367 H N -0.451 118.609 119.070 -0.017 0.000 2.387 367 H HA -0.085 4.471 4.556 0.000 0.000 0.299 367 H C 2.101 177.441 175.328 0.019 0.000 1.099 367 H CA 0.900 56.939 56.048 -0.015 0.000 1.315 367 H CB 0.041 29.778 29.762 -0.042 0.000 1.380 367 H HN 0.309 nan 8.280 nan 0.000 0.513 368 A N 0.502 123.428 122.820 0.177 0.000 1.930 368 A HA -0.105 4.215 4.320 0.000 0.000 0.217 368 A C 2.532 180.236 177.584 0.199 0.000 1.175 368 A CA 1.319 53.455 52.037 0.165 0.000 0.627 368 A CB -0.548 18.557 19.000 0.175 0.000 0.815 368 A HN 0.214 nan 8.150 nan 0.000 0.443 369 V N -0.182 119.805 119.914 0.123 0.000 2.453 369 V HA -0.165 3.955 4.120 0.000 0.000 0.247 369 V C 2.436 178.581 176.094 0.085 0.000 1.048 369 V CA 1.635 63.985 62.300 0.084 0.000 1.049 369 V CB -0.675 31.168 31.823 0.034 0.000 0.672 369 V HN 0.603 nan 8.190 nan 0.000 0.457 370 L N 1.412 122.689 121.223 0.091 0.000 1.989 370 L HA -0.096 4.245 4.340 0.000 0.000 0.211 370 L C 2.492 179.415 176.870 0.088 0.000 1.071 370 L CA 2.499 57.389 54.840 0.084 0.000 0.749 370 L CB -1.270 40.851 42.059 0.103 0.000 0.890 370 L HN 0.205 nan 8.230 nan 0.000 0.431 371 A N -0.219 122.663 122.820 0.105 0.000 1.859 371 A HA -0.343 3.977 4.320 0.000 0.000 0.218 371 A C 2.460 180.135 177.584 0.152 0.000 1.209 371 A CA 2.437 54.543 52.037 0.114 0.000 0.639 371 A CB -0.892 18.169 19.000 0.102 0.000 0.835 371 A HN 0.504 nan 8.150 nan 0.000 0.450 372 R N -0.325 120.295 120.500 0.200 0.000 2.113 372 R HA -0.135 4.205 4.340 0.000 0.000 0.244 372 R C 2.196 178.532 176.300 0.061 0.000 1.142 372 R CA 2.616 58.787 56.100 0.119 0.000 0.953 372 R CB -1.549 28.780 30.300 0.049 0.000 0.860 372 R HN 0.609 nan 8.270 nan 0.000 0.438 373 T N 0.739 115.327 114.554 0.057 0.000 2.788 373 T HA -0.102 4.248 4.350 0.000 0.000 0.268 373 T C 1.402 176.128 174.700 0.044 0.000 1.044 373 T CA 1.161 63.285 62.100 0.039 0.000 1.139 373 T CB -0.151 68.738 68.868 0.036 0.000 0.867 373 T HN 0.281 nan 8.240 nan 0.000 0.454 374 Q N 0.393 120.227 119.800 0.057 0.000 2.515 374 Q HA 0.149 4.489 4.340 0.000 0.000 0.212 374 Q C 1.664 177.701 176.000 0.061 0.000 0.970 374 Q CA 0.664 56.500 55.803 0.055 0.000 0.941 374 Q CB -0.078 28.694 28.738 0.057 0.000 0.998 374 Q HN 0.736 nan 8.270 nan 0.000 0.518 375 G N 1.308 110.148 108.800 0.067 0.000 2.132 375 G HA2 -0.197 3.763 3.960 0.000 0.000 0.228 375 G HA3 -0.197 3.763 3.960 0.000 0.000 0.228 375 G C 0.016 174.978 174.900 0.104 0.000 1.000 375 G CA -0.277 44.866 45.100 0.072 0.000 0.693 375 G HN 0.237 nan 8.290 nan 0.000 0.515 376 I N 1.184 121.830 120.570 0.127 0.000 2.347 376 I HA 0.211 4.381 4.170 0.000 0.000 0.294 376 I C 0.996 177.250 176.117 0.230 0.000 1.090 376 I CA -0.319 61.079 61.300 0.163 0.000 1.314 376 I CB -0.114 37.968 38.000 0.137 0.000 1.423 376 I HN 0.201 nan 8.210 nan 0.000 0.503 377 N N 3.666 122.476 118.700 0.183 0.000 2.282 377 N HA -0.007 4.734 4.740 0.000 0.000 0.185 377 N C 0.356 175.911 175.510 0.075 0.000 1.099 377 N CA 0.151 53.288 53.050 0.145 0.000 0.878 377 N CB 0.398 38.958 38.487 0.121 0.000 0.993 377 N HN 0.481 nan 8.380 nan 0.000 0.481 378 H N 1.285 120.256 119.070 -0.165 0.000 2.791 378 H HA 0.239 4.795 4.556 0.000 0.000 0.272 378 H C -1.337 173.922 175.328 -0.114 0.000 1.188 378 H CA -0.817 55.074 56.048 -0.262 0.000 1.436 378 H CB 0.299 29.629 29.762 -0.720 0.000 1.467 378 H HN 0.003 nan 8.280 nan 0.000 0.500 379 L N 6.122 127.249 121.223 -0.161 0.000 2.315 379 L HA 0.183 4.523 4.340 0.000 0.000 0.283 379 L C -0.653 176.088 176.870 -0.216 0.000 1.089 379 L CA -0.279 54.421 54.840 -0.233 0.000 0.833 379 L CB 0.719 42.421 42.059 -0.595 0.000 1.170 379 L HN 0.272 nan 8.230 nan 0.000 0.442 380 V N 6.533 126.402 119.914 -0.076 0.000 2.408 380 V HA 0.268 4.388 4.120 0.000 0.000 0.267 380 V C 0.047 176.048 176.094 -0.156 0.000 1.047 380 V CA -0.541 61.718 62.300 -0.068 0.000 0.937 380 V CB 1.100 32.965 31.823 0.070 0.000 0.999 380 V HN 0.480 nan 8.190 nan 0.000 0.472 381 V N 6.076 125.849 119.914 -0.235 0.000 2.347 381 V HA 0.353 4.473 4.120 0.000 0.000 0.280 381 V C -0.042 176.037 176.094 -0.025 0.000 1.021 381 V CA -0.531 61.663 62.300 -0.175 0.000 0.847 381 V CB 1.884 33.500 31.823 -0.345 0.000 0.990 381 V HN 0.609 nan 8.190 nan 0.000 0.444 382 V N 7.115 127.054 119.914 0.041 0.000 2.370 382 V HA 0.449 4.569 4.120 0.000 0.000 0.279 382 V C -0.044 176.128 176.094 0.129 0.000 1.029 382 V CA -0.497 61.859 62.300 0.094 0.000 0.870 382 V CB 1.333 33.212 31.823 0.093 0.000 0.984 382 V HN 0.668 nan 8.190 nan 0.000 0.451 383 I N 7.206 127.883 120.570 0.178 0.000 2.260 383 I HA 0.230 4.400 4.170 0.000 0.000 0.297 383 I C 0.727 176.894 176.117 0.084 0.000 1.143 383 I CA 0.465 61.870 61.300 0.175 0.000 1.271 383 I CB -0.427 37.727 38.000 0.257 0.000 1.461 383 I HN 0.685 nan 8.210 nan 0.000 0.530 384 N N 5.701 124.434 118.700 0.055 0.000 2.445 384 N HA 0.104 4.844 4.740 0.000 0.000 0.264 384 N C -0.038 175.437 175.510 -0.058 0.000 1.227 384 N CA -0.386 52.660 53.050 -0.006 0.000 0.963 384 N CB 0.651 39.150 38.487 0.020 0.000 1.188 384 N HN 0.387 nan 8.380 nan 0.000 0.491 385 K N 1.220 121.556 120.400 -0.107 0.000 3.218 385 K HA -0.116 4.205 4.320 0.000 0.000 0.276 385 K C 0.442 176.888 176.600 -0.255 0.000 1.173 385 K CA 0.162 56.367 56.287 -0.137 0.000 0.812 385 K CB -1.114 31.337 32.500 -0.082 0.000 1.275 385 K HN 0.648 nan 8.250 nan 0.000 0.504 386 M N 0.461 119.770 119.600 -0.484 0.000 2.632 386 M HA -0.101 4.379 4.480 0.000 0.000 0.256 386 M C 1.774 177.489 176.300 -0.975 0.000 1.080 386 M CA 1.632 56.424 55.300 -0.848 0.000 1.084 386 M CB -0.672 31.002 32.600 -1.543 0.000 1.439 386 M HN 0.387 nan 8.290 nan 0.000 0.509 387 D N -0.822 119.265 120.400 -0.522 0.000 2.277 387 D HA -0.065 4.575 4.640 0.000 0.000 0.209 387 D C 0.635 176.907 176.300 -0.046 0.000 0.970 387 D CA 0.040 53.972 54.000 -0.114 0.000 0.874 387 D CB -0.203 40.685 40.800 0.147 0.000 0.982 387 D HN 0.146 nan 8.370 nan 0.000 0.504 388 E N 2.223 122.365 120.200 -0.096 0.000 2.606 388 E HA -0.028 4.323 4.350 0.000 0.000 0.248 388 E C -1.514 175.057 176.600 -0.048 0.000 1.005 388 E CA -1.402 54.953 56.400 -0.076 0.000 0.946 388 E CB 1.377 31.021 29.700 -0.093 0.000 0.928 388 E HN -0.059 nan 8.360 nan 0.000 0.494 389 P HA -0.305 nan 4.420 nan 0.000 0.226 389 P C 1.257 178.551 177.300 -0.010 0.000 1.154 389 P CA 2.463 65.560 63.100 -0.006 0.000 0.901 389 P CB -0.059 31.635 31.700 -0.011 0.000 0.788 390 S N -2.075 113.611 115.700 -0.025 0.000 2.500 390 S HA -0.030 4.440 4.470 0.000 0.000 0.239 390 S C 0.759 175.341 174.600 -0.031 0.000 0.989 390 S CA 0.581 58.766 58.200 -0.025 0.000 0.951 390 S CB -0.803 62.379 63.200 -0.030 0.000 0.759 390 S HN 0.132 nan 8.310 nan 0.000 0.523 391 V N 0.750 120.641 119.914 -0.037 0.000 2.697 391 V HA 0.463 4.583 4.120 0.000 0.000 0.300 391 V C -1.830 174.244 176.094 -0.034 0.000 1.115 391 V CA -0.590 61.684 62.300 -0.043 0.000 0.912 391 V CB 1.946 33.717 31.823 -0.086 0.000 1.024 391 V HN 0.356 nan 8.190 nan 0.000 0.431 392 Q N 6.274 126.103 119.800 0.048 0.000 2.831 392 Q HA 0.328 4.668 4.340 0.000 0.000 0.366 392 Q C -0.887 175.328 176.000 0.359 0.000 0.899 392 Q CA -0.508 55.391 55.803 0.160 0.000 0.987 392 Q CB 0.555 29.397 28.738 0.174 0.000 1.382 392 Q HN 0.912 nan 8.270 nan 0.000 0.403 393 W N -0.315 121.070 121.300 0.141 0.000 4.706 393 W HA -0.239 4.421 4.660 0.000 0.000 0.366 393 W C 0.162 176.965 176.519 0.473 0.000 1.382 393 W CA 0.478 57.977 57.345 0.257 0.000 0.832 393 W CB -2.004 27.519 29.460 0.105 0.000 2.504 393 W HN 0.303 nan 8.180 nan 0.000 1.403 394 S N 0.536 116.470 115.700 0.389 0.000 2.455 394 S HA 0.135 4.605 4.470 0.000 0.000 0.278 394 S C 1.393 175.972 174.600 -0.035 0.000 1.216 394 S CA 0.195 58.508 58.200 0.188 0.000 1.055 394 S CB 0.969 64.203 63.200 0.057 0.000 0.939 394 S HN 0.373 nan 8.310 nan 0.000 0.494 395 E N 3.020 122.870 120.200 -0.585 0.000 2.331 395 E HA -0.205 4.145 4.350 0.000 0.000 0.199 395 E C 0.911 177.187 176.600 -0.540 0.000 1.008 395 E CA 1.400 56.986 56.400 -1.357 0.000 0.843 395 E CB 0.208 28.925 29.700 -1.638 0.000 0.761 395 E HN 0.771 nan 8.360 nan 0.000 0.507 396 E N -0.278 119.743 120.200 -0.298 0.000 2.075 396 E HA -0.017 4.333 4.350 0.000 0.000 0.190 396 E C 1.980 178.483 176.600 -0.161 0.000 0.969 396 E CA 0.196 56.479 56.400 -0.195 0.000 0.815 396 E CB -0.101 29.513 29.700 -0.144 0.000 0.776 396 E HN -0.027 nan 8.360 nan 0.000 0.457 397 R N 0.016 120.441 120.500 -0.124 0.000 2.103 397 R HA -0.170 4.170 4.340 0.000 0.000 0.242 397 R C 2.166 178.381 176.300 -0.143 0.000 1.142 397 R CA 1.338 57.357 56.100 -0.136 0.000 0.960 397 R CB -0.622 29.629 30.300 -0.082 0.000 0.858 397 R HN 0.310 nan 8.270 nan 0.000 0.439 398 Y N 1.384 121.574 120.300 -0.183 0.000 2.114 398 Y HA -0.188 4.363 4.550 0.000 0.000 0.284 398 Y C 2.163 177.961 175.900 -0.169 0.000 1.143 398 Y CA 1.771 59.800 58.100 -0.118 0.000 1.135 398 Y CB -0.121 38.343 38.460 0.006 0.000 0.980 398 Y HN -0.059 nan 8.280 nan 0.000 0.499 399 K N 0.064 120.346 120.400 -0.197 0.000 2.147 399 K HA -0.238 4.082 4.320 0.000 0.000 0.205 399 K C 2.152 178.581 176.600 -0.284 0.000 1.049 399 K CA 1.616 57.749 56.287 -0.257 0.000 0.936 399 K CB -0.199 32.198 32.500 -0.171 0.000 0.722 399 K HN 0.493 nan 8.250 nan 0.000 0.446 400 E N 0.498 120.537 120.200 -0.269 0.000 2.051 400 E HA -0.209 4.141 4.350 0.000 0.000 0.192 400 E C 1.954 178.351 176.600 -0.339 0.000 0.991 400 E CA 1.486 57.723 56.400 -0.271 0.000 0.799 400 E CB 0.030 29.567 29.700 -0.272 0.000 0.748 400 E HN 0.318 nan 8.360 nan 0.000 0.449 401 C N -0.003 119.007 119.300 -0.483 0.000 2.453 401 C HA -0.042 4.418 4.460 0.000 0.000 0.277 401 C C 2.697 177.583 174.990 -0.173 0.000 1.262 401 C CA 0.282 58.993 59.018 -0.511 0.000 1.718 401 C CB -0.722 26.644 27.740 -0.623 0.000 2.031 401 C HN 0.331 nan 8.230 nan 0.000 0.480 402 V N 1.590 121.251 119.914 -0.421 0.000 2.490 402 V HA -0.197 3.923 4.120 0.000 0.000 0.250 402 V C 1.951 177.769 176.094 -0.460 0.000 1.061 402 V CA 2.257 64.180 62.300 -0.628 0.000 1.064 402 V CB -0.637 30.627 31.823 -0.932 0.000 0.670 402 V HN 0.514 nan 8.190 nan 0.000 0.461 403 D N -0.528 119.698 120.400 -0.289 0.000 2.183 403 D HA -0.093 4.547 4.640 0.000 0.000 0.205 403 D C 2.129 178.376 176.300 -0.088 0.000 0.962 403 D CA 0.857 54.750 54.000 -0.178 0.000 0.849 403 D CB -0.191 40.519 40.800 -0.151 0.000 0.978 403 D HN 0.279 nan 8.370 nan 0.000 0.488 404 K N 0.888 121.239 120.400 -0.080 0.000 2.026 404 K HA -0.029 4.291 4.320 0.000 0.000 0.208 404 K C 2.028 178.639 176.600 0.019 0.000 1.048 404 K CA 0.856 57.087 56.287 -0.093 0.000 0.929 404 K CB -0.462 31.940 32.500 -0.164 0.000 0.713 404 K HN 0.079 nan 8.250 nan 0.000 0.439 405 L N 0.171 121.483 121.223 0.148 0.000 2.083 405 L HA -0.185 4.155 4.340 0.000 0.000 0.209 405 L C 2.327 179.398 176.870 0.335 0.000 1.083 405 L CA 1.325 56.375 54.840 0.351 0.000 0.752 405 L CB -0.466 41.872 42.059 0.465 0.000 0.899 405 L HN 0.189 nan 8.230 nan 0.000 0.433 406 S N -0.431 115.379 115.700 0.184 0.000 2.351 406 S HA -0.198 4.272 4.470 0.000 0.000 0.220 406 S C 1.998 176.695 174.600 0.162 0.000 1.035 406 S CA 1.449 59.753 58.200 0.174 0.000 1.031 406 S CB -0.178 63.044 63.200 0.036 0.000 0.928 406 S HN 0.259 nan 8.310 nan 0.000 0.433 407 M N 0.322 119.995 119.600 0.122 0.000 2.065 407 M HA -0.038 4.442 4.480 0.000 0.000 0.259 407 M C 1.975 178.375 176.300 0.168 0.000 1.069 407 M CA 1.368 56.735 55.300 0.112 0.000 1.110 407 M CB -1.651 30.995 32.600 0.077 0.000 1.328 407 M HN 0.290 nan 8.290 nan 0.000 0.405 408 F N 1.280 121.275 119.950 0.074 0.000 2.065 408 F HA -0.217 4.310 4.527 0.000 0.000 0.298 408 F C 2.205 178.097 175.800 0.154 0.000 1.112 408 F CA 1.679 59.755 58.000 0.127 0.000 1.212 408 F CB -0.473 38.661 39.000 0.223 0.000 0.975 408 F HN 0.019 nan 8.300 nan 0.000 0.476 409 L N -0.581 120.798 121.223 0.260 0.000 2.156 409 L HA -0.156 4.184 4.340 0.000 0.000 0.208 409 L C 2.512 179.485 176.870 0.171 0.000 1.095 409 L CA 1.048 56.013 54.840 0.209 0.000 0.770 409 L CB -0.597 41.614 42.059 0.253 0.000 0.914 409 L HN 0.053 nan 8.230 nan 0.000 0.439 410 R N 1.034 121.613 120.500 0.132 0.000 2.075 410 R HA -0.171 4.169 4.340 0.000 0.000 0.232 410 R C 2.315 178.615 176.300 0.001 0.000 1.126 410 R CA 1.691 57.836 56.100 0.074 0.000 0.963 410 R CB -0.425 29.916 30.300 0.069 0.000 0.858 410 R HN 0.257 nan 8.270 nan 0.000 0.435 411 R N -0.069 120.409 120.500 -0.035 0.000 2.062 411 R HA -0.054 4.286 4.340 0.000 0.000 0.229 411 R C 1.853 178.071 176.300 -0.137 0.000 1.128 411 R CA 1.861 57.911 56.100 -0.083 0.000 0.960 411 R CB -0.252 29.997 30.300 -0.085 0.000 0.855 411 R HN 0.233 nan 8.270 nan 0.000 0.432 412 V N -3.185 116.587 119.914 -0.236 0.000 3.354 412 V HA 0.443 4.563 4.120 0.000 0.000 0.258 412 V C 1.132 177.155 176.094 -0.118 0.000 1.159 412 V CA 0.912 63.067 62.300 -0.241 0.000 1.125 412 V CB 0.717 32.257 31.823 -0.470 0.000 0.774 412 V HN 0.340 nan 8.190 nan 0.000 0.464 413 A N -0.999 121.787 122.820 -0.057 0.000 2.716 413 A HA 0.608 4.928 4.320 0.000 0.000 0.252 413 A C 1.611 179.082 177.584 -0.189 0.000 1.144 413 A CA 0.740 52.750 52.037 -0.045 0.000 0.995 413 A CB 0.151 19.238 19.000 0.145 0.000 1.252 413 A HN 1.614 nan 8.150 nan 0.000 0.593 414 G N -1.028 107.703 108.800 -0.115 0.000 2.184 414 G HA2 -0.345 3.615 3.960 0.000 0.000 0.264 414 G HA3 -0.345 3.615 3.960 0.000 0.000 0.264 414 G C 0.122 174.930 174.900 -0.153 0.000 0.975 414 G CA 0.491 45.502 45.100 -0.148 0.000 0.642 414 G HN 0.592 nan 8.290 nan 0.000 0.536 415 Y N 0.882 121.170 120.300 -0.019 0.000 2.810 415 Y HA 0.214 4.764 4.550 0.000 0.000 0.332 415 Y C 1.035 176.932 175.900 -0.004 0.000 1.243 415 Y CA 0.709 58.796 58.100 -0.021 0.000 1.537 415 Y CB 0.351 38.797 38.460 -0.024 0.000 1.265 415 Y HN 0.307 nan 8.280 nan 0.000 0.572 416 N N 1.187 119.959 118.700 0.119 0.000 2.462 416 N HA 0.133 4.873 4.740 0.000 0.000 0.242 416 N C 0.225 175.795 175.510 0.100 0.000 1.010 416 N CA -0.044 53.058 53.050 0.087 0.000 0.939 416 N CB 0.906 39.422 38.487 0.048 0.000 1.127 416 N HN 0.514 nan 8.380 nan 0.000 0.509 417 S N 2.479 118.258 115.700 0.132 0.000 2.469 417 S HA -0.113 4.357 4.470 0.000 0.000 0.238 417 S C 1.561 176.246 174.600 0.141 0.000 0.998 417 S CA 0.771 59.076 58.200 0.176 0.000 0.957 417 S CB -0.138 63.236 63.200 0.290 0.000 0.764 417 S HN 0.609 nan 8.310 nan 0.000 0.514 418 K N 1.699 122.158 120.400 0.099 0.000 2.155 418 K HA -0.028 4.292 4.320 0.000 0.000 0.203 418 K C 1.643 178.290 176.600 0.079 0.000 1.052 418 K CA 1.713 58.052 56.287 0.087 0.000 0.948 418 K CB -0.177 32.363 32.500 0.068 0.000 0.728 418 K HN 0.454 nan 8.250 nan 0.000 0.448 419 T N -4.037 110.553 114.554 0.059 0.000 3.087 419 T HA 0.274 4.624 4.350 0.000 0.000 0.283 419 T C 0.363 175.069 174.700 0.011 0.000 0.956 419 T CA -0.164 61.974 62.100 0.064 0.000 0.894 419 T CB 0.288 69.200 68.868 0.073 0.000 1.160 419 T HN -0.010 nan 8.240 nan 0.000 0.532 420 D N 0.957 121.308 120.400 -0.083 0.000 2.766 420 D HA 0.263 4.903 4.640 0.000 0.000 0.284 420 D C 0.080 176.018 176.300 -0.603 0.000 1.050 420 D CA 0.121 53.975 54.000 -0.243 0.000 0.945 420 D CB 0.596 41.396 40.800 -0.000 0.000 1.272 420 D HN 0.233 nan 8.370 nan 0.000 0.482 421 V N 1.314 121.018 119.914 -0.349 0.000 2.427 421 V HA 0.380 4.500 4.120 0.000 0.000 0.286 421 V C -0.188 175.683 176.094 -0.371 0.000 1.034 421 V CA -0.839 61.184 62.300 -0.462 0.000 0.893 421 V CB 1.552 33.085 31.823 -0.484 0.000 0.982 421 V HN -0.057 nan 8.190 nan 0.000 0.452 422 K N 4.105 124.292 120.400 -0.355 0.000 2.265 422 K HA 0.489 4.809 4.320 0.000 0.000 0.267 422 K C -1.420 175.021 176.600 -0.264 0.000 0.994 422 K CA -0.277 55.898 56.287 -0.187 0.000 0.860 422 K CB 0.624 33.011 32.500 -0.188 0.000 1.099 422 K HN 0.513 nan 8.250 nan 0.000 0.448 423 Y N 3.545 123.852 120.300 0.012 0.000 2.352 423 Y HA 0.536 5.086 4.550 0.000 0.000 0.326 423 Y C 0.233 176.242 175.900 0.181 0.000 1.166 423 Y CA -0.617 57.531 58.100 0.080 0.000 1.182 423 Y CB 1.614 40.118 38.460 0.073 0.000 1.216 423 Y HN 0.290 nan 8.280 nan 0.000 0.474 424 M N 4.956 124.764 119.600 0.346 0.000 2.284 424 M HA 0.280 4.760 4.480 0.000 0.000 0.281 424 M C -3.010 173.420 176.300 0.216 0.000 1.083 424 M CA -1.766 53.683 55.300 0.247 0.000 0.965 424 M CB 3.099 35.744 32.600 0.075 0.000 1.717 424 M HN 0.302 nan 8.290 nan 0.000 0.479 425 P HA 0.397 nan 4.420 nan 0.000 0.286 425 P C -1.218 176.007 177.300 -0.124 0.000 1.269 425 P CA -0.325 62.756 63.100 -0.033 0.000 0.787 425 P CB 1.141 32.650 31.700 -0.319 0.000 0.920 426 V N -0.245 119.604 119.914 -0.109 0.000 3.206 426 V HA 0.765 4.886 4.120 0.000 0.000 0.305 426 V C -1.022 174.994 176.094 -0.130 0.000 1.257 426 V CA -0.971 61.295 62.300 -0.057 0.000 1.057 426 V CB 1.909 33.733 31.823 0.000 0.000 1.075 426 V HN 0.488 nan 8.190 nan 0.000 0.443 427 S N 0.744 116.452 115.700 0.013 0.000 2.653 427 S HA 0.698 5.168 4.470 0.000 0.000 0.272 427 S C 0.926 175.568 174.600 0.069 0.000 1.221 427 S CA 0.146 58.364 58.200 0.031 0.000 1.149 427 S CB 0.817 64.116 63.200 0.166 0.000 1.029 427 S HN 1.842 nan 8.310 nan 0.000 0.481 428 A N 4.082 126.929 122.820 0.044 0.000 2.019 428 A HA -0.038 4.282 4.320 0.000 0.000 0.219 428 A C 1.558 179.181 177.584 0.065 0.000 1.164 428 A CA 1.441 53.497 52.037 0.032 0.000 0.644 428 A CB -0.720 18.286 19.000 0.010 0.000 0.805 428 A HN 0.961 nan 8.150 nan 0.000 0.449 429 Y N 1.112 121.399 120.300 -0.021 0.000 2.176 429 Y HA -0.115 4.435 4.550 0.000 0.000 0.291 429 Y C 2.790 178.689 175.900 -0.001 0.000 1.122 429 Y CA 2.292 60.380 58.100 -0.020 0.000 1.128 429 Y CB -0.455 37.994 38.460 -0.019 0.000 1.005 429 Y HN 0.360 nan 8.280 nan 0.000 0.509 430 T N -3.016 111.551 114.554 0.022 0.000 3.081 430 T HA 0.234 4.584 4.350 0.000 0.000 0.255 430 T C 1.646 176.334 174.700 -0.019 0.000 1.113 430 T CA 0.681 62.750 62.100 -0.052 0.000 1.082 430 T CB -0.504 68.426 68.868 0.102 0.000 0.939 430 T HN 0.737 nan 8.240 nan 0.000 0.506 431 G N 1.187 109.997 108.800 0.016 0.000 2.148 431 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 431 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 431 G C -0.191 174.738 174.900 0.047 0.000 0.981 431 G CA 0.106 45.219 45.100 0.021 0.000 0.670 431 G HN 0.684 nan 8.290 nan 0.000 0.528 432 Q N -0.347 119.521 119.800 0.113 0.000 2.296 432 Q HA 0.474 4.814 4.340 0.000 0.000 0.263 432 Q C 0.871 176.960 176.000 0.149 0.000 1.026 432 Q CA 0.168 56.044 55.803 0.120 0.000 0.912 432 Q CB 0.532 29.383 28.738 0.187 0.000 1.198 432 Q HN 0.389 nan 8.270 nan 0.000 0.407 433 N N 1.448 120.167 118.700 0.031 0.000 2.815 433 N HA -0.173 4.568 4.740 0.000 0.000 0.249 433 N C -0.624 174.893 175.510 0.011 0.000 1.114 433 N CA 0.646 53.693 53.050 -0.004 0.000 0.717 433 N CB -0.933 37.521 38.487 -0.055 0.000 1.074 433 N HN 0.418 nan 8.380 nan 0.000 0.555 434 V N -0.781 119.142 119.914 0.015 0.000 2.735 434 V HA 0.149 4.270 4.120 0.000 0.000 0.234 434 V C 2.011 178.105 176.094 0.001 0.000 1.121 434 V CA 1.072 63.374 62.300 0.003 0.000 1.160 434 V CB -0.128 31.686 31.823 -0.016 0.000 0.908 434 V HN 0.215 nan 8.190 nan 0.000 0.495 435 K N -0.444 119.952 120.400 -0.006 0.000 2.121 435 K HA 0.070 4.390 4.320 0.000 0.000 0.203 435 K C 0.103 176.711 176.600 0.013 0.000 1.041 435 K CA 0.677 56.963 56.287 -0.001 0.000 0.969 435 K CB 0.206 32.694 32.500 -0.020 0.000 0.799 435 K HN 0.387 nan 8.250 nan 0.000 0.456 436 D N 1.009 121.411 120.400 0.003 0.000 2.181 436 D HA 0.156 4.796 4.640 0.000 0.000 0.248 436 D C -0.339 175.962 176.300 0.002 0.000 1.020 436 D CA -0.292 53.710 54.000 0.003 0.000 0.891 436 D CB 1.395 42.188 40.800 -0.013 0.000 1.187 436 D HN 0.027 nan 8.370 nan 0.000 0.443 437 R N 0.052 120.562 120.500 0.016 0.000 2.756 437 R HA 0.121 4.462 4.340 0.000 0.000 0.264 437 R C 0.190 176.457 176.300 -0.055 0.000 1.026 437 R CA -0.374 55.739 56.100 0.021 0.000 1.121 437 R CB 0.201 30.535 30.300 0.056 0.000 0.999 437 R HN 0.240 nan 8.270 nan 0.000 0.449 438 V N -0.589 119.256 119.914 -0.116 0.000 2.740 438 V HA 0.027 4.147 4.120 0.000 0.000 0.303 438 V C 0.666 176.614 176.094 -0.243 0.000 1.054 438 V CA -0.456 61.680 62.300 -0.274 0.000 1.106 438 V CB 0.747 32.244 31.823 -0.543 0.000 0.957 438 V HN 0.638 nan 8.190 nan 0.000 0.486 439 D N 2.873 123.112 120.400 -0.268 0.000 2.372 439 D HA 0.103 4.743 4.640 0.000 0.000 0.243 439 D C 1.134 177.288 176.300 -0.243 0.000 1.121 439 D CA 0.261 54.138 54.000 -0.206 0.000 0.898 439 D CB 1.755 42.447 40.800 -0.178 0.000 1.202 439 D HN 0.724 nan 8.370 nan 0.000 0.428 440 S N 1.140 116.739 115.700 -0.167 0.000 2.382 440 S HA -0.186 4.285 4.470 0.000 0.000 0.228 440 S C 2.056 176.562 174.600 -0.157 0.000 1.027 440 S CA 1.295 59.403 58.200 -0.154 0.000 0.991 440 S CB -0.133 63.012 63.200 -0.091 0.000 0.823 440 S HN 0.669 nan 8.310 nan 0.000 0.469 441 S N 1.377 116.992 115.700 -0.141 0.000 2.400 441 S HA -0.079 4.391 4.470 0.000 0.000 0.232 441 S C 1.758 176.255 174.600 -0.172 0.000 1.025 441 S CA 1.257 59.383 58.200 -0.123 0.000 0.993 441 S CB -0.599 62.541 63.200 -0.099 0.000 0.808 441 S HN 0.336 nan 8.310 nan 0.000 0.478 442 V N -0.342 119.400 119.914 -0.288 0.000 2.599 442 V HA 0.186 4.307 4.120 0.000 0.000 0.245 442 V C 1.377 177.144 176.094 -0.546 0.000 1.046 442 V CA 0.864 62.894 62.300 -0.450 0.000 1.065 442 V CB 0.043 31.466 31.823 -0.667 0.000 0.703 442 V HN 0.756 nan 8.190 nan 0.000 0.464 443 C N 1.452 120.422 119.300 -0.550 0.000 3.452 443 C HA 0.485 4.945 4.460 0.000 0.000 0.251 443 C C -1.686 173.017 174.990 -0.480 0.000 1.160 443 C CA -1.118 57.537 59.018 -0.605 0.000 1.328 443 C CB 0.209 27.409 27.740 -0.900 0.000 1.819 443 C HN 0.326 nan 8.230 nan 0.000 0.543 444 P HA -0.090 nan 4.420 nan 0.000 0.222 444 P C 1.333 178.641 177.300 0.012 0.000 1.142 444 P CA 1.571 64.636 63.100 -0.058 0.000 0.788 444 P CB -0.075 31.666 31.700 0.069 0.000 0.767 445 W N -3.072 118.243 121.300 0.025 0.000 2.735 445 W HA 0.210 4.870 4.660 0.000 0.000 0.264 445 W C 0.463 177.008 176.519 0.043 0.000 1.233 445 W CA -0.382 56.983 57.345 0.033 0.000 1.408 445 W CB -1.519 27.968 29.460 0.044 0.000 1.038 445 W HN -0.149 nan 8.180 nan 0.000 0.603 446 Y N 4.535 124.607 120.300 -0.380 0.000 2.721 446 Y HA -0.052 4.498 4.550 0.000 0.000 0.329 446 Y C 1.606 177.449 175.900 -0.095 0.000 1.211 446 Y CA 1.115 59.059 58.100 -0.261 0.000 1.512 446 Y CB 0.784 38.943 38.460 -0.502 0.000 1.249 446 Y HN 0.045 nan 8.280 nan 0.000 0.549 447 Q N 3.850 123.258 119.800 -0.654 0.000 2.390 447 Q HA 0.183 4.523 4.340 0.000 0.000 0.216 447 Q C 1.370 177.009 176.000 -0.601 0.000 0.916 447 Q CA 0.358 55.888 55.803 -0.454 0.000 0.911 447 Q CB 0.217 28.823 28.738 -0.219 0.000 1.035 447 Q HN 0.903 nan 8.270 nan 0.000 0.541 448 G N 2.336 110.476 108.800 -1.101 0.000 2.447 448 G HA2 0.189 4.149 3.960 0.000 0.000 0.269 448 G HA3 0.189 4.149 3.960 0.000 0.000 0.269 448 G C -2.281 172.589 174.900 -0.050 0.000 1.455 448 G CA -0.654 44.158 45.100 -0.481 0.000 1.061 448 G HN 0.032 nan 8.290 nan 0.000 0.545 449 P HA 0.267 nan 4.420 nan 0.000 0.284 449 P C 0.143 177.642 177.300 0.333 0.000 1.287 449 P CA -0.367 62.891 63.100 0.264 0.000 0.824 449 P CB 1.485 33.328 31.700 0.237 0.000 1.180 450 S N -0.006 115.819 115.700 0.208 0.000 2.617 450 S HA 0.018 4.489 4.470 0.000 0.000 0.255 450 S C 1.330 176.024 174.600 0.156 0.000 1.318 450 S CA -0.341 57.938 58.200 0.132 0.000 0.978 450 S CB -0.471 62.779 63.200 0.084 0.000 0.961 450 S HN 0.388 nan 8.310 nan 0.000 0.582 451 L N 0.541 121.828 121.223 0.106 0.000 2.027 451 L HA 0.123 4.463 4.340 0.000 0.000 0.206 451 L C 2.157 179.123 176.870 0.161 0.000 1.074 451 L CA 1.600 56.521 54.840 0.134 0.000 0.745 451 L CB -0.978 41.132 42.059 0.084 0.000 0.898 451 L HN 0.833 nan 8.230 nan 0.000 0.433 452 L N -0.993 120.291 121.223 0.101 0.000 2.156 452 L HA -0.109 4.232 4.340 0.000 0.000 0.208 452 L C 2.455 179.407 176.870 0.136 0.000 1.095 452 L CA 0.879 55.771 54.840 0.087 0.000 0.770 452 L CB -0.575 41.516 42.059 0.052 0.000 0.914 452 L HN 0.323 nan 8.230 nan 0.000 0.439 453 E N -0.303 119.988 120.200 0.151 0.000 2.058 453 E HA -0.287 4.063 4.350 0.000 0.000 0.194 453 E C 2.059 178.780 176.600 0.201 0.000 0.997 453 E CA 1.783 58.282 56.400 0.165 0.000 0.801 453 E CB -0.194 29.602 29.700 0.161 0.000 0.746 453 E HN 0.420 nan 8.360 nan 0.000 0.450 454 Y N 0.793 121.167 120.300 0.123 0.000 2.181 454 Y HA -0.212 4.338 4.550 0.000 0.000 0.288 454 Y C 1.951 177.936 175.900 0.141 0.000 1.146 454 Y CA 1.024 59.201 58.100 0.129 0.000 1.164 454 Y CB -0.119 38.421 38.460 0.134 0.000 0.982 454 Y HN 0.001 nan 8.280 nan 0.000 0.515 455 L N 0.632 121.948 121.223 0.155 0.000 2.083 455 L HA -0.194 4.146 4.340 0.000 0.000 0.209 455 L C 2.054 179.098 176.870 0.289 0.000 1.083 455 L CA 2.212 57.132 54.840 0.134 0.000 0.752 455 L CB -1.236 40.834 42.059 0.019 0.000 0.899 455 L HN 0.340 nan 8.230 nan 0.000 0.433 456 D N -1.703 118.860 120.400 0.272 0.000 2.219 456 D HA -0.136 4.504 4.640 0.000 0.000 0.205 456 D C 2.135 178.536 176.300 0.169 0.000 0.970 456 D CA 1.197 55.378 54.000 0.301 0.000 0.851 456 D CB 0.308 41.259 40.800 0.252 0.000 0.943 456 D HN 0.378 nan 8.370 nan 0.000 0.488 457 S N -0.856 114.879 115.700 0.059 0.000 2.527 457 S HA 0.063 4.533 4.470 0.000 0.000 0.227 457 S C 1.029 175.557 174.600 -0.121 0.000 1.059 457 S CA -0.536 57.658 58.200 -0.008 0.000 0.919 457 S CB -0.541 62.671 63.200 0.020 0.000 0.805 457 S HN 0.299 nan 8.310 nan 0.000 0.500 458 M N 2.574 122.000 119.600 -0.290 0.000 2.226 458 M HA -0.053 4.427 4.480 0.000 0.000 0.377 458 M C 0.722 176.883 176.300 -0.232 0.000 1.309 458 M CA 0.904 55.926 55.300 -0.463 0.000 0.874 458 M CB 0.525 32.631 32.600 -0.824 0.000 1.902 458 M HN 0.279 nan 8.290 nan 0.000 0.485 459 T N 2.470 116.916 114.554 -0.180 0.000 3.010 459 T HA -0.001 4.349 4.350 0.000 0.000 0.252 459 T C 0.537 175.179 174.700 -0.096 0.000 1.047 459 T CA 0.479 62.512 62.100 -0.112 0.000 1.140 459 T CB -0.151 68.675 68.868 -0.070 0.000 0.885 459 T HN 0.677 nan 8.240 nan 0.000 0.464 460 H N 2.613 121.562 119.070 -0.201 0.000 3.330 460 H HA 0.218 4.774 4.556 0.000 0.000 0.260 460 H C -0.741 174.517 175.328 -0.116 0.000 1.439 460 H CA 0.100 56.051 56.048 -0.163 0.000 1.540 460 H CB -0.935 28.663 29.762 -0.274 0.000 1.698 460 H HN 0.289 nan 8.280 nan 0.000 0.516 461 L N 4.745 125.927 121.223 -0.067 0.000 2.277 461 L HA 0.080 4.420 4.340 0.000 0.000 0.284 461 L C 1.534 178.393 176.870 -0.019 0.000 1.028 461 L CA -0.615 54.217 54.840 -0.013 0.000 0.835 461 L CB 1.524 43.544 42.059 -0.065 0.000 1.215 461 L HN 0.407 nan 8.230 nan 0.000 0.425 462 E N 2.416 122.669 120.200 0.087 0.000 2.095 462 E HA -0.258 4.093 4.350 0.000 0.000 0.212 462 E C 1.983 178.592 176.600 0.015 0.000 1.044 462 E CA 1.957 58.408 56.400 0.084 0.000 0.857 462 E CB 0.068 29.842 29.700 0.124 0.000 0.764 462 E HN 0.449 nan 8.360 nan 0.000 0.462 463 R N -0.106 120.396 120.500 0.004 0.000 2.127 463 R HA -0.112 4.228 4.340 0.000 0.000 0.238 463 R C 2.496 178.787 176.300 -0.015 0.000 1.134 463 R CA 1.492 57.587 56.100 -0.008 0.000 0.975 463 R CB -0.204 30.080 30.300 -0.027 0.000 0.865 463 R HN 0.093 nan 8.270 nan 0.000 0.447 464 K N 0.603 120.981 120.400 -0.036 0.000 2.076 464 K HA -0.049 4.271 4.320 0.000 0.000 0.204 464 K C 1.973 178.557 176.600 -0.026 0.000 1.051 464 K CA 0.788 57.061 56.287 -0.023 0.000 0.949 464 K CB 0.163 32.631 32.500 -0.054 0.000 0.726 464 K HN -0.042 nan 8.250 nan 0.000 0.443 465 V N 2.159 122.017 119.914 -0.095 0.000 2.380 465 V HA -0.278 3.842 4.120 0.000 0.000 0.251 465 V C 1.595 177.667 176.094 -0.037 0.000 1.063 465 V CA 1.982 64.207 62.300 -0.125 0.000 1.055 465 V CB -0.532 31.108 31.823 -0.305 0.000 0.657 465 V HN 0.428 nan 8.190 nan 0.000 0.455 466 N N -0.531 118.163 118.700 -0.011 0.000 2.412 466 N HA 0.173 4.913 4.740 0.000 0.000 0.184 466 N C 0.795 176.326 175.510 0.035 0.000 1.101 466 N CA 0.263 53.323 53.050 0.016 0.000 0.881 466 N CB 0.227 38.728 38.487 0.023 0.000 0.969 466 N HN 0.488 nan 8.380 nan 0.000 0.459 467 A N 2.157 125.007 122.820 0.050 0.000 2.310 467 A HA 0.322 4.642 4.320 0.000 0.000 0.260 467 A C -2.190 175.440 177.584 0.077 0.000 1.112 467 A CA -0.838 51.251 52.037 0.086 0.000 0.804 467 A CB -0.288 18.808 19.000 0.160 0.000 1.081 467 A HN -0.048 nan 8.150 nan 0.000 0.499 468 P HA 0.221 nan 4.420 nan 0.000 0.272 468 P C -0.509 176.831 177.300 0.066 0.000 1.223 468 P CA -0.175 62.960 63.100 0.058 0.000 0.784 468 P CB 0.201 31.916 31.700 0.026 0.000 0.923 469 F N 3.403 123.312 119.950 -0.069 0.000 2.529 469 F HA 0.332 4.859 4.527 0.000 0.000 0.365 469 F C -0.115 175.614 175.800 -0.118 0.000 1.102 469 F CA 0.096 58.047 58.000 -0.082 0.000 1.271 469 F CB -0.116 38.847 39.000 -0.061 0.000 1.120 469 F HN 0.114 nan 8.300 nan 0.000 0.579 470 I N 8.158 128.290 120.570 -0.730 0.000 2.586 470 I HA 0.301 4.471 4.170 0.000 0.000 0.288 470 I C -0.985 174.643 176.117 -0.815 0.000 1.147 470 I CA -0.489 60.379 61.300 -0.721 0.000 1.047 470 I CB 1.905 39.602 38.000 -0.506 0.000 1.244 470 I HN 0.624 nan 8.210 nan 0.000 0.429 471 M N 8.540 127.684 119.600 -0.760 0.000 2.150 471 M HA 0.454 4.934 4.480 0.000 0.000 0.255 471 M C -2.906 173.237 176.300 -0.262 0.000 0.963 471 M CA -1.316 53.702 55.300 -0.470 0.000 1.033 471 M CB 2.184 34.524 32.600 -0.433 0.000 2.007 471 M HN 0.082 nan 8.290 nan 0.000 0.462 472 P HA 0.121 nan 4.420 nan 0.000 0.264 472 P C -0.739 176.572 177.300 0.018 0.000 1.193 472 P CA 0.307 63.372 63.100 -0.058 0.000 0.763 472 P CB 0.351 32.062 31.700 0.019 0.000 0.810 473 I N 2.536 123.136 120.570 0.050 0.000 2.436 473 I HA 0.091 4.261 4.170 0.000 0.000 0.289 473 I C 1.317 177.462 176.117 0.047 0.000 1.083 473 I CA 0.245 61.564 61.300 0.032 0.000 1.372 473 I CB 0.798 38.816 38.000 0.030 0.000 1.408 473 I HN 0.427 nan 8.210 nan 0.000 0.516 474 A N 4.482 127.318 122.820 0.028 0.000 2.140 474 A HA 0.312 4.632 4.320 0.000 0.000 0.209 474 A C 0.661 178.254 177.584 0.017 0.000 1.181 474 A CA 0.283 52.347 52.037 0.045 0.000 0.824 474 A CB 0.317 19.352 19.000 0.060 0.000 0.879 474 A HN 0.613 nan 8.150 nan 0.000 0.480 475 S N -0.679 114.997 115.700 -0.039 0.000 2.543 475 S HA 0.436 4.906 4.470 0.000 0.000 0.273 475 S C -0.912 173.560 174.600 -0.214 0.000 1.152 475 S CA -0.755 57.402 58.200 -0.072 0.000 0.910 475 S CB 1.716 64.914 63.200 -0.003 0.000 1.105 475 S HN 0.390 nan 8.310 nan 0.000 0.465 476 K N 2.264 122.573 120.400 -0.152 0.000 2.274 476 K HA 0.680 5.000 4.320 0.000 0.000 0.262 476 K C -1.683 174.865 176.600 -0.086 0.000 0.961 476 K CA -0.514 55.667 56.287 -0.176 0.000 0.833 476 K CB 0.741 33.192 32.500 -0.081 0.000 1.102 476 K HN 0.688 nan 8.250 nan 0.000 0.436 477 Y N 0.442 120.743 120.300 0.000 0.000 2.624 477 Y HA 0.461 5.011 4.550 0.000 0.000 0.334 477 Y C -1.146 174.750 175.900 -0.007 0.000 1.155 477 Y CA -1.518 56.579 58.100 -0.006 0.000 1.046 477 Y CB 0.473 38.928 38.460 -0.009 0.000 1.316 477 Y HN 0.219 nan 8.280 nan 0.000 0.457 478 K N 1.065 121.616 120.400 0.251 0.000 2.098 478 K HA 0.388 4.708 4.320 0.000 0.000 0.244 478 K C -0.696 175.988 176.600 0.141 0.000 1.014 478 K CA 0.122 56.495 56.287 0.143 0.000 0.917 478 K CB 1.099 33.644 32.500 0.074 0.000 1.072 478 K HN 1.036 nan 8.250 nan 0.000 0.477 479 D N -0.631 119.815 120.400 0.078 0.000 4.531 479 D HA -0.074 4.566 4.640 0.000 0.000 0.189 479 D C -0.464 175.850 176.300 0.024 0.000 1.789 479 D CA -0.397 53.625 54.000 0.036 0.000 1.038 479 D CB -0.090 40.729 40.800 0.032 0.000 2.493 479 D HN 0.194 nan 8.370 nan 0.000 0.453 480 L N 1.935 123.174 121.223 0.025 0.000 2.779 480 L HA 0.527 4.867 4.340 0.000 0.000 0.239 480 L C 0.539 177.433 176.870 0.041 0.000 1.245 480 L CA 1.535 56.395 54.840 0.033 0.000 1.064 480 L CB -0.511 41.575 42.059 0.044 0.000 1.350 480 L HN 0.620 nan 8.230 nan 0.000 0.455 481 G N -1.471 107.353 108.800 0.040 0.000 2.316 481 G HA2 -0.025 3.935 3.960 0.000 0.000 0.349 481 G HA3 -0.025 3.935 3.960 0.000 0.000 0.349 481 G C -0.612 174.316 174.900 0.046 0.000 1.274 481 G CA -0.395 44.729 45.100 0.040 0.000 1.018 481 G HN 0.304 nan 8.290 nan 0.000 0.486 482 T N -0.296 114.279 114.554 0.036 0.000 2.909 482 T HA 0.641 4.991 4.350 0.000 0.000 0.289 482 T C 0.080 174.785 174.700 0.008 0.000 1.005 482 T CA -0.470 61.644 62.100 0.023 0.000 1.084 482 T CB 1.601 70.475 68.868 0.009 0.000 0.975 482 T HN 0.695 nan 8.240 nan 0.000 0.509 483 I N 3.453 123.995 120.570 -0.047 0.000 2.464 483 I HA 0.284 4.454 4.170 0.000 0.000 0.277 483 I C -0.169 175.791 176.117 -0.261 0.000 1.040 483 I CA -0.829 60.398 61.300 -0.121 0.000 1.153 483 I CB 0.710 38.643 38.000 -0.112 0.000 1.274 483 I HN 0.631 nan 8.210 nan 0.000 0.469 484 L N 6.279 127.424 121.223 -0.130 0.000 2.349 484 L HA 0.431 4.771 4.340 0.000 0.000 0.275 484 L C 0.213 177.019 176.870 -0.106 0.000 1.115 484 L CA -0.261 54.507 54.840 -0.119 0.000 0.820 484 L CB 0.774 42.814 42.059 -0.032 0.000 1.135 484 L HN 0.609 nan 8.230 nan 0.000 0.445 485 E N 1.738 121.864 120.200 -0.122 0.000 2.372 485 E HA 0.874 5.224 4.350 0.000 0.000 0.279 485 E C -0.687 175.897 176.600 -0.027 0.000 0.946 485 E CA -0.710 55.651 56.400 -0.065 0.000 0.769 485 E CB 2.211 31.851 29.700 -0.100 0.000 1.230 485 E HN 0.669 nan 8.360 nan 0.000 0.442 486 G N 1.007 109.808 108.800 0.001 0.000 2.325 486 G HA2 0.272 4.232 3.960 0.000 0.000 0.295 486 G HA3 0.272 4.232 3.960 0.000 0.000 0.295 486 G C -1.552 173.336 174.900 -0.019 0.000 1.274 486 G CA -0.996 44.103 45.100 -0.001 0.000 0.857 486 G HN 0.553 nan 8.290 nan 0.000 0.499 487 K N 0.444 120.805 120.400 -0.064 0.000 2.258 487 K HA 0.512 4.832 4.320 0.000 0.000 0.284 487 K C 0.141 176.661 176.600 -0.133 0.000 1.051 487 K CA -0.497 55.721 56.287 -0.115 0.000 0.923 487 K CB 0.514 32.881 32.500 -0.222 0.000 1.046 487 K HN 0.333 nan 8.250 nan 0.000 0.474 488 I N 4.895 125.415 120.570 -0.084 0.000 2.517 488 I HA -0.040 4.130 4.170 0.000 0.000 0.285 488 I C 1.120 177.152 176.117 -0.142 0.000 1.106 488 I CA 0.037 61.285 61.300 -0.086 0.000 1.402 488 I CB 0.849 38.893 38.000 0.074 0.000 1.399 488 I HN 0.674 nan 8.210 nan 0.000 0.535 489 E N 5.123 125.202 120.200 -0.201 0.000 2.364 489 E HA 0.285 4.635 4.350 0.000 0.000 0.196 489 E C 0.216 176.758 176.600 -0.097 0.000 0.990 489 E CA 0.159 56.457 56.400 -0.170 0.000 0.886 489 E CB 0.788 30.390 29.700 -0.164 0.000 0.866 489 E HN 0.730 nan 8.360 nan 0.000 0.493 490 A N -0.659 122.093 122.820 -0.113 0.000 2.608 490 A HA 0.609 4.929 4.320 0.000 0.000 0.292 490 A C 0.183 177.788 177.584 0.034 0.000 1.066 490 A CA -0.116 51.909 52.037 -0.020 0.000 0.676 490 A CB 0.921 19.930 19.000 0.017 0.000 1.277 490 A HN 0.200 nan 8.150 nan 0.000 0.413 491 G N -0.064 108.784 108.800 0.081 0.000 2.632 491 G HA2 0.463 4.423 3.960 0.000 0.000 0.224 491 G HA3 0.463 4.423 3.960 0.000 0.000 0.224 491 G C 0.097 175.087 174.900 0.151 0.000 1.341 491 G CA 0.290 45.476 45.100 0.143 0.000 0.880 491 G HN 2.768 nan 8.290 nan 0.000 0.566 492 S N -1.563 114.207 115.700 0.116 0.000 2.579 492 S HA 0.754 5.224 4.470 0.000 0.000 0.272 492 S C -1.100 173.327 174.600 -0.287 0.000 1.141 492 S CA -0.251 57.938 58.200 -0.018 0.000 0.843 492 S CB 2.417 65.590 63.200 -0.045 0.000 1.122 492 S HN 1.975 nan 8.310 nan 0.000 0.468 493 I N 1.297 121.659 120.570 -0.347 0.000 2.498 493 I HA 0.547 4.717 4.170 0.000 0.000 0.290 493 I C -0.220 175.738 176.117 -0.265 0.000 1.032 493 I CA -0.655 60.322 61.300 -0.538 0.000 1.073 493 I CB 1.744 39.280 38.000 -0.773 0.000 1.251 493 I HN 0.906 nan 8.210 nan 0.000 0.426 494 K N 4.717 124.976 120.400 -0.234 0.000 2.779 494 K HA 0.522 4.842 4.320 0.000 0.000 0.272 494 K C -0.634 175.889 176.600 -0.129 0.000 0.983 494 K CA -0.916 55.285 56.287 -0.143 0.000 1.543 494 K CB 0.467 32.898 32.500 -0.114 0.000 2.262 494 K HN 0.398 nan 8.250 nan 0.000 0.837 495 K N 0.637 120.978 120.400 -0.099 0.000 2.502 495 K HA 0.161 4.481 4.320 0.000 0.000 0.257 495 K C -1.242 175.319 176.600 -0.066 0.000 0.938 495 K CA -0.436 55.801 56.287 -0.083 0.000 0.819 495 K CB 1.205 33.659 32.500 -0.077 0.000 1.333 495 K HN 0.578 nan 8.250 nan 0.000 0.434 496 N N 1.188 119.856 118.700 -0.054 0.000 2.740 496 N HA -0.157 4.583 4.740 0.000 0.000 0.248 496 N C -1.549 173.934 175.510 -0.045 0.000 1.062 496 N CA 1.504 54.530 53.050 -0.040 0.000 0.704 496 N CB -1.440 37.028 38.487 -0.032 0.000 0.968 496 N HN 0.625 nan 8.380 nan 0.000 0.547 497 S N -0.665 114.999 115.700 -0.059 0.000 2.521 497 S HA 0.488 4.958 4.470 0.000 0.000 0.295 497 S C -0.263 174.300 174.600 -0.060 0.000 1.098 497 S CA -1.089 57.071 58.200 -0.067 0.000 0.999 497 S CB 2.132 65.273 63.200 -0.098 0.000 1.034 497 S HN 0.113 nan 8.310 nan 0.000 0.483 498 N N 1.907 120.582 118.700 -0.042 0.000 2.458 498 N HA 0.348 5.088 4.740 0.000 0.000 0.270 498 N C 0.146 175.650 175.510 -0.011 0.000 1.102 498 N CA -0.288 52.749 53.050 -0.021 0.000 0.967 498 N CB 1.542 40.023 38.487 -0.011 0.000 1.078 498 N HN 0.706 nan 8.380 nan 0.000 0.471 499 V N -0.086 119.838 119.914 0.017 0.000 2.834 499 V HA 0.578 4.698 4.120 0.000 0.000 0.313 499 V C -0.064 176.066 176.094 0.060 0.000 1.060 499 V CA -1.080 61.263 62.300 0.071 0.000 0.989 499 V CB 1.621 33.531 31.823 0.146 0.000 1.041 499 V HN 0.397 nan 8.190 nan 0.000 0.459 500 L N 3.060 124.324 121.223 0.067 0.000 2.317 500 L HA 0.700 5.040 4.340 0.000 0.000 0.281 500 L C -0.314 176.570 176.870 0.023 0.000 1.024 500 L CA -0.159 54.698 54.840 0.029 0.000 0.810 500 L CB 1.738 43.801 42.059 0.007 0.000 1.240 500 L HN 0.641 nan 8.230 nan 0.000 0.427 501 V N 6.064 125.986 119.914 0.013 0.000 2.364 501 V HA 0.468 4.589 4.120 0.000 0.000 0.272 501 V C 0.310 176.369 176.094 -0.059 0.000 1.036 501 V CA -0.491 61.816 62.300 0.011 0.000 0.880 501 V CB 0.996 32.855 31.823 0.060 0.000 0.991 501 V HN 0.703 nan 8.190 nan 0.000 0.460 502 M N 6.961 126.495 119.600 -0.111 0.000 2.644 502 M HA 0.461 4.941 4.480 0.000 0.000 0.316 502 M C -1.792 174.239 176.300 -0.448 0.000 1.200 502 M CA -2.419 52.752 55.300 -0.215 0.000 0.944 502 M CB 2.262 34.767 32.600 -0.157 0.000 1.691 502 M HN 0.266 nan 8.290 nan 0.000 0.471 503 P HA 0.072 nan 4.420 nan 0.000 0.245 503 P C 1.168 178.292 177.300 -0.293 0.000 1.206 503 P CA 0.695 63.565 63.100 -0.383 0.000 0.781 503 P CB -0.209 31.280 31.700 -0.352 0.000 0.994 504 I N -3.557 116.818 120.570 -0.325 0.000 2.756 504 I HA -0.026 4.144 4.170 0.000 0.000 0.262 504 I C 0.400 176.466 176.117 -0.084 0.000 1.225 504 I CA 0.894 62.108 61.300 -0.144 0.000 1.472 504 I CB -1.318 36.655 38.000 -0.046 0.000 1.094 504 I HN -0.118 nan 8.210 nan 0.000 0.454 505 N N 1.410 120.055 118.700 -0.091 0.000 2.754 505 N HA -0.240 4.500 4.740 0.000 0.000 0.248 505 N C -0.151 175.340 175.510 -0.030 0.000 1.093 505 N CA 1.106 54.121 53.050 -0.059 0.000 0.699 505 N CB -1.329 37.124 38.487 -0.056 0.000 1.016 505 N HN 0.794 nan 8.380 nan 0.000 0.552 506 Q N -0.059 119.731 119.800 -0.017 0.000 2.282 506 Q HA 0.560 4.900 4.340 0.000 0.000 0.260 506 Q C -0.511 175.495 176.000 0.009 0.000 0.964 506 Q CA -0.237 55.567 55.803 0.002 0.000 0.880 506 Q CB 1.143 29.893 28.738 0.020 0.000 1.286 506 Q HN 0.244 nan 8.270 nan 0.000 0.445 507 T N 3.653 118.212 114.554 0.008 0.000 2.899 507 T HA 0.684 5.034 4.350 0.000 0.000 0.284 507 T C -0.233 174.477 174.700 0.017 0.000 1.004 507 T CA -0.440 61.667 62.100 0.011 0.000 1.043 507 T CB 0.427 69.298 68.868 0.005 0.000 1.013 507 T HN 0.555 nan 8.240 nan 0.000 0.518 508 L N 0.583 121.818 121.223 0.020 0.000 2.765 508 L HA 0.562 4.902 4.340 0.000 0.000 0.263 508 L C -0.845 176.033 176.870 0.015 0.000 1.068 508 L CA -0.955 53.898 54.840 0.021 0.000 0.903 508 L CB 2.443 44.521 42.059 0.031 0.000 1.512 508 L HN 0.576 nan 8.230 nan 0.000 0.404 509 E N 0.524 120.731 120.200 0.012 0.000 2.265 509 E HA 0.437 4.787 4.350 0.000 0.000 0.262 509 E C -1.555 175.045 176.600 0.001 0.000 0.889 509 E CA -0.579 55.821 56.400 0.001 0.000 0.789 509 E CB 2.260 31.959 29.700 -0.002 0.000 1.221 509 E HN 0.311 nan 8.360 nan 0.000 0.414 510 V N 3.684 123.591 119.914 -0.012 0.000 2.740 510 V HA 0.063 4.183 4.120 0.000 0.000 0.303 510 V C 1.238 177.321 176.094 -0.019 0.000 1.054 510 V CA 1.158 63.449 62.300 -0.016 0.000 1.106 510 V CB 1.116 32.911 31.823 -0.048 0.000 0.957 510 V HN 0.985 nan 8.190 nan 0.000 0.486 511 T N -0.180 114.371 114.554 -0.006 0.000 3.010 511 T HA 0.568 4.918 4.350 0.000 0.000 0.253 511 T C 0.204 174.892 174.700 -0.021 0.000 0.939 511 T CA 0.495 62.592 62.100 -0.006 0.000 0.910 511 T CB 0.569 69.447 68.868 0.017 0.000 1.226 511 T HN 1.107 nan 8.240 nan 0.000 0.508 512 A N 0.969 123.778 122.820 -0.017 0.000 2.520 512 A HA 0.785 5.105 4.320 0.000 0.000 0.298 512 A C -1.507 175.996 177.584 -0.135 0.000 1.051 512 A CA -0.907 51.064 52.037 -0.110 0.000 0.690 512 A CB 1.184 20.175 19.000 -0.016 0.000 1.281 512 A HN 0.425 nan 8.150 nan 0.000 0.402 513 I N 1.641 122.038 120.570 -0.289 0.000 2.418 513 I HA 0.408 4.578 4.170 0.000 0.000 0.287 513 I C -1.474 174.443 176.117 -0.335 0.000 1.008 513 I CA -0.438 60.753 61.300 -0.183 0.000 1.104 513 I CB 1.548 39.482 38.000 -0.110 0.000 1.264 513 I HN 0.645 nan 8.210 nan 0.000 0.438 514 Y N 3.673 123.991 120.300 0.030 0.000 2.341 514 Y HA 0.266 4.817 4.550 0.000 0.000 0.338 514 Y C 0.261 176.185 175.900 0.040 0.000 0.965 514 Y CA -0.972 57.151 58.100 0.037 0.000 1.108 514 Y CB 1.320 39.809 38.460 0.050 0.000 1.180 514 Y HN 0.654 nan 8.280 nan 0.000 0.458 515 D N 0.137 120.632 120.400 0.159 0.000 2.356 515 D HA 0.040 4.680 4.640 0.000 0.000 0.258 515 D C 0.454 176.826 176.300 0.120 0.000 1.279 515 D CA -0.363 53.703 54.000 0.110 0.000 1.016 515 D CB 0.649 41.495 40.800 0.077 0.000 1.107 515 D HN 0.588 nan 8.370 nan 0.000 0.544 516 E N -1.374 118.878 120.200 0.086 0.000 2.478 516 E HA 0.001 4.351 4.350 0.000 0.000 0.198 516 E C 0.506 177.148 176.600 0.070 0.000 1.046 516 E CA 0.502 56.946 56.400 0.074 0.000 0.870 516 E CB -0.020 29.713 29.700 0.055 0.000 0.818 516 E HN 0.486 nan 8.360 nan 0.000 0.527 517 A N 1.373 124.239 122.820 0.077 0.000 2.827 517 A HA 0.087 4.407 4.320 0.000 0.000 0.300 517 A C -0.600 177.043 177.584 0.098 0.000 1.237 517 A CA -0.467 51.613 52.037 0.071 0.000 0.964 517 A CB 0.142 19.178 19.000 0.061 0.000 1.143 517 A HN 0.017 nan 8.150 nan 0.000 0.554 518 D N 0.833 121.310 120.400 0.129 0.000 2.982 518 D HA -0.166 4.474 4.640 0.000 0.000 0.207 518 D C -0.123 176.348 176.300 0.285 0.000 1.258 518 D CA 1.480 55.601 54.000 0.201 0.000 0.758 518 D CB -0.318 40.514 40.800 0.053 0.000 0.886 518 D HN 0.652 nan 8.370 nan 0.000 0.389 519 E N 0.325 120.694 120.200 0.281 0.000 2.224 519 E HA 0.185 4.535 4.350 0.000 0.000 0.265 519 E C -0.362 176.251 176.600 0.021 0.000 0.878 519 E CA -0.557 55.946 56.400 0.172 0.000 0.759 519 E CB 1.171 30.923 29.700 0.087 0.000 1.164 519 E HN 0.124 nan 8.360 nan 0.000 0.414 520 E N 5.529 125.669 120.200 -0.101 0.000 1.858 520 E HA 0.049 4.399 4.350 0.000 0.000 0.278 520 E C 0.177 176.642 176.600 -0.226 0.000 1.172 520 E CA -0.161 55.989 56.400 -0.417 0.000 1.127 520 E CB -0.392 29.112 29.700 -0.327 0.000 1.084 520 E HN 0.500 nan 8.360 nan 0.000 0.455 521 I N -0.241 120.217 120.570 -0.187 0.000 3.269 521 I HA 0.063 4.233 4.170 0.000 0.000 0.287 521 I C 1.161 177.209 176.117 -0.115 0.000 1.152 521 I CA -0.229 61.008 61.300 -0.103 0.000 1.263 521 I CB 1.195 39.162 38.000 -0.056 0.000 1.439 521 I HN 0.141 nan 8.210 nan 0.000 0.637 522 S N 0.544 116.200 115.700 -0.073 0.000 2.517 522 S HA 0.214 4.685 4.470 0.000 0.000 0.214 522 S C 0.547 175.106 174.600 -0.068 0.000 0.991 522 S CA 0.233 58.391 58.200 -0.071 0.000 0.906 522 S CB -0.470 62.700 63.200 -0.050 0.000 0.789 522 S HN 1.059 nan 8.310 nan 0.000 0.513 523 S N 0.440 116.108 115.700 -0.055 0.000 2.586 523 S HA 0.648 5.118 4.470 0.000 0.000 0.277 523 S C -1.050 173.535 174.600 -0.025 0.000 1.131 523 S CA -0.382 57.787 58.200 -0.052 0.000 0.848 523 S CB 1.071 64.244 63.200 -0.044 0.000 1.091 523 S HN 0.667 nan 8.310 nan 0.000 0.453 524 S N 1.528 117.212 115.700 -0.025 0.000 2.661 524 S HA 0.896 5.366 4.470 0.000 0.000 0.285 524 S C -0.258 174.347 174.600 0.008 0.000 1.138 524 S CA -0.733 57.471 58.200 0.007 0.000 0.855 524 S CB 0.961 64.174 63.200 0.022 0.000 1.136 524 S HN 1.580 nan 8.310 nan 0.000 0.484 525 I N -2.075 118.507 120.570 0.020 0.000 3.436 525 I HA 0.769 4.939 4.170 0.000 0.000 0.300 525 I C 0.195 176.320 176.117 0.013 0.000 1.131 525 I CA -1.581 59.721 61.300 0.003 0.000 1.001 525 I CB 0.962 38.931 38.000 -0.051 0.000 1.305 525 I HN 0.945 nan 8.210 nan 0.000 0.494 526 C N 0.924 120.217 119.300 -0.012 0.000 2.665 526 C HA 0.607 5.067 4.460 0.000 0.000 0.416 526 C C 1.497 176.451 174.990 -0.060 0.000 1.305 526 C CA 0.410 59.408 59.018 -0.032 0.000 1.903 526 C CB -0.554 27.157 27.740 -0.049 0.000 2.704 526 C HN 1.546 nan 8.230 nan 0.000 0.629 527 G N 2.041 110.794 108.800 -0.078 0.000 2.258 527 G HA2 -0.164 3.796 3.960 0.000 0.000 0.233 527 G HA3 -0.164 3.796 3.960 0.000 0.000 0.233 527 G C -0.380 174.481 174.900 -0.065 0.000 1.006 527 G CA 0.433 45.479 45.100 -0.089 0.000 0.620 527 G HN 0.858 nan 8.290 nan 0.000 0.511 528 D N 1.514 121.895 120.400 -0.032 0.000 2.304 528 D HA 0.474 5.114 4.640 0.000 0.000 0.247 528 D C 0.499 176.792 176.300 -0.012 0.000 1.089 528 D CA 0.185 54.180 54.000 -0.008 0.000 0.910 528 D CB 0.716 41.527 40.800 0.019 0.000 1.199 528 D HN 0.299 nan 8.370 nan 0.000 0.426 529 Q N 1.354 121.153 119.800 -0.001 0.000 2.509 529 Q HA 0.317 4.657 4.340 0.000 0.000 0.230 529 Q C -0.068 175.955 176.000 0.037 0.000 1.089 529 Q CA -0.554 55.252 55.803 0.005 0.000 0.901 529 Q CB 1.169 29.909 28.738 0.002 0.000 1.208 529 Q HN 0.366 nan 8.270 nan 0.000 0.529 530 V N 0.182 120.124 119.914 0.047 0.000 3.177 530 V HA 0.694 4.814 4.120 0.000 0.000 0.319 530 V C -0.432 175.713 176.094 0.084 0.000 1.125 530 V CA -1.221 61.124 62.300 0.074 0.000 1.029 530 V CB 2.117 33.984 31.823 0.073 0.000 1.119 530 V HN 0.603 nan 8.190 nan 0.000 0.452 531 R N 1.494 122.067 120.500 0.122 0.000 2.473 531 R HA 0.701 5.041 4.340 0.000 0.000 0.303 531 R C -1.156 175.242 176.300 0.164 0.000 1.002 531 R CA -0.488 55.686 56.100 0.124 0.000 0.884 531 R CB 1.582 31.984 30.300 0.170 0.000 1.173 531 R HN 0.716 nan 8.270 nan 0.000 0.464 532 L N 1.630 122.912 121.223 0.098 0.000 2.376 532 L HA 0.663 5.003 4.340 0.000 0.000 0.267 532 L C 0.182 177.113 176.870 0.101 0.000 1.035 532 L CA -1.104 53.796 54.840 0.100 0.000 0.800 532 L CB 1.089 43.191 42.059 0.071 0.000 1.290 532 L HN 0.443 nan 8.230 nan 0.000 0.462 533 R N 0.494 121.052 120.500 0.097 0.000 2.604 533 R HA 0.741 5.081 4.340 0.000 0.000 0.281 533 R C -1.865 174.468 176.300 0.055 0.000 1.020 533 R CA -0.534 55.617 56.100 0.085 0.000 0.899 533 R CB 2.311 32.694 30.300 0.139 0.000 1.205 533 R HN 0.521 nan 8.270 nan 0.000 0.450 534 V N 0.398 120.337 119.914 0.041 0.000 3.114 534 V HA 0.699 4.819 4.120 0.000 0.000 0.308 534 V C -1.091 175.019 176.094 0.027 0.000 1.168 534 V CA -1.276 61.042 62.300 0.030 0.000 1.015 534 V CB 2.148 33.988 31.823 0.029 0.000 1.050 534 V HN 0.682 nan 8.190 nan 0.000 0.433 535 R N 1.632 122.144 120.500 0.021 0.000 2.346 535 R HA 0.888 5.228 4.340 0.000 0.000 0.311 535 R C 0.262 176.572 176.300 0.017 0.000 0.983 535 R CA 0.246 56.357 56.100 0.018 0.000 0.880 535 R CB 1.111 31.419 30.300 0.014 0.000 1.100 535 R HN 1.779 nan 8.270 nan 0.000 0.453 536 G N 1.352 110.162 108.800 0.017 0.000 2.326 536 G HA2 -0.150 3.810 3.960 0.000 0.000 0.413 536 G HA3 -0.150 3.810 3.960 0.000 0.000 0.413 536 G C -1.542 173.369 174.900 0.018 0.000 1.444 536 G CA -1.026 44.084 45.100 0.016 0.000 1.002 536 G HN 0.473 nan 8.290 nan 0.000 0.649 537 D N 0.693 121.103 120.400 0.017 0.000 2.380 537 D HA 0.308 4.948 4.640 0.000 0.000 0.270 537 D C 0.881 177.196 176.300 0.025 0.000 1.363 537 D CA 0.257 54.268 54.000 0.019 0.000 1.057 537 D CB 0.384 41.195 40.800 0.017 0.000 1.096 537 D HN 0.437 nan 8.370 nan 0.000 0.524 538 D N 0.924 121.338 120.400 0.023 0.000 2.722 538 D HA -0.035 4.605 4.640 0.000 0.000 0.239 538 D C 1.076 177.389 176.300 0.021 0.000 1.249 538 D CA -0.219 53.797 54.000 0.027 0.000 0.830 538 D CB -0.229 40.583 40.800 0.021 0.000 1.025 538 D HN 0.210 nan 8.370 nan 0.000 0.486 539 S N -0.323 115.390 115.700 0.022 0.000 2.406 539 S HA -0.134 4.336 4.470 0.000 0.000 0.228 539 S C 1.144 175.756 174.600 0.020 0.000 1.020 539 S CA 0.591 58.801 58.200 0.017 0.000 0.965 539 S CB -0.028 63.182 63.200 0.017 0.000 0.798 539 S HN 0.173 nan 8.310 nan 0.000 0.488 540 D N 1.003 121.427 120.400 0.040 0.000 2.369 540 D HA 0.246 4.886 4.640 0.000 0.000 0.211 540 D C -0.070 176.278 176.300 0.081 0.000 1.077 540 D CA 0.072 54.111 54.000 0.064 0.000 0.842 540 D CB 0.592 41.448 40.800 0.093 0.000 0.947 540 D HN 0.241 nan 8.370 nan 0.000 0.509 541 V N 2.141 122.088 119.914 0.055 0.000 2.715 541 V HA 0.082 4.202 4.120 0.000 0.000 0.299 541 V C 0.343 176.364 176.094 -0.122 0.000 1.054 541 V CA 0.352 62.676 62.300 0.041 0.000 1.077 541 V CB 1.118 32.970 31.823 0.049 0.000 0.972 541 V HN 0.199 nan 8.190 nan 0.000 0.484 542 Q N 2.039 121.644 119.800 -0.325 0.000 2.534 542 Q HA 0.565 4.905 4.340 0.000 0.000 0.290 542 Q C -0.507 175.290 176.000 -0.339 0.000 0.991 542 Q CA -0.950 54.628 55.803 -0.375 0.000 0.783 542 Q CB 1.698 30.135 28.738 -0.502 0.000 1.470 542 Q HN 0.671 nan 8.270 nan 0.000 0.406 543 T N -1.697 112.740 114.554 -0.194 0.000 2.856 543 T HA 0.471 4.821 4.350 0.000 0.000 0.306 543 T C 1.132 175.777 174.700 -0.092 0.000 1.062 543 T CA 0.919 62.963 62.100 -0.094 0.000 1.083 543 T CB 0.607 69.451 68.868 -0.040 0.000 0.984 543 T HN 1.539 nan 8.240 nan 0.000 0.542 544 G N 1.065 109.890 108.800 0.041 0.000 2.399 544 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 544 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 544 G C 0.286 175.376 174.900 0.317 0.000 1.096 544 G CA 0.010 45.185 45.100 0.124 0.000 0.650 544 G HN 0.886 nan 8.290 nan 0.000 0.512 545 Y N 0.504 120.835 120.300 0.052 0.000 2.459 545 Y HA 0.360 4.910 4.550 0.000 0.000 0.349 545 Y C 0.836 176.746 175.900 0.017 0.000 1.266 545 Y CA -0.195 57.926 58.100 0.036 0.000 1.483 545 Y CB 0.876 39.341 38.460 0.008 0.000 1.362 545 Y HN 0.082 nan 8.280 nan 0.000 0.628 546 V N 3.987 123.966 119.914 0.108 0.000 2.444 546 V HA 0.203 4.323 4.120 0.000 0.000 0.294 546 V C -0.205 175.849 176.094 -0.066 0.000 1.022 546 V CA -0.880 61.396 62.300 -0.040 0.000 0.850 546 V CB 1.390 33.126 31.823 -0.144 0.000 0.992 546 V HN 0.526 nan 8.190 nan 0.000 0.426 547 L N 4.283 125.456 121.223 -0.083 0.000 2.410 547 L HA 0.537 4.878 4.340 0.000 0.000 0.273 547 L C 0.480 177.241 176.870 -0.182 0.000 1.152 547 L CA 0.720 55.532 54.840 -0.046 0.000 0.855 547 L CB 1.119 43.212 42.059 0.057 0.000 1.129 547 L HN 0.783 nan 8.230 nan 0.000 0.463 548 T N 0.977 115.531 114.554 -0.001 0.000 2.762 548 T HA 0.252 4.602 4.350 0.000 0.000 0.301 548 T C -0.624 174.189 174.700 0.189 0.000 1.299 548 T CA -0.474 61.625 62.100 -0.002 0.000 1.005 548 T CB 1.881 70.690 68.868 -0.099 0.000 1.377 548 T HN 0.615 nan 8.240 nan 0.000 0.504 549 S N 0.520 116.320 115.700 0.166 0.000 2.562 549 S HA 0.194 4.664 4.470 0.000 0.000 0.281 549 S C 1.625 176.255 174.600 0.050 0.000 1.333 549 S CA 0.669 58.942 58.200 0.121 0.000 1.052 549 S CB 0.565 63.823 63.200 0.096 0.000 0.884 549 S HN 0.963 nan 8.310 nan 0.000 0.506 550 T N 1.814 116.388 114.554 0.033 0.000 3.085 550 T HA 0.115 4.465 4.350 0.000 0.000 0.263 550 T C 1.295 175.995 174.700 -0.000 0.000 1.127 550 T CA 0.280 62.386 62.100 0.009 0.000 1.103 550 T CB -0.079 68.792 68.868 0.004 0.000 0.921 550 T HN 0.567 nan 8.240 nan 0.000 0.510 551 K N 1.813 122.217 120.400 0.005 0.000 2.108 551 K HA 0.197 4.518 4.320 0.000 0.000 0.204 551 K C 0.529 177.128 176.600 -0.001 0.000 1.036 551 K CA 0.560 56.847 56.287 0.001 0.000 0.965 551 K CB -0.079 32.424 32.500 0.006 0.000 0.804 551 K HN 0.318 nan 8.250 nan 0.000 0.454 552 N N 2.776 121.481 118.700 0.008 0.000 2.976 552 N HA 0.224 4.964 4.740 0.000 0.000 0.255 552 N C -2.605 172.905 175.510 -0.000 0.000 1.312 552 N CA -1.080 51.976 53.050 0.010 0.000 0.897 552 N CB 1.429 39.937 38.487 0.034 0.000 1.184 552 N HN 0.089 nan 8.380 nan 0.000 0.497 553 P HA -0.011 nan 4.420 nan 0.000 0.272 553 P C 0.669 177.946 177.300 -0.037 0.000 1.230 553 P CA -0.243 62.831 63.100 -0.043 0.000 0.788 553 P CB 1.226 32.890 31.700 -0.060 0.000 0.949 554 V N 3.147 123.017 119.914 -0.073 0.000 3.209 554 V HA -0.070 4.050 4.120 0.000 0.000 0.305 554 V C 0.683 176.798 176.094 0.035 0.000 1.127 554 V CA 0.279 62.545 62.300 -0.057 0.000 1.235 554 V CB -0.477 31.246 31.823 -0.168 0.000 0.987 554 V HN 0.475 nan 8.190 nan 0.000 0.499 555 H N 3.425 122.430 119.070 -0.108 0.000 2.547 555 H HA 0.625 5.181 4.556 0.000 0.000 0.362 555 H C 0.063 175.344 175.328 -0.080 0.000 1.181 555 H CA -0.139 55.865 56.048 -0.072 0.000 1.376 555 H CB 1.473 31.209 29.762 -0.043 0.000 1.488 555 H HN 0.898 nan 8.280 nan 0.000 0.583 556 A N 1.636 124.471 122.820 0.026 0.000 2.449 556 A HA 0.535 4.855 4.320 0.000 0.000 0.302 556 A C -0.459 177.129 177.584 0.008 0.000 1.048 556 A CA -0.493 51.536 52.037 -0.013 0.000 0.708 556 A CB 2.404 21.364 19.000 -0.068 0.000 1.274 556 A HN 0.624 nan 8.150 nan 0.000 0.410 557 T N -0.909 113.655 114.554 0.016 0.000 2.754 557 T HA 0.637 4.987 4.350 0.000 0.000 0.296 557 T C 0.705 175.455 174.700 0.083 0.000 1.205 557 T CA 0.562 62.698 62.100 0.059 0.000 1.009 557 T CB 1.379 70.314 68.868 0.112 0.000 1.368 557 T HN 1.285 nan 8.240 nan 0.000 0.509 558 T N -0.679 113.943 114.554 0.114 0.000 2.975 558 T HA 0.455 4.805 4.350 0.000 0.000 0.261 558 T C 0.446 175.238 174.700 0.153 0.000 0.984 558 T CA -0.254 61.919 62.100 0.121 0.000 0.911 558 T CB 0.217 69.117 68.868 0.053 0.000 1.127 558 T HN 0.440 nan 8.240 nan 0.000 0.514 559 R N 0.970 121.574 120.500 0.174 0.000 2.575 559 R HA 0.717 5.057 4.340 0.000 0.000 0.293 559 R C -1.522 174.913 176.300 0.225 0.000 0.983 559 R CA -0.832 55.319 56.100 0.085 0.000 0.887 559 R CB 1.729 32.042 30.300 0.022 0.000 1.184 559 R HN 0.409 nan 8.270 nan 0.000 0.445 560 F N -0.229 119.729 119.950 0.013 0.000 2.741 560 F HA 0.642 5.169 4.527 0.000 0.000 0.313 560 F C -1.251 174.578 175.800 0.048 0.000 1.153 560 F CA -1.444 56.574 58.000 0.030 0.000 0.931 560 F CB 0.936 39.952 39.000 0.026 0.000 1.335 560 F HN 0.185 nan 8.300 nan 0.000 0.460 561 I N 1.625 122.337 120.570 0.238 0.000 2.676 561 I HA 0.876 5.046 4.170 0.000 0.000 0.309 561 I C -0.312 175.994 176.117 0.314 0.000 0.990 561 I CA -1.175 60.219 61.300 0.157 0.000 1.168 561 I CB 1.785 39.852 38.000 0.112 0.000 1.343 561 I HN 0.989 nan 8.210 nan 0.000 0.482 562 A N 3.464 126.435 122.820 0.252 0.000 2.573 562 A HA 0.374 4.694 4.320 0.000 0.000 0.299 562 A C -1.283 176.431 177.584 0.215 0.000 1.060 562 A CA -0.717 51.527 52.037 0.345 0.000 0.736 562 A CB 1.120 20.535 19.000 0.691 0.000 1.280 562 A HN 0.668 nan 8.150 nan 0.000 0.401 563 Q N 1.296 121.156 119.800 0.100 0.000 2.304 563 Q HA 0.595 4.935 4.340 0.000 0.000 0.260 563 Q C -0.478 175.501 176.000 -0.034 0.000 0.965 563 Q CA 0.377 56.178 55.803 -0.003 0.000 0.898 563 Q CB 1.091 29.770 28.738 -0.099 0.000 1.196 563 Q HN 0.647 nan 8.270 nan 0.000 0.402 564 I N 0.335 120.901 120.570 -0.008 0.000 3.042 564 I HA 0.770 4.940 4.170 0.000 0.000 0.310 564 I C -0.891 175.192 176.117 -0.056 0.000 1.117 564 I CA -1.305 59.996 61.300 0.001 0.000 1.003 564 I CB 2.246 40.356 38.000 0.184 0.000 1.228 564 I HN 0.556 nan 8.210 nan 0.000 0.443 565 A N 3.594 126.380 122.820 -0.056 0.000 2.476 565 A HA 0.696 5.016 4.320 0.000 0.000 0.280 565 A C -1.102 176.466 177.584 -0.027 0.000 1.081 565 A CA -0.341 51.656 52.037 -0.066 0.000 0.753 565 A CB 0.679 19.610 19.000 -0.115 0.000 1.248 565 A HN 0.439 nan 8.150 nan 0.000 0.424 566 I N 2.468 123.026 120.570 -0.020 0.000 2.575 566 I HA 0.216 4.386 4.170 0.000 0.000 0.285 566 I C 1.193 177.307 176.117 -0.006 0.000 1.085 566 I CA 0.178 61.476 61.300 -0.003 0.000 1.403 566 I CB 0.905 38.893 38.000 -0.020 0.000 1.409 566 I HN 0.729 nan 8.210 nan 0.000 0.557 567 L N 3.702 124.932 121.223 0.011 0.000 2.362 567 L HA 0.176 4.516 4.340 0.000 0.000 0.204 567 L C 0.370 177.250 176.870 0.016 0.000 1.060 567 L CA 0.361 55.208 54.840 0.012 0.000 0.827 567 L CB -0.126 41.946 42.059 0.023 0.000 1.027 567 L HN 0.731 nan 8.230 nan 0.000 0.474 568 E N -0.336 119.879 120.200 0.025 0.000 2.969 568 E HA 0.133 4.483 4.350 0.000 0.000 0.120 568 E C -0.350 176.273 176.600 0.039 0.000 0.851 568 E CA -0.419 55.998 56.400 0.029 0.000 1.477 568 E CB -1.400 28.318 29.700 0.030 0.000 0.952 568 E HN 0.185 nan 8.360 nan 0.000 0.388 569 L N -0.675 120.570 121.223 0.037 0.000 2.452 569 L HA 0.555 4.895 4.340 0.000 0.000 0.267 569 L C -1.487 175.413 176.870 0.050 0.000 1.188 569 L CA -1.031 53.840 54.840 0.052 0.000 0.821 569 L CB 0.199 42.269 42.059 0.019 0.000 1.102 569 L HN -0.245 nan 8.230 nan 0.000 0.470 570 P HA -0.162 nan 4.420 nan 0.000 0.221 570 P C -0.172 177.159 177.300 0.051 0.000 1.141 570 P CA 1.497 64.634 63.100 0.061 0.000 0.794 570 P CB -0.172 31.576 31.700 0.079 0.000 0.764 571 S N -1.169 114.560 115.700 0.049 0.000 3.392 571 S HA -0.068 4.402 4.470 0.000 0.000 0.693 571 S C -0.471 174.178 174.600 0.081 0.000 0.620 571 S CA -0.057 58.182 58.200 0.066 0.000 1.452 571 S CB -1.527 61.722 63.200 0.083 0.000 0.988 571 S HN 0.088 nan 8.310 nan 0.000 0.932 572 I N 3.584 124.217 120.570 0.105 0.000 2.581 572 I HA 0.381 4.551 4.170 0.000 0.000 0.312 572 I C -0.978 175.199 176.117 0.100 0.000 2.084 572 I CA -0.717 60.602 61.300 0.033 0.000 0.936 572 I CB 0.686 38.620 38.000 -0.110 0.000 1.527 572 I HN 0.955 nan 8.210 nan 0.000 0.666 573 L N 1.179 122.414 121.223 0.020 0.000 3.157 573 L HA -0.184 4.156 4.340 0.000 0.000 0.475 573 L C 0.655 177.590 176.870 0.109 0.000 1.004 573 L CA 1.176 56.059 54.840 0.072 0.000 1.012 573 L CB -1.574 40.516 42.059 0.051 0.000 0.428 573 L HN 0.934 nan 8.230 nan 0.000 0.752 574 T N 2.873 117.481 114.554 0.089 0.000 2.766 574 T HA 0.551 4.901 4.350 0.000 0.000 0.295 574 T C 0.906 175.642 174.700 0.060 0.000 1.024 574 T CA 0.659 62.772 62.100 0.021 0.000 1.018 574 T CB 0.404 69.278 68.868 0.010 0.000 1.002 574 T HN 1.099 nan 8.240 nan 0.000 0.532 575 T N 1.203 115.790 114.554 0.055 0.000 0.541 575 T HA -0.132 4.218 4.350 0.000 0.000 0.774 575 T C 1.278 176.121 174.700 0.238 0.000 0.992 575 T CA 1.027 63.214 62.100 0.145 0.000 4.077 575 T CB -1.875 67.042 68.868 0.082 0.000 2.303 575 T HN 2.157 nan 8.240 nan 0.000 0.398 576 G N 0.368 109.274 108.800 0.177 0.000 2.702 576 G HA2 -0.336 3.624 3.960 0.000 0.000 0.342 576 G HA3 -0.336 3.624 3.960 0.000 0.000 0.342 576 G C 0.345 175.397 174.900 0.252 0.000 1.258 576 G CA 1.262 46.458 45.100 0.160 0.000 0.990 576 G HN 2.352 nan 8.290 nan 0.000 0.548 577 Y N 1.311 121.697 120.300 0.144 0.000 2.617 577 Y HA -0.043 4.507 4.550 0.000 0.000 0.129 577 Y C 0.896 176.800 175.900 0.007 0.000 1.728 577 Y CA 0.757 58.941 58.100 0.141 0.000 1.326 577 Y CB -0.603 38.058 38.460 0.335 0.000 1.961 577 Y HN 1.401 nan 8.280 nan 0.000 0.273 578 S N 5.720 121.127 115.700 -0.488 0.000 2.454 578 S HA 0.843 5.313 4.470 0.000 0.000 0.306 578 S C 0.077 174.379 174.600 -0.497 0.000 1.100 578 S CA -0.398 57.578 58.200 -0.374 0.000 1.087 578 S CB 1.627 64.693 63.200 -0.224 0.000 1.019 578 S HN 1.112 nan 8.310 nan 0.000 0.480 579 C N 0.684 119.808 119.300 -0.293 0.000 3.567 579 C HA 0.916 5.376 4.460 0.000 0.000 0.347 579 C C -0.671 174.242 174.990 -0.128 0.000 3.858 579 C CA -0.796 58.119 59.018 -0.171 0.000 1.476 579 C CB 0.216 27.967 27.740 0.018 0.000 4.351 579 C HN 0.647 nan 8.230 nan 0.000 0.518 580 V N 1.784 121.644 119.914 -0.090 0.000 2.409 580 V HA 0.411 4.532 4.120 0.000 0.000 0.290 580 V C -0.102 175.836 176.094 -0.259 0.000 1.017 580 V CA -0.012 62.176 62.300 -0.187 0.000 0.841 580 V CB 1.144 32.870 31.823 -0.162 0.000 1.003 580 V HN 0.868 nan 8.190 nan 0.000 0.426 581 M N 4.640 124.069 119.600 -0.286 0.000 2.241 581 M HA 0.434 4.914 4.480 0.000 0.000 0.335 581 M C -0.831 175.181 176.300 -0.480 0.000 1.122 581 M CA 0.077 55.235 55.300 -0.237 0.000 1.164 581 M CB 0.549 33.008 32.600 -0.235 0.000 1.459 581 M HN 0.661 nan 8.290 nan 0.000 0.461 582 H N 5.816 124.894 119.070 0.013 0.000 3.018 582 H HA 0.321 4.877 4.556 0.000 0.000 0.334 582 H C -0.165 175.148 175.328 -0.025 0.000 0.983 582 H CA -0.298 55.730 56.048 -0.034 0.000 1.363 582 H CB 1.112 30.872 29.762 -0.002 0.000 1.668 582 H HN 0.728 nan 8.280 nan 0.000 0.513 583 I N 1.217 121.719 120.570 -0.113 0.000 3.790 583 I HA -0.021 4.149 4.170 0.000 0.000 0.305 583 I C 1.383 177.354 176.117 -0.243 0.000 1.253 583 I CA 0.342 61.563 61.300 -0.132 0.000 1.355 583 I CB 0.304 38.178 38.000 -0.211 0.000 1.137 583 I HN 0.632 nan 8.210 nan 0.000 0.435 584 H N -1.888 117.106 119.070 -0.127 0.000 2.984 584 H HA 0.107 4.663 4.556 0.000 0.000 0.206 584 H C 0.913 176.233 175.328 -0.015 0.000 1.063 584 H CA 1.034 56.918 56.048 -0.273 0.000 0.955 584 H CB 0.648 30.244 29.762 -0.276 0.000 1.068 584 H HN 0.126 nan 8.280 nan 0.000 0.673 585 T N -0.714 113.823 114.554 -0.028 0.000 5.063 585 T HA 0.098 4.448 4.350 0.000 0.000 0.304 585 T C 1.392 176.098 174.700 0.011 0.000 1.004 585 T CA 0.845 62.991 62.100 0.078 0.000 0.503 585 T CB -1.196 67.781 68.868 0.182 0.000 0.746 585 T HN 0.411 nan 8.240 nan 0.000 0.503 586 A N 1.197 123.927 122.820 -0.149 0.000 1.855 586 A HA 0.517 4.837 4.320 0.000 0.000 0.215 586 A C 1.075 178.615 177.584 -0.074 0.000 1.191 586 A CA 1.503 53.475 52.037 -0.109 0.000 0.613 586 A CB -0.706 18.156 19.000 -0.230 0.000 0.829 586 A HN 1.391 nan 8.150 nan 0.000 0.442 587 V N -0.078 119.771 119.914 -0.108 0.000 4.190 587 V HA -0.118 4.002 4.120 0.000 0.000 0.437 587 V C -0.630 175.360 176.094 -0.173 0.000 0.680 587 V CA 1.093 63.295 62.300 -0.163 0.000 1.799 587 V CB -1.662 30.148 31.823 -0.022 0.000 2.188 587 V HN 0.837 nan 8.190 nan 0.000 0.488 588 E N 2.859 122.917 120.200 -0.235 0.000 2.290 588 E HA 0.589 4.940 4.350 0.000 0.000 0.274 588 E C -0.397 176.104 176.600 -0.165 0.000 0.889 588 E CA -0.878 55.430 56.400 -0.154 0.000 0.760 588 E CB 1.742 31.377 29.700 -0.109 0.000 1.206 588 E HN 0.763 nan 8.360 nan 0.000 0.419 589 E N 2.822 122.947 120.200 -0.124 0.000 2.498 589 E HA 0.205 4.555 4.350 0.000 0.000 0.252 589 E C -1.267 175.263 176.600 -0.118 0.000 1.025 589 E CA 0.119 56.447 56.400 -0.120 0.000 0.938 589 E CB 0.313 29.957 29.700 -0.093 0.000 0.947 589 E HN 0.221 nan 8.360 nan 0.000 0.478 590 V N 3.982 123.806 119.914 -0.149 0.000 2.769 590 V HA 0.678 4.798 4.120 0.000 0.000 0.312 590 V C -0.958 175.013 176.094 -0.206 0.000 1.061 590 V CA -0.297 61.905 62.300 -0.164 0.000 0.931 590 V CB 2.212 33.920 31.823 -0.191 0.000 1.010 590 V HN 0.740 nan 8.190 nan 0.000 0.433 591 S N 4.549 120.130 115.700 -0.198 0.000 2.538 591 S HA 0.680 5.150 4.470 0.000 0.000 0.288 591 S C -0.896 173.617 174.600 -0.145 0.000 1.108 591 S CA -0.513 57.587 58.200 -0.166 0.000 0.971 591 S CB 0.894 64.047 63.200 -0.078 0.000 1.041 591 S HN 0.500 nan 8.310 nan 0.000 0.483 592 F N 2.453 122.419 119.950 0.026 0.000 2.589 592 F HA 0.426 4.953 4.527 0.000 0.000 0.352 592 F C 1.357 177.142 175.800 -0.024 0.000 1.168 592 F CA 0.429 58.429 58.000 0.001 0.000 1.353 592 F CB 0.768 39.801 39.000 0.055 0.000 1.116 592 F HN 0.741 nan 8.300 nan 0.000 0.608 593 A N 2.659 125.588 122.820 0.181 0.000 2.639 593 A HA 0.387 4.707 4.320 0.000 0.000 0.221 593 A C 0.074 177.682 177.584 0.039 0.000 0.879 593 A CA -0.301 51.777 52.037 0.069 0.000 1.189 593 A CB -0.082 18.921 19.000 0.005 0.000 1.231 593 A HN 0.696 nan 8.150 nan 0.000 0.457 594 K N 0.457 120.882 120.400 0.043 0.000 1.911 594 K HA -0.009 4.311 4.320 0.000 0.000 0.431 594 K C -1.571 175.022 176.600 -0.012 0.000 1.827 594 K CA -0.401 55.892 56.287 0.009 0.000 0.818 594 K CB -0.853 31.653 32.500 0.009 0.000 1.680 594 K HN 0.174 nan 8.250 nan 0.000 0.343 595 L N 4.241 125.427 121.223 -0.061 0.000 2.827 595 L HA -0.050 4.290 4.340 0.000 0.000 0.280 595 L C 1.428 178.257 176.870 -0.068 0.000 1.122 595 L CA 0.723 55.495 54.840 -0.112 0.000 1.044 595 L CB -0.013 41.938 42.059 -0.179 0.000 1.402 595 L HN 0.641 nan 8.230 nan 0.000 0.467 596 L N 2.356 123.574 121.223 -0.008 0.000 2.121 596 L HA 0.079 4.419 4.340 0.000 0.000 0.200 596 L C 0.109 176.955 176.870 -0.040 0.000 1.077 596 L CA 0.540 55.408 54.840 0.046 0.000 0.766 596 L CB 0.214 42.396 42.059 0.204 0.000 0.931 596 L HN 0.621 nan 8.230 nan 0.000 0.452 597 H N -1.254 117.779 119.070 -0.061 0.000 2.821 597 H HA 0.402 4.959 4.556 0.000 0.000 0.373 597 H C -0.812 174.464 175.328 -0.087 0.000 1.165 597 H CA -0.692 55.317 56.048 -0.065 0.000 1.154 597 H CB 1.755 31.489 29.762 -0.047 0.000 1.765 597 H HN -0.108 nan 8.280 nan 0.000 0.549 598 K N 0.999 121.404 120.400 0.008 0.000 2.399 598 K HA 0.713 5.033 4.320 0.000 0.000 0.247 598 K C -0.984 175.606 176.600 -0.017 0.000 1.036 598 K CA -0.474 55.785 56.287 -0.046 0.000 0.977 598 K CB 0.836 33.278 32.500 -0.097 0.000 1.272 598 K HN 0.463 nan 8.250 nan 0.000 0.501 599 L N -0.127 121.068 121.223 -0.047 0.000 2.720 599 L HA 0.422 4.762 4.340 0.000 0.000 0.261 599 L C -1.602 175.237 176.870 -0.052 0.000 1.046 599 L CA -0.908 53.906 54.840 -0.043 0.000 0.886 599 L CB 2.353 44.381 42.059 -0.051 0.000 1.493 599 L HN 0.844 nan 8.230 nan 0.000 0.407 600 D N 0.498 120.871 120.400 -0.045 0.000 2.722 600 D HA 0.182 4.822 4.640 0.000 0.000 0.231 600 D C -0.147 176.131 176.300 -0.036 0.000 1.218 600 D CA -0.398 53.576 54.000 -0.043 0.000 0.753 600 D CB 2.136 42.911 40.800 -0.041 0.000 1.471 600 D HN 0.577 nan 8.370 nan 0.000 0.455 601 K N -0.266 120.114 120.400 -0.034 0.000 4.362 601 K HA -0.307 4.013 4.320 0.000 0.000 0.360 601 K C 0.788 177.372 176.600 -0.026 0.000 0.683 601 K CA 2.754 59.025 56.287 -0.028 0.000 1.248 601 K CB -1.534 30.953 32.500 -0.022 0.000 0.915 601 K HN 0.549 nan 8.250 nan 0.000 0.740 602 T N 2.255 116.796 114.554 -0.021 0.000 3.281 602 T HA 0.146 4.496 4.350 0.000 0.000 0.359 602 T C -0.380 174.308 174.700 -0.021 0.000 1.459 602 T CA -0.472 61.617 62.100 -0.018 0.000 1.114 602 T CB -0.373 68.489 68.868 -0.011 0.000 1.162 602 T HN 0.219 nan 8.240 nan 0.000 0.665 603 N N 4.962 123.645 118.700 -0.029 0.000 1.830 603 N HA -0.125 4.615 4.740 0.000 0.000 0.306 603 N C 1.119 176.615 175.510 -0.024 0.000 1.266 603 N CA 0.301 53.331 53.050 -0.034 0.000 0.920 603 N CB 0.226 38.687 38.487 -0.042 0.000 1.234 603 N HN 0.613 nan 8.380 nan 0.000 0.498 604 R N 2.623 123.113 120.500 -0.018 0.000 2.041 604 R HA 0.086 4.426 4.340 0.000 0.000 0.221 604 R C 1.282 177.581 176.300 -0.002 0.000 1.196 604 R CA 1.239 57.334 56.100 -0.008 0.000 0.969 604 R CB -0.026 30.272 30.300 -0.003 0.000 0.858 604 R HN 0.749 nan 8.270 nan 0.000 0.444 605 K N -2.385 118.025 120.400 0.017 0.000 6.492 605 K HA 0.020 4.340 4.320 0.000 0.000 0.698 605 K C -0.981 175.709 176.600 0.151 0.000 1.107 605 K CA -0.233 56.093 56.287 0.064 0.000 1.068 605 K CB -0.374 32.163 32.500 0.062 0.000 1.867 605 K HN 0.103 nan 8.250 nan 0.000 0.971 606 S N -0.840 115.018 115.700 0.263 0.000 2.604 606 S HA 0.357 4.827 4.470 0.000 0.000 0.296 606 S C -1.190 173.389 174.600 -0.035 0.000 1.097 606 S CA -0.679 57.561 58.200 0.066 0.000 0.883 606 S CB 1.718 64.899 63.200 -0.031 0.000 1.081 606 S HN 0.510 nan 8.310 nan 0.000 0.448 607 K N 1.531 121.891 120.400 -0.067 0.000 2.335 607 K HA 0.242 4.562 4.320 0.000 0.000 0.195 607 K C 0.136 176.664 176.600 -0.120 0.000 1.058 607 K CA 0.325 56.565 56.287 -0.079 0.000 0.988 607 K CB 0.093 32.571 32.500 -0.037 0.000 0.880 607 K HN 0.353 nan 8.250 nan 0.000 0.513 608 K N 2.188 122.512 120.400 -0.126 0.000 2.423 608 K HA 0.240 4.560 4.320 0.000 0.000 0.234 608 K C -2.798 173.707 176.600 -0.159 0.000 1.051 608 K CA -2.566 53.648 56.287 -0.122 0.000 1.021 608 K CB 0.913 33.361 32.500 -0.087 0.000 1.474 608 K HN -0.239 nan 8.250 nan 0.000 0.474 609 P HA -0.020 nan 4.420 nan 0.000 0.253 609 P C -2.385 174.829 177.300 -0.143 0.000 1.159 609 P CA -0.517 62.463 63.100 -0.200 0.000 0.779 609 P CB -0.104 31.487 31.700 -0.181 0.000 0.745 610 P HA 0.084 nan 4.420 nan 0.000 0.269 610 P C 0.765 178.003 177.300 -0.103 0.000 1.217 610 P CA 0.320 63.317 63.100 -0.172 0.000 0.783 610 P CB 0.418 31.960 31.700 -0.264 0.000 0.898 611 M N 0.813 120.397 119.600 -0.026 0.000 2.495 611 M HA 0.216 4.696 4.480 0.000 0.000 0.237 611 M C -0.038 176.396 176.300 0.224 0.000 1.131 611 M CA 0.657 56.016 55.300 0.097 0.000 1.032 611 M CB -0.244 32.455 32.600 0.166 0.000 1.513 611 M HN 0.384 nan 8.290 nan 0.000 0.488 612 F N -2.425 117.463 119.950 -0.103 0.000 2.900 612 F HA 0.781 5.308 4.527 0.000 0.000 0.321 612 F C -1.795 173.918 175.800 -0.144 0.000 1.160 612 F CA -1.676 56.248 58.000 -0.125 0.000 0.890 612 F CB 0.338 39.288 39.000 -0.084 0.000 1.334 612 F HN -0.253 nan 8.300 nan 0.000 0.459 613 A N 0.468 123.185 122.820 -0.172 0.000 2.347 613 A HA 0.940 5.260 4.320 0.000 0.000 0.301 613 A C -0.751 176.789 177.584 -0.074 0.000 1.163 613 A CA -0.315 51.563 52.037 -0.266 0.000 0.860 613 A CB 1.599 20.450 19.000 -0.248 0.000 1.367 613 A HN 1.300 nan 8.150 nan 0.000 0.461 614 T N -0.816 113.681 114.554 -0.095 0.000 2.792 614 T HA 0.382 4.732 4.350 0.000 0.000 0.303 614 T C -0.945 173.738 174.700 -0.028 0.000 1.310 614 T CA -0.676 61.423 62.100 -0.003 0.000 1.007 614 T CB 1.088 69.983 68.868 0.045 0.000 1.335 614 T HN 0.813 nan 8.240 nan 0.000 0.504 615 K N 0.566 120.964 120.400 -0.004 0.000 2.527 615 K HA 0.272 4.592 4.320 0.000 0.000 0.278 615 K C 1.185 177.772 176.600 -0.022 0.000 0.981 615 K CA 1.578 57.860 56.287 -0.008 0.000 1.009 615 K CB -0.380 32.123 32.500 0.006 0.000 0.895 615 K HN 1.124 nan 8.250 nan 0.000 0.493 616 G N 3.146 111.930 108.800 -0.026 0.000 2.168 616 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 616 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 616 G C -0.060 174.809 174.900 -0.051 0.000 0.997 616 G CA 0.681 45.760 45.100 -0.034 0.000 0.708 616 G HN 0.596 nan 8.290 nan 0.000 0.520 617 M N 0.117 119.679 119.600 -0.063 0.000 2.181 617 M HA 0.597 5.077 4.480 0.000 0.000 0.323 617 M C -0.629 175.620 176.300 -0.084 0.000 1.004 617 M CA -0.753 54.495 55.300 -0.086 0.000 0.941 617 M CB 0.854 33.382 32.600 -0.120 0.000 1.579 617 M HN 0.031 nan 8.290 nan 0.000 0.427 618 K N 5.907 126.257 120.400 -0.084 0.000 2.185 618 K HA 0.653 4.973 4.320 0.000 0.000 0.269 618 K C -0.565 175.987 176.600 -0.080 0.000 0.987 618 K CA -0.422 55.816 56.287 -0.082 0.000 0.865 618 K CB 1.213 33.658 32.500 -0.092 0.000 1.090 618 K HN 0.570 nan 8.250 nan 0.000 0.450 619 I N 0.120 120.650 120.570 -0.068 0.000 3.343 619 I HA 0.592 4.763 4.170 0.000 0.000 0.315 619 I C -0.724 175.384 176.117 -0.015 0.000 1.153 619 I CA -1.333 59.932 61.300 -0.058 0.000 0.952 619 I CB 1.601 39.535 38.000 -0.111 0.000 1.287 619 I HN 0.692 nan 8.210 nan 0.000 0.472 620 I N 0.362 120.937 120.570 0.008 0.000 2.608 620 I HA 0.958 5.128 4.170 0.000 0.000 0.295 620 I C -0.939 175.209 176.117 0.051 0.000 1.049 620 I CA -0.464 60.862 61.300 0.044 0.000 1.063 620 I CB 2.003 40.017 38.000 0.023 0.000 1.248 620 I HN 0.992 nan 8.210 nan 0.000 0.424 621 A N 4.183 127.051 122.820 0.079 0.000 2.605 621 A HA 0.457 4.778 4.320 0.000 0.000 0.294 621 A C -1.285 176.326 177.584 0.045 0.000 1.062 621 A CA -0.722 51.352 52.037 0.062 0.000 0.682 621 A CB 1.456 20.481 19.000 0.042 0.000 1.278 621 A HN 0.801 nan 8.150 nan 0.000 0.410 622 E N 0.913 121.116 120.200 0.005 0.000 2.217 622 E HA 0.349 4.699 4.350 0.000 0.000 0.279 622 E C -0.865 175.639 176.600 -0.160 0.000 1.068 622 E CA -0.029 56.317 56.400 -0.089 0.000 0.882 622 E CB 0.569 30.237 29.700 -0.052 0.000 1.039 622 E HN 0.408 nan 8.360 nan 0.000 0.418 623 L N 2.798 123.734 121.223 -0.477 0.000 2.400 623 L HA 0.399 4.739 4.340 0.000 0.000 0.264 623 L C 0.126 176.653 176.870 -0.572 0.000 1.061 623 L CA -0.038 54.461 54.840 -0.568 0.000 0.799 623 L CB 1.114 42.677 42.059 -0.827 0.000 1.240 623 L HN 0.495 nan 8.230 nan 0.000 0.461 624 E N -0.963 119.036 120.200 -0.335 0.000 2.343 624 E HA 0.611 4.961 4.350 0.000 0.000 0.278 624 E C -1.778 174.772 176.600 -0.084 0.000 0.910 624 E CA -0.567 55.737 56.400 -0.160 0.000 0.757 624 E CB 1.862 31.504 29.700 -0.096 0.000 1.218 624 E HN 0.654 nan 8.360 nan 0.000 0.435 625 T N 0.854 115.399 114.554 -0.014 0.000 2.916 625 T HA 0.229 4.579 4.350 0.000 0.000 0.298 625 T C 0.627 175.325 174.700 -0.004 0.000 1.031 625 T CA -0.899 61.198 62.100 -0.005 0.000 0.993 625 T CB 1.791 70.679 68.868 0.033 0.000 1.045 625 T HN 0.302 nan 8.240 nan 0.000 0.454 626 Q N 1.656 121.447 119.800 -0.015 0.000 2.084 626 Q HA 0.018 4.358 4.340 0.000 0.000 0.202 626 Q C 1.286 177.285 176.000 -0.001 0.000 0.978 626 Q CA 1.522 57.319 55.803 -0.010 0.000 0.844 626 Q CB -0.595 28.134 28.738 -0.015 0.000 0.898 626 Q HN 0.952 nan 8.270 nan 0.000 0.426 627 T N -0.008 114.548 114.554 0.002 0.000 2.907 627 T HA 0.504 4.854 4.350 0.000 0.000 0.284 627 T C -2.624 172.081 174.700 0.010 0.000 1.004 627 T CA -2.185 59.921 62.100 0.010 0.000 1.063 627 T CB 1.600 70.483 68.868 0.024 0.000 0.992 627 T HN -0.149 nan 8.240 nan 0.000 0.483 628 P HA 0.414 nan 4.420 nan 0.000 0.275 628 P C -0.833 176.452 177.300 -0.026 0.000 1.227 628 P CA -0.631 62.463 63.100 -0.011 0.000 0.781 628 P CB 0.895 32.574 31.700 -0.035 0.000 0.906 629 V N 3.946 123.844 119.914 -0.027 0.000 2.735 629 V HA 0.362 4.482 4.120 0.000 0.000 0.310 629 V C -0.739 175.332 176.094 -0.038 0.000 1.061 629 V CA -0.832 61.448 62.300 -0.034 0.000 0.913 629 V CB 1.546 33.333 31.823 -0.060 0.000 1.005 629 V HN 0.597 nan 8.190 nan 0.000 0.428 630 C N 8.610 127.913 119.300 0.006 0.000 2.648 630 C HA 0.606 5.066 4.460 0.000 0.000 0.415 630 C C 0.405 175.439 174.990 0.073 0.000 1.366 630 C CA -0.147 58.882 59.018 0.019 0.000 1.756 630 C CB -1.659 26.092 27.740 0.017 0.000 2.549 630 C HN 0.954 nan 8.230 nan 0.000 0.597 631 M N 2.271 121.868 119.600 -0.005 0.000 2.949 631 M HA 0.705 5.185 4.480 0.000 0.000 0.270 631 M C -1.465 174.808 176.300 -0.044 0.000 1.221 631 M CA -0.627 54.660 55.300 -0.022 0.000 0.818 631 M CB 1.787 34.304 32.600 -0.138 0.000 1.635 631 M HN 0.361 nan 8.290 nan 0.000 0.492 632 E N 0.373 120.557 120.200 -0.026 0.000 2.449 632 E HA 0.479 4.829 4.350 0.000 0.000 0.278 632 E C -1.458 175.171 176.600 0.049 0.000 0.992 632 E CA -0.995 55.397 56.400 -0.014 0.000 0.807 632 E CB 2.261 31.998 29.700 0.061 0.000 1.350 632 E HN 0.651 nan 8.360 nan 0.000 0.462 633 R N 0.823 121.349 120.500 0.044 0.000 2.502 633 R HA 0.026 4.366 4.340 0.000 0.000 0.292 633 R C 1.098 177.473 176.300 0.125 0.000 0.998 633 R CA -0.013 56.140 56.100 0.088 0.000 1.056 633 R CB 0.036 30.358 30.300 0.036 0.000 0.939 633 R HN 0.496 nan 8.270 nan 0.000 0.411 634 F N 3.112 123.085 119.950 0.038 0.000 2.063 634 F HA -0.378 4.149 4.527 0.000 0.000 0.297 634 F C 2.392 178.172 175.800 -0.034 0.000 1.099 634 F CA 2.467 60.484 58.000 0.027 0.000 1.220 634 F CB -0.110 38.927 39.000 0.062 0.000 0.972 634 F HN 0.718 nan 8.300 nan 0.000 0.487 635 E N -0.088 120.185 120.200 0.121 0.000 2.113 635 E HA -0.330 4.020 4.350 0.000 0.000 0.210 635 E C 1.834 178.297 176.600 -0.230 0.000 1.040 635 E CA 2.215 58.582 56.400 -0.055 0.000 0.847 635 E CB -0.328 29.349 29.700 -0.039 0.000 0.755 635 E HN 0.502 nan 8.360 nan 0.000 0.459 636 D N -1.262 118.996 120.400 -0.237 0.000 2.120 636 D HA -0.073 4.567 4.640 0.000 0.000 0.202 636 D C 0.017 175.802 176.300 -0.858 0.000 0.972 636 D CA 1.141 54.847 54.000 -0.489 0.000 0.837 636 D CB 0.093 40.703 40.800 -0.317 0.000 0.989 636 D HN 0.279 nan 8.370 nan 0.000 0.469 637 Y N 0.772 120.959 120.300 -0.188 0.000 2.541 637 Y HA 0.206 4.756 4.550 0.000 0.000 0.350 637 Y C 1.135 176.866 175.900 -0.283 0.000 1.075 637 Y CA -0.588 57.389 58.100 -0.205 0.000 1.302 637 Y CB 0.774 39.148 38.460 -0.143 0.000 1.094 637 Y HN -0.253 nan 8.280 nan 0.000 0.579 638 Q N 0.714 120.236 119.800 -0.463 0.000 2.028 638 Q HA -0.328 4.012 4.340 0.000 0.000 0.213 638 Q C 1.443 177.252 176.000 -0.319 0.000 1.017 638 Q CA 2.605 57.795 55.803 -1.022 0.000 0.875 638 Q CB -0.312 27.749 28.738 -1.128 0.000 0.962 638 Q HN 0.861 nan 8.270 nan 0.000 0.413 639 Y N 0.178 120.345 120.300 -0.221 0.000 2.403 639 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 639 Y C 1.848 177.770 175.900 0.037 0.000 1.143 639 Y CA 0.891 58.956 58.100 -0.059 0.000 1.257 639 Y CB 0.190 38.605 38.460 -0.076 0.000 0.984 639 Y HN 0.128 nan 8.280 nan 0.000 0.550 640 M N -0.949 118.709 119.600 0.096 0.000 2.562 640 M HA 0.166 4.646 4.480 0.000 0.000 0.257 640 M C 1.381 177.757 176.300 0.127 0.000 1.099 640 M CA 0.718 56.050 55.300 0.053 0.000 1.099 640 M CB -0.838 31.748 32.600 -0.023 0.000 1.427 640 M HN 0.309 nan 8.290 nan 0.000 0.489 641 G N 0.464 109.374 108.800 0.184 0.000 4.637 641 G HA2 0.292 4.252 3.960 0.000 0.000 0.294 641 G HA3 0.292 4.252 3.960 0.000 0.000 0.294 641 G C -0.040 175.119 174.900 0.431 0.000 1.215 641 G CA -0.416 44.869 45.100 0.308 0.000 0.943 641 G HN 0.249 nan 8.290 nan 0.000 0.572 642 R N 0.826 121.485 120.500 0.265 0.000 2.412 642 R HA 0.541 4.881 4.340 0.000 0.000 0.304 642 R C -1.276 175.091 176.300 0.111 0.000 1.066 642 R CA -0.675 55.503 56.100 0.129 0.000 0.923 642 R CB 0.553 30.849 30.300 -0.005 0.000 1.156 642 R HN 0.175 nan 8.270 nan 0.000 0.513 643 F N 0.365 120.379 119.950 0.106 0.000 2.598 643 F HA 0.731 5.258 4.527 0.000 0.000 0.327 643 F C -0.785 175.090 175.800 0.124 0.000 1.057 643 F CA -0.993 57.054 58.000 0.078 0.000 0.957 643 F CB 1.850 40.882 39.000 0.054 0.000 1.278 643 F HN 0.249 nan 8.300 nan 0.000 0.484 644 T N 1.202 115.998 114.554 0.403 0.000 2.881 644 T HA 0.640 4.990 4.350 0.000 0.000 0.290 644 T C -1.057 173.880 174.700 0.396 0.000 1.000 644 T CA -0.829 61.457 62.100 0.310 0.000 0.978 644 T CB 1.376 70.351 68.868 0.180 0.000 0.997 644 T HN 0.635 nan 8.240 nan 0.000 0.443 645 L N 2.576 123.991 121.223 0.320 0.000 2.399 645 L HA 0.634 4.974 4.340 0.000 0.000 0.266 645 L C 0.624 177.631 176.870 0.228 0.000 1.114 645 L CA -0.273 54.716 54.840 0.248 0.000 0.804 645 L CB 0.668 42.857 42.059 0.217 0.000 1.146 645 L HN 0.729 nan 8.230 nan 0.000 0.451 646 R N 1.185 121.804 120.500 0.198 0.000 2.531 646 R HA 0.158 4.498 4.340 0.000 0.000 0.293 646 R C -1.251 175.129 176.300 0.133 0.000 1.124 646 R CA -0.748 55.463 56.100 0.184 0.000 0.945 646 R CB 1.529 31.990 30.300 0.268 0.000 1.195 646 R HN 0.477 nan 8.270 nan 0.000 0.433 647 D N 4.297 124.784 120.400 0.144 0.000 2.402 647 D HA 0.009 4.649 4.640 0.000 0.000 0.235 647 D C -0.178 176.162 176.300 0.066 0.000 1.226 647 D CA 0.275 54.342 54.000 0.112 0.000 0.918 647 D CB 0.684 41.596 40.800 0.187 0.000 1.043 647 D HN 0.165 nan 8.370 nan 0.000 0.506 648 Q N 2.592 122.410 119.800 0.031 0.000 2.394 648 Q HA -0.213 4.127 4.340 0.000 0.000 0.369 648 Q C 1.056 177.076 176.000 0.034 0.000 1.312 648 Q CA 1.362 57.177 55.803 0.020 0.000 1.155 648 Q CB -1.902 26.834 28.738 -0.003 0.000 1.311 648 Q HN 0.890 nan 8.270 nan 0.000 0.315 649 G N -1.103 107.725 108.800 0.047 0.000 4.244 649 G HA2 -0.296 3.664 3.960 0.000 0.000 0.222 649 G HA3 -0.296 3.664 3.960 0.000 0.000 0.222 649 G C 0.291 175.222 174.900 0.053 0.000 1.665 649 G CA 0.250 45.376 45.100 0.044 0.000 1.315 649 G HN 0.866 nan 8.290 nan 0.000 0.637 650 T N 1.344 115.931 114.554 0.056 0.000 2.802 650 T HA 0.485 4.835 4.350 0.000 0.000 0.305 650 T C 1.052 175.799 174.700 0.079 0.000 1.053 650 T CA 1.473 63.609 62.100 0.060 0.000 1.058 650 T CB 0.633 69.537 68.868 0.060 0.000 0.988 650 T HN 0.789 nan 8.240 nan 0.000 0.539 651 T N 0.129 114.727 114.554 0.073 0.000 2.729 651 T HA 0.491 4.841 4.350 0.000 0.000 0.298 651 T C 1.013 175.774 174.700 0.103 0.000 1.013 651 T CA 0.212 62.364 62.100 0.087 0.000 0.957 651 T CB 0.287 69.193 68.868 0.064 0.000 1.130 651 T HN 0.738 nan 8.240 nan 0.000 0.526 652 V N -2.286 117.692 119.914 0.108 0.000 4.311 652 V HA 0.710 4.830 4.120 0.000 0.000 0.154 652 V C 0.169 176.314 176.094 0.084 0.000 1.381 652 V CA 0.109 62.472 62.300 0.106 0.000 1.066 652 V CB -0.584 31.333 31.823 0.157 0.000 1.129 652 V HN 1.024 nan 8.190 nan 0.000 0.612 653 A N 0.270 123.155 122.820 0.108 0.000 2.568 653 A HA 0.991 5.312 4.320 0.000 0.000 0.291 653 A C -1.195 176.444 177.584 0.093 0.000 1.159 653 A CA -0.053 52.038 52.037 0.089 0.000 0.679 653 A CB 2.021 21.093 19.000 0.120 0.000 1.285 653 A HN 1.805 nan 8.150 nan 0.000 0.428 654 V N -2.979 116.948 119.914 0.022 0.000 3.048 654 V HA 1.003 5.123 4.120 0.000 0.000 0.303 654 V C -0.257 175.671 176.094 -0.276 0.000 1.214 654 V CA 0.230 62.494 62.300 -0.059 0.000 0.984 654 V CB 1.227 33.031 31.823 -0.031 0.000 1.054 654 V HN 2.334 nan 8.190 nan 0.000 0.430 655 G N 2.418 110.819 108.800 -0.665 0.000 2.649 655 G HA2 0.734 4.694 3.960 0.000 0.000 0.290 655 G HA3 0.734 4.694 3.960 0.000 0.000 0.290 655 G C -1.538 172.667 174.900 -1.157 0.000 1.426 655 G CA -0.551 43.987 45.100 -0.937 0.000 0.794 655 G HN 1.291 nan 8.290 nan 0.000 0.483 656 K N -1.183 118.864 120.400 -0.588 0.000 2.267 656 K HA 0.776 5.096 4.320 0.000 0.000 0.246 656 K C -0.569 176.151 176.600 0.199 0.000 0.954 656 K CA -0.939 55.241 56.287 -0.177 0.000 0.824 656 K CB 2.576 34.921 32.500 -0.259 0.000 1.167 656 K HN 0.755 nan 8.250 nan 0.000 0.431 657 V N 2.442 122.589 119.914 0.389 0.000 2.607 657 V HA 0.191 4.311 4.120 0.000 0.000 0.289 657 V C 0.218 176.460 176.094 0.246 0.000 1.053 657 V CA -0.101 62.429 62.300 0.384 0.000 0.996 657 V CB 1.371 33.331 31.823 0.228 0.000 0.995 657 V HN 0.814 nan 8.190 nan 0.000 0.476 658 V N 4.738 124.781 119.914 0.214 0.000 3.307 658 V HA 0.535 4.655 4.120 0.000 0.000 0.244 658 V C 0.480 176.640 176.094 0.110 0.000 1.196 658 V CA 1.088 63.469 62.300 0.134 0.000 1.132 658 V CB 0.263 32.139 31.823 0.088 0.000 0.875 658 V HN 0.974 nan 8.190 nan 0.000 0.468 659 K N 0.804 121.289 120.400 0.141 0.000 2.498 659 K HA 0.475 4.795 4.320 0.000 0.000 0.254 659 K C -1.300 175.392 176.600 0.153 0.000 0.933 659 K CA -0.602 55.752 56.287 0.112 0.000 0.806 659 K CB 1.555 34.106 32.500 0.085 0.000 1.301 659 K HN 0.075 nan 8.250 nan 0.000 0.432 660 I N 5.749 126.385 120.570 0.111 0.000 2.325 660 I HA 0.237 4.407 4.170 0.000 0.000 0.291 660 I C -0.115 176.081 176.117 0.132 0.000 1.019 660 I CA -0.500 60.880 61.300 0.133 0.000 1.302 660 I CB 0.677 38.741 38.000 0.107 0.000 1.401 660 I HN 0.552 nan 8.210 nan 0.000 0.485 661 L N 7.018 128.330 121.223 0.149 0.000 2.358 661 L HA 0.161 4.502 4.340 0.000 0.000 0.274 661 L C 0.137 177.061 176.870 0.091 0.000 1.136 661 L CA -0.497 54.406 54.840 0.106 0.000 0.970 661 L CB -0.671 41.443 42.059 0.091 0.000 1.314 661 L HN 0.780 nan 8.230 nan 0.000 0.427 662 D N 0.000 120.449 120.400 0.081 0.000 6.856 662 D HA 0.000 4.640 4.640 0.000 0.000 0.175 662 D CA 0.000 54.038 54.000 0.062 0.000 0.868 662 D CB 0.000 40.825 40.800 0.041 0.000 0.688 662 D HN 0.000 nan 8.370 nan 0.000 0.683