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 2osa_1_A DATA FIRST_RESID 264 DATA SEQUENCE KVYSCDLTTL VKAHTTKRPM VVDMCIREIE SRGLNSEGLY RVSGFSDLIE DATA SEQUENCE DVKMAFDRDG EKADISVNMY EDINIITGAL KLYFRDLPIP LITYDAYPKF DATA SEQUENCE IESAKIMDPD EQLETLHEAL KLLPPAHCET LRYLMAHLKR VTLHEKENLM DATA SEQUENCE NAENLGIVFG PTLMRSPELD AMAALNDIRY QRLVVELLIK NEDILF 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 264 K HA 0.000 nan 4.320 nan 0.000 0.191 264 K C 0.000 176.697 176.600 0.162 0.000 0.988 264 K CA 0.000 56.364 56.287 0.128 0.000 0.838 264 K CB 0.000 32.578 32.500 0.130 0.000 1.064 265 V N 0.995 121.034 119.914 0.208 0.000 2.502 265 V HA 0.187 4.306 4.120 -0.001 0.000 0.234 265 V C 0.624 176.863 176.094 0.242 0.000 1.072 265 V CA 0.595 63.025 62.300 0.217 0.000 1.094 265 V CB -0.282 31.685 31.823 0.239 0.000 0.761 265 V HN 0.196 nan 8.190 nan 0.000 0.489 266 Y N 1.516 121.893 120.300 0.129 0.000 2.511 266 Y HA 0.259 4.808 4.550 -0.002 0.000 0.332 266 Y C 1.483 177.385 175.900 0.004 0.000 1.177 266 Y CA 0.664 58.809 58.100 0.075 0.000 1.422 266 Y CB 0.473 38.980 38.460 0.079 0.000 1.271 266 Y HN 0.369 nan 8.280 nan 0.000 0.550 267 S N -1.032 114.680 115.700 0.021 0.000 2.857 267 S HA -0.248 4.221 4.470 -0.001 0.000 0.268 267 S C 0.240 174.840 174.600 -0.000 0.000 1.297 267 S CA 0.513 58.713 58.200 0.000 0.000 1.280 267 S CB -1.680 61.551 63.200 0.052 0.000 1.562 267 S HN 0.796 nan 8.310 nan 0.000 0.661 268 C N 2.684 121.987 119.300 0.004 0.000 2.539 268 C HA 0.546 5.006 4.460 -0.001 0.000 0.392 268 C C 0.784 175.770 174.990 -0.006 0.000 1.269 268 C CA -0.494 58.540 59.018 0.027 0.000 2.250 268 C CB 0.255 28.035 27.740 0.067 0.000 2.584 268 C HN 0.570 nan 8.230 nan 0.000 0.589 269 D N 2.722 123.135 120.400 0.022 0.000 2.493 269 D HA 0.041 4.680 4.640 -0.001 0.000 0.240 269 D C 0.958 177.272 176.300 0.025 0.000 1.142 269 D CA -0.100 53.919 54.000 0.032 0.000 0.872 269 D CB 0.672 41.510 40.800 0.063 0.000 1.173 269 D HN 0.498 nan 8.370 nan 0.000 0.467 270 L N 3.831 125.048 121.223 -0.010 0.000 1.990 270 L HA -0.185 4.154 4.340 -0.001 0.000 0.213 270 L C 2.055 178.926 176.870 0.002 0.000 1.072 270 L CA 2.059 56.862 54.840 -0.060 0.000 0.755 270 L CB -1.178 40.698 42.059 -0.305 0.000 0.889 270 L HN 0.654 nan 8.230 nan 0.000 0.432 271 T N -1.115 113.477 114.554 0.063 0.000 2.720 271 T HA -0.183 4.167 4.350 -0.001 0.000 0.268 271 T C 1.724 176.463 174.700 0.065 0.000 1.037 271 T CA 1.964 64.114 62.100 0.084 0.000 1.144 271 T CB -0.516 68.427 68.868 0.125 0.000 0.864 271 T HN 0.473 nan 8.240 nan 0.000 0.444 272 T N 2.322 116.915 114.554 0.065 0.000 2.746 272 T HA 0.034 4.383 4.350 -0.001 0.000 0.267 272 T C 1.910 176.652 174.700 0.069 0.000 1.039 272 T CA 0.801 62.935 62.100 0.057 0.000 1.142 272 T CB -0.430 68.470 68.868 0.053 0.000 0.866 272 T HN 0.256 nan 8.240 nan 0.000 0.444 273 L N 1.981 123.255 121.223 0.085 0.000 2.046 273 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 273 L C 2.579 179.568 176.870 0.197 0.000 1.077 273 L CA 1.448 56.377 54.840 0.150 0.000 0.747 273 L CB -0.354 41.771 42.059 0.110 0.000 0.896 273 L HN 0.267 nan 8.230 nan 0.000 0.432 274 V N -3.211 116.759 119.914 0.093 0.000 2.548 274 V HA -0.169 3.950 4.120 -0.001 0.000 0.249 274 V C 2.372 178.510 176.094 0.074 0.000 1.055 274 V CA 1.382 63.722 62.300 0.066 0.000 1.065 274 V CB -0.797 31.031 31.823 0.008 0.000 0.681 274 V HN 0.379 nan 8.190 nan 0.000 0.462 275 K N 1.073 121.509 120.400 0.059 0.000 2.103 275 K HA 0.110 4.429 4.320 -0.001 0.000 0.204 275 K C 2.382 178.992 176.600 0.016 0.000 1.052 275 K CA 1.358 57.666 56.287 0.036 0.000 0.945 275 K CB -0.416 32.102 32.500 0.030 0.000 0.722 275 K HN 0.572 nan 8.250 nan 0.000 0.443 276 A N 0.545 123.369 122.820 0.007 0.000 2.015 276 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 276 A C 1.161 178.608 177.584 -0.227 0.000 1.163 276 A CA 1.401 53.372 52.037 -0.109 0.000 0.646 276 A CB -0.417 18.494 19.000 -0.149 0.000 0.806 276 A HN 0.328 nan 8.150 nan 0.000 0.448 277 H N -1.775 117.291 119.070 -0.008 0.000 2.652 277 H HA 0.178 4.734 4.556 -0.001 0.000 0.274 277 H C 0.348 175.666 175.328 -0.017 0.000 1.021 277 H CA 0.683 56.722 56.048 -0.014 0.000 1.187 277 H CB 0.407 30.154 29.762 -0.025 0.000 1.505 277 H HN 0.337 nan 8.280 nan 0.000 0.530 278 T N 0.604 115.201 114.554 0.071 0.000 3.897 278 T HA -0.251 4.098 4.350 -0.001 0.000 0.353 278 T C 0.386 175.104 174.700 0.030 0.000 0.758 278 T CA 1.362 63.485 62.100 0.038 0.000 1.883 278 T CB -1.655 67.225 68.868 0.021 0.000 1.849 278 T HN 0.501 nan 8.240 nan 0.000 0.791 279 T N -1.048 113.524 114.554 0.030 0.000 2.950 279 T HA 0.467 4.817 4.350 -0.001 0.000 0.288 279 T C 1.337 176.011 174.700 -0.043 0.000 1.035 279 T CA -0.931 61.158 62.100 -0.019 0.000 1.028 279 T CB 1.405 70.243 68.868 -0.050 0.000 1.109 279 T HN 0.187 nan 8.240 nan 0.000 0.514 280 K N 0.473 120.828 120.400 -0.077 0.000 2.155 280 K HA 0.065 4.385 4.320 -0.001 0.000 0.203 280 K C 0.975 177.509 176.600 -0.111 0.000 1.052 280 K CA 0.909 57.147 56.287 -0.082 0.000 0.948 280 K CB 0.135 32.576 32.500 -0.098 0.000 0.728 280 K HN 0.531 nan 8.250 nan 0.000 0.448 281 R N -0.227 120.171 120.500 -0.170 0.000 2.752 281 R HA 0.354 4.694 4.340 -0.001 0.000 0.271 281 R C -3.354 172.799 176.300 -0.246 0.000 1.026 281 R CA -2.073 53.910 56.100 -0.196 0.000 0.901 281 R CB 0.460 30.612 30.300 -0.246 0.000 1.243 281 R HN -0.298 nan 8.270 nan 0.000 0.463 282 P HA -0.028 nan 4.420 nan 0.000 0.267 282 P C 1.053 178.071 177.300 -0.470 0.000 1.200 282 P CA -0.377 62.487 63.100 -0.394 0.000 0.772 282 P CB 0.456 31.840 31.700 -0.527 0.000 0.855 283 M N 3.007 122.325 119.600 -0.471 0.000 2.117 283 M HA -0.114 4.366 4.480 -0.001 0.000 0.262 283 M C 1.135 177.128 176.300 -0.512 0.000 1.065 283 M CA 2.348 57.422 55.300 -0.377 0.000 1.114 283 M CB -2.074 30.379 32.600 -0.245 0.000 1.361 283 M HN 0.035 nan 8.290 nan 0.000 0.408 284 V N 1.278 120.637 119.914 -0.925 0.000 2.250 284 V HA -0.290 3.829 4.120 -0.001 0.000 0.250 284 V C 2.878 178.474 176.094 -0.830 0.000 1.060 284 V CA 2.231 63.715 62.300 -1.360 0.000 1.030 284 V CB -1.414 29.311 31.823 -1.829 0.000 0.643 284 V HN 0.425 nan 8.190 nan 0.000 0.445 285 V N 0.184 119.634 119.914 -0.774 0.000 2.261 285 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 285 V C 2.324 178.291 176.094 -0.211 0.000 1.047 285 V CA 2.400 64.439 62.300 -0.435 0.000 1.015 285 V CB -0.762 30.868 31.823 -0.321 0.000 0.642 285 V HN 0.542 nan 8.190 nan 0.000 0.446 286 D N -0.390 119.861 120.400 -0.249 0.000 2.097 286 D HA -0.161 4.478 4.640 -0.001 0.000 0.195 286 D C 2.187 178.457 176.300 -0.049 0.000 0.989 286 D CA 1.545 55.466 54.000 -0.133 0.000 0.827 286 D CB -0.298 40.373 40.800 -0.215 0.000 0.966 286 D HN 0.353 nan 8.370 nan 0.000 0.456 287 M N -0.151 119.407 119.600 -0.070 0.000 2.086 287 M HA -0.143 4.336 4.480 -0.001 0.000 0.261 287 M C 2.469 178.805 176.300 0.060 0.000 1.067 287 M CA 0.996 56.321 55.300 0.042 0.000 1.116 287 M CB -0.268 32.441 32.600 0.182 0.000 1.348 287 M HN 0.095 nan 8.290 nan 0.000 0.407 288 C N 0.404 119.717 119.300 0.022 0.000 2.432 288 C HA -0.130 4.330 4.460 -0.001 0.000 0.277 288 C C 2.634 177.613 174.990 -0.018 0.000 1.249 288 C CA 0.642 59.680 59.018 0.032 0.000 1.725 288 C CB -0.920 26.826 27.740 0.010 0.000 2.028 288 C HN 0.516 nan 8.230 nan 0.000 0.477 289 I N 0.423 120.947 120.570 -0.078 0.000 2.226 289 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 289 I C 2.858 178.901 176.117 -0.124 0.000 1.100 289 I CA 1.506 62.660 61.300 -0.243 0.000 1.374 289 I CB -0.614 37.215 38.000 -0.285 0.000 1.057 289 I HN 0.358 nan 8.210 nan 0.000 0.413 290 R N 0.865 121.352 120.500 -0.020 0.000 2.083 290 R HA -0.229 4.110 4.340 -0.001 0.000 0.237 290 R C 2.320 178.627 176.300 0.011 0.000 1.137 290 R CA 1.693 57.799 56.100 0.011 0.000 0.951 290 R CB -0.093 30.227 30.300 0.032 0.000 0.851 290 R HN 0.164 nan 8.270 nan 0.000 0.434 291 E N 0.743 120.955 120.200 0.019 0.000 2.038 291 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 291 E C 1.956 178.566 176.600 0.017 0.000 1.000 291 E CA 1.473 57.889 56.400 0.026 0.000 0.803 291 E CB -0.301 29.424 29.700 0.042 0.000 0.750 291 E HN 0.419 nan 8.360 nan 0.000 0.448 292 I N 0.780 121.357 120.570 0.012 0.000 2.163 292 I HA -0.278 3.891 4.170 -0.001 0.000 0.243 292 I C 2.233 178.384 176.117 0.057 0.000 1.085 292 I CA 1.410 62.729 61.300 0.032 0.000 1.347 292 I CB -0.250 37.794 38.000 0.073 0.000 1.044 292 I HN 0.125 nan 8.210 nan 0.000 0.408 293 E N 0.234 120.469 120.200 0.058 0.000 2.208 293 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 293 E C 2.291 178.899 176.600 0.013 0.000 0.988 293 E CA 1.432 57.866 56.400 0.057 0.000 0.828 293 E CB -0.048 29.694 29.700 0.068 0.000 0.763 293 E HN 0.543 nan 8.360 nan 0.000 0.478 294 S N 1.172 116.880 115.700 0.014 0.000 2.406 294 S HA -0.124 4.345 4.470 -0.001 0.000 0.228 294 S C 1.836 176.437 174.600 0.002 0.000 1.020 294 S CA 0.862 59.068 58.200 0.010 0.000 0.965 294 S CB -0.072 63.137 63.200 0.015 0.000 0.798 294 S HN 0.291 nan 8.310 nan 0.000 0.488 295 R N -0.774 119.725 120.500 -0.001 0.000 2.549 295 R HA 0.449 4.788 4.340 -0.001 0.000 0.361 295 R C 1.231 177.520 176.300 -0.018 0.000 0.969 295 R CA 0.365 56.462 56.100 -0.005 0.000 1.158 295 R CB 0.039 30.341 30.300 0.003 0.000 1.456 295 R HN 0.329 nan 8.270 nan 0.000 0.540 296 G N 0.571 109.355 108.800 -0.028 0.000 3.581 296 G HA2 0.145 4.104 3.960 -0.001 0.000 0.248 296 G HA3 0.145 4.104 3.960 -0.001 0.000 0.248 296 G C 0.975 175.836 174.900 -0.064 0.000 1.037 296 G CA -0.296 44.780 45.100 -0.041 0.000 0.902 296 G HN 0.052 nan 8.290 nan 0.000 0.512 297 L N 0.108 121.254 121.223 -0.129 0.000 2.265 297 L HA -0.009 4.331 4.340 -0.001 0.000 0.215 297 L C 1.866 178.618 176.870 -0.197 0.000 1.117 297 L CA 1.050 55.724 54.840 -0.277 0.000 0.782 297 L CB -0.065 41.581 42.059 -0.689 0.000 0.914 297 L HN 0.217 nan 8.230 nan 0.000 0.441 298 N N -1.629 117.019 118.700 -0.086 0.000 2.203 298 N HA 0.008 4.747 4.740 -0.001 0.000 0.207 298 N C 0.251 175.772 175.510 0.019 0.000 1.130 298 N CA -0.238 52.829 53.050 0.028 0.000 0.861 298 N CB 0.600 39.133 38.487 0.077 0.000 1.005 298 N HN -0.018 nan 8.380 nan 0.000 0.507 299 S N 1.239 116.935 115.700 -0.006 0.000 2.505 299 S HA 0.024 4.494 4.470 -0.001 0.000 0.276 299 S C 0.011 174.610 174.600 -0.002 0.000 1.274 299 S CA -0.541 57.653 58.200 -0.010 0.000 1.053 299 S CB 0.475 63.655 63.200 -0.033 0.000 0.919 299 S HN 0.209 nan 8.310 nan 0.000 0.490 300 E N 3.260 123.460 120.200 0.002 0.000 2.480 300 E HA 0.283 4.632 4.350 -0.001 0.000 0.258 300 E C 1.102 177.704 176.600 0.003 0.000 0.984 300 E CA 0.885 57.290 56.400 0.009 0.000 0.930 300 E CB -0.044 29.659 29.700 0.005 0.000 0.936 300 E HN 1.049 nan 8.360 nan 0.000 0.466 301 G N 4.334 113.146 108.800 0.021 0.000 2.160 301 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.251 301 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.251 301 G C 0.228 175.144 174.900 0.026 0.000 1.008 301 G CA 0.110 45.224 45.100 0.025 0.000 0.724 301 G HN 0.571 nan 8.290 nan 0.000 0.514 302 L N -0.421 120.819 121.223 0.028 0.000 2.601 302 L HA 0.188 4.527 4.340 -0.001 0.000 0.277 302 L C 1.710 178.656 176.870 0.127 0.000 1.219 302 L CA 1.344 56.178 54.840 -0.008 0.000 0.915 302 L CB -0.161 41.903 42.059 0.008 0.000 1.160 302 L HN 0.649 nan 8.230 nan 0.000 0.494 303 Y N 1.063 121.399 120.300 0.059 0.000 3.717 303 Y HA -0.404 4.146 4.550 -0.000 0.000 0.389 303 Y C 1.973 177.855 175.900 -0.029 0.000 1.263 303 Y CA 1.664 59.792 58.100 0.047 0.000 2.057 303 Y CB -1.092 37.462 38.460 0.157 0.000 0.874 303 Y HN 0.672 nan 8.280 nan 0.000 0.450 304 R N 1.175 121.737 120.500 0.104 0.000 2.066 304 R HA 0.167 4.506 4.340 -0.001 0.000 0.224 304 R C 0.338 176.636 176.300 -0.002 0.000 1.122 304 R CA 1.028 57.151 56.100 0.039 0.000 0.974 304 R CB 0.047 30.372 30.300 0.042 0.000 0.871 304 R HN 0.035 nan 8.270 nan 0.000 0.435 305 V N 2.487 122.390 119.914 -0.019 0.000 2.585 305 V HA 0.020 4.140 4.120 -0.001 0.000 0.296 305 V C -0.112 175.940 176.094 -0.070 0.000 1.035 305 V CA 0.189 62.459 62.300 -0.050 0.000 1.084 305 V CB 1.422 33.207 31.823 -0.064 0.000 0.953 305 V HN 0.294 nan 8.190 nan 0.000 0.483 306 S N 3.871 119.525 115.700 -0.077 0.000 2.513 306 S HA 0.521 4.990 4.470 -0.001 0.000 0.276 306 S C 0.627 175.137 174.600 -0.151 0.000 1.254 306 S CA -0.252 57.897 58.200 -0.084 0.000 1.053 306 S CB 1.422 64.589 63.200 -0.055 0.000 0.958 306 S HN 1.029 nan 8.310 nan 0.000 0.491 307 G N 1.078 109.794 108.800 -0.139 0.000 2.616 307 G HA2 0.476 4.435 3.960 -0.001 0.000 0.268 307 G HA3 0.476 4.435 3.960 -0.001 0.000 0.268 307 G C -0.550 174.264 174.900 -0.142 0.000 1.213 307 G CA -0.839 44.144 45.100 -0.195 0.000 0.926 307 G HN 0.616 nan 8.290 nan 0.000 0.523 308 F N 0.407 120.353 119.950 -0.006 0.000 2.578 308 F HA 0.042 4.568 4.527 -0.002 0.000 0.381 308 F C 2.075 177.870 175.800 -0.010 0.000 1.069 308 F CA -0.144 57.855 58.000 -0.002 0.000 1.231 308 F CB 1.000 40.004 39.000 0.007 0.000 1.086 308 F HN 0.385 nan 8.300 nan 0.000 0.564 309 S N 1.576 117.398 115.700 0.203 0.000 2.380 309 S HA -0.241 4.229 4.470 -0.001 0.000 0.229 309 S C 1.547 176.192 174.600 0.075 0.000 1.043 309 S CA 1.604 59.864 58.200 0.100 0.000 1.038 309 S CB -0.169 63.079 63.200 0.079 0.000 0.872 309 S HN 0.672 nan 8.310 nan 0.000 0.456 310 D N 1.041 121.493 120.400 0.087 0.000 2.183 310 D HA 0.030 4.670 4.640 -0.001 0.000 0.203 310 D C 1.842 178.174 176.300 0.053 0.000 0.969 310 D CA 0.607 54.633 54.000 0.044 0.000 0.842 310 D CB -0.256 40.552 40.800 0.013 0.000 0.957 310 D HN 0.326 nan 8.370 nan 0.000 0.484 311 L N 0.301 121.584 121.223 0.100 0.000 2.156 311 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 311 L C 2.374 179.218 176.870 -0.044 0.000 1.095 311 L CA 0.434 55.333 54.840 0.097 0.000 0.770 311 L CB -0.140 42.030 42.059 0.185 0.000 0.914 311 L HN -0.007 nan 8.230 nan 0.000 0.439 312 I N -0.248 120.300 120.570 -0.036 0.000 2.226 312 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 312 I C 2.492 178.553 176.117 -0.093 0.000 1.100 312 I CA 1.125 62.376 61.300 -0.082 0.000 1.374 312 I CB -0.112 37.875 38.000 -0.021 0.000 1.057 312 I HN 0.199 nan 8.210 nan 0.000 0.413 313 E N 0.893 121.058 120.200 -0.058 0.000 2.153 313 E HA -0.268 4.082 4.350 -0.001 0.000 0.194 313 E C 1.630 178.177 176.600 -0.088 0.000 0.988 313 E CA 1.305 57.656 56.400 -0.081 0.000 0.811 313 E CB -0.069 29.607 29.700 -0.041 0.000 0.746 313 E HN 0.377 nan 8.360 nan 0.000 0.466 314 D N -1.219 119.156 120.400 -0.041 0.000 2.117 314 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 314 D C 1.746 178.029 176.300 -0.028 0.000 0.987 314 D CA 1.187 55.191 54.000 0.007 0.000 0.829 314 D CB 0.125 40.999 40.800 0.124 0.000 0.961 314 D HN 0.084 nan 8.370 nan 0.000 0.460 315 V N 0.607 120.425 119.914 -0.161 0.000 2.343 315 V HA -0.234 3.886 4.120 -0.001 0.000 0.247 315 V C 2.442 178.474 176.094 -0.102 0.000 1.051 315 V CA 1.911 64.081 62.300 -0.216 0.000 1.036 315 V CB -0.620 31.013 31.823 -0.317 0.000 0.654 315 V HN 0.277 nan 8.190 nan 0.000 0.451 316 K N -0.117 120.141 120.400 -0.236 0.000 2.009 316 K HA -0.221 4.098 4.320 -0.001 0.000 0.210 316 K C 2.229 178.684 176.600 -0.241 0.000 1.049 316 K CA 2.046 57.972 56.287 -0.602 0.000 0.929 316 K CB -0.249 31.747 32.500 -0.840 0.000 0.714 316 K HN 0.347 nan 8.250 nan 0.000 0.440 317 M N 0.289 119.801 119.600 -0.145 0.000 2.149 317 M HA -0.166 4.313 4.480 -0.001 0.000 0.261 317 M C 2.331 178.619 176.300 -0.020 0.000 1.064 317 M CA 1.648 56.912 55.300 -0.059 0.000 1.102 317 M CB -0.260 32.317 32.600 -0.038 0.000 1.369 317 M HN 0.383 nan 8.290 nan 0.000 0.408 318 A N 0.033 122.825 122.820 -0.046 0.000 1.873 318 A HA -0.139 4.180 4.320 -0.001 0.000 0.215 318 A C 1.793 179.332 177.584 -0.075 0.000 1.186 318 A CA 1.414 53.400 52.037 -0.085 0.000 0.616 318 A CB -0.906 18.006 19.000 -0.147 0.000 0.823 318 A HN 0.374 nan 8.150 nan 0.000 0.442 319 F N 0.845 120.819 119.950 0.039 0.000 2.134 319 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 319 F C 2.150 178.006 175.800 0.094 0.000 1.097 319 F CA 1.640 59.690 58.000 0.085 0.000 1.264 319 F CB -0.521 38.602 39.000 0.206 0.000 1.001 319 F HN 0.216 nan 8.300 nan 0.000 0.479 320 D N -0.447 120.122 120.400 0.283 0.000 2.149 320 D HA -0.175 4.464 4.640 -0.001 0.000 0.198 320 D C 2.447 178.828 176.300 0.135 0.000 0.990 320 D CA 0.948 55.068 54.000 0.199 0.000 0.839 320 D CB -0.307 40.571 40.800 0.130 0.000 0.948 320 D HN 0.174 nan 8.370 nan 0.000 0.460 321 R N 0.400 120.955 120.500 0.091 0.000 2.062 321 R HA -0.077 4.262 4.340 -0.001 0.000 0.226 321 R C 0.606 176.945 176.300 0.065 0.000 1.125 321 R CA 1.101 57.237 56.100 0.060 0.000 0.966 321 R CB 0.256 30.572 30.300 0.027 0.000 0.861 321 R HN 0.035 nan 8.270 nan 0.000 0.433 322 D N -1.142 119.295 120.400 0.063 0.000 2.407 322 D HA 0.170 4.810 4.640 -0.001 0.000 0.208 322 D C 1.035 177.389 176.300 0.090 0.000 1.083 322 D CA 0.756 54.786 54.000 0.050 0.000 0.844 322 D CB 0.818 41.617 40.800 -0.002 0.000 0.967 322 D HN 0.408 nan 8.370 nan 0.000 0.506 323 G N 2.729 111.624 108.800 0.158 0.000 2.622 323 G HA2 -0.425 3.535 3.960 -0.001 0.000 0.307 323 G HA3 -0.425 3.535 3.960 -0.001 0.000 0.307 323 G C 0.984 175.998 174.900 0.189 0.000 1.226 323 G CA 0.730 45.942 45.100 0.187 0.000 0.997 323 G HN 0.417 nan 8.290 nan 0.000 0.551 324 E N 0.882 121.143 120.200 0.102 0.000 2.409 324 E HA 0.016 4.366 4.350 -0.001 0.000 0.198 324 E C 1.887 178.525 176.600 0.062 0.000 1.024 324 E CA 1.317 57.765 56.400 0.081 0.000 0.861 324 E CB -0.145 29.573 29.700 0.029 0.000 0.788 324 E HN 0.620 nan 8.360 nan 0.000 0.521 325 K N 0.837 121.265 120.400 0.047 0.000 2.444 325 K HA 0.213 4.533 4.320 -0.001 0.000 0.193 325 K C 0.582 177.163 176.600 -0.031 0.000 1.024 325 K CA 0.173 56.467 56.287 0.011 0.000 1.077 325 K CB 0.483 32.990 32.500 0.012 0.000 0.833 325 K HN 0.117 nan 8.250 nan 0.000 0.517 326 A N 2.336 125.111 122.820 -0.074 0.000 2.498 326 A HA -0.033 4.286 4.320 -0.001 0.000 0.239 326 A C -0.346 177.124 177.584 -0.191 0.000 1.068 326 A CA -0.085 51.817 52.037 -0.225 0.000 0.766 326 A CB 0.128 18.756 19.000 -0.620 0.000 1.003 326 A HN 0.174 nan 8.150 nan 0.000 0.497 327 D N 1.580 121.891 120.400 -0.148 0.000 2.347 327 D HA 0.372 5.011 4.640 -0.001 0.000 0.235 327 D C 0.332 176.618 176.300 -0.024 0.000 1.149 327 D CA -0.267 53.681 54.000 -0.087 0.000 0.850 327 D CB 0.234 40.981 40.800 -0.089 0.000 1.061 327 D HN 0.431 nan 8.370 nan 0.000 0.487 328 I N 1.020 121.600 120.570 0.016 0.000 3.833 328 I HA 0.285 4.454 4.170 -0.001 0.000 0.328 328 I C 0.224 176.442 176.117 0.168 0.000 1.554 328 I CA -0.724 60.679 61.300 0.173 0.000 1.116 328 I CB 0.131 38.163 38.000 0.052 0.000 1.182 328 I HN 0.174 nan 8.210 nan 0.000 0.459 329 S N 0.276 116.019 115.700 0.071 0.000 2.580 329 S HA 0.105 4.574 4.470 -0.001 0.000 0.266 329 S C 1.276 175.904 174.600 0.046 0.000 1.354 329 S CA 0.058 58.281 58.200 0.037 0.000 1.008 329 S CB 1.974 65.170 63.200 -0.007 0.000 0.898 329 S HN 0.225 nan 8.310 nan 0.000 0.555 330 V N 1.680 121.613 119.914 0.031 0.000 2.469 330 V HA -0.213 3.907 4.120 -0.001 0.000 0.251 330 V C 2.353 178.444 176.094 -0.005 0.000 1.064 330 V CA 2.742 65.058 62.300 0.028 0.000 1.066 330 V CB -1.405 30.429 31.823 0.018 0.000 0.667 330 V HN 1.002 nan 8.190 nan 0.000 0.461 331 N N -0.366 118.314 118.700 -0.033 0.000 2.120 331 N HA -0.203 4.536 4.740 -0.001 0.000 0.188 331 N C 1.668 177.101 175.510 -0.128 0.000 1.024 331 N CA 2.368 55.379 53.050 -0.065 0.000 0.852 331 N CB -0.290 38.159 38.487 -0.064 0.000 1.003 331 N HN 0.517 nan 8.380 nan 0.000 0.424 332 M N -1.116 118.359 119.600 -0.208 0.000 2.334 332 M HA 0.152 4.631 4.480 -0.001 0.000 0.266 332 M C -0.799 175.109 176.300 -0.654 0.000 1.082 332 M CA 1.072 56.081 55.300 -0.484 0.000 1.141 332 M CB 0.249 32.456 32.600 -0.655 0.000 1.380 332 M HN 0.093 nan 8.290 nan 0.000 0.440 333 Y N 0.152 120.442 120.300 -0.017 0.000 2.475 333 Y HA 0.310 4.860 4.550 0.000 0.000 0.343 333 Y C 0.810 176.708 175.900 -0.004 0.000 1.068 333 Y CA -1.023 57.074 58.100 -0.006 0.000 1.307 333 Y CB 0.218 38.673 38.460 -0.008 0.000 1.097 333 Y HN 0.079 nan 8.280 nan 0.000 0.530 334 E N 1.351 121.617 120.200 0.110 0.000 2.077 334 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 334 E C -0.057 176.578 176.600 0.059 0.000 0.989 334 E CA 1.055 57.493 56.400 0.064 0.000 0.800 334 E CB 0.249 29.974 29.700 0.042 0.000 0.746 334 E HN 0.644 nan 8.360 nan 0.000 0.452 335 D N 0.423 120.862 120.400 0.065 0.000 2.339 335 D HA -0.046 4.593 4.640 -0.001 0.000 0.256 335 D C 0.984 177.285 176.300 0.001 0.000 1.214 335 D CA -0.116 53.892 54.000 0.015 0.000 0.877 335 D CB 0.458 41.250 40.800 -0.014 0.000 1.111 335 D HN -0.001 nan 8.370 nan 0.000 0.478 336 I N 4.132 124.689 120.570 -0.021 0.000 2.567 336 I HA -0.187 3.982 4.170 -0.001 0.000 0.257 336 I C 1.421 177.488 176.117 -0.085 0.000 1.184 336 I CA 0.886 62.161 61.300 -0.040 0.000 1.451 336 I CB -0.278 37.695 38.000 -0.045 0.000 1.089 336 I HN 0.436 nan 8.210 nan 0.000 0.441 337 N N 0.493 119.134 118.700 -0.098 0.000 2.443 337 N HA -0.114 4.625 4.740 -0.001 0.000 0.184 337 N C 1.844 177.291 175.510 -0.105 0.000 1.037 337 N CA 1.308 54.283 53.050 -0.125 0.000 0.896 337 N CB -0.208 38.200 38.487 -0.131 0.000 0.959 337 N HN 0.444 nan 8.380 nan 0.000 0.442 338 I N 0.826 121.345 120.570 -0.085 0.000 2.315 338 I HA -0.189 3.980 4.170 -0.001 0.000 0.248 338 I C 1.869 177.919 176.117 -0.112 0.000 1.117 338 I CA 0.726 61.967 61.300 -0.098 0.000 1.404 338 I CB -0.108 37.827 38.000 -0.110 0.000 1.071 338 I HN 0.004 nan 8.210 nan 0.000 0.419 339 I N 0.737 121.254 120.570 -0.089 0.000 2.233 339 I HA -0.183 3.986 4.170 -0.001 0.000 0.243 339 I C 2.910 179.020 176.117 -0.011 0.000 1.093 339 I CA 1.986 63.260 61.300 -0.044 0.000 1.380 339 I CB -2.001 35.990 38.000 -0.015 0.000 1.067 339 I HN 0.358 nan 8.210 nan 0.000 0.413 340 T N -0.205 114.291 114.554 -0.097 0.000 2.720 340 T HA -0.126 4.224 4.350 -0.001 0.000 0.268 340 T C 2.121 176.853 174.700 0.054 0.000 1.037 340 T CA 1.446 63.465 62.100 -0.135 0.000 1.144 340 T CB -1.320 67.206 68.868 -0.569 0.000 0.864 340 T HN 0.355 nan 8.240 nan 0.000 0.444 341 G N 1.540 110.339 108.800 -0.002 0.000 2.446 341 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.217 341 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.217 341 G C 1.965 176.921 174.900 0.092 0.000 1.168 341 G CA 1.050 46.171 45.100 0.035 0.000 0.771 341 G HN 0.794 nan 8.290 nan 0.000 0.551 342 A N 0.121 122.991 122.820 0.084 0.000 1.972 342 A HA 0.093 4.412 4.320 -0.001 0.000 0.219 342 A C 2.340 180.068 177.584 0.241 0.000 1.169 342 A CA 1.697 53.840 52.037 0.178 0.000 0.635 342 A CB -0.319 18.782 19.000 0.168 0.000 0.810 342 A HN 0.481 nan 8.150 nan 0.000 0.446 343 L N -0.536 120.796 121.223 0.183 0.000 2.131 343 L HA 0.002 4.341 4.340 -0.001 0.000 0.206 343 L C 2.118 179.125 176.870 0.229 0.000 1.087 343 L CA 1.953 56.873 54.840 0.134 0.000 0.767 343 L CB -0.421 41.779 42.059 0.236 0.000 0.917 343 L HN 0.270 nan 8.230 nan 0.000 0.441 344 K N -0.701 119.903 120.400 0.340 0.000 2.057 344 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 344 K C 2.025 178.766 176.600 0.235 0.000 1.049 344 K CA 1.543 58.034 56.287 0.339 0.000 0.931 344 K CB -0.499 32.090 32.500 0.147 0.000 0.714 344 K HN 0.231 nan 8.250 nan 0.000 0.440 345 L N 0.792 122.135 121.223 0.200 0.000 2.042 345 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 345 L C 2.192 179.177 176.870 0.191 0.000 1.076 345 L CA 1.660 56.626 54.840 0.210 0.000 0.749 345 L CB -0.763 41.453 42.059 0.261 0.000 0.893 345 L HN 0.171 nan 8.230 nan 0.000 0.432 346 Y N -0.478 119.802 120.300 -0.034 0.000 2.081 346 Y HA -0.338 4.212 4.550 0.000 0.000 0.280 346 Y C 2.160 177.813 175.900 -0.412 0.000 1.163 346 Y CA 2.225 59.969 58.100 -0.594 0.000 1.135 346 Y CB -0.625 37.224 38.460 -1.019 0.000 0.970 346 Y HN 0.234 nan 8.280 nan 0.000 0.498 347 F N -0.073 119.782 119.950 -0.159 0.000 2.186 347 F HA -0.078 4.448 4.527 -0.001 0.000 0.299 347 F C 2.710 178.406 175.800 -0.173 0.000 1.090 347 F CA 1.681 59.566 58.000 -0.191 0.000 1.307 347 F CB -0.918 38.103 39.000 0.035 0.000 1.019 347 F HN -0.061 nan 8.300 nan 0.000 0.489 348 R N 0.409 120.963 120.500 0.089 0.000 2.105 348 R HA -0.165 4.175 4.340 -0.001 0.000 0.239 348 R C 1.278 177.568 176.300 -0.017 0.000 1.135 348 R CA 1.736 57.861 56.100 0.043 0.000 0.967 348 R CB -0.304 30.033 30.300 0.062 0.000 0.861 348 R HN 0.129 nan 8.270 nan 0.000 0.442 349 D N 0.215 120.568 120.400 -0.077 0.000 2.355 349 D HA 0.019 4.658 4.640 -0.001 0.000 0.218 349 D C 0.113 176.324 176.300 -0.148 0.000 1.004 349 D CA 0.308 54.264 54.000 -0.073 0.000 0.880 349 D CB 0.081 40.888 40.800 0.012 0.000 0.911 349 D HN 0.201 nan 8.370 nan 0.000 0.528 350 L N 2.356 123.439 121.223 -0.232 0.000 2.499 350 L HA 0.024 4.363 4.340 -0.001 0.000 0.273 350 L C -0.811 176.021 176.870 -0.065 0.000 1.195 350 L CA -0.957 53.762 54.840 -0.201 0.000 0.882 350 L CB 0.548 42.485 42.059 -0.204 0.000 1.133 350 L HN -0.089 nan 8.230 nan 0.000 0.483 351 P HA -0.076 nan 4.420 nan 0.000 0.217 351 P C 0.349 177.722 177.300 0.121 0.000 1.151 351 P CA 1.280 64.416 63.100 0.059 0.000 0.828 351 P CB 0.458 32.194 31.700 0.060 0.000 0.788 352 I N 2.060 122.674 120.570 0.074 0.000 2.362 352 I HA 0.297 4.466 4.170 -0.001 0.000 0.289 352 I C -2.240 173.843 176.117 -0.056 0.000 0.994 352 I CA -3.041 58.263 61.300 0.006 0.000 1.158 352 I CB 2.222 40.279 38.000 0.095 0.000 1.315 352 I HN -0.164 nan 8.210 nan 0.000 0.451 353 P HA 0.024 nan 4.420 nan 0.000 0.274 353 P C 0.685 177.982 177.300 -0.006 0.000 1.246 353 P CA -0.478 62.518 63.100 -0.174 0.000 0.795 353 P CB 1.282 32.798 31.700 -0.308 0.000 1.006 354 L N 1.876 123.099 121.223 0.001 0.000 2.013 354 L HA -0.082 4.257 4.340 -0.001 0.000 0.212 354 L C 1.097 178.043 176.870 0.126 0.000 1.073 354 L CA 1.759 56.635 54.840 0.060 0.000 0.753 354 L CB -0.841 41.135 42.059 -0.139 0.000 0.890 354 L HN 0.287 nan 8.230 nan 0.000 0.432 355 I N 0.761 121.270 120.570 -0.102 0.000 2.291 355 I HA 0.101 4.270 4.170 -0.001 0.000 0.292 355 I C 0.614 176.633 176.117 -0.164 0.000 1.064 355 I CA -0.358 60.812 61.300 -0.217 0.000 1.269 355 I CB 0.463 38.162 38.000 -0.502 0.000 1.418 355 I HN 0.240 nan 8.210 nan 0.000 0.485 356 T N 2.200 116.672 114.554 -0.136 0.000 2.802 356 T HA 0.049 4.399 4.350 -0.001 0.000 0.305 356 T C 1.134 175.767 174.700 -0.112 0.000 1.053 356 T CA 0.046 62.016 62.100 -0.218 0.000 1.058 356 T CB 0.612 69.339 68.868 -0.235 0.000 0.988 356 T HN 0.374 nan 8.240 nan 0.000 0.539 357 Y N 0.257 120.560 120.300 0.004 0.000 2.224 357 Y HA -0.050 4.500 4.550 -0.001 0.000 0.289 357 Y C 2.479 178.432 175.900 0.087 0.000 1.146 357 Y CA 1.420 59.533 58.100 0.022 0.000 1.182 357 Y CB -0.670 37.782 38.460 -0.014 0.000 0.983 357 Y HN 0.625 nan 8.280 nan 0.000 0.524 358 D N -0.588 119.925 120.400 0.188 0.000 2.123 358 D HA -0.087 4.552 4.640 -0.001 0.000 0.200 358 D C 2.217 178.606 176.300 0.149 0.000 0.976 358 D CA 1.448 55.531 54.000 0.138 0.000 0.831 358 D CB -0.329 40.516 40.800 0.076 0.000 0.974 358 D HN 0.311 nan 8.370 nan 0.000 0.469 359 A N -0.435 122.487 122.820 0.169 0.000 2.021 359 A HA -0.088 4.231 4.320 -0.001 0.000 0.216 359 A C 1.993 179.807 177.584 0.382 0.000 1.163 359 A CA 0.430 52.610 52.037 0.238 0.000 0.676 359 A CB -0.807 18.384 19.000 0.317 0.000 0.818 359 A HN 0.265 nan 8.150 nan 0.000 0.453 360 Y N 1.793 122.224 120.300 0.219 0.000 2.062 360 Y HA -0.266 4.283 4.550 -0.001 0.000 0.273 360 Y C -0.794 175.241 175.900 0.224 0.000 1.206 360 Y CA 3.027 61.255 58.100 0.214 0.000 1.125 360 Y CB -1.412 37.108 38.460 0.099 0.000 0.951 360 Y HN 0.287 nan 8.280 nan 0.000 0.501 361 P HA -0.187 nan 4.420 nan 0.000 0.216 361 P C 1.369 178.607 177.300 -0.104 0.000 1.150 361 P CA 2.341 65.416 63.100 -0.042 0.000 0.843 361 P CB -0.048 31.684 31.700 0.054 0.000 0.787 362 K N -1.064 119.295 120.400 -0.069 0.000 2.148 362 K HA -0.050 4.269 4.320 -0.001 0.000 0.204 362 K C 1.673 178.104 176.600 -0.283 0.000 1.050 362 K CA 1.355 57.529 56.287 -0.187 0.000 0.942 362 K CB -1.073 31.283 32.500 -0.239 0.000 0.724 362 K HN 0.046 nan 8.250 nan 0.000 0.446 363 F N 0.203 120.043 119.950 -0.183 0.000 2.146 363 F HA -0.115 4.412 4.527 -0.001 0.000 0.298 363 F C 1.901 177.546 175.800 -0.259 0.000 1.096 363 F CA 0.663 58.549 58.000 -0.191 0.000 1.275 363 F CB -0.189 38.718 39.000 -0.156 0.000 1.008 363 F HN -0.037 nan 8.300 nan 0.000 0.480 364 I N 0.248 120.692 120.570 -0.212 0.000 2.252 364 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 364 I C 2.388 178.314 176.117 -0.318 0.000 1.102 364 I CA 1.363 62.472 61.300 -0.318 0.000 1.385 364 I CB -1.275 36.482 38.000 -0.406 0.000 1.064 364 I HN 0.280 nan 8.210 nan 0.000 0.414 365 E N 1.150 121.207 120.200 -0.238 0.000 2.097 365 E HA -0.271 4.079 4.350 -0.001 0.000 0.196 365 E C 2.341 178.820 176.600 -0.202 0.000 1.000 365 E CA 2.270 58.547 56.400 -0.205 0.000 0.804 365 E CB 0.119 29.723 29.700 -0.161 0.000 0.740 365 E HN 0.543 nan 8.360 nan 0.000 0.454 366 S N 0.169 115.756 115.700 -0.189 0.000 2.383 366 S HA -0.078 4.391 4.470 -0.001 0.000 0.227 366 S C 2.186 176.701 174.600 -0.140 0.000 1.026 366 S CA 1.010 59.119 58.200 -0.153 0.000 0.981 366 S CB -0.244 62.867 63.200 -0.149 0.000 0.818 366 S HN 0.368 nan 8.310 nan 0.000 0.472 367 A N 1.639 124.354 122.820 -0.174 0.000 2.070 367 A HA 0.041 4.361 4.320 -0.001 0.000 0.220 367 A C 2.195 179.629 177.584 -0.250 0.000 1.159 367 A CA 1.384 53.318 52.037 -0.171 0.000 0.656 367 A CB -0.469 18.423 19.000 -0.181 0.000 0.800 367 A HN 0.630 nan 8.150 nan 0.000 0.453 368 K N -0.736 119.458 120.400 -0.344 0.000 2.361 368 K HA 0.226 4.546 4.320 -0.001 0.000 0.196 368 K C -0.150 176.372 176.600 -0.129 0.000 1.039 368 K CA -0.019 56.094 56.287 -0.289 0.000 1.001 368 K CB 0.031 32.334 32.500 -0.327 0.000 0.795 368 K HN 0.472 nan 8.250 nan 0.000 0.495 369 I N 1.902 122.405 120.570 -0.113 0.000 2.556 369 I HA -0.083 4.086 4.170 -0.001 0.000 0.284 369 I C 1.400 177.491 176.117 -0.043 0.000 1.114 369 I CA -0.129 61.128 61.300 -0.071 0.000 1.418 369 I CB 0.876 38.832 38.000 -0.074 0.000 1.394 369 I HN 0.074 nan 8.210 nan 0.000 0.552 370 M N 2.787 122.369 119.600 -0.029 0.000 2.357 370 M HA 0.014 4.494 4.480 -0.001 0.000 0.266 370 M C 0.560 176.851 176.300 -0.016 0.000 1.095 370 M CA 0.770 56.062 55.300 -0.014 0.000 1.156 370 M CB -0.998 31.598 32.600 -0.007 0.000 1.365 370 M HN 0.532 nan 8.290 nan 0.000 0.447 371 D N 1.631 122.018 120.400 -0.022 0.000 2.371 371 D HA 0.064 4.703 4.640 -0.001 0.000 0.256 371 D C -1.712 174.573 176.300 -0.025 0.000 1.193 371 D CA -1.464 52.523 54.000 -0.022 0.000 0.881 371 D CB 1.563 42.348 40.800 -0.025 0.000 1.143 371 D HN -0.069 nan 8.370 nan 0.000 0.473 372 P HA -0.143 nan 4.420 nan 0.000 0.215 372 P C 0.570 177.853 177.300 -0.029 0.000 1.153 372 P CA 0.982 64.070 63.100 -0.021 0.000 0.853 372 P CB 0.237 31.927 31.700 -0.016 0.000 0.788 373 D N -0.625 119.757 120.400 -0.030 0.000 2.123 373 D HA -0.122 4.517 4.640 -0.001 0.000 0.200 373 D C 1.890 178.164 176.300 -0.043 0.000 0.976 373 D CA 0.968 54.946 54.000 -0.037 0.000 0.831 373 D CB -0.386 40.394 40.800 -0.034 0.000 0.974 373 D HN 0.213 nan 8.370 nan 0.000 0.469 374 E N 0.877 121.052 120.200 -0.041 0.000 2.150 374 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 374 E C 2.050 178.618 176.600 -0.055 0.000 0.985 374 E CA 0.401 56.773 56.400 -0.047 0.000 0.814 374 E CB -0.161 29.513 29.700 -0.043 0.000 0.752 374 E HN 0.448 nan 8.360 nan 0.000 0.466 375 Q N 0.716 120.485 119.800 -0.052 0.000 2.061 375 Q HA -0.154 4.185 4.340 -0.001 0.000 0.204 375 Q C 2.370 178.333 176.000 -0.061 0.000 0.984 375 Q CA 1.141 56.909 55.803 -0.058 0.000 0.846 375 Q CB -0.100 28.611 28.738 -0.045 0.000 0.902 375 Q HN 0.229 nan 8.270 nan 0.000 0.421 376 L N 0.453 121.645 121.223 -0.051 0.000 2.046 376 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 376 L C 2.571 179.409 176.870 -0.054 0.000 1.077 376 L CA 1.592 56.400 54.840 -0.052 0.000 0.747 376 L CB -0.430 41.599 42.059 -0.050 0.000 0.896 376 L HN 0.399 nan 8.230 nan 0.000 0.432 377 E N -0.406 119.760 120.200 -0.056 0.000 2.058 377 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 377 E C 1.972 178.545 176.600 -0.044 0.000 0.997 377 E CA 2.002 58.376 56.400 -0.043 0.000 0.801 377 E CB 0.077 29.747 29.700 -0.050 0.000 0.746 377 E HN 0.407 nan 8.360 nan 0.000 0.450 378 T N 1.273 115.778 114.554 -0.082 0.000 2.821 378 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 378 T C 1.698 176.278 174.700 -0.200 0.000 1.046 378 T CA 0.804 62.826 62.100 -0.130 0.000 1.139 378 T CB -0.205 68.583 68.868 -0.132 0.000 0.871 378 T HN 0.076 nan 8.240 nan 0.000 0.454 379 L N 0.983 122.103 121.223 -0.172 0.000 2.042 379 L HA -0.085 4.254 4.340 -0.001 0.000 0.210 379 L C 2.253 178.975 176.870 -0.246 0.000 1.076 379 L CA 1.887 56.593 54.840 -0.224 0.000 0.749 379 L CB -0.950 41.048 42.059 -0.101 0.000 0.893 379 L HN 0.336 nan 8.230 nan 0.000 0.432 380 H N -0.494 118.434 119.070 -0.237 0.000 2.352 380 H HA -0.144 4.411 4.556 -0.001 0.000 0.299 380 H C 2.028 177.219 175.328 -0.228 0.000 1.097 380 H CA 2.089 57.999 56.048 -0.231 0.000 1.311 380 H CB 0.197 29.855 29.762 -0.174 0.000 1.377 380 H HN 0.361 nan 8.280 nan 0.000 0.504 381 E N 0.207 120.255 120.200 -0.254 0.000 2.106 381 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 381 E C 2.450 178.836 176.600 -0.357 0.000 0.984 381 E CA 0.889 57.120 56.400 -0.282 0.000 0.806 381 E CB -0.606 28.989 29.700 -0.175 0.000 0.750 381 E HN 0.622 nan 8.360 nan 0.000 0.458 382 A N 1.446 123.961 122.820 -0.509 0.000 1.908 382 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 382 A C 2.401 179.623 177.584 -0.603 0.000 1.181 382 A CA 1.135 52.683 52.037 -0.816 0.000 0.627 382 A CB -0.773 17.201 19.000 -1.709 0.000 0.818 382 A HN 0.183 nan 8.150 nan 0.000 0.445 383 L N -0.685 120.270 121.223 -0.448 0.000 2.079 383 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 383 L C 2.512 179.318 176.870 -0.107 0.000 1.081 383 L CA 1.695 56.462 54.840 -0.123 0.000 0.752 383 L CB -0.407 41.510 42.059 -0.236 0.000 0.896 383 L HN 0.363 nan 8.230 nan 0.000 0.433 384 K N 0.056 120.313 120.400 -0.238 0.000 2.211 384 K HA -0.109 4.211 4.320 -0.001 0.000 0.203 384 K C 1.961 178.512 176.600 -0.082 0.000 1.050 384 K CA 0.980 57.166 56.287 -0.169 0.000 0.945 384 K CB -0.122 32.247 32.500 -0.219 0.000 0.732 384 K HN 0.326 nan 8.250 nan 0.000 0.451 385 L N 1.127 122.302 121.223 -0.080 0.000 2.376 385 L HA -0.018 4.322 4.340 -0.001 0.000 0.219 385 L C 0.811 177.696 176.870 0.024 0.000 1.133 385 L CA 0.141 54.965 54.840 -0.027 0.000 0.816 385 L CB -0.282 41.758 42.059 -0.032 0.000 0.933 385 L HN 0.095 nan 8.230 nan 0.000 0.449 386 L N 0.482 121.745 121.223 0.067 0.000 2.397 386 L HA 0.193 4.533 4.340 -0.001 0.000 0.271 386 L C -1.892 175.006 176.870 0.047 0.000 1.148 386 L CA -1.944 52.941 54.840 0.074 0.000 0.825 386 L CB -0.094 42.065 42.059 0.166 0.000 1.117 386 L HN -0.200 nan 8.230 nan 0.000 0.456 387 P HA 0.049 nan 4.420 nan 0.000 0.268 387 P C -2.079 175.293 177.300 0.121 0.000 1.208 387 P CA -0.972 62.158 63.100 0.051 0.000 0.777 387 P CB 0.065 31.787 31.700 0.036 0.000 0.875 388 P HA -0.266 nan 4.420 nan 0.000 0.216 388 P C 1.247 178.614 177.300 0.112 0.000 1.157 388 P CA 2.274 65.431 63.100 0.095 0.000 0.880 388 P CB -0.329 31.411 31.700 0.068 0.000 0.791 389 A N -1.231 121.663 122.820 0.124 0.000 1.930 389 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 389 A C 2.159 179.791 177.584 0.080 0.000 1.175 389 A CA 1.377 53.464 52.037 0.084 0.000 0.627 389 A CB -1.630 17.411 19.000 0.069 0.000 0.815 389 A HN 0.264 nan 8.150 nan 0.000 0.443 390 H N -1.547 117.553 119.070 0.050 0.000 2.293 390 H HA -0.173 4.383 4.556 -0.001 0.000 0.300 390 H C 2.468 177.838 175.328 0.071 0.000 1.082 390 H CA 1.585 57.665 56.048 0.052 0.000 1.308 390 H CB -0.431 29.355 29.762 0.041 0.000 1.375 390 H HN 0.593 nan 8.280 nan 0.000 0.495 391 C N 1.331 120.767 119.300 0.228 0.000 2.401 391 C HA -0.153 4.307 4.460 -0.001 0.000 0.276 391 C C 2.873 177.962 174.990 0.165 0.000 1.233 391 C CA 1.628 60.782 59.018 0.226 0.000 1.753 391 C CB -0.594 27.271 27.740 0.209 0.000 2.029 391 C HN 0.532 nan 8.230 nan 0.000 0.478 392 E N 0.210 120.472 120.200 0.103 0.000 2.047 392 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 392 E C 2.206 178.810 176.600 0.007 0.000 0.987 392 E CA 2.289 58.716 56.400 0.046 0.000 0.799 392 E CB -0.717 28.998 29.700 0.025 0.000 0.752 392 E HN 0.590 nan 8.360 nan 0.000 0.449 393 T N 0.989 115.549 114.554 0.010 0.000 2.746 393 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 393 T C 1.688 176.391 174.700 0.005 0.000 1.039 393 T CA 1.190 63.305 62.100 0.026 0.000 1.142 393 T CB -0.357 68.545 68.868 0.056 0.000 0.866 393 T HN 0.134 nan 8.240 nan 0.000 0.444 394 L N 1.534 122.733 121.223 -0.040 0.000 2.046 394 L HA 0.019 4.359 4.340 -0.001 0.000 0.208 394 L C 2.495 179.143 176.870 -0.369 0.000 1.077 394 L CA 1.743 56.505 54.840 -0.130 0.000 0.747 394 L CB -0.556 41.514 42.059 0.019 0.000 0.896 394 L HN 0.080 nan 8.230 nan 0.000 0.432 395 R N -1.792 118.376 120.500 -0.553 0.000 2.080 395 R HA -0.276 4.063 4.340 -0.001 0.000 0.236 395 R C 2.401 178.382 176.300 -0.532 0.000 1.137 395 R CA 2.247 57.667 56.100 -1.133 0.000 0.943 395 R CB -0.788 29.149 30.300 -0.606 0.000 0.846 395 R HN 0.475 nan 8.270 nan 0.000 0.431 396 Y N 0.937 121.038 120.300 -0.331 0.000 2.145 396 Y HA -0.245 4.304 4.550 -0.002 0.000 0.286 396 Y C 2.131 177.942 175.900 -0.148 0.000 1.145 396 Y CA 1.750 59.737 58.100 -0.188 0.000 1.148 396 Y CB -0.461 37.928 38.460 -0.119 0.000 0.981 396 Y HN 0.158 nan 8.280 nan 0.000 0.507 397 L N -0.285 120.919 121.223 -0.031 0.000 2.013 397 L HA -0.303 4.036 4.340 -0.001 0.000 0.212 397 L C 2.111 178.840 176.870 -0.236 0.000 1.073 397 L CA 2.055 56.826 54.840 -0.116 0.000 0.753 397 L CB -0.813 41.115 42.059 -0.217 0.000 0.890 397 L HN 0.251 nan 8.230 nan 0.000 0.432 398 M N -0.954 118.463 119.600 -0.306 0.000 2.175 398 M HA -0.086 4.393 4.480 -0.001 0.000 0.264 398 M C 2.424 178.594 176.300 -0.217 0.000 1.063 398 M CA 1.667 56.806 55.300 -0.268 0.000 1.119 398 M CB -1.732 30.742 32.600 -0.210 0.000 1.377 398 M HN 0.444 nan 8.290 nan 0.000 0.415 399 A N -0.605 122.067 122.820 -0.248 0.000 1.883 399 A HA -0.253 4.067 4.320 -0.001 0.000 0.217 399 A C 2.055 179.541 177.584 -0.163 0.000 1.186 399 A CA 2.418 54.340 52.037 -0.192 0.000 0.624 399 A CB -1.178 17.680 19.000 -0.237 0.000 0.822 399 A HN 0.616 nan 8.150 nan 0.000 0.444 400 H N -0.110 118.786 119.070 -0.290 0.000 2.321 400 H HA -0.001 4.554 4.556 -0.001 0.000 0.300 400 H C 1.701 176.943 175.328 -0.144 0.000 1.087 400 H CA 1.939 57.858 56.048 -0.216 0.000 1.319 400 H CB -0.337 29.292 29.762 -0.222 0.000 1.379 400 H HN 0.351 nan 8.280 nan 0.000 0.501 401 L N -0.088 120.897 121.223 -0.396 0.000 2.083 401 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 401 L C 2.575 179.297 176.870 -0.247 0.000 1.083 401 L CA 1.564 56.150 54.840 -0.423 0.000 0.752 401 L CB -0.457 41.345 42.059 -0.428 0.000 0.899 401 L HN 0.252 nan 8.230 nan 0.000 0.433 402 K N 0.885 121.181 120.400 -0.174 0.000 2.032 402 K HA -0.191 4.128 4.320 -0.001 0.000 0.209 402 K C 2.156 178.716 176.600 -0.067 0.000 1.048 402 K CA 1.597 57.828 56.287 -0.093 0.000 0.927 402 K CB -0.151 32.312 32.500 -0.062 0.000 0.712 402 K HN 0.113 nan 8.250 nan 0.000 0.441 403 R N -0.111 120.340 120.500 -0.082 0.000 2.091 403 R HA -0.108 4.231 4.340 -0.001 0.000 0.238 403 R C 2.277 178.600 176.300 0.038 0.000 1.136 403 R CA 1.607 57.705 56.100 -0.003 0.000 0.959 403 R CB -0.754 29.544 30.300 -0.003 0.000 0.856 403 R HN 0.064 nan 8.270 nan 0.000 0.437 404 V N 1.165 121.014 119.914 -0.109 0.000 2.252 404 V HA -0.304 3.816 4.120 -0.001 0.000 0.249 404 V C 2.722 178.844 176.094 0.046 0.000 1.056 404 V CA 2.474 64.745 62.300 -0.048 0.000 1.022 404 V CB -1.054 30.708 31.823 -0.102 0.000 0.641 404 V HN 0.589 nan 8.190 nan 0.000 0.445 405 T N -1.616 112.941 114.554 0.006 0.000 2.881 405 T HA -0.102 4.247 4.350 -0.001 0.000 0.270 405 T C 1.726 176.447 174.700 0.036 0.000 1.068 405 T CA 1.276 63.390 62.100 0.023 0.000 1.131 405 T CB -0.476 68.391 68.868 -0.002 0.000 0.871 405 T HN 0.405 nan 8.240 nan 0.000 0.479 406 L N -0.277 120.974 121.223 0.046 0.000 2.376 406 L HA 0.089 4.428 4.340 -0.001 0.000 0.219 406 L C 1.759 178.589 176.870 -0.066 0.000 1.133 406 L CA 1.006 55.843 54.840 -0.004 0.000 0.816 406 L CB -0.470 41.584 42.059 -0.008 0.000 0.933 406 L HN 0.365 nan 8.230 nan 0.000 0.449 407 H N -1.296 117.770 119.070 -0.006 0.000 2.505 407 H HA 0.012 4.567 4.556 -0.001 0.000 0.289 407 H C 1.682 177.015 175.328 0.008 0.000 1.052 407 H CA -0.069 55.980 56.048 0.003 0.000 1.156 407 H CB 0.319 30.085 29.762 0.007 0.000 1.507 407 H HN 0.231 nan 8.280 nan 0.000 0.548 408 E N 1.222 121.467 120.200 0.076 0.000 2.171 408 E HA -0.223 4.126 4.350 -0.001 0.000 0.197 408 E C 1.421 178.045 176.600 0.040 0.000 0.997 408 E CA 0.968 57.400 56.400 0.055 0.000 0.810 408 E CB 0.237 29.956 29.700 0.031 0.000 0.738 408 E HN 0.242 nan 8.360 nan 0.000 0.467 409 K N 0.235 120.648 120.400 0.021 0.000 2.152 409 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 409 K C 1.877 178.494 176.600 0.029 0.000 1.048 409 K CA 1.143 57.438 56.287 0.014 0.000 0.933 409 K CB 0.020 32.517 32.500 -0.005 0.000 0.721 409 K HN 0.287 nan 8.250 nan 0.000 0.447 410 E N 0.355 120.586 120.200 0.052 0.000 2.099 410 E HA -0.065 4.285 4.350 -0.001 0.000 0.191 410 E C 1.514 178.150 176.600 0.058 0.000 0.962 410 E CA 0.827 57.264 56.400 0.062 0.000 0.826 410 E CB -0.254 29.506 29.700 0.100 0.000 0.788 410 E HN 0.427 nan 8.360 nan 0.000 0.461 411 N N 1.061 119.806 118.700 0.075 0.000 2.353 411 N HA -0.018 4.721 4.740 -0.001 0.000 0.185 411 N C 0.977 176.518 175.510 0.053 0.000 1.098 411 N CA 0.223 53.309 53.050 0.061 0.000 0.872 411 N CB -0.227 38.303 38.487 0.070 0.000 0.970 411 N HN 0.092 nan 8.380 nan 0.000 0.467 412 L N -2.086 119.166 121.223 0.049 0.000 4.625 412 L HA -0.196 4.144 4.340 -0.001 0.000 0.428 412 L C -0.676 176.222 176.870 0.047 0.000 1.129 412 L CA 0.532 55.396 54.840 0.040 0.000 0.978 412 L CB -1.758 40.320 42.059 0.031 0.000 2.043 412 L HN 0.249 nan 8.230 nan 0.000 0.847 413 M N 1.299 120.935 119.600 0.061 0.000 2.268 413 M HA 0.460 4.939 4.480 -0.001 0.000 0.344 413 M C 0.278 176.611 176.300 0.055 0.000 1.106 413 M CA -0.021 55.320 55.300 0.070 0.000 1.010 413 M CB 1.382 34.044 32.600 0.104 0.000 1.649 413 M HN 0.247 nan 8.290 nan 0.000 0.443 414 N N 0.963 119.691 118.700 0.047 0.000 2.701 414 N HA 0.695 5.434 4.740 -0.001 0.000 0.290 414 N C 0.411 175.939 175.510 0.031 0.000 1.338 414 N CA -0.598 52.471 53.050 0.032 0.000 0.799 414 N CB 0.279 38.781 38.487 0.026 0.000 1.491 414 N HN 0.490 nan 8.380 nan 0.000 0.540 415 A N -0.341 122.490 122.820 0.018 0.000 1.908 415 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 415 A C 1.892 179.494 177.584 0.031 0.000 1.181 415 A CA 2.015 54.060 52.037 0.014 0.000 0.627 415 A CB -1.157 17.848 19.000 0.008 0.000 0.818 415 A HN 0.892 nan 8.150 nan 0.000 0.445 416 E N -0.101 120.118 120.200 0.032 0.000 2.031 416 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 416 E C 1.826 178.454 176.600 0.046 0.000 0.994 416 E CA 1.518 57.940 56.400 0.037 0.000 0.800 416 E CB -0.190 29.528 29.700 0.031 0.000 0.752 416 E HN 0.557 nan 8.360 nan 0.000 0.447 417 N N 0.543 119.271 118.700 0.048 0.000 2.069 417 N HA -0.174 4.566 4.740 -0.001 0.000 0.191 417 N C 1.952 177.510 175.510 0.080 0.000 1.031 417 N CA 1.134 54.218 53.050 0.056 0.000 0.852 417 N CB -0.351 38.171 38.487 0.058 0.000 1.018 417 N HN 0.237 nan 8.380 nan 0.000 0.423 418 L N -0.089 121.194 121.223 0.099 0.000 2.141 418 L HA -0.031 4.309 4.340 -0.001 0.000 0.209 418 L C 2.360 179.348 176.870 0.198 0.000 1.094 418 L CA 1.099 56.042 54.840 0.171 0.000 0.763 418 L CB -0.762 41.372 42.059 0.125 0.000 0.908 418 L HN 0.223 nan 8.230 nan 0.000 0.437 419 G N 0.439 109.308 108.800 0.115 0.000 2.422 419 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 419 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 419 G C 1.578 176.532 174.900 0.090 0.000 1.146 419 G CA 0.652 45.814 45.100 0.103 0.000 0.769 419 G HN 0.296 nan 8.290 nan 0.000 0.547 420 I N 0.327 120.936 120.570 0.065 0.000 2.208 420 I HA -0.189 3.981 4.170 -0.001 0.000 0.245 420 I C 2.728 178.850 176.117 0.009 0.000 1.097 420 I CA 0.682 62.004 61.300 0.036 0.000 1.363 420 I CB -0.288 37.728 38.000 0.027 0.000 1.051 420 I HN 0.047 nan 8.210 nan 0.000 0.413 421 V N -0.001 119.908 119.914 -0.008 0.000 2.323 421 V HA -0.224 3.896 4.120 -0.001 0.000 0.244 421 V C 2.062 178.013 176.094 -0.238 0.000 1.041 421 V CA 1.888 64.098 62.300 -0.150 0.000 1.025 421 V CB -0.534 31.150 31.823 -0.233 0.000 0.656 421 V HN 0.240 nan 8.190 nan 0.000 0.451 422 F N 0.876 120.811 119.950 -0.026 0.000 2.569 422 F HA 0.233 4.759 4.527 -0.002 0.000 0.295 422 F C 2.292 178.059 175.800 -0.055 0.000 1.115 422 F CA 0.739 58.703 58.000 -0.061 0.000 1.450 422 F CB -0.933 37.990 39.000 -0.128 0.000 1.107 422 F HN 0.156 nan 8.300 nan 0.000 0.563 423 G N 1.735 110.609 108.800 0.124 0.000 2.491 423 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.218 423 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.218 423 G C -0.715 174.223 174.900 0.062 0.000 1.180 423 G CA 0.934 46.086 45.100 0.086 0.000 0.774 423 G HN 0.223 nan 8.290 nan 0.000 0.562 424 P HA 0.132 nan 4.420 nan 0.000 0.249 424 P C 1.114 178.417 177.300 0.006 0.000 1.229 424 P CA 0.929 64.040 63.100 0.019 0.000 0.788 424 P CB 0.484 32.189 31.700 0.008 0.000 1.072 425 T N -0.232 114.331 114.554 0.014 0.000 3.021 425 T HA 0.160 4.510 4.350 -0.001 0.000 0.245 425 T C 1.696 176.412 174.700 0.027 0.000 1.028 425 T CA 0.617 62.736 62.100 0.031 0.000 1.139 425 T CB -0.370 68.522 68.868 0.041 0.000 0.884 425 T HN 0.045 nan 8.240 nan 0.000 0.457 426 L N -0.304 120.925 121.223 0.010 0.000 2.418 426 L HA 0.339 4.679 4.340 -0.001 0.000 0.218 426 L C 0.579 177.386 176.870 -0.105 0.000 1.125 426 L CA 0.630 55.421 54.840 -0.082 0.000 0.835 426 L CB -0.137 41.839 42.059 -0.138 0.000 0.953 426 L HN 0.221 nan 8.230 nan 0.000 0.454 427 M N -1.063 118.498 119.600 -0.064 0.000 2.550 427 M HA 0.449 4.928 4.480 -0.001 0.000 0.292 427 M C -0.975 175.240 176.300 -0.142 0.000 1.221 427 M CA -0.331 54.919 55.300 -0.084 0.000 0.873 427 M CB 3.094 35.768 32.600 0.123 0.000 1.727 427 M HN -0.150 nan 8.290 nan 0.000 0.459 428 R N 0.658 120.963 120.500 -0.325 0.000 2.502 428 R HA 0.448 4.788 4.340 -0.001 0.000 0.300 428 R C -1.089 174.967 176.300 -0.406 0.000 0.984 428 R CA -0.555 55.407 56.100 -0.230 0.000 0.882 428 R CB 2.250 32.522 30.300 -0.046 0.000 1.180 428 R HN 0.668 nan 8.270 nan 0.000 0.444 429 S N 2.903 118.467 115.700 -0.226 0.000 2.523 429 S HA 0.242 4.712 4.470 -0.001 0.000 0.275 429 S C -1.229 173.331 174.600 -0.066 0.000 1.281 429 S CA -1.215 56.895 58.200 -0.150 0.000 1.050 429 S CB 0.670 63.895 63.200 0.041 0.000 0.937 429 S HN 0.500 nan 8.310 nan 0.000 0.492 430 P HA 0.237 nan 4.420 nan 0.000 0.255 430 P C -0.427 176.886 177.300 0.022 0.000 1.248 430 P CA 0.008 63.104 63.100 -0.007 0.000 0.807 430 P CB 0.205 31.907 31.700 0.003 0.000 1.150 431 E N 1.242 121.472 120.200 0.050 0.000 2.331 431 E HA 0.287 4.637 4.350 -0.001 0.000 0.272 431 E C 0.024 176.644 176.600 0.035 0.000 1.036 431 E CA -0.450 55.984 56.400 0.057 0.000 0.864 431 E CB 0.921 30.674 29.700 0.088 0.000 1.035 431 E HN 0.113 nan 8.360 nan 0.000 0.408 432 L N 0.431 121.671 121.223 0.028 0.000 2.401 432 L HA 0.605 4.944 4.340 -0.001 0.000 0.263 432 L C -0.767 176.116 176.870 0.021 0.000 1.004 432 L CA -0.614 54.238 54.840 0.020 0.000 0.881 432 L CB 1.010 43.075 42.059 0.011 0.000 1.219 432 L HN 0.250 nan 8.230 nan 0.000 0.441 433 D N 1.662 122.076 120.400 0.023 0.000 2.521 433 D HA 0.538 5.178 4.640 -0.001 0.000 0.195 433 D C 0.709 177.020 176.300 0.017 0.000 1.286 433 D CA 0.313 54.325 54.000 0.021 0.000 0.854 433 D CB 1.648 42.464 40.800 0.027 0.000 1.723 433 D HN 0.538 nan 8.370 nan 0.000 0.550 434 A N 3.425 126.252 122.820 0.011 0.000 1.903 434 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 434 A C 1.955 179.540 177.584 0.000 0.000 1.191 434 A CA 2.007 54.047 52.037 0.005 0.000 0.638 434 A CB -0.461 18.541 19.000 0.003 0.000 0.823 434 A HN 0.643 nan 8.150 nan 0.000 0.451 435 M N 0.011 119.612 119.600 0.002 0.000 2.132 435 M HA 0.086 4.565 4.480 -0.001 0.000 0.263 435 M C 2.153 178.447 176.300 -0.010 0.000 1.065 435 M CA 1.519 56.816 55.300 -0.006 0.000 1.122 435 M CB -1.017 31.584 32.600 0.001 0.000 1.365 435 M HN 0.380 nan 8.290 nan 0.000 0.411 436 A N -0.258 122.570 122.820 0.012 0.000 1.933 436 A HA 0.071 4.391 4.320 -0.001 0.000 0.218 436 A C 2.374 179.968 177.584 0.017 0.000 1.175 436 A CA 2.010 54.065 52.037 0.029 0.000 0.628 436 A CB -1.357 17.679 19.000 0.060 0.000 0.814 436 A HN 0.614 nan 8.150 nan 0.000 0.444 437 A N -0.021 122.808 122.820 0.014 0.000 1.877 437 A HA -0.080 4.240 4.320 -0.001 0.000 0.216 437 A C 2.161 179.734 177.584 -0.018 0.000 1.186 437 A CA 1.568 53.613 52.037 0.013 0.000 0.620 437 A CB -0.655 18.352 19.000 0.012 0.000 0.822 437 A HN 0.479 nan 8.150 nan 0.000 0.443 438 L N -0.403 120.797 121.223 -0.039 0.000 2.083 438 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 438 L C 2.369 179.155 176.870 -0.140 0.000 1.083 438 L CA 1.117 55.918 54.840 -0.065 0.000 0.752 438 L CB -0.761 41.266 42.059 -0.053 0.000 0.899 438 L HN 0.384 nan 8.230 nan 0.000 0.433 439 N N 0.343 118.927 118.700 -0.193 0.000 2.069 439 N HA -0.199 4.540 4.740 -0.001 0.000 0.191 439 N C 1.482 176.615 175.510 -0.628 0.000 1.031 439 N CA 1.588 54.358 53.050 -0.468 0.000 0.852 439 N CB -0.348 37.899 38.487 -0.400 0.000 1.018 439 N HN 0.268 nan 8.380 nan 0.000 0.423 440 D N 0.683 120.968 120.400 -0.191 0.000 2.178 440 D HA -0.034 4.605 4.640 -0.001 0.000 0.201 440 D C 2.071 178.409 176.300 0.064 0.000 0.980 440 D CA 0.375 54.423 54.000 0.079 0.000 0.842 440 D CB -0.192 40.740 40.800 0.220 0.000 0.948 440 D HN 0.303 nan 8.370 nan 0.000 0.472 441 I N 0.393 120.957 120.570 -0.011 0.000 2.179 441 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 441 I C 2.390 178.505 176.117 -0.004 0.000 1.088 441 I CA 1.093 62.399 61.300 0.010 0.000 1.357 441 I CB -0.119 37.875 38.000 -0.009 0.000 1.051 441 I HN -0.061 nan 8.210 nan 0.000 0.409 442 R N -0.325 120.120 120.500 -0.092 0.000 2.081 442 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 442 R C 2.388 178.707 176.300 0.033 0.000 1.131 442 R CA 1.434 57.492 56.100 -0.070 0.000 0.960 442 R CB -0.498 29.722 30.300 -0.134 0.000 0.856 442 R HN 0.280 nan 8.270 nan 0.000 0.436 443 Y N 1.460 121.785 120.300 0.042 0.000 2.181 443 Y HA -0.195 4.354 4.550 -0.001 0.000 0.288 443 Y C 2.392 178.319 175.900 0.045 0.000 1.146 443 Y CA 0.940 59.060 58.100 0.033 0.000 1.164 443 Y CB -0.724 37.748 38.460 0.020 0.000 0.982 443 Y HN 0.123 nan 8.280 nan 0.000 0.515 444 Q N -0.222 119.718 119.800 0.233 0.000 2.084 444 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 444 Q C 2.316 178.388 176.000 0.120 0.000 0.978 444 Q CA 1.498 57.406 55.803 0.175 0.000 0.844 444 Q CB -0.197 28.651 28.738 0.184 0.000 0.898 444 Q HN 0.457 nan 8.270 nan 0.000 0.426 445 R N 0.049 120.611 120.500 0.103 0.000 2.081 445 R HA -0.152 4.187 4.340 -0.001 0.000 0.235 445 R C 2.240 178.590 176.300 0.083 0.000 1.131 445 R CA 1.052 57.201 56.100 0.082 0.000 0.960 445 R CB -0.443 29.894 30.300 0.061 0.000 0.856 445 R HN 0.161 nan 8.270 nan 0.000 0.436 446 L N 0.845 122.129 121.223 0.102 0.000 2.046 446 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 446 L C 2.105 179.026 176.870 0.084 0.000 1.077 446 L CA 1.495 56.391 54.840 0.094 0.000 0.747 446 L CB -0.343 41.789 42.059 0.122 0.000 0.896 446 L HN -0.073 nan 8.230 nan 0.000 0.432 447 V N -1.258 118.716 119.914 0.099 0.000 2.287 447 V HA -0.313 3.807 4.120 -0.001 0.000 0.248 447 V C 2.507 178.646 176.094 0.075 0.000 1.053 447 V CA 1.783 64.145 62.300 0.103 0.000 1.027 447 V CB -0.563 31.331 31.823 0.119 0.000 0.646 447 V HN 0.330 nan 8.190 nan 0.000 0.447 448 V N -0.120 119.826 119.914 0.053 0.000 2.295 448 V HA -0.295 3.824 4.120 -0.001 0.000 0.246 448 V C 2.469 178.577 176.094 0.022 0.000 1.049 448 V CA 2.349 64.662 62.300 0.022 0.000 1.024 448 V CB -0.605 31.239 31.823 0.036 0.000 0.648 448 V HN 0.706 nan 8.190 nan 0.000 0.447 449 E N 0.048 120.271 120.200 0.039 0.000 2.085 449 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 449 E C 2.233 178.851 176.600 0.029 0.000 0.994 449 E CA 1.537 57.955 56.400 0.031 0.000 0.801 449 E CB -0.143 29.580 29.700 0.039 0.000 0.743 449 E HN 0.574 nan 8.360 nan 0.000 0.453 450 L N 0.495 121.743 121.223 0.041 0.000 2.056 450 L HA -0.174 4.166 4.340 -0.001 0.000 0.207 450 L C 2.628 179.527 176.870 0.048 0.000 1.078 450 L CA 0.693 55.556 54.840 0.038 0.000 0.749 450 L CB -0.286 41.797 42.059 0.040 0.000 0.901 450 L HN 0.257 nan 8.230 nan 0.000 0.433 451 L N -0.450 120.814 121.223 0.069 0.000 2.046 451 L HA -0.243 4.097 4.340 -0.001 0.000 0.208 451 L C 2.448 179.377 176.870 0.098 0.000 1.077 451 L CA 1.402 56.312 54.840 0.116 0.000 0.747 451 L CB -0.347 41.795 42.059 0.138 0.000 0.896 451 L HN 0.224 nan 8.230 nan 0.000 0.432 452 I N -0.342 120.242 120.570 0.023 0.000 2.163 452 I HA -0.294 3.875 4.170 -0.001 0.000 0.240 452 I C 2.510 178.632 176.117 0.009 0.000 1.081 452 I CA 1.372 62.663 61.300 -0.015 0.000 1.353 452 I CB -0.329 37.637 38.000 -0.057 0.000 1.054 452 I HN 0.143 nan 8.210 nan 0.000 0.407 453 K N 0.696 121.104 120.400 0.014 0.000 2.113 453 K HA -0.135 4.185 4.320 -0.001 0.000 0.208 453 K C 1.023 177.636 176.600 0.023 0.000 1.047 453 K CA 1.364 57.659 56.287 0.014 0.000 0.928 453 K CB -0.095 32.412 32.500 0.013 0.000 0.716 453 K HN 0.348 nan 8.250 nan 0.000 0.446 454 N N 0.432 119.155 118.700 0.039 0.000 2.282 454 N HA -0.053 4.686 4.740 -0.001 0.000 0.240 454 N C 0.727 176.284 175.510 0.077 0.000 1.182 454 N CA 0.062 53.134 53.050 0.036 0.000 0.874 454 N CB 0.875 39.370 38.487 0.012 0.000 1.126 454 N HN 0.228 nan 8.380 nan 0.000 0.516 455 E N 2.542 122.820 120.200 0.129 0.000 2.118 455 E HA -0.217 4.133 4.350 -0.001 0.000 0.195 455 E C 0.908 177.658 176.600 0.250 0.000 0.992 455 E CA 1.353 57.919 56.400 0.277 0.000 0.804 455 E CB 0.078 29.875 29.700 0.161 0.000 0.741 455 E HN 0.397 nan 8.360 nan 0.000 0.458 456 D N 1.026 121.498 120.400 0.121 0.000 2.178 456 D HA -0.189 4.450 4.640 -0.001 0.000 0.201 456 D C 2.177 178.520 176.300 0.071 0.000 0.980 456 D CA 1.591 55.643 54.000 0.086 0.000 0.842 456 D CB -0.616 40.210 40.800 0.043 0.000 0.948 456 D HN 0.588 nan 8.370 nan 0.000 0.472 457 I N -3.350 117.245 120.570 0.043 0.000 4.035 457 I HA 0.186 4.356 4.170 -0.001 0.000 0.321 457 I C 1.931 178.022 176.117 -0.043 0.000 1.289 457 I CA -0.217 61.079 61.300 -0.007 0.000 1.236 457 I CB -0.039 37.942 38.000 -0.032 0.000 1.076 457 I HN -0.174 nan 8.210 nan 0.000 0.418 458 L N 0.099 121.296 121.223 -0.044 0.000 2.477 458 L HA 0.327 4.667 4.340 -0.001 0.000 0.220 458 L C 0.186 176.850 176.870 -0.345 0.000 1.106 458 L CA 0.541 55.261 54.840 -0.200 0.000 0.851 458 L CB 0.073 41.930 42.059 -0.337 0.000 0.994 458 L HN 0.133 nan 8.230 nan 0.000 0.462 459 F N 0.000 119.993 119.950 0.072 0.000 2.286 459 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 459 F CA 0.000 58.042 58.000 0.071 0.000 1.383 459 F CB 0.000 39.032 39.000 0.053 0.000 1.145 459 F HN 0.000 nan 8.300 nan 0.000 0.574