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 2r40_1_D DATA FIRST_RESID 287 DATA SEQUENCE VPPLTANQKS LIARLVWYQE GYEQPSEEDL KRVTQTXXXX XXXXXXDMPF DATA SEQUENCE RQITEMTILT VQLIVEFAKG LPGFAKISQS DQITLLKACS SEVMMLRVAR DATA SEQUENCE RYDAATDSVL FANNQAYTRD NYRKAGMAYV IEDLLHFCRC MYSMMMDNVH DATA SEQUENCE YALLTAIVIF SDRPGLEQPL LVEEIQRYYL NTLRVYILNQ NSASPRCAVI DATA SEQUENCE FGKILGILTE IRTLGMQNSN MCISLKLKNR KLPPFLEEIW DVA 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 287 V HA 0.000 nan 4.120 nan 0.000 0.244 287 V C 0.000 176.077 176.094 -0.029 0.000 1.182 287 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 287 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 288 P HA 0.024 nan 4.420 nan 0.000 0.247 288 P C -2.475 174.803 177.300 -0.037 0.000 1.115 288 P CA 0.151 63.230 63.100 -0.035 0.000 0.799 288 P CB -0.249 31.425 31.700 -0.044 0.000 0.721 289 P HA 0.256 nan 4.420 nan 0.000 0.280 289 P C -0.500 176.789 177.300 -0.019 0.000 1.272 289 P CA -0.589 62.498 63.100 -0.022 0.000 0.819 289 P CB 0.846 32.538 31.700 -0.014 0.000 1.122 290 L N 0.776 121.997 121.223 -0.003 0.000 2.313 290 L HA 0.267 4.608 4.340 0.002 0.000 0.282 290 L C 1.221 178.095 176.870 0.007 0.000 1.092 290 L CA -0.376 54.467 54.840 0.005 0.000 0.831 290 L CB 0.018 42.105 42.059 0.047 0.000 1.159 290 L HN 0.446 nan 8.230 nan 0.000 0.442 291 T N -0.016 114.536 114.554 -0.003 0.000 2.855 291 T HA 0.158 4.509 4.350 0.002 0.000 0.314 291 T C 1.404 176.119 174.700 0.026 0.000 1.077 291 T CA -0.157 61.949 62.100 0.010 0.000 1.095 291 T CB 1.208 70.085 68.868 0.013 0.000 0.987 291 T HN 0.665 nan 8.240 nan 0.000 0.546 292 A N 2.338 125.173 122.820 0.026 0.000 1.958 292 A HA -0.194 4.127 4.320 0.002 0.000 0.221 292 A C 2.360 179.967 177.584 0.039 0.000 1.178 292 A CA 1.816 53.869 52.037 0.028 0.000 0.642 292 A CB -0.968 18.043 19.000 0.019 0.000 0.816 292 A HN 0.871 nan 8.150 nan 0.000 0.453 293 N N -0.384 118.348 118.700 0.053 0.000 2.244 293 N HA -0.125 4.616 4.740 0.002 0.000 0.183 293 N C 1.875 177.454 175.510 0.114 0.000 1.016 293 N CA 1.408 54.505 53.050 0.077 0.000 0.866 293 N CB -0.411 38.136 38.487 0.100 0.000 0.980 293 N HN 0.692 nan 8.380 nan 0.000 0.430 294 Q N 0.578 120.436 119.800 0.096 0.000 2.119 294 Q HA 0.006 4.347 4.340 0.002 0.000 0.201 294 Q C 1.765 177.801 176.000 0.059 0.000 0.972 294 Q CA 0.978 56.813 55.803 0.053 0.000 0.847 294 Q CB 0.084 28.802 28.738 -0.034 0.000 0.903 294 Q HN 0.330 nan 8.270 nan 0.000 0.433 295 K N -0.078 120.358 120.400 0.060 0.000 2.062 295 K HA -0.025 4.296 4.320 0.002 0.000 0.205 295 K C 2.303 178.941 176.600 0.064 0.000 1.051 295 K CA 1.053 57.380 56.287 0.067 0.000 0.941 295 K CB 0.049 32.585 32.500 0.060 0.000 0.719 295 K HN -0.015 nan 8.250 nan 0.000 0.440 296 S N 1.583 117.316 115.700 0.055 0.000 2.382 296 S HA -0.140 4.331 4.470 0.002 0.000 0.228 296 S C 1.832 176.472 174.600 0.066 0.000 1.027 296 S CA 0.967 59.197 58.200 0.050 0.000 0.991 296 S CB -0.171 63.049 63.200 0.033 0.000 0.823 296 S HN 0.188 nan 8.310 nan 0.000 0.469 297 L N 1.431 122.698 121.223 0.074 0.000 2.027 297 L HA 0.014 4.355 4.340 0.002 0.000 0.206 297 L C 1.955 178.895 176.870 0.117 0.000 1.074 297 L CA 1.522 56.417 54.840 0.091 0.000 0.745 297 L CB -0.365 41.751 42.059 0.095 0.000 0.898 297 L HN 0.262 nan 8.230 nan 0.000 0.433 298 I N -0.571 120.055 120.570 0.093 0.000 2.179 298 I HA -0.304 3.867 4.170 0.002 0.000 0.242 298 I C 2.576 178.759 176.117 0.109 0.000 1.088 298 I CA 1.251 62.596 61.300 0.076 0.000 1.357 298 I CB -0.511 37.496 38.000 0.011 0.000 1.051 298 I HN 0.363 nan 8.210 nan 0.000 0.409 299 A N 0.476 123.362 122.820 0.111 0.000 1.902 299 A HA -0.244 4.077 4.320 0.002 0.000 0.217 299 A C 2.438 180.141 177.584 0.200 0.000 1.181 299 A CA 1.687 53.803 52.037 0.133 0.000 0.623 299 A CB -0.633 18.422 19.000 0.091 0.000 0.818 299 A HN 0.342 nan 8.150 nan 0.000 0.443 300 R N -0.174 120.440 120.500 0.190 0.000 2.080 300 R HA -0.097 4.244 4.340 0.002 0.000 0.236 300 R C 1.991 178.509 176.300 0.365 0.000 1.137 300 R CA 1.701 57.966 56.100 0.274 0.000 0.943 300 R CB -0.412 29.999 30.300 0.185 0.000 0.846 300 R HN 0.523 nan 8.270 nan 0.000 0.431 301 L N 0.417 121.791 121.223 0.253 0.000 2.083 301 L HA -0.143 4.198 4.340 0.002 0.000 0.209 301 L C 2.511 179.598 176.870 0.362 0.000 1.083 301 L CA 1.047 56.048 54.840 0.268 0.000 0.752 301 L CB -0.552 41.652 42.059 0.242 0.000 0.899 301 L HN 0.136 nan 8.230 nan 0.000 0.433 302 V N -0.665 119.420 119.914 0.285 0.000 2.407 302 V HA -0.297 3.824 4.120 0.002 0.000 0.248 302 V C 2.164 178.431 176.094 0.288 0.000 1.055 302 V CA 1.777 64.230 62.300 0.254 0.000 1.049 302 V CB -0.551 31.385 31.823 0.188 0.000 0.662 302 V HN 0.629 nan 8.190 nan 0.000 0.455 303 W N -0.221 121.166 121.300 0.145 0.000 2.379 303 W HA -0.216 4.446 4.660 0.003 0.000 0.307 303 W C 2.405 178.952 176.519 0.046 0.000 1.200 303 W CA 1.571 58.958 57.345 0.069 0.000 1.297 303 W CB -0.461 29.019 29.460 0.033 0.000 1.140 303 W HN 0.310 nan 8.180 nan 0.000 0.507 304 Y N 1.139 121.513 120.300 0.123 0.000 2.242 304 Y HA -0.281 4.270 4.550 0.001 0.000 0.291 304 Y C 2.960 179.001 175.900 0.235 0.000 1.137 304 Y CA 2.561 60.706 58.100 0.076 0.000 1.181 304 Y CB -0.920 37.638 38.460 0.162 0.000 0.989 304 Y HN 0.113 nan 8.280 nan 0.000 0.527 305 Q N 0.192 120.296 119.800 0.506 0.000 2.030 305 Q HA -0.265 4.076 4.340 0.002 0.000 0.204 305 Q C 1.868 177.932 176.000 0.107 0.000 0.986 305 Q CA 2.044 58.053 55.803 0.344 0.000 0.843 305 Q CB -0.051 28.855 28.738 0.281 0.000 0.904 305 Q HN 0.288 nan 8.270 nan 0.000 0.420 306 E N -0.706 119.481 120.200 -0.020 0.000 2.216 306 E HA -0.001 4.350 4.350 0.002 0.000 0.192 306 E C 1.630 178.067 176.600 -0.272 0.000 0.988 306 E CA 0.968 57.300 56.400 -0.114 0.000 0.834 306 E CB -0.298 29.335 29.700 -0.111 0.000 0.772 306 E HN 0.543 nan 8.360 nan 0.000 0.479 307 G N -0.991 107.498 108.800 -0.518 0.000 2.471 307 G HA2 -0.220 3.741 3.960 0.002 0.000 0.219 307 G HA3 -0.220 3.741 3.960 0.002 0.000 0.219 307 G C 0.601 175.155 174.900 -0.577 0.000 1.125 307 G CA 0.621 45.284 45.100 -0.728 0.000 0.775 307 G HN 0.248 nan 8.290 nan 0.000 0.548 308 Y N -0.869 119.385 120.300 -0.077 0.000 2.612 308 Y HA 0.362 4.913 4.550 0.001 0.000 0.250 308 Y C 1.844 177.731 175.900 -0.022 0.000 1.175 308 Y CA -0.881 57.213 58.100 -0.011 0.000 1.205 308 Y CB 0.629 39.152 38.460 0.105 0.000 1.201 308 Y HN 0.131 nan 8.280 nan 0.000 0.532 309 E N 0.544 120.787 120.200 0.072 0.000 2.371 309 E HA 0.022 4.373 4.350 0.002 0.000 0.194 309 E C 0.067 176.677 176.600 0.017 0.000 1.012 309 E CA 0.718 57.145 56.400 0.044 0.000 0.860 309 E CB 0.341 30.058 29.700 0.028 0.000 0.811 309 E HN 0.379 nan 8.360 nan 0.000 0.502 310 Q N 0.055 119.860 119.800 0.008 0.000 2.397 310 Q HA 0.367 4.708 4.340 0.002 0.000 0.275 310 Q C -2.468 173.534 176.000 0.004 0.000 1.090 310 Q CA -2.452 53.347 55.803 -0.006 0.000 0.809 310 Q CB 2.240 30.968 28.738 -0.016 0.000 1.362 310 Q HN 0.015 nan 8.270 nan 0.000 0.431 311 P HA -0.039 nan 4.420 nan 0.000 0.269 311 P C -0.450 176.845 177.300 -0.008 0.000 1.215 311 P CA -0.095 63.000 63.100 -0.009 0.000 0.780 311 P CB 0.567 32.245 31.700 -0.036 0.000 0.898 312 S N 0.921 116.620 115.700 -0.002 0.000 2.559 312 S HA -0.048 4.423 4.470 0.002 0.000 0.282 312 S C 1.175 175.767 174.600 -0.013 0.000 1.336 312 S CA -0.072 58.123 58.200 -0.008 0.000 1.037 312 S CB 0.170 63.369 63.200 -0.001 0.000 0.853 312 S HN 0.336 nan 8.310 nan 0.000 0.523 313 E N 1.789 121.981 120.200 -0.013 0.000 2.086 313 E HA -0.236 4.115 4.350 0.002 0.000 0.200 313 E C 2.107 178.702 176.600 -0.008 0.000 1.012 313 E CA 2.289 58.683 56.400 -0.010 0.000 0.812 313 E CB -0.480 29.215 29.700 -0.009 0.000 0.743 313 E HN 1.000 nan 8.360 nan 0.000 0.453 314 E N 0.540 120.735 120.200 -0.009 0.000 2.072 314 E HA -0.185 4.166 4.350 0.002 0.000 0.191 314 E C 1.425 178.015 176.600 -0.015 0.000 0.985 314 E CA 1.344 57.738 56.400 -0.009 0.000 0.801 314 E CB -0.243 29.453 29.700 -0.008 0.000 0.750 314 E HN 0.083 nan 8.360 nan 0.000 0.452 315 D N 0.864 121.252 120.400 -0.020 0.000 2.104 315 D HA -0.161 4.480 4.640 0.002 0.000 0.194 315 D C 1.979 178.260 176.300 -0.032 0.000 0.994 315 D CA 0.983 54.963 54.000 -0.033 0.000 0.830 315 D CB -0.316 40.459 40.800 -0.041 0.000 0.959 315 D HN 0.174 nan 8.370 nan 0.000 0.452 316 L N 1.096 122.305 121.223 -0.024 0.000 2.083 316 L HA -0.110 4.231 4.340 0.002 0.000 0.209 316 L C 1.984 178.850 176.870 -0.006 0.000 1.083 316 L CA 1.750 56.581 54.840 -0.016 0.000 0.752 316 L CB -0.358 41.696 42.059 -0.008 0.000 0.899 316 L HN -0.124 nan 8.230 nan 0.000 0.433 317 K N -0.776 119.621 120.400 -0.005 0.000 2.103 317 K HA -0.183 4.138 4.320 0.002 0.000 0.204 317 K C 2.404 179.002 176.600 -0.004 0.000 1.052 317 K CA 0.945 57.232 56.287 -0.001 0.000 0.945 317 K CB -0.098 32.402 32.500 -0.001 0.000 0.722 317 K HN 0.274 nan 8.250 nan 0.000 0.443 318 R N 0.464 120.958 120.500 -0.011 0.000 2.081 318 R HA -0.114 4.227 4.340 0.002 0.000 0.235 318 R C 2.059 178.350 176.300 -0.014 0.000 1.131 318 R CA 1.487 57.579 56.100 -0.014 0.000 0.960 318 R CB -0.127 30.160 30.300 -0.022 0.000 0.856 318 R HN 0.054 nan 8.270 nan 0.000 0.436 319 V N 0.384 120.287 119.914 -0.019 0.000 2.323 319 V HA -0.198 3.923 4.120 0.002 0.000 0.244 319 V C 2.447 178.542 176.094 0.002 0.000 1.041 319 V CA 2.209 64.498 62.300 -0.018 0.000 1.025 319 V CB -0.617 31.185 31.823 -0.035 0.000 0.656 319 V HN 0.627 nan 8.190 nan 0.000 0.451 320 T N -2.000 112.560 114.554 0.010 0.000 3.072 320 T HA -0.188 4.163 4.350 0.002 0.000 0.266 320 T C 1.237 175.949 174.700 0.020 0.000 1.127 320 T CA 0.523 62.639 62.100 0.026 0.000 1.107 320 T CB -0.479 68.409 68.868 0.033 0.000 0.910 320 T HN 0.478 nan 8.240 nan 0.000 0.513 321 Q N 2.798 122.604 119.800 0.011 0.000 2.737 321 Q HA 0.108 4.449 4.340 0.002 0.000 0.224 321 Q C -0.400 175.607 176.000 0.012 0.000 1.325 321 Q CA 0.226 56.035 55.803 0.009 0.000 0.868 321 Q CB -0.781 27.960 28.738 0.004 0.000 1.711 321 Q HN 0.780 nan 8.270 nan 0.000 0.540 334 M N 0.159 119.824 119.600 0.109 0.000 2.091 334 M HA 0.014 4.495 4.480 0.002 0.000 0.259 334 M C -0.809 175.569 176.300 0.130 0.000 1.076 334 M CA 1.765 57.125 55.300 0.100 0.000 1.111 334 M CB -1.644 30.991 32.600 0.059 0.000 1.291 334 M HN 0.053 nan 8.290 nan 0.000 0.417 335 P HA -0.202 nan 4.420 nan 0.000 0.216 335 P C 1.681 179.071 177.300 0.151 0.000 1.157 335 P CA 1.381 64.569 63.100 0.148 0.000 0.880 335 P CB -0.442 31.318 31.700 0.100 0.000 0.791 336 F N 0.365 120.339 119.950 0.042 0.000 2.126 336 F HA -0.194 4.333 4.527 0.000 0.000 0.299 336 F C 2.383 178.208 175.800 0.041 0.000 1.096 336 F CA 1.533 59.555 58.000 0.036 0.000 1.255 336 F CB -0.303 38.718 39.000 0.036 0.000 0.997 336 F HN -0.316 nan 8.300 nan 0.000 0.479 337 R N 0.485 121.044 120.500 0.099 0.000 2.090 337 R HA -0.074 4.267 4.340 0.002 0.000 0.228 337 R C 2.302 178.567 176.300 -0.059 0.000 1.110 337 R CA 1.600 57.699 56.100 -0.003 0.000 0.973 337 R CB -0.551 29.815 30.300 0.110 0.000 0.869 337 R HN 0.436 nan 8.270 nan 0.000 0.440 338 Q N -0.224 119.588 119.800 0.020 0.000 2.002 338 Q HA -0.182 4.159 4.340 0.002 0.000 0.204 338 Q C 2.149 178.136 176.000 -0.021 0.000 0.988 338 Q CA 1.965 57.800 55.803 0.053 0.000 0.843 338 Q CB -0.274 28.582 28.738 0.197 0.000 0.908 338 Q HN 0.349 nan 8.270 nan 0.000 0.420 339 I N 0.988 121.533 120.570 -0.042 0.000 2.118 339 I HA -0.327 3.844 4.170 0.002 0.000 0.241 339 I C 2.801 178.798 176.117 -0.199 0.000 1.070 339 I CA 1.816 63.043 61.300 -0.122 0.000 1.327 339 I CB -0.765 37.133 38.000 -0.171 0.000 1.034 339 I HN 0.444 nan 8.210 nan 0.000 0.405 340 T N -1.737 112.633 114.554 -0.307 0.000 2.737 340 T HA -0.145 4.206 4.350 0.002 0.000 0.265 340 T C 1.755 176.343 174.700 -0.188 0.000 1.038 340 T CA 0.983 62.911 62.100 -0.285 0.000 1.144 340 T CB -0.352 68.226 68.868 -0.483 0.000 0.866 340 T HN 0.240 nan 8.240 nan 0.000 0.434 341 E N 0.911 121.008 120.200 -0.171 0.000 2.110 341 E HA -0.032 4.319 4.350 0.002 0.000 0.193 341 E C 2.229 178.735 176.600 -0.157 0.000 0.988 341 E CA 0.943 57.258 56.400 -0.142 0.000 0.804 341 E CB -0.294 29.348 29.700 -0.097 0.000 0.745 341 E HN 0.459 nan 8.360 nan 0.000 0.458 342 M N 0.253 119.751 119.600 -0.169 0.000 2.229 342 M HA -0.061 4.419 4.480 0.002 0.000 0.264 342 M C 2.104 178.278 176.300 -0.211 0.000 1.063 342 M CA 1.147 56.317 55.300 -0.218 0.000 1.114 342 M CB -1.253 31.136 32.600 -0.351 0.000 1.387 342 M HN -0.025 nan 8.290 nan 0.000 0.420 343 T N 1.105 115.556 114.554 -0.171 0.000 2.867 343 T HA -0.002 4.349 4.350 0.002 0.000 0.268 343 T C 1.984 176.632 174.700 -0.087 0.000 1.057 343 T CA 0.913 62.966 62.100 -0.079 0.000 1.136 343 T CB -0.138 68.746 68.868 0.027 0.000 0.874 343 T HN 0.294 nan 8.240 nan 0.000 0.466 344 I N 0.869 121.341 120.570 -0.164 0.000 2.142 344 I HA -0.159 4.012 4.170 0.002 0.000 0.240 344 I C 2.302 178.222 176.117 -0.329 0.000 1.078 344 I CA 1.319 62.429 61.300 -0.316 0.000 1.343 344 I CB -0.439 37.296 38.000 -0.441 0.000 1.046 344 I HN 0.204 nan 8.210 nan 0.000 0.405 345 L N 0.021 121.097 121.223 -0.245 0.000 2.042 345 L HA -0.220 4.120 4.340 0.002 0.000 0.210 345 L C 2.668 179.463 176.870 -0.126 0.000 1.076 345 L CA 1.653 56.381 54.840 -0.187 0.000 0.749 345 L CB -1.058 40.912 42.059 -0.148 0.000 0.893 345 L HN 0.295 nan 8.230 nan 0.000 0.432 346 T N -0.441 114.049 114.554 -0.107 0.000 2.684 346 T HA -0.166 4.185 4.350 0.002 0.000 0.267 346 T C 2.006 176.693 174.700 -0.021 0.000 1.036 346 T CA 1.461 63.525 62.100 -0.061 0.000 1.148 346 T CB -0.298 68.537 68.868 -0.055 0.000 0.863 346 T HN 0.069 nan 8.240 nan 0.000 0.436 347 V N 1.555 121.474 119.914 0.008 0.000 2.343 347 V HA -0.226 3.895 4.120 0.002 0.000 0.247 347 V C 2.627 178.756 176.094 0.059 0.000 1.051 347 V CA 1.657 63.997 62.300 0.068 0.000 1.036 347 V CB -0.747 31.153 31.823 0.128 0.000 0.654 347 V HN 0.515 nan 8.190 nan 0.000 0.451 348 Q N -0.855 118.949 119.800 0.007 0.000 2.135 348 Q HA -0.215 4.126 4.340 0.002 0.000 0.204 348 Q C 2.237 178.191 176.000 -0.077 0.000 0.981 348 Q CA 1.370 57.159 55.803 -0.024 0.000 0.856 348 Q CB -0.219 28.446 28.738 -0.121 0.000 0.902 348 Q HN 0.393 nan 8.270 nan 0.000 0.425 349 L N 0.124 121.301 121.223 -0.078 0.000 2.093 349 L HA -0.120 4.221 4.340 0.002 0.000 0.208 349 L C 2.041 178.835 176.870 -0.127 0.000 1.085 349 L CA 1.460 56.238 54.840 -0.104 0.000 0.755 349 L CB -0.688 41.364 42.059 -0.011 0.000 0.904 349 L HN 0.257 nan 8.230 nan 0.000 0.435 350 I N -1.531 119.000 120.570 -0.065 0.000 2.179 350 I HA -0.290 3.881 4.170 0.002 0.000 0.242 350 I C 2.389 178.459 176.117 -0.079 0.000 1.088 350 I CA 0.846 62.116 61.300 -0.050 0.000 1.357 350 I CB -0.318 37.669 38.000 -0.021 0.000 1.051 350 I HN -0.008 nan 8.210 nan 0.000 0.409 351 V N 0.616 120.473 119.914 -0.095 0.000 2.282 351 V HA -0.288 3.833 4.120 0.002 0.000 0.249 351 V C 2.492 178.455 176.094 -0.219 0.000 1.057 351 V CA 1.873 64.093 62.300 -0.133 0.000 1.032 351 V CB -0.651 31.139 31.823 -0.055 0.000 0.645 351 V HN 0.428 nan 8.190 nan 0.000 0.447 352 E N -0.796 119.234 120.200 -0.283 0.000 2.107 352 E HA -0.165 4.186 4.350 0.002 0.000 0.191 352 E C 1.983 178.313 176.600 -0.451 0.000 0.982 352 E CA 1.100 57.230 56.400 -0.450 0.000 0.809 352 E CB -0.351 28.898 29.700 -0.751 0.000 0.756 352 E HN 0.642 nan 8.360 nan 0.000 0.459 353 F N 1.983 121.629 119.950 -0.507 0.000 2.069 353 F HA -0.245 4.283 4.527 0.002 0.000 0.298 353 F C 2.343 177.959 175.800 -0.307 0.000 1.113 353 F CA 1.808 59.708 58.000 -0.167 0.000 1.214 353 F CB -0.401 38.557 39.000 -0.070 0.000 0.978 353 F HN -0.001 nan 8.300 nan 0.000 0.474 354 A N 0.237 122.880 122.820 -0.296 0.000 1.903 354 A HA -0.307 4.014 4.320 0.002 0.000 0.219 354 A C 2.203 179.138 177.584 -1.082 0.000 1.191 354 A CA 2.379 53.964 52.037 -0.753 0.000 0.638 354 A CB -0.877 17.616 19.000 -0.844 0.000 0.823 354 A HN 0.525 nan 8.150 nan 0.000 0.451 355 K N -1.088 118.867 120.400 -0.741 0.000 2.211 355 K HA -0.034 4.287 4.320 0.002 0.000 0.203 355 K C 1.834 178.277 176.600 -0.262 0.000 1.050 355 K CA 0.812 56.859 56.287 -0.401 0.000 0.945 355 K CB -0.277 32.137 32.500 -0.143 0.000 0.732 355 K HN 0.485 nan 8.250 nan 0.000 0.451 356 G N 0.695 109.241 108.800 -0.423 0.000 2.813 356 G HA2 0.005 3.966 3.960 0.002 0.000 0.209 356 G HA3 0.005 3.966 3.960 0.002 0.000 0.209 356 G C 0.369 174.850 174.900 -0.699 0.000 1.150 356 G CA -0.168 44.515 45.100 -0.696 0.000 0.785 356 G HN 0.050 nan 8.290 nan 0.000 0.535 357 L N 1.709 122.630 121.223 -0.503 0.000 2.360 357 L HA 0.238 4.579 4.340 0.002 0.000 0.276 357 L C -2.067 174.840 176.870 0.062 0.000 1.121 357 L CA -1.790 52.916 54.840 -0.224 0.000 0.845 357 L CB 1.133 43.124 42.059 -0.114 0.000 1.143 357 L HN -0.084 nan 8.230 nan 0.000 0.452 358 P HA 0.106 nan 4.420 nan 0.000 0.267 358 P C 0.715 178.097 177.300 0.138 0.000 1.205 358 P CA 0.507 63.656 63.100 0.082 0.000 0.765 358 P CB 1.019 32.717 31.700 -0.003 0.000 0.828 359 G N 2.130 110.976 108.800 0.077 0.000 2.339 359 G HA2 -0.328 3.633 3.960 0.002 0.000 0.209 359 G HA3 -0.328 3.633 3.960 0.002 0.000 0.209 359 G C 0.876 175.897 174.900 0.202 0.000 1.015 359 G CA -0.042 45.061 45.100 0.005 0.000 0.635 359 G HN 0.454 nan 8.290 nan 0.000 0.499 360 F N 2.375 122.475 119.950 0.249 0.000 2.146 360 F HA 0.339 4.868 4.527 0.002 0.000 0.298 360 F C 2.776 178.638 175.800 0.104 0.000 1.096 360 F CA 2.549 60.698 58.000 0.249 0.000 1.275 360 F CB -0.202 38.887 39.000 0.148 0.000 1.008 360 F HN 0.332 nan 8.300 nan 0.000 0.480 361 A N -0.606 122.326 122.820 0.188 0.000 2.172 361 A HA -0.090 4.231 4.320 0.002 0.000 0.216 361 A C 1.928 179.514 177.584 0.003 0.000 1.154 361 A CA 0.883 52.965 52.037 0.075 0.000 0.701 361 A CB -0.473 18.578 19.000 0.085 0.000 0.789 361 A HN 0.197 nan 8.150 nan 0.000 0.465 362 K N -0.358 120.039 120.400 -0.005 0.000 2.426 362 K HA 0.254 4.575 4.320 0.002 0.000 0.193 362 K C 0.012 176.579 176.600 -0.056 0.000 1.028 362 K CA 0.264 56.532 56.287 -0.031 0.000 1.047 362 K CB 0.038 32.517 32.500 -0.035 0.000 0.821 362 K HN 0.502 nan 8.250 nan 0.000 0.513 363 I N 2.003 122.513 120.570 -0.101 0.000 2.392 363 I HA 0.015 4.186 4.170 0.002 0.000 0.295 363 I C 0.677 176.702 176.117 -0.153 0.000 0.985 363 I CA -0.684 60.533 61.300 -0.139 0.000 1.221 363 I CB 1.601 39.469 38.000 -0.221 0.000 1.366 363 I HN -0.044 nan 8.210 nan 0.000 0.467 364 S N 4.108 119.744 115.700 -0.107 0.000 2.566 364 S HA -0.050 4.421 4.470 0.002 0.000 0.280 364 S C 0.860 175.397 174.600 -0.104 0.000 1.343 364 S CA -0.170 57.980 58.200 -0.085 0.000 1.036 364 S CB 1.083 64.248 63.200 -0.057 0.000 0.866 364 S HN 0.781 nan 8.310 nan 0.000 0.526 365 Q N 1.260 121.016 119.800 -0.073 0.000 2.135 365 Q HA -0.136 4.205 4.340 0.002 0.000 0.204 365 Q C 2.285 178.249 176.000 -0.059 0.000 0.981 365 Q CA 1.822 57.588 55.803 -0.062 0.000 0.856 365 Q CB -0.464 28.253 28.738 -0.034 0.000 0.902 365 Q HN 0.897 nan 8.270 nan 0.000 0.425 366 S N -0.253 115.416 115.700 -0.051 0.000 2.383 366 S HA -0.148 4.323 4.470 0.002 0.000 0.227 366 S C 1.226 175.797 174.600 -0.049 0.000 1.026 366 S CA 1.533 59.708 58.200 -0.042 0.000 0.981 366 S CB -0.219 62.961 63.200 -0.032 0.000 0.818 366 S HN 0.438 nan 8.310 nan 0.000 0.472 367 D N 0.888 121.246 120.400 -0.069 0.000 2.234 367 D HA 0.023 4.664 4.640 0.002 0.000 0.205 367 D C 2.253 178.487 176.300 -0.112 0.000 0.962 367 D CA 0.669 54.624 54.000 -0.074 0.000 0.855 367 D CB -0.281 40.475 40.800 -0.072 0.000 0.951 367 D HN 0.565 nan 8.370 nan 0.000 0.500 368 Q N 0.196 119.890 119.800 -0.176 0.000 2.050 368 Q HA -0.119 4.222 4.340 0.002 0.000 0.202 368 Q C 2.392 178.382 176.000 -0.017 0.000 0.980 368 Q CA 0.866 56.536 55.803 -0.222 0.000 0.840 368 Q CB -0.060 28.510 28.738 -0.279 0.000 0.898 368 Q HN 0.377 nan 8.270 nan 0.000 0.424 369 I N 0.281 120.840 120.570 -0.019 0.000 2.179 369 I HA -0.281 3.890 4.170 0.002 0.000 0.242 369 I C 1.864 177.982 176.117 0.001 0.000 1.088 369 I CA 1.540 62.838 61.300 -0.003 0.000 1.357 369 I CB -0.239 37.748 38.000 -0.022 0.000 1.051 369 I HN 0.130 nan 8.210 nan 0.000 0.409 370 T N 2.075 116.624 114.554 -0.008 0.000 2.665 370 T HA -0.226 4.124 4.350 0.002 0.000 0.268 370 T C 1.891 176.600 174.700 0.015 0.000 1.035 370 T CA 2.208 64.309 62.100 0.001 0.000 1.151 370 T CB -0.525 68.339 68.868 -0.006 0.000 0.862 370 T HN 0.351 nan 8.240 nan 0.000 0.438 371 L N 0.089 121.322 121.223 0.016 0.000 2.017 371 L HA -0.030 4.311 4.340 0.002 0.000 0.208 371 L C 2.586 179.488 176.870 0.055 0.000 1.073 371 L CA 1.167 56.028 54.840 0.035 0.000 0.745 371 L CB -0.554 41.530 42.059 0.043 0.000 0.894 371 L HN 0.258 nan 8.230 nan 0.000 0.432 372 L N -0.469 120.804 121.223 0.083 0.000 2.056 372 L HA -0.194 4.147 4.340 0.002 0.000 0.207 372 L C 2.697 179.601 176.870 0.057 0.000 1.078 372 L CA 1.271 56.153 54.840 0.068 0.000 0.749 372 L CB -0.403 41.704 42.059 0.080 0.000 0.901 372 L HN 0.240 nan 8.230 nan 0.000 0.433 373 K N -0.001 120.428 120.400 0.049 0.000 2.057 373 K HA -0.100 4.221 4.320 0.002 0.000 0.206 373 K C 2.170 178.854 176.600 0.140 0.000 1.050 373 K CA 1.339 57.677 56.287 0.085 0.000 0.935 373 K CB -0.162 32.366 32.500 0.046 0.000 0.715 373 K HN 0.255 nan 8.250 nan 0.000 0.439 374 A N 1.157 124.023 122.820 0.077 0.000 1.968 374 A HA -0.142 4.179 4.320 0.002 0.000 0.217 374 A C 2.453 180.059 177.584 0.037 0.000 1.169 374 A CA 1.558 53.626 52.037 0.051 0.000 0.638 374 A CB -0.665 18.351 19.000 0.026 0.000 0.812 374 A HN 0.615 nan 8.150 nan 0.000 0.446 375 C N -1.156 118.169 119.300 0.042 0.000 2.674 375 C HA 0.189 4.650 4.460 0.002 0.000 0.276 375 C C 2.863 177.874 174.990 0.034 0.000 1.300 375 C CA 0.745 59.771 59.018 0.013 0.000 1.732 375 C CB -0.792 26.938 27.740 -0.016 0.000 2.076 375 C HN 0.628 nan 8.230 nan 0.000 0.548 376 S N 3.126 118.892 115.700 0.110 0.000 2.382 376 S HA -0.187 4.284 4.470 0.002 0.000 0.228 376 S C 1.869 176.596 174.600 0.213 0.000 1.027 376 S CA 2.079 60.383 58.200 0.172 0.000 0.991 376 S CB -1.107 62.237 63.200 0.240 0.000 0.823 376 S HN 0.947 nan 8.310 nan 0.000 0.469 377 S N 1.669 117.461 115.700 0.154 0.000 2.428 377 S HA -0.001 4.470 4.470 0.002 0.000 0.230 377 S C 1.723 176.249 174.600 -0.123 0.000 1.014 377 S CA 0.747 58.884 58.200 -0.105 0.000 0.957 377 S CB -0.527 62.302 63.200 -0.619 0.000 0.784 377 S HN 0.679 nan 8.310 nan 0.000 0.499 378 E N 0.933 121.076 120.200 -0.095 0.000 2.072 378 E HA -0.028 4.323 4.350 0.002 0.000 0.190 378 E C 2.041 178.599 176.600 -0.070 0.000 0.982 378 E CA 1.149 57.484 56.400 -0.108 0.000 0.803 378 E CB -0.258 29.390 29.700 -0.086 0.000 0.755 378 E HN 0.392 nan 8.360 nan 0.000 0.453 379 V N 1.516 121.410 119.914 -0.033 0.000 2.515 379 V HA -0.244 3.877 4.120 0.002 0.000 0.250 379 V C 2.310 178.409 176.094 0.009 0.000 1.058 379 V CA 1.518 63.803 62.300 -0.024 0.000 1.064 379 V CB -0.348 31.444 31.823 -0.052 0.000 0.675 379 V HN 0.337 nan 8.190 nan 0.000 0.461 380 M N -0.743 118.866 119.600 0.014 0.000 2.213 380 M HA -0.184 4.297 4.480 0.002 0.000 0.263 380 M C 2.044 178.355 176.300 0.018 0.000 1.062 380 M CA 1.714 57.032 55.300 0.031 0.000 1.105 380 M CB -0.060 32.579 32.600 0.065 0.000 1.385 380 M HN 0.201 nan 8.290 nan 0.000 0.417 381 M N 0.071 119.652 119.600 -0.032 0.000 2.254 381 M HA -0.071 4.410 4.480 0.002 0.000 0.265 381 M C 1.954 178.348 176.300 0.156 0.000 1.066 381 M CA 1.359 56.622 55.300 -0.062 0.000 1.123 381 M CB -1.230 31.151 32.600 -0.364 0.000 1.388 381 M HN 0.373 nan 8.290 nan 0.000 0.425 382 L N -0.775 120.557 121.223 0.181 0.000 2.072 382 L HA -0.144 4.197 4.340 0.002 0.000 0.205 382 L C 2.582 179.575 176.870 0.205 0.000 1.079 382 L CA 0.953 55.975 54.840 0.302 0.000 0.752 382 L CB -0.662 41.629 42.059 0.387 0.000 0.906 382 L HN 0.270 nan 8.230 nan 0.000 0.436 383 R N -0.314 120.286 120.500 0.166 0.000 2.120 383 R HA -0.129 4.212 4.340 0.002 0.000 0.234 383 R C 2.303 178.633 176.300 0.049 0.000 1.123 383 R CA 1.266 57.415 56.100 0.082 0.000 0.975 383 R CB -0.509 29.832 30.300 0.068 0.000 0.866 383 R HN 0.242 nan 8.270 nan 0.000 0.446 384 V N 0.715 120.683 119.914 0.090 0.000 2.488 384 V HA -0.057 4.064 4.120 0.002 0.000 0.246 384 V C 2.129 178.324 176.094 0.168 0.000 1.046 384 V CA 1.762 64.136 62.300 0.124 0.000 1.053 384 V CB -0.209 31.692 31.823 0.131 0.000 0.679 384 V HN 0.338 nan 8.190 nan 0.000 0.458 385 A N 0.252 123.173 122.820 0.168 0.000 1.986 385 A HA -0.248 4.073 4.320 0.002 0.000 0.220 385 A C 2.308 179.963 177.584 0.118 0.000 1.171 385 A CA 2.102 54.214 52.037 0.125 0.000 0.640 385 A CB -0.623 18.407 19.000 0.052 0.000 0.811 385 A HN 0.613 nan 8.150 nan 0.000 0.451 386 R N -1.505 118.987 120.500 -0.014 0.000 2.236 386 R HA 0.056 4.397 4.340 0.002 0.000 0.208 386 R C 0.943 177.305 176.300 0.103 0.000 1.036 386 R CA 0.482 56.530 56.100 -0.087 0.000 1.001 386 R CB 0.094 30.186 30.300 -0.346 0.000 0.896 386 R HN 0.205 nan 8.270 nan 0.000 0.464 387 R N -0.531 120.063 120.500 0.157 0.000 2.468 387 R HA 0.090 4.431 4.340 0.002 0.000 0.280 387 R C -0.547 175.889 176.300 0.226 0.000 0.963 387 R CA -0.252 55.951 56.100 0.171 0.000 1.083 387 R CB -0.246 30.139 30.300 0.140 0.000 1.200 387 R HN 0.105 nan 8.270 nan 0.000 0.541 388 Y N 1.216 121.602 120.300 0.143 0.000 2.304 388 Y HA 0.272 4.822 4.550 -0.000 0.000 0.328 388 Y C -0.563 175.282 175.900 -0.092 0.000 1.123 388 Y CA -1.414 56.723 58.100 0.061 0.000 1.218 388 Y CB 0.883 39.393 38.460 0.083 0.000 1.207 388 Y HN -0.065 nan 8.280 nan 0.000 0.495 389 D N 4.504 124.461 120.400 -0.737 0.000 2.381 389 D HA 0.467 5.108 4.640 0.002 0.000 0.235 389 D C 0.422 176.044 176.300 -1.131 0.000 1.068 389 D CA 0.143 53.694 54.000 -0.749 0.000 0.832 389 D CB 1.535 42.117 40.800 -0.364 0.000 1.101 389 D HN 0.747 nan 8.370 nan 0.000 0.515 390 A N 3.878 126.114 122.820 -0.974 0.000 1.877 390 A HA -0.025 4.296 4.320 0.002 0.000 0.216 390 A C 2.156 179.537 177.584 -0.339 0.000 1.186 390 A CA 1.770 53.436 52.037 -0.618 0.000 0.620 390 A CB -0.941 17.865 19.000 -0.324 0.000 0.822 390 A HN 0.675 nan 8.150 nan 0.000 0.443 391 A N -0.530 122.124 122.820 -0.276 0.000 1.940 391 A HA -0.122 4.199 4.320 0.002 0.000 0.219 391 A C 2.289 179.789 177.584 -0.139 0.000 1.176 391 A CA 2.584 54.522 52.037 -0.165 0.000 0.631 391 A CB -1.139 17.779 19.000 -0.137 0.000 0.814 391 A HN 0.863 nan 8.150 nan 0.000 0.446 392 T N -4.769 109.679 114.554 -0.177 0.000 3.069 392 T HA 0.242 4.593 4.350 0.002 0.000 0.252 392 T C 0.369 175.005 174.700 -0.106 0.000 1.053 392 T CA 0.769 62.796 62.100 -0.122 0.000 0.964 392 T CB 0.020 68.823 68.868 -0.108 0.000 1.005 392 T HN 0.378 nan 8.240 nan 0.000 0.532 393 D N 1.521 121.819 120.400 -0.169 0.000 2.699 393 D HA -0.156 4.485 4.640 0.002 0.000 0.239 393 D C -0.123 176.223 176.300 0.076 0.000 1.136 393 D CA 0.897 54.887 54.000 -0.017 0.000 0.668 393 D CB -1.352 39.486 40.800 0.064 0.000 1.060 393 D HN 0.841 nan 8.370 nan 0.000 0.429 394 S N -2.437 113.244 115.700 -0.032 0.000 2.638 394 S HA 0.777 5.248 4.470 0.002 0.000 0.274 394 S C -0.590 174.099 174.600 0.149 0.000 1.157 394 S CA -0.761 57.494 58.200 0.091 0.000 0.826 394 S CB 2.273 65.496 63.200 0.038 0.000 1.139 394 S HN 0.169 nan 8.310 nan 0.000 0.474 395 V N 1.679 121.748 119.914 0.257 0.000 2.435 395 V HA 0.451 4.572 4.120 0.002 0.000 0.290 395 V C -0.563 175.730 176.094 0.331 0.000 1.030 395 V CA -0.730 61.775 62.300 0.342 0.000 0.881 395 V CB 1.100 33.220 31.823 0.495 0.000 0.983 395 V HN 0.777 nan 8.190 nan 0.000 0.445 396 L N 5.251 126.647 121.223 0.288 0.000 2.260 396 L HA 0.472 4.813 4.340 0.002 0.000 0.289 396 L C -0.353 176.759 176.870 0.404 0.000 1.057 396 L CA -0.132 54.868 54.840 0.266 0.000 0.811 396 L CB 0.267 42.411 42.059 0.141 0.000 1.184 396 L HN 0.410 nan 8.230 nan 0.000 0.429 397 F N 1.183 121.178 119.950 0.075 0.000 2.378 397 F HA 0.278 4.808 4.527 0.006 0.000 0.319 397 F C 1.432 177.239 175.800 0.011 0.000 1.155 397 F CA -0.530 57.458 58.000 -0.020 0.000 1.157 397 F CB 0.973 39.880 39.000 -0.155 0.000 1.252 397 F HN 0.517 nan 8.300 nan 0.000 0.550 398 A N 1.418 124.308 122.820 0.117 0.000 2.019 398 A HA -0.211 4.110 4.320 0.002 0.000 0.219 398 A C 1.711 179.345 177.584 0.083 0.000 1.164 398 A CA 1.647 53.719 52.037 0.059 0.000 0.644 398 A CB -1.022 17.974 19.000 -0.007 0.000 0.805 398 A HN 0.740 nan 8.150 nan 0.000 0.449 399 N N -1.159 117.619 118.700 0.130 0.000 2.521 399 N HA -0.084 4.657 4.740 0.002 0.000 0.188 399 N C 0.074 175.654 175.510 0.116 0.000 1.146 399 N CA 0.885 54.005 53.050 0.116 0.000 0.893 399 N CB -0.582 37.987 38.487 0.136 0.000 0.975 399 N HN 0.327 nan 8.380 nan 0.000 0.451 400 N N -0.693 118.088 118.700 0.135 0.000 2.878 400 N HA -0.194 4.547 4.740 0.002 0.000 0.247 400 N C -0.973 174.600 175.510 0.105 0.000 1.021 400 N CA 0.646 53.760 53.050 0.107 0.000 0.873 400 N CB -1.348 37.176 38.487 0.062 0.000 1.128 400 N HN 0.663 nan 8.380 nan 0.000 0.571 401 Q N 0.135 120.030 119.800 0.158 0.000 2.243 401 Q HA 0.622 4.963 4.340 0.002 0.000 0.252 401 Q C -0.373 175.709 176.000 0.137 0.000 0.909 401 Q CA -0.256 55.609 55.803 0.103 0.000 0.922 401 Q CB 0.950 29.736 28.738 0.080 0.000 1.215 401 Q HN 0.324 nan 8.270 nan 0.000 0.427 402 A N 4.109 126.934 122.820 0.008 0.000 2.309 402 A HA 0.363 4.684 4.320 0.002 0.000 0.290 402 A C -1.506 176.030 177.584 -0.080 0.000 1.206 402 A CA -0.233 51.818 52.037 0.025 0.000 0.850 402 A CB 0.113 19.103 19.000 -0.017 0.000 1.118 402 A HN 0.645 nan 8.150 nan 0.000 0.523 403 Y N 1.827 121.988 120.300 -0.232 0.000 2.335 403 Y HA 0.434 4.987 4.550 0.005 0.000 0.339 403 Y C 1.320 177.247 175.900 0.044 0.000 0.987 403 Y CA -0.304 57.672 58.100 -0.207 0.000 1.140 403 Y CB 1.578 39.707 38.460 -0.552 0.000 1.173 403 Y HN 0.798 nan 8.280 nan 0.000 0.486 404 T N -1.049 113.591 114.554 0.144 0.000 2.884 404 T HA 0.353 4.704 4.350 0.002 0.000 0.277 404 T C 1.363 176.193 174.700 0.217 0.000 0.976 404 T CA -0.904 61.278 62.100 0.138 0.000 0.956 404 T CB 1.239 70.136 68.868 0.049 0.000 1.113 404 T HN 0.674 nan 8.240 nan 0.000 0.554 405 R N 0.033 120.606 120.500 0.123 0.000 2.117 405 R HA -0.174 4.167 4.340 0.002 0.000 0.243 405 R C 1.705 178.098 176.300 0.155 0.000 1.143 405 R CA 2.073 58.237 56.100 0.106 0.000 0.968 405 R CB -0.591 29.742 30.300 0.055 0.000 0.863 405 R HN 0.738 nan 8.270 nan 0.000 0.444 406 D N -0.269 120.198 120.400 0.112 0.000 2.117 406 D HA -0.117 4.524 4.640 0.002 0.000 0.197 406 D C 1.470 177.832 176.300 0.102 0.000 0.987 406 D CA 1.078 55.129 54.000 0.086 0.000 0.829 406 D CB -0.125 40.696 40.800 0.035 0.000 0.961 406 D HN 0.256 nan 8.370 nan 0.000 0.460 407 N N -0.624 118.142 118.700 0.110 0.000 2.244 407 N HA -0.155 4.586 4.740 0.002 0.000 0.183 407 N C 1.517 177.110 175.510 0.137 0.000 1.016 407 N CA 0.703 53.794 53.050 0.068 0.000 0.866 407 N CB -0.210 38.252 38.487 -0.041 0.000 0.980 407 N HN 0.358 nan 8.380 nan 0.000 0.430 408 Y N 1.359 121.737 120.300 0.130 0.000 2.337 408 Y HA -0.055 4.494 4.550 -0.002 0.000 0.293 408 Y C 2.591 178.570 175.900 0.131 0.000 1.123 408 Y CA 0.723 58.916 58.100 0.155 0.000 1.201 408 Y CB -0.117 38.432 38.460 0.148 0.000 1.011 408 Y HN -0.022 nan 8.280 nan 0.000 0.545 409 R N 1.295 121.946 120.500 0.252 0.000 2.088 409 R HA -0.152 4.189 4.340 0.002 0.000 0.232 409 R C 1.912 178.290 176.300 0.130 0.000 1.136 409 R CA 2.030 58.228 56.100 0.163 0.000 0.926 409 R CB -0.541 29.829 30.300 0.117 0.000 0.837 409 R HN 0.073 nan 8.270 nan 0.000 0.429 410 K N -0.234 120.228 120.400 0.103 0.000 2.218 410 K HA -0.103 4.217 4.320 0.002 0.000 0.205 410 K C 1.542 178.202 176.600 0.099 0.000 1.046 410 K CA 1.353 57.687 56.287 0.077 0.000 0.933 410 K CB -0.139 32.391 32.500 0.051 0.000 0.728 410 K HN 0.404 nan 8.250 nan 0.000 0.454 411 A N 0.136 123.038 122.820 0.137 0.000 2.307 411 A HA 0.240 4.561 4.320 0.002 0.000 0.218 411 A C 1.200 178.930 177.584 0.244 0.000 1.228 411 A CA 0.656 52.817 52.037 0.207 0.000 0.857 411 A CB -0.114 18.996 19.000 0.183 0.000 0.897 411 A HN 0.375 nan 8.150 nan 0.000 0.495 412 G N -0.985 107.918 108.800 0.172 0.000 2.153 412 G HA2 -0.278 3.683 3.960 0.002 0.000 0.252 412 G HA3 -0.278 3.683 3.960 0.002 0.000 0.252 412 G C 0.378 175.402 174.900 0.207 0.000 0.994 412 G CA 0.651 45.844 45.100 0.155 0.000 0.698 412 G HN 0.491 nan 8.290 nan 0.000 0.521 413 M N -0.025 119.730 119.600 0.259 0.000 2.778 413 M HA 0.461 4.942 4.480 0.002 0.000 0.359 413 M C 1.971 178.461 176.300 0.316 0.000 1.216 413 M CA 0.352 55.842 55.300 0.316 0.000 0.935 413 M CB 0.806 33.632 32.600 0.377 0.000 1.330 413 M HN 0.314 nan 8.290 nan 0.000 0.516 414 A N 0.085 123.051 122.820 0.244 0.000 2.019 414 A HA -0.202 4.119 4.320 0.002 0.000 0.219 414 A C 1.852 179.526 177.584 0.150 0.000 1.164 414 A CA 1.429 53.573 52.037 0.179 0.000 0.644 414 A CB -0.664 18.421 19.000 0.142 0.000 0.805 414 A HN 0.699 nan 8.150 nan 0.000 0.449 415 Y N -0.445 119.899 120.300 0.073 0.000 2.274 415 Y HA -0.102 4.448 4.550 -0.001 0.000 0.290 415 Y C 2.121 178.035 175.900 0.024 0.000 1.145 415 Y CA 1.958 60.083 58.100 0.042 0.000 1.203 415 Y CB -0.101 38.385 38.460 0.042 0.000 0.984 415 Y HN 0.069 nan 8.280 nan 0.000 0.533 416 V N -0.530 119.366 119.914 -0.029 0.000 2.992 416 V HA -0.059 4.062 4.120 0.002 0.000 0.250 416 V C 1.939 177.935 176.094 -0.164 0.000 1.090 416 V CA 1.002 63.221 62.300 -0.133 0.000 1.101 416 V CB 0.078 31.953 31.823 0.086 0.000 0.743 416 V HN 0.453 nan 8.190 nan 0.000 0.468 417 I N 0.144 120.628 120.570 -0.144 0.000 2.617 417 I HA -0.070 4.101 4.170 0.002 0.000 0.256 417 I C 2.130 178.146 176.117 -0.168 0.000 1.167 417 I CA 1.460 62.602 61.300 -0.263 0.000 1.469 417 I CB -0.062 37.700 38.000 -0.397 0.000 1.098 417 I HN 0.285 nan 8.210 nan 0.000 0.436 418 E N 0.762 120.889 120.200 -0.122 0.000 2.023 418 E HA -0.240 4.111 4.350 0.002 0.000 0.196 418 E C 1.766 178.330 176.600 -0.061 0.000 1.003 418 E CA 1.979 58.329 56.400 -0.083 0.000 0.809 418 E CB -0.151 29.495 29.700 -0.090 0.000 0.755 418 E HN 0.452 nan 8.360 nan 0.000 0.449 419 D N -0.418 119.923 120.400 -0.097 0.000 2.224 419 D HA -0.107 4.534 4.640 0.002 0.000 0.205 419 D C 1.858 178.171 176.300 0.021 0.000 0.965 419 D CA 0.332 54.307 54.000 -0.041 0.000 0.852 419 D CB -0.127 40.604 40.800 -0.116 0.000 0.947 419 D HN 0.147 nan 8.370 nan 0.000 0.494 420 L N 0.460 121.651 121.223 -0.053 0.000 2.027 420 L HA -0.112 4.229 4.340 0.002 0.000 0.206 420 L C 1.908 178.780 176.870 0.004 0.000 1.074 420 L CA 1.325 56.147 54.840 -0.030 0.000 0.745 420 L CB -0.559 41.437 42.059 -0.105 0.000 0.898 420 L HN -0.052 nan 8.230 nan 0.000 0.433 421 L N -0.871 120.321 121.223 -0.052 0.000 2.093 421 L HA -0.170 4.171 4.340 0.002 0.000 0.208 421 L C 2.570 179.351 176.870 -0.147 0.000 1.085 421 L CA 1.876 56.648 54.840 -0.113 0.000 0.755 421 L CB -1.315 40.726 42.059 -0.030 0.000 0.904 421 L HN 0.518 nan 8.230 nan 0.000 0.435 422 H N -1.275 117.735 119.070 -0.100 0.000 2.321 422 H HA -0.271 4.286 4.556 0.001 0.000 0.300 422 H C 2.139 177.423 175.328 -0.073 0.000 1.087 422 H CA 2.064 58.066 56.048 -0.077 0.000 1.319 422 H CB -0.334 29.406 29.762 -0.037 0.000 1.379 422 H HN 0.242 nan 8.280 nan 0.000 0.501 423 F N 0.588 120.412 119.950 -0.210 0.000 2.095 423 F HA -0.257 4.271 4.527 0.000 0.000 0.298 423 F C 2.409 178.042 175.800 -0.277 0.000 1.104 423 F CA 1.711 59.574 58.000 -0.230 0.000 1.232 423 F CB -1.085 37.846 39.000 -0.114 0.000 0.987 423 F HN 0.330 nan 8.300 nan 0.000 0.475 424 C N 1.224 120.316 119.300 -0.347 0.000 2.398 424 C HA -0.220 4.241 4.460 0.002 0.000 0.276 424 C C 2.835 177.414 174.990 -0.685 0.000 1.222 424 C CA 1.506 60.164 59.018 -0.600 0.000 1.746 424 C CB -1.395 25.820 27.740 -0.874 0.000 2.039 424 C HN 0.480 nan 8.230 nan 0.000 0.470 425 R N -0.357 119.738 120.500 -0.675 0.000 2.083 425 R HA -0.192 4.149 4.340 0.002 0.000 0.237 425 R C 2.129 178.278 176.300 -0.252 0.000 1.137 425 R CA 2.032 57.938 56.100 -0.324 0.000 0.951 425 R CB -0.786 29.394 30.300 -0.201 0.000 0.851 425 R HN 0.553 nan 8.270 nan 0.000 0.434 426 C N 0.144 119.204 119.300 -0.399 0.000 2.422 426 C HA -0.008 4.453 4.460 0.002 0.000 0.279 426 C C 2.555 177.352 174.990 -0.323 0.000 1.305 426 C CA 0.392 59.202 59.018 -0.348 0.000 1.757 426 C CB -0.510 26.974 27.740 -0.427 0.000 1.962 426 C HN 0.443 nan 8.230 nan 0.000 0.499 427 M N -1.411 117.906 119.600 -0.471 0.000 2.388 427 M HA 0.063 4.544 4.480 0.002 0.000 0.265 427 M C 1.595 177.766 176.300 -0.215 0.000 1.088 427 M CA 1.271 56.298 55.300 -0.454 0.000 1.134 427 M CB -1.070 31.067 32.600 -0.770 0.000 1.384 427 M HN 0.435 nan 8.290 nan 0.000 0.447 428 Y N -0.330 119.850 120.300 -0.200 0.000 2.482 428 Y HA 0.072 4.623 4.550 0.003 0.000 0.270 428 Y C 2.490 178.363 175.900 -0.046 0.000 1.152 428 Y CA 0.582 58.645 58.100 -0.062 0.000 1.292 428 Y CB 0.139 38.644 38.460 0.074 0.000 1.070 428 Y HN 0.213 nan 8.280 nan 0.000 0.528 429 S N -0.607 115.135 115.700 0.070 0.000 2.428 429 S HA -0.137 4.334 4.470 0.002 0.000 0.230 429 S C 1.940 176.545 174.600 0.009 0.000 1.014 429 S CA 0.890 59.111 58.200 0.035 0.000 0.957 429 S CB -0.182 63.006 63.200 -0.020 0.000 0.784 429 S HN 0.515 nan 8.310 nan 0.000 0.499 430 M N 0.193 119.775 119.600 -0.031 0.000 2.319 430 M HA 0.205 4.686 4.480 0.002 0.000 0.265 430 M C 0.327 176.619 176.300 -0.012 0.000 1.068 430 M CA 0.681 55.967 55.300 -0.023 0.000 1.118 430 M CB -0.306 32.270 32.600 -0.040 0.000 1.395 430 M HN 0.305 nan 8.290 nan 0.000 0.435 431 M N 1.748 121.316 119.600 -0.052 0.000 2.632 431 M HA -0.186 4.295 4.480 0.002 0.000 0.184 431 M C -0.231 176.022 176.300 -0.079 0.000 0.976 431 M CA -0.041 55.209 55.300 -0.083 0.000 0.612 431 M CB -1.491 31.100 32.600 -0.015 0.000 1.181 431 M HN 0.303 nan 8.290 nan 0.000 0.840 432 M N -0.512 119.021 119.600 -0.111 0.000 2.232 432 M HA 0.579 5.060 4.480 0.002 0.000 0.321 432 M C 0.200 176.430 176.300 -0.116 0.000 1.101 432 M CA 0.118 55.397 55.300 -0.035 0.000 1.181 432 M CB 0.248 32.866 32.600 0.030 0.000 1.432 432 M HN 0.306 nan 8.290 nan 0.000 0.457 433 D N 0.139 120.442 120.400 -0.161 0.000 2.494 433 D HA 0.395 5.035 4.640 0.002 0.000 0.259 433 D C -0.006 176.280 176.300 -0.023 0.000 1.109 433 D CA -0.697 53.217 54.000 -0.143 0.000 1.040 433 D CB 0.326 41.001 40.800 -0.208 0.000 1.175 433 D HN 0.568 nan 8.370 nan 0.000 0.584 434 N N -0.693 118.016 118.700 0.015 0.000 2.223 434 N HA -0.091 4.650 4.740 0.002 0.000 0.185 434 N C 1.661 177.247 175.510 0.127 0.000 1.016 434 N CA 0.647 53.763 53.050 0.111 0.000 0.863 434 N CB -0.238 38.303 38.487 0.091 0.000 0.983 434 N HN 0.315 nan 8.380 nan 0.000 0.429 435 V N 0.767 120.696 119.914 0.024 0.000 2.346 435 V HA -0.157 3.964 4.120 0.002 0.000 0.244 435 V C 1.829 177.964 176.094 0.068 0.000 1.037 435 V CA 1.281 63.535 62.300 -0.077 0.000 1.029 435 V CB -0.687 30.848 31.823 -0.480 0.000 0.663 435 V HN 0.394 nan 8.190 nan 0.000 0.454 436 H N -1.312 117.774 119.070 0.026 0.000 2.289 436 H HA -0.294 4.263 4.556 0.001 0.000 0.294 436 H C 2.294 177.694 175.328 0.120 0.000 1.095 436 H CA 2.361 58.470 56.048 0.102 0.000 1.256 436 H CB -0.223 29.624 29.762 0.142 0.000 1.359 436 H HN 0.494 nan 8.280 nan 0.000 0.487 437 Y N 1.493 121.881 120.300 0.147 0.000 2.128 437 Y HA -0.259 4.293 4.550 0.002 0.000 0.284 437 Y C 2.604 178.536 175.900 0.053 0.000 1.154 437 Y CA 1.146 59.285 58.100 0.064 0.000 1.149 437 Y CB -0.702 37.763 38.460 0.008 0.000 0.976 437 Y HN 0.166 nan 8.280 nan 0.000 0.505 438 A N -0.005 122.747 122.820 -0.113 0.000 1.877 438 A HA -0.146 4.175 4.320 0.002 0.000 0.216 438 A C 2.132 179.735 177.584 0.030 0.000 1.186 438 A CA 1.844 53.829 52.037 -0.088 0.000 0.620 438 A CB -1.098 17.973 19.000 0.117 0.000 0.822 438 A HN 0.452 nan 8.150 nan 0.000 0.443 439 L N -1.007 120.262 121.223 0.076 0.000 2.017 439 L HA -0.114 4.227 4.340 0.002 0.000 0.208 439 L C 2.428 179.350 176.870 0.088 0.000 1.073 439 L CA 1.668 56.589 54.840 0.134 0.000 0.745 439 L CB -1.300 40.844 42.059 0.142 0.000 0.894 439 L HN 0.437 nan 8.230 nan 0.000 0.432 440 L N -0.809 120.452 121.223 0.062 0.000 2.043 440 L HA -0.240 4.101 4.340 0.002 0.000 0.212 440 L C 2.383 179.238 176.870 -0.024 0.000 1.075 440 L CA 2.076 56.944 54.840 0.046 0.000 0.752 440 L CB -0.911 41.196 42.059 0.079 0.000 0.891 440 L HN 0.289 nan 8.230 nan 0.000 0.432 441 T N -0.372 114.100 114.554 -0.138 0.000 2.746 441 T HA -0.173 4.178 4.350 0.002 0.000 0.267 441 T C 1.885 176.546 174.700 -0.065 0.000 1.039 441 T CA 1.342 63.331 62.100 -0.185 0.000 1.142 441 T CB -0.519 68.056 68.868 -0.488 0.000 0.866 441 T HN 0.538 nan 8.240 nan 0.000 0.444 442 A N 0.915 123.717 122.820 -0.030 0.000 1.930 442 A HA 0.012 4.332 4.320 0.002 0.000 0.217 442 A C 2.258 179.792 177.584 -0.085 0.000 1.175 442 A CA 1.110 53.046 52.037 -0.169 0.000 0.627 442 A CB -0.726 17.956 19.000 -0.531 0.000 0.815 442 A HN 0.516 nan 8.150 nan 0.000 0.443 443 I N -0.538 120.029 120.570 -0.004 0.000 2.286 443 I HA -0.204 3.967 4.170 0.002 0.000 0.248 443 I C 2.321 178.480 176.117 0.070 0.000 1.115 443 I CA 0.945 62.304 61.300 0.098 0.000 1.392 443 I CB -0.208 37.866 38.000 0.123 0.000 1.065 443 I HN 0.152 nan 8.210 nan 0.000 0.418 444 V N 1.009 120.929 119.914 0.011 0.000 2.295 444 V HA -0.282 3.839 4.120 0.002 0.000 0.246 444 V C 2.308 178.376 176.094 -0.043 0.000 1.049 444 V CA 1.929 64.223 62.300 -0.011 0.000 1.024 444 V CB -0.418 31.387 31.823 -0.029 0.000 0.648 444 V HN 0.324 nan 8.190 nan 0.000 0.447 445 I N -0.841 119.652 120.570 -0.128 0.000 2.208 445 I HA -0.233 3.938 4.170 0.002 0.000 0.245 445 I C 1.552 177.499 176.117 -0.282 0.000 1.097 445 I CA 1.759 62.899 61.300 -0.266 0.000 1.363 445 I CB -0.258 37.450 38.000 -0.488 0.000 1.051 445 I HN 0.247 nan 8.210 nan 0.000 0.413 446 F N 0.872 120.840 119.950 0.031 0.000 2.701 446 F HA 0.187 4.716 4.527 0.002 0.000 0.295 446 F C 1.155 176.984 175.800 0.049 0.000 1.165 446 F CA -0.229 57.804 58.000 0.057 0.000 1.399 446 F CB -0.675 38.365 39.000 0.067 0.000 0.996 446 F HN -0.173 nan 8.300 nan 0.000 0.513 447 S N -0.291 115.491 115.700 0.137 0.000 2.603 447 S HA 0.038 4.509 4.470 0.002 0.000 0.268 447 S C -0.144 174.507 174.600 0.084 0.000 1.317 447 S CA -0.659 57.599 58.200 0.098 0.000 1.012 447 S CB 0.672 63.903 63.200 0.052 0.000 0.926 447 S HN 0.267 nan 8.310 nan 0.000 0.539 448 D N 1.237 121.677 120.400 0.067 0.000 2.390 448 D HA 0.183 4.824 4.640 0.002 0.000 0.249 448 D C -0.235 176.085 176.300 0.034 0.000 1.144 448 D CA 0.081 54.111 54.000 0.051 0.000 0.880 448 D CB 0.458 41.283 40.800 0.042 0.000 1.182 448 D HN 0.157 nan 8.370 nan 0.000 0.451 449 R N 3.862 124.380 120.500 0.029 0.000 2.744 449 R HA 0.444 4.784 4.340 0.002 0.000 0.279 449 R C -2.506 173.802 176.300 0.015 0.000 0.977 449 R CA -2.091 54.021 56.100 0.019 0.000 0.906 449 R CB 0.894 31.205 30.300 0.020 0.000 1.197 449 R HN 0.392 nan 8.270 nan 0.000 0.463 450 P HA 0.119 nan 4.420 nan 0.000 0.265 450 P C 0.638 177.942 177.300 0.006 0.000 1.193 450 P CA 0.678 63.782 63.100 0.007 0.000 0.765 450 P CB 0.478 32.181 31.700 0.005 0.000 0.823 451 G N 1.126 109.929 108.800 0.004 0.000 2.157 451 G HA2 -0.203 3.758 3.960 0.002 0.000 0.239 451 G HA3 -0.203 3.758 3.960 0.002 0.000 0.239 451 G C -0.241 174.658 174.900 -0.001 0.000 0.982 451 G CA -0.620 44.481 45.100 0.001 0.000 0.650 451 G HN 0.462 nan 8.290 nan 0.000 0.527 452 L N 1.183 122.407 121.223 0.003 0.000 2.410 452 L HA 0.419 4.760 4.340 0.002 0.000 0.273 452 L C 1.528 178.397 176.870 -0.002 0.000 1.152 452 L CA 0.512 55.352 54.840 0.001 0.000 0.855 452 L CB 0.893 42.959 42.059 0.011 0.000 1.129 452 L HN 0.372 nan 8.230 nan 0.000 0.463 453 E N 1.838 122.033 120.200 -0.008 0.000 2.158 453 E HA -0.071 4.280 4.350 0.002 0.000 0.191 453 E C -0.026 176.570 176.600 -0.007 0.000 0.982 453 E CA 0.891 57.286 56.400 -0.009 0.000 0.823 453 E CB 0.186 29.877 29.700 -0.015 0.000 0.766 453 E HN 0.585 nan 8.360 nan 0.000 0.468 454 Q N 0.137 119.933 119.800 -0.007 0.000 3.075 454 Q HA 0.127 4.468 4.340 0.002 0.000 0.318 454 Q C -2.118 173.885 176.000 0.007 0.000 0.907 454 Q CA -1.239 54.562 55.803 -0.004 0.000 0.882 454 Q CB 1.288 30.019 28.738 -0.012 0.000 1.386 454 Q HN 0.093 nan 8.270 nan 0.000 0.408 455 P HA -0.118 nan 4.420 nan 0.000 0.229 455 P C 0.877 178.194 177.300 0.028 0.000 1.160 455 P CA 0.711 63.826 63.100 0.024 0.000 0.777 455 P CB 0.469 32.182 31.700 0.022 0.000 0.814 456 L N -1.081 120.153 121.223 0.018 0.000 2.156 456 L HA -0.086 4.255 4.340 0.002 0.000 0.208 456 L C 2.531 179.408 176.870 0.013 0.000 1.095 456 L CA 0.663 55.512 54.840 0.017 0.000 0.770 456 L CB -0.968 41.097 42.059 0.010 0.000 0.914 456 L HN -0.051 nan 8.230 nan 0.000 0.439 457 L N -0.665 120.562 121.223 0.006 0.000 2.017 457 L HA -0.156 4.185 4.340 0.002 0.000 0.208 457 L C 2.351 179.222 176.870 0.002 0.000 1.073 457 L CA 1.714 56.551 54.840 -0.005 0.000 0.745 457 L CB -0.381 41.670 42.059 -0.014 0.000 0.894 457 L HN -0.070 nan 8.230 nan 0.000 0.432 458 V N -0.098 119.838 119.914 0.036 0.000 2.407 458 V HA -0.290 3.831 4.120 0.002 0.000 0.248 458 V C 2.608 178.754 176.094 0.087 0.000 1.055 458 V CA 2.019 64.375 62.300 0.094 0.000 1.049 458 V CB -0.688 31.218 31.823 0.138 0.000 0.662 458 V HN 0.614 nan 8.190 nan 0.000 0.455 459 E N 0.052 120.293 120.200 0.067 0.000 2.051 459 E HA -0.279 4.072 4.350 0.002 0.000 0.192 459 E C 2.268 178.902 176.600 0.056 0.000 0.991 459 E CA 1.560 58.001 56.400 0.069 0.000 0.799 459 E CB -0.077 29.654 29.700 0.052 0.000 0.748 459 E HN 0.693 nan 8.360 nan 0.000 0.449 460 E N 0.175 120.392 120.200 0.029 0.000 2.085 460 E HA -0.201 4.150 4.350 0.002 0.000 0.194 460 E C 2.136 178.739 176.600 0.005 0.000 0.994 460 E CA 1.338 57.748 56.400 0.018 0.000 0.801 460 E CB -0.049 29.648 29.700 -0.004 0.000 0.743 460 E HN 0.339 nan 8.360 nan 0.000 0.453 461 I N 0.665 121.202 120.570 -0.055 0.000 2.179 461 I HA -0.288 3.883 4.170 0.002 0.000 0.242 461 I C 2.784 178.890 176.117 -0.019 0.000 1.088 461 I CA 1.149 62.349 61.300 -0.165 0.000 1.357 461 I CB -0.303 37.435 38.000 -0.437 0.000 1.051 461 I HN 0.228 nan 8.210 nan 0.000 0.409 462 Q N 1.086 120.922 119.800 0.061 0.000 2.170 462 Q HA -0.246 4.095 4.340 0.002 0.000 0.203 462 Q C 2.350 178.496 176.000 0.243 0.000 0.976 462 Q CA 1.380 57.325 55.803 0.237 0.000 0.858 462 Q CB -0.015 28.862 28.738 0.231 0.000 0.907 462 Q HN 0.365 nan 8.270 nan 0.000 0.433 463 R N -0.769 119.827 120.500 0.161 0.000 2.120 463 R HA -0.187 4.154 4.340 0.002 0.000 0.234 463 R C 1.984 178.358 176.300 0.124 0.000 1.123 463 R CA 1.353 57.532 56.100 0.132 0.000 0.975 463 R CB -0.255 30.101 30.300 0.092 0.000 0.866 463 R HN 0.353 nan 8.270 nan 0.000 0.446 464 Y N -0.415 119.878 120.300 -0.013 0.000 2.242 464 Y HA -0.215 4.336 4.550 0.001 0.000 0.291 464 Y C 1.284 177.113 175.900 -0.119 0.000 1.137 464 Y CA 1.605 59.638 58.100 -0.111 0.000 1.181 464 Y CB -0.063 38.253 38.460 -0.240 0.000 0.989 464 Y HN 0.076 nan 8.280 nan 0.000 0.527 465 Y N -0.730 119.655 120.300 0.141 0.000 2.286 465 Y HA -0.157 4.394 4.550 0.002 0.000 0.293 465 Y C 2.228 178.168 175.900 0.067 0.000 1.124 465 Y CA 1.326 59.492 58.100 0.110 0.000 1.178 465 Y CB -0.492 38.069 38.460 0.169 0.000 1.010 465 Y HN 0.054 nan 8.280 nan 0.000 0.536 466 L N -0.195 121.181 121.223 0.255 0.000 2.042 466 L HA -0.271 4.070 4.340 0.002 0.000 0.210 466 L C 2.208 179.148 176.870 0.116 0.000 1.076 466 L CA 1.768 56.755 54.840 0.246 0.000 0.749 466 L CB -0.546 41.670 42.059 0.262 0.000 0.893 466 L HN 0.244 nan 8.230 nan 0.000 0.432 467 N N -0.757 117.940 118.700 -0.004 0.000 2.120 467 N HA -0.172 4.569 4.740 0.002 0.000 0.188 467 N C 1.683 177.079 175.510 -0.191 0.000 1.024 467 N CA 1.898 54.873 53.050 -0.124 0.000 0.852 467 N CB -0.046 38.331 38.487 -0.183 0.000 1.003 467 N HN 0.146 nan 8.380 nan 0.000 0.424 468 T N 0.755 115.174 114.554 -0.224 0.000 2.720 468 T HA -0.151 4.200 4.350 0.002 0.000 0.268 468 T C 1.748 176.420 174.700 -0.046 0.000 1.037 468 T CA 1.169 63.167 62.100 -0.169 0.000 1.144 468 T CB -0.416 68.347 68.868 -0.175 0.000 0.864 468 T HN 0.190 nan 8.240 nan 0.000 0.444 469 L N 1.306 122.517 121.223 -0.020 0.000 2.027 469 L HA 0.063 4.404 4.340 0.002 0.000 0.206 469 L C 2.506 179.244 176.870 -0.219 0.000 1.074 469 L CA 1.752 56.588 54.840 -0.006 0.000 0.745 469 L CB -0.655 41.469 42.059 0.109 0.000 0.898 469 L HN 0.047 nan 8.230 nan 0.000 0.433 470 R N -0.946 119.229 120.500 -0.543 0.000 2.083 470 R HA -0.138 4.203 4.340 0.002 0.000 0.237 470 R C 2.060 178.131 176.300 -0.381 0.000 1.137 470 R CA 2.023 57.601 56.100 -0.871 0.000 0.951 470 R CB -0.303 29.462 30.300 -0.892 0.000 0.851 470 R HN 0.381 nan 8.270 nan 0.000 0.434 471 V N 0.060 119.845 119.914 -0.216 0.000 2.453 471 V HA -0.224 3.896 4.120 0.002 0.000 0.247 471 V C 1.903 177.968 176.094 -0.049 0.000 1.048 471 V CA 1.577 63.805 62.300 -0.120 0.000 1.049 471 V CB -0.670 31.093 31.823 -0.099 0.000 0.672 471 V HN 0.396 nan 8.190 nan 0.000 0.457 472 Y N 0.539 120.775 120.300 -0.108 0.000 2.224 472 Y HA -0.208 4.343 4.550 0.001 0.000 0.289 472 Y C 2.174 178.066 175.900 -0.013 0.000 1.146 472 Y CA 1.631 59.711 58.100 -0.034 0.000 1.182 472 Y CB -0.122 38.350 38.460 0.019 0.000 0.983 472 Y HN 0.198 nan 8.280 nan 0.000 0.524 473 I N -0.647 119.904 120.570 -0.032 0.000 2.286 473 I HA -0.310 3.861 4.170 0.002 0.000 0.245 473 I C 2.207 178.251 176.117 -0.120 0.000 1.104 473 I CA 1.097 62.353 61.300 -0.073 0.000 1.397 473 I CB -0.423 37.523 38.000 -0.090 0.000 1.072 473 I HN 0.197 nan 8.210 nan 0.000 0.417 474 L N 0.564 121.709 121.223 -0.130 0.000 2.081 474 L HA -0.256 4.085 4.340 0.002 0.000 0.212 474 L C 2.107 178.912 176.870 -0.109 0.000 1.080 474 L CA 1.389 56.166 54.840 -0.104 0.000 0.754 474 L CB -0.698 41.302 42.059 -0.098 0.000 0.893 474 L HN 0.358 nan 8.230 nan 0.000 0.433 475 N N -0.591 118.019 118.700 -0.149 0.000 2.494 475 N HA -0.120 4.621 4.740 0.002 0.000 0.182 475 N C 1.692 177.085 175.510 -0.195 0.000 1.076 475 N CA 0.712 53.667 53.050 -0.158 0.000 0.908 475 N CB 0.140 38.533 38.487 -0.155 0.000 0.967 475 N HN 0.547 nan 8.380 nan 0.000 0.449 476 Q N 0.004 119.660 119.800 -0.239 0.000 2.302 476 Q HA 0.150 4.491 4.340 0.002 0.000 0.202 476 Q C 0.417 176.359 176.000 -0.096 0.000 0.936 476 Q CA 0.601 56.287 55.803 -0.196 0.000 0.886 476 Q CB 0.366 28.982 28.738 -0.203 0.000 0.986 476 Q HN 0.325 nan 8.270 nan 0.000 0.487 477 N N -0.634 118.021 118.700 -0.075 0.000 2.241 477 N HA 0.092 4.833 4.740 0.002 0.000 0.238 477 N C -0.687 174.801 175.510 -0.036 0.000 1.244 477 N CA 0.122 53.148 53.050 -0.040 0.000 0.880 477 N CB 1.596 40.072 38.487 -0.020 0.000 1.179 477 N HN -0.112 nan 8.380 nan 0.000 0.513 478 S N 0.806 116.478 115.700 -0.046 0.000 3.533 478 S HA -0.261 4.210 4.470 0.002 0.000 0.347 478 S C 0.784 175.365 174.600 -0.031 0.000 1.101 478 S CA 0.709 58.887 58.200 -0.037 0.000 1.009 478 S CB -1.701 61.483 63.200 -0.027 0.000 0.916 478 S HN 0.812 nan 8.310 nan 0.000 0.496 479 A N -1.099 121.698 122.820 -0.037 0.000 2.822 479 A HA -0.094 4.227 4.320 0.002 0.000 0.287 479 A C 0.883 178.456 177.584 -0.017 0.000 1.479 479 A CA 1.096 53.114 52.037 -0.031 0.000 0.779 479 A CB -2.313 16.669 19.000 -0.031 0.000 1.022 479 A HN 2.072 nan 8.150 nan 0.000 0.532 480 S N -1.599 114.094 115.700 -0.013 0.000 2.632 480 S HA 0.636 5.107 4.470 0.002 0.000 0.267 480 S C -0.850 173.752 174.600 0.004 0.000 1.276 480 S CA -0.701 57.497 58.200 -0.003 0.000 0.998 480 S CB 0.700 63.899 63.200 -0.001 0.000 0.953 480 S HN 0.159 nan 8.310 nan 0.000 0.547 481 P HA -0.092 nan 4.420 nan 0.000 0.217 481 P C 1.287 178.602 177.300 0.024 0.000 1.148 481 P CA 0.964 64.073 63.100 0.016 0.000 0.828 481 P CB 0.066 31.775 31.700 0.014 0.000 0.783 482 R N -1.344 119.170 120.500 0.022 0.000 2.328 482 R HA 0.002 4.343 4.340 0.002 0.000 0.207 482 R C 2.053 178.378 176.300 0.042 0.000 1.056 482 R CA 0.453 56.572 56.100 0.030 0.000 1.016 482 R CB -1.759 28.557 30.300 0.026 0.000 0.872 482 R HN 0.295 nan 8.270 nan 0.000 0.471 483 C N 0.330 119.651 119.300 0.035 0.000 2.411 483 C HA -0.099 4.362 4.460 0.002 0.000 0.279 483 C C 2.778 177.826 174.990 0.097 0.000 1.288 483 C CA 0.926 59.968 59.018 0.040 0.000 1.764 483 C CB -0.958 26.782 27.740 -0.000 0.000 1.974 483 C HN 0.529 nan 8.230 nan 0.000 0.498 484 A N -0.164 122.716 122.820 0.101 0.000 1.969 484 A HA -0.041 4.280 4.320 0.002 0.000 0.218 484 A C 2.250 179.905 177.584 0.119 0.000 1.169 484 A CA 1.808 53.932 52.037 0.146 0.000 0.635 484 A CB -0.501 18.557 19.000 0.097 0.000 0.810 484 A HN 0.374 nan 8.150 nan 0.000 0.445 485 V N 0.216 120.177 119.914 0.079 0.000 2.323 485 V HA -0.234 3.887 4.120 0.002 0.000 0.244 485 V C 2.403 178.536 176.094 0.066 0.000 1.041 485 V CA 1.961 64.294 62.300 0.055 0.000 1.025 485 V CB -0.668 31.179 31.823 0.040 0.000 0.656 485 V HN 0.573 nan 8.190 nan 0.000 0.451 486 I N -0.790 119.832 120.570 0.086 0.000 2.226 486 I HA -0.256 3.915 4.170 0.002 0.000 0.245 486 I C 2.332 178.529 176.117 0.132 0.000 1.100 486 I CA 1.762 63.118 61.300 0.094 0.000 1.374 486 I CB -0.456 37.600 38.000 0.093 0.000 1.057 486 I HN 0.301 nan 8.210 nan 0.000 0.413 487 F N 1.861 121.793 119.950 -0.031 0.000 2.146 487 F HA -0.024 4.504 4.527 0.002 0.000 0.298 487 F C 2.296 178.084 175.800 -0.019 0.000 1.096 487 F CA 1.294 59.271 58.000 -0.039 0.000 1.275 487 F CB -1.077 37.908 39.000 -0.025 0.000 1.008 487 F HN -0.018 nan 8.300 nan 0.000 0.480 488 G N 0.116 108.883 108.800 -0.055 0.000 2.421 488 G HA2 -0.283 3.678 3.960 0.002 0.000 0.216 488 G HA3 -0.283 3.678 3.960 0.002 0.000 0.216 488 G C 1.841 176.691 174.900 -0.084 0.000 1.171 488 G CA 0.852 45.872 45.100 -0.134 0.000 0.775 488 G HN 0.327 nan 8.290 nan 0.000 0.543 489 K N -0.096 120.291 120.400 -0.023 0.000 2.063 489 K HA 0.029 4.350 4.320 0.002 0.000 0.208 489 K C 2.442 179.038 176.600 -0.007 0.000 1.048 489 K CA 1.017 57.299 56.287 -0.008 0.000 0.928 489 K CB -0.249 32.258 32.500 0.012 0.000 0.713 489 K HN 0.337 nan 8.250 nan 0.000 0.442 490 I N 0.995 121.566 120.570 0.002 0.000 2.163 490 I HA -0.308 3.863 4.170 0.002 0.000 0.243 490 I C 2.034 178.143 176.117 -0.013 0.000 1.085 490 I CA 1.323 62.632 61.300 0.016 0.000 1.347 490 I CB -0.313 37.712 38.000 0.041 0.000 1.044 490 I HN 0.137 nan 8.210 nan 0.000 0.408 491 L N 0.423 121.584 121.223 -0.103 0.000 2.201 491 L HA -0.095 4.246 4.340 0.002 0.000 0.212 491 L C 2.612 179.444 176.870 -0.063 0.000 1.105 491 L CA 1.146 55.909 54.840 -0.129 0.000 0.775 491 L CB -1.027 40.859 42.059 -0.288 0.000 0.913 491 L HN 0.316 nan 8.230 nan 0.000 0.440 492 G N 0.394 109.166 108.800 -0.046 0.000 2.448 492 G HA2 -0.191 3.769 3.960 0.002 0.000 0.219 492 G HA3 -0.191 3.769 3.960 0.002 0.000 0.219 492 G C 1.574 176.493 174.900 0.030 0.000 1.127 492 G CA 0.432 45.525 45.100 -0.012 0.000 0.766 492 G HN 0.327 nan 8.290 nan 0.000 0.552 493 I N 0.352 120.954 120.570 0.054 0.000 2.394 493 I HA -0.109 4.062 4.170 0.002 0.000 0.251 493 I C 2.552 178.731 176.117 0.103 0.000 1.136 493 I CA 0.465 61.843 61.300 0.130 0.000 1.425 493 I CB -0.150 37.940 38.000 0.150 0.000 1.079 493 I HN 0.133 nan 8.210 nan 0.000 0.425 494 L N 0.164 121.416 121.223 0.048 0.000 2.079 494 L HA -0.245 4.096 4.340 0.002 0.000 0.210 494 L C 2.744 179.617 176.870 0.005 0.000 1.081 494 L CA 1.998 56.851 54.840 0.021 0.000 0.752 494 L CB -0.893 41.170 42.059 0.006 0.000 0.896 494 L HN 0.387 nan 8.230 nan 0.000 0.433 495 T N -1.706 112.855 114.554 0.010 0.000 2.896 495 T HA -0.098 4.253 4.350 0.002 0.000 0.263 495 T C 1.746 176.446 174.700 -0.000 0.000 1.050 495 T CA 0.760 62.860 62.100 0.001 0.000 1.140 495 T CB 0.037 68.904 68.868 -0.001 0.000 0.877 495 T HN 0.201 nan 8.240 nan 0.000 0.457 496 E N 1.653 121.872 120.200 0.032 0.000 2.152 496 E HA 0.003 4.354 4.350 0.002 0.000 0.192 496 E C 2.194 178.734 176.600 -0.100 0.000 0.983 496 E CA 1.059 57.479 56.400 0.033 0.000 0.818 496 E CB -0.475 29.330 29.700 0.174 0.000 0.758 496 E HN 0.868 nan 8.360 nan 0.000 0.467 497 I N -1.292 119.195 120.570 -0.137 0.000 3.001 497 I HA -0.041 4.130 4.170 0.002 0.000 0.268 497 I C 1.795 177.804 176.117 -0.180 0.000 1.267 497 I CA 0.487 61.626 61.300 -0.267 0.000 1.472 497 I CB -0.083 37.776 38.000 -0.235 0.000 1.089 497 I HN -0.156 nan 8.210 nan 0.000 0.468 498 R N 1.472 121.907 120.500 -0.109 0.000 2.075 498 R HA -0.033 4.308 4.340 0.002 0.000 0.232 498 R C 2.182 178.424 176.300 -0.096 0.000 1.126 498 R CA 1.792 57.839 56.100 -0.088 0.000 0.963 498 R CB -1.476 28.792 30.300 -0.053 0.000 0.858 498 R HN 0.413 nan 8.270 nan 0.000 0.435 499 T N 2.616 117.115 114.554 -0.091 0.000 2.652 499 T HA -0.086 4.265 4.350 0.002 0.000 0.267 499 T C 2.143 176.767 174.700 -0.126 0.000 1.039 499 T CA 1.268 63.316 62.100 -0.088 0.000 1.153 499 T CB -0.291 68.536 68.868 -0.068 0.000 0.863 499 T HN 0.117 nan 8.240 nan 0.000 0.428 500 L N 0.699 121.809 121.223 -0.188 0.000 2.046 500 L HA 0.010 4.351 4.340 0.002 0.000 0.208 500 L C 3.069 179.808 176.870 -0.218 0.000 1.077 500 L CA 1.335 56.037 54.840 -0.230 0.000 0.747 500 L CB -1.071 40.772 42.059 -0.359 0.000 0.896 500 L HN 0.369 nan 8.230 nan 0.000 0.432 501 G N -0.207 108.460 108.800 -0.222 0.000 2.440 501 G HA2 -0.260 3.701 3.960 0.002 0.000 0.218 501 G HA3 -0.260 3.701 3.960 0.002 0.000 0.218 501 G C 1.638 176.408 174.900 -0.218 0.000 1.154 501 G CA 0.743 45.698 45.100 -0.241 0.000 0.767 501 G HN 0.216 nan 8.290 nan 0.000 0.552 502 M N -0.149 119.366 119.600 -0.142 0.000 2.200 502 M HA -0.034 4.447 4.480 0.002 0.000 0.265 502 M C 2.766 179.036 176.300 -0.049 0.000 1.066 502 M CA 1.062 56.307 55.300 -0.092 0.000 1.127 502 M CB -0.268 32.298 32.600 -0.056 0.000 1.379 502 M HN 0.249 nan 8.290 nan 0.000 0.420 503 Q N 0.187 119.966 119.800 -0.035 0.000 2.135 503 Q HA -0.214 4.127 4.340 0.002 0.000 0.204 503 Q C 1.744 177.790 176.000 0.076 0.000 0.981 503 Q CA 1.675 57.523 55.803 0.074 0.000 0.856 503 Q CB -0.391 28.311 28.738 -0.059 0.000 0.902 503 Q HN 0.511 nan 8.270 nan 0.000 0.425 504 N N 0.151 118.790 118.700 -0.102 0.000 2.104 504 N HA -0.150 4.591 4.740 0.002 0.000 0.190 504 N C 1.701 177.087 175.510 -0.206 0.000 1.024 504 N CA 1.581 54.509 53.050 -0.203 0.000 0.853 504 N CB -0.078 38.139 38.487 -0.451 0.000 1.008 504 N HN -0.014 nan 8.380 nan 0.000 0.424 505 S N 0.214 115.787 115.700 -0.212 0.000 2.359 505 S HA -0.122 4.348 4.470 0.002 0.000 0.223 505 S C 1.586 176.169 174.600 -0.029 0.000 1.039 505 S CA 1.287 59.419 58.200 -0.115 0.000 1.042 505 S CB -0.514 62.631 63.200 -0.092 0.000 0.915 505 S HN 0.482 nan 8.310 nan 0.000 0.439 506 N N 0.838 119.531 118.700 -0.012 0.000 2.166 506 N HA -0.070 4.671 4.740 0.002 0.000 0.186 506 N C 1.609 177.068 175.510 -0.084 0.000 1.019 506 N CA 1.009 54.032 53.050 -0.044 0.000 0.856 506 N CB -0.469 37.994 38.487 -0.041 0.000 0.993 506 N HN 0.307 nan 8.380 nan 0.000 0.426 507 M N 0.466 120.074 119.600 0.013 0.000 2.086 507 M HA -0.078 4.403 4.480 0.002 0.000 0.261 507 M C 2.002 178.344 176.300 0.070 0.000 1.067 507 M CA 1.369 56.703 55.300 0.058 0.000 1.116 507 M CB -0.534 32.181 32.600 0.192 0.000 1.348 507 M HN 0.143 nan 8.290 nan 0.000 0.407 508 C N -0.288 119.064 119.300 0.086 0.000 2.429 508 C HA -0.106 4.355 4.460 0.002 0.000 0.277 508 C C 2.619 177.665 174.990 0.094 0.000 1.262 508 C CA 0.917 60.017 59.018 0.135 0.000 1.733 508 C CB -1.197 26.663 27.740 0.201 0.000 2.010 508 C HN 0.625 nan 8.230 nan 0.000 0.483 509 I N 0.567 121.166 120.570 0.049 0.000 2.226 509 I HA -0.208 3.963 4.170 0.002 0.000 0.245 509 I C 2.731 178.850 176.117 0.004 0.000 1.100 509 I CA 1.754 63.068 61.300 0.023 0.000 1.374 509 I CB -0.569 37.431 38.000 -0.001 0.000 1.057 509 I HN 0.316 nan 8.210 nan 0.000 0.413 510 S N 1.077 116.761 115.700 -0.026 0.000 2.353 510 S HA -0.170 4.301 4.470 0.002 0.000 0.222 510 S C 2.094 176.697 174.600 0.004 0.000 1.035 510 S CA 1.454 59.628 58.200 -0.044 0.000 1.025 510 S CB -0.379 62.755 63.200 -0.111 0.000 0.902 510 S HN 0.314 nan 8.310 nan 0.000 0.440 511 L N 1.183 122.435 121.223 0.050 0.000 2.079 511 L HA -0.117 4.224 4.340 0.002 0.000 0.210 511 L C 2.911 179.821 176.870 0.066 0.000 1.081 511 L CA 1.480 56.372 54.840 0.087 0.000 0.752 511 L CB -0.472 41.698 42.059 0.185 0.000 0.896 511 L HN 0.280 nan 8.230 nan 0.000 0.433 512 K N 0.586 121.025 120.400 0.066 0.000 2.025 512 K HA -0.142 4.179 4.320 0.002 0.000 0.207 512 K C 2.135 178.750 176.600 0.025 0.000 1.049 512 K CA 1.450 57.768 56.287 0.051 0.000 0.933 512 K CB -0.275 32.257 32.500 0.054 0.000 0.714 512 K HN 0.269 nan 8.250 nan 0.000 0.438 513 L N 0.805 122.036 121.223 0.014 0.000 2.079 513 L HA -0.170 4.171 4.340 0.002 0.000 0.210 513 L C 1.751 178.618 176.870 -0.005 0.000 1.081 513 L CA 1.406 56.246 54.840 0.001 0.000 0.752 513 L CB -0.205 41.849 42.059 -0.009 0.000 0.896 513 L HN 0.070 nan 8.230 nan 0.000 0.433 514 K N 0.274 120.671 120.400 -0.006 0.000 2.551 514 K HA 0.076 4.396 4.320 0.002 0.000 0.204 514 K C -0.157 176.429 176.600 -0.023 0.000 1.033 514 K CA -0.079 56.198 56.287 -0.016 0.000 1.187 514 K CB -0.339 32.150 32.500 -0.018 0.000 0.900 514 K HN 0.289 nan 8.250 nan 0.000 0.499 515 N N 1.872 120.565 118.700 -0.012 0.000 2.699 515 N HA -0.223 4.518 4.740 0.002 0.000 0.256 515 N C -0.435 175.051 175.510 -0.040 0.000 0.993 515 N CA 0.126 53.166 53.050 -0.015 0.000 0.759 515 N CB -0.422 38.054 38.487 -0.018 0.000 0.906 515 N HN 0.170 nan 8.380 nan 0.000 0.541 516 R N 1.030 121.508 120.500 -0.037 0.000 2.643 516 R HA 0.300 4.641 4.340 0.002 0.000 0.272 516 R C -0.184 176.121 176.300 0.010 0.000 0.995 516 R CA -0.407 55.627 56.100 -0.109 0.000 1.032 516 R CB 0.717 30.919 30.300 -0.163 0.000 1.126 516 R HN 0.020 nan 8.270 nan 0.000 0.505 517 K N 3.036 123.435 120.400 -0.002 0.000 2.480 517 K HA 0.168 4.489 4.320 0.002 0.000 0.241 517 K C -0.534 176.297 176.600 0.385 0.000 1.261 517 K CA -0.095 56.302 56.287 0.183 0.000 1.193 517 K CB 0.083 32.675 32.500 0.154 0.000 1.598 517 K HN 0.172 nan 8.250 nan 0.000 0.278 518 L N 3.332 124.730 121.223 0.291 0.000 2.278 518 L HA 0.284 4.625 4.340 0.002 0.000 0.287 518 L C -2.264 174.687 176.870 0.135 0.000 1.072 518 L CA -1.867 53.116 54.840 0.239 0.000 0.819 518 L CB 0.539 42.726 42.059 0.212 0.000 1.176 518 L HN 0.227 nan 8.230 nan 0.000 0.435 519 P HA 0.065 nan 4.420 nan 0.000 0.266 519 P C -2.006 175.333 177.300 0.066 0.000 1.193 519 P CA -0.800 62.340 63.100 0.066 0.000 0.770 519 P CB 0.020 31.741 31.700 0.035 0.000 0.836 520 P HA -0.143 nan 4.420 nan 0.000 0.222 520 P C 1.441 178.752 177.300 0.020 0.000 1.153 520 P CA 0.954 64.077 63.100 0.038 0.000 0.798 520 P CB -0.186 31.536 31.700 0.036 0.000 0.796 521 F N 0.844 120.733 119.950 -0.101 0.000 2.126 521 F HA -0.204 4.324 4.527 0.001 0.000 0.299 521 F C 1.859 177.509 175.800 -0.250 0.000 1.096 521 F CA 1.437 59.345 58.000 -0.154 0.000 1.255 521 F CB -0.571 38.337 39.000 -0.154 0.000 0.997 521 F HN -0.249 nan 8.300 nan 0.000 0.479 522 L N 0.306 121.482 121.223 -0.079 0.000 2.127 522 L HA -0.051 4.290 4.340 0.002 0.000 0.203 522 L C 2.258 178.995 176.870 -0.222 0.000 1.080 522 L CA 1.408 56.051 54.840 -0.328 0.000 0.768 522 L CB -1.332 40.629 42.059 -0.164 0.000 0.924 522 L HN 0.162 nan 8.230 nan 0.000 0.444 523 E N -0.632 119.535 120.200 -0.056 0.000 2.085 523 E HA -0.252 4.099 4.350 0.002 0.000 0.194 523 E C 2.012 178.583 176.600 -0.048 0.000 0.994 523 E CA 1.182 57.586 56.400 0.007 0.000 0.801 523 E CB 0.005 29.720 29.700 0.025 0.000 0.743 523 E HN 0.405 nan 8.360 nan 0.000 0.453 524 E N 1.028 121.148 120.200 -0.134 0.000 2.012 524 E HA -0.210 4.141 4.350 0.002 0.000 0.197 524 E C 2.162 178.634 176.600 -0.212 0.000 1.007 524 E CA 0.963 57.260 56.400 -0.172 0.000 0.816 524 E CB -0.218 29.343 29.700 -0.231 0.000 0.762 524 E HN 0.252 nan 8.360 nan 0.000 0.451 525 I N -0.175 120.153 120.570 -0.402 0.000 2.394 525 I HA -0.218 3.953 4.170 0.002 0.000 0.251 525 I C 1.065 177.106 176.117 -0.128 0.000 1.136 525 I CA 0.822 61.878 61.300 -0.406 0.000 1.425 525 I CB 0.031 37.611 38.000 -0.699 0.000 1.079 525 I HN 0.230 nan 8.210 nan 0.000 0.425 526 W N 1.313 122.567 121.300 -0.075 0.000 3.239 526 W HA 0.218 4.878 4.660 0.001 0.000 0.368 526 W C 0.166 176.667 176.519 -0.031 0.000 1.154 526 W CA -0.588 56.732 57.345 -0.042 0.000 1.860 526 W CB -0.853 28.594 29.460 -0.022 0.000 1.094 526 W HN 0.123 nan 8.180 nan 0.000 0.643 527 D N 0.087 120.567 120.400 0.133 0.000 2.708 527 D HA -0.151 4.490 4.640 0.002 0.000 0.236 527 D C 0.080 176.425 176.300 0.076 0.000 1.146 527 D CA 0.711 54.755 54.000 0.074 0.000 0.662 527 D CB -1.552 39.285 40.800 0.061 0.000 1.059 527 D HN -0.071 nan 8.370 nan 0.000 0.428 528 V N 0.329 120.297 119.914 0.091 0.000 2.266 528 V HA 0.301 4.422 4.120 0.002 0.000 0.240 528 V C 1.407 177.530 176.094 0.049 0.000 1.225 528 V CA 0.313 62.662 62.300 0.081 0.000 1.237 528 V CB 0.208 32.094 31.823 0.106 0.000 1.343 528 V HN 0.387 nan 8.190 nan 0.000 0.496 529 A N 0.000 122.842 122.820 0.036 0.000 2.254 529 A HA 0.000 4.321 4.320 0.002 0.000 0.244 529 A CA 0.000 52.051 52.037 0.023 0.000 0.836 529 A CB 0.000 19.010 19.000 0.017 0.000 0.831 529 A HN 0.000 nan 8.150 nan 0.000 0.486