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 3n9v_1_A DATA FIRST_RESID 261 DATA SEQUENCE MIQNFRFFAG TYNVNGQSPK ECLRLWLSNG IQAPDVYCVG FQELDLSKEA DATA SEQUENCE FFFHDTPKEE EWFKAVSEGL HPDAKYAKVK LIRLVGIMLL LYVKQEHAAY DATA SEQUENCE ISEVEAETVG TGIMGRMGNK GGVAIRFQFH NTSICVVNSH LAAHIEEYER DATA SEQUENCE RNQDYKDICS RMQFCQPDPS LPPLTISNHD VILWLGDLNY RIEELDVEKV DATA SEQUENCE KKLIEEKDFQ MLYAYDQLKI QVAAKTVFEG FTEGELTFQP TYKYDTGSDD DATA SEQUENCE WDTSXXXRAP AWCDRILWKG KNITQLSYQS HMALKTSDHK PVSSVFDIGV DATA SEQUENCE RVV 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 261 M HA 0.000 nan 4.480 nan 0.000 0.227 261 M C 0.000 176.267 176.300 -0.055 0.000 1.140 261 M CA 0.000 55.273 55.300 -0.044 0.000 0.988 261 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 262 I N 2.898 123.440 120.570 -0.046 0.000 2.396 262 I HA 0.504 4.672 4.170 -0.003 0.000 0.289 262 I C 0.402 176.482 176.117 -0.061 0.000 1.056 262 I CA -0.072 61.202 61.300 -0.042 0.000 1.365 262 I CB 1.148 39.130 38.000 -0.029 0.000 1.407 262 I HN 0.963 nan 8.210 nan 0.000 0.509 263 Q N 6.270 126.032 119.800 -0.063 0.000 2.340 263 Q HA 0.363 4.701 4.340 -0.003 0.000 0.268 263 Q C -1.006 174.926 176.000 -0.114 0.000 1.031 263 Q CA -0.783 54.935 55.803 -0.141 0.000 0.804 263 Q CB 1.762 30.357 28.738 -0.239 0.000 1.286 263 Q HN 0.496 nan 8.270 nan 0.000 0.448 264 N N 3.060 121.651 118.700 -0.182 0.000 2.514 264 N HA 0.333 5.071 4.740 -0.003 0.000 0.277 264 N C -1.347 173.999 175.510 -0.274 0.000 1.126 264 N CA 0.420 53.424 53.050 -0.077 0.000 0.978 264 N CB 0.435 38.895 38.487 -0.044 0.000 1.106 264 N HN 0.401 nan 8.380 nan 0.000 0.461 265 F N 0.142 120.188 119.950 0.161 0.000 2.561 265 F HA 0.456 4.982 4.527 -0.003 0.000 0.321 265 F C 0.911 176.889 175.800 0.296 0.000 1.065 265 F CA -0.986 57.146 58.000 0.221 0.000 0.934 265 F CB 1.750 40.948 39.000 0.331 0.000 1.215 265 F HN 0.012 nan 8.300 nan 0.000 0.471 266 R N 1.727 122.443 120.500 0.359 0.000 2.221 266 R HA 0.431 4.769 4.340 -0.003 0.000 0.327 266 R C -1.612 174.839 176.300 0.251 0.000 1.033 266 R CA -0.397 55.873 56.100 0.283 0.000 0.887 266 R CB 0.683 31.064 30.300 0.135 0.000 1.057 266 R HN 0.492 nan 8.270 nan 0.000 0.455 267 F N 3.463 123.527 119.950 0.189 0.000 2.427 267 F HA 0.305 4.831 4.527 -0.003 0.000 0.346 267 F C -0.133 175.786 175.800 0.198 0.000 1.120 267 F CA -0.812 57.307 58.000 0.198 0.000 1.033 267 F CB 1.152 40.285 39.000 0.220 0.000 1.126 267 F HN 0.403 nan 8.300 nan 0.000 0.462 268 F N 3.681 123.660 119.950 0.048 0.000 2.415 268 F HA 0.746 5.271 4.527 -0.003 0.000 0.348 268 F C -0.522 175.372 175.800 0.157 0.000 1.119 268 F CA -0.625 57.364 58.000 -0.018 0.000 1.069 268 F CB 0.688 39.444 39.000 -0.406 0.000 1.124 268 F HN 0.461 nan 8.300 nan 0.000 0.472 269 A N 4.460 127.134 122.820 -0.244 0.000 2.331 269 A HA 0.812 5.130 4.320 -0.003 0.000 0.320 269 A C -0.438 176.936 177.584 -0.350 0.000 1.138 269 A CA -0.233 51.781 52.037 -0.038 0.000 0.790 269 A CB 0.853 20.001 19.000 0.246 0.000 1.206 269 A HN 1.084 nan 8.150 nan 0.000 0.470 270 G N -0.083 108.728 108.800 0.019 0.000 2.620 270 G HA2 0.609 4.567 3.960 -0.003 0.000 0.301 270 G HA3 0.609 4.567 3.960 -0.003 0.000 0.301 270 G C -0.943 174.182 174.900 0.376 0.000 1.347 270 G CA -0.266 44.989 45.100 0.259 0.000 0.971 270 G HN 0.915 nan 8.290 nan 0.000 0.488 271 T N -0.153 114.638 114.554 0.396 0.000 2.916 271 T HA 0.616 4.964 4.350 -0.003 0.000 0.298 271 T C -2.202 172.554 174.700 0.094 0.000 1.031 271 T CA -0.506 61.722 62.100 0.214 0.000 0.993 271 T CB 1.375 70.359 68.868 0.192 0.000 1.045 271 T HN 0.545 nan 8.240 nan 0.000 0.454 272 Y N 4.912 125.070 120.300 -0.237 0.000 2.358 272 Y HA 0.463 5.011 4.550 -0.004 0.000 0.324 272 Y C -1.044 174.688 175.900 -0.280 0.000 1.123 272 Y CA -1.824 56.041 58.100 -0.392 0.000 1.067 272 Y CB 1.485 39.492 38.460 -0.756 0.000 1.230 272 Y HN 0.674 nan 8.280 nan 0.000 0.429 273 N N 4.753 123.301 118.700 -0.254 0.000 2.462 273 N HA 0.224 4.962 4.740 -0.003 0.000 0.242 273 N C 0.291 175.490 175.510 -0.519 0.000 1.010 273 N CA 0.030 52.783 53.050 -0.494 0.000 0.939 273 N CB 1.333 39.257 38.487 -0.939 0.000 1.127 273 N HN 0.522 nan 8.380 nan 0.000 0.509 274 V N 1.362 120.932 119.914 -0.574 0.000 3.596 274 V HA 0.216 4.334 4.120 -0.003 0.000 0.289 274 V C 0.769 176.749 176.094 -0.190 0.000 1.336 274 V CA -0.023 61.919 62.300 -0.597 0.000 1.137 274 V CB -1.322 30.012 31.823 -0.815 0.000 0.966 274 V HN 0.796 nan 8.190 nan 0.000 0.428 275 N N 1.435 120.074 118.700 -0.102 0.000 2.710 275 N HA -0.181 4.557 4.740 -0.003 0.000 0.249 275 N C 1.117 176.653 175.510 0.044 0.000 1.059 275 N CA 1.579 54.648 53.050 0.033 0.000 0.720 275 N CB -1.343 37.212 38.487 0.112 0.000 0.983 275 N HN 1.626 nan 8.380 nan 0.000 0.544 276 G N -2.310 106.504 108.800 0.023 0.000 2.159 276 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.256 276 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.256 276 G C -0.258 174.703 174.900 0.101 0.000 0.977 276 G CA 0.566 45.702 45.100 0.060 0.000 0.652 276 G HN 0.563 nan 8.290 nan 0.000 0.531 277 Q N 0.486 120.370 119.800 0.140 0.000 2.214 277 Q HA 0.625 4.963 4.340 -0.003 0.000 0.251 277 Q C 0.370 176.544 176.000 0.290 0.000 0.936 277 Q CA -0.239 55.670 55.803 0.177 0.000 0.894 277 Q CB 1.539 30.380 28.738 0.172 0.000 1.252 277 Q HN 0.278 nan 8.270 nan 0.000 0.448 278 S N 2.943 118.708 115.700 0.108 0.000 2.592 278 S HA 0.308 4.776 4.470 -0.003 0.000 0.271 278 S C -2.195 172.228 174.600 -0.294 0.000 1.326 278 S CA -0.920 57.218 58.200 -0.104 0.000 1.024 278 S CB 0.295 63.417 63.200 -0.130 0.000 0.921 278 S HN 0.401 nan 8.310 nan 0.000 0.527 279 P HA 0.227 nan 4.420 nan 0.000 0.267 279 P C -0.440 176.652 177.300 -0.346 0.000 1.209 279 P CA -0.135 62.438 63.100 -0.879 0.000 0.763 279 P CB 0.707 31.664 31.700 -1.239 0.000 0.816 280 K N 1.274 121.585 120.400 -0.149 0.000 2.365 280 K HA 0.154 4.472 4.320 -0.003 0.000 0.195 280 K C 0.565 177.139 176.600 -0.043 0.000 1.079 280 K CA 0.719 56.963 56.287 -0.072 0.000 0.979 280 K CB 0.493 32.985 32.500 -0.013 0.000 0.929 280 K HN 0.521 nan 8.250 nan 0.000 0.523 281 E N -0.431 119.765 120.200 -0.007 0.000 2.221 281 E HA 0.224 4.572 4.350 -0.003 0.000 0.268 281 E C -1.066 175.550 176.600 0.027 0.000 0.933 281 E CA -0.848 55.567 56.400 0.025 0.000 0.809 281 E CB 2.078 31.822 29.700 0.073 0.000 1.190 281 E HN 0.052 nan 8.360 nan 0.000 0.406 282 C N 3.144 122.454 119.300 0.016 0.000 2.634 282 C HA 0.073 4.531 4.460 -0.003 0.000 0.418 282 C C 1.352 176.380 174.990 0.063 0.000 1.373 282 C CA -0.055 58.971 59.018 0.014 0.000 1.756 282 C CB -1.022 26.714 27.740 -0.007 0.000 2.589 282 C HN 0.756 nan 8.230 nan 0.000 0.602 283 L N 5.748 127.020 121.223 0.082 0.000 2.592 283 L HA 0.113 4.451 4.340 -0.003 0.000 0.227 283 L C 2.521 179.420 176.870 0.049 0.000 1.127 283 L CA -0.022 54.918 54.840 0.166 0.000 0.884 283 L CB -0.663 41.557 42.059 0.269 0.000 1.065 283 L HN 0.722 nan 8.230 nan 0.000 0.457 284 R N 0.632 121.115 120.500 -0.029 0.000 2.133 284 R HA -0.189 4.149 4.340 -0.003 0.000 0.247 284 R C 2.121 178.400 176.300 -0.035 0.000 1.151 284 R CA 1.407 57.459 56.100 -0.081 0.000 0.971 284 R CB -0.870 29.381 30.300 -0.083 0.000 0.866 284 R HN 0.377 nan 8.270 nan 0.000 0.447 285 L N -0.982 120.254 121.223 0.022 0.000 2.043 285 L HA -0.222 4.116 4.340 -0.003 0.000 0.212 285 L C 2.416 179.326 176.870 0.067 0.000 1.075 285 L CA 1.579 56.459 54.840 0.065 0.000 0.752 285 L CB -0.444 41.660 42.059 0.075 0.000 0.891 285 L HN 0.287 nan 8.230 nan 0.000 0.432 286 W N 0.122 121.259 121.300 -0.272 0.000 2.480 286 W HA -0.027 4.631 4.660 -0.002 0.000 0.299 286 W C 1.945 178.313 176.519 -0.251 0.000 1.187 286 W CA 1.012 58.008 57.345 -0.580 0.000 1.347 286 W CB -0.240 28.950 29.460 -0.449 0.000 1.121 286 W HN -0.074 nan 8.180 nan 0.000 0.533 287 L N 0.979 122.003 121.223 -0.331 0.000 2.554 287 L HA 0.156 4.494 4.340 -0.003 0.000 0.225 287 L C 0.468 177.104 176.870 -0.391 0.000 1.104 287 L CA 0.844 55.279 54.840 -0.676 0.000 0.866 287 L CB -0.329 41.213 42.059 -0.863 0.000 1.047 287 L HN -0.021 nan 8.230 nan 0.000 0.468 288 S N -1.161 114.428 115.700 -0.185 0.000 2.777 288 S HA 0.205 4.673 4.470 -0.003 0.000 0.140 288 S C -0.741 173.805 174.600 -0.090 0.000 1.233 288 S CA -0.787 57.343 58.200 -0.116 0.000 1.157 288 S CB -0.065 62.995 63.200 -0.234 0.000 1.600 288 S HN 0.154 nan 8.310 nan 0.000 0.432 289 N N 1.784 120.500 118.700 0.027 0.000 2.696 289 N HA 0.488 5.226 4.740 -0.003 0.000 0.246 289 N C 0.800 176.358 175.510 0.080 0.000 1.057 289 N CA 0.675 53.758 53.050 0.055 0.000 0.867 289 N CB 0.668 39.232 38.487 0.129 0.000 1.141 289 N HN 1.034 nan 8.380 nan 0.000 0.517 290 G N 3.140 111.969 108.800 0.049 0.000 2.305 290 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.287 290 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.287 290 G C 0.149 175.114 174.900 0.107 0.000 1.036 290 G CA 1.008 46.151 45.100 0.072 0.000 0.887 290 G HN 0.782 nan 8.290 nan 0.000 0.505 291 I N -4.065 116.596 120.570 0.151 0.000 2.693 291 I HA 0.681 4.849 4.170 -0.003 0.000 0.303 291 I C 0.251 176.505 176.117 0.228 0.000 1.025 291 I CA -1.521 59.881 61.300 0.171 0.000 1.086 291 I CB 1.383 39.492 38.000 0.180 0.000 1.268 291 I HN 0.032 nan 8.210 nan 0.000 0.440 292 Q N 2.733 122.596 119.800 0.104 0.000 2.395 292 Q HA 0.312 4.650 4.340 -0.003 0.000 0.271 292 Q C 0.188 176.099 176.000 -0.148 0.000 1.026 292 Q CA -0.350 55.441 55.803 -0.019 0.000 0.900 292 Q CB 1.041 29.764 28.738 -0.025 0.000 1.266 292 Q HN 0.843 nan 8.270 nan 0.000 0.430 293 A N 4.536 127.025 122.820 -0.551 0.000 2.553 293 A HA 0.164 4.482 4.320 -0.003 0.000 0.258 293 A C -2.137 175.381 177.584 -0.111 0.000 1.069 293 A CA -0.913 50.826 52.037 -0.497 0.000 0.767 293 A CB -0.536 18.165 19.000 -0.499 0.000 0.997 293 A HN 0.366 nan 8.150 nan 0.000 0.512 294 P HA 0.116 nan 4.420 nan 0.000 0.271 294 P C 0.244 177.581 177.300 0.062 0.000 1.218 294 P CA -0.359 62.668 63.100 -0.122 0.000 0.780 294 P CB 0.699 32.095 31.700 -0.508 0.000 0.901 295 D N 0.133 120.592 120.400 0.098 0.000 2.149 295 D HA -0.023 4.615 4.640 -0.003 0.000 0.201 295 D C 0.358 176.722 176.300 0.107 0.000 0.972 295 D CA 1.543 55.687 54.000 0.240 0.000 0.835 295 D CB 0.258 41.294 40.800 0.393 0.000 0.966 295 D HN 0.110 nan 8.370 nan 0.000 0.476 296 V N 0.385 120.183 119.914 -0.194 0.000 2.709 296 V HA 0.280 4.399 4.120 -0.003 0.000 0.308 296 V C -1.208 174.798 176.094 -0.147 0.000 1.062 296 V CA -0.867 61.256 62.300 -0.296 0.000 0.901 296 V CB 2.089 33.358 31.823 -0.923 0.000 1.003 296 V HN -0.060 nan 8.190 nan 0.000 0.425 297 Y N 1.961 122.259 120.300 -0.004 0.000 2.341 297 Y HA 0.586 5.134 4.550 -0.004 0.000 0.338 297 Y C -0.072 175.941 175.900 0.187 0.000 0.965 297 Y CA -0.482 57.663 58.100 0.075 0.000 1.108 297 Y CB 1.958 40.321 38.460 -0.163 0.000 1.180 297 Y HN 0.646 nan 8.280 nan 0.000 0.458 298 C N 4.318 123.889 119.300 0.452 0.000 2.316 298 C HA 0.719 5.177 4.460 -0.003 0.000 0.324 298 C C -0.601 174.589 174.990 0.333 0.000 1.226 298 C CA -1.212 58.014 59.018 0.345 0.000 1.450 298 C CB -0.310 27.630 27.740 0.334 0.000 2.123 298 C HN 0.530 nan 8.230 nan 0.000 0.454 299 V N 3.055 123.123 119.914 0.258 0.000 2.443 299 V HA 0.822 4.940 4.120 -0.003 0.000 0.293 299 V C 0.468 176.608 176.094 0.077 0.000 1.021 299 V CA -0.057 62.337 62.300 0.156 0.000 0.848 299 V CB 1.760 33.631 31.823 0.080 0.000 0.998 299 V HN 1.020 nan 8.190 nan 0.000 0.424 300 G N 3.347 112.150 108.800 0.006 0.000 2.452 300 G HA2 0.775 4.733 3.960 -0.003 0.000 0.324 300 G HA3 0.775 4.733 3.960 -0.003 0.000 0.324 300 G C -1.488 173.264 174.900 -0.245 0.000 1.214 300 G CA -0.361 44.733 45.100 -0.010 0.000 0.947 300 G HN 0.357 nan 8.290 nan 0.000 0.478 301 F N -0.296 119.706 119.950 0.086 0.000 2.577 301 F HA 0.628 5.152 4.527 -0.004 0.000 0.318 301 F C 0.110 175.829 175.800 -0.134 0.000 1.065 301 F CA -0.725 57.229 58.000 -0.077 0.000 0.929 301 F CB 2.893 41.773 39.000 -0.200 0.000 1.237 301 F HN 0.289 nan 8.300 nan 0.000 0.468 302 Q N -0.281 119.476 119.800 -0.072 0.000 2.458 302 Q HA 0.460 4.798 4.340 -0.003 0.000 0.282 302 Q C -1.004 174.848 176.000 -0.247 0.000 1.106 302 Q CA -1.061 54.602 55.803 -0.234 0.000 0.814 302 Q CB 1.576 29.940 28.738 -0.622 0.000 1.425 302 Q HN 0.596 nan 8.270 nan 0.000 0.437 303 E N 0.486 120.595 120.200 -0.152 0.000 2.269 303 E HA -0.261 4.087 4.350 -0.003 0.000 0.223 303 E C 0.229 176.778 176.600 -0.086 0.000 1.244 303 E CA -0.049 56.319 56.400 -0.052 0.000 0.713 303 E CB -0.858 28.815 29.700 -0.045 0.000 1.178 303 E HN 0.486 nan 8.360 nan 0.000 0.370 304 L N 0.577 121.746 121.223 -0.089 0.000 2.083 304 L HA -0.055 4.283 4.340 -0.003 0.000 0.209 304 L C 0.827 177.693 176.870 -0.007 0.000 1.083 304 L CA 1.957 56.713 54.840 -0.139 0.000 0.752 304 L CB 0.301 42.281 42.059 -0.132 0.000 0.899 304 L HN 0.275 nan 8.230 nan 0.000 0.433 305 D N -1.913 118.507 120.400 0.033 0.000 2.970 305 D HA 0.180 4.818 4.640 -0.003 0.000 0.230 305 D C -0.035 176.313 176.300 0.079 0.000 1.276 305 D CA -0.296 53.743 54.000 0.065 0.000 0.910 305 D CB 1.362 42.202 40.800 0.066 0.000 1.590 305 D HN 0.004 nan 8.370 nan 0.000 0.551 306 L N 2.127 123.393 121.223 0.073 0.000 2.640 306 L HA 0.097 4.435 4.340 -0.003 0.000 0.230 306 L C 1.185 178.090 176.870 0.058 0.000 1.123 306 L CA -0.118 54.763 54.840 0.068 0.000 0.900 306 L CB 0.223 42.316 42.059 0.057 0.000 1.146 306 L HN 0.324 nan 8.230 nan 0.000 0.484 307 S N -0.319 115.422 115.700 0.069 0.000 2.573 307 S HA 0.044 4.512 4.470 -0.003 0.000 0.277 307 S C 1.248 175.897 174.600 0.081 0.000 1.346 307 S CA -0.531 57.706 58.200 0.062 0.000 1.034 307 S CB 0.972 64.215 63.200 0.072 0.000 0.879 307 S HN 0.087 nan 8.310 nan 0.000 0.528 308 K N 2.149 122.567 120.400 0.030 0.000 2.097 308 K HA -0.088 4.230 4.320 -0.003 0.000 0.205 308 K C 1.973 178.608 176.600 0.059 0.000 1.050 308 K CA 1.600 57.895 56.287 0.012 0.000 0.938 308 K CB -0.731 31.692 32.500 -0.127 0.000 0.718 308 K HN 0.903 nan 8.250 nan 0.000 0.442 309 E N 1.001 121.243 120.200 0.071 0.000 2.070 309 E HA -0.199 4.150 4.350 -0.003 0.000 0.197 309 E C 1.940 178.710 176.600 0.283 0.000 1.004 309 E CA 1.410 57.935 56.400 0.208 0.000 0.805 309 E CB -0.051 29.782 29.700 0.222 0.000 0.744 309 E HN 0.294 nan 8.360 nan 0.000 0.451 310 A N 0.351 123.300 122.820 0.215 0.000 1.902 310 A HA -0.191 4.127 4.320 -0.003 0.000 0.217 310 A C 2.000 179.714 177.584 0.217 0.000 1.181 310 A CA 1.332 53.483 52.037 0.191 0.000 0.623 310 A CB -0.880 18.202 19.000 0.137 0.000 0.818 310 A HN 0.528 nan 8.150 nan 0.000 0.443 311 F N -1.598 118.417 119.950 0.109 0.000 2.494 311 F HA -0.013 4.512 4.527 -0.003 0.000 0.298 311 F C 1.511 177.397 175.800 0.144 0.000 1.106 311 F CA 0.957 59.029 58.000 0.119 0.000 1.452 311 F CB -0.062 39.004 39.000 0.110 0.000 1.085 311 F HN 0.225 nan 8.300 nan 0.000 0.569 312 F N -1.502 118.329 119.950 -0.199 0.000 2.490 312 F HA 0.199 4.724 4.527 -0.003 0.000 0.280 312 F C 1.150 176.558 175.800 -0.654 0.000 1.030 312 F CA 0.816 58.490 58.000 -0.543 0.000 1.367 312 F CB -0.345 38.189 39.000 -0.777 0.000 1.131 312 F HN -0.190 nan 8.300 nan 0.000 0.632 313 F N -1.577 118.496 119.950 0.206 0.000 2.683 313 F HA 0.263 4.787 4.527 -0.004 0.000 0.306 313 F C 1.249 177.146 175.800 0.162 0.000 1.102 313 F CA 0.420 58.493 58.000 0.122 0.000 1.244 313 F CB -0.662 38.418 39.000 0.133 0.000 1.029 313 F HN 0.175 nan 8.300 nan 0.000 0.545 314 H N -0.729 118.418 119.070 0.127 0.000 4.923 314 H HA -0.253 4.300 4.556 -0.004 0.000 0.073 314 H C 0.038 175.428 175.328 0.103 0.000 0.574 314 H CA 1.723 57.818 56.048 0.077 0.000 1.046 314 H CB -1.484 28.299 29.762 0.035 0.000 0.465 314 H HN 0.134 nan 8.280 nan 0.000 0.757 315 D N 1.205 121.640 120.400 0.057 0.000 2.472 315 D HA 0.391 5.029 4.640 -0.003 0.000 0.237 315 D C 0.436 176.726 176.300 -0.017 0.000 1.141 315 D CA 1.638 55.624 54.000 -0.024 0.000 0.875 315 D CB 1.023 41.867 40.800 0.072 0.000 1.192 315 D HN 0.489 nan 8.370 nan 0.000 0.450 316 T N 0.510 115.035 114.554 -0.048 0.000 3.225 316 T HA 0.281 4.629 4.350 -0.003 0.000 0.356 316 T C -2.492 172.208 174.700 -0.001 0.000 1.460 316 T CA -1.197 60.900 62.100 -0.006 0.000 1.126 316 T CB 1.829 70.694 68.868 -0.004 0.000 1.321 316 T HN 0.030 nan 8.240 nan 0.000 0.478 317 P HA 0.143 nan 4.420 nan 0.000 0.245 317 P C 1.034 178.350 177.300 0.026 0.000 1.212 317 P CA 0.126 63.235 63.100 0.015 0.000 0.774 317 P CB 0.247 31.952 31.700 0.009 0.000 0.999 318 K N 0.698 121.129 120.400 0.052 0.000 2.148 318 K HA -0.134 4.184 4.320 -0.003 0.000 0.204 318 K C 1.985 178.682 176.600 0.163 0.000 1.050 318 K CA 0.901 57.261 56.287 0.120 0.000 0.942 318 K CB -0.295 32.306 32.500 0.168 0.000 0.724 318 K HN 0.356 nan 8.250 nan 0.000 0.446 319 E N 1.375 121.627 120.200 0.088 0.000 2.023 319 E HA -0.256 4.092 4.350 -0.003 0.000 0.196 319 E C 2.209 178.891 176.600 0.136 0.000 1.003 319 E CA 2.050 58.502 56.400 0.086 0.000 0.809 319 E CB 0.071 29.776 29.700 0.008 0.000 0.755 319 E HN 0.354 nan 8.360 nan 0.000 0.449 320 E N 1.061 121.318 120.200 0.095 0.000 2.110 320 E HA -0.245 4.103 4.350 -0.003 0.000 0.193 320 E C 1.737 178.418 176.600 0.135 0.000 0.988 320 E CA 1.502 57.986 56.400 0.140 0.000 0.804 320 E CB -0.748 29.002 29.700 0.082 0.000 0.745 320 E HN 0.553 nan 8.360 nan 0.000 0.458 321 E N -1.054 119.169 120.200 0.038 0.000 2.058 321 E HA -0.173 4.175 4.350 -0.003 0.000 0.194 321 E C 2.008 178.513 176.600 -0.157 0.000 0.997 321 E CA 1.440 57.778 56.400 -0.105 0.000 0.801 321 E CB -0.251 29.319 29.700 -0.217 0.000 0.746 321 E HN 0.797 nan 8.360 nan 0.000 0.450 322 W N -0.314 120.960 121.300 -0.044 0.000 2.476 322 W HA -0.033 4.625 4.660 -0.005 0.000 0.281 322 W C 2.026 178.576 176.519 0.051 0.000 1.230 322 W CA -0.079 57.202 57.345 -0.107 0.000 1.287 322 W CB -0.242 28.939 29.460 -0.465 0.000 1.108 322 W HN 0.056 nan 8.180 nan 0.000 0.567 323 F N 1.796 121.857 119.950 0.186 0.000 2.075 323 F HA -0.258 4.267 4.527 -0.004 0.000 0.297 323 F C 2.370 178.253 175.800 0.138 0.000 1.113 323 F CA 2.046 60.156 58.000 0.183 0.000 1.218 323 F CB -0.945 38.127 39.000 0.120 0.000 0.984 323 F HN -0.414 nan 8.300 nan 0.000 0.472 324 K N 0.353 120.751 120.400 -0.004 0.000 2.032 324 K HA -0.128 4.190 4.320 -0.003 0.000 0.209 324 K C 2.464 178.975 176.600 -0.149 0.000 1.048 324 K CA 1.073 57.283 56.287 -0.127 0.000 0.927 324 K CB -1.491 30.986 32.500 -0.040 0.000 0.712 324 K HN 0.521 nan 8.250 nan 0.000 0.441 325 A N 0.339 123.111 122.820 -0.080 0.000 1.940 325 A HA -0.114 4.204 4.320 -0.003 0.000 0.219 325 A C 2.437 180.023 177.584 0.003 0.000 1.176 325 A CA 1.933 53.942 52.037 -0.047 0.000 0.631 325 A CB -0.634 18.327 19.000 -0.065 0.000 0.814 325 A HN 0.251 nan 8.150 nan 0.000 0.446 326 V N -0.382 119.560 119.914 0.046 0.000 2.379 326 V HA -0.168 3.950 4.120 -0.003 0.000 0.245 326 V C 2.777 178.633 176.094 -0.396 0.000 1.044 326 V CA 2.185 64.445 62.300 -0.066 0.000 1.036 326 V CB -0.645 31.265 31.823 0.145 0.000 0.664 326 V HN 0.561 nan 8.190 nan 0.000 0.453 327 S N -0.227 115.208 115.700 -0.441 0.000 2.356 327 S HA -0.230 4.238 4.470 -0.003 0.000 0.223 327 S C 1.886 176.257 174.600 -0.381 0.000 1.032 327 S CA 1.574 59.455 58.200 -0.531 0.000 1.005 327 S CB -0.314 62.578 63.200 -0.512 0.000 0.867 327 S HN 0.674 nan 8.310 nan 0.000 0.449 328 E N 0.493 120.531 120.200 -0.269 0.000 2.204 328 E HA -0.088 4.260 4.350 -0.003 0.000 0.195 328 E C 2.033 178.507 176.600 -0.211 0.000 0.990 328 E CA 0.870 57.154 56.400 -0.194 0.000 0.821 328 E CB -0.246 29.372 29.700 -0.138 0.000 0.750 328 E HN 0.577 nan 8.360 nan 0.000 0.477 329 G N 0.365 109.006 108.800 -0.264 0.000 2.777 329 G HA2 0.067 4.025 3.960 -0.003 0.000 0.211 329 G HA3 0.067 4.025 3.960 -0.003 0.000 0.211 329 G C 0.655 175.301 174.900 -0.423 0.000 1.149 329 G CA -0.267 44.667 45.100 -0.276 0.000 0.785 329 G HN -0.013 nan 8.290 nan 0.000 0.536 330 L N 0.254 121.124 121.223 -0.587 0.000 2.476 330 L HA 0.149 4.487 4.340 -0.003 0.000 0.264 330 L C 0.953 177.640 176.870 -0.305 0.000 1.224 330 L CA -0.942 53.417 54.840 -0.802 0.000 0.821 330 L CB 0.293 41.648 42.059 -1.172 0.000 1.101 330 L HN 0.132 nan 8.230 nan 0.000 0.488 331 H N 3.893 122.871 119.070 -0.153 0.000 3.107 331 H HA -0.002 4.552 4.556 -0.004 0.000 0.301 331 H C -1.628 173.769 175.328 0.115 0.000 0.981 331 H CA -1.250 54.835 56.048 0.061 0.000 1.443 331 H CB 1.136 31.008 29.762 0.183 0.000 1.479 331 H HN 0.301 nan 8.280 nan 0.000 0.564 332 P HA -0.074 nan 4.420 nan 0.000 0.226 332 P C 0.504 177.914 177.300 0.184 0.000 1.153 332 P CA 0.627 63.796 63.100 0.114 0.000 0.777 332 P CB 0.506 32.205 31.700 -0.001 0.000 0.794 333 D N -0.236 120.385 120.400 0.368 0.000 2.363 333 D HA 0.162 4.800 4.640 -0.003 0.000 0.220 333 D C 0.893 177.204 176.300 0.019 0.000 0.994 333 D CA 0.487 54.583 54.000 0.161 0.000 0.890 333 D CB 0.160 41.038 40.800 0.129 0.000 0.906 333 D HN 0.182 nan 8.370 nan 0.000 0.530 334 A N 0.338 123.161 122.820 0.004 0.000 2.469 334 A HA 0.570 4.888 4.320 -0.003 0.000 0.299 334 A C -0.674 176.750 177.584 -0.267 0.000 1.098 334 A CA -0.924 50.974 52.037 -0.231 0.000 0.737 334 A CB 1.462 20.166 19.000 -0.493 0.000 1.312 334 A HN -0.023 nan 8.150 nan 0.000 0.414 335 K N 0.770 120.986 120.400 -0.306 0.000 2.172 335 K HA 0.624 4.942 4.320 -0.003 0.000 0.276 335 K C -1.733 174.656 176.600 -0.351 0.000 1.013 335 K CA -0.224 55.941 56.287 -0.203 0.000 0.913 335 K CB 0.963 33.406 32.500 -0.095 0.000 1.055 335 K HN 0.529 nan 8.250 nan 0.000 0.461 336 Y N 0.576 120.870 120.300 -0.010 0.000 2.429 336 Y HA 0.480 5.028 4.550 -0.004 0.000 0.342 336 Y C -0.193 175.763 175.900 0.093 0.000 1.004 336 Y CA -0.959 57.160 58.100 0.032 0.000 1.075 336 Y CB 2.364 40.807 38.460 -0.029 0.000 1.214 336 Y HN 0.780 nan 8.280 nan 0.000 0.455 337 A N 3.477 126.455 122.820 0.263 0.000 2.304 337 A HA 0.464 4.782 4.320 -0.003 0.000 0.323 337 A C -0.615 177.111 177.584 0.237 0.000 1.195 337 A CA -1.010 51.146 52.037 0.198 0.000 0.826 337 A CB 0.769 19.824 19.000 0.091 0.000 1.184 337 A HN 0.699 nan 8.150 nan 0.000 0.496 338 K N 2.831 123.342 120.400 0.184 0.000 2.383 338 K HA 0.298 4.616 4.320 -0.003 0.000 0.286 338 K C 0.131 176.677 176.600 -0.090 0.000 1.051 338 K CA -0.201 56.052 56.287 -0.057 0.000 0.974 338 K CB 0.664 33.163 32.500 -0.002 0.000 0.968 338 K HN 0.432 nan 8.250 nan 0.000 0.475 339 V N 3.264 123.077 119.914 -0.168 0.000 2.492 339 V HA 0.032 4.150 4.120 -0.003 0.000 0.241 339 V C 0.198 176.196 176.094 -0.160 0.000 1.041 339 V CA 0.915 63.116 62.300 -0.164 0.000 1.057 339 V CB -0.125 31.548 31.823 -0.250 0.000 0.711 339 V HN 0.774 nan 8.190 nan 0.000 0.468 340 K N -0.295 119.993 120.400 -0.186 0.000 2.557 340 K HA 0.547 4.865 4.320 -0.003 0.000 0.261 340 K C -1.869 174.649 176.600 -0.137 0.000 0.932 340 K CA -0.373 55.833 56.287 -0.135 0.000 0.829 340 K CB 1.954 34.400 32.500 -0.090 0.000 1.358 340 K HN 0.098 nan 8.250 nan 0.000 0.430 341 L N 4.706 125.860 121.223 -0.115 0.000 2.362 341 L HA 0.775 5.113 4.340 -0.003 0.000 0.275 341 L C -1.411 175.447 176.870 -0.020 0.000 0.998 341 L CA -1.082 53.709 54.840 -0.083 0.000 0.820 341 L CB 1.343 43.297 42.059 -0.174 0.000 1.270 341 L HN 0.820 nan 8.230 nan 0.000 0.415 342 I N 4.321 124.911 120.570 0.032 0.000 2.722 342 I HA 0.588 4.756 4.170 -0.003 0.000 0.295 342 I C -1.243 174.929 176.117 0.092 0.000 1.161 342 I CA -0.214 61.120 61.300 0.057 0.000 1.032 342 I CB 1.967 40.001 38.000 0.057 0.000 1.244 342 I HN 0.737 nan 8.210 nan 0.000 0.421 343 R N 5.875 126.448 120.500 0.122 0.000 2.604 343 R HA 0.724 5.062 4.340 -0.003 0.000 0.281 343 R C -2.284 174.130 176.300 0.191 0.000 1.020 343 R CA -0.799 55.395 56.100 0.157 0.000 0.899 343 R CB 1.696 32.088 30.300 0.154 0.000 1.205 343 R HN 0.609 nan 8.270 nan 0.000 0.450 344 L N 6.550 127.862 121.223 0.149 0.000 2.345 344 L HA 0.351 4.689 4.340 -0.003 0.000 0.274 344 L C 0.275 177.237 176.870 0.153 0.000 0.999 344 L CA 0.006 54.928 54.840 0.137 0.000 0.849 344 L CB 1.342 43.450 42.059 0.081 0.000 1.220 344 L HN 0.748 nan 8.230 nan 0.000 0.422 345 V N 4.145 124.171 119.914 0.186 0.000 0.684 345 V HA -0.405 3.713 4.120 -0.003 0.000 0.092 345 V C 1.430 177.596 176.094 0.120 0.000 0.885 345 V CA 2.014 64.408 62.300 0.158 0.000 3.119 345 V CB -1.932 30.011 31.823 0.200 0.000 0.252 345 V HN 0.911 nan 8.190 nan 0.000 0.198 346 G N 0.407 109.292 108.800 0.142 0.000 3.233 346 G HA2 0.512 4.470 3.960 -0.003 0.000 0.234 346 G HA3 0.512 4.470 3.960 -0.003 0.000 0.234 346 G C 0.080 175.030 174.900 0.083 0.000 1.137 346 G CA 0.235 45.395 45.100 0.099 0.000 0.763 346 G HN 0.624 nan 8.290 nan 0.000 0.549 347 I N 1.343 121.983 120.570 0.116 0.000 2.359 347 I HA 0.464 4.632 4.170 -0.003 0.000 0.284 347 I C -0.478 175.716 176.117 0.129 0.000 1.018 347 I CA -0.292 61.080 61.300 0.121 0.000 1.173 347 I CB 1.600 39.685 38.000 0.142 0.000 1.326 347 I HN -0.026 nan 8.210 nan 0.000 0.462 348 M N 6.942 126.642 119.600 0.165 0.000 2.464 348 M HA 0.597 5.075 4.480 -0.003 0.000 0.308 348 M C -2.094 174.351 176.300 0.241 0.000 1.127 348 M CA -0.849 54.569 55.300 0.196 0.000 0.913 348 M CB 2.807 35.533 32.600 0.210 0.000 1.689 348 M HN 0.460 nan 8.290 nan 0.000 0.445 349 L N 5.135 126.471 121.223 0.188 0.000 2.410 349 L HA 0.689 5.027 4.340 -0.003 0.000 0.270 349 L C -1.995 174.968 176.870 0.154 0.000 0.983 349 L CA -0.326 54.617 54.840 0.172 0.000 0.822 349 L CB 2.129 44.258 42.059 0.118 0.000 1.285 349 L HN 0.712 nan 8.230 nan 0.000 0.409 350 L N 5.247 126.577 121.223 0.178 0.000 2.346 350 L HA 0.612 4.950 4.340 -0.003 0.000 0.276 350 L C -1.159 175.742 176.870 0.052 0.000 1.006 350 L CA -0.843 54.055 54.840 0.097 0.000 0.817 350 L CB 1.986 44.187 42.059 0.237 0.000 1.272 350 L HN 0.508 nan 8.230 nan 0.000 0.421 351 L N 3.462 124.621 121.223 -0.107 0.000 2.349 351 L HA 0.552 4.890 4.340 -0.003 0.000 0.278 351 L C -1.431 175.324 176.870 -0.192 0.000 0.996 351 L CA 0.050 54.840 54.840 -0.083 0.000 0.825 351 L CB 1.101 43.063 42.059 -0.163 0.000 1.243 351 L HN 0.304 nan 8.230 nan 0.000 0.412 352 Y N 4.030 124.329 120.300 -0.002 0.000 2.485 352 Y HA 0.772 5.320 4.550 -0.003 0.000 0.345 352 Y C -0.056 175.866 175.900 0.036 0.000 0.998 352 Y CA -0.979 57.137 58.100 0.026 0.000 1.059 352 Y CB 2.189 40.661 38.460 0.020 0.000 1.234 352 Y HN 0.492 nan 8.280 nan 0.000 0.461 353 V N -1.336 118.717 119.914 0.232 0.000 2.962 353 V HA 0.584 4.702 4.120 -0.003 0.000 0.313 353 V C -0.771 175.471 176.094 0.245 0.000 1.099 353 V CA -1.836 60.563 62.300 0.165 0.000 0.971 353 V CB 1.774 33.555 31.823 -0.069 0.000 1.028 353 V HN 0.699 nan 8.190 nan 0.000 0.430 354 K N 1.344 121.825 120.400 0.135 0.000 2.485 354 K HA 0.025 4.343 4.320 -0.003 0.000 0.277 354 K C 0.983 177.497 176.600 -0.145 0.000 0.990 354 K CA 0.265 56.417 56.287 -0.225 0.000 0.994 354 K CB 0.518 32.784 32.500 -0.390 0.000 0.906 354 K HN 0.845 nan 8.250 nan 0.000 0.488 355 Q N 2.734 122.439 119.800 -0.159 0.000 2.152 355 Q HA -0.249 4.089 4.340 -0.003 0.000 0.206 355 Q C 1.514 177.488 176.000 -0.043 0.000 0.985 355 Q CA 2.178 57.941 55.803 -0.066 0.000 0.863 355 Q CB 0.020 28.719 28.738 -0.064 0.000 0.904 355 Q HN 0.711 nan 8.270 nan 0.000 0.422 356 E N -1.909 118.220 120.200 -0.119 0.000 2.338 356 E HA -0.208 4.140 4.350 -0.003 0.000 0.197 356 E C 0.936 177.614 176.600 0.129 0.000 1.007 356 E CA 1.116 57.492 56.400 -0.040 0.000 0.849 356 E CB -0.241 29.386 29.700 -0.121 0.000 0.774 356 E HN 0.525 nan 8.360 nan 0.000 0.506 357 H N 0.347 119.539 119.070 0.203 0.000 2.562 357 H HA 0.317 4.871 4.556 -0.004 0.000 0.267 357 H C 2.086 177.565 175.328 0.252 0.000 0.959 357 H CA 0.629 56.871 56.048 0.324 0.000 1.204 357 H CB 0.108 29.992 29.762 0.203 0.000 1.430 357 H HN 0.328 nan 8.280 nan 0.000 0.545 358 A N 1.491 124.435 122.820 0.205 0.000 1.927 358 A HA -0.216 4.102 4.320 -0.003 0.000 0.220 358 A C 2.602 180.206 177.584 0.034 0.000 1.185 358 A CA 2.043 54.125 52.037 0.076 0.000 0.639 358 A CB -0.859 18.159 19.000 0.030 0.000 0.820 358 A HN 0.413 nan 8.150 nan 0.000 0.451 359 A N -2.220 120.593 122.820 -0.013 0.000 2.125 359 A HA 0.017 4.335 4.320 -0.003 0.000 0.219 359 A C 1.671 178.989 177.584 -0.443 0.000 1.156 359 A CA 1.298 53.175 52.037 -0.266 0.000 0.671 359 A CB -0.621 18.120 19.000 -0.432 0.000 0.794 359 A HN 0.655 nan 8.150 nan 0.000 0.459 360 Y N -0.809 119.496 120.300 0.008 0.000 2.458 360 Y HA 0.332 4.883 4.550 0.002 0.000 0.256 360 Y C 0.354 176.285 175.900 0.052 0.000 1.159 360 Y CA -0.674 57.360 58.100 -0.111 0.000 1.261 360 Y CB 0.395 38.538 38.460 -0.529 0.000 1.119 360 Y HN 0.075 nan 8.280 nan 0.000 0.524 361 I N 1.523 122.187 120.570 0.156 0.000 2.342 361 I HA 0.250 4.418 4.170 -0.003 0.000 0.291 361 I C 0.347 176.516 176.117 0.087 0.000 1.010 361 I CA -0.156 61.228 61.300 0.142 0.000 1.308 361 I CB 0.726 38.713 38.000 -0.022 0.000 1.400 361 I HN 0.067 nan 8.210 nan 0.000 0.488 362 S N 3.600 119.383 115.700 0.139 0.000 2.671 362 S HA 0.493 4.961 4.470 -0.003 0.000 0.277 362 S C -0.430 174.239 174.600 0.115 0.000 1.165 362 S CA -0.893 57.359 58.200 0.087 0.000 0.822 362 S CB 2.100 65.334 63.200 0.057 0.000 1.150 362 S HN 0.618 nan 8.310 nan 0.000 0.479 363 E N -0.496 119.749 120.200 0.074 0.000 2.297 363 E HA -0.133 4.215 4.350 -0.003 0.000 0.228 363 E C -0.817 175.839 176.600 0.094 0.000 1.213 363 E CA 0.396 56.839 56.400 0.071 0.000 0.712 363 E CB -1.602 28.134 29.700 0.060 0.000 1.202 363 E HN 0.475 nan 8.360 nan 0.000 0.376 364 V N 1.525 121.492 119.914 0.090 0.000 2.508 364 V HA 0.107 4.225 4.120 -0.003 0.000 0.281 364 V C 0.657 176.797 176.094 0.077 0.000 1.041 364 V CA 0.549 62.906 62.300 0.095 0.000 1.016 364 V CB 1.137 32.980 31.823 0.033 0.000 0.984 364 V HN 0.169 nan 8.190 nan 0.000 0.478 365 E N 2.988 123.240 120.200 0.085 0.000 2.340 365 E HA 0.792 5.140 4.350 -0.003 0.000 0.273 365 E C -0.754 175.977 176.600 0.217 0.000 0.891 365 E CA -0.642 55.848 56.400 0.149 0.000 0.757 365 E CB 2.550 32.381 29.700 0.219 0.000 1.231 365 E HN 0.709 nan 8.360 nan 0.000 0.439 366 A N 2.137 125.100 122.820 0.238 0.000 2.422 366 A HA 0.703 5.021 4.320 -0.003 0.000 0.302 366 A C -0.665 177.021 177.584 0.170 0.000 1.041 366 A CA -0.590 51.585 52.037 0.230 0.000 0.708 366 A CB 1.667 20.735 19.000 0.113 0.000 1.257 366 A HN 0.401 nan 8.150 nan 0.000 0.414 367 E N 0.077 120.351 120.200 0.124 0.000 2.429 367 E HA 0.696 5.044 4.350 -0.003 0.000 0.276 367 E C -0.990 175.575 176.600 -0.059 0.000 0.953 367 E CA -0.277 56.093 56.400 -0.049 0.000 0.787 367 E CB 2.482 32.018 29.700 -0.273 0.000 1.307 367 E HN 0.867 nan 8.360 nan 0.000 0.458 368 T N -2.449 112.058 114.554 -0.078 0.000 2.906 368 T HA 0.730 5.078 4.350 -0.003 0.000 0.295 368 T C -0.993 173.665 174.700 -0.070 0.000 1.061 368 T CA -0.656 61.411 62.100 -0.055 0.000 1.000 368 T CB 1.375 70.230 68.868 -0.021 0.000 1.103 368 T HN 0.097 nan 8.240 nan 0.000 0.486 369 V N 1.484 121.370 119.914 -0.046 0.000 2.567 369 V HA 0.698 4.816 4.120 -0.003 0.000 0.298 369 V C 0.596 176.689 176.094 -0.001 0.000 1.047 369 V CA -0.647 61.630 62.300 -0.039 0.000 0.880 369 V CB 1.719 33.510 31.823 -0.054 0.000 1.009 369 V HN 1.335 nan 8.190 nan 0.000 0.429 370 G N 1.873 110.674 108.800 0.002 0.000 2.353 370 G HA2 0.531 4.489 3.960 -0.003 0.000 0.284 370 G HA3 0.531 4.489 3.960 -0.003 0.000 0.284 370 G C 0.437 175.357 174.900 0.033 0.000 1.172 370 G CA 0.372 45.490 45.100 0.029 0.000 0.854 370 G HN 0.893 nan 8.290 nan 0.000 0.485 371 T N -0.522 114.062 114.554 0.051 0.000 3.516 371 T HA 0.468 4.817 4.350 -0.003 0.000 0.300 371 T C 1.003 175.730 174.700 0.046 0.000 0.995 371 T CA 0.369 62.496 62.100 0.046 0.000 0.982 371 T CB 0.520 69.421 68.868 0.055 0.000 1.199 371 T HN 0.658 nan 8.240 nan 0.000 0.481 372 G N 1.825 110.660 108.800 0.058 0.000 3.223 372 G HA2 0.567 4.525 3.960 -0.003 0.000 0.198 372 G HA3 0.567 4.525 3.960 -0.003 0.000 0.198 372 G C -0.011 174.920 174.900 0.052 0.000 1.980 372 G CA -0.998 44.133 45.100 0.051 0.000 0.828 372 G HN 0.505 nan 8.290 nan 0.000 0.680 373 I N 1.457 122.072 120.570 0.075 0.000 2.752 373 I HA 0.011 4.179 4.170 -0.003 0.000 0.289 373 I C 0.903 177.056 176.117 0.061 0.000 1.197 373 I CA 0.796 62.136 61.300 0.067 0.000 1.432 373 I CB 0.535 38.595 38.000 0.099 0.000 1.359 373 I HN 0.464 nan 8.210 nan 0.000 0.571 374 M N 4.584 124.208 119.600 0.040 0.000 2.811 374 M HA -0.260 4.218 4.480 -0.003 0.000 0.183 374 M C 1.133 177.447 176.300 0.024 0.000 0.618 374 M CA 0.999 56.317 55.300 0.029 0.000 0.633 374 M CB -2.214 30.404 32.600 0.030 0.000 2.305 374 M HN 1.061 nan 8.290 nan 0.000 0.472 375 G N 0.937 109.753 108.800 0.027 0.000 2.187 375 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.261 375 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.261 375 G C 0.588 175.503 174.900 0.024 0.000 1.000 375 G CA 1.141 46.255 45.100 0.023 0.000 0.718 375 G HN 0.835 nan 8.290 nan 0.000 0.519 376 R N -1.904 118.615 120.500 0.031 0.000 2.551 376 R HA 0.442 4.780 4.340 -0.003 0.000 0.316 376 R C 0.882 177.200 176.300 0.030 0.000 0.934 376 R CA -0.269 55.844 56.100 0.022 0.000 1.117 376 R CB 0.181 30.484 30.300 0.005 0.000 1.626 376 R HN 0.396 nan 8.270 nan 0.000 0.513 377 M N 0.845 120.487 119.600 0.070 0.000 2.368 377 M HA 0.347 4.825 4.480 -0.003 0.000 0.311 377 M C 0.995 177.379 176.300 0.140 0.000 1.168 377 M CA -0.125 55.237 55.300 0.103 0.000 1.044 377 M CB 1.429 34.173 32.600 0.241 0.000 1.506 377 M HN 0.228 nan 8.290 nan 0.000 0.475 378 G N 0.417 109.301 108.800 0.140 0.000 3.262 378 G HA2 -0.056 3.902 3.960 -0.003 0.000 0.228 378 G HA3 -0.056 3.902 3.960 -0.003 0.000 0.228 378 G C 0.879 175.944 174.900 0.274 0.000 1.197 378 G CA -0.252 44.940 45.100 0.152 0.000 0.819 378 G HN 0.873 nan 8.290 nan 0.000 0.531 379 N N -0.088 118.844 118.700 0.387 0.000 2.309 379 N HA -0.031 4.707 4.740 -0.003 0.000 0.182 379 N C 0.475 176.044 175.510 0.097 0.000 1.018 379 N CA 0.847 54.040 53.050 0.239 0.000 0.876 379 N CB 0.160 38.688 38.487 0.068 0.000 0.972 379 N HN 0.135 nan 8.380 nan 0.000 0.434 380 K N -1.399 119.044 120.400 0.071 0.000 2.480 380 K HA 0.720 5.038 4.320 -0.003 0.000 0.258 380 K C -0.133 176.515 176.600 0.081 0.000 0.990 380 K CA -0.096 56.196 56.287 0.008 0.000 0.857 380 K CB 2.481 34.938 32.500 -0.071 0.000 1.384 380 K HN 0.242 nan 8.250 nan 0.000 0.446 381 G N -0.689 108.177 108.800 0.110 0.000 2.334 381 G HA2 0.382 4.340 3.960 -0.003 0.000 0.249 381 G HA3 0.382 4.340 3.960 -0.003 0.000 0.249 381 G C -1.221 173.761 174.900 0.137 0.000 1.327 381 G CA -0.319 44.848 45.100 0.112 0.000 0.979 381 G HN 0.826 nan 8.290 nan 0.000 0.471 382 G N -1.276 107.573 108.800 0.081 0.000 2.659 382 G HA2 0.921 4.879 3.960 -0.003 0.000 0.296 382 G HA3 0.921 4.879 3.960 -0.003 0.000 0.296 382 G C -0.721 174.177 174.900 -0.004 0.000 1.369 382 G CA 0.453 45.574 45.100 0.035 0.000 0.937 382 G HN 2.016 nan 8.290 nan 0.000 0.485 383 V N -1.877 118.024 119.914 -0.020 0.000 3.040 383 V HA 1.015 5.133 4.120 -0.003 0.000 0.312 383 V C -0.147 175.927 176.094 -0.033 0.000 1.115 383 V CA -0.768 61.526 62.300 -0.010 0.000 0.998 383 V CB 1.450 33.297 31.823 0.040 0.000 1.042 383 V HN 2.015 nan 8.190 nan 0.000 0.433 384 A N 3.310 126.150 122.820 0.032 0.000 2.549 384 A HA 0.917 5.235 4.320 -0.003 0.000 0.297 384 A C -1.224 176.480 177.584 0.200 0.000 1.061 384 A CA -0.633 51.463 52.037 0.098 0.000 0.690 384 A CB 1.657 20.763 19.000 0.178 0.000 1.287 384 A HN 1.022 nan 8.150 nan 0.000 0.402 385 I N 1.921 122.575 120.570 0.141 0.000 2.418 385 I HA 0.538 4.706 4.170 -0.003 0.000 0.287 385 I C -0.071 176.077 176.117 0.051 0.000 1.008 385 I CA -0.745 60.635 61.300 0.134 0.000 1.104 385 I CB 2.093 40.167 38.000 0.124 0.000 1.264 385 I HN 0.868 nan 8.210 nan 0.000 0.438 386 R N 6.100 126.511 120.500 -0.150 0.000 2.832 386 R HA 0.913 5.251 4.340 -0.003 0.000 0.271 386 R C -1.171 175.179 176.300 0.084 0.000 0.996 386 R CA -0.689 55.242 56.100 -0.281 0.000 0.977 386 R CB 1.239 31.027 30.300 -0.855 0.000 1.168 386 R HN 0.527 nan 8.270 nan 0.000 0.482 387 F N -2.715 117.179 119.950 -0.093 0.000 2.773 387 F HA 0.438 4.964 4.527 -0.002 0.000 0.314 387 F C -1.295 174.536 175.800 0.051 0.000 1.160 387 F CA -1.277 56.713 58.000 -0.016 0.000 0.920 387 F CB 1.664 40.656 39.000 -0.013 0.000 1.323 387 F HN 0.485 nan 8.300 nan 0.000 0.457 388 Q N 1.494 121.417 119.800 0.205 0.000 2.282 388 Q HA 0.450 4.788 4.340 -0.003 0.000 0.260 388 Q C -2.087 174.137 176.000 0.374 0.000 0.964 388 Q CA -0.869 55.023 55.803 0.149 0.000 0.880 388 Q CB 2.325 31.127 28.738 0.105 0.000 1.286 388 Q HN 0.651 nan 8.270 nan 0.000 0.445 389 F N 5.196 125.216 119.950 0.117 0.000 2.445 389 F HA 0.309 4.833 4.527 -0.004 0.000 0.348 389 F C 0.307 176.177 175.800 0.117 0.000 1.125 389 F CA -0.280 57.804 58.000 0.141 0.000 0.983 389 F CB -0.094 39.030 39.000 0.206 0.000 1.198 389 F HN 0.801 nan 8.300 nan 0.000 0.436 390 H N 2.717 121.821 119.070 0.056 0.000 1.452 390 H HA -0.328 4.228 4.556 -0.001 0.000 0.090 390 H C 0.078 175.407 175.328 0.003 0.000 0.629 390 H CA 1.818 57.835 56.048 -0.053 0.000 1.901 390 H CB -0.675 28.891 29.762 -0.327 0.000 2.257 390 H HN 0.524 nan 8.280 nan 0.000 0.961 391 N N 1.392 120.155 118.700 0.105 0.000 2.401 391 N HA 0.225 4.963 4.740 -0.003 0.000 0.264 391 N C -1.155 174.368 175.510 0.021 0.000 1.238 391 N CA 0.314 53.396 53.050 0.053 0.000 0.889 391 N CB 1.026 39.537 38.487 0.040 0.000 1.196 391 N HN 0.218 nan 8.380 nan 0.000 0.511 392 T N -0.191 114.377 114.554 0.025 0.000 2.861 392 T HA 0.429 4.777 4.350 -0.003 0.000 0.287 392 T C -0.240 174.449 174.700 -0.019 0.000 1.003 392 T CA -0.735 61.362 62.100 -0.004 0.000 0.977 392 T CB 1.368 70.229 68.868 -0.012 0.000 0.996 392 T HN 0.132 nan 8.240 nan 0.000 0.448 393 S N 3.160 118.828 115.700 -0.053 0.000 2.480 393 S HA 0.791 5.259 4.470 -0.003 0.000 0.286 393 S C -0.412 174.121 174.600 -0.113 0.000 1.180 393 S CA -0.765 57.394 58.200 -0.068 0.000 1.075 393 S CB 0.231 63.393 63.200 -0.063 0.000 0.996 393 S HN 0.603 nan 8.310 nan 0.000 0.487 394 I N 1.705 122.090 120.570 -0.307 0.000 2.686 394 I HA 0.514 4.682 4.170 -0.003 0.000 0.295 394 I C -0.898 174.878 176.117 -0.569 0.000 1.114 394 I CA -0.764 60.249 61.300 -0.478 0.000 1.038 394 I CB 2.210 39.726 38.000 -0.807 0.000 1.238 394 I HN 0.808 nan 8.210 nan 0.000 0.420 395 C N 6.178 125.200 119.300 -0.462 0.000 2.535 395 C HA 0.785 5.244 4.460 -0.003 0.000 0.319 395 C C -0.884 174.007 174.990 -0.166 0.000 1.171 395 C CA -0.221 58.499 59.018 -0.497 0.000 1.394 395 C CB 1.069 28.245 27.740 -0.939 0.000 1.990 395 C HN 0.568 nan 8.230 nan 0.000 0.466 396 V N 6.686 126.573 119.914 -0.045 0.000 2.444 396 V HA 0.574 4.692 4.120 -0.003 0.000 0.294 396 V C -0.319 175.763 176.094 -0.020 0.000 1.022 396 V CA -0.389 61.941 62.300 0.050 0.000 0.850 396 V CB 1.570 33.493 31.823 0.167 0.000 0.992 396 V HN 0.741 nan 8.190 nan 0.000 0.426 397 V N 3.813 123.645 119.914 -0.137 0.000 2.555 397 V HA 0.561 4.679 4.120 -0.003 0.000 0.302 397 V C -0.307 175.578 176.094 -0.349 0.000 1.038 397 V CA -0.692 61.364 62.300 -0.407 0.000 0.887 397 V CB 2.021 33.176 31.823 -1.113 0.000 0.991 397 V HN 0.888 nan 8.190 nan 0.000 0.434 398 N N 2.815 121.393 118.700 -0.203 0.000 2.372 398 N HA 0.625 5.364 4.740 -0.003 0.000 0.285 398 N C -0.758 174.751 175.510 -0.001 0.000 1.008 398 N CA -0.226 52.803 53.050 -0.036 0.000 0.880 398 N CB 2.066 40.586 38.487 0.055 0.000 1.239 398 N HN 0.869 nan 8.380 nan 0.000 0.484 399 S N 1.730 117.527 115.700 0.162 0.000 2.569 399 S HA 0.414 4.882 4.470 -0.003 0.000 0.280 399 S C -1.279 173.541 174.600 0.367 0.000 1.111 399 S CA -0.837 57.534 58.200 0.285 0.000 0.887 399 S CB 1.362 64.870 63.200 0.513 0.000 1.095 399 S HN 0.686 nan 8.310 nan 0.000 0.476 400 H N 1.994 121.181 119.070 0.196 0.000 2.860 400 H HA 0.544 5.098 4.556 -0.003 0.000 0.312 400 H C -1.120 174.299 175.328 0.151 0.000 0.995 400 H CA -0.846 55.293 56.048 0.152 0.000 1.311 400 H CB 0.535 30.357 29.762 0.099 0.000 1.478 400 H HN 0.562 nan 8.280 nan 0.000 0.508 401 L N 2.936 124.282 121.223 0.205 0.000 2.358 401 L HA 0.506 4.844 4.340 -0.003 0.000 0.268 401 L C 0.703 177.547 176.870 -0.044 0.000 1.032 401 L CA -1.128 53.770 54.840 0.096 0.000 0.805 401 L CB 1.195 43.354 42.059 0.166 0.000 1.253 401 L HN 0.640 nan 8.230 nan 0.000 0.452 402 A N 0.829 123.624 122.820 -0.041 0.000 2.616 402 A HA 0.141 4.459 4.320 -0.003 0.000 0.234 402 A C 0.980 178.533 177.584 -0.051 0.000 1.024 402 A CA 0.745 52.751 52.037 -0.052 0.000 0.758 402 A CB 0.008 18.997 19.000 -0.019 0.000 0.939 402 A HN 0.949 nan 8.150 nan 0.000 0.510 403 A N 2.009 124.808 122.820 -0.035 0.000 2.275 403 A HA 0.142 4.460 4.320 -0.003 0.000 0.212 403 A C 1.014 178.619 177.584 0.034 0.000 1.201 403 A CA 0.150 52.183 52.037 -0.006 0.000 0.843 403 A CB -0.382 18.616 19.000 -0.005 0.000 0.873 403 A HN 0.958 nan 8.150 nan 0.000 0.492 404 H N -0.047 119.005 119.070 -0.030 0.000 3.125 404 H HA 0.067 4.621 4.556 -0.003 0.000 0.310 404 H C 1.730 177.057 175.328 -0.002 0.000 0.980 404 H CA 0.888 56.926 56.048 -0.018 0.000 1.422 404 H CB 0.680 30.421 29.762 -0.035 0.000 1.432 404 H HN 0.263 nan 8.280 nan 0.000 0.577 405 I N 4.474 125.044 120.570 -0.001 0.000 2.179 405 I HA -0.218 3.950 4.170 -0.003 0.000 0.242 405 I C 2.339 178.576 176.117 0.200 0.000 1.088 405 I CA 2.630 63.981 61.300 0.084 0.000 1.357 405 I CB -1.650 36.354 38.000 0.005 0.000 1.051 405 I HN 0.845 nan 8.210 nan 0.000 0.409 406 E N 0.132 120.534 120.200 0.336 0.000 2.190 406 E HA -0.021 4.328 4.350 -0.003 0.000 0.191 406 E C 1.433 178.076 176.600 0.072 0.000 0.978 406 E CA 0.513 57.040 56.400 0.211 0.000 0.839 406 E CB -0.408 29.399 29.700 0.179 0.000 0.787 406 E HN 0.867 nan 8.360 nan 0.000 0.473 407 E N 0.675 120.869 120.200 -0.010 0.000 2.206 407 E HA 0.223 4.571 4.350 -0.003 0.000 0.244 407 E C 0.238 176.703 176.600 -0.225 0.000 1.055 407 E CA -0.466 55.734 56.400 -0.332 0.000 0.970 407 E CB 0.036 29.372 29.700 -0.607 0.000 1.256 407 E HN 0.761 nan 8.360 nan 0.000 0.456 408 Y N 0.341 120.632 120.300 -0.015 0.000 2.483 408 Y HA -0.095 4.453 4.550 -0.003 0.000 0.291 408 Y C 1.349 177.249 175.900 0.001 0.000 1.143 408 Y CA 0.565 58.648 58.100 -0.028 0.000 1.289 408 Y CB -0.344 38.172 38.460 0.093 0.000 0.983 408 Y HN 0.192 nan 8.280 nan 0.000 0.556 409 E N 1.148 121.227 120.200 -0.201 0.000 2.130 409 E HA -0.186 4.162 4.350 -0.003 0.000 0.196 409 E C 2.051 178.658 176.600 0.012 0.000 0.998 409 E CA 1.732 58.110 56.400 -0.037 0.000 0.806 409 E CB -0.232 29.370 29.700 -0.163 0.000 0.738 409 E HN 0.538 nan 8.360 nan 0.000 0.459 410 R N 0.176 120.650 120.500 -0.043 0.000 2.115 410 R HA 0.010 4.348 4.340 -0.003 0.000 0.230 410 R C 2.281 178.595 176.300 0.023 0.000 1.111 410 R CA 1.056 57.146 56.100 -0.017 0.000 0.976 410 R CB -0.102 30.173 30.300 -0.043 0.000 0.870 410 R HN 0.116 nan 8.270 nan 0.000 0.445 411 R N 0.355 120.860 120.500 0.009 0.000 2.062 411 R HA -0.017 4.321 4.340 -0.003 0.000 0.229 411 R C 1.909 178.320 176.300 0.185 0.000 1.128 411 R CA 1.282 57.391 56.100 0.015 0.000 0.960 411 R CB -0.302 29.798 30.300 -0.333 0.000 0.855 411 R HN 0.204 nan 8.270 nan 0.000 0.432 412 N N 1.131 119.976 118.700 0.240 0.000 2.094 412 N HA -0.242 4.496 4.740 -0.003 0.000 0.191 412 N C 1.774 177.403 175.510 0.199 0.000 1.023 412 N CA 1.391 54.591 53.050 0.250 0.000 0.857 412 N CB -0.383 38.243 38.487 0.231 0.000 1.013 412 N HN 0.202 nan 8.380 nan 0.000 0.426 413 Q N 0.984 120.864 119.800 0.133 0.000 2.084 413 Q HA -0.109 4.229 4.340 -0.003 0.000 0.202 413 Q C 1.012 177.074 176.000 0.103 0.000 0.978 413 Q CA 1.509 57.369 55.803 0.095 0.000 0.844 413 Q CB -0.170 28.600 28.738 0.054 0.000 0.898 413 Q HN 0.245 nan 8.270 nan 0.000 0.426 414 D N -0.978 119.495 120.400 0.121 0.000 2.097 414 D HA -0.181 4.457 4.640 -0.003 0.000 0.195 414 D C 1.587 177.984 176.300 0.163 0.000 0.989 414 D CA 1.279 55.355 54.000 0.128 0.000 0.827 414 D CB -0.484 40.398 40.800 0.137 0.000 0.966 414 D HN 0.399 nan 8.370 nan 0.000 0.456 415 Y N 1.532 121.887 120.300 0.091 0.000 2.181 415 Y HA -0.265 4.283 4.550 -0.003 0.000 0.288 415 Y C 2.515 178.414 175.900 -0.002 0.000 1.146 415 Y CA 3.003 61.118 58.100 0.026 0.000 1.164 415 Y CB -0.278 38.098 38.460 -0.140 0.000 0.982 415 Y HN -0.044 nan 8.280 nan 0.000 0.515 416 K N 0.030 120.468 120.400 0.064 0.000 2.097 416 K HA -0.151 4.167 4.320 -0.003 0.000 0.206 416 K C 1.635 178.189 176.600 -0.076 0.000 1.049 416 K CA 1.973 58.249 56.287 -0.018 0.000 0.933 416 K CB -1.054 31.492 32.500 0.077 0.000 0.717 416 K HN 0.505 nan 8.250 nan 0.000 0.442 417 D N 0.066 120.450 120.400 -0.028 0.000 2.194 417 D HA 0.045 4.683 4.640 -0.003 0.000 0.204 417 D C 1.839 178.114 176.300 -0.043 0.000 0.964 417 D CA 0.685 54.672 54.000 -0.023 0.000 0.846 417 D CB -0.064 40.740 40.800 0.007 0.000 0.962 417 D HN 0.494 nan 8.370 nan 0.000 0.490 418 I N 0.403 120.948 120.570 -0.042 0.000 2.179 418 I HA -0.301 3.867 4.170 -0.003 0.000 0.242 418 I C 2.283 178.353 176.117 -0.078 0.000 1.088 418 I CA 0.759 62.038 61.300 -0.035 0.000 1.357 418 I CB -0.176 37.865 38.000 0.068 0.000 1.051 418 I HN 0.076 nan 8.210 nan 0.000 0.409 419 C N 0.287 119.496 119.300 -0.152 0.000 2.429 419 C HA -0.144 4.314 4.460 -0.003 0.000 0.277 419 C C 3.273 178.227 174.990 -0.061 0.000 1.262 419 C CA 1.460 60.407 59.018 -0.117 0.000 1.733 419 C CB -1.165 26.433 27.740 -0.236 0.000 2.010 419 C HN 0.664 nan 8.230 nan 0.000 0.483 420 S N 0.632 116.295 115.700 -0.063 0.000 2.470 420 S HA 0.001 4.469 4.470 -0.003 0.000 0.225 420 S C 1.732 176.306 174.600 -0.043 0.000 1.006 420 S CA 0.597 58.775 58.200 -0.036 0.000 0.934 420 S CB -0.342 62.843 63.200 -0.024 0.000 0.778 420 S HN 0.686 nan 8.310 nan 0.000 0.517 421 R N -0.503 119.962 120.500 -0.059 0.000 2.282 421 R HA 0.371 4.709 4.340 -0.003 0.000 0.195 421 R C 0.129 176.361 176.300 -0.114 0.000 0.909 421 R CA -0.064 55.994 56.100 -0.070 0.000 1.039 421 R CB -0.224 30.041 30.300 -0.058 0.000 1.015 421 R HN 0.415 nan 8.270 nan 0.000 0.513 422 M N 2.596 122.111 119.600 -0.142 0.000 2.220 422 M HA 0.047 4.525 4.480 -0.003 0.000 0.343 422 M C -0.975 175.133 176.300 -0.320 0.000 1.470 422 M CA 0.863 56.005 55.300 -0.263 0.000 1.161 422 M CB 0.546 32.994 32.600 -0.252 0.000 1.737 422 M HN -0.079 nan 8.290 nan 0.000 0.464 423 Q N 4.975 124.531 119.800 -0.406 0.000 2.292 423 Q HA 0.402 4.740 4.340 -0.003 0.000 0.270 423 Q C -1.626 174.145 176.000 -0.383 0.000 1.024 423 Q CA -0.419 55.210 55.803 -0.289 0.000 0.768 423 Q CB 1.864 30.527 28.738 -0.125 0.000 1.250 423 Q HN 0.620 nan 8.270 nan 0.000 0.447 424 F N 1.631 121.608 119.950 0.044 0.000 2.408 424 F HA 0.333 4.858 4.527 -0.004 0.000 0.344 424 F C 0.974 176.796 175.800 0.036 0.000 1.112 424 F CA -0.915 57.114 58.000 0.048 0.000 1.096 424 F CB 0.700 39.752 39.000 0.087 0.000 1.129 424 F HN 0.556 nan 8.300 nan 0.000 0.486 425 C N 1.627 121.034 119.300 0.178 0.000 2.563 425 C HA 0.639 5.097 4.460 -0.003 0.000 0.358 425 C C -0.259 174.798 174.990 0.111 0.000 1.336 425 C CA -0.735 58.347 59.018 0.108 0.000 2.454 425 C CB 0.560 28.339 27.740 0.065 0.000 2.448 425 C HN 0.829 nan 8.230 nan 0.000 0.670 426 Q N 0.884 120.726 119.800 0.070 0.000 2.394 426 Q HA 0.369 4.707 4.340 -0.003 0.000 0.273 426 Q C -1.534 174.488 176.000 0.038 0.000 1.089 426 Q CA -1.533 54.302 55.803 0.054 0.000 0.812 426 Q CB 2.450 31.213 28.738 0.041 0.000 1.353 426 Q HN 0.606 nan 8.270 nan 0.000 0.438 427 P HA -0.216 nan 4.420 nan 0.000 0.216 427 P C 0.041 177.352 177.300 0.018 0.000 1.157 427 P CA 1.292 64.406 63.100 0.023 0.000 0.880 427 P CB 0.093 31.805 31.700 0.020 0.000 0.791 428 D N 0.940 121.349 120.400 0.016 0.000 2.363 428 D HA 0.020 4.658 4.640 -0.003 0.000 0.263 428 D C -1.410 174.898 176.300 0.013 0.000 1.258 428 D CA -1.581 52.426 54.000 0.012 0.000 0.907 428 D CB 0.862 41.668 40.800 0.010 0.000 1.107 428 D HN 0.167 nan 8.370 nan 0.000 0.495 429 P HA 0.007 nan 4.420 nan 0.000 0.255 429 P C 0.412 177.717 177.300 0.008 0.000 1.301 429 P CA 0.168 63.274 63.100 0.010 0.000 0.817 429 P CB 0.110 31.815 31.700 0.008 0.000 1.259 430 S N -1.684 114.021 115.700 0.008 0.000 2.629 430 S HA 0.247 4.715 4.470 -0.003 0.000 0.236 430 S C 0.386 174.990 174.600 0.006 0.000 1.010 430 S CA -0.474 57.730 58.200 0.006 0.000 0.981 430 S CB -0.412 62.791 63.200 0.004 0.000 0.919 430 S HN -0.006 nan 8.310 nan 0.000 0.514 431 L N 2.597 123.826 121.223 0.009 0.000 2.344 431 L HA 0.587 4.925 4.340 -0.003 0.000 0.272 431 L C -2.112 174.765 176.870 0.013 0.000 1.035 431 L CA -2.562 52.283 54.840 0.009 0.000 0.807 431 L CB 1.087 43.151 42.059 0.009 0.000 1.237 431 L HN 0.081 nan 8.230 nan 0.000 0.442 432 P HA 0.165 nan 4.420 nan 0.000 0.269 432 P C -2.639 174.677 177.300 0.027 0.000 1.215 432 P CA -1.024 62.086 63.100 0.016 0.000 0.780 432 P CB -0.368 31.340 31.700 0.012 0.000 0.898 433 P HA 0.198 nan 4.420 nan 0.000 0.274 433 P C -0.360 176.989 177.300 0.082 0.000 1.237 433 P CA -0.052 63.083 63.100 0.060 0.000 0.793 433 P CB 0.636 32.361 31.700 0.043 0.000 0.977 434 L N 1.050 122.364 121.223 0.152 0.000 2.334 434 L HA 0.397 4.735 4.340 -0.003 0.000 0.277 434 L C 1.424 178.481 176.870 0.312 0.000 1.075 434 L CA -0.449 54.504 54.840 0.188 0.000 0.804 434 L CB 1.051 43.216 42.059 0.177 0.000 1.174 434 L HN 0.469 nan 8.230 nan 0.000 0.438 435 T N -1.721 112.984 114.554 0.251 0.000 2.923 435 T HA 0.437 4.785 4.350 -0.003 0.000 0.281 435 T C 1.273 176.240 174.700 0.445 0.000 0.995 435 T CA -0.745 61.512 62.100 0.261 0.000 0.985 435 T CB 1.184 70.136 68.868 0.140 0.000 1.114 435 T HN 0.419 nan 8.240 nan 0.000 0.548 436 I N 1.119 121.918 120.570 0.382 0.000 2.264 436 I HA -0.196 3.972 4.170 -0.003 0.000 0.248 436 I C 2.819 179.173 176.117 0.396 0.000 1.111 436 I CA 1.853 63.382 61.300 0.381 0.000 1.382 436 I CB -0.446 37.717 38.000 0.272 0.000 1.060 436 I HN 0.863 nan 8.210 nan 0.000 0.418 437 S N -0.193 115.687 115.700 0.299 0.000 2.515 437 S HA -0.069 4.399 4.470 -0.003 0.000 0.231 437 S C 0.932 175.638 174.600 0.175 0.000 0.987 437 S CA 0.392 58.728 58.200 0.227 0.000 0.936 437 S CB -0.842 62.456 63.200 0.162 0.000 0.766 437 S HN 0.469 nan 8.310 nan 0.000 0.528 438 N N 1.663 120.466 118.700 0.171 0.000 3.091 438 N HA 0.276 5.014 4.740 -0.003 0.000 0.301 438 N C -1.076 174.204 175.510 -0.384 0.000 1.325 438 N CA -0.122 52.884 53.050 -0.073 0.000 1.143 438 N CB 0.076 38.494 38.487 -0.115 0.000 1.450 438 N HN 0.494 nan 8.380 nan 0.000 0.542 439 H N -1.571 117.485 119.070 -0.024 0.000 2.894 439 H HA 0.205 4.758 4.556 -0.004 0.000 0.367 439 H C -0.014 175.269 175.328 -0.075 0.000 1.144 439 H CA -0.844 55.163 56.048 -0.069 0.000 1.180 439 H CB 1.382 31.086 29.762 -0.096 0.000 1.758 439 H HN -0.011 nan 8.280 nan 0.000 0.541 440 D N 0.977 121.380 120.400 0.005 0.000 2.218 440 D HA -0.034 4.604 4.640 -0.003 0.000 0.204 440 D C 0.004 176.275 176.300 -0.049 0.000 0.976 440 D CA 1.161 55.141 54.000 -0.033 0.000 0.853 440 D CB 0.535 41.306 40.800 -0.049 0.000 0.939 440 D HN 0.054 nan 8.370 nan 0.000 0.481 441 V N 1.221 121.101 119.914 -0.058 0.000 2.623 441 V HA 0.342 4.460 4.120 -0.003 0.000 0.304 441 V C -0.461 175.576 176.094 -0.095 0.000 1.054 441 V CA -0.656 61.572 62.300 -0.119 0.000 0.882 441 V CB 2.556 34.242 31.823 -0.228 0.000 1.002 441 V HN -0.137 nan 8.190 nan 0.000 0.424 442 I N 5.830 126.373 120.570 -0.046 0.000 2.418 442 I HA 0.500 4.668 4.170 -0.003 0.000 0.287 442 I C -0.782 175.427 176.117 0.154 0.000 1.008 442 I CA -0.438 60.899 61.300 0.062 0.000 1.104 442 I CB 1.821 39.933 38.000 0.186 0.000 1.264 442 I HN 0.318 nan 8.210 nan 0.000 0.438 443 L N 5.750 127.062 121.223 0.149 0.000 2.296 443 L HA 0.477 4.815 4.340 -0.003 0.000 0.286 443 L C -1.078 176.031 176.870 0.400 0.000 1.023 443 L CA -0.456 54.530 54.840 0.244 0.000 0.812 443 L CB 1.839 43.960 42.059 0.103 0.000 1.223 443 L HN 0.583 nan 8.230 nan 0.000 0.421 444 W N 6.294 127.809 121.300 0.358 0.000 2.600 444 W HA 0.625 5.284 4.660 -0.001 0.000 0.325 444 W C -1.714 174.983 176.519 0.296 0.000 1.034 444 W CA -0.923 56.630 57.345 0.346 0.000 1.226 444 W CB 1.891 31.614 29.460 0.437 0.000 1.379 444 W HN 0.310 nan 8.180 nan 0.000 0.466 445 L N 3.657 125.212 121.223 0.554 0.000 2.359 445 L HA 1.110 5.448 4.340 -0.003 0.000 0.256 445 L C -0.092 177.035 176.870 0.429 0.000 1.026 445 L CA -0.826 54.286 54.840 0.453 0.000 0.828 445 L CB 1.643 43.891 42.059 0.315 0.000 1.406 445 L HN 0.615 nan 8.230 nan 0.000 0.413 446 G N -0.197 108.816 108.800 0.355 0.000 2.356 446 G HA2 0.270 4.228 3.960 -0.003 0.000 0.300 446 G HA3 0.270 4.228 3.960 -0.003 0.000 0.300 446 G C -2.137 172.912 174.900 0.248 0.000 1.331 446 G CA -0.465 44.808 45.100 0.288 0.000 0.905 446 G HN 0.901 nan 8.290 nan 0.000 0.587 447 D N 0.539 121.040 120.400 0.169 0.000 2.422 447 D HA 0.365 5.003 4.640 -0.003 0.000 0.227 447 D C 1.519 177.999 176.300 0.301 0.000 1.190 447 D CA -0.416 53.679 54.000 0.159 0.000 0.905 447 D CB 0.463 41.228 40.800 -0.058 0.000 1.034 447 D HN 0.313 nan 8.370 nan 0.000 0.507 448 L N 2.875 124.291 121.223 0.321 0.000 2.446 448 L HA 0.073 4.411 4.340 -0.003 0.000 0.219 448 L C 1.004 178.029 176.870 0.257 0.000 1.116 448 L CA -0.137 54.927 54.840 0.374 0.000 0.844 448 L CB -0.238 42.081 42.059 0.434 0.000 0.970 448 L HN 0.431 nan 8.230 nan 0.000 0.457 449 N N -1.460 117.372 118.700 0.220 0.000 2.878 449 N HA -0.220 4.518 4.740 -0.003 0.000 0.247 449 N C -0.341 175.194 175.510 0.041 0.000 1.021 449 N CA 0.760 53.865 53.050 0.091 0.000 0.873 449 N CB -1.269 37.233 38.487 0.025 0.000 1.128 449 N HN 0.274 nan 8.380 nan 0.000 0.571 450 Y N 0.955 121.347 120.300 0.153 0.000 2.411 450 Y HA 0.249 4.796 4.550 -0.004 0.000 0.333 450 Y C 1.695 177.694 175.900 0.165 0.000 1.186 450 Y CA 0.283 58.471 58.100 0.147 0.000 1.381 450 Y CB 0.650 39.173 38.460 0.105 0.000 1.273 450 Y HN -0.128 nan 8.280 nan 0.000 0.546 451 R N 1.789 122.457 120.500 0.280 0.000 3.112 451 R HA 0.537 4.875 4.340 -0.003 0.000 0.227 451 R C -0.982 175.438 176.300 0.201 0.000 1.519 451 R CA -1.095 55.132 56.100 0.210 0.000 1.051 451 R CB 0.729 31.122 30.300 0.154 0.000 1.652 451 R HN 0.460 nan 8.270 nan 0.000 0.517 452 I N 1.789 122.435 120.570 0.128 0.000 2.392 452 I HA 0.279 4.447 4.170 -0.003 0.000 0.295 452 I C 0.595 176.765 176.117 0.089 0.000 0.985 452 I CA -0.515 60.855 61.300 0.117 0.000 1.221 452 I CB 1.187 39.207 38.000 0.035 0.000 1.366 452 I HN 0.576 nan 8.210 nan 0.000 0.467 453 E N 3.078 123.352 120.200 0.123 0.000 2.299 453 E HA 0.698 5.046 4.350 -0.003 0.000 0.265 453 E C 0.459 177.090 176.600 0.051 0.000 0.911 453 E CA -0.037 56.425 56.400 0.103 0.000 0.789 453 E CB 1.678 31.471 29.700 0.156 0.000 1.246 453 E HN 0.583 nan 8.360 nan 0.000 0.427 454 E N 0.810 121.021 120.200 0.019 0.000 4.724 454 E HA -0.249 4.099 4.350 -0.003 0.000 0.169 454 E C 0.305 176.810 176.600 -0.158 0.000 1.223 454 E CA 1.819 58.195 56.400 -0.041 0.000 2.386 454 E CB -2.131 27.581 29.700 0.021 0.000 1.790 454 E HN 0.537 nan 8.360 nan 0.000 0.449 455 L N 2.092 123.134 121.223 -0.302 0.000 2.490 455 L HA 0.534 4.872 4.340 -0.003 0.000 0.274 455 L C 1.224 177.977 176.870 -0.195 0.000 1.201 455 L CA 0.483 55.126 54.840 -0.328 0.000 0.869 455 L CB 0.046 41.839 42.059 -0.443 0.000 1.123 455 L HN 0.769 nan 8.230 nan 0.000 0.484 456 D N 1.847 122.148 120.400 -0.166 0.000 2.382 456 D HA 0.191 4.829 4.640 -0.003 0.000 0.240 456 D C 0.988 177.198 176.300 -0.150 0.000 1.146 456 D CA -0.072 53.850 54.000 -0.130 0.000 0.897 456 D CB 1.456 42.193 40.800 -0.106 0.000 1.197 456 D HN 0.508 nan 8.370 nan 0.000 0.432 457 V N 1.420 121.246 119.914 -0.146 0.000 2.594 457 V HA -0.025 4.093 4.120 -0.003 0.000 0.253 457 V C 2.817 178.797 176.094 -0.191 0.000 1.069 457 V CA 3.244 65.431 62.300 -0.189 0.000 1.082 457 V CB -0.654 31.063 31.823 -0.177 0.000 0.680 457 V HN 0.875 nan 8.190 nan 0.000 0.469 458 E N 0.143 120.260 120.200 -0.138 0.000 2.028 458 E HA -0.257 4.091 4.350 -0.003 0.000 0.191 458 E C 2.271 178.801 176.600 -0.116 0.000 0.988 458 E CA 2.242 58.574 56.400 -0.113 0.000 0.799 458 E CB -1.046 28.606 29.700 -0.080 0.000 0.755 458 E HN 0.751 nan 8.360 nan 0.000 0.447 459 K N 0.406 120.735 120.400 -0.118 0.000 2.097 459 K HA 0.104 4.422 4.320 -0.003 0.000 0.206 459 K C 2.525 179.048 176.600 -0.128 0.000 1.049 459 K CA 1.374 57.594 56.287 -0.111 0.000 0.933 459 K CB -1.077 31.350 32.500 -0.121 0.000 0.717 459 K HN 0.334 nan 8.250 nan 0.000 0.442 460 V N 1.306 121.116 119.914 -0.172 0.000 2.427 460 V HA -0.221 3.897 4.120 -0.003 0.000 0.248 460 V C 2.409 178.364 176.094 -0.231 0.000 1.051 460 V CA 2.033 64.210 62.300 -0.204 0.000 1.048 460 V CB -0.256 31.412 31.823 -0.258 0.000 0.666 460 V HN 0.563 nan 8.190 nan 0.000 0.456 461 K N 0.436 120.683 120.400 -0.255 0.000 2.031 461 K HA -0.115 4.203 4.320 -0.003 0.000 0.205 461 K C 2.579 179.144 176.600 -0.058 0.000 1.049 461 K CA 1.660 57.813 56.287 -0.222 0.000 0.939 461 K CB -0.317 32.045 32.500 -0.230 0.000 0.717 461 K HN 0.484 nan 8.250 nan 0.000 0.438 462 K N 1.571 121.935 120.400 -0.060 0.000 2.026 462 K HA -0.092 4.227 4.320 -0.003 0.000 0.208 462 K C 1.987 178.567 176.600 -0.034 0.000 1.048 462 K CA 1.458 57.728 56.287 -0.029 0.000 0.929 462 K CB -1.187 31.291 32.500 -0.037 0.000 0.713 462 K HN 0.090 nan 8.250 nan 0.000 0.439 463 L N -0.086 121.106 121.223 -0.051 0.000 2.043 463 L HA -0.168 4.170 4.340 -0.003 0.000 0.212 463 L C 2.726 179.549 176.870 -0.078 0.000 1.075 463 L CA 1.534 56.341 54.840 -0.055 0.000 0.752 463 L CB -0.423 41.617 42.059 -0.032 0.000 0.891 463 L HN 0.347 nan 8.230 nan 0.000 0.432 464 I N -0.950 119.613 120.570 -0.010 0.000 2.394 464 I HA -0.248 3.920 4.170 -0.003 0.000 0.251 464 I C 2.656 178.818 176.117 0.076 0.000 1.136 464 I CA 0.799 62.160 61.300 0.101 0.000 1.425 464 I CB -0.300 37.852 38.000 0.254 0.000 1.079 464 I HN 0.148 nan 8.210 nan 0.000 0.425 465 E N 0.709 120.948 120.200 0.064 0.000 2.021 465 E HA -0.297 4.051 4.350 -0.003 0.000 0.200 465 E C 2.232 178.824 176.600 -0.014 0.000 1.015 465 E CA 1.677 58.108 56.400 0.053 0.000 0.824 465 E CB -0.823 28.903 29.700 0.043 0.000 0.762 465 E HN 0.798 nan 8.360 nan 0.000 0.454 466 E N -0.121 120.042 120.200 -0.061 0.000 2.485 466 E HA 0.059 4.407 4.350 -0.003 0.000 0.194 466 E C 0.903 177.391 176.600 -0.186 0.000 1.098 466 E CA 0.731 57.079 56.400 -0.087 0.000 0.878 466 E CB -1.014 28.647 29.700 -0.065 0.000 0.939 466 E HN 0.456 nan 8.360 nan 0.000 0.503 467 K N -0.225 119.972 120.400 -0.339 0.000 3.209 467 K HA -0.148 4.170 4.320 -0.003 0.000 0.289 467 K C -0.042 176.039 176.600 -0.865 0.000 1.191 467 K CA 0.844 56.685 56.287 -0.743 0.000 0.851 467 K CB -1.196 31.126 32.500 -0.298 0.000 1.242 467 K HN 0.450 nan 8.250 nan 0.000 0.480 468 D N 0.383 120.461 120.400 -0.536 0.000 2.619 468 D HA 0.075 4.713 4.640 -0.003 0.000 0.224 468 D C 0.373 176.584 176.300 -0.148 0.000 1.133 468 D CA -0.197 53.647 54.000 -0.259 0.000 1.017 468 D CB -0.182 40.556 40.800 -0.104 0.000 1.077 468 D HN 0.070 nan 8.370 nan 0.000 0.503 469 F N 0.557 120.597 119.950 0.150 0.000 2.748 469 F HA 0.056 4.582 4.527 -0.003 0.000 0.299 469 F C 2.335 178.268 175.800 0.222 0.000 1.154 469 F CA 0.198 58.353 58.000 0.259 0.000 1.446 469 F CB -0.110 39.043 39.000 0.255 0.000 1.112 469 F HN 0.276 nan 8.300 nan 0.000 0.584 470 Q N -0.669 119.287 119.800 0.261 0.000 2.049 470 Q HA -0.190 4.148 4.340 -0.003 0.000 0.198 470 Q C 2.233 178.374 176.000 0.235 0.000 0.971 470 Q CA 1.439 57.365 55.803 0.204 0.000 0.833 470 Q CB -0.288 28.522 28.738 0.120 0.000 0.896 470 Q HN 0.339 nan 8.270 nan 0.000 0.434 471 M N 0.660 120.379 119.600 0.199 0.000 2.159 471 M HA -0.138 4.341 4.480 -0.003 0.000 0.263 471 M C 1.778 178.264 176.300 0.311 0.000 1.063 471 M CA 1.285 56.706 55.300 0.202 0.000 1.110 471 M CB -0.300 32.395 32.600 0.158 0.000 1.374 471 M HN 0.171 nan 8.290 nan 0.000 0.411 472 L N -0.812 120.632 121.223 0.368 0.000 2.083 472 L HA -0.180 4.158 4.340 -0.003 0.000 0.209 472 L C 2.202 179.415 176.870 0.572 0.000 1.083 472 L CA 1.778 56.887 54.840 0.448 0.000 0.752 472 L CB -1.253 41.059 42.059 0.421 0.000 0.899 472 L HN 0.476 nan 8.230 nan 0.000 0.433 473 Y N 0.401 120.936 120.300 0.390 0.000 2.151 473 Y HA -0.288 4.260 4.550 -0.003 0.000 0.284 473 Y C 2.384 178.341 175.900 0.095 0.000 1.166 473 Y CA 1.192 59.415 58.100 0.206 0.000 1.163 473 Y CB -0.819 37.630 38.460 -0.018 0.000 0.974 473 Y HN 0.239 nan 8.280 nan 0.000 0.511 474 A N -1.223 121.597 122.820 -0.000 0.000 2.139 474 A HA -0.231 4.087 4.320 -0.003 0.000 0.221 474 A C 1.393 178.733 177.584 -0.406 0.000 1.159 474 A CA 1.854 53.719 52.037 -0.287 0.000 0.662 474 A CB -1.194 17.614 19.000 -0.320 0.000 0.796 474 A HN 0.638 nan 8.150 nan 0.000 0.463 475 Y N -1.030 119.274 120.300 0.006 0.000 2.531 475 Y HA 0.218 4.766 4.550 -0.003 0.000 0.249 475 Y C 0.361 176.288 175.900 0.044 0.000 1.168 475 Y CA -0.952 57.156 58.100 0.014 0.000 1.226 475 Y CB 0.114 38.596 38.460 0.037 0.000 1.177 475 Y HN 0.335 nan 8.280 nan 0.000 0.527 476 D N 0.495 121.001 120.400 0.175 0.000 2.383 476 D HA 0.001 4.639 4.640 -0.003 0.000 0.252 476 D C 1.057 177.387 176.300 0.049 0.000 1.166 476 D CA 0.332 54.462 54.000 0.217 0.000 0.879 476 D CB 1.032 42.058 40.800 0.376 0.000 1.164 476 D HN 0.215 nan 8.370 nan 0.000 0.462 477 Q N 2.116 121.984 119.800 0.113 0.000 2.135 477 Q HA -0.157 4.182 4.340 -0.003 0.000 0.204 477 Q C 1.615 177.527 176.000 -0.148 0.000 0.981 477 Q CA 0.854 56.681 55.803 0.039 0.000 0.856 477 Q CB -0.055 28.845 28.738 0.269 0.000 0.902 477 Q HN 0.608 nan 8.270 nan 0.000 0.425 478 L N 1.178 122.275 121.223 -0.210 0.000 2.056 478 L HA -0.158 4.180 4.340 -0.003 0.000 0.207 478 L C 2.168 178.794 176.870 -0.407 0.000 1.078 478 L CA 1.833 56.318 54.840 -0.592 0.000 0.749 478 L CB -0.502 41.256 42.059 -0.502 0.000 0.901 478 L HN 0.017 nan 8.230 nan 0.000 0.433 479 K N -0.131 120.088 120.400 -0.301 0.000 2.009 479 K HA -0.218 4.100 4.320 -0.003 0.000 0.210 479 K C 2.159 178.544 176.600 -0.358 0.000 1.049 479 K CA 2.357 58.394 56.287 -0.417 0.000 0.929 479 K CB -0.374 31.599 32.500 -0.878 0.000 0.714 479 K HN 0.411 nan 8.250 nan 0.000 0.440 480 I N 1.293 121.668 120.570 -0.325 0.000 2.151 480 I HA -0.340 3.828 4.170 -0.003 0.000 0.243 480 I C 2.631 178.592 176.117 -0.260 0.000 1.080 480 I CA 1.296 62.430 61.300 -0.276 0.000 1.339 480 I CB -0.274 37.574 38.000 -0.252 0.000 1.039 480 I HN 0.305 nan 8.210 nan 0.000 0.409 481 Q N 0.058 119.676 119.800 -0.304 0.000 2.119 481 Q HA -0.094 4.244 4.340 -0.003 0.000 0.201 481 Q C 2.486 178.357 176.000 -0.215 0.000 0.972 481 Q CA 1.220 56.867 55.803 -0.259 0.000 0.847 481 Q CB -0.626 27.947 28.738 -0.276 0.000 0.903 481 Q HN 0.410 nan 8.270 nan 0.000 0.433 482 V N 1.324 121.086 119.914 -0.253 0.000 2.343 482 V HA -0.245 3.873 4.120 -0.003 0.000 0.247 482 V C 2.355 178.361 176.094 -0.147 0.000 1.051 482 V CA 1.796 63.980 62.300 -0.195 0.000 1.036 482 V CB -1.114 30.578 31.823 -0.218 0.000 0.654 482 V HN 0.322 nan 8.190 nan 0.000 0.451 483 A N -0.104 122.618 122.820 -0.163 0.000 1.972 483 A HA -0.051 4.267 4.320 -0.003 0.000 0.219 483 A C 2.249 179.772 177.584 -0.103 0.000 1.169 483 A CA 1.831 53.790 52.037 -0.131 0.000 0.635 483 A CB -0.565 18.345 19.000 -0.151 0.000 0.810 483 A HN 0.599 nan 8.150 nan 0.000 0.446 484 A N -1.155 121.599 122.820 -0.110 0.000 2.208 484 A HA 0.208 4.526 4.320 -0.003 0.000 0.209 484 A C 1.037 178.588 177.584 -0.055 0.000 1.161 484 A CA 0.842 52.833 52.037 -0.076 0.000 0.782 484 A CB -0.371 18.583 19.000 -0.077 0.000 0.816 484 A HN 0.490 nan 8.150 nan 0.000 0.477 485 K N -1.106 119.254 120.400 -0.066 0.000 3.129 485 K HA -0.174 4.144 4.320 -0.003 0.000 0.273 485 K C 0.728 177.307 176.600 -0.035 0.000 1.123 485 K CA 1.134 57.394 56.287 -0.046 0.000 0.800 485 K CB -2.751 29.733 32.500 -0.027 0.000 1.238 485 K HN 0.793 nan 8.250 nan 0.000 0.492 486 T N -2.643 111.883 114.554 -0.048 0.000 3.081 486 T HA 0.302 4.650 4.350 -0.003 0.000 0.250 486 T C 0.776 175.434 174.700 -0.070 0.000 1.100 486 T CA 0.501 62.588 62.100 -0.020 0.000 1.038 486 T CB 0.117 68.997 68.868 0.020 0.000 0.962 486 T HN 0.327 nan 8.240 nan 0.000 0.516 487 V N -3.845 115.960 119.914 -0.182 0.000 3.225 487 V HA 0.630 4.748 4.120 -0.003 0.000 0.293 487 V C -0.651 175.182 176.094 -0.435 0.000 1.405 487 V CA -1.846 60.150 62.300 -0.507 0.000 1.038 487 V CB 0.622 32.089 31.823 -0.594 0.000 1.123 487 V HN 0.117 nan 8.190 nan 0.000 0.447 488 F N -0.345 119.072 119.950 -0.889 0.000 3.039 488 F HA -0.159 4.366 4.527 -0.004 0.000 0.287 488 F C 0.869 176.660 175.800 -0.015 0.000 0.956 488 F CA 1.237 58.868 58.000 -0.615 0.000 0.971 488 F CB -1.214 37.308 39.000 -0.796 0.000 0.943 488 F HN 0.786 nan 8.300 nan 0.000 0.766 489 E N 0.618 120.912 120.200 0.157 0.000 2.366 489 E HA 0.342 4.690 4.350 -0.003 0.000 0.266 489 E C 1.367 178.106 176.600 0.231 0.000 1.015 489 E CA 0.615 57.106 56.400 0.152 0.000 0.906 489 E CB 0.655 30.410 29.700 0.092 0.000 0.979 489 E HN 0.598 nan 8.360 nan 0.000 0.443 490 G N 3.194 112.059 108.800 0.108 0.000 2.176 490 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.253 490 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.253 490 G C -0.029 174.800 174.900 -0.119 0.000 0.979 490 G CA -0.307 44.780 45.100 -0.021 0.000 0.641 490 G HN 0.466 nan 8.290 nan 0.000 0.530 491 F N 1.221 121.123 119.950 -0.081 0.000 2.370 491 F HA 0.632 5.157 4.527 -0.004 0.000 0.324 491 F C 1.027 176.608 175.800 -0.365 0.000 1.116 491 F CA 0.055 57.953 58.000 -0.169 0.000 1.123 491 F CB 1.610 40.609 39.000 -0.001 0.000 1.238 491 F HN -0.034 nan 8.300 nan 0.000 0.536 492 T N 0.867 115.101 114.554 -0.534 0.000 2.885 492 T HA 0.340 4.688 4.350 -0.003 0.000 0.285 492 T C -1.119 173.055 174.700 -0.876 0.000 1.019 492 T CA -0.836 60.779 62.100 -0.809 0.000 1.010 492 T CB 1.815 69.931 68.868 -1.254 0.000 1.022 492 T HN 0.535 nan 8.240 nan 0.000 0.466 493 E N 0.609 120.480 120.200 -0.548 0.000 2.266 493 E HA 0.584 4.932 4.350 -0.003 0.000 0.268 493 E C 0.083 176.564 176.600 -0.198 0.000 0.879 493 E CA -0.822 55.370 56.400 -0.347 0.000 0.762 493 E CB 1.421 30.995 29.700 -0.210 0.000 1.199 493 E HN 0.782 nan 8.360 nan 0.000 0.422 494 G N 2.201 110.988 108.800 -0.022 0.000 2.636 494 G HA2 -0.000 3.958 3.960 -0.003 0.000 0.246 494 G HA3 -0.000 3.958 3.960 -0.003 0.000 0.246 494 G C -0.192 174.745 174.900 0.061 0.000 1.216 494 G CA -0.322 44.850 45.100 0.120 0.000 0.854 494 G HN 0.659 nan 8.290 nan 0.000 0.572 495 E N -0.265 119.942 120.200 0.011 0.000 2.452 495 E HA -0.008 4.340 4.350 -0.003 0.000 0.261 495 E C -0.086 176.384 176.600 -0.216 0.000 0.987 495 E CA -0.127 56.183 56.400 -0.150 0.000 0.926 495 E CB 0.270 29.915 29.700 -0.092 0.000 0.934 495 E HN 0.240 nan 8.360 nan 0.000 0.452 496 L N 4.991 125.851 121.223 -0.605 0.000 2.363 496 L HA 0.082 4.420 4.340 -0.003 0.000 0.286 496 L C 1.362 177.785 176.870 -0.745 0.000 1.106 496 L CA 0.009 54.233 54.840 -1.027 0.000 0.859 496 L CB 0.376 41.425 42.059 -1.684 0.000 1.223 496 L HN 0.661 nan 8.230 nan 0.000 0.446 497 T N -1.066 113.163 114.554 -0.541 0.000 3.054 497 T HA 0.201 4.549 4.350 -0.003 0.000 0.255 497 T C 0.141 174.732 174.700 -0.181 0.000 1.035 497 T CA -0.382 61.612 62.100 -0.177 0.000 0.941 497 T CB -0.214 68.659 68.868 0.009 0.000 1.026 497 T HN 0.214 nan 8.240 nan 0.000 0.533 498 F N 1.355 121.090 119.950 -0.359 0.000 2.507 498 F HA 0.703 5.229 4.527 -0.003 0.000 0.327 498 F C 0.093 175.571 175.800 -0.536 0.000 1.068 498 F CA -1.676 56.120 58.000 -0.341 0.000 0.965 498 F CB 1.065 39.935 39.000 -0.217 0.000 1.192 498 F HN 0.134 nan 8.300 nan 0.000 0.476 499 Q N 1.306 120.998 119.800 -0.181 0.000 2.394 499 Q HA 0.419 4.757 4.340 -0.003 0.000 0.248 499 Q C -2.720 173.400 176.000 0.200 0.000 0.992 499 Q CA -1.731 54.009 55.803 -0.106 0.000 0.888 499 Q CB 0.417 29.366 28.738 0.352 0.000 1.257 499 Q HN 0.388 nan 8.270 nan 0.000 0.462 500 P HA -0.088 nan 4.420 nan 0.000 0.266 500 P C 0.036 177.530 177.300 0.323 0.000 1.186 500 P CA 0.516 63.453 63.100 -0.271 0.000 0.767 500 P CB 0.505 31.850 31.700 -0.592 0.000 0.820 501 T N -0.944 113.862 114.554 0.420 0.000 3.105 501 T HA 0.214 4.562 4.350 -0.003 0.000 0.253 501 T C -0.302 174.757 174.700 0.599 0.000 1.047 501 T CA 0.003 62.435 62.100 0.553 0.000 0.944 501 T CB -0.574 68.571 68.868 0.461 0.000 1.016 501 T HN 0.370 nan 8.240 nan 0.000 0.544 502 Y N 0.686 121.106 120.300 0.200 0.000 2.519 502 Y HA 0.555 5.103 4.550 -0.003 0.000 0.336 502 Y C -1.472 174.377 175.900 -0.086 0.000 1.089 502 Y CA -1.657 56.406 58.100 -0.062 0.000 1.025 502 Y CB 1.719 40.044 38.460 -0.226 0.000 1.318 502 Y HN 0.063 nan 8.280 nan 0.000 0.452 503 K N 4.831 124.905 120.400 -0.544 0.000 2.292 503 K HA 0.531 4.849 4.320 -0.003 0.000 0.257 503 K C -2.061 174.317 176.600 -0.370 0.000 0.940 503 K CA -0.461 55.338 56.287 -0.813 0.000 0.811 503 K CB 1.031 32.707 32.500 -1.373 0.000 1.120 503 K HN 0.674 nan 8.250 nan 0.000 0.428 504 Y N 1.084 121.334 120.300 -0.084 0.000 2.496 504 Y HA 0.207 4.755 4.550 -0.003 0.000 0.331 504 Y C 0.127 175.996 175.900 -0.051 0.000 1.140 504 Y CA -0.698 57.358 58.100 -0.074 0.000 1.166 504 Y CB 1.254 39.649 38.460 -0.109 0.000 1.249 504 Y HN 0.597 nan 8.280 nan 0.000 0.479 505 D N 1.298 121.766 120.400 0.113 0.000 2.417 505 D HA 0.047 4.685 4.640 -0.003 0.000 0.250 505 D C -0.333 176.013 176.300 0.078 0.000 1.166 505 D CA 0.237 54.278 54.000 0.068 0.000 0.881 505 D CB 0.664 41.487 40.800 0.038 0.000 1.164 505 D HN 0.469 nan 8.370 nan 0.000 0.467 506 T N 1.565 116.161 114.554 0.071 0.000 2.934 506 T HA 0.350 4.698 4.350 -0.003 0.000 0.306 506 T C 1.402 176.129 174.700 0.044 0.000 1.042 506 T CA 0.454 62.596 62.100 0.069 0.000 1.145 506 T CB 0.692 69.600 68.868 0.067 0.000 0.982 506 T HN 0.597 nan 8.240 nan 0.000 0.544 507 G N 1.795 110.617 108.800 0.037 0.000 2.143 507 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.248 507 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.248 507 G C 0.244 175.143 174.900 -0.003 0.000 0.991 507 G CA 0.522 45.633 45.100 0.018 0.000 0.689 507 G HN 1.549 nan 8.290 nan 0.000 0.522 508 S N -2.270 113.422 115.700 -0.015 0.000 2.757 508 S HA 0.651 5.120 4.470 -0.003 0.000 0.285 508 S C -0.623 173.923 174.600 -0.091 0.000 1.196 508 S CA 0.163 58.338 58.200 -0.042 0.000 0.856 508 S CB 1.377 64.563 63.200 -0.022 0.000 1.212 508 S HN -0.085 nan 8.310 nan 0.000 0.516 509 D N 0.820 121.155 120.400 -0.108 0.000 2.440 509 D HA 0.318 4.956 4.640 -0.003 0.000 0.216 509 D C -0.839 175.395 176.300 -0.111 0.000 1.150 509 D CA 0.009 53.912 54.000 -0.162 0.000 0.832 509 D CB 0.048 40.730 40.800 -0.198 0.000 0.992 509 D HN 0.408 nan 8.370 nan 0.000 0.502 510 D N 0.027 120.372 120.400 -0.092 0.000 2.329 510 D HA 0.151 4.789 4.640 -0.003 0.000 0.246 510 D C 0.414 176.605 176.300 -0.181 0.000 1.111 510 D CA -0.197 53.699 54.000 -0.175 0.000 0.941 510 D CB 0.779 41.547 40.800 -0.053 0.000 1.169 510 D HN -0.012 nan 8.370 nan 0.000 0.441 511 W N 0.093 121.361 121.300 -0.053 0.000 2.215 511 W HA 0.327 4.985 4.660 -0.003 0.000 0.342 511 W C 0.358 176.790 176.519 -0.144 0.000 1.237 511 W CA -0.442 56.788 57.345 -0.192 0.000 1.283 511 W CB 0.639 29.964 29.460 -0.224 0.000 1.131 511 W HN 0.155 nan 8.180 nan 0.000 0.606 512 D N 0.037 120.479 120.400 0.070 0.000 2.896 512 D HA 0.430 5.068 4.640 -0.003 0.000 0.241 512 D C -1.156 175.091 176.300 -0.089 0.000 1.188 512 D CA -0.554 53.439 54.000 -0.011 0.000 0.879 512 D CB 1.457 42.241 40.800 -0.027 0.000 1.553 512 D HN 0.275 nan 8.370 nan 0.000 0.515 513 T N 0.235 114.743 114.554 -0.077 0.000 3.103 513 T HA 0.557 4.905 4.350 -0.003 0.000 0.352 513 T C -0.031 174.624 174.700 -0.074 0.000 1.048 513 T CA -0.765 61.270 62.100 -0.109 0.000 1.175 513 T CB 0.250 69.041 68.868 -0.127 0.000 1.029 513 T HN 0.217 nan 8.240 nan 0.000 0.498 519 A N 3.515 126.238 122.820 -0.161 0.000 2.313 519 A HA 0.659 4.977 4.320 -0.003 0.000 0.261 519 A C -2.061 175.333 177.584 -0.317 0.000 1.090 519 A CA -1.239 50.638 52.037 -0.267 0.000 0.807 519 A CB -0.057 18.802 19.000 -0.235 0.000 1.055 519 A HN 0.481 nan 8.150 nan 0.000 0.492 520 P HA 0.318 nan 4.420 nan 0.000 0.269 520 P C -0.526 176.591 177.300 -0.306 0.000 1.205 520 P CA 0.770 63.523 63.100 -0.580 0.000 0.780 520 P CB 0.490 31.522 31.700 -1.114 0.000 0.858 521 A N 1.113 123.840 122.820 -0.155 0.000 2.589 521 A HA 0.418 4.736 4.320 -0.003 0.000 0.296 521 A C -1.452 176.163 177.584 0.051 0.000 1.062 521 A CA -0.616 51.409 52.037 -0.020 0.000 0.686 521 A CB 0.918 20.018 19.000 0.166 0.000 1.282 521 A HN 0.460 nan 8.150 nan 0.000 0.404 522 W N 2.755 124.164 121.300 0.182 0.000 1.518 522 W HA 0.241 4.899 4.660 -0.004 0.000 0.426 522 W C 0.689 177.345 176.519 0.229 0.000 0.675 522 W CA -0.820 56.644 57.345 0.197 0.000 1.936 522 W CB 0.447 29.976 29.460 0.116 0.000 1.749 522 W HN 0.802 nan 8.180 nan 0.000 0.247 523 C N 0.122 119.666 119.300 0.406 0.000 2.425 523 C HA -0.129 4.330 4.460 -0.003 0.000 0.277 523 C C 0.879 176.078 174.990 0.347 0.000 1.280 523 C CA 1.074 60.287 59.018 0.325 0.000 1.744 523 C CB -0.519 27.356 27.740 0.226 0.000 1.989 523 C HN 0.307 nan 8.230 nan 0.000 0.491 524 D N 1.261 121.895 120.400 0.391 0.000 2.349 524 D HA 0.379 5.017 4.640 -0.003 0.000 0.232 524 D C -0.158 176.358 176.300 0.359 0.000 1.071 524 D CA 0.054 54.251 54.000 0.328 0.000 0.832 524 D CB 0.989 41.965 40.800 0.293 0.000 1.086 524 D HN 0.358 nan 8.370 nan 0.000 0.504 525 R N 1.672 122.374 120.500 0.338 0.000 2.808 525 R HA 0.634 4.972 4.340 -0.003 0.000 0.272 525 R C -0.526 175.994 176.300 0.367 0.000 0.995 525 R CA -0.825 55.501 56.100 0.376 0.000 0.917 525 R CB 1.934 32.364 30.300 0.217 0.000 1.217 525 R HN 0.403 nan 8.270 nan 0.000 0.471 526 I N 2.731 123.529 120.570 0.379 0.000 2.478 526 I HA 0.375 4.543 4.170 -0.003 0.000 0.287 526 I C -0.886 175.348 176.117 0.195 0.000 1.042 526 I CA -0.753 60.727 61.300 0.300 0.000 1.067 526 I CB 1.654 39.834 38.000 0.300 0.000 1.233 526 I HN 0.202 nan 8.210 nan 0.000 0.431 527 L N 5.604 126.989 121.223 0.269 0.000 2.279 527 L HA 0.710 5.048 4.340 -0.003 0.000 0.262 527 L C -1.120 176.103 176.870 0.588 0.000 1.019 527 L CA -0.358 54.626 54.840 0.241 0.000 0.823 527 L CB 1.749 43.754 42.059 -0.090 0.000 1.358 527 L HN 0.688 nan 8.230 nan 0.000 0.432 528 W N 0.433 121.954 121.300 0.368 0.000 3.213 528 W HA 0.752 5.410 4.660 -0.003 0.000 0.318 528 W C -1.761 174.724 176.519 -0.058 0.000 1.248 528 W CA -1.164 56.283 57.345 0.169 0.000 1.187 528 W CB 0.986 30.355 29.460 -0.152 0.000 1.403 528 W HN 0.560 nan 8.180 nan 0.000 0.556 529 K N 2.710 123.043 120.400 -0.112 0.000 2.523 529 K HA 0.897 5.215 4.320 -0.003 0.000 0.257 529 K C -0.586 175.959 176.600 -0.091 0.000 0.932 529 K CA -0.675 55.453 56.287 -0.265 0.000 0.812 529 K CB 2.002 34.068 32.500 -0.723 0.000 1.326 529 K HN 1.682 nan 8.250 nan 0.000 0.433 530 G N 2.003 110.789 108.800 -0.025 0.000 2.368 530 G HA2 0.107 4.065 3.960 -0.003 0.000 0.303 530 G HA3 0.107 4.065 3.960 -0.003 0.000 0.303 530 G C -1.688 173.215 174.900 0.006 0.000 1.590 530 G CA -1.160 43.922 45.100 -0.030 0.000 0.938 530 G HN 0.526 nan 8.290 nan 0.000 0.675 531 K N 0.739 121.129 120.400 -0.017 0.000 2.230 531 K HA 0.321 4.639 4.320 -0.003 0.000 0.253 531 K C 0.570 177.157 176.600 -0.020 0.000 1.008 531 K CA -0.129 56.154 56.287 -0.008 0.000 0.910 531 K CB 0.203 32.694 32.500 -0.016 0.000 0.994 531 K HN 0.537 nan 8.250 nan 0.000 0.495 532 N N 0.525 119.219 118.700 -0.009 0.000 2.727 532 N HA -0.209 4.529 4.740 -0.003 0.000 0.249 532 N C -1.223 174.256 175.510 -0.050 0.000 1.048 532 N CA 1.022 54.060 53.050 -0.020 0.000 0.714 532 N CB -1.229 37.244 38.487 -0.022 0.000 0.959 532 N HN 0.447 nan 8.380 nan 0.000 0.544 533 I N 0.332 120.870 120.570 -0.054 0.000 2.418 533 I HA 0.246 4.414 4.170 -0.003 0.000 0.287 533 I C 0.034 176.087 176.117 -0.107 0.000 1.008 533 I CA -0.365 60.839 61.300 -0.160 0.000 1.104 533 I CB 2.066 39.882 38.000 -0.307 0.000 1.264 533 I HN -0.165 nan 8.210 nan 0.000 0.438 534 T N 5.079 119.584 114.554 -0.082 0.000 2.824 534 T HA 0.289 4.637 4.350 -0.003 0.000 0.282 534 T C -0.571 174.078 174.700 -0.086 0.000 0.993 534 T CA -0.549 61.522 62.100 -0.049 0.000 0.967 534 T CB 1.885 70.748 68.868 -0.009 0.000 0.960 534 T HN 0.509 nan 8.240 nan 0.000 0.441 535 Q N 2.967 122.650 119.800 -0.194 0.000 2.296 535 Q HA 0.409 4.747 4.340 -0.003 0.000 0.257 535 Q C 0.318 176.168 176.000 -0.250 0.000 0.942 535 Q CA -0.458 55.097 55.803 -0.412 0.000 0.939 535 Q CB 0.596 29.009 28.738 -0.542 0.000 1.198 535 Q HN 0.677 nan 8.270 nan 0.000 0.429 536 L N 1.885 122.943 121.223 -0.275 0.000 2.416 536 L HA 0.185 4.523 4.340 -0.003 0.000 0.216 536 L C 0.351 177.158 176.870 -0.104 0.000 1.098 536 L CA 0.187 54.947 54.840 -0.132 0.000 0.840 536 L CB 0.223 42.231 42.059 -0.086 0.000 0.981 536 L HN 0.666 nan 8.230 nan 0.000 0.462 537 S N -2.167 113.436 115.700 -0.163 0.000 2.552 537 S HA 0.468 4.936 4.470 -0.003 0.000 0.272 537 S C -1.648 172.943 174.600 -0.014 0.000 1.150 537 S CA -0.676 57.489 58.200 -0.057 0.000 0.849 537 S CB 2.137 65.319 63.200 -0.030 0.000 1.113 537 S HN 0.020 nan 8.310 nan 0.000 0.458 538 Y N 1.442 121.708 120.300 -0.056 0.000 2.301 538 Y HA 0.580 5.128 4.550 -0.003 0.000 0.325 538 Y C -1.257 174.698 175.900 0.092 0.000 1.103 538 Y CA -0.626 57.486 58.100 0.019 0.000 1.182 538 Y CB 1.434 39.959 38.460 0.108 0.000 1.139 538 Y HN 0.962 nan 8.280 nan 0.000 0.443 539 Q N 2.309 122.031 119.800 -0.130 0.000 2.456 539 Q HA 0.751 5.089 4.340 -0.003 0.000 0.283 539 Q C -0.760 174.610 176.000 -1.051 0.000 1.084 539 Q CA -1.192 54.324 55.803 -0.479 0.000 0.801 539 Q CB 2.440 30.954 28.738 -0.373 0.000 1.434 539 Q HN 0.626 nan 8.270 nan 0.000 0.419 540 S N -0.352 114.641 115.700 -1.179 0.000 2.747 540 S HA 0.526 4.994 4.470 -0.003 0.000 0.300 540 S C -0.647 173.563 174.600 -0.650 0.000 1.121 540 S CA -0.738 56.989 58.200 -0.789 0.000 0.995 540 S CB 0.834 63.676 63.200 -0.597 0.000 1.113 540 S HN 0.641 nan 8.310 nan 0.000 0.547 541 H N 1.149 120.070 119.070 -0.248 0.000 2.716 541 H HA 0.291 4.845 4.556 -0.003 0.000 0.260 541 H C 0.305 175.516 175.328 -0.195 0.000 1.280 541 H CA -0.555 55.391 56.048 -0.171 0.000 1.506 541 H CB 0.872 30.546 29.762 -0.148 0.000 1.514 541 H HN 0.522 nan 8.280 nan 0.000 0.502 542 M N 0.707 120.244 119.600 -0.105 0.000 2.159 542 M HA -0.089 4.389 4.480 -0.003 0.000 0.263 542 M C 2.311 178.525 176.300 -0.143 0.000 1.063 542 M CA 1.013 56.208 55.300 -0.174 0.000 1.110 542 M CB -0.622 31.887 32.600 -0.152 0.000 1.374 542 M HN 0.565 nan 8.290 nan 0.000 0.411 543 A N 0.422 123.203 122.820 -0.065 0.000 2.070 543 A HA -0.010 4.308 4.320 -0.003 0.000 0.220 543 A C 1.271 178.832 177.584 -0.038 0.000 1.159 543 A CA 0.563 52.575 52.037 -0.043 0.000 0.656 543 A CB -0.690 18.308 19.000 -0.004 0.000 0.800 543 A HN 0.418 nan 8.150 nan 0.000 0.453 544 L N -0.005 121.189 121.223 -0.049 0.000 2.313 544 L HA 0.206 4.544 4.340 -0.003 0.000 0.282 544 L C 0.484 177.350 176.870 -0.006 0.000 1.092 544 L CA -0.042 54.786 54.840 -0.020 0.000 0.831 544 L CB 0.961 42.970 42.059 -0.084 0.000 1.159 544 L HN 0.190 nan 8.230 nan 0.000 0.442 545 K N 1.173 121.595 120.400 0.036 0.000 2.592 545 K HA 0.149 4.467 4.320 -0.003 0.000 0.203 545 K C 1.029 177.682 176.600 0.088 0.000 1.070 545 K CA -0.130 56.172 56.287 0.025 0.000 1.062 545 K CB 0.873 33.365 32.500 -0.013 0.000 0.814 545 K HN 0.477 nan 8.250 nan 0.000 0.502 546 T N 0.126 114.778 114.554 0.162 0.000 2.951 546 T HA -0.021 4.327 4.350 -0.003 0.000 0.268 546 T C 0.811 175.602 174.700 0.151 0.000 1.073 546 T CA 0.939 63.140 62.100 0.168 0.000 1.134 546 T CB 0.168 69.181 68.868 0.240 0.000 0.884 546 T HN 0.143 nan 8.240 nan 0.000 0.479 547 S N 0.291 116.096 115.700 0.175 0.000 2.726 547 S HA 0.302 4.770 4.470 -0.003 0.000 0.308 547 S C 0.246 174.968 174.600 0.203 0.000 1.115 547 S CA -0.703 57.588 58.200 0.152 0.000 0.965 547 S CB 1.354 64.594 63.200 0.067 0.000 1.145 547 S HN 0.343 nan 8.310 nan 0.000 0.532 548 D N -0.051 120.494 120.400 0.242 0.000 2.347 548 D HA 0.010 4.648 4.640 -0.003 0.000 0.213 548 D C 0.335 176.844 176.300 0.349 0.000 0.985 548 D CA 0.852 55.004 54.000 0.254 0.000 0.879 548 D CB -0.361 40.547 40.800 0.180 0.000 0.919 548 D HN 0.527 nan 8.370 nan 0.000 0.526 549 H N 0.096 119.377 119.070 0.352 0.000 2.525 549 H HA 0.362 4.916 4.556 -0.003 0.000 0.340 549 H C 0.319 175.836 175.328 0.314 0.000 1.168 549 H CA -0.732 55.561 56.048 0.407 0.000 1.247 549 H CB 1.409 31.357 29.762 0.310 0.000 1.568 549 H HN -0.195 nan 8.280 nan 0.000 0.536 550 K N 2.178 122.792 120.400 0.357 0.000 2.098 550 K HA 0.313 4.631 4.320 -0.003 0.000 0.258 550 K C -2.417 174.176 176.600 -0.012 0.000 0.973 550 K CA -2.090 54.247 56.287 0.083 0.000 0.898 550 K CB 1.090 33.545 32.500 -0.074 0.000 1.057 550 K HN 0.411 nan 8.250 nan 0.000 0.447 551 P HA 0.281 nan 4.420 nan 0.000 0.276 551 P C -0.571 176.556 177.300 -0.288 0.000 1.252 551 P CA -0.551 62.110 63.100 -0.731 0.000 0.802 551 P CB 0.781 31.230 31.700 -2.085 0.000 1.035 552 V N 0.335 120.184 119.914 -0.109 0.000 2.876 552 V HA 0.661 4.779 4.120 -0.003 0.000 0.312 552 V C -0.060 176.197 176.094 0.272 0.000 1.085 552 V CA -0.380 61.917 62.300 -0.005 0.000 0.945 552 V CB 2.033 33.830 31.823 -0.044 0.000 1.017 552 V HN 0.878 nan 8.190 nan 0.000 0.428 553 S N 1.720 117.554 115.700 0.222 0.000 2.579 553 S HA 0.879 5.347 4.470 -0.003 0.000 0.272 553 S C -0.929 173.673 174.600 0.003 0.000 1.141 553 S CA -0.620 57.647 58.200 0.112 0.000 0.843 553 S CB 2.101 65.476 63.200 0.292 0.000 1.122 553 S HN 1.021 nan 8.310 nan 0.000 0.468 554 S N 0.607 116.147 115.700 -0.267 0.000 2.536 554 S HA 0.670 5.138 4.470 -0.003 0.000 0.271 554 S C -1.586 172.713 174.600 -0.502 0.000 1.134 554 S CA -0.519 57.487 58.200 -0.323 0.000 0.897 554 S CB 1.393 64.363 63.200 -0.384 0.000 1.094 554 S HN 0.944 nan 8.310 nan 0.000 0.473 555 V N 4.768 124.418 119.914 -0.440 0.000 2.513 555 V HA 0.657 4.775 4.120 -0.003 0.000 0.299 555 V C -1.111 174.704 176.094 -0.465 0.000 1.035 555 V CA -0.458 61.679 62.300 -0.273 0.000 0.889 555 V CB 1.131 32.922 31.823 -0.053 0.000 0.988 555 V HN 0.812 nan 8.190 nan 0.000 0.440 556 F N 1.339 121.267 119.950 -0.036 0.000 2.532 556 F HA 0.488 5.013 4.527 -0.004 0.000 0.321 556 F C 0.139 175.949 175.800 0.018 0.000 1.089 556 F CA -0.854 57.083 58.000 -0.105 0.000 0.926 556 F CB 1.611 40.487 39.000 -0.205 0.000 1.168 556 F HN 0.342 nan 8.300 nan 0.000 0.459 557 D N 3.246 123.742 120.400 0.161 0.000 2.347 557 D HA 0.403 5.042 4.640 -0.003 0.000 0.235 557 D C -0.445 175.922 176.300 0.113 0.000 1.149 557 D CA 0.222 54.309 54.000 0.145 0.000 0.850 557 D CB 0.705 41.543 40.800 0.063 0.000 1.061 557 D HN 0.293 nan 8.370 nan 0.000 0.487 558 I N 1.684 122.357 120.570 0.171 0.000 2.404 558 I HA 0.348 4.516 4.170 -0.003 0.000 0.293 558 I C 1.031 177.225 176.117 0.129 0.000 0.992 558 I CA -1.008 60.311 61.300 0.031 0.000 1.149 558 I CB 2.069 39.920 38.000 -0.248 0.000 1.315 558 I HN 0.250 nan 8.210 nan 0.000 0.446 559 G N 5.919 114.747 108.800 0.046 0.000 2.349 559 G HA2 0.466 4.424 3.960 -0.003 0.000 0.281 559 G HA3 0.466 4.424 3.960 -0.003 0.000 0.281 559 G C -0.530 174.409 174.900 0.065 0.000 1.182 559 G CA -0.144 44.992 45.100 0.060 0.000 0.899 559 G HN 0.346 nan 8.290 nan 0.000 0.455 560 V N 4.069 124.058 119.914 0.126 0.000 2.513 560 V HA 0.405 4.523 4.120 -0.003 0.000 0.299 560 V C 0.259 176.338 176.094 -0.025 0.000 1.035 560 V CA -1.009 61.315 62.300 0.040 0.000 0.889 560 V CB 1.786 33.579 31.823 -0.049 0.000 0.988 560 V HN 0.747 nan 8.190 nan 0.000 0.440 561 R N 3.244 123.715 120.500 -0.048 0.000 2.248 561 R HA 0.492 4.830 4.340 -0.003 0.000 0.328 561 R C -1.074 175.179 176.300 -0.078 0.000 1.067 561 R CA -0.356 55.714 56.100 -0.051 0.000 0.924 561 R CB 0.972 31.256 30.300 -0.028 0.000 1.013 561 R HN 0.451 nan 8.270 nan 0.000 0.454 562 V N 3.910 123.753 119.914 -0.117 0.000 2.417 562 V HA 0.564 4.682 4.120 -0.003 0.000 0.291 562 V C 0.671 176.733 176.094 -0.054 0.000 1.024 562 V CA -0.536 61.663 62.300 -0.167 0.000 0.861 562 V CB 1.302 32.927 31.823 -0.329 0.000 0.985 562 V HN 0.693 nan 8.190 nan 0.000 0.436 563 V N 0.000 119.928 119.914 0.023 0.000 2.409 563 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 563 V CA 0.000 62.322 62.300 0.036 0.000 1.235 563 V CB 0.000 31.847 31.823 0.040 0.000 1.184 563 V HN 0.000 nan 8.190 nan 0.000 0.556