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 3mfe_1_H DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAAMQGLLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S 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 302 T HA 0.000 nan 4.350 nan 0.000 0.228 302 T C 0.000 174.725 174.700 0.041 0.000 1.109 302 T CA 0.000 62.126 62.100 0.043 0.000 1.349 302 T CB 0.000 68.904 68.868 0.060 0.000 0.612 303 I N 2.732 123.331 120.570 0.047 0.000 2.498 303 I HA 0.709 4.879 4.170 -0.000 0.000 0.290 303 I C -0.198 175.960 176.117 0.069 0.000 1.032 303 I CA -0.933 60.398 61.300 0.052 0.000 1.073 303 I CB 1.987 40.014 38.000 0.046 0.000 1.251 303 I HN 0.568 nan 8.210 nan 0.000 0.426 304 V N 2.739 122.700 119.914 0.079 0.000 2.960 304 V HA 1.054 5.174 4.120 -0.000 0.000 0.315 304 V C -0.593 175.567 176.094 0.110 0.000 1.087 304 V CA -0.682 61.676 62.300 0.096 0.000 0.982 304 V CB 1.776 33.655 31.823 0.093 0.000 1.039 304 V HN 0.877 nan 8.190 nan 0.000 0.437 305 A N 3.581 126.479 122.820 0.130 0.000 2.517 305 A HA 0.908 5.228 4.320 -0.000 0.000 0.297 305 A C -1.214 176.473 177.584 0.171 0.000 1.050 305 A CA -0.446 51.678 52.037 0.145 0.000 0.694 305 A CB 1.577 20.659 19.000 0.137 0.000 1.277 305 A HN 2.278 nan 8.150 nan 0.000 0.400 306 L N -1.076 120.268 121.223 0.202 0.000 2.466 306 L HA 0.776 5.115 4.340 -0.000 0.000 0.258 306 L C -0.739 176.305 176.870 0.289 0.000 0.973 306 L CA -0.775 54.216 54.840 0.253 0.000 0.826 306 L CB 1.626 43.876 42.059 0.319 0.000 1.372 306 L HN 0.485 nan 8.230 nan 0.000 0.409 307 K N 1.739 122.315 120.400 0.294 0.000 2.205 307 K HA 0.587 4.906 4.320 -0.000 0.000 0.279 307 K C -1.355 175.456 176.600 0.351 0.000 1.027 307 K CA -0.448 55.976 56.287 0.229 0.000 0.932 307 K CB 1.133 33.724 32.500 0.152 0.000 1.032 307 K HN 0.727 nan 8.250 nan 0.000 0.466 308 Y N -0.274 120.127 120.300 0.169 0.000 2.634 308 Y HA 0.551 5.100 4.550 -0.000 0.000 0.340 308 Y C -2.915 173.037 175.900 0.086 0.000 1.058 308 Y CA -3.707 54.455 58.100 0.103 0.000 1.081 308 Y CB 0.417 38.923 38.460 0.076 0.000 1.295 308 Y HN 0.379 nan 8.280 nan 0.000 0.487 309 P HA 0.245 nan 4.420 nan 0.000 0.269 309 P C 0.534 177.895 177.300 0.101 0.000 1.252 309 P CA 1.903 65.074 63.100 0.117 0.000 0.780 309 P CB 0.631 32.408 31.700 0.128 0.000 0.829 310 G N 2.236 111.017 108.800 -0.032 0.000 2.179 310 G HA2 0.023 3.983 3.960 -0.000 0.000 0.220 310 G HA3 0.023 3.983 3.960 -0.000 0.000 0.220 310 G C 0.343 175.172 174.900 -0.118 0.000 0.990 310 G CA -0.305 44.809 45.100 0.024 0.000 0.646 310 G HN 0.927 nan 8.290 nan 0.000 0.517 311 G N -2.187 106.215 108.800 -0.663 0.000 2.435 311 G HA2 0.679 4.639 3.960 -0.000 0.000 0.296 311 G HA3 0.679 4.639 3.960 -0.000 0.000 0.296 311 G C -1.514 172.975 174.900 -0.685 0.000 1.240 311 G CA 0.429 45.141 45.100 -0.646 0.000 0.872 311 G HN 1.570 nan 8.290 nan 0.000 0.480 312 V N -1.098 118.666 119.914 -0.250 0.000 3.012 312 V HA 0.807 4.927 4.120 -0.000 0.000 0.307 312 V C -1.329 174.937 176.094 0.287 0.000 1.166 312 V CA -0.573 61.766 62.300 0.065 0.000 0.974 312 V CB 1.900 33.777 31.823 0.090 0.000 1.040 312 V HN 1.494 nan 8.190 nan 0.000 0.428 313 V N 7.182 127.282 119.914 0.311 0.000 2.789 313 V HA 0.763 4.883 4.120 -0.000 0.000 0.311 313 V C -0.760 175.443 176.094 0.182 0.000 1.073 313 V CA -0.507 61.945 62.300 0.252 0.000 0.921 313 V CB 1.865 33.831 31.823 0.238 0.000 1.009 313 V HN 1.024 nan 8.190 nan 0.000 0.426 314 M N 6.221 125.906 119.600 0.142 0.000 2.327 314 M HA 0.882 5.362 4.480 -0.000 0.000 0.298 314 M C -1.000 175.352 176.300 0.086 0.000 1.065 314 M CA -0.362 55.009 55.300 0.117 0.000 0.916 314 M CB 1.831 34.502 32.600 0.118 0.000 1.630 314 M HN 0.928 nan 8.290 nan 0.000 0.442 315 A N 2.905 125.771 122.820 0.077 0.000 2.498 315 A HA 0.993 5.312 4.320 -0.000 0.000 0.298 315 A C -0.896 176.716 177.584 0.048 0.000 1.075 315 A CA -0.466 51.606 52.037 0.057 0.000 0.714 315 A CB 1.953 20.992 19.000 0.065 0.000 1.299 315 A HN 0.961 nan 8.150 nan 0.000 0.407 316 G N 0.560 109.378 108.800 0.030 0.000 2.696 316 G HA2 0.569 4.529 3.960 -0.000 0.000 0.295 316 G HA3 0.569 4.529 3.960 -0.000 0.000 0.295 316 G C -1.028 173.884 174.900 0.021 0.000 1.398 316 G CA -0.201 44.912 45.100 0.022 0.000 0.920 316 G HN 0.909 nan 8.290 nan 0.000 0.492 317 D N -0.449 119.963 120.400 0.020 0.000 2.414 317 D HA 0.223 4.863 4.640 -0.000 0.000 0.259 317 D C 0.151 176.452 176.300 0.001 0.000 1.269 317 D CA -0.479 53.530 54.000 0.014 0.000 1.028 317 D CB 1.242 42.046 40.800 0.008 0.000 1.093 317 D HN 0.244 nan 8.370 nan 0.000 0.545 318 R N -0.893 119.602 120.500 -0.007 0.000 2.509 318 R HA 0.171 4.511 4.340 -0.000 0.000 0.297 318 R C 0.695 176.986 176.300 -0.015 0.000 0.951 318 R CA -0.456 55.637 56.100 -0.012 0.000 1.103 318 R CB -0.030 30.258 30.300 -0.020 0.000 1.283 318 R HN 0.465 nan 8.270 nan 0.000 0.534 319 R N 0.839 121.329 120.500 -0.016 0.000 2.560 319 R HA 0.302 4.642 4.340 -0.000 0.000 0.270 319 R C -0.600 175.695 176.300 -0.007 0.000 1.074 319 R CA 0.097 56.187 56.100 -0.017 0.000 1.140 319 R CB 0.912 31.198 30.300 -0.024 0.000 1.073 319 R HN -0.034 nan 8.270 nan 0.000 0.527 320 S N 1.062 116.758 115.700 -0.007 0.000 2.572 320 S HA 0.412 4.882 4.470 -0.000 0.000 0.274 320 S C -1.451 173.147 174.600 -0.004 0.000 1.150 320 S CA -0.617 57.583 58.200 -0.001 0.000 0.944 320 S CB 1.414 64.616 63.200 0.005 0.000 1.071 320 S HN 0.730 nan 8.310 nan 0.000 0.479 321 T N 1.887 116.439 114.554 -0.003 0.000 2.893 321 T HA 0.636 4.986 4.350 -0.000 0.000 0.291 321 T C -0.801 173.898 174.700 -0.002 0.000 1.028 321 T CA -0.756 61.342 62.100 -0.005 0.000 0.995 321 T CB 1.785 70.649 68.868 -0.006 0.000 1.051 321 T HN 0.466 nan 8.240 nan 0.000 0.470 322 Q N 1.039 120.838 119.800 -0.003 0.000 2.644 322 Q HA 0.545 4.885 4.340 -0.000 0.000 0.245 322 Q C 0.855 176.854 176.000 -0.002 0.000 1.064 322 Q CA 0.920 56.722 55.803 -0.001 0.000 0.860 322 Q CB 0.058 28.795 28.738 -0.001 0.000 1.145 322 Q HN 1.345 nan 8.270 nan 0.000 0.515 323 G N 2.296 111.095 108.800 -0.002 0.000 2.588 323 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.273 323 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.273 323 G C 0.690 175.588 174.900 -0.004 0.000 1.211 323 G CA 0.224 45.323 45.100 -0.002 0.000 0.958 323 G HN 0.512 nan 8.290 nan 0.000 0.543 324 N N 0.834 119.531 118.700 -0.005 0.000 2.405 324 N HA 0.182 4.921 4.740 -0.000 0.000 0.175 324 N C 1.208 176.711 175.510 -0.010 0.000 1.051 324 N CA 0.457 53.502 53.050 -0.008 0.000 0.899 324 N CB -0.065 38.417 38.487 -0.008 0.000 1.000 324 N HN 0.570 nan 8.380 nan 0.000 0.451 325 M N 1.243 120.838 119.600 -0.008 0.000 2.217 325 M HA 0.158 4.638 4.480 -0.000 0.000 0.352 325 M C 0.066 176.359 176.300 -0.010 0.000 1.376 325 M CA 0.186 55.481 55.300 -0.009 0.000 1.107 325 M CB 0.969 33.565 32.600 -0.007 0.000 1.723 325 M HN -0.150 nan 8.290 nan 0.000 0.461 326 I N 2.919 123.481 120.570 -0.013 0.000 2.421 326 I HA -0.031 4.139 4.170 -0.000 0.000 0.291 326 I C 1.164 177.274 176.117 -0.011 0.000 1.089 326 I CA 0.111 61.401 61.300 -0.015 0.000 1.354 326 I CB 0.716 38.704 38.000 -0.021 0.000 1.413 326 I HN 0.841 nan 8.210 nan 0.000 0.513 327 S N 3.647 119.343 115.700 -0.008 0.000 2.524 327 S HA 0.320 4.789 4.470 -0.000 0.000 0.215 327 S C 0.605 175.203 174.600 -0.002 0.000 0.986 327 S CA -0.039 58.159 58.200 -0.004 0.000 0.911 327 S CB 0.567 63.766 63.200 -0.001 0.000 0.805 327 S HN 0.716 nan 8.310 nan 0.000 0.501 328 G N 0.119 108.916 108.800 -0.005 0.000 2.759 328 G HA2 0.584 4.544 3.960 -0.000 0.000 0.297 328 G HA3 0.584 4.544 3.960 -0.000 0.000 0.297 328 G C -0.398 174.495 174.900 -0.011 0.000 1.434 328 G CA -0.948 44.150 45.100 -0.003 0.000 0.980 328 G HN 0.113 nan 8.290 nan 0.000 0.531 329 R N -0.256 120.235 120.500 -0.014 0.000 2.521 329 R HA 0.174 4.514 4.340 -0.000 0.000 0.289 329 R C 0.173 176.457 176.300 -0.026 0.000 0.936 329 R CA 0.616 56.700 56.100 -0.027 0.000 1.089 329 R CB 0.986 31.263 30.300 -0.037 0.000 1.348 329 R HN 0.624 nan 8.270 nan 0.000 0.536 330 D N -0.604 119.790 120.400 -0.010 0.000 2.535 330 D HA 0.074 4.713 4.640 -0.000 0.000 0.229 330 D C -0.218 176.090 176.300 0.013 0.000 1.238 330 D CA -0.304 53.696 54.000 -0.000 0.000 0.824 330 D CB 0.592 41.396 40.800 0.007 0.000 1.045 330 D HN -0.237 nan 8.370 nan 0.000 0.500 331 V N 1.265 121.186 119.914 0.012 0.000 2.529 331 V HA 0.092 4.212 4.120 -0.000 0.000 0.292 331 V C 0.770 176.869 176.094 0.008 0.000 1.028 331 V CA -0.114 62.201 62.300 0.024 0.000 1.074 331 V CB 0.393 32.230 31.823 0.024 0.000 0.958 331 V HN 0.217 nan 8.190 nan 0.000 0.481 332 R N 4.123 124.632 120.500 0.016 0.000 2.229 332 R HA 0.370 4.710 4.340 -0.000 0.000 0.328 332 R C 0.355 176.564 176.300 -0.151 0.000 1.009 332 R CA -0.430 55.607 56.100 -0.104 0.000 0.864 332 R CB 1.300 31.519 30.300 -0.134 0.000 1.085 332 R HN 0.653 nan 8.270 nan 0.000 0.453 333 K N 0.949 121.232 120.400 -0.194 0.000 2.380 333 K HA 0.163 4.482 4.320 -0.000 0.000 0.198 333 K C -0.069 176.425 176.600 -0.177 0.000 1.070 333 K CA 0.207 56.432 56.287 -0.104 0.000 1.040 333 K CB 1.189 33.671 32.500 -0.029 0.000 0.903 333 K HN 0.199 nan 8.250 nan 0.000 0.549 334 V N 2.009 121.710 119.914 -0.356 0.000 2.417 334 V HA 0.333 4.453 4.120 -0.000 0.000 0.291 334 V C -1.192 174.627 176.094 -0.460 0.000 1.024 334 V CA -0.767 61.391 62.300 -0.237 0.000 0.861 334 V CB 0.681 32.442 31.823 -0.103 0.000 0.985 334 V HN 0.037 nan 8.190 nan 0.000 0.436 335 Y N 3.508 123.860 120.300 0.088 0.000 2.442 335 Y HA 0.567 5.117 4.550 0.001 0.000 0.344 335 Y C 0.218 176.176 175.900 0.097 0.000 0.976 335 Y CA -1.004 57.148 58.100 0.086 0.000 1.040 335 Y CB 1.829 40.343 38.460 0.089 0.000 1.228 335 Y HN 0.469 nan 8.280 nan 0.000 0.451 336 I N 2.860 123.575 120.570 0.243 0.000 2.517 336 I HA 0.016 4.186 4.170 -0.000 0.000 0.285 336 I C 0.963 177.181 176.117 0.168 0.000 1.106 336 I CA 0.462 61.861 61.300 0.165 0.000 1.402 336 I CB 0.886 38.949 38.000 0.105 0.000 1.399 336 I HN 0.856 nan 8.210 nan 0.000 0.535 337 T N 0.281 114.932 114.554 0.163 0.000 3.015 337 T HA 0.126 4.476 4.350 -0.000 0.000 0.250 337 T C 0.144 174.859 174.700 0.025 0.000 1.057 337 T CA -0.000 62.173 62.100 0.123 0.000 1.066 337 T CB 0.053 69.063 68.868 0.236 0.000 0.959 337 T HN 0.735 nan 8.240 nan 0.000 0.488 338 D N -0.539 119.888 120.400 0.045 0.000 2.779 338 D HA 0.163 4.803 4.640 -0.000 0.000 0.331 338 D C -0.409 175.898 176.300 0.012 0.000 1.331 338 D CA -0.568 53.444 54.000 0.020 0.000 0.866 338 D CB 0.271 41.075 40.800 0.006 0.000 1.409 338 D HN -0.238 nan 8.370 nan 0.000 0.486 339 D N -1.092 119.295 120.400 -0.023 0.000 2.228 339 D HA -0.131 4.509 4.640 -0.000 0.000 0.203 339 D C 0.374 176.405 176.300 -0.449 0.000 0.988 339 D CA 1.530 55.399 54.000 -0.218 0.000 0.864 339 D CB -0.013 40.644 40.800 -0.238 0.000 0.928 339 D HN 0.376 nan 8.370 nan 0.000 0.469 340 Y N -0.931 119.415 120.300 0.077 0.000 2.641 340 Y HA 0.183 4.733 4.550 -0.000 0.000 0.248 340 Y C 0.413 176.418 175.900 0.174 0.000 1.170 340 Y CA -0.356 57.812 58.100 0.115 0.000 1.201 340 Y CB 0.694 39.230 38.460 0.126 0.000 1.232 340 Y HN -0.195 nan 8.280 nan 0.000 0.537 341 T N -1.731 112.980 114.554 0.261 0.000 2.896 341 T HA 0.923 5.273 4.350 -0.000 0.000 0.297 341 T C -0.789 174.048 174.700 0.229 0.000 1.108 341 T CA -0.876 61.397 62.100 0.288 0.000 1.004 341 T CB 2.302 71.368 68.868 0.330 0.000 1.159 341 T HN 0.069 nan 8.240 nan 0.000 0.499 342 A N 1.443 124.412 122.820 0.249 0.000 2.520 342 A HA 0.872 5.192 4.320 -0.000 0.000 0.298 342 A C -0.122 177.601 177.584 0.232 0.000 1.051 342 A CA -0.727 51.442 52.037 0.220 0.000 0.690 342 A CB 1.547 20.648 19.000 0.168 0.000 1.281 342 A HN 1.547 nan 8.150 nan 0.000 0.402 343 T N -0.716 113.978 114.554 0.233 0.000 2.863 343 T HA 0.787 5.137 4.350 -0.000 0.000 0.285 343 T C 0.012 174.809 174.700 0.162 0.000 1.009 343 T CA -0.122 62.095 62.100 0.194 0.000 0.989 343 T CB 1.792 70.770 68.868 0.182 0.000 1.004 343 T HN 1.673 nan 8.240 nan 0.000 0.455 344 G N 2.037 110.906 108.800 0.113 0.000 2.544 344 G HA2 0.644 4.604 3.960 -0.000 0.000 0.313 344 G HA3 0.644 4.604 3.960 -0.000 0.000 0.313 344 G C -1.218 173.707 174.900 0.041 0.000 1.316 344 G CA -0.807 44.337 45.100 0.074 0.000 0.944 344 G HN 0.753 nan 8.290 nan 0.000 0.489 345 I N 1.494 122.076 120.570 0.020 0.000 2.509 345 I HA 0.686 4.856 4.170 -0.000 0.000 0.293 345 I C 0.425 176.516 176.117 -0.044 0.000 1.020 345 I CA -0.594 60.669 61.300 -0.062 0.000 1.088 345 I CB 2.241 40.150 38.000 -0.151 0.000 1.267 345 I HN 0.621 nan 8.210 nan 0.000 0.430 346 A N 3.368 126.151 122.820 -0.062 0.000 2.354 346 A HA 1.002 5.321 4.320 -0.000 0.000 0.321 346 A C 0.347 177.897 177.584 -0.057 0.000 1.125 346 A CA 0.162 52.177 52.037 -0.037 0.000 0.799 346 A CB 1.291 20.283 19.000 -0.014 0.000 1.293 346 A HN 1.166 nan 8.150 nan 0.000 0.452 347 G N -0.424 108.356 108.800 -0.035 0.000 2.460 347 G HA2 0.060 4.020 3.960 -0.000 0.000 0.208 347 G HA3 0.060 4.020 3.960 -0.000 0.000 0.208 347 G C -0.079 174.806 174.900 -0.026 0.000 1.185 347 G CA -0.006 45.072 45.100 -0.036 0.000 1.262 347 G HN 1.406 nan 8.290 nan 0.000 0.522 348 T N 2.281 116.815 114.554 -0.033 0.000 2.729 348 T HA 0.569 4.919 4.350 -0.000 0.000 0.296 348 T C 1.462 176.156 174.700 -0.010 0.000 0.928 348 T CA 0.861 62.952 62.100 -0.016 0.000 1.045 348 T CB 1.432 70.292 68.868 -0.013 0.000 0.902 348 T HN 1.536 nan 8.240 nan 0.000 0.500 349 A N 3.060 125.884 122.820 0.006 0.000 2.131 349 A HA 0.078 4.397 4.320 -0.000 0.000 0.220 349 A C 2.357 179.962 177.584 0.036 0.000 1.158 349 A CA 1.457 53.508 52.037 0.024 0.000 0.665 349 A CB -0.636 18.380 19.000 0.027 0.000 0.795 349 A HN 0.905 nan 8.150 nan 0.000 0.460 350 A N -0.747 122.089 122.820 0.026 0.000 1.898 350 A HA 0.120 4.440 4.320 -0.000 0.000 0.214 350 A C 1.876 179.486 177.584 0.044 0.000 1.183 350 A CA 1.485 53.541 52.037 0.032 0.000 0.622 350 A CB -0.472 18.542 19.000 0.023 0.000 0.824 350 A HN 0.453 nan 8.150 nan 0.000 0.444 351 V N -0.251 119.684 119.914 0.034 0.000 3.623 351 V HA 0.077 4.197 4.120 -0.000 0.000 0.271 351 V C 2.428 178.558 176.094 0.059 0.000 1.248 351 V CA 0.943 63.279 62.300 0.060 0.000 1.156 351 V CB -0.765 31.070 31.823 0.020 0.000 0.870 351 V HN 0.577 nan 8.190 nan 0.000 0.453 352 A N 1.324 124.167 122.820 0.038 0.000 1.835 352 A HA -0.061 4.259 4.320 -0.000 0.000 0.213 352 A C 2.355 180.028 177.584 0.148 0.000 1.210 352 A CA 1.699 53.769 52.037 0.055 0.000 0.605 352 A CB -0.754 18.280 19.000 0.057 0.000 0.860 352 A HN 0.485 nan 8.150 nan 0.000 0.447 353 V N -0.016 119.970 119.914 0.119 0.000 2.332 353 V HA -0.276 3.843 4.120 -0.000 0.000 0.248 353 V C 2.007 178.107 176.094 0.009 0.000 1.055 353 V CA 2.553 64.884 62.300 0.051 0.000 1.038 353 V CB -1.510 30.327 31.823 0.024 0.000 0.651 353 V HN 0.778 nan 8.190 nan 0.000 0.450 354 E N -0.603 119.635 120.200 0.063 0.000 2.511 354 E HA -0.003 4.347 4.350 -0.000 0.000 0.196 354 E C 1.545 178.198 176.600 0.088 0.000 1.066 354 E CA 0.653 57.080 56.400 0.045 0.000 0.871 354 E CB -0.372 29.353 29.700 0.041 0.000 0.863 354 E HN 0.590 nan 8.360 nan 0.000 0.520 355 F N 0.672 120.606 119.950 -0.027 0.000 2.274 355 F HA 0.362 4.889 4.527 -0.000 0.000 0.288 355 F C 2.362 178.168 175.800 0.009 0.000 1.069 355 F CA 0.853 58.840 58.000 -0.022 0.000 1.343 355 F CB -0.310 38.671 39.000 -0.033 0.000 1.089 355 F HN 0.174 nan 8.300 nan 0.000 0.517 356 A N 0.104 123.064 122.820 0.233 0.000 1.898 356 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 356 A C 2.258 179.877 177.584 0.059 0.000 1.181 356 A CA 1.711 53.855 52.037 0.179 0.000 0.620 356 A CB -0.754 18.351 19.000 0.174 0.000 0.819 356 A HN 0.364 nan 8.150 nan 0.000 0.442 357 R N -1.017 119.456 120.500 -0.044 0.000 2.081 357 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 357 R C 2.023 178.294 176.300 -0.048 0.000 1.131 357 R CA 1.651 57.708 56.100 -0.072 0.000 0.960 357 R CB -0.360 29.881 30.300 -0.098 0.000 0.856 357 R HN 0.438 nan 8.270 nan 0.000 0.436 358 L N -0.141 121.048 121.223 -0.057 0.000 2.093 358 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 358 L C 1.892 178.732 176.870 -0.050 0.000 1.085 358 L CA 1.647 56.436 54.840 -0.085 0.000 0.755 358 L CB -0.724 41.244 42.059 -0.152 0.000 0.904 358 L HN 0.212 nan 8.230 nan 0.000 0.435 359 Y N 0.124 120.316 120.300 -0.180 0.000 2.263 359 Y HA -0.070 4.480 4.550 -0.001 0.000 0.292 359 Y C 2.369 178.227 175.900 -0.070 0.000 1.130 359 Y CA 1.247 59.257 58.100 -0.149 0.000 1.179 359 Y CB -0.608 37.770 38.460 -0.137 0.000 0.998 359 Y HN 0.221 nan 8.280 nan 0.000 0.532 360 A N -0.761 122.016 122.820 -0.072 0.000 1.933 360 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 360 A C 2.364 179.885 177.584 -0.105 0.000 1.175 360 A CA 1.947 53.913 52.037 -0.118 0.000 0.628 360 A CB -1.252 17.728 19.000 -0.033 0.000 0.814 360 A HN 0.308 nan 8.150 nan 0.000 0.444 361 V N -0.096 119.774 119.914 -0.073 0.000 2.307 361 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 361 V C 2.494 178.569 176.094 -0.032 0.000 1.045 361 V CA 2.101 64.374 62.300 -0.045 0.000 1.024 361 V CB -0.699 31.091 31.823 -0.055 0.000 0.651 361 V HN 0.597 nan 8.190 nan 0.000 0.449 362 E N -0.289 119.866 120.200 -0.075 0.000 2.085 362 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 362 E C 2.181 178.765 176.600 -0.026 0.000 0.994 362 E CA 1.344 57.715 56.400 -0.047 0.000 0.801 362 E CB -0.124 29.534 29.700 -0.070 0.000 0.743 362 E HN 0.319 nan 8.360 nan 0.000 0.453 363 L N 0.971 122.091 121.223 -0.171 0.000 2.027 363 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 363 L C 2.307 179.177 176.870 0.001 0.000 1.074 363 L CA 1.659 56.408 54.840 -0.151 0.000 0.745 363 L CB -0.738 41.132 42.059 -0.315 0.000 0.898 363 L HN 0.127 nan 8.230 nan 0.000 0.433 364 E N -1.592 118.606 120.200 -0.003 0.000 2.106 364 E HA -0.276 4.074 4.350 -0.000 0.000 0.192 364 E C 2.198 178.837 176.600 0.065 0.000 0.984 364 E CA 0.929 57.347 56.400 0.029 0.000 0.806 364 E CB 0.003 29.710 29.700 0.012 0.000 0.750 364 E HN 0.559 nan 8.360 nan 0.000 0.458 365 H N -1.062 118.007 119.070 -0.002 0.000 2.353 365 H HA -0.191 4.365 4.556 0.000 0.000 0.300 365 H C 1.743 177.084 175.328 0.022 0.000 1.090 365 H CA 2.119 58.169 56.048 0.003 0.000 1.327 365 H CB -0.230 29.533 29.762 0.002 0.000 1.383 365 H HN 0.285 nan 8.280 nan 0.000 0.508 366 Y N 0.930 121.232 120.300 0.002 0.000 2.200 366 Y HA -0.145 4.405 4.550 -0.001 0.000 0.290 366 Y C 2.639 178.500 175.900 -0.065 0.000 1.137 366 Y CA 1.970 60.046 58.100 -0.040 0.000 1.163 366 Y CB -0.140 38.315 38.460 -0.008 0.000 0.988 366 Y HN 0.373 nan 8.280 nan 0.000 0.518 367 E N 0.125 120.360 120.200 0.057 0.000 2.077 367 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 367 E C 2.020 178.561 176.600 -0.098 0.000 0.989 367 E CA 1.449 57.849 56.400 -0.000 0.000 0.800 367 E CB -0.023 29.712 29.700 0.059 0.000 0.746 367 E HN 0.475 nan 8.360 nan 0.000 0.452 368 K N 0.174 120.506 120.400 -0.114 0.000 2.057 368 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 368 K C 2.311 178.796 176.600 -0.191 0.000 1.050 368 K CA 1.006 57.214 56.287 -0.131 0.000 0.935 368 K CB -0.097 32.331 32.500 -0.119 0.000 0.715 368 K HN 0.213 nan 8.250 nan 0.000 0.439 369 L N 0.938 121.985 121.223 -0.293 0.000 2.056 369 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 369 L C 1.927 178.620 176.870 -0.294 0.000 1.078 369 L CA 1.128 55.780 54.840 -0.314 0.000 0.749 369 L CB -0.078 41.740 42.059 -0.402 0.000 0.901 369 L HN 0.169 nan 8.230 nan 0.000 0.433 370 E N -1.014 118.952 120.200 -0.389 0.000 2.473 370 E HA 0.123 4.473 4.350 -0.000 0.000 0.204 370 E C 1.508 177.995 176.600 -0.189 0.000 0.994 370 E CA 0.789 56.982 56.400 -0.346 0.000 0.945 370 E CB 0.866 30.197 29.700 -0.616 0.000 0.990 370 E HN 0.411 nan 8.360 nan 0.000 0.493 371 G N 1.203 109.915 108.800 -0.147 0.000 2.179 371 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 371 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 371 G C 0.461 175.350 174.900 -0.017 0.000 0.977 371 G CA 0.583 45.643 45.100 -0.067 0.000 0.641 371 G HN 0.261 nan 8.290 nan 0.000 0.533 372 V N -3.358 116.556 119.914 0.000 0.000 3.078 372 V HA 0.877 4.997 4.120 -0.000 0.000 0.311 372 V C -2.587 173.602 176.094 0.159 0.000 1.138 372 V CA -2.575 59.775 62.300 0.083 0.000 1.007 372 V CB 1.979 33.865 31.823 0.104 0.000 1.045 372 V HN 0.056 nan 8.190 nan 0.000 0.432 373 P HA 0.339 nan 4.420 nan 0.000 0.274 373 P C -0.625 176.810 177.300 0.226 0.000 1.246 373 P CA -0.433 62.786 63.100 0.199 0.000 0.795 373 P CB 0.454 32.240 31.700 0.143 0.000 1.006 374 L N 1.583 122.878 121.223 0.120 0.000 2.439 374 L HA 0.188 4.528 4.340 -0.000 0.000 0.269 374 L C 0.926 177.803 176.870 0.012 0.000 1.179 374 L CA 0.551 55.339 54.840 -0.086 0.000 0.828 374 L CB -0.366 41.523 42.059 -0.283 0.000 1.106 374 L HN 0.516 nan 8.230 nan 0.000 0.467 375 T N 0.142 114.702 114.554 0.010 0.000 2.856 375 T HA 0.034 4.383 4.350 -0.000 0.000 0.306 375 T C 1.141 175.876 174.700 0.060 0.000 1.062 375 T CA -0.143 62.012 62.100 0.092 0.000 1.083 375 T CB 0.115 69.030 68.868 0.079 0.000 0.984 375 T HN 0.424 nan 8.240 nan 0.000 0.542 376 F N 1.652 121.591 119.950 -0.019 0.000 2.161 376 F HA 0.031 4.558 4.527 0.000 0.000 0.300 376 F C 2.529 178.288 175.800 -0.069 0.000 1.089 376 F CA 1.502 59.482 58.000 -0.034 0.000 1.282 376 F CB -0.944 38.034 39.000 -0.038 0.000 1.010 376 F HN 0.772 nan 8.300 nan 0.000 0.485 377 A N 0.079 122.875 122.820 -0.039 0.000 1.933 377 A HA -0.057 4.262 4.320 -0.000 0.000 0.218 377 A C 2.511 179.934 177.584 -0.268 0.000 1.175 377 A CA 1.631 53.558 52.037 -0.183 0.000 0.628 377 A CB -1.751 17.205 19.000 -0.073 0.000 0.814 377 A HN 0.476 nan 8.150 nan 0.000 0.444 378 G N -0.360 108.324 108.800 -0.193 0.000 2.408 378 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 378 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 378 G C 1.661 176.418 174.900 -0.238 0.000 1.150 378 G CA 1.057 46.027 45.100 -0.216 0.000 0.776 378 G HN 0.584 nan 8.290 nan 0.000 0.542 379 K N -0.130 120.116 120.400 -0.256 0.000 2.097 379 K HA 0.080 4.400 4.320 -0.000 0.000 0.205 379 K C 2.380 178.876 176.600 -0.173 0.000 1.050 379 K CA 0.765 56.936 56.287 -0.192 0.000 0.938 379 K CB -0.186 32.184 32.500 -0.216 0.000 0.718 379 K HN 0.320 nan 8.250 nan 0.000 0.442 380 I N 1.248 121.570 120.570 -0.414 0.000 2.202 380 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 380 I C 2.235 178.162 176.117 -0.316 0.000 1.091 380 I CA 1.074 62.137 61.300 -0.395 0.000 1.368 380 I CB -0.342 37.230 38.000 -0.712 0.000 1.058 380 I HN 0.189 nan 8.210 nan 0.000 0.410 381 N N 0.970 119.451 118.700 -0.366 0.000 2.104 381 N HA -0.195 4.545 4.740 -0.000 0.000 0.190 381 N C 1.968 177.415 175.510 -0.106 0.000 1.024 381 N CA 1.451 54.358 53.050 -0.239 0.000 0.853 381 N CB 0.003 38.377 38.487 -0.188 0.000 1.008 381 N HN 0.085 nan 8.380 nan 0.000 0.424 382 R N -0.073 120.378 120.500 -0.081 0.000 2.081 382 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 382 R C 1.974 178.255 176.300 -0.031 0.000 1.131 382 R CA 0.642 56.731 56.100 -0.019 0.000 0.960 382 R CB -1.121 29.192 30.300 0.023 0.000 0.856 382 R HN 0.317 nan 8.270 nan 0.000 0.436 383 L N 0.952 122.123 121.223 -0.087 0.000 2.046 383 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 383 L C 2.229 178.872 176.870 -0.379 0.000 1.077 383 L CA 1.884 56.464 54.840 -0.432 0.000 0.747 383 L CB -0.785 40.809 42.059 -0.776 0.000 0.896 383 L HN 0.131 nan 8.230 nan 0.000 0.432 384 A N -0.347 122.418 122.820 -0.092 0.000 1.933 384 A HA -0.176 4.143 4.320 -0.000 0.000 0.218 384 A C 2.271 179.906 177.584 0.084 0.000 1.175 384 A CA 1.998 54.143 52.037 0.180 0.000 0.628 384 A CB -0.823 18.416 19.000 0.399 0.000 0.814 384 A HN 0.503 nan 8.150 nan 0.000 0.444 385 I N -1.057 119.527 120.570 0.023 0.000 2.286 385 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 385 I C 2.741 178.846 176.117 -0.021 0.000 1.115 385 I CA 1.429 62.737 61.300 0.015 0.000 1.392 385 I CB -0.306 37.693 38.000 -0.002 0.000 1.065 385 I HN 0.366 nan 8.210 nan 0.000 0.418 386 M N -0.004 119.541 119.600 -0.091 0.000 2.117 386 M HA -0.187 4.293 4.480 -0.000 0.000 0.262 386 M C 2.365 178.654 176.300 -0.019 0.000 1.065 386 M CA 1.634 56.842 55.300 -0.153 0.000 1.114 386 M CB -0.129 32.238 32.600 -0.389 0.000 1.361 386 M HN 0.098 nan 8.290 nan 0.000 0.408 387 V N -0.277 119.669 119.914 0.053 0.000 2.358 387 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 387 V C 2.263 178.424 176.094 0.111 0.000 1.047 387 V CA 1.866 64.258 62.300 0.154 0.000 1.035 387 V CB -0.796 31.076 31.823 0.082 0.000 0.658 387 V HN 0.435 nan 8.190 nan 0.000 0.452 388 R N 1.198 121.751 120.500 0.089 0.000 2.096 388 R HA -0.089 4.250 4.340 -0.000 0.000 0.235 388 R C 2.236 178.570 176.300 0.056 0.000 1.127 388 R CA 1.781 57.929 56.100 0.079 0.000 0.968 388 R CB -1.122 29.226 30.300 0.081 0.000 0.861 388 R HN 0.460 nan 8.270 nan 0.000 0.440 389 G N -0.215 108.610 108.800 0.042 0.000 2.422 389 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 389 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 389 G C 1.278 176.202 174.900 0.040 0.000 1.146 389 G CA 0.801 45.917 45.100 0.027 0.000 0.769 389 G HN 0.500 nan 8.290 nan 0.000 0.547 390 N N 0.231 118.971 118.700 0.066 0.000 2.398 390 N HA 0.006 4.746 4.740 -0.000 0.000 0.188 390 N C 1.933 177.477 175.510 0.057 0.000 1.122 390 N CA -0.195 52.901 53.050 0.076 0.000 0.866 390 N CB 0.048 38.617 38.487 0.137 0.000 0.970 390 N HN 0.202 nan 8.380 nan 0.000 0.462 391 L N 1.542 122.795 121.223 0.050 0.000 2.083 391 L HA -0.049 4.290 4.340 -0.000 0.000 0.209 391 L C 2.214 179.102 176.870 0.029 0.000 1.083 391 L CA 1.670 56.534 54.840 0.040 0.000 0.752 391 L CB -1.175 40.908 42.059 0.040 0.000 0.899 391 L HN 0.108 nan 8.230 nan 0.000 0.433 392 A N -0.370 122.466 122.820 0.027 0.000 1.902 392 A HA -0.062 4.257 4.320 -0.000 0.000 0.217 392 A C 2.471 180.067 177.584 0.020 0.000 1.181 392 A CA 1.832 53.882 52.037 0.021 0.000 0.623 392 A CB -1.107 17.904 19.000 0.018 0.000 0.818 392 A HN 0.590 nan 8.150 nan 0.000 0.443 393 A N -0.142 122.692 122.820 0.025 0.000 1.933 393 A HA 0.167 4.487 4.320 -0.000 0.000 0.218 393 A C 2.473 180.068 177.584 0.019 0.000 1.175 393 A CA 1.982 54.033 52.037 0.024 0.000 0.628 393 A CB -0.939 18.080 19.000 0.033 0.000 0.814 393 A HN 1.056 nan 8.150 nan 0.000 0.444 394 A N -0.658 122.174 122.820 0.020 0.000 1.933 394 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 394 A C 2.066 179.656 177.584 0.010 0.000 1.175 394 A CA 1.862 53.906 52.037 0.013 0.000 0.628 394 A CB -0.496 18.513 19.000 0.014 0.000 0.814 394 A HN 0.435 nan 8.150 nan 0.000 0.444 395 M N -0.074 119.533 119.600 0.012 0.000 2.346 395 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 395 M C 1.941 178.246 176.300 0.007 0.000 1.064 395 M CA 1.079 56.385 55.300 0.009 0.000 1.083 395 M CB -1.247 31.359 32.600 0.010 0.000 1.399 395 M HN 0.506 nan 8.290 nan 0.000 0.435 396 Q N -0.906 118.898 119.800 0.008 0.000 2.137 396 Q HA 0.100 4.440 4.340 -0.000 0.000 0.198 396 Q C 1.713 177.716 176.000 0.005 0.000 0.960 396 Q CA 1.613 57.420 55.803 0.007 0.000 0.847 396 Q CB 0.062 28.804 28.738 0.008 0.000 0.915 396 Q HN 0.676 nan 8.270 nan 0.000 0.448 397 G N -0.227 108.575 108.800 0.004 0.000 2.902 397 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.215 397 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.215 397 G C -0.057 174.842 174.900 -0.001 0.000 0.976 397 G CA -0.471 44.630 45.100 0.002 0.000 0.794 397 G HN 0.149 nan 8.290 nan 0.000 0.557 398 L N 2.084 123.308 121.223 0.002 0.000 2.821 398 L HA 0.480 4.820 4.340 -0.000 0.000 0.239 398 L C 0.707 177.571 176.870 -0.010 0.000 1.391 398 L CA -0.089 54.751 54.840 0.000 0.000 1.231 398 L CB 0.083 42.148 42.059 0.011 0.000 1.598 398 L HN 0.333 nan 8.230 nan 0.000 0.428 399 L N 1.497 122.708 121.223 -0.019 0.000 2.360 399 L HA 0.570 4.909 4.340 -0.000 0.000 0.276 399 L C 0.346 177.171 176.870 -0.075 0.000 1.121 399 L CA 0.180 55.000 54.840 -0.034 0.000 0.845 399 L CB 0.654 42.700 42.059 -0.023 0.000 1.143 399 L HN 0.320 nan 8.230 nan 0.000 0.452 400 A N 7.075 129.816 122.820 -0.132 0.000 2.466 400 A HA 0.550 4.869 4.320 -0.000 0.000 0.291 400 A C -1.086 176.305 177.584 -0.321 0.000 1.234 400 A CA -0.486 51.391 52.037 -0.267 0.000 0.752 400 A CB 0.374 19.120 19.000 -0.423 0.000 1.153 400 A HN 0.653 nan 8.150 nan 0.000 0.458 401 L N 5.049 126.149 121.223 -0.205 0.000 2.262 401 L HA 0.424 4.764 4.340 -0.000 0.000 0.288 401 L C -2.121 174.673 176.870 -0.127 0.000 1.035 401 L CA -1.723 53.045 54.840 -0.120 0.000 0.820 401 L CB 1.790 43.837 42.059 -0.020 0.000 1.204 401 L HN 0.497 nan 8.230 nan 0.000 0.424 402 P HA 0.313 nan 4.420 nan 0.000 0.282 402 P C -1.234 176.153 177.300 0.144 0.000 1.259 402 P CA -0.695 62.349 63.100 -0.092 0.000 0.826 402 P CB 2.509 34.065 31.700 -0.241 0.000 1.064 403 L N 2.713 124.017 121.223 0.135 0.000 2.356 403 L HA 0.538 4.878 4.340 -0.000 0.000 0.277 403 L C -1.219 175.774 176.870 0.206 0.000 0.996 403 L CA -0.898 54.062 54.840 0.200 0.000 0.822 403 L CB 1.320 43.459 42.059 0.134 0.000 1.256 403 L HN 0.208 nan 8.230 nan 0.000 0.413 404 L N 5.121 126.511 121.223 0.277 0.000 2.322 404 L HA 0.945 5.285 4.340 -0.000 0.000 0.281 404 L C -0.721 176.316 176.870 0.278 0.000 1.014 404 L CA -0.045 54.958 54.840 0.273 0.000 0.815 404 L CB 1.576 43.825 42.059 0.317 0.000 1.247 404 L HN 0.771 nan 8.230 nan 0.000 0.421 405 A N 3.251 126.231 122.820 0.268 0.000 2.355 405 A HA 0.970 5.290 4.320 -0.000 0.000 0.317 405 A C -0.292 177.471 177.584 0.298 0.000 1.094 405 A CA 0.139 52.325 52.037 0.247 0.000 0.764 405 A CB 1.365 20.482 19.000 0.194 0.000 1.230 405 A HN 1.029 nan 8.150 nan 0.000 0.448 406 G N -0.654 108.300 108.800 0.255 0.000 2.608 406 G HA2 0.524 4.484 3.960 -0.000 0.000 0.291 406 G HA3 0.524 4.484 3.960 -0.000 0.000 0.291 406 G C -2.170 172.773 174.900 0.072 0.000 1.425 406 G CA -0.407 44.848 45.100 0.259 0.000 0.787 406 G HN 0.973 nan 8.290 nan 0.000 0.484 407 Y N 0.825 121.112 120.300 -0.020 0.000 2.338 407 Y HA 0.512 5.062 4.550 -0.000 0.000 0.333 407 Y C -0.964 174.785 175.900 -0.251 0.000 0.968 407 Y CA -0.880 57.151 58.100 -0.114 0.000 1.123 407 Y CB 2.191 40.691 38.460 0.068 0.000 1.165 407 Y HN 0.458 nan 8.280 nan 0.000 0.452 408 D N 5.811 125.830 120.400 -0.636 0.000 2.393 408 D HA 0.044 4.684 4.640 -0.000 0.000 0.232 408 D C 0.804 176.809 176.300 -0.491 0.000 1.192 408 D CA 0.183 53.876 54.000 -0.512 0.000 0.882 408 D CB 0.763 41.264 40.800 -0.497 0.000 1.038 408 D HN 0.748 nan 8.370 nan 0.000 0.499 409 I N 3.993 124.291 120.570 -0.454 0.000 2.700 409 I HA -0.191 3.979 4.170 -0.000 0.000 0.261 409 I C 1.193 177.152 176.117 -0.263 0.000 1.219 409 I CA 1.247 62.306 61.300 -0.403 0.000 1.463 409 I CB -0.117 37.467 38.000 -0.693 0.000 1.092 409 I HN 0.424 nan 8.210 nan 0.000 0.452 410 H N 0.213 119.200 119.070 -0.138 0.000 2.517 410 H HA 0.495 5.051 4.556 -0.000 0.000 0.282 410 H C 0.741 176.008 175.328 -0.102 0.000 1.023 410 H CA 0.218 56.213 56.048 -0.089 0.000 1.169 410 H CB -0.657 29.073 29.762 -0.054 0.000 1.454 410 H HN 0.279 nan 8.280 nan 0.000 0.556 411 A N 0.319 123.094 122.820 -0.075 0.000 2.340 411 A HA 0.294 4.614 4.320 -0.000 0.000 0.268 411 A C 1.338 178.879 177.584 -0.072 0.000 1.100 411 A CA -0.155 51.816 52.037 -0.110 0.000 0.803 411 A CB 0.671 19.530 19.000 -0.236 0.000 1.043 411 A HN 0.278 nan 8.150 nan 0.000 0.488 412 S N 0.375 116.043 115.700 -0.054 0.000 2.343 412 S HA -0.112 4.358 4.470 -0.000 0.000 0.219 412 S C 0.725 175.303 174.600 -0.037 0.000 1.033 412 S CA 1.645 59.825 58.200 -0.033 0.000 1.014 412 S CB -0.222 62.962 63.200 -0.026 0.000 0.915 412 S HN 0.864 nan 8.310 nan 0.000 0.435 413 D N 1.305 121.672 120.400 -0.055 0.000 2.396 413 D HA 0.315 4.955 4.640 -0.000 0.000 0.225 413 D C -2.114 174.142 176.300 -0.075 0.000 1.121 413 D CA -2.525 51.447 54.000 -0.048 0.000 0.853 413 D CB 1.378 42.153 40.800 -0.041 0.000 1.043 413 D HN -0.069 nan 8.370 nan 0.000 0.500 414 P HA -0.109 nan 4.420 nan 0.000 0.222 414 P C 1.212 178.528 177.300 0.027 0.000 1.147 414 P CA 0.748 63.855 63.100 0.012 0.000 0.790 414 P CB 0.360 32.118 31.700 0.097 0.000 0.780 415 Q N -0.551 119.251 119.800 0.004 0.000 2.123 415 Q HA -0.037 4.303 4.340 -0.000 0.000 0.199 415 Q C 1.472 177.451 176.000 -0.036 0.000 0.966 415 Q CA 1.698 57.506 55.803 0.008 0.000 0.845 415 Q CB -0.476 28.271 28.738 0.014 0.000 0.907 415 Q HN 0.347 nan 8.270 nan 0.000 0.439 416 S N -1.375 114.279 115.700 -0.076 0.000 2.588 416 S HA 0.487 4.957 4.470 -0.000 0.000 0.245 416 S C 1.084 175.564 174.600 -0.200 0.000 1.021 416 S CA 0.104 58.243 58.200 -0.101 0.000 1.006 416 S CB 0.785 63.948 63.200 -0.062 0.000 0.830 416 S HN 0.228 nan 8.310 nan 0.000 0.468 417 A N 1.073 123.694 122.820 -0.333 0.000 2.208 417 A HA 0.542 4.862 4.320 -0.000 0.000 0.209 417 A C 1.312 178.493 177.584 -0.671 0.000 1.161 417 A CA 0.229 51.886 52.037 -0.633 0.000 0.782 417 A CB -0.757 17.582 19.000 -1.101 0.000 0.816 417 A HN 0.677 nan 8.150 nan 0.000 0.477 418 G N 0.052 108.631 108.800 -0.369 0.000 2.483 418 G HA2 0.469 4.428 3.960 -0.000 0.000 0.248 418 G HA3 0.469 4.428 3.960 -0.000 0.000 0.248 418 G C -0.165 174.607 174.900 -0.214 0.000 1.248 418 G CA -0.407 44.570 45.100 -0.205 0.000 0.838 418 G HN 0.246 nan 8.290 nan 0.000 0.566 419 R N 1.023 121.411 120.500 -0.187 0.000 2.621 419 R HA 0.444 4.784 4.340 -0.000 0.000 0.284 419 R C -1.071 175.260 176.300 0.052 0.000 0.998 419 R CA -0.696 55.314 56.100 -0.151 0.000 0.895 419 R CB 2.215 32.213 30.300 -0.504 0.000 1.195 419 R HN 0.478 nan 8.270 nan 0.000 0.450 420 I N 2.171 122.797 120.570 0.093 0.000 2.466 420 I HA 0.440 4.610 4.170 -0.000 0.000 0.289 420 I C -0.546 175.656 176.117 0.141 0.000 1.026 420 I CA -1.043 60.335 61.300 0.131 0.000 1.078 420 I CB 2.380 40.427 38.000 0.079 0.000 1.249 420 I HN 0.087 nan 8.210 nan 0.000 0.429 421 V N 4.430 124.449 119.914 0.174 0.000 2.638 421 V HA 0.542 4.662 4.120 -0.000 0.000 0.306 421 V C -0.167 175.949 176.094 0.037 0.000 1.052 421 V CA -0.552 61.803 62.300 0.092 0.000 0.885 421 V CB 2.028 33.919 31.823 0.113 0.000 0.999 421 V HN 0.851 nan 8.190 nan 0.000 0.424 422 S N 3.455 119.083 115.700 -0.120 0.000 2.607 422 S HA 0.899 5.368 4.470 -0.000 0.000 0.303 422 S C -1.113 173.276 174.600 -0.352 0.000 1.086 422 S CA -0.634 57.527 58.200 -0.065 0.000 0.995 422 S CB 1.834 65.026 63.200 -0.013 0.000 1.084 422 S HN 0.349 nan 8.310 nan 0.000 0.507 423 F N 0.795 120.783 119.950 0.062 0.000 2.551 423 F HA 0.505 5.033 4.527 0.000 0.000 0.316 423 F C -0.066 175.750 175.800 0.027 0.000 1.089 423 F CA -0.728 57.314 58.000 0.069 0.000 0.915 423 F CB 1.896 40.934 39.000 0.064 0.000 1.186 423 F HN 0.760 nan 8.300 nan 0.000 0.456 424 D N 0.914 121.410 120.400 0.160 0.000 2.442 424 D HA 0.531 5.171 4.640 -0.000 0.000 0.254 424 D C 0.916 177.277 176.300 0.102 0.000 1.069 424 D CA -0.550 53.503 54.000 0.087 0.000 1.017 424 D CB 0.894 41.708 40.800 0.024 0.000 1.172 424 D HN 0.546 nan 8.370 nan 0.000 0.561 425 A N 0.497 123.351 122.820 0.057 0.000 1.915 425 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 425 A C 2.130 179.750 177.584 0.061 0.000 1.198 425 A CA 3.009 55.074 52.037 0.046 0.000 0.647 425 A CB -1.562 17.453 19.000 0.025 0.000 0.825 425 A HN 0.800 nan 8.150 nan 0.000 0.456 426 A N -2.356 120.499 122.820 0.059 0.000 2.172 426 A HA 0.356 4.676 4.320 -0.000 0.000 0.216 426 A C 1.941 179.585 177.584 0.100 0.000 1.154 426 A CA 1.460 53.534 52.037 0.062 0.000 0.701 426 A CB -0.912 18.111 19.000 0.039 0.000 0.789 426 A HN 2.138 nan 8.150 nan 0.000 0.465 427 G N -2.383 106.508 108.800 0.151 0.000 2.134 427 G HA2 0.050 4.010 3.960 -0.000 0.000 0.209 427 G HA3 0.050 4.010 3.960 -0.000 0.000 0.209 427 G C 0.508 175.603 174.900 0.326 0.000 0.993 427 G CA 0.079 45.323 45.100 0.241 0.000 0.669 427 G HN 1.348 nan 8.290 nan 0.000 0.519 428 G N 0.273 109.198 108.800 0.208 0.000 2.372 428 G HA2 0.564 4.524 3.960 -0.000 0.000 0.283 428 G HA3 0.564 4.524 3.960 -0.000 0.000 0.283 428 G C 0.517 175.442 174.900 0.041 0.000 1.177 428 G CA -0.129 45.027 45.100 0.093 0.000 0.842 428 G HN 0.881 nan 8.290 nan 0.000 0.503 429 W N 1.394 122.573 121.300 -0.203 0.000 2.576 429 W HA 0.716 5.376 4.660 -0.000 0.000 0.360 429 W C -1.083 175.236 176.519 -0.334 0.000 1.109 429 W CA -1.665 55.358 57.345 -0.536 0.000 1.237 429 W CB 1.350 30.431 29.460 -0.632 0.000 1.369 429 W HN 0.445 nan 8.180 nan 0.000 0.609 430 N N 1.063 119.678 118.700 -0.141 0.000 2.503 430 N HA 0.314 5.054 4.740 -0.000 0.000 0.287 430 N C -1.767 173.760 175.510 0.027 0.000 1.096 430 N CA -0.484 52.489 53.050 -0.129 0.000 0.936 430 N CB 1.594 39.974 38.487 -0.178 0.000 1.570 430 N HN 0.445 nan 8.380 nan 0.000 0.504 431 I N 2.126 122.776 120.570 0.133 0.000 2.363 431 I HA 0.103 4.273 4.170 -0.000 0.000 0.292 431 I C 0.246 176.384 176.117 0.034 0.000 1.075 431 I CA -0.345 61.039 61.300 0.140 0.000 1.333 431 I CB 0.512 38.639 38.000 0.212 0.000 1.415 431 I HN 0.455 nan 8.210 nan 0.000 0.502 432 E N 5.490 125.695 120.200 0.007 0.000 2.271 432 E HA -0.028 4.322 4.350 -0.000 0.000 0.255 432 E C 0.548 177.110 176.600 -0.062 0.000 1.177 432 E CA 0.426 56.794 56.400 -0.053 0.000 0.946 432 E CB 0.219 29.875 29.700 -0.074 0.000 1.009 432 E HN 0.433 nan 8.360 nan 0.000 0.451 433 E N 2.429 122.584 120.200 -0.075 0.000 2.478 433 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 433 E C 0.735 177.279 176.600 -0.095 0.000 1.045 433 E CA 0.210 56.572 56.400 -0.065 0.000 0.868 433 E CB 0.385 30.056 29.700 -0.049 0.000 0.885 433 E HN 0.418 nan 8.360 nan 0.000 0.505 434 E N -0.614 119.480 120.200 -0.176 0.000 2.385 434 E HA 0.022 4.372 4.350 -0.000 0.000 0.194 434 E C 1.358 177.757 176.600 -0.336 0.000 1.013 434 E CA 0.757 56.998 56.400 -0.264 0.000 0.866 434 E CB 0.901 30.355 29.700 -0.411 0.000 0.832 434 E HN 0.366 nan 8.360 nan 0.000 0.500 435 G N 0.930 109.562 108.800 -0.282 0.000 2.307 435 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.210 435 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.210 435 G C 0.026 174.755 174.900 -0.285 0.000 1.005 435 G CA 0.154 45.101 45.100 -0.256 0.000 0.634 435 G HN 0.288 nan 8.290 nan 0.000 0.496 436 Y N -1.071 119.027 120.300 -0.337 0.000 2.625 436 Y HA 0.894 5.443 4.550 -0.000 0.000 0.338 436 Y C -0.689 175.144 175.900 -0.112 0.000 1.123 436 Y CA -1.293 56.678 58.100 -0.214 0.000 1.046 436 Y CB 1.305 39.594 38.460 -0.285 0.000 1.299 436 Y HN 0.416 nan 8.280 nan 0.000 0.464 437 Q N 1.336 121.215 119.800 0.132 0.000 2.578 437 Q HA 0.850 5.189 4.340 -0.000 0.000 0.284 437 Q C -2.095 173.980 176.000 0.125 0.000 0.960 437 Q CA -0.198 55.653 55.803 0.080 0.000 0.809 437 Q CB 2.514 31.259 28.738 0.012 0.000 1.462 437 Q HN 1.344 nan 8.270 nan 0.000 0.392 438 A N 0.953 123.830 122.820 0.096 0.000 2.572 438 A HA 0.870 5.190 4.320 -0.000 0.000 0.295 438 A C -1.334 176.284 177.584 0.057 0.000 1.072 438 A CA -0.031 52.056 52.037 0.084 0.000 0.691 438 A CB 1.355 20.409 19.000 0.091 0.000 1.291 438 A HN 1.206 nan 8.150 nan 0.000 0.404 439 V N -1.200 118.745 119.914 0.053 0.000 2.962 439 V HA 1.040 5.160 4.120 -0.000 0.000 0.313 439 V C 0.287 176.400 176.094 0.031 0.000 1.099 439 V CA -0.039 62.283 62.300 0.037 0.000 0.971 439 V CB 0.899 32.745 31.823 0.039 0.000 1.028 439 V HN 2.869 nan 8.190 nan 0.000 0.430 440 G N 2.094 110.906 108.800 0.020 0.000 2.462 440 G HA2 0.137 4.097 3.960 -0.000 0.000 0.685 440 G HA3 0.137 4.097 3.960 -0.000 0.000 0.685 440 G C 0.446 175.363 174.900 0.028 0.000 1.295 440 G CA 0.294 45.407 45.100 0.021 0.000 0.941 440 G HN 2.257 nan 8.290 nan 0.000 0.554 441 S N -1.252 114.470 115.700 0.037 0.000 2.500 441 S HA 0.244 4.714 4.470 -0.000 0.000 0.239 441 S C 1.824 176.492 174.600 0.114 0.000 0.989 441 S CA 1.771 60.004 58.200 0.056 0.000 0.951 441 S CB 0.134 63.365 63.200 0.052 0.000 0.759 441 S HN 2.192 nan 8.310 nan 0.000 0.523 442 G N 0.824 109.700 108.800 0.127 0.000 3.596 442 G HA2 0.276 4.236 3.960 -0.000 0.000 0.274 442 G HA3 0.276 4.236 3.960 -0.000 0.000 0.274 442 G C 1.075 176.077 174.900 0.170 0.000 1.007 442 G CA 0.291 45.544 45.100 0.255 0.000 0.825 442 G HN 0.578 nan 8.290 nan 0.000 0.508 443 S N 0.493 116.230 115.700 0.062 0.000 2.400 443 S HA -0.102 4.368 4.470 -0.000 0.000 0.232 443 S C 2.159 176.746 174.600 -0.022 0.000 1.025 443 S CA 0.758 58.976 58.200 0.030 0.000 0.993 443 S CB -0.193 63.016 63.200 0.015 0.000 0.808 443 S HN 0.083 nan 8.310 nan 0.000 0.478 444 L N 0.720 121.845 121.223 -0.163 0.000 2.027 444 L HA 0.195 4.535 4.340 -0.000 0.000 0.206 444 L C 2.336 179.060 176.870 -0.243 0.000 1.074 444 L CA 1.301 55.977 54.840 -0.274 0.000 0.745 444 L CB -1.640 40.133 42.059 -0.476 0.000 0.898 444 L HN 0.281 nan 8.230 nan 0.000 0.433 445 F N -0.311 119.648 119.950 0.015 0.000 2.171 445 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 445 F C 2.461 178.268 175.800 0.012 0.000 1.090 445 F CA 1.000 59.006 58.000 0.011 0.000 1.293 445 F CB -1.328 37.672 39.000 0.000 0.000 1.013 445 F HN 0.065 nan 8.300 nan 0.000 0.486 446 A N 0.072 122.997 122.820 0.175 0.000 1.897 446 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 446 A C 2.201 179.814 177.584 0.049 0.000 1.181 446 A CA 1.441 53.540 52.037 0.104 0.000 0.620 446 A CB -0.601 18.458 19.000 0.098 0.000 0.821 446 A HN 0.301 nan 8.150 nan 0.000 0.443 447 K N -0.137 120.302 120.400 0.065 0.000 2.148 447 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 447 K C 2.182 178.814 176.600 0.054 0.000 1.050 447 K CA 1.399 57.752 56.287 0.111 0.000 0.942 447 K CB -0.090 32.507 32.500 0.162 0.000 0.724 447 K HN 0.397 nan 8.250 nan 0.000 0.446 448 S N -0.145 115.580 115.700 0.041 0.000 2.436 448 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 448 S C 1.884 176.495 174.600 0.018 0.000 1.014 448 S CA 0.874 59.097 58.200 0.039 0.000 0.950 448 S CB 0.009 63.237 63.200 0.048 0.000 0.784 448 S HN 0.283 nan 8.310 nan 0.000 0.504 449 S N 1.530 117.238 115.700 0.013 0.000 2.357 449 S HA 0.051 4.521 4.470 -0.000 0.000 0.221 449 S C 1.903 176.455 174.600 -0.079 0.000 1.031 449 S CA 0.875 59.077 58.200 0.003 0.000 0.982 449 S CB -0.291 62.932 63.200 0.039 0.000 0.853 449 S HN 0.430 nan 8.310 nan 0.000 0.458 450 M N 1.007 120.485 119.600 -0.204 0.000 2.279 450 M HA -0.089 4.391 4.480 -0.000 0.000 0.264 450 M C 2.288 178.276 176.300 -0.521 0.000 1.062 450 M CA 1.282 56.315 55.300 -0.444 0.000 1.099 450 M CB -0.339 31.766 32.600 -0.825 0.000 1.394 450 M HN 0.303 nan 8.290 nan 0.000 0.426 451 K N 0.543 120.736 120.400 -0.345 0.000 2.097 451 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 451 K C 1.802 178.418 176.600 0.027 0.000 1.049 451 K CA 1.119 57.382 56.287 -0.041 0.000 0.933 451 K CB 0.214 32.767 32.500 0.089 0.000 0.717 451 K HN 0.138 nan 8.250 nan 0.000 0.442 452 K N 0.142 120.542 120.400 -0.000 0.000 2.262 452 K HA 0.046 4.366 4.320 -0.000 0.000 0.200 452 K C 1.813 178.428 176.600 0.025 0.000 1.049 452 K CA 0.585 56.887 56.287 0.025 0.000 0.979 452 K CB 0.344 32.857 32.500 0.022 0.000 0.773 452 K HN 0.227 nan 8.250 nan 0.000 0.474 453 L N -0.785 120.443 121.223 0.009 0.000 2.590 453 L HA 0.088 4.428 4.340 -0.000 0.000 0.227 453 L C 1.937 178.839 176.870 0.054 0.000 1.099 453 L CA -0.017 54.834 54.840 0.018 0.000 0.872 453 L CB -0.210 41.850 42.059 0.002 0.000 1.088 453 L HN -0.032 nan 8.230 nan 0.000 0.479 454 Y N 1.746 122.002 120.300 -0.072 0.000 2.315 454 Y HA -0.296 4.254 4.550 -0.000 0.000 0.288 454 Y C 2.800 178.721 175.900 0.034 0.000 1.154 454 Y CA 1.356 59.446 58.100 -0.016 0.000 1.229 454 Y CB -0.176 38.300 38.460 0.027 0.000 0.980 454 Y HN 0.284 nan 8.280 nan 0.000 0.540 455 S N -0.901 114.792 115.700 -0.011 0.000 2.447 455 S HA -0.204 4.265 4.470 -0.000 0.000 0.233 455 S C 1.555 176.094 174.600 -0.102 0.000 1.006 455 S CA 1.172 59.331 58.200 -0.069 0.000 0.957 455 S CB -0.453 62.750 63.200 0.006 0.000 0.773 455 S HN 0.654 nan 8.310 nan 0.000 0.507 456 Q N 0.691 120.440 119.800 -0.085 0.000 2.444 456 Q HA 0.201 4.540 4.340 -0.000 0.000 0.206 456 Q C -0.397 175.543 176.000 -0.100 0.000 0.948 456 Q CA 0.084 55.844 55.803 -0.072 0.000 0.946 456 Q CB 0.126 28.838 28.738 -0.042 0.000 1.027 456 Q HN 0.403 nan 8.270 nan 0.000 0.513 457 V N 1.993 121.801 119.914 -0.177 0.000 2.405 457 V HA 0.023 4.143 4.120 -0.000 0.000 0.264 457 V C 1.072 177.085 176.094 -0.135 0.000 1.048 457 V CA 0.682 62.880 62.300 -0.170 0.000 0.966 457 V CB 0.841 32.508 31.823 -0.259 0.000 1.015 457 V HN 0.359 nan 8.190 nan 0.000 0.477 458 T N -0.642 113.871 114.554 -0.069 0.000 2.954 458 T HA 0.218 4.567 4.350 -0.000 0.000 0.252 458 T C 0.202 174.908 174.700 0.011 0.000 0.983 458 T CA 0.189 62.270 62.100 -0.032 0.000 0.941 458 T CB 0.438 69.286 68.868 -0.034 0.000 1.141 458 T HN 0.693 nan 8.240 nan 0.000 0.500 459 D N -0.432 119.952 120.400 -0.027 0.000 2.759 459 D HA 0.324 4.963 4.640 -0.000 0.000 0.321 459 D C 1.299 177.387 176.300 -0.354 0.000 1.267 459 D CA -0.182 53.778 54.000 -0.066 0.000 0.933 459 D CB 0.911 41.673 40.800 -0.062 0.000 1.431 459 D HN 0.020 nan 8.370 nan 0.000 0.504 460 G N -0.208 108.216 108.800 -0.627 0.000 2.469 460 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 460 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 460 G C 0.991 175.607 174.900 -0.473 0.000 1.136 460 G CA 1.120 45.626 45.100 -0.991 0.000 0.759 460 G HN 0.541 nan 8.290 nan 0.000 0.562 461 D N 0.476 120.714 120.400 -0.271 0.000 2.097 461 D HA -0.107 4.532 4.640 -0.000 0.000 0.197 461 D C 3.026 179.246 176.300 -0.132 0.000 0.984 461 D CA 1.582 55.484 54.000 -0.164 0.000 0.826 461 D CB -0.155 40.576 40.800 -0.115 0.000 0.973 461 D HN 0.439 nan 8.370 nan 0.000 0.460 462 S N -0.256 115.369 115.700 -0.125 0.000 2.402 462 S HA -0.038 4.432 4.470 -0.000 0.000 0.229 462 S C 2.197 176.755 174.600 -0.069 0.000 1.021 462 S CA 1.214 59.363 58.200 -0.085 0.000 0.974 462 S CB -0.573 62.582 63.200 -0.074 0.000 0.800 462 S HN 0.214 nan 8.310 nan 0.000 0.484 463 G N 1.827 110.567 108.800 -0.101 0.000 2.402 463 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.216 463 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.216 463 G C 1.362 176.262 174.900 0.001 0.000 1.162 463 G CA 0.927 46.013 45.100 -0.024 0.000 0.777 463 G HN 0.492 nan 8.290 nan 0.000 0.539 464 L N 0.268 121.454 121.223 -0.061 0.000 2.217 464 L HA 0.240 4.580 4.340 -0.000 0.000 0.211 464 L C 2.607 179.470 176.870 -0.012 0.000 1.107 464 L CA 1.495 56.321 54.840 -0.024 0.000 0.783 464 L CB -0.358 41.668 42.059 -0.055 0.000 0.919 464 L HN 0.179 nan 8.230 nan 0.000 0.442 465 R N -1.066 119.416 120.500 -0.030 0.000 2.075 465 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 465 R C 2.009 178.309 176.300 -0.001 0.000 1.126 465 R CA 1.677 57.763 56.100 -0.025 0.000 0.963 465 R CB -0.180 30.096 30.300 -0.041 0.000 0.858 465 R HN 0.348 nan 8.270 nan 0.000 0.435 466 V N 0.895 120.816 119.914 0.012 0.000 2.427 466 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 466 V C 2.407 178.529 176.094 0.048 0.000 1.051 466 V CA 1.740 64.059 62.300 0.031 0.000 1.048 466 V CB -0.385 31.469 31.823 0.052 0.000 0.666 466 V HN 0.486 nan 8.190 nan 0.000 0.456 467 A N -0.273 122.584 122.820 0.062 0.000 1.898 467 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 467 A C 2.347 179.975 177.584 0.072 0.000 1.181 467 A CA 1.860 53.942 52.037 0.074 0.000 0.620 467 A CB -0.530 18.523 19.000 0.087 0.000 0.819 467 A HN 0.336 nan 8.150 nan 0.000 0.442 468 V N -0.170 119.782 119.914 0.063 0.000 2.453 468 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 468 V C 2.427 178.588 176.094 0.111 0.000 1.048 468 V CA 2.136 64.485 62.300 0.082 0.000 1.049 468 V CB -0.589 31.269 31.823 0.058 0.000 0.672 468 V HN 0.730 nan 8.190 nan 0.000 0.457 469 E N 0.142 120.389 120.200 0.078 0.000 2.106 469 E HA -0.162 4.187 4.350 -0.000 0.000 0.192 469 E C 2.263 178.945 176.600 0.137 0.000 0.984 469 E CA 1.085 57.544 56.400 0.097 0.000 0.806 469 E CB -0.167 29.553 29.700 0.034 0.000 0.750 469 E HN 0.577 nan 8.360 nan 0.000 0.458 470 A N 0.619 123.494 122.820 0.092 0.000 1.902 470 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 470 A C 2.002 179.646 177.584 0.100 0.000 1.181 470 A CA 0.932 53.016 52.037 0.078 0.000 0.623 470 A CB -0.404 18.623 19.000 0.045 0.000 0.818 470 A HN 0.275 nan 8.150 nan 0.000 0.443 471 L N -2.050 119.238 121.223 0.108 0.000 2.217 471 L HA -0.030 4.310 4.340 -0.000 0.000 0.211 471 L C 2.180 179.104 176.870 0.090 0.000 1.107 471 L CA 1.445 56.341 54.840 0.094 0.000 0.783 471 L CB -1.091 41.025 42.059 0.094 0.000 0.919 471 L HN 0.600 nan 8.230 nan 0.000 0.442 472 Y N 0.123 120.441 120.300 0.029 0.000 2.184 472 Y HA -0.195 4.355 4.550 -0.000 0.000 0.290 472 Y C 2.326 178.228 175.900 0.003 0.000 1.129 472 Y CA 1.624 59.735 58.100 0.018 0.000 1.144 472 Y CB 0.018 38.491 38.460 0.022 0.000 0.995 472 Y HN 0.199 nan 8.280 nan 0.000 0.513 473 D N 0.048 120.516 120.400 0.113 0.000 2.144 473 D HA -0.168 4.471 4.640 -0.000 0.000 0.199 473 D C 2.225 178.500 176.300 -0.040 0.000 0.984 473 D CA 1.330 55.354 54.000 0.040 0.000 0.834 473 D CB -0.396 40.468 40.800 0.107 0.000 0.955 473 D HN 0.485 nan 8.370 nan 0.000 0.465 474 A N 1.040 123.869 122.820 0.014 0.000 1.877 474 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 474 A C 2.302 179.828 177.584 -0.097 0.000 1.186 474 A CA 2.162 54.221 52.037 0.038 0.000 0.620 474 A CB -0.625 18.427 19.000 0.087 0.000 0.822 474 A HN 0.237 nan 8.150 nan 0.000 0.443 475 A N -0.681 122.053 122.820 -0.144 0.000 2.014 475 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 475 A C 1.798 179.214 177.584 -0.279 0.000 1.163 475 A CA 1.868 53.785 52.037 -0.200 0.000 0.652 475 A CB -0.482 18.393 19.000 -0.208 0.000 0.808 475 A HN 0.476 nan 8.150 nan 0.000 0.449 476 D N -0.153 120.040 120.400 -0.344 0.000 2.149 476 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 476 D C 0.933 177.047 176.300 -0.311 0.000 0.972 476 D CA 1.227 55.031 54.000 -0.328 0.000 0.835 476 D CB -0.021 40.604 40.800 -0.292 0.000 0.966 476 D HN 0.361 nan 8.370 nan 0.000 0.476 477 D N -0.758 119.376 120.400 -0.443 0.000 2.389 477 D HA 0.035 4.675 4.640 -0.000 0.000 0.206 477 D C -0.343 175.568 176.300 -0.649 0.000 1.055 477 D CA 0.178 53.762 54.000 -0.694 0.000 0.856 477 D CB 0.527 40.511 40.800 -1.361 0.000 0.957 477 D HN 0.177 nan 8.370 nan 0.000 0.509 478 D N -0.274 119.885 120.400 -0.401 0.000 2.549 478 D HA 0.069 4.709 4.640 -0.000 0.000 0.251 478 D C 1.100 177.337 176.300 -0.104 0.000 1.153 478 D CA -0.438 53.465 54.000 -0.162 0.000 0.861 478 D CB 1.507 42.312 40.800 0.008 0.000 1.207 478 D HN -0.195 nan 8.370 nan 0.000 0.543 479 S N 2.478 118.132 115.700 -0.076 0.000 2.474 479 S HA -0.076 4.394 4.470 -0.000 0.000 0.235 479 S C 1.724 176.299 174.600 -0.041 0.000 0.997 479 S CA 0.672 58.835 58.200 -0.063 0.000 0.949 479 S CB -0.065 63.105 63.200 -0.049 0.000 0.766 479 S HN 0.433 nan 8.310 nan 0.000 0.517 480 A N 0.687 123.494 122.820 -0.021 0.000 2.218 480 A HA 0.319 4.639 4.320 -0.000 0.000 0.209 480 A C 0.998 178.575 177.584 -0.012 0.000 1.168 480 A CA 0.323 52.354 52.037 -0.010 0.000 0.804 480 A CB -0.269 18.735 19.000 0.007 0.000 0.834 480 A HN 0.449 nan 8.150 nan 0.000 0.482 481 T N 0.583 115.124 114.554 -0.021 0.000 2.795 481 T HA 0.514 4.864 4.350 -0.000 0.000 0.282 481 T C 0.327 174.997 174.700 -0.051 0.000 0.980 481 T CA 0.023 62.109 62.100 -0.023 0.000 1.012 481 T CB 1.484 70.346 68.868 -0.010 0.000 0.936 481 T HN 0.312 nan 8.240 nan 0.000 0.457 482 G N 1.739 110.513 108.800 -0.044 0.000 2.353 482 G HA2 0.541 4.501 3.960 -0.000 0.000 0.284 482 G HA3 0.541 4.501 3.960 -0.000 0.000 0.284 482 G C 0.452 175.311 174.900 -0.069 0.000 1.172 482 G CA -0.603 44.461 45.100 -0.061 0.000 0.854 482 G HN 0.861 nan 8.290 nan 0.000 0.485 483 G N 1.930 110.669 108.800 -0.102 0.000 2.580 483 G HA2 0.605 4.565 3.960 -0.000 0.000 0.278 483 G HA3 0.605 4.565 3.960 -0.000 0.000 0.278 483 G C -2.076 172.789 174.900 -0.057 0.000 1.212 483 G CA -1.036 44.001 45.100 -0.104 0.000 0.939 483 G HN 0.575 nan 8.290 nan 0.000 0.513 484 P HA 0.103 nan 4.420 nan 0.000 0.267 484 P C -1.022 176.156 177.300 -0.203 0.000 1.209 484 P CA -0.046 63.009 63.100 -0.075 0.000 0.763 484 P CB 1.177 33.007 31.700 0.217 0.000 0.816 485 D N 3.658 123.816 120.400 -0.403 0.000 2.456 485 D HA 0.091 4.731 4.640 -0.000 0.000 0.219 485 D C 0.883 176.952 176.300 -0.385 0.000 1.126 485 D CA -0.439 53.379 54.000 -0.302 0.000 0.890 485 D CB 0.417 41.070 40.800 -0.244 0.000 1.025 485 D HN -0.004 nan 8.370 nan 0.000 0.511 486 L N 3.805 124.916 121.223 -0.186 0.000 2.291 486 L HA -0.058 4.281 4.340 -0.000 0.000 0.214 486 L C 2.281 179.136 176.870 -0.025 0.000 1.120 486 L CA 0.674 55.484 54.840 -0.051 0.000 0.799 486 L CB -0.279 41.817 42.059 0.062 0.000 0.925 486 L HN 0.339 nan 8.230 nan 0.000 0.446 487 V N -0.783 119.100 119.914 -0.052 0.000 2.323 487 V HA -0.184 3.935 4.120 -0.000 0.000 0.244 487 V C 2.378 178.450 176.094 -0.036 0.000 1.041 487 V CA 1.510 63.792 62.300 -0.030 0.000 1.025 487 V CB -0.410 31.395 31.823 -0.031 0.000 0.656 487 V HN 0.379 nan 8.190 nan 0.000 0.451 488 R N -0.193 120.263 120.500 -0.072 0.000 2.300 488 R HA 0.241 4.581 4.340 -0.000 0.000 0.199 488 R C 1.516 177.780 176.300 -0.061 0.000 0.920 488 R CA 0.651 56.715 56.100 -0.061 0.000 1.046 488 R CB 0.244 30.501 30.300 -0.072 0.000 0.984 488 R HN 0.586 nan 8.270 nan 0.000 0.493 489 G N 1.926 110.661 108.800 -0.107 0.000 2.176 489 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.252 489 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.252 489 G C 0.019 174.820 174.900 -0.165 0.000 1.024 489 G CA -0.068 45.013 45.100 -0.032 0.000 0.755 489 G HN 0.233 nan 8.290 nan 0.000 0.507 490 I N -0.208 120.099 120.570 -0.438 0.000 2.336 490 I HA 0.684 4.854 4.170 -0.000 0.000 0.292 490 I C 0.102 175.818 176.117 -0.668 0.000 0.991 490 I CA -0.824 60.278 61.300 -0.329 0.000 1.227 490 I CB 0.895 38.788 38.000 -0.179 0.000 1.366 490 I HN -0.030 nan 8.210 nan 0.000 0.466 491 F N 5.463 125.420 119.950 0.011 0.000 2.620 491 F HA 0.563 5.089 4.527 -0.000 0.000 0.320 491 F C -2.299 173.507 175.800 0.010 0.000 1.069 491 F CA -2.508 55.502 58.000 0.016 0.000 0.953 491 F CB 1.080 40.089 39.000 0.016 0.000 1.322 491 F HN 0.193 nan 8.300 nan 0.000 0.479 492 P HA 0.123 nan 4.420 nan 0.000 0.268 492 P C -0.541 176.818 177.300 0.098 0.000 1.208 492 P CA -0.150 63.019 63.100 0.115 0.000 0.777 492 P CB 0.439 32.208 31.700 0.114 0.000 0.875 493 T N -0.751 113.829 114.554 0.043 0.000 2.928 493 T HA 0.784 5.134 4.350 -0.000 0.000 0.284 493 T C -0.443 174.265 174.700 0.014 0.000 1.008 493 T CA -0.716 61.394 62.100 0.017 0.000 1.057 493 T CB 1.277 70.123 68.868 -0.037 0.000 1.018 493 T HN 0.445 nan 8.240 nan 0.000 0.493 494 A N 1.223 124.051 122.820 0.013 0.000 2.572 494 A HA 0.749 5.069 4.320 -0.000 0.000 0.295 494 A C -1.212 176.388 177.584 0.026 0.000 1.072 494 A CA -0.822 51.230 52.037 0.025 0.000 0.691 494 A CB 1.837 20.858 19.000 0.035 0.000 1.291 494 A HN 0.910 nan 8.150 nan 0.000 0.404 495 V N 1.653 121.595 119.914 0.047 0.000 2.709 495 V HA 0.584 4.704 4.120 -0.000 0.000 0.308 495 V C -0.795 175.353 176.094 0.090 0.000 1.062 495 V CA -0.359 61.976 62.300 0.058 0.000 0.901 495 V CB 1.832 33.694 31.823 0.065 0.000 1.003 495 V HN 0.832 nan 8.190 nan 0.000 0.425 496 I N 5.239 125.862 120.570 0.088 0.000 2.465 496 I HA 0.632 4.802 4.170 -0.000 0.000 0.291 496 I C -1.213 174.977 176.117 0.122 0.000 1.014 496 I CA -0.572 60.811 61.300 0.139 0.000 1.093 496 I CB 1.379 39.449 38.000 0.116 0.000 1.267 496 I HN 0.562 nan 8.210 nan 0.000 0.431 497 I N 7.035 127.700 120.570 0.159 0.000 2.466 497 I HA 0.470 4.640 4.170 -0.000 0.000 0.289 497 I C -1.221 174.921 176.117 0.042 0.000 1.026 497 I CA -0.513 60.844 61.300 0.096 0.000 1.078 497 I CB 1.684 39.775 38.000 0.152 0.000 1.249 497 I HN 0.539 nan 8.210 nan 0.000 0.429 498 D N 4.621 124.940 120.400 -0.136 0.000 2.837 498 D HA 0.427 5.067 4.640 -0.000 0.000 0.294 498 D C 0.769 176.551 176.300 -0.863 0.000 1.158 498 D CA -0.598 53.131 54.000 -0.450 0.000 1.073 498 D CB 0.793 41.513 40.800 -0.134 0.000 1.419 498 D HN 0.362 nan 8.370 nan 0.000 0.584 499 A N -0.650 121.618 122.820 -0.919 0.000 2.131 499 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 499 A C 1.115 178.654 177.584 -0.076 0.000 1.158 499 A CA 1.509 53.225 52.037 -0.536 0.000 0.665 499 A CB -0.696 18.182 19.000 -0.203 0.000 0.795 499 A HN 0.500 nan 8.150 nan 0.000 0.460 500 D N -0.854 119.482 120.400 -0.107 0.000 2.339 500 D HA 0.353 4.993 4.640 -0.000 0.000 0.217 500 D C 1.061 177.269 176.300 -0.152 0.000 1.050 500 D CA 1.209 55.172 54.000 -0.061 0.000 0.856 500 D CB 0.274 41.041 40.800 -0.054 0.000 0.922 500 D HN 0.589 nan 8.370 nan 0.000 0.518 501 G N 0.598 109.242 108.800 -0.260 0.000 2.592 501 G HA2 0.091 4.050 3.960 -0.000 0.000 0.684 501 G HA3 0.091 4.050 3.960 -0.000 0.000 0.684 501 G C -0.675 174.066 174.900 -0.264 0.000 1.291 501 G CA -0.501 44.275 45.100 -0.540 0.000 0.891 501 G HN 0.319 nan 8.290 nan 0.000 0.544 502 A N -0.712 121.962 122.820 -0.244 0.000 2.320 502 A HA 0.764 5.084 4.320 -0.000 0.000 0.287 502 A C 0.239 177.790 177.584 -0.055 0.000 1.181 502 A CA 0.241 52.229 52.037 -0.081 0.000 0.831 502 A CB 0.808 19.789 19.000 -0.033 0.000 1.102 502 A HN 2.001 nan 8.150 nan 0.000 0.513 503 V N 2.654 122.559 119.914 -0.015 0.000 2.709 503 V HA 0.282 4.402 4.120 -0.000 0.000 0.308 503 V C -0.607 175.494 176.094 0.012 0.000 1.062 503 V CA -1.127 61.169 62.300 -0.008 0.000 0.901 503 V CB 2.002 33.816 31.823 -0.014 0.000 1.003 503 V HN 0.869 nan 8.190 nan 0.000 0.425 504 D N 2.296 122.704 120.400 0.013 0.000 2.417 504 D HA 0.207 4.847 4.640 -0.000 0.000 0.250 504 D C -0.067 176.238 176.300 0.009 0.000 1.166 504 D CA 0.221 54.231 54.000 0.016 0.000 0.881 504 D CB 2.022 42.833 40.800 0.019 0.000 1.164 504 D HN 0.286 nan 8.370 nan 0.000 0.467 505 V N 5.753 125.673 119.914 0.009 0.000 2.555 505 V HA 0.115 4.235 4.120 -0.000 0.000 0.286 505 V C -1.547 174.544 176.094 -0.006 0.000 1.044 505 V CA -1.116 61.183 62.300 -0.002 0.000 1.026 505 V CB 0.831 32.654 31.823 -0.001 0.000 0.981 505 V HN 0.457 nan 8.190 nan 0.000 0.480 506 P HA 0.127 nan 4.420 nan 0.000 0.275 506 P C 0.668 177.949 177.300 -0.032 0.000 1.227 506 P CA -0.226 62.863 63.100 -0.018 0.000 0.781 506 P CB 1.096 32.782 31.700 -0.024 0.000 0.906 507 E N 1.946 122.135 120.200 -0.018 0.000 2.147 507 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 507 E C 1.766 178.280 176.600 -0.143 0.000 1.005 507 E CA 2.096 58.477 56.400 -0.031 0.000 0.810 507 E CB -0.089 29.635 29.700 0.040 0.000 0.736 507 E HN 0.557 nan 8.360 nan 0.000 0.460 508 S N 0.179 115.808 115.700 -0.118 0.000 2.382 508 S HA -0.221 4.249 4.470 -0.000 0.000 0.228 508 S C 1.996 176.487 174.600 -0.182 0.000 1.027 508 S CA 1.232 59.338 58.200 -0.157 0.000 0.991 508 S CB -0.309 62.836 63.200 -0.092 0.000 0.823 508 S HN 0.148 nan 8.310 nan 0.000 0.469 509 R N 1.384 121.803 120.500 -0.135 0.000 2.092 509 R HA 0.235 4.575 4.340 -0.000 0.000 0.231 509 R C 2.057 178.267 176.300 -0.150 0.000 1.119 509 R CA 1.524 57.551 56.100 -0.121 0.000 0.970 509 R CB -0.836 29.415 30.300 -0.082 0.000 0.864 509 R HN 0.605 nan 8.270 nan 0.000 0.440 510 I N 0.025 120.492 120.570 -0.172 0.000 2.353 510 I HA -0.119 4.051 4.170 -0.000 0.000 0.248 510 I C 2.189 178.106 176.117 -0.333 0.000 1.119 510 I CA 1.042 62.242 61.300 -0.165 0.000 1.417 510 I CB -0.307 37.649 38.000 -0.073 0.000 1.078 510 I HN 0.252 nan 8.210 nan 0.000 0.421 511 A N 0.346 122.766 122.820 -0.667 0.000 1.933 511 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 511 A C 2.183 179.494 177.584 -0.456 0.000 1.175 511 A CA 1.752 53.124 52.037 -1.109 0.000 0.628 511 A CB -0.455 17.808 19.000 -1.228 0.000 0.814 511 A HN 0.331 nan 8.150 nan 0.000 0.444 512 E N -0.076 119.948 120.200 -0.294 0.000 2.077 512 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 512 E C 1.899 178.422 176.600 -0.128 0.000 0.989 512 E CA 1.085 57.384 56.400 -0.168 0.000 0.800 512 E CB -0.266 29.354 29.700 -0.133 0.000 0.746 512 E HN 0.620 nan 8.360 nan 0.000 0.452 513 L N -0.420 120.727 121.223 -0.126 0.000 2.093 513 L HA -0.107 4.232 4.340 -0.000 0.000 0.208 513 L C 2.410 179.233 176.870 -0.077 0.000 1.085 513 L CA 0.978 55.764 54.840 -0.089 0.000 0.755 513 L CB -0.463 41.554 42.059 -0.070 0.000 0.904 513 L HN 0.179 nan 8.230 nan 0.000 0.435 514 A N 0.176 122.964 122.820 -0.053 0.000 1.877 514 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 514 A C 2.391 179.966 177.584 -0.015 0.000 1.186 514 A CA 1.507 53.559 52.037 0.025 0.000 0.620 514 A CB -0.468 18.669 19.000 0.228 0.000 0.822 514 A HN 0.303 nan 8.150 nan 0.000 0.443 515 R N -0.698 119.795 120.500 -0.012 0.000 2.092 515 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 515 R C 2.416 178.681 176.300 -0.059 0.000 1.119 515 R CA 1.109 57.201 56.100 -0.013 0.000 0.970 515 R CB -0.404 29.890 30.300 -0.011 0.000 0.864 515 R HN 0.520 nan 8.270 nan 0.000 0.440 516 A N 0.873 123.647 122.820 -0.077 0.000 1.969 516 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 516 A C 2.055 179.570 177.584 -0.116 0.000 1.169 516 A CA 1.066 53.053 52.037 -0.082 0.000 0.635 516 A CB -0.299 18.655 19.000 -0.076 0.000 0.810 516 A HN 0.169 nan 8.150 nan 0.000 0.445 517 I N -0.570 119.896 120.570 -0.173 0.000 2.286 517 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 517 I C 2.200 178.115 176.117 -0.337 0.000 1.104 517 I CA 0.968 62.099 61.300 -0.282 0.000 1.397 517 I CB -0.200 37.553 38.000 -0.412 0.000 1.072 517 I HN 0.267 nan 8.210 nan 0.000 0.417 518 I N 0.591 120.981 120.570 -0.299 0.000 2.226 518 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 518 I C 2.568 178.632 176.117 -0.088 0.000 1.100 518 I CA 1.391 62.582 61.300 -0.181 0.000 1.374 518 I CB -0.215 37.754 38.000 -0.052 0.000 1.057 518 I HN 0.236 nan 8.210 nan 0.000 0.413 519 E N 0.640 120.797 120.200 -0.073 0.000 2.072 519 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 519 E C 2.223 178.794 176.600 -0.048 0.000 0.985 519 E CA 1.530 57.904 56.400 -0.044 0.000 0.801 519 E CB -0.140 29.538 29.700 -0.037 0.000 0.750 519 E HN 0.239 nan 8.360 nan 0.000 0.452 520 S N -0.611 115.048 115.700 -0.069 0.000 2.419 520 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 520 S C 1.728 176.300 174.600 -0.047 0.000 1.016 520 S CA 1.183 59.348 58.200 -0.060 0.000 0.974 520 S CB -0.154 63.001 63.200 -0.076 0.000 0.786 520 S HN 0.274 nan 8.310 nan 0.000 0.492 521 R N 0.167 120.636 120.500 -0.052 0.000 2.334 521 R HA 0.327 4.667 4.340 -0.000 0.000 0.212 521 R C 0.835 177.136 176.300 0.002 0.000 0.897 521 R CA -0.044 56.046 56.100 -0.017 0.000 1.056 521 R CB 0.351 30.651 30.300 -0.001 0.000 1.046 521 R HN 0.222 nan 8.270 nan 0.000 0.513 522 S N 0.000 115.696 115.700 -0.006 0.000 2.498 522 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 522 S CA 0.000 58.202 58.200 0.003 0.000 1.107 522 S CB 0.000 63.202 63.200 0.003 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517