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 3hf9_1_c DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL XXXXXXXLAL 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 0.000 174.728 174.700 0.047 0.000 1.109 302 T CA 0.000 62.129 62.100 0.048 0.000 1.349 302 T CB 0.000 68.906 68.868 0.063 0.000 0.612 303 I N 2.330 122.930 120.570 0.051 0.000 2.493 303 I HA 0.769 4.939 4.170 -0.000 0.000 0.298 303 I C -0.203 175.956 176.117 0.070 0.000 0.998 303 I CA -1.061 60.273 61.300 0.058 0.000 1.137 303 I CB 1.723 39.758 38.000 0.058 0.000 1.310 303 I HN 0.427 nan 8.210 nan 0.000 0.445 304 V N 3.840 123.800 119.914 0.077 0.000 2.876 304 V HA 0.904 5.024 4.120 -0.000 0.000 0.312 304 V C -0.518 175.636 176.094 0.101 0.000 1.085 304 V CA -0.485 61.868 62.300 0.087 0.000 0.945 304 V CB 2.256 34.128 31.823 0.081 0.000 1.017 304 V HN 0.966 nan 8.190 nan 0.000 0.428 305 A N 4.923 127.812 122.820 0.115 0.000 2.488 305 A HA 0.956 5.276 4.320 -0.000 0.000 0.298 305 A C -1.641 176.032 177.584 0.148 0.000 1.044 305 A CA -0.474 51.641 52.037 0.130 0.000 0.693 305 A CB 1.723 20.798 19.000 0.125 0.000 1.272 305 A HN 1.446 nan 8.150 nan 0.000 0.402 306 L N -1.102 120.228 121.223 0.178 0.000 2.466 306 L HA 0.746 5.086 4.340 -0.000 0.000 0.258 306 L C -0.762 176.262 176.870 0.258 0.000 0.973 306 L CA -0.830 54.138 54.840 0.214 0.000 0.826 306 L CB 1.507 43.719 42.059 0.255 0.000 1.372 306 L HN 0.501 nan 8.230 nan 0.000 0.409 307 K N 1.990 122.537 120.400 0.245 0.000 2.249 307 K HA 0.543 4.863 4.320 -0.000 0.000 0.280 307 K C -1.189 175.597 176.600 0.310 0.000 1.033 307 K CA -0.321 56.074 56.287 0.180 0.000 0.946 307 K CB 0.809 33.374 32.500 0.108 0.000 1.005 307 K HN 0.711 nan 8.250 nan 0.000 0.469 308 Y N -0.104 120.297 120.300 0.168 0.000 2.659 308 Y HA 0.574 5.124 4.550 -0.000 0.000 0.333 308 Y C -2.840 173.114 175.900 0.090 0.000 1.064 308 Y CA -3.787 54.381 58.100 0.113 0.000 1.141 308 Y CB 0.123 38.635 38.460 0.087 0.000 1.316 308 Y HN 0.367 nan 8.280 nan 0.000 0.509 309 P HA 0.245 nan 4.420 nan 0.000 0.269 309 P C 0.515 177.881 177.300 0.111 0.000 1.252 309 P CA 1.576 64.745 63.100 0.115 0.000 0.780 309 P CB 0.589 32.372 31.700 0.138 0.000 0.829 310 G N 2.130 110.915 108.800 -0.026 0.000 2.179 310 G HA2 0.046 4.006 3.960 -0.000 0.000 0.220 310 G HA3 0.046 4.006 3.960 -0.000 0.000 0.220 310 G C 0.285 175.161 174.900 -0.041 0.000 0.990 310 G CA -0.315 44.819 45.100 0.057 0.000 0.646 310 G HN 0.927 nan 8.290 nan 0.000 0.517 311 G N -1.950 106.495 108.800 -0.591 0.000 2.490 311 G HA2 0.791 4.751 3.960 -0.000 0.000 0.308 311 G HA3 0.791 4.751 3.960 -0.000 0.000 0.308 311 G C -0.971 173.546 174.900 -0.639 0.000 1.286 311 G CA 0.602 45.350 45.100 -0.586 0.000 0.825 311 G HN 1.678 nan 8.290 nan 0.000 0.479 312 V N -2.604 117.197 119.914 -0.189 0.000 3.007 312 V HA 0.900 5.020 4.120 -0.000 0.000 0.311 312 V C -0.664 175.593 176.094 0.271 0.000 1.120 312 V CA -1.085 61.246 62.300 0.052 0.000 0.980 312 V CB 1.200 33.080 31.823 0.095 0.000 1.033 312 V HN 1.510 nan 8.190 nan 0.000 0.429 313 V N 4.413 124.511 119.914 0.307 0.000 2.735 313 V HA 0.837 4.957 4.120 -0.000 0.000 0.310 313 V C -0.654 175.547 176.094 0.180 0.000 1.061 313 V CA -0.604 61.846 62.300 0.251 0.000 0.913 313 V CB 1.853 33.820 31.823 0.239 0.000 1.005 313 V HN 1.204 nan 8.190 nan 0.000 0.428 314 M N 6.410 126.095 119.600 0.141 0.000 2.386 314 M HA 0.895 5.375 4.480 -0.000 0.000 0.293 314 M C -1.216 175.138 176.300 0.089 0.000 1.120 314 M CA -0.337 55.033 55.300 0.118 0.000 0.909 314 M CB 1.906 34.578 32.600 0.121 0.000 1.661 314 M HN 0.976 nan 8.290 nan 0.000 0.452 315 A N 2.796 125.665 122.820 0.080 0.000 2.539 315 A HA 0.991 5.311 4.320 -0.000 0.000 0.296 315 A C -0.914 176.703 177.584 0.055 0.000 1.073 315 A CA -0.384 51.691 52.037 0.063 0.000 0.700 315 A CB 1.994 21.036 19.000 0.069 0.000 1.296 315 A HN 1.062 nan 8.150 nan 0.000 0.405 316 G N 1.021 109.845 108.800 0.040 0.000 2.746 316 G HA2 0.543 4.503 3.960 -0.000 0.000 0.297 316 G HA3 0.543 4.503 3.960 -0.000 0.000 0.297 316 G C -1.044 173.873 174.900 0.029 0.000 1.426 316 G CA -0.223 44.897 45.100 0.033 0.000 0.989 316 G HN 0.950 nan 8.290 nan 0.000 0.520 317 D N 0.397 120.814 120.400 0.030 0.000 2.369 317 D HA 0.126 4.766 4.640 -0.000 0.000 0.241 317 D C 0.296 176.603 176.300 0.011 0.000 1.271 317 D CA -0.386 53.627 54.000 0.022 0.000 0.942 317 D CB 1.290 42.098 40.800 0.013 0.000 1.129 317 D HN 0.264 nan 8.370 nan 0.000 0.476 318 R N -0.588 119.914 120.500 0.004 0.000 2.437 318 R HA 0.132 4.472 4.340 -0.000 0.000 0.257 318 R C 0.734 177.032 176.300 -0.003 0.000 0.927 318 R CA -0.438 55.663 56.100 0.001 0.000 1.078 318 R CB -0.154 30.147 30.300 0.001 0.000 1.161 318 R HN 0.469 nan 8.270 nan 0.000 0.529 319 R N 1.611 122.106 120.500 -0.008 0.000 2.577 319 R HA 0.247 4.587 4.340 -0.000 0.000 0.269 319 R C -0.497 175.803 176.300 0.000 0.000 1.084 319 R CA 0.092 56.186 56.100 -0.010 0.000 1.163 319 R CB 0.807 31.095 30.300 -0.020 0.000 1.100 319 R HN 0.076 nan 8.270 nan 0.000 0.547 320 S N 0.291 115.991 115.700 -0.000 0.000 2.533 320 S HA 0.482 4.952 4.470 -0.000 0.000 0.271 320 S C -1.109 173.491 174.600 0.001 0.000 1.143 320 S CA -0.717 57.485 58.200 0.005 0.000 0.891 320 S CB 1.593 64.800 63.200 0.012 0.000 1.105 320 S HN 0.758 nan 8.310 nan 0.000 0.468 321 T N -0.328 114.226 114.554 0.001 0.000 2.908 321 T HA 0.679 5.029 4.350 -0.000 0.000 0.290 321 T C -0.730 173.971 174.700 0.000 0.000 1.034 321 T CA -0.693 61.406 62.100 -0.002 0.000 1.010 321 T CB 1.796 70.662 68.868 -0.004 0.000 1.068 321 T HN 0.733 nan 8.240 nan 0.000 0.481 322 Q N 0.797 120.597 119.800 -0.001 0.000 2.607 322 Q HA 0.505 4.845 4.340 -0.000 0.000 0.247 322 Q C 0.870 176.869 176.000 -0.001 0.000 1.033 322 Q CA 0.536 56.339 55.803 0.000 0.000 0.769 322 Q CB -0.148 28.590 28.738 0.001 0.000 1.169 322 Q HN 1.295 nan 8.270 nan 0.000 0.508 323 G N 3.022 111.822 108.800 -0.001 0.000 2.557 323 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.292 323 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.292 323 G C 0.632 175.530 174.900 -0.003 0.000 1.162 323 G CA 0.344 45.444 45.100 -0.001 0.000 0.964 323 G HN 0.563 nan 8.290 nan 0.000 0.541 324 N N 0.561 119.258 118.700 -0.004 0.000 2.409 324 N HA 0.193 4.933 4.740 -0.000 0.000 0.174 324 N C 1.329 176.833 175.510 -0.009 0.000 1.037 324 N CA 0.513 53.558 53.050 -0.007 0.000 0.898 324 N CB -0.100 38.382 38.487 -0.007 0.000 1.010 324 N HN 0.558 nan 8.380 nan 0.000 0.445 325 M N 0.896 120.492 119.600 -0.007 0.000 2.239 325 M HA 0.130 4.610 4.480 -0.000 0.000 0.348 325 M C 0.095 176.390 176.300 -0.008 0.000 1.239 325 M CA 0.279 55.574 55.300 -0.008 0.000 1.114 325 M CB 1.104 33.701 32.600 -0.005 0.000 1.641 325 M HN -0.108 nan 8.290 nan 0.000 0.453 326 I N 2.478 123.041 120.570 -0.011 0.000 2.379 326 I HA 0.017 4.187 4.170 -0.000 0.000 0.290 326 I C 0.899 177.012 176.117 -0.007 0.000 1.063 326 I CA 0.076 61.369 61.300 -0.011 0.000 1.351 326 I CB 0.780 38.770 38.000 -0.017 0.000 1.410 326 I HN 0.854 nan 8.210 nan 0.000 0.505 327 S N 3.524 119.221 115.700 -0.004 0.000 2.524 327 S HA 0.333 4.803 4.470 -0.000 0.000 0.215 327 S C 0.577 175.179 174.600 0.003 0.000 0.986 327 S CA -0.139 58.061 58.200 0.000 0.000 0.911 327 S CB 0.654 63.856 63.200 0.003 0.000 0.805 327 S HN 0.699 nan 8.310 nan 0.000 0.501 328 G N 0.356 109.157 108.800 0.001 0.000 2.759 328 G HA2 0.551 4.511 3.960 -0.000 0.000 0.297 328 G HA3 0.551 4.511 3.960 -0.000 0.000 0.297 328 G C -0.257 174.642 174.900 -0.002 0.000 1.434 328 G CA -0.919 44.183 45.100 0.004 0.000 0.980 328 G HN 0.082 nan 8.290 nan 0.000 0.531 329 R N 0.350 120.849 120.500 -0.003 0.000 2.446 329 R HA 0.144 4.484 4.340 -0.000 0.000 0.254 329 R C 0.305 176.602 176.300 -0.006 0.000 0.918 329 R CA 0.404 56.497 56.100 -0.012 0.000 1.069 329 R CB 1.007 31.295 30.300 -0.019 0.000 1.194 329 R HN 0.664 nan 8.270 nan 0.000 0.534 330 D N 0.282 120.686 120.400 0.008 0.000 2.469 330 D HA 0.033 4.673 4.640 -0.000 0.000 0.213 330 D C 0.404 176.719 176.300 0.026 0.000 1.135 330 D CA -0.115 53.895 54.000 0.018 0.000 0.834 330 D CB 0.336 41.150 40.800 0.024 0.000 1.009 330 D HN -0.208 nan 8.370 nan 0.000 0.507 331 V N 2.201 122.130 119.914 0.024 0.000 2.509 331 V HA -0.027 4.093 4.120 -0.000 0.000 0.297 331 V C 0.889 176.995 176.094 0.020 0.000 1.014 331 V CA 0.231 62.553 62.300 0.036 0.000 1.127 331 V CB -0.060 31.783 31.823 0.034 0.000 0.925 331 V HN 0.037 nan 8.190 nan 0.000 0.480 332 R N 4.796 125.311 120.500 0.025 0.000 2.234 332 R HA 0.308 4.648 4.340 -0.000 0.000 0.324 332 R C 0.470 176.709 176.300 -0.101 0.000 1.054 332 R CA -0.342 55.698 56.100 -0.100 0.000 0.912 332 R CB 1.125 31.303 30.300 -0.204 0.000 1.030 332 R HN 0.638 nan 8.270 nan 0.000 0.455 333 K N 0.971 121.292 120.400 -0.131 0.000 2.380 333 K HA 0.160 4.480 4.320 -0.000 0.000 0.198 333 K C -0.037 176.528 176.600 -0.059 0.000 1.070 333 K CA 0.212 56.487 56.287 -0.020 0.000 1.040 333 K CB 1.152 33.662 32.500 0.017 0.000 0.903 333 K HN 0.207 nan 8.250 nan 0.000 0.549 334 V N 1.971 121.741 119.914 -0.240 0.000 2.417 334 V HA 0.350 4.470 4.120 -0.000 0.000 0.291 334 V C -1.090 174.795 176.094 -0.349 0.000 1.024 334 V CA -0.706 61.504 62.300 -0.150 0.000 0.861 334 V CB 0.675 32.462 31.823 -0.060 0.000 0.985 334 V HN 0.053 nan 8.190 nan 0.000 0.436 335 Y N 3.467 123.827 120.300 0.100 0.000 2.545 335 Y HA 0.596 5.146 4.550 0.000 0.000 0.348 335 Y C 0.073 176.036 175.900 0.105 0.000 1.002 335 Y CA -0.949 57.207 58.100 0.093 0.000 1.039 335 Y CB 2.108 40.624 38.460 0.094 0.000 1.271 335 Y HN 0.421 nan 8.280 nan 0.000 0.467 336 I N 2.282 123.004 120.570 0.254 0.000 2.291 336 I HA 0.073 4.243 4.170 -0.000 0.000 0.292 336 I C 1.038 177.252 176.117 0.161 0.000 1.064 336 I CA -0.080 61.325 61.300 0.175 0.000 1.269 336 I CB 1.135 39.201 38.000 0.110 0.000 1.418 336 I HN 0.882 nan 8.210 nan 0.000 0.485 337 T N 1.357 116.023 114.554 0.185 0.000 2.821 337 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 337 T C 0.509 175.230 174.700 0.034 0.000 1.046 337 T CA 0.912 63.096 62.100 0.140 0.000 1.139 337 T CB -0.053 68.994 68.868 0.298 0.000 0.871 337 T HN 0.718 nan 8.240 nan 0.000 0.454 338 D N -0.487 119.949 120.400 0.059 0.000 2.752 338 D HA 0.172 4.812 4.640 -0.000 0.000 0.313 338 D C -0.296 176.024 176.300 0.034 0.000 1.225 338 D CA -0.536 53.482 54.000 0.030 0.000 0.976 338 D CB 0.712 41.519 40.800 0.012 0.000 1.443 338 D HN -0.168 nan 8.370 nan 0.000 0.515 339 D N -0.747 119.660 120.400 0.011 0.000 2.149 339 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 339 D C 0.797 176.920 176.300 -0.294 0.000 0.990 339 D CA 1.571 55.488 54.000 -0.138 0.000 0.839 339 D CB -0.089 40.629 40.800 -0.137 0.000 0.948 339 D HN 0.404 nan 8.370 nan 0.000 0.460 340 Y N -0.410 119.949 120.300 0.097 0.000 2.507 340 Y HA 0.180 4.730 4.550 -0.000 0.000 0.254 340 Y C 0.690 176.708 175.900 0.198 0.000 1.171 340 Y CA -0.249 57.937 58.100 0.142 0.000 1.238 340 Y CB 0.673 39.237 38.460 0.174 0.000 1.148 340 Y HN -0.158 nan 8.280 nan 0.000 0.525 341 T N -1.860 112.857 114.554 0.271 0.000 2.883 341 T HA 0.909 5.259 4.350 -0.000 0.000 0.301 341 T C -0.849 173.996 174.700 0.242 0.000 1.158 341 T CA -0.698 61.582 62.100 0.299 0.000 1.007 341 T CB 2.194 71.276 68.868 0.357 0.000 1.186 341 T HN 0.043 nan 8.240 nan 0.000 0.499 342 A N 1.259 124.233 122.820 0.257 0.000 2.587 342 A HA 0.935 5.255 4.320 -0.000 0.000 0.293 342 A C -0.151 177.580 177.584 0.246 0.000 1.087 342 A CA -0.590 51.587 52.037 0.234 0.000 0.692 342 A CB 1.612 20.720 19.000 0.181 0.000 1.291 342 A HN 1.722 nan 8.150 nan 0.000 0.407 343 T N -1.052 113.654 114.554 0.253 0.000 2.861 343 T HA 0.760 5.110 4.350 -0.000 0.000 0.287 343 T C -0.065 174.762 174.700 0.213 0.000 1.003 343 T CA 0.009 62.251 62.100 0.237 0.000 0.977 343 T CB 1.626 70.665 68.868 0.285 0.000 0.996 343 T HN 1.743 nan 8.240 nan 0.000 0.448 344 G N 2.075 110.968 108.800 0.155 0.000 2.461 344 G HA2 0.669 4.629 3.960 -0.000 0.000 0.323 344 G HA3 0.669 4.629 3.960 -0.000 0.000 0.323 344 G C -1.324 173.618 174.900 0.070 0.000 1.229 344 G CA -0.858 44.310 45.100 0.114 0.000 0.941 344 G HN 0.746 nan 8.290 nan 0.000 0.477 345 I N 1.031 121.633 120.570 0.053 0.000 2.498 345 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 345 I C 0.648 176.767 176.117 0.002 0.000 1.032 345 I CA -0.869 60.416 61.300 -0.024 0.000 1.073 345 I CB 2.354 40.300 38.000 -0.090 0.000 1.251 345 I HN 0.564 nan 8.210 nan 0.000 0.426 346 A N 4.704 127.518 122.820 -0.011 0.000 3.118 346 A HA 0.721 5.041 4.320 -0.000 0.000 0.256 346 A C 0.576 178.159 177.584 -0.002 0.000 1.667 346 A CA 0.299 52.339 52.037 0.005 0.000 1.338 346 A CB -1.234 17.771 19.000 0.010 0.000 1.127 346 A HN 0.872 nan 8.150 nan 0.000 0.634 347 G N -0.656 108.146 108.800 0.004 0.000 3.166 347 G HA2 0.566 4.526 3.960 -0.000 0.000 0.267 347 G HA3 0.566 4.526 3.960 -0.000 0.000 0.267 347 G C 0.173 175.086 174.900 0.020 0.000 1.256 347 G CA 0.241 45.342 45.100 0.001 0.000 0.859 347 G HN 0.659 nan 8.290 nan 0.000 0.590 348 T N -1.840 112.726 114.554 0.020 0.000 2.802 348 T HA 0.424 4.774 4.350 -0.000 0.000 0.305 348 T C 1.869 176.601 174.700 0.053 0.000 1.053 348 T CA 0.938 63.056 62.100 0.030 0.000 1.058 348 T CB 1.088 69.970 68.868 0.022 0.000 0.988 348 T HN 1.330 nan 8.240 nan 0.000 0.539 349 A N 2.185 125.041 122.820 0.059 0.000 1.892 349 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 349 A C 2.746 180.388 177.584 0.098 0.000 1.188 349 A CA 2.461 54.552 52.037 0.091 0.000 0.631 349 A CB -1.667 17.380 19.000 0.078 0.000 0.822 349 A HN 1.385 nan 8.150 nan 0.000 0.447 350 A N -0.754 122.102 122.820 0.061 0.000 1.877 350 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 350 A C 2.246 179.858 177.584 0.047 0.000 1.186 350 A CA 1.894 53.956 52.037 0.043 0.000 0.620 350 A CB -1.029 17.989 19.000 0.029 0.000 0.822 350 A HN 0.479 nan 8.150 nan 0.000 0.443 351 V N -0.086 119.858 119.914 0.050 0.000 2.343 351 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 351 V C 3.036 179.186 176.094 0.093 0.000 1.051 351 V CA 1.989 64.321 62.300 0.053 0.000 1.036 351 V CB -1.326 30.507 31.823 0.016 0.000 0.654 351 V HN 0.622 nan 8.190 nan 0.000 0.451 352 A N 0.199 123.090 122.820 0.117 0.000 1.902 352 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 352 A C 2.337 180.037 177.584 0.193 0.000 1.181 352 A CA 2.188 54.348 52.037 0.204 0.000 0.623 352 A CB -0.607 18.561 19.000 0.280 0.000 0.818 352 A HN 0.416 nan 8.150 nan 0.000 0.443 353 V N -0.565 119.372 119.914 0.037 0.000 2.255 353 V HA -0.163 3.957 4.120 -0.000 0.000 0.243 353 V C 2.307 178.319 176.094 -0.136 0.000 1.038 353 V CA 1.716 63.837 62.300 -0.299 0.000 1.008 353 V CB -1.147 30.516 31.823 -0.267 0.000 0.645 353 V HN 0.413 nan 8.190 nan 0.000 0.449 354 E N -0.084 120.098 120.200 -0.030 0.000 2.171 354 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 354 E C 1.891 178.513 176.600 0.037 0.000 0.997 354 E CA 1.716 58.114 56.400 -0.003 0.000 0.810 354 E CB -0.395 29.319 29.700 0.023 0.000 0.738 354 E HN 0.714 nan 8.360 nan 0.000 0.467 355 F N 0.843 120.765 119.950 -0.047 0.000 2.118 355 F HA -0.051 4.476 4.527 -0.000 0.000 0.293 355 F C 2.311 178.114 175.800 0.005 0.000 1.102 355 F CA 1.360 59.342 58.000 -0.030 0.000 1.247 355 F CB -0.311 38.665 39.000 -0.040 0.000 1.017 355 F HN -0.008 nan 8.300 nan 0.000 0.475 356 A N 0.793 123.688 122.820 0.125 0.000 1.892 356 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 356 A C 2.294 179.851 177.584 -0.044 0.000 1.188 356 A CA 2.092 54.171 52.037 0.069 0.000 0.631 356 A CB -1.074 18.007 19.000 0.134 0.000 0.822 356 A HN 0.494 nan 8.150 nan 0.000 0.447 357 R N -1.056 119.382 120.500 -0.103 0.000 2.113 357 R HA -0.201 4.139 4.340 -0.000 0.000 0.244 357 R C 2.059 178.299 176.300 -0.101 0.000 1.142 357 R CA 1.978 58.016 56.100 -0.104 0.000 0.953 357 R CB -0.467 29.767 30.300 -0.110 0.000 0.860 357 R HN 0.448 nan 8.270 nan 0.000 0.438 358 L N -0.142 121.002 121.223 -0.132 0.000 2.046 358 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 358 L C 1.974 178.759 176.870 -0.143 0.000 1.077 358 L CA 1.786 56.538 54.840 -0.148 0.000 0.747 358 L CB -1.035 40.911 42.059 -0.187 0.000 0.896 358 L HN 0.256 nan 8.230 nan 0.000 0.432 359 Y N 0.343 120.424 120.300 -0.365 0.000 2.163 359 Y HA -0.148 4.402 4.550 -0.000 0.000 0.288 359 Y C 2.434 178.236 175.900 -0.164 0.000 1.136 359 Y CA 1.581 59.488 58.100 -0.322 0.000 1.147 359 Y CB -0.807 37.411 38.460 -0.404 0.000 0.987 359 Y HN 0.239 nan 8.280 nan 0.000 0.509 360 A N -0.587 122.139 122.820 -0.156 0.000 1.908 360 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 360 A C 2.430 179.921 177.584 -0.156 0.000 1.181 360 A CA 2.176 54.105 52.037 -0.180 0.000 0.627 360 A CB -1.392 17.568 19.000 -0.067 0.000 0.818 360 A HN 0.333 nan 8.150 nan 0.000 0.445 361 V N -0.002 119.844 119.914 -0.114 0.000 2.287 361 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 361 V C 2.548 178.605 176.094 -0.062 0.000 1.053 361 V CA 2.282 64.538 62.300 -0.073 0.000 1.027 361 V CB -0.698 31.078 31.823 -0.078 0.000 0.646 361 V HN 0.604 nan 8.190 nan 0.000 0.447 362 E N -0.187 119.942 120.200 -0.118 0.000 2.038 362 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 362 E C 2.279 178.846 176.600 -0.055 0.000 1.000 362 E CA 1.525 57.875 56.400 -0.084 0.000 0.803 362 E CB -0.212 29.423 29.700 -0.109 0.000 0.750 362 E HN 0.512 nan 8.360 nan 0.000 0.448 363 L N 0.527 121.613 121.223 -0.229 0.000 1.990 363 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 363 L C 2.746 179.604 176.870 -0.020 0.000 1.072 363 L CA 1.819 56.540 54.840 -0.198 0.000 0.755 363 L CB -0.590 41.251 42.059 -0.364 0.000 0.889 363 L HN 0.218 nan 8.230 nan 0.000 0.432 364 E N -0.671 119.516 120.200 -0.022 0.000 2.072 364 E HA -0.290 4.060 4.350 -0.000 0.000 0.191 364 E C 2.270 178.907 176.600 0.062 0.000 0.985 364 E CA 1.129 57.542 56.400 0.021 0.000 0.801 364 E CB -0.216 29.486 29.700 0.003 0.000 0.750 364 E HN 0.460 nan 8.360 nan 0.000 0.452 365 H N -0.611 118.451 119.070 -0.013 0.000 2.319 365 H HA -0.242 4.314 4.556 -0.000 0.000 0.297 365 H C 1.978 177.318 175.328 0.019 0.000 1.097 365 H CA 2.133 58.178 56.048 -0.005 0.000 1.285 365 H CB -0.355 29.402 29.762 -0.009 0.000 1.368 365 H HN 0.409 nan 8.280 nan 0.000 0.495 366 Y N 1.423 121.720 120.300 -0.006 0.000 2.145 366 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 366 Y C 2.850 178.697 175.900 -0.090 0.000 1.145 366 Y CA 2.103 60.168 58.100 -0.059 0.000 1.148 366 Y CB -0.333 38.113 38.460 -0.024 0.000 0.981 366 Y HN 0.312 nan 8.280 nan 0.000 0.507 367 E N 0.385 120.654 120.200 0.114 0.000 2.058 367 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 367 E C 2.082 178.618 176.600 -0.107 0.000 0.997 367 E CA 1.714 58.127 56.400 0.023 0.000 0.801 367 E CB -0.113 29.634 29.700 0.077 0.000 0.746 367 E HN 0.508 nan 8.360 nan 0.000 0.450 368 K N 0.112 120.443 120.400 -0.115 0.000 2.103 368 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 368 K C 2.294 178.772 176.600 -0.204 0.000 1.048 368 K CA 1.115 57.319 56.287 -0.137 0.000 0.930 368 K CB -0.094 32.331 32.500 -0.125 0.000 0.716 368 K HN 0.249 nan 8.250 nan 0.000 0.444 369 L N 0.670 121.706 121.223 -0.312 0.000 2.072 369 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 369 L C 1.779 178.463 176.870 -0.310 0.000 1.079 369 L CA 1.034 55.678 54.840 -0.327 0.000 0.752 369 L CB -0.046 41.768 42.059 -0.408 0.000 0.906 369 L HN 0.138 nan 8.230 nan 0.000 0.436 370 E N -1.017 118.932 120.200 -0.417 0.000 2.498 370 E HA 0.152 4.502 4.350 -0.000 0.000 0.203 370 E C 1.462 177.938 176.600 -0.206 0.000 1.013 370 E CA 0.751 56.921 56.400 -0.383 0.000 0.927 370 E CB 1.141 30.411 29.700 -0.718 0.000 1.012 370 E HN 0.420 nan 8.360 nan 0.000 0.482 371 G N 1.143 109.851 108.800 -0.154 0.000 2.336 371 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.233 371 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.233 371 G C 0.527 175.416 174.900 -0.019 0.000 1.053 371 G CA 0.435 45.493 45.100 -0.070 0.000 0.625 371 G HN 0.320 nan 8.290 nan 0.000 0.511 372 V N -2.524 117.391 119.914 0.002 0.000 3.074 372 V HA 0.916 5.035 4.120 -0.000 0.000 0.314 372 V C -2.684 173.514 176.094 0.173 0.000 1.117 372 V CA -2.559 59.791 62.300 0.084 0.000 1.014 372 V CB 1.915 33.802 31.823 0.106 0.000 1.057 372 V HN 0.096 nan 8.190 nan 0.000 0.438 373 P HA 0.398 nan 4.420 nan 0.000 0.274 373 P C -0.364 176.995 177.300 0.099 0.000 1.237 373 P CA -0.409 62.781 63.100 0.150 0.000 0.793 373 P CB 0.442 32.186 31.700 0.073 0.000 0.977 374 L N 0.756 121.921 121.223 -0.097 0.000 2.467 374 L HA 0.146 4.486 4.340 -0.000 0.000 0.270 374 L C 1.410 178.169 176.870 -0.184 0.000 1.205 374 L CA -0.067 54.594 54.840 -0.298 0.000 0.828 374 L CB -0.133 41.631 42.059 -0.492 0.000 1.101 374 L HN 0.488 nan 8.230 nan 0.000 0.479 375 T N -1.490 112.962 114.554 -0.171 0.000 2.802 375 T HA -0.032 4.318 4.350 -0.000 0.000 0.305 375 T C 0.935 175.569 174.700 -0.110 0.000 1.053 375 T CA -0.183 61.825 62.100 -0.154 0.000 1.058 375 T CB 0.409 69.228 68.868 -0.081 0.000 0.988 375 T HN 0.431 nan 8.240 nan 0.000 0.539 376 F N 1.808 121.648 119.950 -0.182 0.000 2.095 376 F HA -0.003 4.524 4.527 0.000 0.000 0.298 376 F C 2.693 178.410 175.800 -0.137 0.000 1.104 376 F CA 1.922 59.843 58.000 -0.131 0.000 1.232 376 F CB -1.160 37.774 39.000 -0.110 0.000 0.987 376 F HN 0.798 nan 8.300 nan 0.000 0.475 377 A N 0.393 123.160 122.820 -0.088 0.000 1.884 377 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 377 A C 2.557 179.956 177.584 -0.309 0.000 1.197 377 A CA 2.261 54.167 52.037 -0.218 0.000 0.637 377 A CB -1.890 17.045 19.000 -0.108 0.000 0.827 377 A HN 0.544 nan 8.150 nan 0.000 0.450 378 G N -0.471 108.181 108.800 -0.246 0.000 2.491 378 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 378 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 378 G C 1.658 176.380 174.900 -0.297 0.000 1.180 378 G CA 1.306 46.245 45.100 -0.268 0.000 0.774 378 G HN 0.625 nan 8.290 nan 0.000 0.562 379 K N -0.099 120.102 120.400 -0.332 0.000 2.074 379 K HA -0.036 4.284 4.320 -0.000 0.000 0.209 379 K C 2.475 178.936 176.600 -0.232 0.000 1.048 379 K CA 1.199 57.324 56.287 -0.271 0.000 0.926 379 K CB -0.270 32.028 32.500 -0.336 0.000 0.713 379 K HN 0.363 nan 8.250 nan 0.000 0.444 380 I N 1.172 121.457 120.570 -0.474 0.000 2.252 380 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 380 I C 2.267 178.168 176.117 -0.360 0.000 1.102 380 I CA 0.860 61.887 61.300 -0.454 0.000 1.385 380 I CB -0.356 37.224 38.000 -0.701 0.000 1.064 380 I HN 0.205 nan 8.210 nan 0.000 0.414 381 N N 1.265 119.737 118.700 -0.380 0.000 2.011 381 N HA -0.226 4.514 4.740 -0.000 0.000 0.199 381 N C 1.934 177.380 175.510 -0.106 0.000 1.047 381 N CA 1.700 54.596 53.050 -0.255 0.000 0.863 381 N CB -0.085 38.281 38.487 -0.202 0.000 1.056 381 N HN 0.053 nan 8.380 nan 0.000 0.427 382 R N 0.628 121.084 120.500 -0.072 0.000 2.117 382 R HA -0.104 4.236 4.340 -0.000 0.000 0.243 382 R C 2.229 178.568 176.300 0.065 0.000 1.143 382 R CA 0.567 56.672 56.100 0.008 0.000 0.968 382 R CB -1.418 28.889 30.300 0.012 0.000 0.863 382 R HN 0.414 nan 8.270 nan 0.000 0.444 383 L N 0.371 121.641 121.223 0.079 0.000 1.989 383 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 383 L C 2.295 179.144 176.870 -0.035 0.000 1.071 383 L CA 1.846 56.622 54.840 -0.107 0.000 0.749 383 L CB -0.562 41.375 42.059 -0.204 0.000 0.890 383 L HN 0.207 nan 8.230 nan 0.000 0.431 384 A N 0.117 123.008 122.820 0.117 0.000 1.883 384 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 384 A C 2.089 179.749 177.584 0.127 0.000 1.186 384 A CA 1.876 54.080 52.037 0.278 0.000 0.624 384 A CB -0.771 18.415 19.000 0.310 0.000 0.822 384 A HN 0.482 nan 8.150 nan 0.000 0.444 385 I N -0.876 119.736 120.570 0.071 0.000 2.163 385 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 385 I C 2.743 178.879 176.117 0.032 0.000 1.085 385 I CA 2.102 63.432 61.300 0.051 0.000 1.347 385 I CB -0.268 37.749 38.000 0.030 0.000 1.044 385 I HN 0.539 nan 8.210 nan 0.000 0.408 386 M N 0.358 119.966 119.600 0.013 0.000 2.108 386 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 386 M C 2.282 178.606 176.300 0.040 0.000 1.066 386 M CA 1.892 57.196 55.300 0.006 0.000 1.107 386 M CB -0.058 32.514 32.600 -0.047 0.000 1.356 386 M HN 0.030 nan 8.290 nan 0.000 0.406 387 V N 0.774 120.682 119.914 -0.011 0.000 2.261 387 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 387 V C 2.387 178.466 176.094 -0.025 0.000 1.047 387 V CA 2.217 64.463 62.300 -0.090 0.000 1.015 387 V CB -0.818 30.748 31.823 -0.428 0.000 0.642 387 V HN 0.517 nan 8.190 nan 0.000 0.446 388 R N -0.004 120.510 120.500 0.024 0.000 2.127 388 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 388 R C 2.413 178.731 176.300 0.030 0.000 1.134 388 R CA 1.322 57.449 56.100 0.045 0.000 0.975 388 R CB -0.785 29.560 30.300 0.075 0.000 0.865 388 R HN 0.619 nan 8.270 nan 0.000 0.447 389 G N 1.017 109.834 108.800 0.028 0.000 2.422 389 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 389 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 389 G C 1.166 176.078 174.900 0.020 0.000 1.146 389 G CA 0.695 45.809 45.100 0.023 0.000 0.769 389 G HN 0.266 nan 8.290 nan 0.000 0.547 390 N N -0.156 118.557 118.700 0.023 0.000 2.424 390 N HA 0.147 4.887 4.740 -0.000 0.000 0.178 390 N C 1.109 176.620 175.510 0.002 0.000 1.060 390 N CA 0.007 53.068 53.050 0.019 0.000 0.901 390 N CB 0.180 38.689 38.487 0.037 0.000 0.979 390 N HN 0.279 nan 8.380 nan 0.000 0.451 400 A N 1.615 124.372 122.820 -0.106 0.000 2.506 400 A HA 0.661 4.981 4.320 -0.000 0.000 0.320 400 A C -0.368 177.078 177.584 -0.228 0.000 1.424 400 A CA -0.169 51.776 52.037 -0.154 0.000 1.044 400 A CB 0.120 19.010 19.000 -0.183 0.000 1.140 400 A HN 0.232 nan 8.150 nan 0.000 0.538 401 L N 4.507 125.640 121.223 -0.150 0.000 2.257 401 L HA 0.432 4.772 4.340 -0.000 0.000 0.290 401 L C -2.186 174.615 176.870 -0.115 0.000 1.044 401 L CA -2.087 52.675 54.840 -0.130 0.000 0.810 401 L CB 0.634 42.689 42.059 -0.006 0.000 1.193 401 L HN 0.374 nan 8.230 nan 0.000 0.425 402 P HA 0.331 nan 4.420 nan 0.000 0.276 402 P C -0.776 176.607 177.300 0.138 0.000 1.252 402 P CA -0.570 62.455 63.100 -0.125 0.000 0.802 402 P CB 1.252 32.759 31.700 -0.322 0.000 1.035 403 L N 2.111 123.411 121.223 0.129 0.000 2.376 403 L HA 0.491 4.830 4.340 -0.000 0.000 0.275 403 L C -1.177 175.804 176.870 0.186 0.000 0.987 403 L CA -1.086 53.856 54.840 0.170 0.000 0.828 403 L CB 1.626 43.758 42.059 0.121 0.000 1.249 403 L HN 0.268 nan 8.230 nan 0.000 0.409 404 L N 4.863 126.219 121.223 0.221 0.000 2.322 404 L HA 0.798 5.138 4.340 -0.000 0.000 0.281 404 L C -0.477 176.536 176.870 0.238 0.000 1.014 404 L CA 0.042 55.020 54.840 0.229 0.000 0.815 404 L CB 1.633 43.833 42.059 0.235 0.000 1.247 404 L HN 0.647 nan 8.230 nan 0.000 0.421 405 A N 3.383 126.347 122.820 0.240 0.000 2.342 405 A HA 0.947 5.267 4.320 -0.000 0.000 0.323 405 A C -0.248 177.506 177.584 0.283 0.000 1.125 405 A CA 0.118 52.291 52.037 0.227 0.000 0.785 405 A CB 1.280 20.389 19.000 0.183 0.000 1.221 405 A HN 0.968 nan 8.150 nan 0.000 0.463 406 G N -0.550 108.408 108.800 0.263 0.000 2.684 406 G HA2 0.532 4.492 3.960 -0.000 0.000 0.290 406 G HA3 0.532 4.492 3.960 -0.000 0.000 0.290 406 G C -2.087 172.877 174.900 0.108 0.000 1.425 406 G CA -0.409 44.873 45.100 0.303 0.000 0.822 406 G HN 0.825 nan 8.290 nan 0.000 0.482 407 Y N 0.773 121.098 120.300 0.041 0.000 2.350 407 Y HA 0.522 5.072 4.550 -0.000 0.000 0.338 407 Y C -0.980 174.826 175.900 -0.157 0.000 0.961 407 Y CA -0.838 57.231 58.100 -0.051 0.000 1.100 407 Y CB 2.274 40.817 38.460 0.139 0.000 1.179 407 Y HN 0.455 nan 8.280 nan 0.000 0.454 408 D N 6.741 126.814 120.400 -0.546 0.000 2.411 408 D HA 0.138 4.778 4.640 -0.000 0.000 0.225 408 D C 1.246 177.364 176.300 -0.303 0.000 1.156 408 D CA -0.167 53.594 54.000 -0.399 0.000 0.874 408 D CB 0.483 41.008 40.800 -0.458 0.000 1.034 408 D HN 0.659 nan 8.370 nan 0.000 0.502 409 I N 1.364 121.847 120.570 -0.144 0.000 2.315 409 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 409 I C 0.978 177.162 176.117 0.111 0.000 1.117 409 I CA 0.817 62.113 61.300 -0.006 0.000 1.404 409 I CB -0.589 37.337 38.000 -0.123 0.000 1.071 409 I HN 0.267 nan 8.210 nan 0.000 0.419 410 H N 2.085 121.092 119.070 -0.105 0.000 2.567 410 H HA 0.347 4.903 4.556 -0.000 0.000 0.276 410 H C 1.054 176.333 175.328 -0.082 0.000 1.016 410 H CA -0.180 55.826 56.048 -0.070 0.000 1.186 410 H CB -0.677 29.059 29.762 -0.043 0.000 1.351 410 H HN 0.452 nan 8.280 nan 0.000 0.605 411 A N 0.515 123.325 122.820 -0.017 0.000 2.440 411 A HA 0.252 4.572 4.320 -0.000 0.000 0.251 411 A C 1.614 179.162 177.584 -0.061 0.000 1.089 411 A CA 0.242 52.232 52.037 -0.079 0.000 0.779 411 A CB 0.366 19.248 19.000 -0.196 0.000 1.022 411 A HN 0.458 nan 8.150 nan 0.000 0.492 412 S N 1.460 117.132 115.700 -0.047 0.000 2.359 412 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 412 S C 0.622 175.200 174.600 -0.036 0.000 1.035 412 S CA 1.438 59.617 58.200 -0.035 0.000 1.018 412 S CB -0.357 62.827 63.200 -0.027 0.000 0.876 412 S HN 0.796 nan 8.310 nan 0.000 0.448 413 D N 2.498 122.867 120.400 -0.052 0.000 2.373 413 D HA 0.415 5.055 4.640 -0.000 0.000 0.227 413 D C -2.190 174.068 176.300 -0.069 0.000 1.091 413 D CA -2.719 51.254 54.000 -0.045 0.000 0.840 413 D CB 1.608 42.383 40.800 -0.041 0.000 1.060 413 D HN -0.031 nan 8.370 nan 0.000 0.502 414 P HA -0.085 nan 4.420 nan 0.000 0.226 414 P C 1.202 178.517 177.300 0.025 0.000 1.153 414 P CA 0.628 63.737 63.100 0.015 0.000 0.777 414 P CB 0.403 32.163 31.700 0.099 0.000 0.794 415 Q N -0.184 119.617 119.800 0.002 0.000 2.079 415 Q HA -0.038 4.302 4.340 -0.000 0.000 0.200 415 Q C 1.334 177.307 176.000 -0.045 0.000 0.974 415 Q CA 1.677 57.483 55.803 0.005 0.000 0.840 415 Q CB -0.675 28.069 28.738 0.009 0.000 0.898 415 Q HN 0.338 nan 8.270 nan 0.000 0.430 416 S N -0.990 114.660 115.700 -0.083 0.000 2.484 416 S HA 0.560 5.030 4.470 -0.000 0.000 0.242 416 S C 0.831 175.301 174.600 -0.217 0.000 1.158 416 S CA 0.070 58.201 58.200 -0.115 0.000 1.162 416 S CB 0.791 63.947 63.200 -0.073 0.000 0.850 416 S HN 0.244 nan 8.310 nan 0.000 0.477 417 A N 0.972 123.581 122.820 -0.351 0.000 2.238 417 A HA 0.578 4.898 4.320 -0.000 0.000 0.210 417 A C 1.324 178.502 177.584 -0.676 0.000 1.179 417 A CA 0.124 51.774 52.037 -0.645 0.000 0.827 417 A CB -0.630 17.683 19.000 -1.146 0.000 0.856 417 A HN 0.702 nan 8.150 nan 0.000 0.488 418 G N 0.191 108.757 108.800 -0.391 0.000 2.491 418 G HA2 0.433 4.393 3.960 -0.000 0.000 0.238 418 G HA3 0.433 4.393 3.960 -0.000 0.000 0.238 418 G C -0.137 174.619 174.900 -0.240 0.000 1.277 418 G CA -0.279 44.682 45.100 -0.231 0.000 0.851 418 G HN 0.256 nan 8.290 nan 0.000 0.573 419 R N 0.942 121.320 120.500 -0.204 0.000 2.621 419 R HA 0.462 4.802 4.340 -0.000 0.000 0.284 419 R C -0.971 175.341 176.300 0.019 0.000 0.998 419 R CA -0.695 55.294 56.100 -0.185 0.000 0.895 419 R CB 2.205 32.153 30.300 -0.585 0.000 1.195 419 R HN 0.479 nan 8.270 nan 0.000 0.450 420 I N 2.165 122.775 120.570 0.066 0.000 2.499 420 I HA 0.430 4.600 4.170 -0.000 0.000 0.288 420 I C -0.602 175.592 176.117 0.129 0.000 1.048 420 I CA -1.119 60.249 61.300 0.113 0.000 1.062 420 I CB 2.507 40.549 38.000 0.070 0.000 1.238 420 I HN 0.091 nan 8.210 nan 0.000 0.426 421 V N 4.667 124.675 119.914 0.157 0.000 2.531 421 V HA 0.517 4.637 4.120 -0.000 0.000 0.301 421 V C -0.063 176.072 176.094 0.069 0.000 1.034 421 V CA -0.436 61.927 62.300 0.104 0.000 0.865 421 V CB 1.994 33.886 31.823 0.115 0.000 0.995 421 V HN 0.900 nan 8.190 nan 0.000 0.424 422 S N 3.759 119.442 115.700 -0.028 0.000 2.677 422 S HA 0.893 5.363 4.470 -0.000 0.000 0.304 422 S C -1.152 173.353 174.600 -0.159 0.000 1.108 422 S CA -0.675 57.544 58.200 0.032 0.000 0.944 422 S CB 2.031 65.255 63.200 0.040 0.000 1.127 422 S HN 0.282 nan 8.310 nan 0.000 0.511 423 F N 1.215 121.187 119.950 0.035 0.000 2.520 423 F HA 0.456 4.983 4.527 -0.000 0.000 0.322 423 F C 0.228 176.027 175.800 -0.002 0.000 1.103 423 F CA -0.787 57.233 58.000 0.032 0.000 0.926 423 F CB 1.634 40.647 39.000 0.022 0.000 1.154 423 F HN 0.772 nan 8.300 nan 0.000 0.453 424 D N 1.225 121.701 120.400 0.127 0.000 2.423 424 D HA 0.383 5.023 4.640 -0.000 0.000 0.255 424 D C 1.139 177.481 176.300 0.070 0.000 1.174 424 D CA -0.333 53.701 54.000 0.056 0.000 1.008 424 D CB 0.511 41.307 40.800 -0.007 0.000 1.101 424 D HN 0.552 nan 8.370 nan 0.000 0.516 425 A N 0.245 123.083 122.820 0.030 0.000 1.958 425 A HA -0.070 4.250 4.320 -0.000 0.000 0.221 425 A C 2.003 179.604 177.584 0.028 0.000 1.178 425 A CA 2.504 54.553 52.037 0.021 0.000 0.642 425 A CB -1.221 17.781 19.000 0.005 0.000 0.816 425 A HN 0.774 nan 8.150 nan 0.000 0.453 426 A N -2.217 120.624 122.820 0.035 0.000 2.379 426 A HA 0.461 4.781 4.320 -0.000 0.000 0.236 426 A C 1.568 179.197 177.584 0.074 0.000 1.272 426 A CA 0.989 53.048 52.037 0.038 0.000 0.886 426 A CB -0.859 18.154 19.000 0.020 0.000 0.962 426 A HN 1.978 nan 8.150 nan 0.000 0.504 427 G N -1.332 107.543 108.800 0.126 0.000 2.137 427 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.237 427 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.237 427 G C 0.548 175.652 174.900 0.339 0.000 1.002 427 G CA 0.101 45.334 45.100 0.222 0.000 0.702 427 G HN 1.389 nan 8.290 nan 0.000 0.515 428 G N 0.261 109.187 108.800 0.210 0.000 2.338 428 G HA2 0.554 4.514 3.960 -0.000 0.000 0.298 428 G HA3 0.554 4.514 3.960 -0.000 0.000 0.298 428 G C 0.720 175.598 174.900 -0.036 0.000 1.140 428 G CA -0.202 44.948 45.100 0.083 0.000 0.860 428 G HN 0.842 nan 8.290 nan 0.000 0.470 429 W N 1.524 122.669 121.300 -0.259 0.000 2.183 429 W HA 0.545 5.205 4.660 -0.000 0.000 0.348 429 W C -0.614 175.663 176.519 -0.404 0.000 1.257 429 W CA -1.210 55.700 57.345 -0.724 0.000 1.324 429 W CB 0.474 29.509 29.460 -0.709 0.000 1.144 429 W HN 0.475 nan 8.180 nan 0.000 0.622 430 N N 1.168 119.743 118.700 -0.209 0.000 2.537 430 N HA 0.305 5.045 4.740 -0.000 0.000 0.281 430 N C -1.515 173.994 175.510 -0.002 0.000 1.097 430 N CA -0.602 52.330 53.050 -0.198 0.000 0.964 430 N CB 1.820 40.184 38.487 -0.205 0.000 1.588 430 N HN 0.313 nan 8.380 nan 0.000 0.511 431 I N 2.095 122.702 120.570 0.062 0.000 2.395 431 I HA 0.190 4.360 4.170 -0.000 0.000 0.289 431 I C -0.022 176.098 176.117 0.005 0.000 1.023 431 I CA -0.471 60.889 61.300 0.101 0.000 1.350 431 I CB 1.208 39.318 38.000 0.183 0.000 1.409 431 I HN 0.384 nan 8.210 nan 0.000 0.507 432 E N 6.013 126.211 120.200 -0.003 0.000 2.152 432 E HA 0.168 4.518 4.350 -0.000 0.000 0.285 432 E C -0.032 176.527 176.600 -0.067 0.000 1.043 432 E CA 0.018 56.383 56.400 -0.059 0.000 0.839 432 E CB 1.055 30.715 29.700 -0.066 0.000 1.069 432 E HN 0.516 nan 8.360 nan 0.000 0.399 433 E N 1.572 121.720 120.200 -0.088 0.000 2.498 433 E HA 0.039 4.389 4.350 -0.000 0.000 0.203 433 E C 0.696 177.233 176.600 -0.105 0.000 1.013 433 E CA 0.020 56.377 56.400 -0.073 0.000 0.927 433 E CB 0.521 30.190 29.700 -0.053 0.000 1.012 433 E HN 0.400 nan 8.360 nan 0.000 0.482 434 E N -0.132 119.952 120.200 -0.193 0.000 2.435 434 E HA 0.002 4.352 4.350 -0.000 0.000 0.195 434 E C 1.163 177.532 176.600 -0.385 0.000 1.029 434 E CA 0.518 56.736 56.400 -0.303 0.000 0.865 434 E CB 0.458 29.872 29.700 -0.476 0.000 0.833 434 E HN 0.382 nan 8.360 nan 0.000 0.510 435 G N 0.813 109.450 108.800 -0.271 0.000 2.258 435 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.233 435 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.233 435 G C 0.030 174.784 174.900 -0.244 0.000 1.006 435 G CA 0.544 45.536 45.100 -0.180 0.000 0.620 435 G HN 0.340 nan 8.290 nan 0.000 0.511 436 Y N -1.437 118.666 120.300 -0.328 0.000 2.669 436 Y HA 0.907 5.457 4.550 -0.000 0.000 0.335 436 Y C -0.410 175.419 175.900 -0.117 0.000 1.116 436 Y CA -1.132 56.831 58.100 -0.228 0.000 1.081 436 Y CB 1.286 39.552 38.460 -0.323 0.000 1.297 436 Y HN 0.453 nan 8.280 nan 0.000 0.484 437 Q N 1.042 120.950 119.800 0.180 0.000 2.647 437 Q HA 0.802 5.142 4.340 -0.000 0.000 0.283 437 Q C -2.173 173.901 176.000 0.123 0.000 0.943 437 Q CA -0.180 55.688 55.803 0.108 0.000 0.813 437 Q CB 2.303 31.060 28.738 0.033 0.000 1.477 437 Q HN 1.377 nan 8.270 nan 0.000 0.393 438 A N 0.916 123.792 122.820 0.092 0.000 2.589 438 A HA 0.835 5.155 4.320 -0.000 0.000 0.296 438 A C -1.347 176.271 177.584 0.057 0.000 1.062 438 A CA 0.008 52.093 52.037 0.079 0.000 0.686 438 A CB 1.167 20.216 19.000 0.080 0.000 1.282 438 A HN 1.375 nan 8.150 nan 0.000 0.404 439 V N -1.023 118.923 119.914 0.054 0.000 3.102 439 V HA 1.038 5.158 4.120 -0.000 0.000 0.312 439 V C 0.404 176.519 176.094 0.036 0.000 1.135 439 V CA 0.012 62.336 62.300 0.040 0.000 1.022 439 V CB 0.945 32.794 31.823 0.043 0.000 1.056 439 V HN 2.970 nan 8.190 nan 0.000 0.436 440 G N 1.755 110.569 108.800 0.025 0.000 2.655 440 G HA2 0.029 3.989 3.960 -0.000 0.000 0.680 440 G HA3 0.029 3.989 3.960 -0.000 0.000 0.680 440 G C 0.608 175.528 174.900 0.032 0.000 1.302 440 G CA 0.423 45.538 45.100 0.026 0.000 0.872 440 G HN 2.326 nan 8.290 nan 0.000 0.540 441 S N -1.087 114.638 115.700 0.042 0.000 2.370 441 S HA 0.068 4.538 4.470 -0.000 0.000 0.226 441 S C 2.358 177.029 174.600 0.118 0.000 1.033 441 S CA 2.131 60.368 58.200 0.061 0.000 1.011 441 S CB -0.412 62.824 63.200 0.061 0.000 0.852 441 S HN 2.218 nan 8.310 nan 0.000 0.457 442 G N 1.251 110.140 108.800 0.147 0.000 3.088 442 G HA2 0.152 4.112 3.960 -0.000 0.000 0.212 442 G HA3 0.152 4.112 3.960 -0.000 0.000 0.212 442 G C 1.373 176.386 174.900 0.189 0.000 1.173 442 G CA 0.489 45.760 45.100 0.284 0.000 0.779 442 G HN 0.699 nan 8.290 nan 0.000 0.540 443 S N 0.292 116.032 115.700 0.067 0.000 2.400 443 S HA -0.081 4.389 4.470 -0.000 0.000 0.232 443 S C 2.190 176.774 174.600 -0.026 0.000 1.025 443 S CA 0.608 58.825 58.200 0.030 0.000 0.993 443 S CB -0.279 62.928 63.200 0.012 0.000 0.808 443 S HN 0.244 nan 8.310 nan 0.000 0.478 444 L N -0.469 120.651 121.223 -0.173 0.000 2.027 444 L HA -0.004 4.336 4.340 -0.000 0.000 0.206 444 L C 2.569 179.282 176.870 -0.260 0.000 1.074 444 L CA 1.694 56.354 54.840 -0.301 0.000 0.745 444 L CB -0.861 40.873 42.059 -0.541 0.000 0.898 444 L HN 0.326 nan 8.230 nan 0.000 0.433 445 F N 0.222 120.178 119.950 0.009 0.000 2.134 445 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 445 F C 2.683 178.485 175.800 0.003 0.000 1.097 445 F CA 1.083 59.086 58.000 0.005 0.000 1.264 445 F CB -1.160 37.838 39.000 -0.002 0.000 1.001 445 F HN 0.032 nan 8.300 nan 0.000 0.479 446 A N 0.200 123.132 122.820 0.186 0.000 1.877 446 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 446 A C 2.257 179.858 177.584 0.029 0.000 1.186 446 A CA 1.766 53.863 52.037 0.101 0.000 0.620 446 A CB -0.728 18.327 19.000 0.092 0.000 0.822 446 A HN 0.319 nan 8.150 nan 0.000 0.443 447 K N -0.248 120.174 120.400 0.037 0.000 2.097 447 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 447 K C 2.345 178.943 176.600 -0.004 0.000 1.049 447 K CA 1.498 57.814 56.287 0.049 0.000 0.933 447 K CB -0.171 32.411 32.500 0.137 0.000 0.717 447 K HN 0.433 nan 8.250 nan 0.000 0.442 448 S N 0.165 115.875 115.700 0.016 0.000 2.402 448 S HA -0.122 4.348 4.470 -0.000 0.000 0.229 448 S C 1.948 176.549 174.600 0.002 0.000 1.021 448 S CA 1.272 59.485 58.200 0.021 0.000 0.974 448 S CB -0.102 63.118 63.200 0.035 0.000 0.800 448 S HN 0.339 nan 8.310 nan 0.000 0.484 449 S N 1.327 117.030 115.700 0.005 0.000 2.368 449 S HA 0.003 4.473 4.470 -0.000 0.000 0.224 449 S C 1.921 176.469 174.600 -0.086 0.000 1.029 449 S CA 0.957 59.156 58.200 -0.003 0.000 0.988 449 S CB -0.315 62.909 63.200 0.039 0.000 0.838 449 S HN 0.436 nan 8.310 nan 0.000 0.462 450 M N 0.949 120.418 119.600 -0.217 0.000 2.159 450 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 450 M C 2.346 178.364 176.300 -0.469 0.000 1.063 450 M CA 1.523 56.561 55.300 -0.438 0.000 1.110 450 M CB -0.393 31.704 32.600 -0.838 0.000 1.374 450 M HN 0.330 nan 8.290 nan 0.000 0.411 451 K N 0.602 120.773 120.400 -0.382 0.000 2.089 451 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 451 K C 1.849 178.469 176.600 0.032 0.000 1.048 451 K CA 1.404 57.664 56.287 -0.045 0.000 0.926 451 K CB 0.125 32.670 32.500 0.075 0.000 0.714 451 K HN 0.159 nan 8.250 nan 0.000 0.448 452 K N 0.092 120.494 120.400 0.004 0.000 2.243 452 K HA -0.000 4.320 4.320 -0.000 0.000 0.201 452 K C 1.939 178.561 176.600 0.037 0.000 1.051 452 K CA 0.742 57.048 56.287 0.031 0.000 0.970 452 K CB 0.209 32.724 32.500 0.024 0.000 0.755 452 K HN 0.272 nan 8.250 nan 0.000 0.465 453 L N -0.670 120.567 121.223 0.023 0.000 2.554 453 L HA 0.047 4.387 4.340 -0.000 0.000 0.225 453 L C 2.060 178.983 176.870 0.088 0.000 1.104 453 L CA 0.051 54.913 54.840 0.037 0.000 0.866 453 L CB -0.212 41.858 42.059 0.018 0.000 1.047 453 L HN -0.006 nan 8.230 nan 0.000 0.468 454 Y N 1.781 122.054 120.300 -0.045 0.000 2.224 454 Y HA -0.292 4.258 4.550 0.000 0.000 0.289 454 Y C 2.867 178.795 175.900 0.047 0.000 1.146 454 Y CA 1.206 59.312 58.100 0.010 0.000 1.182 454 Y CB -0.336 38.165 38.460 0.069 0.000 0.983 454 Y HN 0.283 nan 8.280 nan 0.000 0.524 455 S N -0.328 115.392 115.700 0.033 0.000 2.407 455 S HA -0.338 4.132 4.470 -0.000 0.000 0.235 455 S C 1.607 176.155 174.600 -0.087 0.000 1.036 455 S CA 1.816 59.989 58.200 -0.045 0.000 1.013 455 S CB -0.759 62.450 63.200 0.014 0.000 0.820 455 S HN 0.703 nan 8.310 nan 0.000 0.476 456 Q N 0.553 120.317 119.800 -0.059 0.000 2.444 456 Q HA 0.246 4.586 4.340 -0.000 0.000 0.206 456 Q C -0.470 175.487 176.000 -0.073 0.000 0.948 456 Q CA 0.049 55.821 55.803 -0.052 0.000 0.946 456 Q CB 0.097 28.821 28.738 -0.023 0.000 1.027 456 Q HN 0.394 nan 8.270 nan 0.000 0.513 457 V N 1.602 121.433 119.914 -0.138 0.000 2.385 457 V HA 0.063 4.183 4.120 -0.000 0.000 0.269 457 V C 0.954 176.987 176.094 -0.101 0.000 1.043 457 V CA 0.525 62.754 62.300 -0.118 0.000 0.906 457 V CB 1.080 32.821 31.823 -0.138 0.000 0.995 457 V HN 0.372 nan 8.190 nan 0.000 0.467 458 T N -0.560 113.967 114.554 -0.044 0.000 2.966 458 T HA 0.218 4.568 4.350 -0.000 0.000 0.254 458 T C 0.176 174.889 174.700 0.022 0.000 0.961 458 T CA 0.141 62.232 62.100 -0.015 0.000 0.915 458 T CB 0.468 69.322 68.868 -0.024 0.000 1.186 458 T HN 0.645 nan 8.240 nan 0.000 0.505 459 D N -0.105 120.278 120.400 -0.027 0.000 2.744 459 D HA 0.444 5.084 4.640 -0.000 0.000 0.304 459 D C 1.366 177.407 176.300 -0.432 0.000 1.179 459 D CA -0.257 53.695 54.000 -0.079 0.000 1.024 459 D CB 0.719 41.471 40.800 -0.078 0.000 1.453 459 D HN 0.036 nan 8.370 nan 0.000 0.529 460 G N -0.725 107.602 108.800 -0.789 0.000 2.443 460 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 460 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 460 G C 0.977 175.561 174.900 -0.527 0.000 1.131 460 G CA 0.717 45.044 45.100 -1.288 0.000 0.775 460 G HN 0.540 nan 8.290 nan 0.000 0.547 461 D N 0.770 120.992 120.400 -0.297 0.000 2.123 461 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 461 D C 2.925 179.145 176.300 -0.133 0.000 0.976 461 D CA 1.457 55.355 54.000 -0.170 0.000 0.831 461 D CB 0.025 40.757 40.800 -0.114 0.000 0.974 461 D HN 0.405 nan 8.370 nan 0.000 0.469 462 S N -0.257 115.368 115.700 -0.125 0.000 2.383 462 S HA -0.046 4.424 4.470 -0.000 0.000 0.227 462 S C 2.299 176.867 174.600 -0.053 0.000 1.026 462 S CA 1.288 59.444 58.200 -0.074 0.000 0.981 462 S CB -0.882 62.283 63.200 -0.059 0.000 0.818 462 S HN 0.222 nan 8.310 nan 0.000 0.472 463 G N 2.153 110.903 108.800 -0.083 0.000 2.469 463 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.219 463 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.219 463 G C 1.397 176.311 174.900 0.023 0.000 1.150 463 G CA 0.946 46.055 45.100 0.015 0.000 0.763 463 G HN 0.445 nan 8.290 nan 0.000 0.561 464 L N -0.039 121.156 121.223 -0.046 0.000 2.046 464 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 464 L C 2.947 179.819 176.870 0.003 0.000 1.077 464 L CA 1.576 56.408 54.840 -0.013 0.000 0.747 464 L CB -0.375 41.657 42.059 -0.047 0.000 0.896 464 L HN 0.281 nan 8.230 nan 0.000 0.432 465 R N -0.676 119.816 120.500 -0.014 0.000 2.070 465 R HA -0.155 4.185 4.340 -0.000 0.000 0.233 465 R C 2.180 178.488 176.300 0.013 0.000 1.137 465 R CA 1.769 57.864 56.100 -0.008 0.000 0.945 465 R CB -0.246 30.040 30.300 -0.024 0.000 0.845 465 R HN 0.210 nan 8.270 nan 0.000 0.430 466 V N 1.297 121.225 119.914 0.024 0.000 2.282 466 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 466 V C 2.535 178.660 176.094 0.052 0.000 1.057 466 V CA 2.092 64.418 62.300 0.042 0.000 1.032 466 V CB -0.864 31.004 31.823 0.075 0.000 0.645 466 V HN 0.575 nan 8.190 nan 0.000 0.447 467 A N -0.478 122.383 122.820 0.068 0.000 1.883 467 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 467 A C 2.389 180.016 177.584 0.072 0.000 1.186 467 A CA 2.293 54.374 52.037 0.075 0.000 0.624 467 A CB -0.773 18.280 19.000 0.089 0.000 0.822 467 A HN 0.350 nan 8.150 nan 0.000 0.444 468 V N -0.214 119.740 119.914 0.066 0.000 2.407 468 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 468 V C 2.502 178.658 176.094 0.102 0.000 1.055 468 V CA 2.341 64.691 62.300 0.082 0.000 1.049 468 V CB -0.671 31.193 31.823 0.068 0.000 0.662 468 V HN 0.772 nan 8.190 nan 0.000 0.455 469 E N 0.179 120.420 120.200 0.068 0.000 2.077 469 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 469 E C 2.254 178.931 176.600 0.127 0.000 0.989 469 E CA 1.344 57.791 56.400 0.077 0.000 0.800 469 E CB -0.282 29.433 29.700 0.025 0.000 0.746 469 E HN 0.565 nan 8.360 nan 0.000 0.452 470 A N 0.822 123.693 122.820 0.085 0.000 1.908 470 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 470 A C 2.171 179.816 177.584 0.101 0.000 1.181 470 A CA 1.182 53.264 52.037 0.076 0.000 0.627 470 A CB -0.644 18.377 19.000 0.035 0.000 0.818 470 A HN 0.332 nan 8.150 nan 0.000 0.445 471 L N -2.296 118.991 121.223 0.107 0.000 2.217 471 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 471 L C 2.497 179.430 176.870 0.105 0.000 1.107 471 L CA 1.285 56.184 54.840 0.097 0.000 0.783 471 L CB -0.452 41.662 42.059 0.092 0.000 0.919 471 L HN 0.629 nan 8.230 nan 0.000 0.442 472 Y N 0.941 121.252 120.300 0.018 0.000 2.184 472 Y HA -0.245 4.305 4.550 0.000 0.000 0.290 472 Y C 2.314 178.206 175.900 -0.013 0.000 1.129 472 Y CA 1.596 59.698 58.100 0.003 0.000 1.144 472 Y CB 0.017 38.482 38.460 0.009 0.000 0.995 472 Y HN 0.169 nan 8.280 nan 0.000 0.513 473 D N 0.052 120.546 120.400 0.158 0.000 2.178 473 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 473 D C 2.195 178.467 176.300 -0.046 0.000 0.980 473 D CA 1.299 55.335 54.000 0.060 0.000 0.842 473 D CB -0.359 40.510 40.800 0.116 0.000 0.948 473 D HN 0.497 nan 8.370 nan 0.000 0.472 474 A N 0.937 123.763 122.820 0.010 0.000 1.898 474 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 474 A C 2.278 179.788 177.584 -0.123 0.000 1.181 474 A CA 1.845 53.898 52.037 0.026 0.000 0.620 474 A CB -0.495 18.564 19.000 0.098 0.000 0.819 474 A HN 0.222 nan 8.150 nan 0.000 0.442 475 A N -0.596 122.130 122.820 -0.157 0.000 2.066 475 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 475 A C 1.785 179.191 177.584 -0.296 0.000 1.157 475 A CA 1.790 53.703 52.037 -0.207 0.000 0.670 475 A CB -0.434 18.436 19.000 -0.216 0.000 0.804 475 A HN 0.450 nan 8.150 nan 0.000 0.453 476 D N -0.104 120.077 120.400 -0.365 0.000 2.183 476 D HA -0.083 4.557 4.640 -0.000 0.000 0.203 476 D C 0.810 176.902 176.300 -0.347 0.000 0.969 476 D CA 1.170 54.952 54.000 -0.364 0.000 0.842 476 D CB -0.003 40.600 40.800 -0.329 0.000 0.957 476 D HN 0.403 nan 8.370 nan 0.000 0.484 477 D N -0.703 119.391 120.400 -0.509 0.000 2.407 477 D HA 0.063 4.703 4.640 -0.000 0.000 0.208 477 D C -0.370 175.520 176.300 -0.684 0.000 1.083 477 D CA 0.032 53.585 54.000 -0.745 0.000 0.844 477 D CB 0.837 40.800 40.800 -1.394 0.000 0.967 477 D HN 0.200 nan 8.370 nan 0.000 0.506 478 D N -0.422 119.716 120.400 -0.436 0.000 2.649 478 D HA 0.130 4.770 4.640 -0.000 0.000 0.249 478 D C 0.920 177.152 176.300 -0.112 0.000 1.112 478 D CA -0.493 53.406 54.000 -0.169 0.000 0.850 478 D CB 1.620 42.425 40.800 0.008 0.000 1.399 478 D HN -0.207 nan 8.370 nan 0.000 0.503 479 S N 2.062 117.722 115.700 -0.068 0.000 2.528 479 S HA 0.123 4.593 4.470 -0.000 0.000 0.219 479 S C 1.657 176.233 174.600 -0.040 0.000 0.985 479 S CA 0.346 58.508 58.200 -0.062 0.000 0.914 479 S CB 0.298 63.469 63.200 -0.050 0.000 0.776 479 S HN 0.432 nan 8.310 nan 0.000 0.526 480 A N 1.098 123.906 122.820 -0.019 0.000 2.178 480 A HA 0.322 4.642 4.320 -0.000 0.000 0.211 480 A C 0.984 178.561 177.584 -0.010 0.000 1.157 480 A CA 0.331 52.363 52.037 -0.008 0.000 0.780 480 A CB -0.304 18.702 19.000 0.009 0.000 0.828 480 A HN 0.436 nan 8.150 nan 0.000 0.476 481 T N 0.579 115.121 114.554 -0.020 0.000 2.795 481 T HA 0.525 4.875 4.350 -0.000 0.000 0.282 481 T C 0.304 174.972 174.700 -0.053 0.000 0.980 481 T CA 0.040 62.126 62.100 -0.023 0.000 1.012 481 T CB 1.521 70.384 68.868 -0.009 0.000 0.936 481 T HN 0.319 nan 8.240 nan 0.000 0.457 482 G N 1.433 110.206 108.800 -0.046 0.000 2.377 482 G HA2 0.582 4.542 3.960 -0.000 0.000 0.299 482 G HA3 0.582 4.542 3.960 -0.000 0.000 0.299 482 G C 0.354 175.208 174.900 -0.077 0.000 1.150 482 G CA -0.638 44.423 45.100 -0.064 0.000 0.847 482 G HN 0.863 nan 8.290 nan 0.000 0.501 483 G N 0.722 109.456 108.800 -0.110 0.000 2.543 483 G HA2 0.583 4.543 3.960 -0.000 0.000 0.290 483 G HA3 0.583 4.543 3.960 -0.000 0.000 0.290 483 G C -2.525 172.318 174.900 -0.095 0.000 1.310 483 G CA -1.140 43.893 45.100 -0.112 0.000 1.025 483 G HN 0.509 nan 8.290 nan 0.000 0.502 484 P HA 0.155 nan 4.420 nan 0.000 0.270 484 P C -0.927 176.184 177.300 -0.315 0.000 1.242 484 P CA -0.076 62.879 63.100 -0.243 0.000 0.768 484 P CB 0.848 32.508 31.700 -0.066 0.000 0.820 485 D N 3.479 123.624 120.400 -0.424 0.000 2.365 485 D HA 0.084 4.724 4.640 -0.000 0.000 0.237 485 D C 0.945 177.032 176.300 -0.355 0.000 1.190 485 D CA -0.074 53.751 54.000 -0.292 0.000 0.867 485 D CB 0.566 41.241 40.800 -0.208 0.000 1.050 485 D HN 0.222 nan 8.370 nan 0.000 0.491 486 L N 3.165 124.267 121.223 -0.202 0.000 2.270 486 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 486 L C 2.249 179.098 176.870 -0.035 0.000 1.104 486 L CA 0.192 54.974 54.840 -0.097 0.000 0.804 486 L CB -0.049 42.008 42.059 -0.002 0.000 0.937 486 L HN 0.315 nan 8.230 nan 0.000 0.450 487 V N 0.087 119.974 119.914 -0.046 0.000 2.343 487 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 487 V C 2.403 178.487 176.094 -0.016 0.000 1.051 487 V CA 1.808 64.095 62.300 -0.021 0.000 1.036 487 V CB -0.553 31.255 31.823 -0.026 0.000 0.654 487 V HN 0.417 nan 8.190 nan 0.000 0.451 488 R N -0.604 119.872 120.500 -0.040 0.000 2.290 488 R HA 0.250 4.590 4.340 -0.000 0.000 0.197 488 R C 1.389 177.690 176.300 0.003 0.000 0.913 488 R CA 0.603 56.689 56.100 -0.022 0.000 1.040 488 R CB 0.407 30.685 30.300 -0.037 0.000 0.992 488 R HN 0.593 nan 8.270 nan 0.000 0.500 489 G N 2.031 110.826 108.800 -0.008 0.000 2.298 489 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.287 489 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.287 489 G C -0.134 174.856 174.900 0.150 0.000 1.075 489 G CA 0.020 45.209 45.100 0.148 0.000 0.960 489 G HN 0.232 nan 8.290 nan 0.000 0.502 490 I N -0.390 120.074 120.570 -0.177 0.000 2.406 490 I HA 0.674 4.844 4.170 -0.000 0.000 0.290 490 I C -0.144 175.778 176.117 -0.326 0.000 0.999 490 I CA -0.937 60.317 61.300 -0.076 0.000 1.124 490 I CB 1.198 39.153 38.000 -0.075 0.000 1.289 490 I HN -0.023 nan 8.210 nan 0.000 0.441 491 F N 5.406 125.363 119.950 0.011 0.000 2.631 491 F HA 0.614 5.141 4.527 0.000 0.000 0.328 491 F C -2.303 173.504 175.800 0.011 0.000 1.067 491 F CA -2.759 55.251 58.000 0.017 0.000 0.969 491 F CB 0.639 39.649 39.000 0.016 0.000 1.332 491 F HN 0.190 nan 8.300 nan 0.000 0.490 492 P HA 0.122 nan 4.420 nan 0.000 0.268 492 P C -0.445 176.911 177.300 0.095 0.000 1.208 492 P CA -0.225 62.941 63.100 0.111 0.000 0.777 492 P CB 0.274 32.037 31.700 0.106 0.000 0.875 493 T N -0.769 113.811 114.554 0.043 0.000 2.909 493 T HA 0.737 5.087 4.350 -0.000 0.000 0.286 493 T C -0.238 174.472 174.700 0.016 0.000 1.002 493 T CA -0.632 61.476 62.100 0.014 0.000 1.074 493 T CB 1.084 69.925 68.868 -0.043 0.000 0.984 493 T HN 0.483 nan 8.240 nan 0.000 0.495 494 A N 1.461 124.289 122.820 0.014 0.000 2.532 494 A HA 0.846 5.166 4.320 -0.000 0.000 0.290 494 A C -1.149 176.451 177.584 0.026 0.000 1.143 494 A CA -0.862 51.192 52.037 0.028 0.000 0.728 494 A CB 1.858 20.881 19.000 0.039 0.000 1.317 494 A HN 0.939 nan 8.150 nan 0.000 0.414 495 V N 0.791 120.735 119.914 0.050 0.000 2.851 495 V HA 0.487 4.607 4.120 -0.000 0.000 0.307 495 V C -1.085 175.064 176.094 0.091 0.000 1.129 495 V CA -0.206 62.130 62.300 0.059 0.000 0.932 495 V CB 1.899 33.761 31.823 0.066 0.000 1.024 495 V HN 0.754 nan 8.190 nan 0.000 0.426 496 I N 5.072 125.696 120.570 0.089 0.000 2.465 496 I HA 0.547 4.717 4.170 -0.000 0.000 0.291 496 I C -0.954 175.233 176.117 0.116 0.000 1.014 496 I CA -0.539 60.844 61.300 0.138 0.000 1.093 496 I CB 2.035 40.114 38.000 0.131 0.000 1.267 496 I HN 0.434 nan 8.210 nan 0.000 0.431 497 I N 5.971 126.629 120.570 0.147 0.000 2.433 497 I HA 0.412 4.582 4.170 -0.000 0.000 0.292 497 I C -0.759 175.385 176.117 0.044 0.000 1.001 497 I CA -0.468 60.887 61.300 0.093 0.000 1.119 497 I CB 1.670 39.767 38.000 0.163 0.000 1.289 497 I HN 0.570 nan 8.210 nan 0.000 0.438 498 D N 4.904 125.218 120.400 -0.143 0.000 2.798 498 D HA 0.353 4.993 4.640 -0.000 0.000 0.308 498 D C 0.578 176.395 176.300 -0.804 0.000 1.187 498 D CA -0.551 53.224 54.000 -0.375 0.000 1.033 498 D CB 1.367 42.116 40.800 -0.085 0.000 1.445 498 D HN 0.393 nan 8.370 nan 0.000 0.550 499 A N 0.020 122.413 122.820 -0.713 0.000 1.933 499 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 499 A C 1.523 179.064 177.584 -0.071 0.000 1.175 499 A CA 2.235 54.011 52.037 -0.434 0.000 0.628 499 A CB -0.895 18.037 19.000 -0.113 0.000 0.814 499 A HN 0.556 nan 8.150 nan 0.000 0.444 500 D N -1.206 119.140 120.400 -0.090 0.000 2.117 500 D HA 0.325 4.965 4.640 -0.000 0.000 0.197 500 D C 1.185 177.404 176.300 -0.136 0.000 0.987 500 D CA 1.781 55.751 54.000 -0.050 0.000 0.829 500 D CB -0.061 40.709 40.800 -0.050 0.000 0.961 500 D HN 0.687 nan 8.370 nan 0.000 0.460 501 G N -1.514 107.135 108.800 -0.250 0.000 2.369 501 G HA2 0.419 4.379 3.960 -0.000 0.000 0.293 501 G HA3 0.419 4.379 3.960 -0.000 0.000 0.293 501 G C -1.562 173.170 174.900 -0.279 0.000 1.301 501 G CA -0.387 44.413 45.100 -0.500 0.000 0.913 501 G HN 0.282 nan 8.290 nan 0.000 0.540 502 A N -0.691 121.975 122.820 -0.256 0.000 2.328 502 A HA 0.782 5.102 4.320 -0.000 0.000 0.284 502 A C 0.042 177.592 177.584 -0.057 0.000 1.160 502 A CA -0.166 51.818 52.037 -0.088 0.000 0.818 502 A CB 0.743 19.724 19.000 -0.031 0.000 1.087 502 A HN 1.839 nan 8.150 nan 0.000 0.504 503 V N 2.225 122.129 119.914 -0.016 0.000 2.925 503 V HA 0.318 4.438 4.120 -0.000 0.000 0.311 503 V C -0.620 175.481 176.094 0.011 0.000 1.104 503 V CA -1.119 61.176 62.300 -0.008 0.000 0.954 503 V CB 2.089 33.902 31.823 -0.015 0.000 1.022 503 V HN 0.876 nan 8.190 nan 0.000 0.427 504 D N 1.872 122.278 120.400 0.010 0.000 2.351 504 D HA 0.283 4.923 4.640 -0.000 0.000 0.251 504 D C -0.225 176.077 176.300 0.005 0.000 1.137 504 D CA 0.118 54.125 54.000 0.012 0.000 0.879 504 D CB 2.144 42.951 40.800 0.011 0.000 1.181 504 D HN 0.306 nan 8.370 nan 0.000 0.448 505 V N 4.947 124.864 119.914 0.006 0.000 2.508 505 V HA 0.125 4.245 4.120 -0.000 0.000 0.281 505 V C -1.855 174.231 176.094 -0.014 0.000 1.041 505 V CA -1.280 61.017 62.300 -0.004 0.000 1.016 505 V CB 0.658 32.480 31.823 -0.001 0.000 0.984 505 V HN 0.416 nan 8.190 nan 0.000 0.478 506 P HA 0.122 nan 4.420 nan 0.000 0.271 506 P C 0.747 178.015 177.300 -0.053 0.000 1.216 506 P CA -0.198 62.883 63.100 -0.032 0.000 0.771 506 P CB 0.619 32.297 31.700 -0.037 0.000 0.864 507 E N 1.190 121.359 120.200 -0.052 0.000 2.331 507 E HA -0.164 4.186 4.350 -0.000 0.000 0.199 507 E C 0.970 177.460 176.600 -0.184 0.000 1.008 507 E CA 0.999 57.343 56.400 -0.092 0.000 0.843 507 E CB 0.117 29.790 29.700 -0.045 0.000 0.761 507 E HN 0.407 nan 8.360 nan 0.000 0.507 508 S N 0.435 116.055 115.700 -0.134 0.000 2.335 508 S HA -0.171 4.299 4.470 -0.000 0.000 0.216 508 S C 1.844 176.342 174.600 -0.169 0.000 1.032 508 S CA 1.117 59.227 58.200 -0.150 0.000 1.000 508 S CB -0.341 62.803 63.200 -0.093 0.000 0.928 508 S HN 0.225 nan 8.310 nan 0.000 0.434 509 R N 1.045 121.473 120.500 -0.120 0.000 2.119 509 R HA -0.084 4.256 4.340 -0.000 0.000 0.246 509 R C 2.056 178.277 176.300 -0.130 0.000 1.146 509 R CA 1.524 57.560 56.100 -0.106 0.000 0.962 509 R CB -0.582 29.674 30.300 -0.074 0.000 0.863 509 R HN 0.433 nan 8.270 nan 0.000 0.442 510 I N -0.193 120.284 120.570 -0.155 0.000 2.394 510 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 510 I C 2.287 178.217 176.117 -0.311 0.000 1.136 510 I CA 1.106 62.314 61.300 -0.153 0.000 1.425 510 I CB -0.207 37.744 38.000 -0.081 0.000 1.079 510 I HN 0.300 nan 8.210 nan 0.000 0.425 511 A N -0.070 122.389 122.820 -0.602 0.000 1.968 511 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 511 A C 2.223 179.608 177.584 -0.332 0.000 1.169 511 A CA 1.336 52.795 52.037 -0.962 0.000 0.638 511 A CB -0.437 17.918 19.000 -1.076 0.000 0.812 511 A HN 0.410 nan 8.150 nan 0.000 0.446 512 E N -0.026 120.044 120.200 -0.218 0.000 2.012 512 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 512 E C 1.930 178.488 176.600 -0.071 0.000 1.007 512 E CA 1.402 57.735 56.400 -0.112 0.000 0.816 512 E CB -0.269 29.373 29.700 -0.098 0.000 0.762 512 E HN 0.606 nan 8.360 nan 0.000 0.451 513 L N 0.523 121.706 121.223 -0.067 0.000 1.978 513 L HA -0.297 4.043 4.340 -0.000 0.000 0.218 513 L C 2.669 179.531 176.870 -0.013 0.000 1.075 513 L CA 1.440 56.257 54.840 -0.039 0.000 0.767 513 L CB -0.718 41.324 42.059 -0.028 0.000 0.890 513 L HN 0.236 nan 8.230 nan 0.000 0.434 514 A N -0.432 122.417 122.820 0.049 0.000 2.009 514 A HA -0.274 4.046 4.320 -0.000 0.000 0.222 514 A C 2.416 180.043 177.584 0.073 0.000 1.175 514 A CA 2.131 54.254 52.037 0.142 0.000 0.651 514 A CB -0.581 18.694 19.000 0.457 0.000 0.815 514 A HN 0.408 nan 8.150 nan 0.000 0.459 515 R N -1.505 119.025 120.500 0.051 0.000 2.112 515 R HA 0.156 4.496 4.340 -0.000 0.000 0.216 515 R C 2.579 178.866 176.300 -0.022 0.000 1.080 515 R CA 0.834 56.953 56.100 0.032 0.000 0.996 515 R CB -0.293 30.030 30.300 0.039 0.000 0.902 515 R HN 0.506 nan 8.270 nan 0.000 0.449 516 A N 1.683 124.481 122.820 -0.038 0.000 1.845 516 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 516 A C 2.094 179.623 177.584 -0.091 0.000 1.195 516 A CA 1.254 53.259 52.037 -0.054 0.000 0.616 516 A CB -0.643 18.327 19.000 -0.051 0.000 0.832 516 A HN 0.155 nan 8.150 nan 0.000 0.443 517 I N -0.426 120.067 120.570 -0.128 0.000 2.087 517 I HA -0.342 3.828 4.170 -0.000 0.000 0.240 517 I C 2.461 178.402 176.117 -0.294 0.000 1.054 517 I CA 1.889 63.052 61.300 -0.230 0.000 1.311 517 I CB -0.525 37.282 38.000 -0.321 0.000 1.024 517 I HN 0.350 nan 8.210 nan 0.000 0.402 518 I N 0.637 121.036 120.570 -0.284 0.000 2.113 518 I HA -0.357 3.813 4.170 -0.000 0.000 0.242 518 I C 2.426 178.485 176.117 -0.096 0.000 1.064 518 I CA 1.890 63.074 61.300 -0.193 0.000 1.320 518 I CB -0.290 37.680 38.000 -0.050 0.000 1.028 518 I HN 0.296 nan 8.210 nan 0.000 0.406 519 E N -0.373 119.788 120.200 -0.065 0.000 2.347 519 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 519 E C 2.024 178.600 176.600 -0.041 0.000 1.008 519 E CA 1.127 57.504 56.400 -0.038 0.000 0.852 519 E CB -0.055 29.630 29.700 -0.025 0.000 0.783 519 E HN 0.428 nan 8.360 nan 0.000 0.505 520 S N 0.422 116.084 115.700 -0.062 0.000 2.527 520 S HA 0.004 4.474 4.470 -0.000 0.000 0.222 520 S C 1.551 176.122 174.600 -0.047 0.000 0.985 520 S CA 0.190 58.358 58.200 -0.053 0.000 0.921 520 S CB 0.147 63.310 63.200 -0.063 0.000 0.772 520 S HN 0.150 nan 8.310 nan 0.000 0.529 521 R N 0.558 121.025 120.500 -0.055 0.000 2.404 521 R HA 0.353 4.693 4.340 -0.000 0.000 0.237 521 R C 0.456 176.756 176.300 -0.001 0.000 0.907 521 R CA -0.053 56.033 56.100 -0.023 0.000 1.063 521 R CB 0.303 30.592 30.300 -0.018 0.000 1.134 521 R HN 0.231 nan 8.270 nan 0.000 0.529 522 S N 0.000 115.695 115.700 -0.008 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 63.200 63.200 -0.000 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517