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 3h6i_1_R DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AXXXXXXLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR SGADTFGS 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 0.000 174.733 174.700 0.056 0.000 1.109 302 T CA 0.000 62.133 62.100 0.055 0.000 1.349 302 T CB 0.000 68.910 68.868 0.070 0.000 0.612 303 I N 3.217 123.823 120.570 0.059 0.000 2.509 303 I HA 0.753 4.923 4.170 -0.000 0.000 0.293 303 I C 0.154 176.318 176.117 0.078 0.000 1.020 303 I CA -1.113 60.226 61.300 0.065 0.000 1.088 303 I CB 1.616 39.655 38.000 0.064 0.000 1.267 303 I HN 0.619 nan 8.210 nan 0.000 0.430 304 V N 1.936 121.902 119.914 0.087 0.000 2.914 304 V HA 1.052 5.172 4.120 -0.000 0.000 0.314 304 V C -0.525 175.638 176.094 0.115 0.000 1.084 304 V CA -0.678 61.683 62.300 0.102 0.000 0.963 304 V CB 1.854 33.736 31.823 0.098 0.000 1.025 304 V HN 0.958 nan 8.190 nan 0.000 0.432 305 A N 4.047 126.947 122.820 0.133 0.000 2.486 305 A HA 0.990 5.310 4.320 -0.000 0.000 0.300 305 A C -1.126 176.563 177.584 0.175 0.000 1.048 305 A CA -0.597 51.528 52.037 0.146 0.000 0.696 305 A CB 1.727 20.808 19.000 0.136 0.000 1.278 305 A HN 2.220 nan 8.150 nan 0.000 0.405 306 L N -1.290 120.056 121.223 0.205 0.000 2.466 306 L HA 0.733 5.073 4.340 -0.000 0.000 0.258 306 L C -0.714 176.325 176.870 0.281 0.000 0.973 306 L CA -0.792 54.205 54.840 0.261 0.000 0.826 306 L CB 1.588 43.849 42.059 0.336 0.000 1.372 306 L HN 0.502 nan 8.230 nan 0.000 0.409 307 K N 1.652 122.219 120.400 0.278 0.000 2.205 307 K HA 0.586 4.906 4.320 -0.000 0.000 0.279 307 K C -1.377 175.408 176.600 0.309 0.000 1.027 307 K CA -0.435 55.971 56.287 0.198 0.000 0.932 307 K CB 1.079 33.657 32.500 0.131 0.000 1.032 307 K HN 0.732 nan 8.250 nan 0.000 0.466 308 Y N -0.115 120.285 120.300 0.166 0.000 2.605 308 Y HA 0.536 5.086 4.550 -0.000 0.000 0.343 308 Y C -2.969 172.981 175.900 0.084 0.000 1.036 308 Y CA -3.801 54.359 58.100 0.100 0.000 1.065 308 Y CB 0.444 38.947 38.460 0.072 0.000 1.288 308 Y HN 0.398 nan 8.280 nan 0.000 0.481 309 P HA 0.210 nan 4.420 nan 0.000 0.266 309 P C 0.657 178.033 177.300 0.126 0.000 1.215 309 P CA 1.963 65.135 63.100 0.120 0.000 0.763 309 P CB 0.695 32.474 31.700 0.131 0.000 0.806 310 G N 1.945 110.756 108.800 0.018 0.000 2.159 310 G HA2 0.012 3.972 3.960 -0.000 0.000 0.256 310 G HA3 0.012 3.972 3.960 -0.000 0.000 0.256 310 G C 0.376 175.240 174.900 -0.061 0.000 0.977 310 G CA -0.155 44.986 45.100 0.069 0.000 0.652 310 G HN 0.976 nan 8.290 nan 0.000 0.531 311 G N -2.528 105.937 108.800 -0.558 0.000 2.341 311 G HA2 0.647 4.607 3.960 -0.000 0.000 0.299 311 G HA3 0.647 4.607 3.960 -0.000 0.000 0.299 311 G C -1.447 172.994 174.900 -0.765 0.000 1.274 311 G CA 0.387 45.092 45.100 -0.658 0.000 0.853 311 G HN 1.591 nan 8.290 nan 0.000 0.493 312 V N -1.070 118.687 119.914 -0.263 0.000 2.971 312 V HA 0.834 4.954 4.120 -0.000 0.000 0.309 312 V C -1.246 175.016 176.094 0.280 0.000 1.130 312 V CA -0.592 61.732 62.300 0.040 0.000 0.964 312 V CB 1.887 33.755 31.823 0.074 0.000 1.029 312 V HN 1.577 nan 8.190 nan 0.000 0.427 313 V N 7.331 127.428 119.914 0.305 0.000 2.709 313 V HA 0.748 4.868 4.120 -0.000 0.000 0.308 313 V C -0.738 175.464 176.094 0.181 0.000 1.062 313 V CA -0.521 61.927 62.300 0.247 0.000 0.901 313 V CB 1.834 33.796 31.823 0.232 0.000 1.003 313 V HN 1.040 nan 8.190 nan 0.000 0.425 314 M N 6.556 126.242 119.600 0.143 0.000 2.326 314 M HA 0.891 5.371 4.480 -0.000 0.000 0.306 314 M C -0.961 175.395 176.300 0.092 0.000 1.054 314 M CA -0.335 55.038 55.300 0.122 0.000 0.922 314 M CB 1.756 34.432 32.600 0.126 0.000 1.632 314 M HN 0.915 nan 8.290 nan 0.000 0.436 315 A N 3.075 125.946 122.820 0.085 0.000 2.475 315 A HA 0.956 5.276 4.320 -0.000 0.000 0.301 315 A C -0.806 176.815 177.584 0.062 0.000 1.059 315 A CA -0.528 51.549 52.037 0.067 0.000 0.710 315 A CB 1.851 20.894 19.000 0.071 0.000 1.288 315 A HN 0.960 nan 8.150 nan 0.000 0.408 316 G N 1.036 109.864 108.800 0.047 0.000 2.620 316 G HA2 0.558 4.518 3.960 -0.000 0.000 0.301 316 G HA3 0.558 4.518 3.960 -0.000 0.000 0.301 316 G C -0.769 174.154 174.900 0.040 0.000 1.347 316 G CA -0.308 44.817 45.100 0.042 0.000 0.971 316 G HN 0.888 nan 8.290 nan 0.000 0.488 317 D N 0.161 120.585 120.400 0.040 0.000 2.380 317 D HA 0.150 4.790 4.640 -0.000 0.000 0.254 317 D C 0.141 176.453 176.300 0.019 0.000 1.288 317 D CA -0.406 53.613 54.000 0.032 0.000 1.008 317 D CB 1.146 41.961 40.800 0.024 0.000 1.099 317 D HN 0.244 nan 8.370 nan 0.000 0.537 318 R N -0.725 119.779 120.500 0.007 0.000 2.535 318 R HA 0.177 4.517 4.340 -0.000 0.000 0.323 318 R C 0.593 176.892 176.300 -0.003 0.000 0.979 318 R CA -0.434 55.667 56.100 0.001 0.000 1.120 318 R CB -0.050 30.243 30.300 -0.012 0.000 1.306 318 R HN 0.477 nan 8.270 nan 0.000 0.540 319 R N 1.425 121.923 120.500 -0.003 0.000 2.532 319 R HA 0.361 4.701 4.340 -0.000 0.000 0.272 319 R C -0.574 175.728 176.300 0.005 0.000 1.032 319 R CA -0.054 56.043 56.100 -0.006 0.000 1.089 319 R CB 1.001 31.293 30.300 -0.013 0.000 1.098 319 R HN 0.089 nan 8.270 nan 0.000 0.526 320 S N 0.584 116.286 115.700 0.004 0.000 2.540 320 S HA 0.481 4.951 4.470 -0.000 0.000 0.275 320 S C -0.873 173.728 174.600 0.003 0.000 1.123 320 S CA -0.777 57.428 58.200 0.008 0.000 0.907 320 S CB 1.893 65.102 63.200 0.014 0.000 1.081 320 S HN 0.723 nan 8.310 nan 0.000 0.476 321 T N -0.551 114.005 114.554 0.004 0.000 2.924 321 T HA 0.668 5.018 4.350 -0.000 0.000 0.291 321 T C -0.880 173.822 174.700 0.003 0.000 1.045 321 T CA -0.719 61.382 62.100 0.001 0.000 1.015 321 T CB 1.826 70.694 68.868 0.000 0.000 1.103 321 T HN 0.740 nan 8.240 nan 0.000 0.496 322 Q N 0.749 120.550 119.800 0.002 0.000 2.616 322 Q HA 0.487 4.827 4.340 -0.000 0.000 0.250 322 Q C 0.724 176.724 176.000 0.001 0.000 0.991 322 Q CA 0.216 56.020 55.803 0.002 0.000 0.707 322 Q CB 0.279 29.018 28.738 0.002 0.000 1.247 322 Q HN 1.335 nan 8.270 nan 0.000 0.491 323 G N 3.272 112.073 108.800 0.002 0.000 2.543 323 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.286 323 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.286 323 G C 0.476 175.376 174.900 0.000 0.000 1.153 323 G CA 0.326 45.426 45.100 0.001 0.000 0.968 323 G HN 0.622 nan 8.290 nan 0.000 0.544 324 N N 0.928 119.628 118.700 -0.001 0.000 2.373 324 N HA 0.155 4.895 4.740 -0.000 0.000 0.181 324 N C 1.095 176.601 175.510 -0.006 0.000 1.082 324 N CA 0.430 53.477 53.050 -0.004 0.000 0.885 324 N CB 0.013 38.497 38.487 -0.005 0.000 0.977 324 N HN 0.541 nan 8.380 nan 0.000 0.462 325 M N 0.919 120.516 119.600 -0.005 0.000 2.217 325 M HA 0.236 4.716 4.480 -0.000 0.000 0.354 325 M C 0.131 176.427 176.300 -0.007 0.000 1.225 325 M CA -0.047 55.249 55.300 -0.006 0.000 1.137 325 M CB 1.311 33.909 32.600 -0.004 0.000 1.576 325 M HN -0.199 nan 8.290 nan 0.000 0.461 326 I N 2.230 122.794 120.570 -0.010 0.000 2.379 326 I HA 0.015 4.185 4.170 -0.000 0.000 0.290 326 I C 1.010 177.123 176.117 -0.007 0.000 1.063 326 I CA 0.107 61.401 61.300 -0.011 0.000 1.351 326 I CB 0.968 38.958 38.000 -0.017 0.000 1.410 326 I HN 0.850 nan 8.210 nan 0.000 0.505 327 S N 3.406 119.104 115.700 -0.004 0.000 2.502 327 S HA 0.326 4.796 4.470 -0.000 0.000 0.215 327 S C 0.648 175.248 174.600 0.001 0.000 1.009 327 S CA -0.077 58.122 58.200 -0.001 0.000 0.908 327 S CB 0.627 63.828 63.200 0.003 0.000 0.801 327 S HN 0.688 nan 8.310 nan 0.000 0.505 328 G N 0.088 108.888 108.800 -0.001 0.000 2.733 328 G HA2 0.617 4.577 3.960 -0.000 0.000 0.297 328 G HA3 0.617 4.577 3.960 -0.000 0.000 0.297 328 G C -0.392 174.504 174.900 -0.007 0.000 1.422 328 G CA -0.909 44.191 45.100 0.001 0.000 0.942 328 G HN 0.103 nan 8.290 nan 0.000 0.510 329 R N -0.079 120.415 120.500 -0.011 0.000 2.521 329 R HA 0.203 4.543 4.340 -0.000 0.000 0.289 329 R C -0.281 176.005 176.300 -0.024 0.000 0.936 329 R CA -0.129 55.956 56.100 -0.024 0.000 1.089 329 R CB 1.257 31.537 30.300 -0.034 0.000 1.348 329 R HN 0.473 nan 8.270 nan 0.000 0.536 330 D N 1.013 121.409 120.400 -0.007 0.000 2.599 330 D HA 0.095 4.735 4.640 -0.000 0.000 0.249 330 D C -0.338 175.972 176.300 0.017 0.000 1.313 330 D CA 0.107 54.108 54.000 0.002 0.000 0.815 330 D CB 1.509 42.314 40.800 0.008 0.000 1.077 330 D HN -0.132 nan 8.370 nan 0.000 0.492 331 V N 1.751 121.677 119.914 0.019 0.000 2.485 331 V HA 0.022 4.142 4.120 -0.000 0.000 0.287 331 V C 0.821 176.934 176.094 0.033 0.000 1.022 331 V CA 0.107 62.429 62.300 0.038 0.000 1.067 331 V CB 0.703 32.549 31.823 0.038 0.000 0.967 331 V HN 0.038 nan 8.190 nan 0.000 0.479 332 R N 4.518 125.048 120.500 0.051 0.000 2.207 332 R HA 0.336 4.676 4.340 -0.000 0.000 0.334 332 R C 0.601 176.912 176.300 0.017 0.000 1.013 332 R CA -0.397 55.686 56.100 -0.028 0.000 0.858 332 R CB 0.542 30.794 30.300 -0.081 0.000 1.094 332 R HN 0.706 nan 8.270 nan 0.000 0.457 333 K N 2.335 122.717 120.400 -0.030 0.000 2.360 333 K HA 0.166 4.486 4.320 -0.000 0.000 0.196 333 K C -0.344 176.287 176.600 0.051 0.000 1.049 333 K CA 0.067 56.396 56.287 0.069 0.000 1.049 333 K CB 1.271 33.807 32.500 0.059 0.000 0.881 333 K HN 0.242 nan 8.250 nan 0.000 0.542 334 V N 1.775 121.598 119.914 -0.152 0.000 2.448 334 V HA 0.357 4.477 4.120 -0.000 0.000 0.295 334 V C -1.246 174.650 176.094 -0.330 0.000 1.025 334 V CA -0.814 61.432 62.300 -0.089 0.000 0.859 334 V CB 0.813 32.611 31.823 -0.042 0.000 0.988 334 V HN 0.050 nan 8.190 nan 0.000 0.431 335 Y N 3.410 123.774 120.300 0.105 0.000 2.457 335 Y HA 0.569 5.119 4.550 -0.000 0.000 0.343 335 Y C 0.164 176.133 175.900 0.115 0.000 0.994 335 Y CA -0.788 57.373 58.100 0.102 0.000 1.031 335 Y CB 1.898 40.423 38.460 0.107 0.000 1.246 335 Y HN 0.470 nan 8.280 nan 0.000 0.449 336 I N 2.473 123.184 120.570 0.234 0.000 2.556 336 I HA 0.015 4.185 4.170 -0.000 0.000 0.284 336 I C 0.965 177.196 176.117 0.190 0.000 1.114 336 I CA 0.610 62.014 61.300 0.173 0.000 1.418 336 I CB 1.007 39.069 38.000 0.104 0.000 1.394 336 I HN 0.880 nan 8.210 nan 0.000 0.552 337 T N -0.098 114.563 114.554 0.179 0.000 2.969 337 T HA 0.175 4.525 4.350 -0.000 0.000 0.250 337 T C 0.029 174.749 174.700 0.033 0.000 1.021 337 T CA -0.115 62.066 62.100 0.134 0.000 1.003 337 T CB 0.124 69.145 68.868 0.256 0.000 1.040 337 T HN 0.743 nan 8.240 nan 0.000 0.492 338 D N -0.425 120.008 120.400 0.055 0.000 2.792 338 D HA 0.147 4.787 4.640 -0.000 0.000 0.335 338 D C -0.604 175.705 176.300 0.015 0.000 1.353 338 D CA -0.491 53.526 54.000 0.028 0.000 0.839 338 D CB 0.295 41.105 40.800 0.016 0.000 1.396 338 D HN -0.235 nan 8.370 nan 0.000 0.479 339 D N -1.096 119.286 120.400 -0.029 0.000 2.265 339 D HA -0.090 4.550 4.640 -0.000 0.000 0.208 339 D C 0.326 176.331 176.300 -0.492 0.000 0.977 339 D CA 1.424 55.270 54.000 -0.257 0.000 0.871 339 D CB -0.055 40.569 40.800 -0.293 0.000 0.925 339 D HN 0.378 nan 8.370 nan 0.000 0.485 340 Y N -1.005 119.356 120.300 0.102 0.000 2.707 340 Y HA 0.187 4.737 4.550 -0.000 0.000 0.249 340 Y C 0.339 176.360 175.900 0.201 0.000 1.166 340 Y CA -0.377 57.809 58.100 0.144 0.000 1.184 340 Y CB 0.789 39.351 38.460 0.170 0.000 1.240 340 Y HN -0.198 nan 8.280 nan 0.000 0.547 341 T N -1.700 113.015 114.554 0.269 0.000 2.883 341 T HA 0.918 5.268 4.350 -0.000 0.000 0.301 341 T C -0.767 174.084 174.700 0.251 0.000 1.158 341 T CA -0.846 61.438 62.100 0.308 0.000 1.007 341 T CB 2.252 71.345 68.868 0.374 0.000 1.186 341 T HN 0.064 nan 8.240 nan 0.000 0.499 342 A N 1.348 124.331 122.820 0.272 0.000 2.539 342 A HA 0.940 5.260 4.320 -0.000 0.000 0.296 342 A C -0.121 177.626 177.584 0.271 0.000 1.073 342 A CA -0.779 51.406 52.037 0.247 0.000 0.700 342 A CB 1.619 20.730 19.000 0.184 0.000 1.296 342 A HN 1.560 nan 8.150 nan 0.000 0.405 343 T N -1.151 113.571 114.554 0.281 0.000 2.893 343 T HA 0.810 5.160 4.350 -0.000 0.000 0.291 343 T C -0.093 174.739 174.700 0.220 0.000 1.028 343 T CA -0.178 62.075 62.100 0.256 0.000 0.995 343 T CB 1.867 70.921 68.868 0.309 0.000 1.051 343 T HN 1.763 nan 8.240 nan 0.000 0.470 344 G N 1.759 110.651 108.800 0.153 0.000 2.643 344 G HA2 0.660 4.620 3.960 -0.000 0.000 0.305 344 G HA3 0.660 4.620 3.960 -0.000 0.000 0.305 344 G C -1.128 173.806 174.900 0.056 0.000 1.387 344 G CA -0.883 44.288 45.100 0.117 0.000 0.982 344 G HN 0.890 nan 8.290 nan 0.000 0.501 345 I N 1.729 122.327 120.570 0.047 0.000 2.465 345 I HA 0.406 4.576 4.170 -0.000 0.000 0.291 345 I C 0.509 176.630 176.117 0.007 0.000 1.014 345 I CA -1.081 60.204 61.300 -0.025 0.000 1.093 345 I CB 2.377 40.328 38.000 -0.081 0.000 1.267 345 I HN 0.576 nan 8.210 nan 0.000 0.431 346 A N 5.372 128.189 122.820 -0.006 0.000 3.056 346 A HA 0.671 4.991 4.320 -0.000 0.000 0.274 346 A C 0.448 178.033 177.584 0.001 0.000 1.661 346 A CA -0.007 52.036 52.037 0.010 0.000 1.363 346 A CB -0.721 18.287 19.000 0.013 0.000 1.139 346 A HN 0.957 nan 8.150 nan 0.000 0.598 347 G N -0.421 108.385 108.800 0.009 0.000 2.815 347 G HA2 0.583 4.543 3.960 -0.000 0.000 0.305 347 G HA3 0.583 4.543 3.960 -0.000 0.000 0.305 347 G C 0.051 174.967 174.900 0.027 0.000 1.277 347 G CA 0.227 45.332 45.100 0.008 0.000 0.795 347 G HN 0.718 nan 8.290 nan 0.000 0.528 348 T N -1.685 112.885 114.554 0.026 0.000 2.734 348 T HA 0.429 4.779 4.350 -0.000 0.000 0.314 348 T C 1.867 176.603 174.700 0.059 0.000 1.057 348 T CA 0.893 63.014 62.100 0.036 0.000 1.047 348 T CB 1.075 69.959 68.868 0.028 0.000 0.991 348 T HN 1.420 nan 8.240 nan 0.000 0.540 349 A N 1.259 124.118 122.820 0.065 0.000 1.908 349 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 349 A C 2.669 180.307 177.584 0.089 0.000 1.181 349 A CA 2.009 54.103 52.037 0.096 0.000 0.627 349 A CB -1.553 17.496 19.000 0.081 0.000 0.818 349 A HN 1.256 nan 8.150 nan 0.000 0.445 350 A N -0.842 122.010 122.820 0.055 0.000 1.897 350 A HA 0.092 4.412 4.320 -0.000 0.000 0.215 350 A C 2.219 179.827 177.584 0.040 0.000 1.181 350 A CA 1.558 53.617 52.037 0.036 0.000 0.620 350 A CB -0.793 18.222 19.000 0.025 0.000 0.821 350 A HN 0.358 nan 8.150 nan 0.000 0.443 351 V N -0.054 119.890 119.914 0.049 0.000 2.307 351 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 351 V C 3.062 179.211 176.094 0.092 0.000 1.045 351 V CA 1.910 64.245 62.300 0.058 0.000 1.024 351 V CB -1.177 30.662 31.823 0.027 0.000 0.651 351 V HN 0.601 nan 8.190 nan 0.000 0.449 352 A N -0.657 122.224 122.820 0.101 0.000 1.877 352 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 352 A C 2.448 180.105 177.584 0.121 0.000 1.186 352 A CA 2.181 54.320 52.037 0.170 0.000 0.620 352 A CB -0.739 18.410 19.000 0.248 0.000 0.822 352 A HN 0.328 nan 8.150 nan 0.000 0.443 353 V N -0.260 119.641 119.914 -0.022 0.000 2.488 353 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 353 V C 2.377 178.342 176.094 -0.215 0.000 1.046 353 V CA 2.168 64.233 62.300 -0.391 0.000 1.053 353 V CB -0.473 31.142 31.823 -0.346 0.000 0.679 353 V HN 0.525 nan 8.190 nan 0.000 0.458 354 E N -0.472 119.694 120.200 -0.057 0.000 2.106 354 E HA -0.184 4.165 4.350 -0.000 0.000 0.192 354 E C 1.922 178.524 176.600 0.003 0.000 0.984 354 E CA 1.436 57.820 56.400 -0.027 0.000 0.806 354 E CB -0.381 29.323 29.700 0.006 0.000 0.750 354 E HN 0.693 nan 8.360 nan 0.000 0.458 355 F N 1.443 121.357 119.950 -0.060 0.000 2.113 355 F HA -0.148 4.378 4.527 -0.000 0.000 0.297 355 F C 2.289 178.090 175.800 0.002 0.000 1.103 355 F CA 1.492 59.469 58.000 -0.038 0.000 1.248 355 F CB -0.232 38.740 39.000 -0.046 0.000 0.999 355 F HN -0.003 nan 8.300 nan 0.000 0.475 356 A N 0.449 123.371 122.820 0.171 0.000 1.908 356 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 356 A C 2.329 179.913 177.584 0.002 0.000 1.181 356 A CA 1.953 54.069 52.037 0.132 0.000 0.627 356 A CB -0.932 18.108 19.000 0.067 0.000 0.818 356 A HN 0.475 nan 8.150 nan 0.000 0.445 357 R N -0.989 119.453 120.500 -0.096 0.000 2.073 357 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 357 R C 2.052 178.295 176.300 -0.094 0.000 1.134 357 R CA 1.732 57.771 56.100 -0.101 0.000 0.952 357 R CB -0.399 29.828 30.300 -0.120 0.000 0.850 357 R HN 0.425 nan 8.270 nan 0.000 0.433 358 L N 0.042 121.187 121.223 -0.130 0.000 2.056 358 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 358 L C 2.013 178.804 176.870 -0.132 0.000 1.078 358 L CA 1.699 56.446 54.840 -0.155 0.000 0.749 358 L CB -0.863 41.069 42.059 -0.213 0.000 0.901 358 L HN 0.223 nan 8.230 nan 0.000 0.433 359 Y N 0.201 120.309 120.300 -0.320 0.000 2.181 359 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 359 Y C 2.381 178.215 175.900 -0.110 0.000 1.146 359 Y CA 1.413 59.362 58.100 -0.252 0.000 1.164 359 Y CB -0.673 37.625 38.460 -0.271 0.000 0.982 359 Y HN 0.244 nan 8.280 nan 0.000 0.515 360 A N -0.964 121.777 122.820 -0.131 0.000 1.930 360 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 360 A C 2.375 179.882 177.584 -0.128 0.000 1.175 360 A CA 1.786 53.730 52.037 -0.154 0.000 0.627 360 A CB -1.214 17.759 19.000 -0.045 0.000 0.815 360 A HN 0.300 nan 8.150 nan 0.000 0.443 361 V N -0.125 119.730 119.914 -0.099 0.000 2.358 361 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 361 V C 2.511 178.573 176.094 -0.053 0.000 1.047 361 V CA 2.353 64.612 62.300 -0.068 0.000 1.035 361 V CB -0.623 31.151 31.823 -0.082 0.000 0.658 361 V HN 0.788 nan 8.190 nan 0.000 0.452 362 E N 0.134 120.275 120.200 -0.100 0.000 2.077 362 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 362 E C 2.158 178.742 176.600 -0.026 0.000 0.989 362 E CA 1.283 57.650 56.400 -0.055 0.000 0.800 362 E CB -0.152 29.506 29.700 -0.069 0.000 0.746 362 E HN 0.563 nan 8.360 nan 0.000 0.452 363 L N 0.325 121.440 121.223 -0.179 0.000 2.056 363 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 363 L C 2.661 179.536 176.870 0.008 0.000 1.078 363 L CA 1.517 56.269 54.840 -0.147 0.000 0.749 363 L CB -0.423 41.457 42.059 -0.300 0.000 0.901 363 L HN 0.244 nan 8.230 nan 0.000 0.433 364 E N -0.666 119.536 120.200 0.003 0.000 2.150 364 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 364 E C 2.082 178.731 176.600 0.082 0.000 0.985 364 E CA 0.813 57.237 56.400 0.040 0.000 0.814 364 E CB 0.101 29.812 29.700 0.019 0.000 0.752 364 E HN 0.431 nan 8.360 nan 0.000 0.466 365 H N -0.848 118.224 119.070 0.004 0.000 2.321 365 H HA -0.194 4.362 4.556 0.000 0.000 0.300 365 H C 1.768 177.113 175.328 0.029 0.000 1.087 365 H CA 2.201 58.254 56.048 0.008 0.000 1.319 365 H CB -0.369 29.396 29.762 0.004 0.000 1.379 365 H HN 0.265 nan 8.280 nan 0.000 0.501 366 Y N 1.174 121.463 120.300 -0.019 0.000 2.145 366 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 366 Y C 2.701 178.556 175.900 -0.076 0.000 1.145 366 Y CA 2.152 60.210 58.100 -0.069 0.000 1.148 366 Y CB -0.243 38.204 38.460 -0.023 0.000 0.981 366 Y HN 0.392 nan 8.280 nan 0.000 0.507 367 E N 0.146 120.416 120.200 0.117 0.000 2.118 367 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 367 E C 1.982 178.541 176.600 -0.069 0.000 0.992 367 E CA 1.602 58.031 56.400 0.049 0.000 0.804 367 E CB -0.052 29.701 29.700 0.089 0.000 0.741 367 E HN 0.514 nan 8.360 nan 0.000 0.458 368 K N -0.081 120.264 120.400 -0.092 0.000 2.155 368 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 368 K C 2.258 178.751 176.600 -0.178 0.000 1.052 368 K CA 0.646 56.867 56.287 -0.110 0.000 0.948 368 K CB 0.063 32.510 32.500 -0.087 0.000 0.728 368 K HN 0.192 nan 8.250 nan 0.000 0.448 369 L N 0.854 121.907 121.223 -0.284 0.000 2.095 369 L HA -0.110 4.230 4.340 -0.000 0.000 0.204 369 L C 1.733 178.417 176.870 -0.310 0.000 1.080 369 L CA 0.996 55.646 54.840 -0.317 0.000 0.759 369 L CB -0.008 41.799 42.059 -0.420 0.000 0.914 369 L HN 0.108 nan 8.230 nan 0.000 0.439 370 E N -0.491 119.452 120.200 -0.428 0.000 2.481 370 E HA 0.117 4.467 4.350 -0.000 0.000 0.198 370 E C 1.512 177.991 176.600 -0.201 0.000 1.027 370 E CA 0.727 56.899 56.400 -0.381 0.000 0.900 370 E CB 0.717 30.006 29.700 -0.685 0.000 0.993 370 E HN 0.437 nan 8.360 nan 0.000 0.482 371 G N 0.959 109.671 108.800 -0.147 0.000 2.212 371 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.266 371 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.266 371 G C 0.278 175.172 174.900 -0.010 0.000 0.978 371 G CA 0.630 45.691 45.100 -0.064 0.000 0.632 371 G HN 0.302 nan 8.290 nan 0.000 0.537 372 V N 0.694 120.616 119.914 0.013 0.000 3.049 372 V HA 0.755 4.875 4.120 -0.000 0.000 0.309 372 V C -2.369 173.845 176.094 0.200 0.000 1.148 372 V CA -1.781 60.577 62.300 0.096 0.000 0.990 372 V CB 2.455 34.332 31.823 0.090 0.000 1.039 372 V HN 0.034 nan 8.190 nan 0.000 0.430 373 P HA 0.355 nan 4.420 nan 0.000 0.274 373 P C -0.588 176.832 177.300 0.201 0.000 1.246 373 P CA -0.224 63.012 63.100 0.226 0.000 0.795 373 P CB 0.494 32.298 31.700 0.174 0.000 1.006 374 L N 0.471 121.694 121.223 -0.000 0.000 2.482 374 L HA 0.121 4.461 4.340 -0.000 0.000 0.273 374 L C 1.416 178.257 176.870 -0.048 0.000 1.228 374 L CA 0.149 54.837 54.840 -0.254 0.000 0.827 374 L CB -0.205 41.573 42.059 -0.470 0.000 1.099 374 L HN 0.493 nan 8.230 nan 0.000 0.494 375 T N -1.800 112.725 114.554 -0.048 0.000 2.726 375 T HA 0.014 4.364 4.350 -0.000 0.000 0.294 375 T C 0.878 175.597 174.700 0.032 0.000 1.013 375 T CA -0.215 61.915 62.100 0.051 0.000 0.996 375 T CB 0.356 69.239 68.868 0.024 0.000 1.016 375 T HN 0.424 nan 8.240 nan 0.000 0.529 376 F N 1.320 121.266 119.950 -0.007 0.000 2.134 376 F HA 0.051 4.578 4.527 -0.000 0.000 0.299 376 F C 2.655 178.414 175.800 -0.068 0.000 1.097 376 F CA 1.652 59.638 58.000 -0.023 0.000 1.264 376 F CB -1.060 37.924 39.000 -0.026 0.000 1.001 376 F HN 0.739 nan 8.300 nan 0.000 0.479 377 A N 0.070 122.822 122.820 -0.114 0.000 1.940 377 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 377 A C 2.484 179.879 177.584 -0.315 0.000 1.176 377 A CA 1.711 53.610 52.037 -0.230 0.000 0.631 377 A CB -1.781 17.159 19.000 -0.099 0.000 0.814 377 A HN 0.497 nan 8.150 nan 0.000 0.446 378 G N -0.488 108.166 108.800 -0.244 0.000 2.422 378 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 378 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 378 G C 1.648 176.381 174.900 -0.279 0.000 1.140 378 G CA 0.974 45.921 45.100 -0.255 0.000 0.775 378 G HN 0.587 nan 8.290 nan 0.000 0.545 379 K N -0.100 120.110 120.400 -0.316 0.000 2.097 379 K HA 0.080 4.400 4.320 -0.000 0.000 0.205 379 K C 2.366 178.850 176.600 -0.194 0.000 1.050 379 K CA 0.791 56.940 56.287 -0.229 0.000 0.938 379 K CB -0.178 32.164 32.500 -0.264 0.000 0.718 379 K HN 0.329 nan 8.250 nan 0.000 0.442 380 I N 1.287 121.586 120.570 -0.451 0.000 2.315 380 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 380 I C 2.210 178.115 176.117 -0.353 0.000 1.117 380 I CA 0.851 61.891 61.300 -0.434 0.000 1.404 380 I CB -0.325 37.247 38.000 -0.713 0.000 1.071 380 I HN 0.168 nan 8.210 nan 0.000 0.419 381 N N 1.173 119.650 118.700 -0.372 0.000 2.084 381 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 381 N C 1.977 177.423 175.510 -0.106 0.000 1.030 381 N CA 1.423 54.321 53.050 -0.253 0.000 0.849 381 N CB -0.008 38.353 38.487 -0.210 0.000 1.012 381 N HN 0.077 nan 8.380 nan 0.000 0.423 382 R N -0.030 120.427 120.500 -0.072 0.000 2.096 382 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 382 R C 1.942 178.274 176.300 0.053 0.000 1.127 382 R CA 0.549 56.657 56.100 0.014 0.000 0.968 382 R CB -1.005 29.319 30.300 0.041 0.000 0.861 382 R HN 0.310 nan 8.270 nan 0.000 0.440 383 L N 0.816 122.063 121.223 0.038 0.000 2.027 383 L HA -0.038 4.302 4.340 -0.000 0.000 0.206 383 L C 2.263 179.081 176.870 -0.087 0.000 1.074 383 L CA 1.938 56.689 54.840 -0.148 0.000 0.745 383 L CB -0.803 41.100 42.059 -0.260 0.000 0.898 383 L HN 0.121 nan 8.230 nan 0.000 0.433 384 A N -0.469 122.399 122.820 0.080 0.000 1.933 384 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 384 A C 2.275 179.920 177.584 0.101 0.000 1.175 384 A CA 2.005 54.182 52.037 0.234 0.000 0.628 384 A CB -0.847 18.352 19.000 0.332 0.000 0.814 384 A HN 0.499 nan 8.150 nan 0.000 0.444 385 I N -1.023 119.576 120.570 0.049 0.000 2.226 385 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 385 I C 2.707 178.829 176.117 0.009 0.000 1.100 385 I CA 1.812 63.131 61.300 0.033 0.000 1.374 385 I CB -0.207 37.805 38.000 0.019 0.000 1.057 385 I HN 0.468 nan 8.210 nan 0.000 0.413 386 M N 0.208 119.795 119.600 -0.021 0.000 2.175 386 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 386 M C 2.219 178.524 176.300 0.009 0.000 1.063 386 M CA 1.626 56.898 55.300 -0.046 0.000 1.119 386 M CB 0.110 32.623 32.600 -0.144 0.000 1.377 386 M HN 0.022 nan 8.290 nan 0.000 0.415 387 V N 0.563 120.463 119.914 -0.023 0.000 2.358 387 V HA -0.228 3.891 4.120 -0.000 0.000 0.246 387 V C 2.293 178.377 176.094 -0.017 0.000 1.047 387 V CA 1.795 64.052 62.300 -0.072 0.000 1.035 387 V CB -0.770 30.800 31.823 -0.423 0.000 0.658 387 V HN 0.488 nan 8.190 nan 0.000 0.452 388 R N 0.082 120.594 120.500 0.020 0.000 2.148 388 R HA -0.055 4.285 4.340 -0.000 0.000 0.227 388 R C 2.327 178.646 176.300 0.031 0.000 1.103 388 R CA 1.194 57.322 56.100 0.046 0.000 0.983 388 R CB -0.554 29.792 30.300 0.076 0.000 0.874 388 R HN 0.585 nan 8.270 nan 0.000 0.451 389 G N 0.220 109.034 108.800 0.024 0.000 2.511 389 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 389 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 389 G C 1.019 175.930 174.900 0.018 0.000 1.133 389 G CA 0.211 45.321 45.100 0.017 0.000 0.792 389 G HN 0.239 nan 8.290 nan 0.000 0.539 390 N N -0.110 118.606 118.700 0.027 0.000 2.412 390 N HA 0.137 4.877 4.740 -0.000 0.000 0.184 390 N C 0.683 176.204 175.510 0.019 0.000 1.101 390 N CA 0.111 53.180 53.050 0.032 0.000 0.881 390 N CB 0.107 38.635 38.487 0.068 0.000 0.969 390 N HN 0.192 nan 8.380 nan 0.000 0.459 391 L N 0.655 121.888 121.223 0.016 0.000 2.598 391 L HA 0.579 4.919 4.340 -0.000 0.000 0.241 391 L C -0.051 176.827 176.870 0.014 0.000 1.244 391 L CA -0.572 54.276 54.840 0.013 0.000 1.198 391 L CB -0.190 41.879 42.059 0.016 0.000 1.448 391 L HN -0.001 nan 8.230 nan 0.000 0.406 400 A N 4.135 126.918 122.820 -0.062 0.000 2.301 400 A HA 0.863 5.183 4.320 -0.000 0.000 0.312 400 A C -1.079 176.411 177.584 -0.155 0.000 1.182 400 A CA -0.418 51.570 52.037 -0.082 0.000 0.826 400 A CB 0.582 19.542 19.000 -0.068 0.000 1.134 400 A HN 0.608 nan 8.150 nan 0.000 0.501 401 L N 4.133 125.282 121.223 -0.124 0.000 2.289 401 L HA 0.437 4.777 4.340 -0.000 0.000 0.285 401 L C -1.894 174.883 176.870 -0.155 0.000 1.049 401 L CA -1.806 52.945 54.840 -0.149 0.000 0.804 401 L CB 1.421 43.480 42.059 0.001 0.000 1.195 401 L HN 0.538 nan 8.230 nan 0.000 0.428 402 P HA 0.155 nan 4.420 nan 0.000 0.274 402 P C -1.151 176.209 177.300 0.101 0.000 1.231 402 P CA -0.506 62.477 63.100 -0.195 0.000 0.790 402 P CB 1.714 33.138 31.700 -0.460 0.000 0.951 403 L N 3.061 124.343 121.223 0.098 0.000 2.325 403 L HA 0.480 4.820 4.340 -0.000 0.000 0.281 403 L C -0.863 176.111 176.870 0.174 0.000 1.004 403 L CA -0.857 54.075 54.840 0.153 0.000 0.823 403 L CB 0.993 43.120 42.059 0.113 0.000 1.236 403 L HN 0.257 nan 8.230 nan 0.000 0.415 404 L N 5.215 126.571 121.223 0.220 0.000 2.317 404 L HA 0.947 5.287 4.340 -0.000 0.000 0.281 404 L C -0.660 176.361 176.870 0.252 0.000 1.024 404 L CA 0.008 54.996 54.840 0.246 0.000 0.810 404 L CB 1.586 43.807 42.059 0.270 0.000 1.240 404 L HN 0.751 nan 8.230 nan 0.000 0.427 405 A N 3.251 126.227 122.820 0.259 0.000 2.355 405 A HA 0.941 5.261 4.320 -0.000 0.000 0.317 405 A C -0.296 177.458 177.584 0.283 0.000 1.094 405 A CA 0.137 52.313 52.037 0.231 0.000 0.764 405 A CB 1.319 20.433 19.000 0.190 0.000 1.230 405 A HN 1.027 nan 8.150 nan 0.000 0.448 406 G N -0.620 108.319 108.800 0.231 0.000 2.687 406 G HA2 0.560 4.520 3.960 -0.000 0.000 0.291 406 G HA3 0.560 4.520 3.960 -0.000 0.000 0.291 406 G C -2.113 172.836 174.900 0.080 0.000 1.420 406 G CA -0.439 44.810 45.100 0.250 0.000 0.796 406 G HN 1.019 nan 8.290 nan 0.000 0.485 407 Y N 0.624 120.903 120.300 -0.034 0.000 2.354 407 Y HA 0.512 5.062 4.550 -0.000 0.000 0.330 407 Y C -1.334 174.416 175.900 -0.249 0.000 1.011 407 Y CA -0.946 57.081 58.100 -0.122 0.000 1.099 407 Y CB 2.334 40.843 38.460 0.082 0.000 1.179 407 Y HN 0.478 nan 8.280 nan 0.000 0.442 408 D N 5.769 125.720 120.400 -0.749 0.000 2.411 408 D HA 0.084 4.724 4.640 -0.000 0.000 0.225 408 D C 0.653 176.619 176.300 -0.557 0.000 1.156 408 D CA 0.026 53.703 54.000 -0.537 0.000 0.874 408 D CB 0.905 41.410 40.800 -0.492 0.000 1.034 408 D HN 0.730 nan 8.370 nan 0.000 0.502 409 I N 3.475 123.757 120.570 -0.479 0.000 2.916 409 I HA -0.141 4.029 4.170 -0.000 0.000 0.267 409 I C 1.008 176.847 176.117 -0.464 0.000 1.263 409 I CA 1.346 62.361 61.300 -0.476 0.000 1.471 409 I CB -0.196 37.347 38.000 -0.762 0.000 1.089 409 I HN 0.482 nan 8.210 nan 0.000 0.468 410 H N -0.448 118.537 119.070 -0.141 0.000 2.586 410 H HA 0.501 5.057 4.556 -0.000 0.000 0.273 410 H C 0.956 176.227 175.328 -0.095 0.000 0.997 410 H CA 0.118 56.114 56.048 -0.088 0.000 1.177 410 H CB 0.119 29.850 29.762 -0.052 0.000 1.471 410 H HN 0.277 nan 8.280 nan 0.000 0.538 411 A N 0.866 123.635 122.820 -0.084 0.000 2.425 411 A HA 0.153 4.473 4.320 -0.000 0.000 0.249 411 A C 1.568 179.108 177.584 -0.074 0.000 1.084 411 A CA 0.131 52.106 52.037 -0.102 0.000 0.781 411 A CB 0.336 19.208 19.000 -0.213 0.000 1.019 411 A HN 0.489 nan 8.150 nan 0.000 0.490 412 S N 0.970 116.642 115.700 -0.046 0.000 2.382 412 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 412 S C 0.574 175.154 174.600 -0.034 0.000 1.027 412 S CA 1.388 59.571 58.200 -0.028 0.000 0.991 412 S CB -0.293 62.897 63.200 -0.017 0.000 0.823 412 S HN 0.789 nan 8.310 nan 0.000 0.469 413 D N 2.430 122.798 120.400 -0.053 0.000 2.443 413 D HA 0.419 5.059 4.640 -0.000 0.000 0.221 413 D C -2.045 174.214 176.300 -0.068 0.000 1.097 413 D CA -2.717 51.256 54.000 -0.045 0.000 0.865 413 D CB 1.461 42.238 40.800 -0.039 0.000 1.034 413 D HN -0.049 nan 8.370 nan 0.000 0.511 414 P HA -0.162 nan 4.420 nan 0.000 0.217 414 P C 1.305 178.626 177.300 0.034 0.000 1.148 414 P CA 0.913 64.020 63.100 0.013 0.000 0.828 414 P CB 0.333 32.082 31.700 0.081 0.000 0.783 415 Q N -0.554 119.256 119.800 0.017 0.000 2.124 415 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 415 Q C 1.699 177.686 176.000 -0.022 0.000 0.977 415 Q CA 1.891 57.707 55.803 0.021 0.000 0.850 415 Q CB -0.714 28.038 28.738 0.022 0.000 0.901 415 Q HN 0.371 nan 8.270 nan 0.000 0.429 416 S N -1.477 114.185 115.700 -0.063 0.000 2.575 416 S HA 0.439 4.909 4.470 -0.000 0.000 0.237 416 S C 1.324 175.810 174.600 -0.190 0.000 0.975 416 S CA 0.183 58.329 58.200 -0.091 0.000 0.960 416 S CB 0.655 63.820 63.200 -0.059 0.000 0.822 416 S HN 0.239 nan 8.310 nan 0.000 0.472 417 A N 1.287 123.921 122.820 -0.309 0.000 2.209 417 A HA 0.476 4.796 4.320 -0.000 0.000 0.212 417 A C 1.360 178.530 177.584 -0.690 0.000 1.158 417 A CA 0.330 51.999 52.037 -0.614 0.000 0.742 417 A CB -0.968 17.423 19.000 -1.015 0.000 0.790 417 A HN 0.671 nan 8.150 nan 0.000 0.472 418 G N 0.136 108.715 108.800 -0.369 0.000 2.441 418 G HA2 0.440 4.400 3.960 -0.000 0.000 0.243 418 G HA3 0.440 4.400 3.960 -0.000 0.000 0.243 418 G C -0.097 174.665 174.900 -0.229 0.000 1.281 418 G CA -0.391 44.590 45.100 -0.198 0.000 0.854 418 G HN 0.277 nan 8.290 nan 0.000 0.560 419 R N 1.258 121.625 120.500 -0.222 0.000 2.628 419 R HA 0.471 4.811 4.340 -0.000 0.000 0.288 419 R C -0.976 175.327 176.300 0.005 0.000 0.980 419 R CA -0.758 55.221 56.100 -0.201 0.000 0.891 419 R CB 2.242 32.185 30.300 -0.596 0.000 1.188 419 R HN 0.472 nan 8.270 nan 0.000 0.450 420 I N 2.015 122.621 120.570 0.060 0.000 2.447 420 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 420 I C -0.549 175.646 176.117 0.129 0.000 1.023 420 I CA -1.006 60.359 61.300 0.109 0.000 1.083 420 I CB 2.350 40.390 38.000 0.066 0.000 1.245 420 I HN 0.073 nan 8.210 nan 0.000 0.434 421 V N 4.952 124.966 119.914 0.167 0.000 2.487 421 V HA 0.522 4.642 4.120 -0.000 0.000 0.298 421 V C 0.006 176.133 176.094 0.055 0.000 1.028 421 V CA -0.455 61.916 62.300 0.118 0.000 0.860 421 V CB 1.904 33.819 31.823 0.154 0.000 0.991 421 V HN 0.865 nan 8.190 nan 0.000 0.427 422 S N 3.989 119.654 115.700 -0.057 0.000 2.664 422 S HA 0.873 5.343 4.470 -0.000 0.000 0.304 422 S C -1.116 173.298 174.600 -0.311 0.000 1.099 422 S CA -0.632 57.541 58.200 -0.044 0.000 1.003 422 S CB 1.874 65.067 63.200 -0.011 0.000 1.092 422 S HN 0.298 nan 8.310 nan 0.000 0.525 423 F N 1.158 121.128 119.950 0.034 0.000 2.529 423 F HA 0.416 4.943 4.527 -0.000 0.000 0.320 423 F C 0.085 175.883 175.800 -0.004 0.000 1.118 423 F CA -0.770 57.247 58.000 0.029 0.000 0.915 423 F CB 1.719 40.727 39.000 0.013 0.000 1.161 423 F HN 0.761 nan 8.300 nan 0.000 0.445 424 D N 1.337 121.799 120.400 0.103 0.000 2.423 424 D HA 0.438 5.078 4.640 -0.000 0.000 0.255 424 D C 1.128 177.472 176.300 0.074 0.000 1.174 424 D CA -0.387 53.643 54.000 0.050 0.000 1.008 424 D CB 0.570 41.365 40.800 -0.008 0.000 1.101 424 D HN 0.517 nan 8.370 nan 0.000 0.516 425 A N 0.221 123.061 122.820 0.034 0.000 1.948 425 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 425 A C 2.104 179.708 177.584 0.034 0.000 1.177 425 A CA 2.377 54.429 52.037 0.026 0.000 0.636 425 A CB -1.431 17.574 19.000 0.008 0.000 0.815 425 A HN 0.736 nan 8.150 nan 0.000 0.449 426 A N -1.991 120.850 122.820 0.035 0.000 2.235 426 A HA 0.400 4.720 4.320 -0.000 0.000 0.208 426 A C 1.771 179.401 177.584 0.075 0.000 1.172 426 A CA 1.219 53.279 52.037 0.039 0.000 0.786 426 A CB -1.026 17.987 19.000 0.021 0.000 0.804 426 A HN 2.009 nan 8.150 nan 0.000 0.479 427 G N -1.996 106.878 108.800 0.123 0.000 2.132 427 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.234 427 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.234 427 G C 0.532 175.637 174.900 0.341 0.000 0.989 427 G CA 0.132 45.360 45.100 0.214 0.000 0.676 427 G HN 1.400 nan 8.290 nan 0.000 0.522 428 G N 0.335 109.261 108.800 0.210 0.000 2.338 428 G HA2 0.547 4.507 3.960 -0.000 0.000 0.298 428 G HA3 0.547 4.507 3.960 -0.000 0.000 0.298 428 G C 0.696 175.557 174.900 -0.065 0.000 1.140 428 G CA -0.209 44.948 45.100 0.094 0.000 0.860 428 G HN 0.884 nan 8.290 nan 0.000 0.470 429 W N 2.202 123.328 121.300 -0.290 0.000 2.184 429 W HA 0.530 5.190 4.660 -0.000 0.000 0.338 429 W C -0.826 175.460 176.519 -0.389 0.000 1.257 429 W CA -1.026 55.897 57.345 -0.704 0.000 1.243 429 W CB 0.574 29.661 29.460 -0.623 0.000 1.122 429 W HN 0.292 nan 8.180 nan 0.000 0.585 430 N N 2.535 121.103 118.700 -0.219 0.000 2.500 430 N HA 0.316 5.056 4.740 -0.000 0.000 0.291 430 N C -1.335 174.179 175.510 0.007 0.000 1.092 430 N CA -0.566 52.365 53.050 -0.199 0.000 0.890 430 N CB 1.676 40.039 38.487 -0.206 0.000 1.466 430 N HN 0.410 nan 8.380 nan 0.000 0.507 431 I N 1.746 122.367 120.570 0.086 0.000 2.396 431 I HA 0.059 4.229 4.170 -0.000 0.000 0.289 431 I C 0.788 176.914 176.117 0.015 0.000 1.056 431 I CA -0.422 60.957 61.300 0.132 0.000 1.365 431 I CB 0.813 38.944 38.000 0.218 0.000 1.407 431 I HN 0.414 nan 8.210 nan 0.000 0.509 432 E N 6.128 126.327 120.200 -0.001 0.000 2.316 432 E HA 0.075 4.425 4.350 -0.000 0.000 0.275 432 E C -0.258 176.299 176.600 -0.072 0.000 1.029 432 E CA 0.315 56.677 56.400 -0.063 0.000 0.871 432 E CB 0.701 30.356 29.700 -0.075 0.000 1.022 432 E HN 0.534 nan 8.360 nan 0.000 0.418 433 E N 3.396 123.533 120.200 -0.105 0.000 2.660 433 E HA 0.103 4.453 4.350 -0.000 0.000 0.216 433 E C -0.031 176.490 176.600 -0.131 0.000 0.986 433 E CA 0.027 56.373 56.400 -0.091 0.000 1.037 433 E CB 0.614 30.275 29.700 -0.065 0.000 1.041 433 E HN 0.586 nan 8.360 nan 0.000 0.480 434 E N -0.144 119.916 120.200 -0.234 0.000 2.481 434 E HA 0.115 4.465 4.350 -0.000 0.000 0.198 434 E C 1.091 177.402 176.600 -0.481 0.000 1.027 434 E CA 0.316 56.512 56.400 -0.339 0.000 0.900 434 E CB 0.927 30.355 29.700 -0.452 0.000 0.993 434 E HN 0.356 nan 8.360 nan 0.000 0.482 435 G N 1.025 109.608 108.800 -0.361 0.000 2.279 435 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.223 435 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.223 435 G C -0.096 174.631 174.900 -0.288 0.000 1.015 435 G CA 0.369 45.283 45.100 -0.309 0.000 0.621 435 G HN 0.304 nan 8.290 nan 0.000 0.506 436 Y N -1.577 118.523 120.300 -0.334 0.000 2.670 436 Y HA 0.885 5.435 4.550 -0.000 0.000 0.334 436 Y C -0.615 175.220 175.900 -0.108 0.000 1.185 436 Y CA -1.132 56.850 58.100 -0.196 0.000 1.053 436 Y CB 1.127 39.435 38.460 -0.254 0.000 1.298 436 Y HN 0.476 nan 8.280 nan 0.000 0.459 437 Q N 1.158 121.050 119.800 0.154 0.000 2.647 437 Q HA 0.829 5.169 4.340 -0.000 0.000 0.283 437 Q C -2.132 173.947 176.000 0.131 0.000 0.943 437 Q CA -0.177 55.682 55.803 0.093 0.000 0.813 437 Q CB 2.435 31.183 28.738 0.017 0.000 1.477 437 Q HN 1.348 nan 8.270 nan 0.000 0.393 438 A N 1.008 123.888 122.820 0.101 0.000 2.539 438 A HA 0.878 5.198 4.320 -0.000 0.000 0.296 438 A C -1.300 176.320 177.584 0.059 0.000 1.073 438 A CA -0.035 52.054 52.037 0.087 0.000 0.700 438 A CB 1.415 20.472 19.000 0.094 0.000 1.296 438 A HN 1.270 nan 8.150 nan 0.000 0.405 439 V N -1.083 118.864 119.914 0.055 0.000 2.962 439 V HA 1.036 5.155 4.120 -0.000 0.000 0.313 439 V C 0.284 176.400 176.094 0.036 0.000 1.099 439 V CA 0.098 62.422 62.300 0.039 0.000 0.971 439 V CB 0.903 32.750 31.823 0.040 0.000 1.028 439 V HN 2.886 nan 8.190 nan 0.000 0.430 440 G N 2.464 111.278 108.800 0.023 0.000 2.434 440 G HA2 0.093 4.053 3.960 -0.000 0.000 0.671 440 G HA3 0.093 4.053 3.960 -0.000 0.000 0.671 440 G C 0.537 175.452 174.900 0.025 0.000 1.280 440 G CA 0.337 45.452 45.100 0.024 0.000 0.975 440 G HN 2.251 nan 8.290 nan 0.000 0.510 441 S N -1.215 114.505 115.700 0.034 0.000 2.469 441 S HA 0.204 4.674 4.470 -0.000 0.000 0.238 441 S C 1.994 176.650 174.600 0.093 0.000 0.998 441 S CA 1.885 60.113 58.200 0.047 0.000 0.957 441 S CB 0.062 63.292 63.200 0.050 0.000 0.764 441 S HN 2.155 nan 8.310 nan 0.000 0.514 442 G N 1.028 109.899 108.800 0.118 0.000 3.453 442 G HA2 0.247 4.207 3.960 -0.000 0.000 0.263 442 G HA3 0.247 4.207 3.960 -0.000 0.000 0.263 442 G C 1.201 176.200 174.900 0.165 0.000 1.060 442 G CA 0.328 45.568 45.100 0.234 0.000 0.793 442 G HN 0.620 nan 8.290 nan 0.000 0.532 443 S N 0.457 116.193 115.700 0.060 0.000 2.400 443 S HA -0.079 4.391 4.470 -0.000 0.000 0.232 443 S C 2.129 176.725 174.600 -0.006 0.000 1.025 443 S CA 0.681 58.902 58.200 0.035 0.000 0.993 443 S CB -0.186 63.026 63.200 0.019 0.000 0.808 443 S HN 0.068 nan 8.310 nan 0.000 0.478 444 L N 0.282 121.423 121.223 -0.137 0.000 2.156 444 L HA 0.273 4.613 4.340 -0.000 0.000 0.208 444 L C 2.173 178.953 176.870 -0.150 0.000 1.095 444 L CA 1.113 55.824 54.840 -0.215 0.000 0.770 444 L CB -1.673 40.141 42.059 -0.408 0.000 0.914 444 L HN 0.287 nan 8.230 nan 0.000 0.439 445 F N -0.224 119.737 119.950 0.018 0.000 2.206 445 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 445 F C 2.469 178.279 175.800 0.015 0.000 1.090 445 F CA 0.869 58.877 58.000 0.013 0.000 1.323 445 F CB -1.176 37.827 39.000 0.004 0.000 1.028 445 F HN 0.047 nan 8.300 nan 0.000 0.492 446 A N 0.055 123.001 122.820 0.209 0.000 1.930 446 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 446 A C 2.246 179.868 177.584 0.064 0.000 1.175 446 A CA 1.414 53.523 52.037 0.120 0.000 0.627 446 A CB -0.518 18.546 19.000 0.107 0.000 0.815 446 A HN 0.297 nan 8.150 nan 0.000 0.443 447 K N -0.275 120.173 120.400 0.080 0.000 2.103 447 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 447 K C 2.218 178.855 176.600 0.061 0.000 1.052 447 K CA 1.297 57.647 56.287 0.104 0.000 0.945 447 K CB -0.111 32.489 32.500 0.168 0.000 0.722 447 K HN 0.396 nan 8.250 nan 0.000 0.443 448 S N 0.548 116.288 115.700 0.067 0.000 2.428 448 S HA -0.105 4.365 4.470 -0.000 0.000 0.230 448 S C 1.972 176.596 174.600 0.040 0.000 1.014 448 S CA 1.125 59.364 58.200 0.065 0.000 0.957 448 S CB -0.047 63.203 63.200 0.083 0.000 0.784 448 S HN 0.300 nan 8.310 nan 0.000 0.499 449 S N 1.436 117.158 115.700 0.036 0.000 2.357 449 S HA 0.029 4.499 4.470 -0.000 0.000 0.221 449 S C 1.911 176.471 174.600 -0.066 0.000 1.031 449 S CA 0.903 59.114 58.200 0.018 0.000 0.982 449 S CB -0.308 62.923 63.200 0.051 0.000 0.853 449 S HN 0.429 nan 8.310 nan 0.000 0.458 450 M N 0.996 120.480 119.600 -0.193 0.000 2.213 450 M HA -0.083 4.397 4.480 -0.000 0.000 0.263 450 M C 2.332 178.353 176.300 -0.465 0.000 1.062 450 M CA 1.382 56.423 55.300 -0.433 0.000 1.105 450 M CB -0.316 31.751 32.600 -0.888 0.000 1.385 450 M HN 0.329 nan 8.290 nan 0.000 0.417 451 K N 0.582 120.800 120.400 -0.303 0.000 2.063 451 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 451 K C 1.734 178.362 176.600 0.047 0.000 1.048 451 K CA 1.261 57.544 56.287 -0.006 0.000 0.928 451 K CB 0.142 32.705 32.500 0.106 0.000 0.713 451 K HN 0.153 nan 8.250 nan 0.000 0.442 452 K N 0.211 120.624 120.400 0.021 0.000 2.365 452 K HA 0.017 4.337 4.320 -0.000 0.000 0.197 452 K C 1.751 178.374 176.600 0.038 0.000 1.042 452 K CA 0.581 56.892 56.287 0.040 0.000 0.987 452 K CB 0.348 32.869 32.500 0.035 0.000 0.779 452 K HN 0.270 nan 8.250 nan 0.000 0.484 453 L N -1.094 120.143 121.223 0.023 0.000 2.638 453 L HA 0.093 4.433 4.340 -0.000 0.000 0.232 453 L C 1.900 178.808 176.870 0.064 0.000 1.099 453 L CA -0.057 54.800 54.840 0.028 0.000 0.883 453 L CB -0.163 41.902 42.059 0.009 0.000 1.136 453 L HN -0.039 nan 8.230 nan 0.000 0.492 454 Y N 1.829 122.090 120.300 -0.064 0.000 2.256 454 Y HA -0.304 4.246 4.550 -0.000 0.000 0.288 454 Y C 2.828 178.753 175.900 0.040 0.000 1.155 454 Y CA 1.437 59.531 58.100 -0.011 0.000 1.203 454 Y CB -0.178 38.304 38.460 0.038 0.000 0.980 454 Y HN 0.283 nan 8.280 nan 0.000 0.530 455 S N -0.693 115.000 115.700 -0.011 0.000 2.469 455 S HA -0.246 4.224 4.470 -0.000 0.000 0.238 455 S C 1.562 176.099 174.600 -0.104 0.000 0.998 455 S CA 1.405 59.563 58.200 -0.070 0.000 0.957 455 S CB -0.536 62.669 63.200 0.008 0.000 0.764 455 S HN 0.693 nan 8.310 nan 0.000 0.514 456 Q N 0.526 120.274 119.800 -0.086 0.000 2.451 456 Q HA 0.219 4.559 4.340 -0.000 0.000 0.206 456 Q C -0.316 175.624 176.000 -0.100 0.000 0.947 456 Q CA 0.128 55.888 55.803 -0.072 0.000 0.937 456 Q CB 0.132 28.847 28.738 -0.039 0.000 1.025 456 Q HN 0.406 nan 8.270 nan 0.000 0.511 457 V N 2.004 121.809 119.914 -0.182 0.000 2.405 457 V HA 0.036 4.156 4.120 -0.000 0.000 0.264 457 V C 0.993 177.007 176.094 -0.133 0.000 1.048 457 V CA 0.721 62.925 62.300 -0.160 0.000 0.966 457 V CB 0.919 32.615 31.823 -0.212 0.000 1.015 457 V HN 0.356 nan 8.190 nan 0.000 0.477 458 T N -0.830 113.685 114.554 -0.065 0.000 3.016 458 T HA 0.271 4.621 4.350 -0.000 0.000 0.271 458 T C 0.044 174.752 174.700 0.013 0.000 0.968 458 T CA 0.212 62.295 62.100 -0.028 0.000 0.891 458 T CB 0.299 69.146 68.868 -0.035 0.000 1.149 458 T HN 0.703 nan 8.240 nan 0.000 0.524 459 D N -0.834 119.553 120.400 -0.022 0.000 2.792 459 D HA 0.302 4.942 4.640 -0.000 0.000 0.335 459 D C 1.285 177.309 176.300 -0.461 0.000 1.353 459 D CA -0.126 53.824 54.000 -0.083 0.000 0.839 459 D CB 0.621 41.375 40.800 -0.077 0.000 1.396 459 D HN -0.014 nan 8.370 nan 0.000 0.479 460 G N -0.275 108.071 108.800 -0.756 0.000 2.446 460 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 460 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 460 G C 1.047 175.665 174.900 -0.470 0.000 1.168 460 G CA 1.572 46.056 45.100 -1.027 0.000 0.771 460 G HN 0.648 nan 8.290 nan 0.000 0.551 461 D N 0.417 120.653 120.400 -0.273 0.000 2.144 461 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 461 D C 2.768 178.990 176.300 -0.131 0.000 0.978 461 D CA 1.695 55.597 54.000 -0.165 0.000 0.833 461 D CB -0.056 40.675 40.800 -0.115 0.000 0.961 461 D HN 0.372 nan 8.370 nan 0.000 0.470 462 S N -1.021 114.602 115.700 -0.129 0.000 2.406 462 S HA 0.018 4.488 4.470 -0.000 0.000 0.228 462 S C 2.250 176.811 174.600 -0.065 0.000 1.020 462 S CA 0.767 58.916 58.200 -0.084 0.000 0.965 462 S CB -0.740 62.417 63.200 -0.073 0.000 0.798 462 S HN 0.302 nan 8.310 nan 0.000 0.488 463 G N 2.313 111.054 108.800 -0.099 0.000 2.421 463 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 463 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 463 G C 1.359 176.267 174.900 0.012 0.000 1.171 463 G CA 1.030 46.124 45.100 -0.010 0.000 0.775 463 G HN 0.473 nan 8.290 nan 0.000 0.543 464 L N 0.689 121.883 121.223 -0.049 0.000 2.042 464 L HA 0.018 4.358 4.340 -0.000 0.000 0.210 464 L C 2.680 179.547 176.870 -0.006 0.000 1.076 464 L CA 2.246 57.075 54.840 -0.018 0.000 0.749 464 L CB -0.537 41.491 42.059 -0.051 0.000 0.893 464 L HN 0.215 nan 8.230 nan 0.000 0.432 465 R N -0.798 119.686 120.500 -0.027 0.000 2.081 465 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 465 R C 2.071 178.370 176.300 -0.001 0.000 1.131 465 R CA 1.936 58.022 56.100 -0.023 0.000 0.960 465 R CB -0.395 29.881 30.300 -0.040 0.000 0.856 465 R HN 0.384 nan 8.270 nan 0.000 0.436 466 V N 1.238 121.160 119.914 0.012 0.000 2.407 466 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 466 V C 2.537 178.660 176.094 0.048 0.000 1.055 466 V CA 1.782 64.100 62.300 0.030 0.000 1.049 466 V CB -0.632 31.221 31.823 0.049 0.000 0.662 466 V HN 0.503 nan 8.190 nan 0.000 0.455 467 A N -0.269 122.588 122.820 0.062 0.000 1.898 467 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 467 A C 2.358 179.986 177.584 0.074 0.000 1.181 467 A CA 1.970 54.052 52.037 0.075 0.000 0.620 467 A CB -0.558 18.495 19.000 0.088 0.000 0.819 467 A HN 0.350 nan 8.150 nan 0.000 0.442 468 V N -0.186 119.765 119.914 0.063 0.000 2.427 468 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 468 V C 2.460 178.617 176.094 0.104 0.000 1.051 468 V CA 2.203 64.550 62.300 0.079 0.000 1.048 468 V CB -0.638 31.216 31.823 0.052 0.000 0.666 468 V HN 0.758 nan 8.190 nan 0.000 0.456 469 E N 0.269 120.511 120.200 0.070 0.000 2.106 469 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 469 E C 2.257 178.938 176.600 0.134 0.000 0.984 469 E CA 1.138 57.589 56.400 0.085 0.000 0.806 469 E CB -0.218 29.496 29.700 0.024 0.000 0.750 469 E HN 0.554 nan 8.360 nan 0.000 0.458 470 A N 0.970 123.844 122.820 0.090 0.000 1.908 470 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 470 A C 2.163 179.810 177.584 0.106 0.000 1.181 470 A CA 1.121 53.207 52.037 0.082 0.000 0.627 470 A CB -0.652 18.375 19.000 0.045 0.000 0.818 470 A HN 0.313 nan 8.150 nan 0.000 0.445 471 L N -2.333 118.958 121.223 0.113 0.000 2.093 471 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 471 L C 2.570 179.499 176.870 0.099 0.000 1.085 471 L CA 1.628 56.530 54.840 0.102 0.000 0.755 471 L CB -0.544 41.576 42.059 0.102 0.000 0.904 471 L HN 0.609 nan 8.230 nan 0.000 0.435 472 Y N 0.888 121.205 120.300 0.027 0.000 2.200 472 Y HA -0.269 4.281 4.550 0.000 0.000 0.290 472 Y C 2.350 178.245 175.900 -0.007 0.000 1.137 472 Y CA 1.674 59.782 58.100 0.013 0.000 1.163 472 Y CB -0.058 38.412 38.460 0.017 0.000 0.988 472 Y HN 0.189 nan 8.280 nan 0.000 0.518 473 D N -0.127 120.348 120.400 0.126 0.000 2.178 473 D HA -0.126 4.513 4.640 -0.000 0.000 0.202 473 D C 2.211 178.472 176.300 -0.064 0.000 0.974 473 D CA 1.202 55.221 54.000 0.032 0.000 0.841 473 D CB -0.283 40.577 40.800 0.100 0.000 0.953 473 D HN 0.490 nan 8.370 nan 0.000 0.478 474 A N 1.159 123.984 122.820 0.009 0.000 1.898 474 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 474 A C 2.321 179.852 177.584 -0.088 0.000 1.181 474 A CA 2.018 54.083 52.037 0.047 0.000 0.620 474 A CB -0.585 18.477 19.000 0.104 0.000 0.819 474 A HN 0.227 nan 8.150 nan 0.000 0.442 475 A N -0.481 122.255 122.820 -0.139 0.000 1.969 475 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 475 A C 1.824 179.238 177.584 -0.283 0.000 1.169 475 A CA 1.958 53.877 52.037 -0.197 0.000 0.635 475 A CB -0.555 18.317 19.000 -0.215 0.000 0.810 475 A HN 0.457 nan 8.150 nan 0.000 0.445 476 D N -0.299 119.878 120.400 -0.371 0.000 2.178 476 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 476 D C 0.863 176.952 176.300 -0.350 0.000 0.974 476 D CA 1.260 55.042 54.000 -0.364 0.000 0.841 476 D CB -0.011 40.583 40.800 -0.342 0.000 0.953 476 D HN 0.401 nan 8.370 nan 0.000 0.478 477 D N -0.937 119.166 120.400 -0.494 0.000 2.449 477 D HA 0.037 4.677 4.640 -0.000 0.000 0.210 477 D C -0.372 175.581 176.300 -0.578 0.000 1.094 477 D CA 0.051 53.603 54.000 -0.746 0.000 0.846 477 D CB 0.603 40.481 40.800 -1.537 0.000 1.003 477 D HN 0.159 nan 8.370 nan 0.000 0.504 478 D N 0.013 120.223 120.400 -0.316 0.000 2.471 478 D HA 0.075 4.714 4.640 -0.000 0.000 0.245 478 D C 1.158 177.423 176.300 -0.057 0.000 1.116 478 D CA -0.414 53.553 54.000 -0.056 0.000 0.853 478 D CB 1.428 42.309 40.800 0.135 0.000 1.123 478 D HN -0.193 nan 8.370 nan 0.000 0.540 479 S N 2.481 118.157 115.700 -0.040 0.000 2.507 479 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 479 S C 1.689 176.276 174.600 -0.022 0.000 0.988 479 S CA 0.642 58.817 58.200 -0.041 0.000 0.944 479 S CB -0.064 63.117 63.200 -0.032 0.000 0.762 479 S HN 0.434 nan 8.310 nan 0.000 0.526 480 A N 0.624 123.444 122.820 -0.000 0.000 2.218 480 A HA 0.339 4.659 4.320 -0.000 0.000 0.209 480 A C 0.933 178.519 177.584 0.004 0.000 1.168 480 A CA 0.230 52.271 52.037 0.006 0.000 0.804 480 A CB -0.181 18.832 19.000 0.022 0.000 0.834 480 A HN 0.445 nan 8.150 nan 0.000 0.482 481 T N 0.639 115.191 114.554 -0.003 0.000 2.771 481 T HA 0.510 4.860 4.350 -0.000 0.000 0.281 481 T C 0.343 175.022 174.700 -0.035 0.000 0.982 481 T CA -0.021 62.076 62.100 -0.006 0.000 0.978 481 T CB 1.491 70.366 68.868 0.011 0.000 0.930 481 T HN 0.311 nan 8.240 nan 0.000 0.447 482 G N 1.909 110.691 108.800 -0.029 0.000 2.355 482 G HA2 0.518 4.478 3.960 -0.000 0.000 0.276 482 G HA3 0.518 4.478 3.960 -0.000 0.000 0.276 482 G C 0.529 175.395 174.900 -0.056 0.000 1.198 482 G CA -0.579 44.493 45.100 -0.047 0.000 0.876 482 G HN 0.861 nan 8.290 nan 0.000 0.478 483 G N 2.073 110.820 108.800 -0.088 0.000 2.616 483 G HA2 0.523 4.483 3.960 -0.000 0.000 0.268 483 G HA3 0.523 4.483 3.960 -0.000 0.000 0.268 483 G C -2.367 172.509 174.900 -0.041 0.000 1.213 483 G CA -1.026 44.025 45.100 -0.082 0.000 0.926 483 G HN 0.515 nan 8.290 nan 0.000 0.523 484 P HA 0.111 nan 4.420 nan 0.000 0.264 484 P C -0.814 176.372 177.300 -0.191 0.000 1.193 484 P CA 0.133 63.202 63.100 -0.051 0.000 0.763 484 P CB 0.765 32.606 31.700 0.236 0.000 0.810 485 D N 3.262 123.405 120.400 -0.428 0.000 2.473 485 D HA 0.118 4.758 4.640 -0.000 0.000 0.226 485 D C 0.928 177.008 176.300 -0.367 0.000 1.089 485 D CA -0.200 53.618 54.000 -0.303 0.000 0.883 485 D CB 0.454 41.106 40.800 -0.247 0.000 1.029 485 D HN 0.206 nan 8.370 nan 0.000 0.517 486 L N 2.642 123.770 121.223 -0.159 0.000 2.217 486 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 486 L C 2.189 179.048 176.870 -0.018 0.000 1.107 486 L CA 0.326 55.151 54.840 -0.026 0.000 0.783 486 L CB -0.063 42.034 42.059 0.064 0.000 0.919 486 L HN 0.296 nan 8.230 nan 0.000 0.442 487 V N 0.085 119.972 119.914 -0.045 0.000 2.307 487 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 487 V C 2.378 178.451 176.094 -0.036 0.000 1.045 487 V CA 1.712 63.995 62.300 -0.029 0.000 1.024 487 V CB -0.486 31.319 31.823 -0.031 0.000 0.651 487 V HN 0.432 nan 8.190 nan 0.000 0.449 488 R N -0.095 120.361 120.500 -0.072 0.000 2.280 488 R HA 0.254 4.594 4.340 -0.000 0.000 0.195 488 R C 1.445 177.708 176.300 -0.061 0.000 0.935 488 R CA 0.640 56.702 56.100 -0.063 0.000 1.033 488 R CB 0.182 30.437 30.300 -0.075 0.000 0.964 488 R HN 0.574 nan 8.270 nan 0.000 0.489 489 G N 2.076 110.816 108.800 -0.100 0.000 2.256 489 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.272 489 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.272 489 G C -0.089 174.720 174.900 -0.151 0.000 1.076 489 G CA -0.083 45.010 45.100 -0.011 0.000 0.882 489 G HN 0.230 nan 8.290 nan 0.000 0.497 490 I N -0.491 119.781 120.570 -0.497 0.000 2.404 490 I HA 0.736 4.906 4.170 -0.000 0.000 0.293 490 I C -0.014 175.661 176.117 -0.737 0.000 0.992 490 I CA -0.972 60.105 61.300 -0.371 0.000 1.149 490 I CB 1.233 39.115 38.000 -0.197 0.000 1.315 490 I HN 0.008 nan 8.210 nan 0.000 0.446 491 F N 5.072 125.028 119.950 0.010 0.000 2.629 491 F HA 0.557 5.084 4.527 0.000 0.000 0.316 491 F C -2.340 173.467 175.800 0.012 0.000 1.081 491 F CA -2.388 55.621 58.000 0.016 0.000 0.954 491 F CB 1.086 40.095 39.000 0.014 0.000 1.337 491 F HN 0.175 nan 8.300 nan 0.000 0.474 492 P HA 0.101 nan 4.420 nan 0.000 0.268 492 P C -0.514 176.846 177.300 0.099 0.000 1.208 492 P CA -0.031 63.140 63.100 0.118 0.000 0.777 492 P CB 0.411 32.183 31.700 0.120 0.000 0.875 493 T N -0.698 113.884 114.554 0.048 0.000 2.934 493 T HA 0.811 5.161 4.350 -0.000 0.000 0.283 493 T C -0.496 174.214 174.700 0.016 0.000 1.005 493 T CA -0.758 61.353 62.100 0.018 0.000 1.041 493 T CB 1.471 70.317 68.868 -0.037 0.000 1.042 493 T HN 0.453 nan 8.240 nan 0.000 0.505 494 A N 0.917 123.742 122.820 0.009 0.000 2.594 494 A HA 0.720 5.040 4.320 -0.000 0.000 0.295 494 A C -1.243 176.353 177.584 0.019 0.000 1.071 494 A CA -0.802 51.249 52.037 0.023 0.000 0.685 494 A CB 1.715 20.736 19.000 0.035 0.000 1.285 494 A HN 0.891 nan 8.150 nan 0.000 0.405 495 V N 1.597 121.537 119.914 0.043 0.000 2.735 495 V HA 0.651 4.771 4.120 -0.000 0.000 0.310 495 V C -0.751 175.394 176.094 0.084 0.000 1.061 495 V CA -0.425 61.906 62.300 0.053 0.000 0.913 495 V CB 1.864 33.724 31.823 0.063 0.000 1.005 495 V HN 0.830 nan 8.190 nan 0.000 0.428 496 I N 4.965 125.583 120.570 0.080 0.000 2.498 496 I HA 0.639 4.809 4.170 -0.000 0.000 0.290 496 I C -1.287 174.894 176.117 0.107 0.000 1.032 496 I CA -0.475 60.899 61.300 0.124 0.000 1.073 496 I CB 1.426 39.482 38.000 0.093 0.000 1.251 496 I HN 0.557 nan 8.210 nan 0.000 0.426 497 I N 6.847 127.503 120.570 0.145 0.000 2.499 497 I HA 0.499 4.668 4.170 -0.000 0.000 0.288 497 I C -1.302 174.822 176.117 0.012 0.000 1.048 497 I CA -0.529 60.818 61.300 0.078 0.000 1.062 497 I CB 1.733 39.818 38.000 0.142 0.000 1.238 497 I HN 0.524 nan 8.210 nan 0.000 0.426 498 D N 4.639 124.933 120.400 -0.177 0.000 2.837 498 D HA 0.460 5.100 4.640 -0.000 0.000 0.294 498 D C 0.871 176.620 176.300 -0.918 0.000 1.158 498 D CA -0.482 53.204 54.000 -0.523 0.000 1.073 498 D CB 0.809 41.520 40.800 -0.149 0.000 1.419 498 D HN 0.377 nan 8.370 nan 0.000 0.584 499 A N -0.581 121.709 122.820 -0.884 0.000 2.032 499 A HA -0.151 4.169 4.320 -0.000 0.000 0.221 499 A C 1.191 178.762 177.584 -0.021 0.000 1.165 499 A CA 1.749 53.527 52.037 -0.432 0.000 0.645 499 A CB -0.749 18.174 19.000 -0.128 0.000 0.807 499 A HN 0.517 nan 8.150 nan 0.000 0.453 500 D N -1.000 119.357 120.400 -0.072 0.000 2.340 500 D HA 0.363 5.003 4.640 -0.000 0.000 0.220 500 D C 1.078 177.298 176.300 -0.134 0.000 1.039 500 D CA 1.240 55.219 54.000 -0.034 0.000 0.866 500 D CB 0.253 41.026 40.800 -0.043 0.000 0.913 500 D HN 0.618 nan 8.370 nan 0.000 0.523 501 G N 0.398 109.054 108.800 -0.241 0.000 2.434 501 G HA2 0.158 4.117 3.960 -0.000 0.000 0.671 501 G HA3 0.158 4.117 3.960 -0.000 0.000 0.671 501 G C -0.925 173.807 174.900 -0.279 0.000 1.280 501 G CA -0.487 44.278 45.100 -0.559 0.000 0.975 501 G HN 0.323 nan 8.290 nan 0.000 0.510 502 A N -0.667 122.001 122.820 -0.254 0.000 2.289 502 A HA 0.896 5.216 4.320 -0.000 0.000 0.298 502 A C 0.449 177.997 177.584 -0.061 0.000 1.208 502 A CA 0.295 52.279 52.037 -0.088 0.000 0.845 502 A CB 0.705 19.685 19.000 -0.034 0.000 1.125 502 A HN 2.326 nan 8.150 nan 0.000 0.517 503 V N 0.082 119.983 119.914 -0.023 0.000 2.841 503 V HA 0.488 4.608 4.120 -0.000 0.000 0.310 503 V C -0.861 175.235 176.094 0.003 0.000 1.090 503 V CA -1.219 61.072 62.300 -0.015 0.000 0.930 503 V CB 1.936 33.745 31.823 -0.023 0.000 1.014 503 V HN 0.740 nan 8.190 nan 0.000 0.425 504 D N 2.229 122.630 120.400 0.001 0.000 2.390 504 D HA 0.321 4.961 4.640 -0.000 0.000 0.249 504 D C 0.025 176.323 176.300 -0.003 0.000 1.144 504 D CA 0.175 54.175 54.000 0.000 0.000 0.880 504 D CB 2.164 42.962 40.800 -0.003 0.000 1.182 504 D HN 0.479 nan 8.370 nan 0.000 0.451 505 V N 4.836 124.749 119.914 -0.002 0.000 2.555 505 V HA 0.112 4.232 4.120 -0.000 0.000 0.286 505 V C -1.768 174.318 176.094 -0.013 0.000 1.044 505 V CA -1.198 61.097 62.300 -0.008 0.000 1.026 505 V CB 0.812 32.631 31.823 -0.006 0.000 0.981 505 V HN 0.418 nan 8.190 nan 0.000 0.480 506 P HA 0.085 nan 4.420 nan 0.000 0.269 506 P C 0.873 178.155 177.300 -0.029 0.000 1.209 506 P CA -0.145 62.943 63.100 -0.021 0.000 0.776 506 P CB 0.643 32.326 31.700 -0.028 0.000 0.876 507 E N 1.432 121.622 120.200 -0.017 0.000 2.118 507 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 507 E C 1.544 178.085 176.600 -0.097 0.000 0.992 507 E CA 1.736 58.126 56.400 -0.017 0.000 0.804 507 E CB -0.058 29.663 29.700 0.034 0.000 0.741 507 E HN 0.539 nan 8.360 nan 0.000 0.458 508 S N 0.507 116.154 115.700 -0.088 0.000 2.370 508 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 508 S C 2.015 176.521 174.600 -0.157 0.000 1.033 508 S CA 1.231 59.357 58.200 -0.123 0.000 1.011 508 S CB -0.350 62.804 63.200 -0.076 0.000 0.852 508 S HN 0.106 nan 8.310 nan 0.000 0.457 509 R N 1.554 121.982 120.500 -0.120 0.000 2.073 509 R HA 0.250 4.590 4.340 -0.000 0.000 0.229 509 R C 2.091 178.300 176.300 -0.151 0.000 1.120 509 R CA 1.433 57.463 56.100 -0.117 0.000 0.967 509 R CB -1.067 29.184 30.300 -0.082 0.000 0.862 509 R HN 0.588 nan 8.270 nan 0.000 0.436 510 I N 0.319 120.799 120.570 -0.150 0.000 2.226 510 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 510 I C 2.261 178.159 176.117 -0.364 0.000 1.100 510 I CA 1.373 62.581 61.300 -0.153 0.000 1.374 510 I CB -0.377 37.589 38.000 -0.056 0.000 1.057 510 I HN 0.245 nan 8.210 nan 0.000 0.413 511 A N 0.376 122.813 122.820 -0.639 0.000 1.902 511 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 511 A C 2.214 179.409 177.584 -0.649 0.000 1.181 511 A CA 1.715 52.972 52.037 -1.300 0.000 0.623 511 A CB -0.539 17.792 19.000 -1.115 0.000 0.818 511 A HN 0.430 nan 8.150 nan 0.000 0.443 512 E N -0.127 119.860 120.200 -0.355 0.000 2.031 512 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 512 E C 1.962 178.465 176.600 -0.162 0.000 0.994 512 E CA 1.234 57.511 56.400 -0.205 0.000 0.800 512 E CB -0.305 29.307 29.700 -0.145 0.000 0.752 512 E HN 0.612 nan 8.360 nan 0.000 0.447 513 L N 0.558 121.689 121.223 -0.153 0.000 2.079 513 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 513 L C 2.551 179.363 176.870 -0.096 0.000 1.081 513 L CA 1.051 55.826 54.840 -0.108 0.000 0.752 513 L CB -0.493 41.515 42.059 -0.085 0.000 0.896 513 L HN 0.168 nan 8.230 nan 0.000 0.433 514 A N -0.161 122.604 122.820 -0.092 0.000 1.930 514 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 514 A C 2.446 180.027 177.584 -0.005 0.000 1.175 514 A CA 1.476 53.520 52.037 0.012 0.000 0.627 514 A CB -0.490 18.646 19.000 0.226 0.000 0.815 514 A HN 0.304 nan 8.150 nan 0.000 0.443 515 R N -0.571 119.912 120.500 -0.029 0.000 2.092 515 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 515 R C 2.282 178.548 176.300 -0.057 0.000 1.119 515 R CA 1.178 57.271 56.100 -0.011 0.000 0.970 515 R CB -0.302 29.988 30.300 -0.016 0.000 0.864 515 R HN 0.470 nan 8.270 nan 0.000 0.440 516 A N 0.678 123.450 122.820 -0.080 0.000 1.930 516 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 516 A C 2.046 179.561 177.584 -0.115 0.000 1.175 516 A CA 1.101 53.087 52.037 -0.084 0.000 0.627 516 A CB -0.358 18.595 19.000 -0.078 0.000 0.815 516 A HN 0.297 nan 8.150 nan 0.000 0.443 517 I N -0.378 120.094 120.570 -0.163 0.000 2.252 517 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 517 I C 2.239 178.157 176.117 -0.332 0.000 1.102 517 I CA 1.158 62.296 61.300 -0.269 0.000 1.385 517 I CB -0.233 37.539 38.000 -0.379 0.000 1.064 517 I HN 0.301 nan 8.210 nan 0.000 0.414 518 I N 0.440 120.840 120.570 -0.283 0.000 2.252 518 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 518 I C 2.405 178.459 176.117 -0.105 0.000 1.102 518 I CA 1.483 62.675 61.300 -0.179 0.000 1.385 518 I CB -0.340 37.633 38.000 -0.044 0.000 1.064 518 I HN 0.215 nan 8.210 nan 0.000 0.414 519 E N 0.499 120.646 120.200 -0.089 0.000 2.077 519 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 519 E C 2.302 178.850 176.600 -0.087 0.000 0.989 519 E CA 1.695 58.051 56.400 -0.074 0.000 0.800 519 E CB -0.024 29.641 29.700 -0.058 0.000 0.746 519 E HN 0.398 nan 8.360 nan 0.000 0.452 520 S N 0.676 116.321 115.700 -0.090 0.000 2.368 520 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 520 S C 1.814 176.367 174.600 -0.078 0.000 1.029 520 S CA 0.646 58.803 58.200 -0.071 0.000 0.988 520 S CB -0.100 63.066 63.200 -0.057 0.000 0.838 520 S HN 0.148 nan 8.310 nan 0.000 0.462 521 R N 1.513 121.954 120.500 -0.097 0.000 2.081 521 R HA 0.028 4.368 4.340 -0.000 0.000 0.235 521 R C 2.685 178.946 176.300 -0.065 0.000 1.131 521 R CA 1.277 57.340 56.100 -0.061 0.000 0.960 521 R CB -1.461 28.815 30.300 -0.040 0.000 0.856 521 R HN 0.455 nan 8.270 nan 0.000 0.436 522 S N -0.109 115.541 115.700 -0.082 0.000 2.382 522 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 522 S C 1.987 176.467 174.600 -0.199 0.000 1.027 522 S CA 1.513 59.651 58.200 -0.103 0.000 0.991 522 S CB -0.347 62.803 63.200 -0.083 0.000 0.823 522 S HN 0.540 nan 8.310 nan 0.000 0.469 523 G N 0.447 109.093 108.800 -0.256 0.000 2.394 523 G HA2 0.059 4.019 3.960 -0.000 0.000 0.215 523 G HA3 0.059 4.019 3.960 -0.000 0.000 0.215 523 G C 1.653 176.107 174.900 -0.743 0.000 1.165 523 G CA 0.767 45.542 45.100 -0.541 0.000 0.784 523 G HN 0.655 nan 8.290 nan 0.000 0.535 524 A N 0.729 123.384 122.820 -0.275 0.000 1.972 524 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 524 A C 1.986 179.547 177.584 -0.039 0.000 1.169 524 A CA 2.128 54.148 52.037 -0.030 0.000 0.635 524 A CB -0.460 18.573 19.000 0.054 0.000 0.810 524 A HN 0.407 nan 8.150 nan 0.000 0.446 525 D N -1.301 119.040 120.400 -0.097 0.000 2.117 525 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 525 D C 1.950 178.210 176.300 -0.067 0.000 0.982 525 D CA 1.760 55.727 54.000 -0.055 0.000 0.828 525 D CB 0.046 40.818 40.800 -0.046 0.000 0.967 525 D HN 0.354 nan 8.370 nan 0.000 0.464 526 T N -0.311 114.143 114.554 -0.166 0.000 2.788 526 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 526 T C 1.423 176.109 174.700 -0.024 0.000 1.044 526 T CA 0.800 62.813 62.100 -0.144 0.000 1.139 526 T CB -0.360 68.350 68.868 -0.264 0.000 0.867 526 T HN 0.134 nan 8.240 nan 0.000 0.454 527 F N 1.544 121.494 119.950 0.001 0.000 2.186 527 F HA 0.147 4.674 4.527 0.000 0.000 0.299 527 F C 2.668 178.469 175.800 0.002 0.000 1.090 527 F CA 0.326 58.326 58.000 0.000 0.000 1.307 527 F CB -1.369 37.630 39.000 -0.001 0.000 1.019 527 F HN 0.229 nan 8.300 nan 0.000 0.489 528 G N -0.828 108.087 108.800 0.192 0.000 2.443 528 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.219 528 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.219 528 G C 0.970 175.913 174.900 0.072 0.000 1.131 528 G CA 0.790 45.956 45.100 0.109 0.000 0.775 528 G HN 0.443 nan 8.290 nan 0.000 0.547 529 S N 0.000 115.736 115.700 0.060 0.000 2.498 529 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 529 S CA 0.000 58.224 58.200 0.039 0.000 1.107 529 S CB 0.000 63.212 63.200 0.020 0.000 0.593 529 S HN 0.000 nan 8.310 nan 0.000 0.517