REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3mfe_1_L DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAAMQGLLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 302 T HA 0.000 nan 4.350 nan 0.000 0.228 302 T C 0.000 174.724 174.700 0.040 0.000 1.109 302 T CA 0.000 62.125 62.100 0.041 0.000 1.349 302 T CB 0.000 68.904 68.868 0.060 0.000 0.612 303 I N 2.506 123.102 120.570 0.043 0.000 2.498 303 I HA 0.685 4.855 4.170 0.000 0.000 0.290 303 I C -0.203 175.952 176.117 0.063 0.000 1.032 303 I CA -0.927 60.402 61.300 0.048 0.000 1.073 303 I CB 2.038 40.063 38.000 0.041 0.000 1.251 303 I HN 0.588 nan 8.210 nan 0.000 0.426 304 V N 2.672 122.630 119.914 0.073 0.000 2.960 304 V HA 1.053 5.173 4.120 0.000 0.000 0.315 304 V C -0.493 175.663 176.094 0.103 0.000 1.087 304 V CA -0.701 61.653 62.300 0.090 0.000 0.982 304 V CB 1.750 33.626 31.823 0.089 0.000 1.039 304 V HN 0.875 nan 8.190 nan 0.000 0.437 305 A N 3.630 126.523 122.820 0.122 0.000 2.517 305 A HA 0.904 5.224 4.320 0.000 0.000 0.297 305 A C -1.187 176.493 177.584 0.161 0.000 1.050 305 A CA -0.485 51.633 52.037 0.136 0.000 0.694 305 A CB 1.572 20.648 19.000 0.125 0.000 1.277 305 A HN 2.229 nan 8.150 nan 0.000 0.400 306 L N -1.014 120.326 121.223 0.194 0.000 2.434 306 L HA 0.777 5.117 4.340 0.000 0.000 0.260 306 L C -0.717 176.323 176.870 0.284 0.000 0.983 306 L CA -0.768 54.218 54.840 0.245 0.000 0.820 306 L CB 1.639 43.889 42.059 0.317 0.000 1.361 306 L HN 0.483 nan 8.230 nan 0.000 0.410 307 K N 1.833 122.404 120.400 0.285 0.000 2.205 307 K HA 0.576 4.896 4.320 0.000 0.000 0.279 307 K C -1.325 175.486 176.600 0.352 0.000 1.027 307 K CA -0.443 55.978 56.287 0.224 0.000 0.932 307 K CB 1.111 33.699 32.500 0.146 0.000 1.032 307 K HN 0.725 nan 8.250 nan 0.000 0.466 308 Y N -0.237 120.164 120.300 0.169 0.000 2.633 308 Y HA 0.558 5.108 4.550 -0.000 0.000 0.339 308 Y C -2.907 173.044 175.900 0.085 0.000 1.045 308 Y CA -3.714 54.448 58.100 0.104 0.000 1.098 308 Y CB 0.406 38.913 38.460 0.078 0.000 1.296 308 Y HN 0.378 nan 8.280 nan 0.000 0.494 309 P HA 0.248 nan 4.420 nan 0.000 0.269 309 P C 0.513 177.866 177.300 0.088 0.000 1.252 309 P CA 1.856 65.022 63.100 0.110 0.000 0.780 309 P CB 0.656 32.430 31.700 0.124 0.000 0.829 310 G N 2.220 110.995 108.800 -0.042 0.000 2.176 310 G HA2 0.028 3.988 3.960 0.000 0.000 0.232 310 G HA3 0.028 3.988 3.960 0.000 0.000 0.232 310 G C 0.338 175.161 174.900 -0.128 0.000 0.986 310 G CA -0.309 44.799 45.100 0.014 0.000 0.643 310 G HN 0.928 nan 8.290 nan 0.000 0.522 311 G N -2.212 106.201 108.800 -0.645 0.000 2.435 311 G HA2 0.682 4.642 3.960 0.000 0.000 0.296 311 G HA3 0.682 4.642 3.960 0.000 0.000 0.296 311 G C -1.529 172.970 174.900 -0.668 0.000 1.240 311 G CA 0.420 45.124 45.100 -0.660 0.000 0.872 311 G HN 1.548 nan 8.290 nan 0.000 0.480 312 V N -1.091 118.671 119.914 -0.254 0.000 3.012 312 V HA 0.805 4.925 4.120 0.000 0.000 0.307 312 V C -1.307 174.958 176.094 0.285 0.000 1.166 312 V CA -0.577 61.761 62.300 0.064 0.000 0.974 312 V CB 1.906 33.782 31.823 0.088 0.000 1.040 312 V HN 1.471 nan 8.190 nan 0.000 0.428 313 V N 7.147 127.245 119.914 0.306 0.000 2.789 313 V HA 0.772 4.892 4.120 0.000 0.000 0.311 313 V C -0.779 175.422 176.094 0.179 0.000 1.073 313 V CA -0.505 61.945 62.300 0.251 0.000 0.921 313 V CB 1.893 33.860 31.823 0.240 0.000 1.009 313 V HN 1.019 nan 8.190 nan 0.000 0.426 314 M N 6.108 125.791 119.600 0.139 0.000 2.327 314 M HA 0.881 5.361 4.480 0.000 0.000 0.298 314 M C -1.085 175.265 176.300 0.084 0.000 1.065 314 M CA -0.371 54.997 55.300 0.113 0.000 0.916 314 M CB 1.874 34.541 32.600 0.113 0.000 1.630 314 M HN 0.937 nan 8.290 nan 0.000 0.442 315 A N 2.864 125.729 122.820 0.075 0.000 2.539 315 A HA 0.991 5.311 4.320 0.000 0.000 0.296 315 A C -0.913 176.700 177.584 0.048 0.000 1.073 315 A CA -0.432 51.638 52.037 0.056 0.000 0.700 315 A CB 1.959 20.998 19.000 0.064 0.000 1.296 315 A HN 0.973 nan 8.150 nan 0.000 0.405 316 G N 0.560 109.379 108.800 0.031 0.000 2.690 316 G HA2 0.573 4.533 3.960 0.000 0.000 0.293 316 G HA3 0.573 4.533 3.960 0.000 0.000 0.293 316 G C -1.046 173.868 174.900 0.023 0.000 1.399 316 G CA -0.188 44.927 45.100 0.025 0.000 0.890 316 G HN 0.916 nan 8.290 nan 0.000 0.485 317 D N -0.547 119.867 120.400 0.023 0.000 2.414 317 D HA 0.211 4.851 4.640 0.000 0.000 0.259 317 D C 0.103 176.406 176.300 0.004 0.000 1.269 317 D CA -0.463 53.548 54.000 0.017 0.000 1.028 317 D CB 1.236 42.044 40.800 0.012 0.000 1.093 317 D HN 0.245 nan 8.370 nan 0.000 0.545 318 R N -0.724 119.773 120.500 -0.004 0.000 2.508 318 R HA 0.170 4.510 4.340 0.000 0.000 0.300 318 R C 0.664 176.958 176.300 -0.011 0.000 0.970 318 R CA -0.443 55.651 56.100 -0.009 0.000 1.102 318 R CB 0.003 30.291 30.300 -0.019 0.000 1.246 318 R HN 0.473 nan 8.270 nan 0.000 0.539 319 R N 0.708 121.202 120.500 -0.011 0.000 2.528 319 R HA 0.340 4.680 4.340 0.000 0.000 0.271 319 R C -0.652 175.647 176.300 -0.001 0.000 1.056 319 R CA 0.012 56.105 56.100 -0.011 0.000 1.117 319 R CB 1.032 31.322 30.300 -0.017 0.000 1.085 319 R HN -0.037 nan 8.270 nan 0.000 0.530 320 S N 1.009 116.708 115.700 -0.001 0.000 2.572 320 S HA 0.411 4.881 4.470 0.000 0.000 0.274 320 S C -1.445 173.155 174.600 0.001 0.000 1.150 320 S CA -0.615 57.587 58.200 0.004 0.000 0.944 320 S CB 1.416 64.622 63.200 0.009 0.000 1.071 320 S HN 0.731 nan 8.310 nan 0.000 0.479 321 T N 1.910 116.465 114.554 0.002 0.000 2.893 321 T HA 0.642 4.992 4.350 0.000 0.000 0.291 321 T C -0.816 173.886 174.700 0.002 0.000 1.028 321 T CA -0.766 61.334 62.100 0.000 0.000 0.995 321 T CB 1.774 70.641 68.868 -0.001 0.000 1.051 321 T HN 0.465 nan 8.240 nan 0.000 0.470 322 Q N 1.024 120.825 119.800 0.001 0.000 2.644 322 Q HA 0.545 4.885 4.340 0.000 0.000 0.245 322 Q C 0.868 176.869 176.000 0.001 0.000 1.064 322 Q CA 0.926 56.730 55.803 0.002 0.000 0.860 322 Q CB 0.126 28.865 28.738 0.002 0.000 1.145 322 Q HN 1.335 nan 8.270 nan 0.000 0.515 323 G N 2.564 111.365 108.800 0.002 0.000 2.559 323 G HA2 -0.389 3.571 3.960 0.000 0.000 0.282 323 G HA3 -0.389 3.571 3.960 0.000 0.000 0.282 323 G C 0.714 175.615 174.900 0.000 0.000 1.177 323 G CA 0.289 45.390 45.100 0.001 0.000 0.960 323 G HN 0.530 nan 8.290 nan 0.000 0.540 324 N N 0.793 119.493 118.700 -0.001 0.000 2.409 324 N HA 0.185 4.925 4.740 0.000 0.000 0.174 324 N C 1.261 176.768 175.510 -0.005 0.000 1.037 324 N CA 0.499 53.547 53.050 -0.003 0.000 0.898 324 N CB -0.072 38.413 38.487 -0.004 0.000 1.010 324 N HN 0.578 nan 8.380 nan 0.000 0.445 325 M N 1.130 120.727 119.600 -0.004 0.000 2.228 325 M HA 0.164 4.644 4.480 0.000 0.000 0.351 325 M C 0.054 176.351 176.300 -0.006 0.000 1.233 325 M CA 0.199 55.496 55.300 -0.006 0.000 1.129 325 M CB 1.049 33.647 32.600 -0.004 0.000 1.604 325 M HN -0.154 nan 8.290 nan 0.000 0.457 326 I N 2.640 123.205 120.570 -0.009 0.000 2.363 326 I HA 0.003 4.173 4.170 0.000 0.000 0.292 326 I C 1.099 177.211 176.117 -0.007 0.000 1.075 326 I CA 0.061 61.355 61.300 -0.011 0.000 1.333 326 I CB 0.856 38.846 38.000 -0.017 0.000 1.415 326 I HN 0.844 nan 8.210 nan 0.000 0.502 327 S N 3.602 119.299 115.700 -0.004 0.000 2.511 327 S HA 0.329 4.799 4.470 0.000 0.000 0.214 327 S C 0.614 175.215 174.600 0.000 0.000 0.997 327 S CA -0.049 58.151 58.200 -0.001 0.000 0.908 327 S CB 0.537 63.739 63.200 0.002 0.000 0.803 327 S HN 0.709 nan 8.310 nan 0.000 0.504 328 G N 0.060 108.859 108.800 -0.002 0.000 2.742 328 G HA2 0.585 4.545 3.960 0.000 0.000 0.296 328 G HA3 0.585 4.545 3.960 0.000 0.000 0.296 328 G C -0.407 174.489 174.900 -0.008 0.000 1.436 328 G CA -0.940 44.160 45.100 -0.000 0.000 0.928 328 G HN 0.104 nan 8.290 nan 0.000 0.520 329 R N -0.330 120.163 120.500 -0.012 0.000 2.521 329 R HA 0.171 4.511 4.340 0.000 0.000 0.289 329 R C 0.179 176.464 176.300 -0.025 0.000 0.936 329 R CA 0.633 56.718 56.100 -0.025 0.000 1.089 329 R CB 0.975 31.254 30.300 -0.035 0.000 1.348 329 R HN 0.627 nan 8.270 nan 0.000 0.536 330 D N -0.625 119.770 120.400 -0.008 0.000 2.571 330 D HA 0.074 4.714 4.640 0.000 0.000 0.239 330 D C -0.254 176.055 176.300 0.015 0.000 1.267 330 D CA -0.297 53.703 54.000 0.001 0.000 0.823 330 D CB 0.607 41.411 40.800 0.007 0.000 1.056 330 D HN -0.241 nan 8.370 nan 0.000 0.494 331 V N 1.370 121.293 119.914 0.015 0.000 2.485 331 V HA 0.089 4.209 4.120 0.000 0.000 0.287 331 V C 0.775 176.880 176.094 0.018 0.000 1.022 331 V CA -0.103 62.215 62.300 0.031 0.000 1.067 331 V CB 0.332 32.172 31.823 0.029 0.000 0.967 331 V HN 0.222 nan 8.190 nan 0.000 0.479 332 R N 4.305 124.823 120.500 0.031 0.000 2.221 332 R HA 0.384 4.724 4.340 0.000 0.000 0.327 332 R C 0.288 176.531 176.300 -0.095 0.000 1.033 332 R CA -0.418 55.635 56.100 -0.079 0.000 0.887 332 R CB 1.282 31.515 30.300 -0.112 0.000 1.057 332 R HN 0.646 nan 8.270 nan 0.000 0.455 333 K N 0.912 121.217 120.400 -0.157 0.000 2.402 333 K HA 0.179 4.499 4.320 0.000 0.000 0.203 333 K C -0.258 176.267 176.600 -0.125 0.000 1.077 333 K CA 0.115 56.369 56.287 -0.055 0.000 1.051 333 K CB 1.352 33.850 32.500 -0.003 0.000 0.907 333 K HN 0.192 nan 8.250 nan 0.000 0.554 334 V N 1.882 121.594 119.914 -0.335 0.000 2.448 334 V HA 0.374 4.494 4.120 0.000 0.000 0.295 334 V C -1.277 174.535 176.094 -0.470 0.000 1.025 334 V CA -0.814 61.351 62.300 -0.224 0.000 0.859 334 V CB 0.818 32.582 31.823 -0.098 0.000 0.988 334 V HN 0.040 nan 8.190 nan 0.000 0.431 335 Y N 3.536 123.890 120.300 0.089 0.000 2.442 335 Y HA 0.575 5.125 4.550 -0.000 0.000 0.344 335 Y C 0.193 176.153 175.900 0.100 0.000 0.976 335 Y CA -0.939 57.214 58.100 0.088 0.000 1.040 335 Y CB 1.870 40.385 38.460 0.092 0.000 1.228 335 Y HN 0.468 nan 8.280 nan 0.000 0.451 336 I N 2.826 123.537 120.570 0.235 0.000 2.517 336 I HA 0.033 4.203 4.170 0.000 0.000 0.285 336 I C 0.968 177.190 176.117 0.176 0.000 1.106 336 I CA 0.378 61.778 61.300 0.165 0.000 1.402 336 I CB 0.987 39.049 38.000 0.104 0.000 1.399 336 I HN 0.859 nan 8.210 nan 0.000 0.535 337 T N 0.279 114.938 114.554 0.177 0.000 3.037 337 T HA 0.121 4.471 4.350 0.000 0.000 0.252 337 T C 0.150 174.884 174.700 0.056 0.000 1.073 337 T CA 0.036 62.226 62.100 0.150 0.000 1.091 337 T CB 0.043 69.083 68.868 0.286 0.000 0.935 337 T HN 0.739 nan 8.240 nan 0.000 0.488 338 D N -0.567 119.873 120.400 0.067 0.000 2.779 338 D HA 0.165 4.805 4.640 0.000 0.000 0.331 338 D C -0.410 175.902 176.300 0.020 0.000 1.331 338 D CA -0.573 53.448 54.000 0.035 0.000 0.866 338 D CB 0.238 41.054 40.800 0.026 0.000 1.409 338 D HN -0.236 nan 8.370 nan 0.000 0.486 339 D N -1.127 119.262 120.400 -0.019 0.000 2.221 339 D HA -0.123 4.517 4.640 0.000 0.000 0.204 339 D C 0.396 176.424 176.300 -0.452 0.000 0.982 339 D CA 1.503 55.374 54.000 -0.215 0.000 0.857 339 D CB -0.018 40.645 40.800 -0.227 0.000 0.934 339 D HN 0.371 nan 8.370 nan 0.000 0.475 340 Y N -0.866 119.487 120.300 0.087 0.000 2.641 340 Y HA 0.183 4.733 4.550 -0.000 0.000 0.248 340 Y C 0.477 176.488 175.900 0.185 0.000 1.170 340 Y CA -0.335 57.841 58.100 0.126 0.000 1.201 340 Y CB 0.674 39.218 38.460 0.140 0.000 1.232 340 Y HN -0.189 nan 8.280 nan 0.000 0.537 341 T N -1.820 112.891 114.554 0.262 0.000 2.883 341 T HA 0.929 5.279 4.350 0.000 0.000 0.296 341 T C -0.772 174.066 174.700 0.231 0.000 1.117 341 T CA -0.844 61.430 62.100 0.291 0.000 1.006 341 T CB 2.309 71.381 68.868 0.339 0.000 1.191 341 T HN 0.062 nan 8.240 nan 0.000 0.508 342 A N 1.231 124.197 122.820 0.244 0.000 2.574 342 A HA 0.882 5.202 4.320 0.000 0.000 0.297 342 A C -0.200 177.517 177.584 0.221 0.000 1.062 342 A CA -0.697 51.469 52.037 0.214 0.000 0.686 342 A CB 1.496 20.594 19.000 0.164 0.000 1.285 342 A HN 1.588 nan 8.150 nan 0.000 0.403 343 T N -0.901 113.787 114.554 0.224 0.000 2.893 343 T HA 0.822 5.172 4.350 0.000 0.000 0.291 343 T C -0.029 174.767 174.700 0.160 0.000 1.028 343 T CA -0.163 62.050 62.100 0.189 0.000 0.995 343 T CB 1.874 70.862 68.868 0.199 0.000 1.051 343 T HN 1.790 nan 8.240 nan 0.000 0.470 344 G N 1.415 110.278 108.800 0.105 0.000 2.590 344 G HA2 0.656 4.616 3.960 0.000 0.000 0.310 344 G HA3 0.656 4.616 3.960 0.000 0.000 0.310 344 G C -1.452 173.462 174.900 0.023 0.000 1.347 344 G CA -0.798 44.344 45.100 0.069 0.000 0.963 344 G HN 0.736 nan 8.290 nan 0.000 0.494 345 I N 1.249 121.825 120.570 0.010 0.000 2.465 345 I HA 0.506 4.677 4.170 0.000 0.000 0.291 345 I C 0.587 176.684 176.117 -0.034 0.000 1.014 345 I CA -0.777 60.482 61.300 -0.068 0.000 1.093 345 I CB 2.348 40.267 38.000 -0.135 0.000 1.267 345 I HN 0.588 nan 8.210 nan 0.000 0.431 346 A N 4.806 127.596 122.820 -0.050 0.000 2.805 346 A HA 0.747 5.067 4.320 0.000 0.000 0.301 346 A C 0.514 178.083 177.584 -0.025 0.000 1.557 346 A CA 0.631 52.654 52.037 -0.024 0.000 1.254 346 A CB -1.078 17.910 19.000 -0.020 0.000 1.114 346 A HN 0.978 nan 8.150 nan 0.000 0.553 347 G N 0.239 109.034 108.800 -0.007 0.000 2.393 347 G HA2 0.498 4.458 3.960 0.000 0.000 0.264 347 G HA3 0.498 4.458 3.960 0.000 0.000 0.264 347 G C -0.042 174.869 174.900 0.018 0.000 1.221 347 G CA 0.191 45.291 45.100 -0.001 0.000 0.912 347 G HN 1.050 nan 8.290 nan 0.000 0.483 348 T N -0.868 113.699 114.554 0.022 0.000 2.795 348 T HA 0.470 4.820 4.350 0.000 0.000 0.314 348 T C 1.911 176.643 174.700 0.054 0.000 1.069 348 T CA 1.090 63.209 62.100 0.032 0.000 1.071 348 T CB 1.194 70.079 68.868 0.027 0.000 0.988 348 T HN 1.829 nan 8.240 nan 0.000 0.543 349 A N 1.742 124.597 122.820 0.058 0.000 1.917 349 A HA 0.036 4.356 4.320 0.000 0.000 0.219 349 A C 2.634 180.278 177.584 0.100 0.000 1.182 349 A CA 2.246 54.335 52.037 0.086 0.000 0.633 349 A CB -1.549 17.492 19.000 0.068 0.000 0.819 349 A HN 1.263 nan 8.150 nan 0.000 0.448 350 A N -0.861 121.998 122.820 0.065 0.000 1.854 350 A HA 0.095 4.415 4.320 0.000 0.000 0.214 350 A C 2.212 179.830 177.584 0.056 0.000 1.192 350 A CA 1.526 53.592 52.037 0.049 0.000 0.611 350 A CB -1.002 18.018 19.000 0.033 0.000 0.832 350 A HN 0.417 nan 8.150 nan 0.000 0.442 351 V N 0.303 120.252 119.914 0.060 0.000 2.332 351 V HA -0.300 3.820 4.120 0.000 0.000 0.248 351 V C 3.060 179.220 176.094 0.110 0.000 1.055 351 V CA 2.071 64.414 62.300 0.073 0.000 1.038 351 V CB -1.378 30.471 31.823 0.042 0.000 0.651 351 V HN 0.617 nan 8.190 nan 0.000 0.450 352 A N -0.536 122.356 122.820 0.119 0.000 1.865 352 A HA -0.206 4.114 4.320 0.000 0.000 0.217 352 A C 2.470 180.184 177.584 0.217 0.000 1.191 352 A CA 2.297 54.451 52.037 0.194 0.000 0.623 352 A CB -0.837 18.310 19.000 0.244 0.000 0.826 352 A HN 0.369 nan 8.150 nan 0.000 0.444 353 V N -0.266 119.701 119.914 0.087 0.000 2.591 353 V HA -0.104 4.016 4.120 0.000 0.000 0.249 353 V C 2.248 178.250 176.094 -0.153 0.000 1.053 353 V CA 2.146 64.270 62.300 -0.294 0.000 1.068 353 V CB -0.525 31.079 31.823 -0.366 0.000 0.689 353 V HN 0.533 nan 8.190 nan 0.000 0.462 354 E N -0.509 119.680 120.200 -0.017 0.000 2.152 354 E HA -0.157 4.193 4.350 0.000 0.000 0.192 354 E C 1.873 178.497 176.600 0.038 0.000 0.983 354 E CA 1.332 57.732 56.400 -0.000 0.000 0.818 354 E CB -0.233 29.482 29.700 0.026 0.000 0.758 354 E HN 0.731 nan 8.360 nan 0.000 0.467 355 F N 1.078 121.007 119.950 -0.036 0.000 2.234 355 F HA 0.001 4.528 4.527 0.000 0.000 0.296 355 F C 2.181 177.984 175.800 0.004 0.000 1.089 355 F CA 1.125 59.110 58.000 -0.025 0.000 1.343 355 F CB 0.051 39.031 39.000 -0.033 0.000 1.040 355 F HN -0.033 nan 8.300 nan 0.000 0.498 356 A N 0.413 123.355 122.820 0.204 0.000 1.929 356 A HA -0.129 4.191 4.320 0.000 0.000 0.216 356 A C 2.261 179.859 177.584 0.023 0.000 1.176 356 A CA 1.390 53.525 52.037 0.163 0.000 0.628 356 A CB -0.743 18.363 19.000 0.177 0.000 0.816 356 A HN 0.425 nan 8.150 nan 0.000 0.444 357 R N -0.793 119.663 120.500 -0.075 0.000 2.081 357 R HA -0.136 4.204 4.340 0.000 0.000 0.235 357 R C 1.979 178.230 176.300 -0.082 0.000 1.131 357 R CA 1.760 57.803 56.100 -0.095 0.000 0.960 357 R CB -0.394 29.837 30.300 -0.115 0.000 0.856 357 R HN 0.407 nan 8.270 nan 0.000 0.436 358 L N -0.109 121.050 121.223 -0.107 0.000 2.056 358 L HA -0.138 4.202 4.340 0.000 0.000 0.207 358 L C 1.959 178.757 176.870 -0.121 0.000 1.078 358 L CA 1.685 56.441 54.840 -0.139 0.000 0.749 358 L CB -0.805 41.132 42.059 -0.203 0.000 0.901 358 L HN 0.234 nan 8.230 nan 0.000 0.433 359 Y N 0.070 120.204 120.300 -0.277 0.000 2.242 359 Y HA -0.092 4.458 4.550 0.000 0.000 0.291 359 Y C 2.344 178.180 175.900 -0.107 0.000 1.137 359 Y CA 1.224 59.188 58.100 -0.227 0.000 1.181 359 Y CB -0.563 37.760 38.460 -0.229 0.000 0.989 359 Y HN 0.242 nan 8.280 nan 0.000 0.527 360 A N -0.763 122.001 122.820 -0.094 0.000 1.873 360 A HA -0.134 4.186 4.320 0.000 0.000 0.215 360 A C 2.376 179.886 177.584 -0.122 0.000 1.186 360 A CA 1.957 53.921 52.037 -0.121 0.000 0.616 360 A CB -1.294 17.686 19.000 -0.034 0.000 0.823 360 A HN 0.277 nan 8.150 nan 0.000 0.442 361 V N 0.162 120.019 119.914 -0.095 0.000 2.332 361 V HA -0.264 3.856 4.120 0.000 0.000 0.248 361 V C 2.532 178.589 176.094 -0.060 0.000 1.055 361 V CA 2.236 64.495 62.300 -0.069 0.000 1.038 361 V CB -0.727 31.046 31.823 -0.083 0.000 0.651 361 V HN 0.599 nan 8.190 nan 0.000 0.450 362 E N -0.457 119.674 120.200 -0.114 0.000 2.077 362 E HA -0.224 4.127 4.350 0.000 0.000 0.193 362 E C 2.162 178.727 176.600 -0.059 0.000 0.989 362 E CA 1.231 57.581 56.400 -0.085 0.000 0.800 362 E CB -0.086 29.542 29.700 -0.119 0.000 0.746 362 E HN 0.347 nan 8.360 nan 0.000 0.452 363 L N 0.944 122.043 121.223 -0.207 0.000 2.056 363 L HA -0.133 4.207 4.340 0.000 0.000 0.207 363 L C 2.249 179.112 176.870 -0.011 0.000 1.078 363 L CA 1.622 56.355 54.840 -0.180 0.000 0.749 363 L CB -0.535 41.315 42.059 -0.349 0.000 0.901 363 L HN 0.097 nan 8.230 nan 0.000 0.433 364 E N -1.928 118.268 120.200 -0.007 0.000 2.208 364 E HA -0.244 4.106 4.350 0.000 0.000 0.193 364 E C 2.090 178.734 176.600 0.073 0.000 0.988 364 E CA 0.521 56.941 56.400 0.032 0.000 0.828 364 E CB 0.096 29.804 29.700 0.013 0.000 0.763 364 E HN 0.538 nan 8.360 nan 0.000 0.478 365 H N -0.802 118.265 119.070 -0.006 0.000 2.321 365 H HA -0.196 4.360 4.556 0.000 0.000 0.300 365 H C 1.742 177.085 175.328 0.024 0.000 1.087 365 H CA 2.195 58.244 56.048 0.001 0.000 1.319 365 H CB -0.304 29.456 29.762 -0.004 0.000 1.379 365 H HN 0.257 nan 8.280 nan 0.000 0.501 366 Y N 1.018 121.303 120.300 -0.025 0.000 2.181 366 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 366 Y C 2.653 178.507 175.900 -0.077 0.000 1.146 366 Y CA 1.992 60.049 58.100 -0.072 0.000 1.164 366 Y CB -0.137 38.306 38.460 -0.029 0.000 0.982 366 Y HN 0.382 nan 8.280 nan 0.000 0.515 367 E N 0.096 120.359 120.200 0.105 0.000 2.077 367 E HA -0.235 4.115 4.350 0.000 0.000 0.193 367 E C 2.008 178.566 176.600 -0.071 0.000 0.989 367 E CA 1.463 57.889 56.400 0.044 0.000 0.800 367 E CB -0.008 29.739 29.700 0.078 0.000 0.746 367 E HN 0.493 nan 8.360 nan 0.000 0.452 368 K N 0.092 120.435 120.400 -0.094 0.000 2.062 368 K HA -0.074 4.246 4.320 0.000 0.000 0.205 368 K C 2.308 178.795 176.600 -0.188 0.000 1.051 368 K CA 0.877 57.094 56.287 -0.117 0.000 0.941 368 K CB -0.057 32.386 32.500 -0.095 0.000 0.719 368 K HN 0.178 nan 8.250 nan 0.000 0.440 369 L N 1.018 122.063 121.223 -0.297 0.000 2.046 369 L HA -0.171 4.170 4.340 0.000 0.000 0.208 369 L C 1.902 178.577 176.870 -0.326 0.000 1.077 369 L CA 1.150 55.789 54.840 -0.335 0.000 0.747 369 L CB -0.112 41.682 42.059 -0.441 0.000 0.896 369 L HN 0.184 nan 8.230 nan 0.000 0.432 370 E N -0.992 118.945 120.200 -0.438 0.000 2.460 370 E HA 0.118 4.468 4.350 0.000 0.000 0.200 370 E C 1.546 178.019 176.600 -0.212 0.000 1.011 370 E CA 0.813 56.977 56.400 -0.393 0.000 0.912 370 E CB 0.844 30.125 29.700 -0.699 0.000 0.953 370 E HN 0.434 nan 8.360 nan 0.000 0.494 371 G N 1.311 110.014 108.800 -0.162 0.000 2.199 371 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 371 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 371 G C 0.489 175.378 174.900 -0.018 0.000 0.982 371 G CA 0.559 45.615 45.100 -0.073 0.000 0.632 371 G HN 0.312 nan 8.290 nan 0.000 0.529 372 V N -3.234 116.682 119.914 0.003 0.000 3.040 372 V HA 0.910 5.030 4.120 0.000 0.000 0.312 372 V C -2.671 173.537 176.094 0.189 0.000 1.115 372 V CA -2.686 59.670 62.300 0.094 0.000 0.998 372 V CB 2.091 33.983 31.823 0.114 0.000 1.042 372 V HN 0.046 nan 8.190 nan 0.000 0.433 373 P HA 0.366 nan 4.420 nan 0.000 0.276 373 P C -0.670 176.762 177.300 0.220 0.000 1.244 373 P CA -0.494 62.737 63.100 0.218 0.000 0.801 373 P CB 0.472 32.262 31.700 0.150 0.000 1.006 374 L N 1.746 123.009 121.223 0.067 0.000 2.461 374 L HA 0.176 4.516 4.340 0.000 0.000 0.272 374 L C 0.900 177.750 176.870 -0.033 0.000 1.197 374 L CA 0.577 55.306 54.840 -0.185 0.000 0.836 374 L CB -0.413 41.412 42.059 -0.390 0.000 1.105 374 L HN 0.515 nan 8.230 nan 0.000 0.477 375 T N 0.231 114.769 114.554 -0.026 0.000 2.813 375 T HA 0.039 4.389 4.350 0.000 0.000 0.297 375 T C 1.150 175.871 174.700 0.035 0.000 1.036 375 T CA -0.127 62.017 62.100 0.074 0.000 1.044 375 T CB 0.127 69.037 68.868 0.071 0.000 0.993 375 T HN 0.423 nan 8.240 nan 0.000 0.535 376 F N 1.490 121.427 119.950 -0.022 0.000 2.171 376 F HA 0.042 4.569 4.527 -0.000 0.000 0.300 376 F C 2.567 178.323 175.800 -0.074 0.000 1.090 376 F CA 1.544 59.521 58.000 -0.039 0.000 1.293 376 F CB -0.957 38.016 39.000 -0.045 0.000 1.013 376 F HN 0.767 nan 8.300 nan 0.000 0.486 377 A N 0.096 122.893 122.820 -0.038 0.000 1.902 377 A HA -0.067 4.253 4.320 0.000 0.000 0.217 377 A C 2.517 179.945 177.584 -0.261 0.000 1.181 377 A CA 1.669 53.603 52.037 -0.172 0.000 0.623 377 A CB -1.767 17.192 19.000 -0.070 0.000 0.818 377 A HN 0.477 nan 8.150 nan 0.000 0.443 378 G N -0.214 108.468 108.800 -0.197 0.000 2.418 378 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 378 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 378 G C 1.654 176.404 174.900 -0.250 0.000 1.158 378 G CA 1.071 46.036 45.100 -0.226 0.000 0.771 378 G HN 0.597 nan 8.290 nan 0.000 0.545 379 K N -0.009 120.230 120.400 -0.269 0.000 2.097 379 K HA 0.045 4.365 4.320 0.000 0.000 0.206 379 K C 2.404 178.898 176.600 -0.176 0.000 1.049 379 K CA 0.903 57.070 56.287 -0.201 0.000 0.933 379 K CB -0.227 32.136 32.500 -0.229 0.000 0.717 379 K HN 0.340 nan 8.250 nan 0.000 0.442 380 I N 1.486 121.812 120.570 -0.407 0.000 2.226 380 I HA -0.269 3.901 4.170 0.000 0.000 0.245 380 I C 2.281 178.211 176.117 -0.311 0.000 1.100 380 I CA 0.900 61.971 61.300 -0.382 0.000 1.374 380 I CB -0.379 37.214 38.000 -0.678 0.000 1.057 380 I HN 0.194 nan 8.210 nan 0.000 0.413 381 N N 1.088 119.582 118.700 -0.343 0.000 2.120 381 N HA -0.159 4.581 4.740 0.000 0.000 0.188 381 N C 1.954 177.410 175.510 -0.091 0.000 1.024 381 N CA 1.313 54.228 53.050 -0.224 0.000 0.852 381 N CB -0.050 38.331 38.487 -0.178 0.000 1.003 381 N HN 0.133 nan 8.380 nan 0.000 0.424 382 R N 0.176 120.633 120.500 -0.071 0.000 2.081 382 R HA -0.080 4.260 4.340 0.000 0.000 0.235 382 R C 1.962 178.273 176.300 0.018 0.000 1.131 382 R CA 0.516 56.613 56.100 -0.006 0.000 0.960 382 R CB -1.106 29.201 30.300 0.011 0.000 0.856 382 R HN 0.275 nan 8.270 nan 0.000 0.436 383 L N 0.980 122.202 121.223 -0.002 0.000 2.083 383 L HA -0.038 4.302 4.340 0.000 0.000 0.209 383 L C 2.208 178.920 176.870 -0.264 0.000 1.083 383 L CA 1.848 56.524 54.840 -0.273 0.000 0.752 383 L CB -0.823 40.887 42.059 -0.581 0.000 0.899 383 L HN 0.133 nan 8.230 nan 0.000 0.433 384 A N -0.338 122.458 122.820 -0.040 0.000 1.902 384 A HA -0.183 4.137 4.320 0.000 0.000 0.217 384 A C 2.263 179.904 177.584 0.094 0.000 1.181 384 A CA 2.042 54.185 52.037 0.176 0.000 0.623 384 A CB -0.815 18.391 19.000 0.344 0.000 0.818 384 A HN 0.498 nan 8.150 nan 0.000 0.443 385 I N -1.105 119.492 120.570 0.045 0.000 2.226 385 I HA -0.288 3.882 4.170 0.000 0.000 0.245 385 I C 2.760 178.884 176.117 0.011 0.000 1.100 385 I CA 1.481 62.803 61.300 0.036 0.000 1.374 385 I CB -0.286 37.727 38.000 0.021 0.000 1.057 385 I HN 0.355 nan 8.210 nan 0.000 0.413 386 M N 0.029 119.609 119.600 -0.033 0.000 2.117 386 M HA -0.188 4.292 4.480 0.000 0.000 0.262 386 M C 2.363 178.680 176.300 0.027 0.000 1.065 386 M CA 1.661 56.926 55.300 -0.059 0.000 1.114 386 M CB -0.083 32.396 32.600 -0.202 0.000 1.361 386 M HN 0.100 nan 8.290 nan 0.000 0.408 387 V N -0.392 119.546 119.914 0.040 0.000 2.358 387 V HA -0.268 3.852 4.120 0.000 0.000 0.246 387 V C 2.241 178.378 176.094 0.072 0.000 1.047 387 V CA 1.821 64.165 62.300 0.073 0.000 1.035 387 V CB -0.840 30.961 31.823 -0.036 0.000 0.658 387 V HN 0.470 nan 8.190 nan 0.000 0.452 388 R N 0.388 120.933 120.500 0.075 0.000 2.096 388 R HA -0.124 4.216 4.340 0.000 0.000 0.235 388 R C 2.336 178.668 176.300 0.053 0.000 1.127 388 R CA 1.540 57.685 56.100 0.076 0.000 0.968 388 R CB -0.692 29.661 30.300 0.088 0.000 0.861 388 R HN 0.557 nan 8.270 nan 0.000 0.440 389 G N 0.046 108.872 108.800 0.043 0.000 2.470 389 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 389 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 389 G C 1.109 176.029 174.900 0.034 0.000 1.121 389 G CA 0.651 45.770 45.100 0.030 0.000 0.766 389 G HN 0.428 nan 8.290 nan 0.000 0.553 390 N N 0.217 118.946 118.700 0.048 0.000 2.322 390 N HA 0.026 4.766 4.740 0.000 0.000 0.194 390 N C 1.845 177.378 175.510 0.038 0.000 1.126 390 N CA -0.249 52.831 53.050 0.049 0.000 0.845 390 N CB 0.104 38.637 38.487 0.077 0.000 0.976 390 N HN 0.194 nan 8.380 nan 0.000 0.475 391 L N 1.662 122.906 121.223 0.036 0.000 2.083 391 L HA 0.003 4.343 4.340 0.000 0.000 0.209 391 L C 2.288 179.171 176.870 0.022 0.000 1.083 391 L CA 1.624 56.481 54.840 0.030 0.000 0.752 391 L CB -1.027 41.051 42.059 0.033 0.000 0.899 391 L HN 0.150 nan 8.230 nan 0.000 0.433 392 A N -0.555 122.278 122.820 0.021 0.000 1.978 392 A HA -0.079 4.241 4.320 0.000 0.000 0.220 392 A C 2.352 179.944 177.584 0.014 0.000 1.170 392 A CA 1.728 53.774 52.037 0.016 0.000 0.636 392 A CB -0.953 18.056 19.000 0.015 0.000 0.810 392 A HN 0.571 nan 8.150 nan 0.000 0.448 393 A N -0.938 121.892 122.820 0.017 0.000 2.132 393 A HA 0.471 4.791 4.320 0.000 0.000 0.213 393 A C 2.181 179.774 177.584 0.013 0.000 1.154 393 A CA 1.181 53.227 52.037 0.015 0.000 0.753 393 A CB -0.500 18.512 19.000 0.019 0.000 0.826 393 A HN 0.911 nan 8.150 nan 0.000 0.469 394 A N -0.811 122.017 122.820 0.014 0.000 2.119 394 A HA 0.102 4.422 4.320 0.000 0.000 0.216 394 A C 1.849 179.438 177.584 0.008 0.000 1.152 394 A CA 1.051 53.094 52.037 0.010 0.000 0.708 394 A CB -0.329 18.677 19.000 0.012 0.000 0.805 394 A HN 0.395 nan 8.150 nan 0.000 0.460 395 M N -1.241 118.364 119.600 0.008 0.000 2.558 395 M HA 0.045 4.525 4.480 0.000 0.000 0.255 395 M C 1.841 178.145 176.300 0.005 0.000 1.113 395 M CA 0.972 56.276 55.300 0.007 0.000 1.097 395 M CB -0.816 31.788 32.600 0.007 0.000 1.426 395 M HN 0.407 nan 8.290 nan 0.000 0.488 396 Q N 0.128 119.931 119.800 0.006 0.000 2.165 396 Q HA 0.144 4.484 4.340 0.000 0.000 0.197 396 Q C 1.483 177.485 176.000 0.004 0.000 0.952 396 Q CA 1.821 57.628 55.803 0.005 0.000 0.848 396 Q CB 0.312 29.054 28.738 0.006 0.000 0.931 396 Q HN 0.616 nan 8.270 nan 0.000 0.470 397 G N -1.730 107.073 108.800 0.004 0.000 3.288 397 G HA2 -0.115 3.845 3.960 0.000 0.000 0.219 397 G HA3 -0.115 3.845 3.960 0.000 0.000 0.219 397 G C -0.413 174.488 174.900 0.002 0.000 0.944 397 G CA -0.288 44.814 45.100 0.002 0.000 0.854 397 G HN 0.109 nan 8.290 nan 0.000 0.632 398 L N 2.048 123.273 121.223 0.004 0.000 2.873 398 L HA 0.491 4.831 4.340 0.000 0.000 0.236 398 L C 0.661 177.531 176.870 -0.000 0.000 1.375 398 L CA -0.165 54.678 54.840 0.005 0.000 1.239 398 L CB 0.217 42.282 42.059 0.011 0.000 1.603 398 L HN 0.308 nan 8.230 nan 0.000 0.430 399 L N 1.525 122.744 121.223 -0.007 0.000 2.360 399 L HA 0.562 4.902 4.340 0.000 0.000 0.276 399 L C 0.367 177.213 176.870 -0.040 0.000 1.121 399 L CA 0.137 54.967 54.840 -0.017 0.000 0.845 399 L CB 0.658 42.709 42.059 -0.013 0.000 1.143 399 L HN 0.311 nan 8.230 nan 0.000 0.452 400 A N 7.121 129.899 122.820 -0.071 0.000 2.466 400 A HA 0.558 4.878 4.320 0.000 0.000 0.291 400 A C -1.039 176.416 177.584 -0.216 0.000 1.234 400 A CA -0.494 51.451 52.037 -0.153 0.000 0.752 400 A CB 0.326 19.211 19.000 -0.191 0.000 1.153 400 A HN 0.658 nan 8.150 nan 0.000 0.458 401 L N 5.049 126.174 121.223 -0.162 0.000 2.262 401 L HA 0.423 4.763 4.340 0.000 0.000 0.288 401 L C -2.176 174.602 176.870 -0.154 0.000 1.035 401 L CA -1.721 53.050 54.840 -0.116 0.000 0.820 401 L CB 1.836 43.879 42.059 -0.026 0.000 1.204 401 L HN 0.492 nan 8.230 nan 0.000 0.424 402 P HA 0.344 nan 4.420 nan 0.000 0.287 402 P C -1.204 176.158 177.300 0.104 0.000 1.270 402 P CA -0.706 62.274 63.100 -0.201 0.000 0.844 402 P CB 2.518 33.917 31.700 -0.503 0.000 1.068 403 L N 2.918 124.201 121.223 0.100 0.000 2.362 403 L HA 0.559 4.899 4.340 0.000 0.000 0.275 403 L C -1.243 175.738 176.870 0.184 0.000 0.998 403 L CA -0.920 54.023 54.840 0.172 0.000 0.820 403 L CB 1.436 43.562 42.059 0.111 0.000 1.270 403 L HN 0.202 nan 8.230 nan 0.000 0.415 404 L N 5.036 126.409 121.223 0.251 0.000 2.322 404 L HA 0.936 5.276 4.340 0.000 0.000 0.281 404 L C -0.748 176.273 176.870 0.251 0.000 1.014 404 L CA -0.071 54.918 54.840 0.248 0.000 0.815 404 L CB 1.546 43.781 42.059 0.294 0.000 1.247 404 L HN 0.770 nan 8.230 nan 0.000 0.421 405 A N 3.249 126.218 122.820 0.247 0.000 2.355 405 A HA 0.976 5.296 4.320 0.000 0.000 0.317 405 A C -0.263 177.495 177.584 0.291 0.000 1.094 405 A CA 0.151 52.329 52.037 0.234 0.000 0.764 405 A CB 1.348 20.459 19.000 0.185 0.000 1.230 405 A HN 1.040 nan 8.150 nan 0.000 0.448 406 G N -0.666 108.291 108.800 0.261 0.000 2.608 406 G HA2 0.518 4.478 3.960 0.000 0.000 0.291 406 G HA3 0.518 4.478 3.960 0.000 0.000 0.291 406 G C -2.182 172.776 174.900 0.097 0.000 1.425 406 G CA -0.402 44.869 45.100 0.286 0.000 0.787 406 G HN 0.986 nan 8.290 nan 0.000 0.484 407 Y N 0.850 121.153 120.300 0.005 0.000 2.338 407 Y HA 0.508 5.058 4.550 0.000 0.000 0.333 407 Y C -0.952 174.813 175.900 -0.224 0.000 0.968 407 Y CA -0.882 57.158 58.100 -0.100 0.000 1.123 407 Y CB 2.168 40.676 38.460 0.080 0.000 1.165 407 Y HN 0.465 nan 8.280 nan 0.000 0.452 408 D N 5.826 125.852 120.400 -0.624 0.000 2.374 408 D HA 0.036 4.676 4.640 0.000 0.000 0.240 408 D C 0.812 176.819 176.300 -0.489 0.000 1.229 408 D CA 0.199 53.899 54.000 -0.500 0.000 0.895 408 D CB 0.745 41.244 40.800 -0.503 0.000 1.046 408 D HN 0.752 nan 8.370 nan 0.000 0.498 409 I N 4.028 124.328 120.570 -0.450 0.000 2.700 409 I HA -0.191 3.979 4.170 0.000 0.000 0.261 409 I C 1.189 177.143 176.117 -0.272 0.000 1.219 409 I CA 1.236 62.290 61.300 -0.410 0.000 1.463 409 I CB -0.113 37.458 38.000 -0.714 0.000 1.092 409 I HN 0.427 nan 8.210 nan 0.000 0.452 410 H N 0.128 119.117 119.070 -0.136 0.000 2.517 410 H HA 0.493 5.049 4.556 0.000 0.000 0.282 410 H C 0.775 176.043 175.328 -0.100 0.000 1.023 410 H CA 0.226 56.221 56.048 -0.087 0.000 1.169 410 H CB -0.594 29.137 29.762 -0.052 0.000 1.454 410 H HN 0.277 nan 8.280 nan 0.000 0.556 411 A N 0.378 123.153 122.820 -0.075 0.000 2.371 411 A HA 0.280 4.600 4.320 0.000 0.000 0.257 411 A C 1.353 178.893 177.584 -0.073 0.000 1.089 411 A CA -0.104 51.867 52.037 -0.109 0.000 0.794 411 A CB 0.640 19.500 19.000 -0.234 0.000 1.029 411 A HN 0.279 nan 8.150 nan 0.000 0.488 412 S N 0.439 116.106 115.700 -0.054 0.000 2.351 412 S HA -0.121 4.349 4.470 0.000 0.000 0.220 412 S C 0.759 175.337 174.600 -0.038 0.000 1.035 412 S CA 1.677 59.857 58.200 -0.034 0.000 1.031 412 S CB -0.239 62.945 63.200 -0.027 0.000 0.928 412 S HN 0.867 nan 8.310 nan 0.000 0.433 413 D N 1.431 121.797 120.400 -0.056 0.000 2.396 413 D HA 0.310 4.950 4.640 0.000 0.000 0.225 413 D C -2.109 174.147 176.300 -0.074 0.000 1.121 413 D CA -2.530 51.441 54.000 -0.048 0.000 0.853 413 D CB 1.328 42.102 40.800 -0.043 0.000 1.043 413 D HN -0.059 nan 8.370 nan 0.000 0.500 414 P HA -0.112 nan 4.420 nan 0.000 0.222 414 P C 1.201 178.518 177.300 0.028 0.000 1.147 414 P CA 0.747 63.854 63.100 0.011 0.000 0.790 414 P CB 0.363 32.119 31.700 0.093 0.000 0.780 415 Q N -0.606 119.196 119.800 0.003 0.000 2.123 415 Q HA -0.030 4.310 4.340 0.000 0.000 0.199 415 Q C 1.525 177.503 176.000 -0.038 0.000 0.966 415 Q CA 1.686 57.492 55.803 0.006 0.000 0.845 415 Q CB -0.443 28.302 28.738 0.011 0.000 0.907 415 Q HN 0.350 nan 8.270 nan 0.000 0.439 416 S N -1.382 114.271 115.700 -0.077 0.000 2.588 416 S HA 0.465 4.935 4.470 0.000 0.000 0.245 416 S C 1.143 175.621 174.600 -0.204 0.000 1.021 416 S CA 0.122 58.261 58.200 -0.103 0.000 1.006 416 S CB 0.753 63.914 63.200 -0.065 0.000 0.830 416 S HN 0.224 nan 8.310 nan 0.000 0.468 417 A N 1.102 123.722 122.820 -0.333 0.000 2.235 417 A HA 0.531 4.851 4.320 0.000 0.000 0.208 417 A C 1.303 178.482 177.584 -0.675 0.000 1.172 417 A CA 0.244 51.904 52.037 -0.628 0.000 0.786 417 A CB -0.801 17.558 19.000 -1.068 0.000 0.804 417 A HN 0.672 nan 8.150 nan 0.000 0.479 418 G N -0.029 108.549 108.800 -0.370 0.000 2.483 418 G HA2 0.475 4.435 3.960 0.000 0.000 0.248 418 G HA3 0.475 4.435 3.960 0.000 0.000 0.248 418 G C -0.162 174.603 174.900 -0.226 0.000 1.248 418 G CA -0.422 44.553 45.100 -0.209 0.000 0.838 418 G HN 0.243 nan 8.290 nan 0.000 0.566 419 R N 0.909 121.291 120.500 -0.197 0.000 2.621 419 R HA 0.440 4.780 4.340 0.000 0.000 0.284 419 R C -1.133 175.190 176.300 0.039 0.000 0.998 419 R CA -0.698 55.301 56.100 -0.167 0.000 0.895 419 R CB 2.207 32.178 30.300 -0.549 0.000 1.195 419 R HN 0.480 nan 8.270 nan 0.000 0.450 420 I N 2.172 122.786 120.570 0.074 0.000 2.466 420 I HA 0.411 4.581 4.170 0.000 0.000 0.289 420 I C -0.551 175.635 176.117 0.114 0.000 1.026 420 I CA -0.997 60.369 61.300 0.110 0.000 1.078 420 I CB 2.367 40.405 38.000 0.063 0.000 1.249 420 I HN 0.087 nan 8.210 nan 0.000 0.429 421 V N 4.574 124.574 119.914 0.143 0.000 2.531 421 V HA 0.543 4.663 4.120 0.000 0.000 0.301 421 V C -0.114 175.970 176.094 -0.018 0.000 1.034 421 V CA -0.550 61.781 62.300 0.052 0.000 0.865 421 V CB 1.917 33.780 31.823 0.066 0.000 0.995 421 V HN 0.841 nan 8.190 nan 0.000 0.424 422 S N 3.678 119.282 115.700 -0.160 0.000 2.578 422 S HA 0.894 5.364 4.470 0.000 0.000 0.301 422 S C -1.091 173.277 174.600 -0.387 0.000 1.091 422 S CA -0.628 57.508 58.200 -0.107 0.000 1.032 422 S CB 1.772 64.949 63.200 -0.039 0.000 1.064 422 S HN 0.344 nan 8.310 nan 0.000 0.508 423 F N 0.846 120.821 119.950 0.043 0.000 2.551 423 F HA 0.501 5.028 4.527 -0.000 0.000 0.316 423 F C 0.019 175.824 175.800 0.009 0.000 1.089 423 F CA -0.748 57.281 58.000 0.049 0.000 0.915 423 F CB 1.853 40.876 39.000 0.038 0.000 1.186 423 F HN 0.755 nan 8.300 nan 0.000 0.456 424 D N 0.940 121.430 120.400 0.150 0.000 2.440 424 D HA 0.525 5.165 4.640 0.000 0.000 0.258 424 D C 0.951 177.305 176.300 0.091 0.000 1.092 424 D CA -0.521 53.526 54.000 0.078 0.000 1.016 424 D CB 0.745 41.556 40.800 0.018 0.000 1.141 424 D HN 0.537 nan 8.370 nan 0.000 0.552 425 A N 0.317 123.165 122.820 0.047 0.000 1.903 425 A HA -0.133 4.187 4.320 0.000 0.000 0.219 425 A C 2.142 179.755 177.584 0.050 0.000 1.191 425 A CA 2.974 55.033 52.037 0.037 0.000 0.638 425 A CB -1.567 17.444 19.000 0.018 0.000 0.823 425 A HN 0.782 nan 8.150 nan 0.000 0.451 426 A N -2.313 120.537 122.820 0.050 0.000 2.121 426 A HA 0.349 4.669 4.320 0.000 0.000 0.218 426 A C 1.943 179.582 177.584 0.091 0.000 1.154 426 A CA 1.504 53.574 52.037 0.054 0.000 0.679 426 A CB -0.910 18.110 19.000 0.033 0.000 0.795 426 A HN 2.117 nan 8.150 nan 0.000 0.458 427 G N -2.425 106.460 108.800 0.142 0.000 2.134 427 G HA2 0.051 4.011 3.960 0.000 0.000 0.209 427 G HA3 0.051 4.011 3.960 0.000 0.000 0.209 427 G C 0.513 175.607 174.900 0.324 0.000 0.993 427 G CA 0.074 45.312 45.100 0.230 0.000 0.669 427 G HN 1.352 nan 8.290 nan 0.000 0.519 428 G N 0.401 109.324 108.800 0.205 0.000 2.372 428 G HA2 0.546 4.506 3.960 0.000 0.000 0.283 428 G HA3 0.546 4.506 3.960 0.000 0.000 0.283 428 G C 0.536 175.460 174.900 0.041 0.000 1.177 428 G CA -0.085 45.067 45.100 0.086 0.000 0.842 428 G HN 0.888 nan 8.290 nan 0.000 0.503 429 W N 1.607 122.802 121.300 -0.175 0.000 2.578 429 W HA 0.711 5.371 4.660 0.000 0.000 0.353 429 W C -1.078 175.247 176.519 -0.323 0.000 1.088 429 W CA -1.648 55.392 57.345 -0.509 0.000 1.235 429 W CB 1.341 30.443 29.460 -0.596 0.000 1.362 429 W HN 0.438 nan 8.180 nan 0.000 0.592 430 N N 1.332 119.950 118.700 -0.136 0.000 2.503 430 N HA 0.271 5.011 4.740 0.000 0.000 0.287 430 N C -1.412 174.113 175.510 0.024 0.000 1.096 430 N CA -0.468 52.511 53.050 -0.118 0.000 0.936 430 N CB 1.512 39.895 38.487 -0.175 0.000 1.570 430 N HN 0.338 nan 8.380 nan 0.000 0.504 431 I N 2.052 122.700 120.570 0.130 0.000 2.496 431 I HA 0.143 4.313 4.170 0.000 0.000 0.285 431 I C 0.524 176.650 176.117 0.015 0.000 1.080 431 I CA -0.153 61.220 61.300 0.121 0.000 1.404 431 I CB 0.713 38.813 38.000 0.167 0.000 1.403 431 I HN 0.481 nan 8.210 nan 0.000 0.539 432 E N 5.065 125.258 120.200 -0.011 0.000 2.338 432 E HA 0.069 4.419 4.350 0.000 0.000 0.272 432 E C 0.419 176.973 176.600 -0.077 0.000 1.029 432 E CA 0.035 56.392 56.400 -0.072 0.000 0.872 432 E CB 1.385 31.025 29.700 -0.100 0.000 1.015 432 E HN 0.427 nan 8.360 nan 0.000 0.417 433 E N 1.543 121.680 120.200 -0.106 0.000 2.330 433 E HA 0.004 4.354 4.350 0.000 0.000 0.200 433 E C 0.689 177.217 176.600 -0.119 0.000 0.922 433 E CA 0.297 56.645 56.400 -0.087 0.000 0.935 433 E CB 0.347 30.008 29.700 -0.066 0.000 0.917 433 E HN 0.410 nan 8.360 nan 0.000 0.491 434 E N -0.271 119.802 120.200 -0.211 0.000 2.515 434 E HA -0.050 4.300 4.350 0.000 0.000 0.201 434 E C 0.971 177.302 176.600 -0.449 0.000 1.071 434 E CA 0.741 56.948 56.400 -0.321 0.000 0.880 434 E CB 0.138 29.551 29.700 -0.478 0.000 0.828 434 E HN 0.383 nan 8.360 nan 0.000 0.540 435 G N 1.051 109.655 108.800 -0.327 0.000 2.241 435 G HA2 -0.299 3.661 3.960 0.000 0.000 0.244 435 G HA3 -0.299 3.661 3.960 0.000 0.000 0.244 435 G C 0.052 174.750 174.900 -0.336 0.000 0.998 435 G CA 0.596 45.517 45.100 -0.300 0.000 0.621 435 G HN 0.384 nan 8.290 nan 0.000 0.519 436 Y N -1.785 118.303 120.300 -0.354 0.000 2.638 436 Y HA 0.870 5.420 4.550 -0.000 0.000 0.335 436 Y C -0.676 175.151 175.900 -0.122 0.000 1.155 436 Y CA -1.235 56.729 58.100 -0.227 0.000 1.046 436 Y CB 1.107 39.387 38.460 -0.300 0.000 1.303 436 Y HN 0.446 nan 8.280 nan 0.000 0.460 437 Q N 1.407 121.283 119.800 0.126 0.000 2.578 437 Q HA 0.868 5.208 4.340 0.000 0.000 0.284 437 Q C -2.093 173.978 176.000 0.118 0.000 0.960 437 Q CA -0.185 55.663 55.803 0.076 0.000 0.809 437 Q CB 2.541 31.278 28.738 -0.002 0.000 1.462 437 Q HN 1.375 nan 8.270 nan 0.000 0.392 438 A N 0.843 123.716 122.820 0.088 0.000 2.572 438 A HA 0.862 5.182 4.320 0.000 0.000 0.295 438 A C -1.382 176.230 177.584 0.047 0.000 1.072 438 A CA -0.020 52.062 52.037 0.076 0.000 0.691 438 A CB 1.341 20.391 19.000 0.084 0.000 1.291 438 A HN 1.249 nan 8.150 nan 0.000 0.404 439 V N -1.288 118.651 119.914 0.042 0.000 2.962 439 V HA 1.044 5.164 4.120 0.000 0.000 0.313 439 V C 0.268 176.375 176.094 0.021 0.000 1.099 439 V CA 0.012 62.327 62.300 0.026 0.000 0.971 439 V CB 0.919 32.758 31.823 0.027 0.000 1.028 439 V HN 2.873 nan 8.190 nan 0.000 0.430 440 G N 2.046 110.851 108.800 0.009 0.000 2.384 440 G HA2 0.189 4.149 3.960 0.000 0.000 0.668 440 G HA3 0.189 4.149 3.960 0.000 0.000 0.668 440 G C 0.530 175.435 174.900 0.009 0.000 1.280 440 G CA 0.352 45.459 45.100 0.011 0.000 0.992 440 G HN 2.187 nan 8.290 nan 0.000 0.512 441 S N -1.226 114.486 115.700 0.021 0.000 2.399 441 S HA 0.165 4.635 4.470 0.000 0.000 0.231 441 S C 2.125 176.760 174.600 0.059 0.000 1.022 441 S CA 2.083 60.301 58.200 0.030 0.000 0.983 441 S CB -0.139 63.085 63.200 0.041 0.000 0.803 441 S HN 2.170 nan 8.310 nan 0.000 0.480 442 G N 0.907 109.764 108.800 0.095 0.000 3.337 442 G HA2 0.266 4.227 3.960 0.000 0.000 0.246 442 G HA3 0.266 4.227 3.960 0.000 0.000 0.246 442 G C 1.276 176.243 174.900 0.111 0.000 1.131 442 G CA 0.358 45.578 45.100 0.199 0.000 0.773 442 G HN 0.648 nan 8.290 nan 0.000 0.544 443 S N 0.575 116.286 115.700 0.018 0.000 2.382 443 S HA -0.101 4.369 4.470 0.000 0.000 0.228 443 S C 2.155 176.737 174.600 -0.031 0.000 1.027 443 S CA 0.701 58.906 58.200 0.009 0.000 0.991 443 S CB -0.240 62.960 63.200 -0.001 0.000 0.823 443 S HN 0.096 nan 8.310 nan 0.000 0.469 444 L N 0.631 121.757 121.223 -0.163 0.000 2.046 444 L HA 0.127 4.467 4.340 0.000 0.000 0.208 444 L C 2.327 179.101 176.870 -0.160 0.000 1.077 444 L CA 1.373 56.079 54.840 -0.224 0.000 0.747 444 L CB -1.464 40.351 42.059 -0.406 0.000 0.896 444 L HN 0.241 nan 8.230 nan 0.000 0.432 445 F N -0.426 119.531 119.950 0.012 0.000 2.134 445 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 445 F C 2.479 178.284 175.800 0.008 0.000 1.097 445 F CA 0.975 58.979 58.000 0.007 0.000 1.264 445 F CB -1.430 37.569 39.000 -0.002 0.000 1.001 445 F HN 0.069 nan 8.300 nan 0.000 0.479 446 A N -0.065 122.867 122.820 0.187 0.000 1.898 446 A HA -0.191 4.130 4.320 0.000 0.000 0.216 446 A C 2.227 179.840 177.584 0.048 0.000 1.181 446 A CA 1.659 53.759 52.037 0.106 0.000 0.620 446 A CB -0.637 18.420 19.000 0.094 0.000 0.819 446 A HN 0.323 nan 8.150 nan 0.000 0.442 447 K N -0.294 120.145 120.400 0.064 0.000 2.057 447 K HA -0.040 4.280 4.320 0.000 0.000 0.206 447 K C 2.361 178.983 176.600 0.038 0.000 1.050 447 K CA 1.375 57.715 56.287 0.088 0.000 0.935 447 K CB -0.167 32.428 32.500 0.159 0.000 0.715 447 K HN 0.380 nan 8.250 nan 0.000 0.439 448 S N 0.236 115.967 115.700 0.052 0.000 2.382 448 S HA -0.147 4.323 4.470 0.000 0.000 0.228 448 S C 2.018 176.630 174.600 0.019 0.000 1.027 448 S CA 1.353 59.584 58.200 0.052 0.000 0.991 448 S CB -0.218 63.030 63.200 0.079 0.000 0.823 448 S HN 0.315 nan 8.310 nan 0.000 0.469 449 S N 0.989 116.700 115.700 0.018 0.000 2.356 449 S HA -0.012 4.458 4.470 0.000 0.000 0.223 449 S C 1.897 176.446 174.600 -0.084 0.000 1.032 449 S CA 1.124 59.323 58.200 -0.002 0.000 1.005 449 S CB -0.297 62.923 63.200 0.033 0.000 0.867 449 S HN 0.448 nan 8.310 nan 0.000 0.449 450 M N 0.722 120.192 119.600 -0.217 0.000 2.229 450 M HA -0.054 4.426 4.480 0.000 0.000 0.264 450 M C 2.302 178.285 176.300 -0.529 0.000 1.063 450 M CA 1.211 56.230 55.300 -0.468 0.000 1.114 450 M CB -0.249 31.830 32.600 -0.868 0.000 1.387 450 M HN 0.265 nan 8.290 nan 0.000 0.420 451 K N 0.340 120.525 120.400 -0.359 0.000 2.147 451 K HA -0.159 4.161 4.320 0.000 0.000 0.205 451 K C 1.724 178.338 176.600 0.023 0.000 1.049 451 K CA 1.092 57.343 56.287 -0.059 0.000 0.936 451 K CB 0.218 32.766 32.500 0.080 0.000 0.722 451 K HN 0.150 nan 8.250 nan 0.000 0.446 452 K N 0.085 120.483 120.400 -0.002 0.000 2.284 452 K HA 0.056 4.376 4.320 0.000 0.000 0.198 452 K C 1.801 178.416 176.600 0.026 0.000 1.048 452 K CA 0.523 56.825 56.287 0.025 0.000 0.987 452 K CB 0.362 32.874 32.500 0.020 0.000 0.800 452 K HN 0.206 nan 8.250 nan 0.000 0.486 453 L N -0.612 120.617 121.223 0.011 0.000 2.590 453 L HA 0.088 4.428 4.340 0.000 0.000 0.227 453 L C 1.914 178.821 176.870 0.061 0.000 1.099 453 L CA -0.006 54.847 54.840 0.021 0.000 0.872 453 L CB -0.200 41.862 42.059 0.005 0.000 1.088 453 L HN -0.025 nan 8.230 nan 0.000 0.479 454 Y N 1.643 121.905 120.300 -0.063 0.000 2.333 454 Y HA -0.273 4.277 4.550 0.000 0.000 0.290 454 Y C 2.787 178.710 175.900 0.038 0.000 1.144 454 Y CA 1.254 59.350 58.100 -0.007 0.000 1.228 454 Y CB -0.166 38.321 38.460 0.043 0.000 0.985 454 Y HN 0.279 nan 8.280 nan 0.000 0.542 455 S N -0.859 114.831 115.700 -0.016 0.000 2.447 455 S HA -0.208 4.262 4.470 0.000 0.000 0.233 455 S C 1.551 176.087 174.600 -0.106 0.000 1.006 455 S CA 1.164 59.318 58.200 -0.077 0.000 0.957 455 S CB -0.472 62.728 63.200 0.001 0.000 0.773 455 S HN 0.648 nan 8.310 nan 0.000 0.507 456 Q N 0.720 120.470 119.800 -0.084 0.000 2.444 456 Q HA 0.188 4.528 4.340 0.000 0.000 0.206 456 Q C -0.409 175.532 176.000 -0.099 0.000 0.948 456 Q CA 0.117 55.877 55.803 -0.071 0.000 0.946 456 Q CB 0.078 28.791 28.738 -0.041 0.000 1.027 456 Q HN 0.405 nan 8.270 nan 0.000 0.513 457 V N 2.028 121.835 119.914 -0.180 0.000 2.372 457 V HA 0.026 4.146 4.120 0.000 0.000 0.261 457 V C 1.104 177.111 176.094 -0.146 0.000 1.055 457 V CA 0.597 62.791 62.300 -0.176 0.000 0.930 457 V CB 0.739 32.396 31.823 -0.277 0.000 1.031 457 V HN 0.357 nan 8.190 nan 0.000 0.479 458 T N -0.513 113.998 114.554 -0.071 0.000 2.964 458 T HA 0.202 4.552 4.350 0.000 0.000 0.249 458 T C 0.284 174.991 174.700 0.013 0.000 1.000 458 T CA 0.270 62.350 62.100 -0.033 0.000 0.992 458 T CB 0.471 69.318 68.868 -0.036 0.000 1.087 458 T HN 0.669 nan 8.240 nan 0.000 0.489 459 D N -0.382 120.005 120.400 -0.022 0.000 2.812 459 D HA 0.353 4.993 4.640 0.000 0.000 0.318 459 D C 1.325 177.426 176.300 -0.332 0.000 1.234 459 D CA -0.177 53.792 54.000 -0.052 0.000 0.989 459 D CB 0.868 41.635 40.800 -0.056 0.000 1.442 459 D HN 0.049 nan 8.370 nan 0.000 0.537 460 G N -0.376 108.038 108.800 -0.644 0.000 2.422 460 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 460 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 460 G C 1.009 175.621 174.900 -0.478 0.000 1.146 460 G CA 0.907 45.371 45.100 -1.060 0.000 0.769 460 G HN 0.521 nan 8.290 nan 0.000 0.547 461 D N 0.610 120.847 120.400 -0.272 0.000 2.117 461 D HA -0.114 4.526 4.640 0.000 0.000 0.198 461 D C 2.987 179.209 176.300 -0.130 0.000 0.982 461 D CA 1.576 55.478 54.000 -0.163 0.000 0.828 461 D CB -0.080 40.651 40.800 -0.115 0.000 0.967 461 D HN 0.440 nan 8.370 nan 0.000 0.464 462 S N -0.449 115.177 115.700 -0.124 0.000 2.428 462 S HA -0.011 4.459 4.470 0.000 0.000 0.230 462 S C 2.169 176.731 174.600 -0.062 0.000 1.014 462 S CA 1.103 59.254 58.200 -0.082 0.000 0.957 462 S CB -0.378 62.779 63.200 -0.071 0.000 0.784 462 S HN 0.202 nan 8.310 nan 0.000 0.499 463 G N 1.793 110.538 108.800 -0.091 0.000 2.402 463 G HA2 -0.057 3.903 3.960 0.000 0.000 0.216 463 G HA3 -0.057 3.903 3.960 0.000 0.000 0.216 463 G C 1.341 176.249 174.900 0.013 0.000 1.162 463 G CA 0.864 45.961 45.100 -0.005 0.000 0.777 463 G HN 0.486 nan 8.290 nan 0.000 0.539 464 L N 0.238 121.429 121.223 -0.053 0.000 2.217 464 L HA 0.250 4.590 4.340 0.000 0.000 0.211 464 L C 2.543 179.408 176.870 -0.008 0.000 1.107 464 L CA 1.448 56.275 54.840 -0.022 0.000 0.783 464 L CB -0.318 41.708 42.059 -0.056 0.000 0.919 464 L HN 0.177 nan 8.230 nan 0.000 0.442 465 R N -1.225 119.260 120.500 -0.024 0.000 2.093 465 R HA -0.051 4.289 4.340 0.000 0.000 0.224 465 R C 2.018 178.320 176.300 0.002 0.000 1.101 465 R CA 1.407 57.494 56.100 -0.021 0.000 0.979 465 R CB -0.104 30.173 30.300 -0.039 0.000 0.877 465 R HN 0.329 nan 8.270 nan 0.000 0.441 466 V N 1.213 121.136 119.914 0.016 0.000 2.358 466 V HA -0.204 3.916 4.120 0.000 0.000 0.246 466 V C 2.503 178.626 176.094 0.049 0.000 1.047 466 V CA 1.879 64.200 62.300 0.035 0.000 1.035 466 V CB -0.624 31.236 31.823 0.062 0.000 0.658 466 V HN 0.487 nan 8.190 nan 0.000 0.452 467 A N -0.183 122.675 122.820 0.064 0.000 1.883 467 A HA -0.175 4.145 4.320 0.000 0.000 0.217 467 A C 2.375 180.002 177.584 0.072 0.000 1.186 467 A CA 2.199 54.281 52.037 0.075 0.000 0.624 467 A CB -0.719 18.333 19.000 0.086 0.000 0.822 467 A HN 0.341 nan 8.150 nan 0.000 0.444 468 V N -0.206 119.745 119.914 0.062 0.000 2.427 468 V HA -0.230 3.890 4.120 0.000 0.000 0.248 468 V C 2.456 178.615 176.094 0.108 0.000 1.051 468 V CA 2.218 64.566 62.300 0.081 0.000 1.048 468 V CB -0.649 31.209 31.823 0.058 0.000 0.666 468 V HN 0.737 nan 8.190 nan 0.000 0.456 469 E N 0.082 120.327 120.200 0.075 0.000 2.106 469 E HA -0.161 4.189 4.350 0.000 0.000 0.192 469 E C 2.265 178.944 176.600 0.132 0.000 0.984 469 E CA 1.089 57.544 56.400 0.092 0.000 0.806 469 E CB -0.180 29.537 29.700 0.029 0.000 0.750 469 E HN 0.578 nan 8.360 nan 0.000 0.458 470 A N 0.581 123.454 122.820 0.088 0.000 1.933 470 A HA -0.148 4.172 4.320 0.000 0.000 0.218 470 A C 1.999 179.640 177.584 0.095 0.000 1.175 470 A CA 0.893 52.975 52.037 0.074 0.000 0.628 470 A CB -0.371 18.654 19.000 0.042 0.000 0.814 470 A HN 0.273 nan 8.150 nan 0.000 0.444 471 L N -2.071 119.215 121.223 0.104 0.000 2.217 471 L HA -0.023 4.317 4.340 0.000 0.000 0.211 471 L C 2.190 179.114 176.870 0.090 0.000 1.107 471 L CA 1.461 56.356 54.840 0.093 0.000 0.783 471 L CB -1.096 41.020 42.059 0.094 0.000 0.919 471 L HN 0.595 nan 8.230 nan 0.000 0.442 472 Y N 0.134 120.450 120.300 0.026 0.000 2.200 472 Y HA -0.211 4.339 4.550 0.000 0.000 0.290 472 Y C 2.304 178.202 175.900 -0.004 0.000 1.137 472 Y CA 1.680 59.789 58.100 0.014 0.000 1.163 472 Y CB 0.033 38.503 38.460 0.017 0.000 0.988 472 Y HN 0.219 nan 8.280 nan 0.000 0.518 473 D N -0.111 120.353 120.400 0.107 0.000 2.178 473 D HA -0.134 4.506 4.640 0.000 0.000 0.202 473 D C 2.193 178.460 176.300 -0.055 0.000 0.974 473 D CA 1.221 55.237 54.000 0.027 0.000 0.841 473 D CB -0.264 40.587 40.800 0.086 0.000 0.953 473 D HN 0.488 nan 8.370 nan 0.000 0.478 474 A N 1.090 123.916 122.820 0.009 0.000 1.898 474 A HA -0.015 4.305 4.320 0.000 0.000 0.216 474 A C 2.306 179.848 177.584 -0.071 0.000 1.181 474 A CA 1.925 53.994 52.037 0.052 0.000 0.620 474 A CB -0.560 18.501 19.000 0.101 0.000 0.819 474 A HN 0.222 nan 8.150 nan 0.000 0.442 475 A N -0.511 122.232 122.820 -0.128 0.000 2.015 475 A HA -0.126 4.194 4.320 0.000 0.000 0.219 475 A C 1.803 179.231 177.584 -0.261 0.000 1.163 475 A CA 1.941 53.870 52.037 -0.181 0.000 0.646 475 A CB -0.505 18.373 19.000 -0.204 0.000 0.806 475 A HN 0.475 nan 8.150 nan 0.000 0.448 476 D N -0.191 120.008 120.400 -0.336 0.000 2.149 476 D HA -0.092 4.548 4.640 0.000 0.000 0.201 476 D C 0.946 177.056 176.300 -0.317 0.000 0.972 476 D CA 1.254 55.057 54.000 -0.328 0.000 0.835 476 D CB -0.027 40.590 40.800 -0.305 0.000 0.966 476 D HN 0.393 nan 8.370 nan 0.000 0.476 477 D N -0.773 119.351 120.400 -0.460 0.000 2.389 477 D HA 0.031 4.671 4.640 0.000 0.000 0.206 477 D C -0.329 175.629 176.300 -0.570 0.000 1.055 477 D CA 0.137 53.707 54.000 -0.717 0.000 0.856 477 D CB 0.579 40.499 40.800 -1.467 0.000 0.957 477 D HN 0.187 nan 8.370 nan 0.000 0.509 478 D N -0.084 120.143 120.400 -0.288 0.000 2.549 478 D HA 0.064 4.704 4.640 0.000 0.000 0.251 478 D C 1.140 177.415 176.300 -0.042 0.000 1.153 478 D CA -0.465 53.516 54.000 -0.031 0.000 0.861 478 D CB 1.511 42.412 40.800 0.169 0.000 1.207 478 D HN -0.200 nan 8.370 nan 0.000 0.543 479 S N 2.484 118.166 115.700 -0.030 0.000 2.474 479 S HA -0.091 4.379 4.470 0.000 0.000 0.235 479 S C 1.717 176.306 174.600 -0.018 0.000 0.997 479 S CA 0.674 58.854 58.200 -0.034 0.000 0.949 479 S CB -0.082 63.102 63.200 -0.026 0.000 0.766 479 S HN 0.441 nan 8.310 nan 0.000 0.517 480 A N 0.689 123.511 122.820 0.003 0.000 2.218 480 A HA 0.322 4.642 4.320 0.000 0.000 0.209 480 A C 0.990 178.575 177.584 0.003 0.000 1.168 480 A CA 0.310 52.351 52.037 0.006 0.000 0.804 480 A CB -0.242 18.770 19.000 0.019 0.000 0.834 480 A HN 0.453 nan 8.150 nan 0.000 0.482 481 T N 0.566 115.119 114.554 -0.002 0.000 2.794 481 T HA 0.519 4.869 4.350 0.000 0.000 0.280 481 T C 0.316 174.994 174.700 -0.037 0.000 0.987 481 T CA 0.013 62.109 62.100 -0.007 0.000 0.993 481 T CB 1.521 70.395 68.868 0.009 0.000 0.939 481 T HN 0.311 nan 8.240 nan 0.000 0.449 482 G N 1.593 110.373 108.800 -0.034 0.000 2.353 482 G HA2 0.551 4.511 3.960 0.000 0.000 0.284 482 G HA3 0.551 4.511 3.960 0.000 0.000 0.284 482 G C 0.407 175.269 174.900 -0.063 0.000 1.172 482 G CA -0.613 44.455 45.100 -0.053 0.000 0.854 482 G HN 0.864 nan 8.290 nan 0.000 0.485 483 G N 1.715 110.458 108.800 -0.095 0.000 2.547 483 G HA2 0.631 4.591 3.960 0.000 0.000 0.291 483 G HA3 0.631 4.591 3.960 0.000 0.000 0.291 483 G C -2.126 172.740 174.900 -0.057 0.000 1.211 483 G CA -1.081 43.959 45.100 -0.099 0.000 0.950 483 G HN 0.575 nan 8.290 nan 0.000 0.504 484 P HA 0.108 nan 4.420 nan 0.000 0.267 484 P C -1.037 176.152 177.300 -0.184 0.000 1.209 484 P CA -0.052 63.005 63.100 -0.072 0.000 0.763 484 P CB 1.181 33.005 31.700 0.207 0.000 0.816 485 D N 3.625 123.796 120.400 -0.382 0.000 2.456 485 D HA 0.094 4.734 4.640 0.000 0.000 0.219 485 D C 0.882 176.967 176.300 -0.358 0.000 1.126 485 D CA -0.423 53.405 54.000 -0.287 0.000 0.890 485 D CB 0.469 41.126 40.800 -0.238 0.000 1.025 485 D HN 0.009 nan 8.370 nan 0.000 0.511 486 L N 3.817 124.945 121.223 -0.158 0.000 2.291 486 L HA -0.051 4.289 4.340 0.000 0.000 0.214 486 L C 2.273 179.139 176.870 -0.007 0.000 1.120 486 L CA 0.645 55.473 54.840 -0.021 0.000 0.799 486 L CB -0.255 41.851 42.059 0.079 0.000 0.925 486 L HN 0.331 nan 8.230 nan 0.000 0.446 487 V N -0.847 119.043 119.914 -0.039 0.000 2.346 487 V HA -0.172 3.948 4.120 0.000 0.000 0.244 487 V C 2.422 178.500 176.094 -0.028 0.000 1.037 487 V CA 1.472 63.759 62.300 -0.021 0.000 1.029 487 V CB -0.413 31.396 31.823 -0.024 0.000 0.663 487 V HN 0.373 nan 8.190 nan 0.000 0.454 488 R N -0.197 120.265 120.500 -0.063 0.000 2.254 488 R HA 0.236 4.576 4.340 0.000 0.000 0.195 488 R C 1.492 177.759 176.300 -0.054 0.000 0.957 488 R CA 0.674 56.740 56.100 -0.055 0.000 1.024 488 R CB 0.236 30.494 30.300 -0.070 0.000 0.952 488 R HN 0.585 nan 8.270 nan 0.000 0.484 489 G N 1.883 110.623 108.800 -0.099 0.000 2.182 489 G HA2 -0.246 3.714 3.960 0.000 0.000 0.248 489 G HA3 -0.246 3.714 3.960 0.000 0.000 0.248 489 G C -0.056 174.752 174.900 -0.154 0.000 1.042 489 G CA -0.152 44.938 45.100 -0.017 0.000 0.775 489 G HN 0.210 nan 8.290 nan 0.000 0.501 490 I N -0.308 119.977 120.570 -0.475 0.000 2.377 490 I HA 0.722 4.892 4.170 0.000 0.000 0.293 490 I C 0.011 175.678 176.117 -0.750 0.000 0.987 490 I CA -0.950 60.131 61.300 -0.365 0.000 1.185 490 I CB 1.091 38.977 38.000 -0.190 0.000 1.341 490 I HN -0.022 nan 8.210 nan 0.000 0.455 491 F N 5.253 125.211 119.950 0.013 0.000 2.620 491 F HA 0.572 5.099 4.527 0.000 0.000 0.320 491 F C -2.326 173.481 175.800 0.012 0.000 1.069 491 F CA -2.467 55.543 58.000 0.017 0.000 0.953 491 F CB 1.095 40.104 39.000 0.016 0.000 1.322 491 F HN 0.179 nan 8.300 nan 0.000 0.479 492 P HA 0.132 nan 4.420 nan 0.000 0.269 492 P C -0.558 176.800 177.300 0.097 0.000 1.215 492 P CA -0.118 63.048 63.100 0.110 0.000 0.780 492 P CB 0.463 32.230 31.700 0.111 0.000 0.898 493 T N -0.735 113.845 114.554 0.044 0.000 2.934 493 T HA 0.799 5.149 4.350 0.000 0.000 0.283 493 T C -0.463 174.246 174.700 0.014 0.000 1.005 493 T CA -0.725 61.385 62.100 0.017 0.000 1.041 493 T CB 1.353 70.198 68.868 -0.038 0.000 1.042 493 T HN 0.442 nan 8.240 nan 0.000 0.505 494 A N 1.056 123.883 122.820 0.012 0.000 2.606 494 A HA 0.749 5.069 4.320 0.000 0.000 0.293 494 A C -1.253 176.345 177.584 0.023 0.000 1.082 494 A CA -0.820 51.231 52.037 0.024 0.000 0.685 494 A CB 1.782 20.803 19.000 0.035 0.000 1.284 494 A HN 0.920 nan 8.150 nan 0.000 0.408 495 V N 1.506 121.447 119.914 0.045 0.000 2.709 495 V HA 0.602 4.722 4.120 0.000 0.000 0.308 495 V C -0.809 175.337 176.094 0.087 0.000 1.062 495 V CA -0.364 61.969 62.300 0.055 0.000 0.901 495 V CB 1.863 33.723 31.823 0.062 0.000 1.003 495 V HN 0.843 nan 8.190 nan 0.000 0.425 496 I N 5.014 125.636 120.570 0.087 0.000 2.465 496 I HA 0.643 4.813 4.170 0.000 0.000 0.291 496 I C -1.274 174.916 176.117 0.122 0.000 1.014 496 I CA -0.595 60.788 61.300 0.139 0.000 1.093 496 I CB 1.477 39.547 38.000 0.116 0.000 1.267 496 I HN 0.568 nan 8.210 nan 0.000 0.431 497 I N 6.943 127.608 120.570 0.158 0.000 2.466 497 I HA 0.464 4.634 4.170 0.000 0.000 0.289 497 I C -1.240 174.900 176.117 0.039 0.000 1.026 497 I CA -0.492 60.865 61.300 0.095 0.000 1.078 497 I CB 1.714 39.804 38.000 0.151 0.000 1.249 497 I HN 0.545 nan 8.210 nan 0.000 0.429 498 D N 4.603 124.922 120.400 -0.135 0.000 2.837 498 D HA 0.445 5.085 4.640 0.000 0.000 0.294 498 D C 0.757 176.549 176.300 -0.846 0.000 1.158 498 D CA -0.595 53.135 54.000 -0.451 0.000 1.073 498 D CB 0.805 41.522 40.800 -0.137 0.000 1.419 498 D HN 0.360 nan 8.370 nan 0.000 0.584 499 A N -0.701 121.590 122.820 -0.882 0.000 2.125 499 A HA -0.112 4.208 4.320 0.000 0.000 0.219 499 A C 1.093 178.641 177.584 -0.060 0.000 1.156 499 A CA 1.415 53.148 52.037 -0.506 0.000 0.671 499 A CB -0.679 18.206 19.000 -0.190 0.000 0.794 499 A HN 0.498 nan 8.150 nan 0.000 0.459 500 D N -0.812 119.530 120.400 -0.097 0.000 2.339 500 D HA 0.353 4.993 4.640 0.000 0.000 0.217 500 D C 1.043 177.258 176.300 -0.140 0.000 1.050 500 D CA 1.213 55.181 54.000 -0.053 0.000 0.856 500 D CB 0.306 41.077 40.800 -0.048 0.000 0.922 500 D HN 0.579 nan 8.370 nan 0.000 0.518 501 G N 0.596 109.247 108.800 -0.249 0.000 2.525 501 G HA2 0.100 4.060 3.960 0.000 0.000 0.685 501 G HA3 0.100 4.060 3.960 0.000 0.000 0.685 501 G C -0.632 174.109 174.900 -0.265 0.000 1.290 501 G CA -0.513 44.270 45.100 -0.529 0.000 0.915 501 G HN 0.315 nan 8.290 nan 0.000 0.548 502 A N -0.865 121.809 122.820 -0.243 0.000 2.366 502 A HA 0.751 5.071 4.320 0.000 0.000 0.272 502 A C 0.172 177.724 177.584 -0.055 0.000 1.135 502 A CA 0.112 52.100 52.037 -0.081 0.000 0.804 502 A CB 1.199 20.180 19.000 -0.032 0.000 1.064 502 A HN 1.924 nan 8.150 nan 0.000 0.499 503 V N 3.189 123.095 119.914 -0.013 0.000 2.760 503 V HA 0.243 4.363 4.120 0.000 0.000 0.309 503 V C -0.793 175.308 176.094 0.012 0.000 1.077 503 V CA -0.907 61.389 62.300 -0.007 0.000 0.910 503 V CB 2.163 33.979 31.823 -0.012 0.000 1.008 503 V HN 0.951 nan 8.190 nan 0.000 0.424 504 D N 2.743 123.150 120.400 0.011 0.000 2.348 504 D HA 0.229 4.869 4.640 0.000 0.000 0.253 504 D C -0.153 176.151 176.300 0.007 0.000 1.161 504 D CA 0.146 54.154 54.000 0.013 0.000 0.876 504 D CB 2.037 42.845 40.800 0.015 0.000 1.160 504 D HN 0.216 nan 8.370 nan 0.000 0.459 505 V N 5.756 125.675 119.914 0.008 0.000 2.555 505 V HA 0.120 4.240 4.120 0.000 0.000 0.286 505 V C -1.582 174.508 176.094 -0.005 0.000 1.044 505 V CA -1.171 61.128 62.300 -0.001 0.000 1.026 505 V CB 0.829 32.651 31.823 -0.001 0.000 0.981 505 V HN 0.449 nan 8.190 nan 0.000 0.480 506 P HA 0.076 nan 4.420 nan 0.000 0.268 506 P C 0.678 177.963 177.300 -0.026 0.000 1.205 506 P CA -0.095 62.996 63.100 -0.015 0.000 0.771 506 P CB 1.037 32.724 31.700 -0.021 0.000 0.858 507 E N 2.005 122.200 120.200 -0.009 0.000 2.130 507 E HA -0.223 4.127 4.350 0.000 0.000 0.196 507 E C 1.736 178.272 176.600 -0.105 0.000 0.998 507 E CA 1.948 58.346 56.400 -0.004 0.000 0.806 507 E CB -0.081 29.657 29.700 0.062 0.000 0.738 507 E HN 0.555 nan 8.360 nan 0.000 0.459 508 S N 0.154 115.796 115.700 -0.097 0.000 2.399 508 S HA -0.193 4.277 4.470 0.000 0.000 0.231 508 S C 2.030 176.521 174.600 -0.181 0.000 1.022 508 S CA 1.098 59.210 58.200 -0.145 0.000 0.983 508 S CB -0.256 62.894 63.200 -0.084 0.000 0.803 508 S HN 0.245 nan 8.310 nan 0.000 0.480 509 R N 0.721 121.140 120.500 -0.135 0.000 2.119 509 R HA 0.213 4.553 4.340 0.000 0.000 0.222 509 R C 2.129 178.338 176.300 -0.152 0.000 1.088 509 R CA 1.112 57.138 56.100 -0.124 0.000 0.984 509 R CB -0.289 29.962 30.300 -0.082 0.000 0.884 509 R HN 0.495 nan 8.270 nan 0.000 0.447 510 I N 0.643 121.114 120.570 -0.164 0.000 2.439 510 I HA -0.146 4.025 4.170 0.000 0.000 0.251 510 I C 2.433 178.346 176.117 -0.340 0.000 1.139 510 I CA 0.977 62.186 61.300 -0.151 0.000 1.438 510 I CB -0.189 37.784 38.000 -0.045 0.000 1.085 510 I HN 0.230 nan 8.210 nan 0.000 0.427 511 A N 0.309 122.725 122.820 -0.673 0.000 1.933 511 A HA -0.183 4.137 4.320 0.000 0.000 0.218 511 A C 2.231 179.513 177.584 -0.504 0.000 1.175 511 A CA 1.485 52.815 52.037 -1.178 0.000 0.628 511 A CB -0.326 17.921 19.000 -1.256 0.000 0.814 511 A HN 0.286 nan 8.150 nan 0.000 0.444 512 E N -0.079 119.941 120.200 -0.301 0.000 2.152 512 E HA -0.038 4.312 4.350 0.000 0.000 0.192 512 E C 2.030 178.552 176.600 -0.131 0.000 0.983 512 E CA 0.595 56.892 56.400 -0.172 0.000 0.818 512 E CB -0.332 29.291 29.700 -0.128 0.000 0.758 512 E HN 0.678 nan 8.360 nan 0.000 0.467 513 L N 0.277 121.421 121.223 -0.132 0.000 2.093 513 L HA -0.118 4.222 4.340 0.000 0.000 0.208 513 L C 2.460 179.284 176.870 -0.077 0.000 1.085 513 L CA 1.118 55.904 54.840 -0.091 0.000 0.755 513 L CB -0.443 41.573 42.059 -0.072 0.000 0.904 513 L HN 0.047 nan 8.230 nan 0.000 0.435 514 A N -0.052 122.734 122.820 -0.055 0.000 1.898 514 A HA -0.200 4.120 4.320 0.000 0.000 0.216 514 A C 2.372 179.952 177.584 -0.007 0.000 1.181 514 A CA 1.390 53.444 52.037 0.029 0.000 0.620 514 A CB -0.428 18.718 19.000 0.243 0.000 0.819 514 A HN 0.257 nan 8.150 nan 0.000 0.442 515 R N -0.555 119.934 120.500 -0.018 0.000 2.081 515 R HA -0.080 4.260 4.340 0.000 0.000 0.235 515 R C 2.397 178.664 176.300 -0.056 0.000 1.131 515 R CA 1.341 57.432 56.100 -0.015 0.000 0.960 515 R CB -0.388 29.896 30.300 -0.026 0.000 0.856 515 R HN 0.507 nan 8.270 nan 0.000 0.436 516 A N 0.378 123.153 122.820 -0.076 0.000 1.969 516 A HA -0.122 4.198 4.320 0.000 0.000 0.218 516 A C 2.061 179.575 177.584 -0.116 0.000 1.169 516 A CA 1.185 53.172 52.037 -0.083 0.000 0.635 516 A CB -0.370 18.583 19.000 -0.078 0.000 0.810 516 A HN 0.239 nan 8.150 nan 0.000 0.445 517 I N -0.649 119.820 120.570 -0.169 0.000 2.353 517 I HA -0.181 3.989 4.170 0.000 0.000 0.248 517 I C 2.219 178.133 176.117 -0.339 0.000 1.119 517 I CA 0.948 62.082 61.300 -0.277 0.000 1.417 517 I CB -0.171 37.593 38.000 -0.392 0.000 1.078 517 I HN 0.279 nan 8.210 nan 0.000 0.421 518 I N 0.550 120.945 120.570 -0.291 0.000 2.252 518 I HA -0.268 3.902 4.170 0.000 0.000 0.245 518 I C 2.362 178.424 176.117 -0.092 0.000 1.102 518 I CA 1.524 62.713 61.300 -0.185 0.000 1.385 518 I CB -0.249 37.719 38.000 -0.052 0.000 1.064 518 I HN 0.203 nan 8.210 nan 0.000 0.414 519 E N 0.022 120.177 120.200 -0.074 0.000 2.072 519 E HA -0.217 4.133 4.350 0.000 0.000 0.191 519 E C 2.210 178.780 176.600 -0.051 0.000 0.985 519 E CA 1.461 57.833 56.400 -0.047 0.000 0.801 519 E CB -0.136 29.541 29.700 -0.038 0.000 0.750 519 E HN 0.290 nan 8.360 nan 0.000 0.452 520 S N 0.181 115.838 115.700 -0.071 0.000 2.442 520 S HA -0.119 4.351 4.470 0.000 0.000 0.236 520 S C 1.639 176.207 174.600 -0.054 0.000 1.007 520 S CA 0.987 59.149 58.200 -0.063 0.000 0.965 520 S CB 0.014 63.167 63.200 -0.078 0.000 0.773 520 S HN 0.127 nan 8.310 nan 0.000 0.504 521 R N 0.359 120.822 120.500 -0.061 0.000 2.397 521 R HA 0.342 4.682 4.340 0.000 0.000 0.241 521 R C 0.443 176.740 176.300 -0.006 0.000 0.914 521 R CA -0.130 55.953 56.100 -0.029 0.000 1.071 521 R CB 0.511 30.798 30.300 -0.021 0.000 1.116 521 R HN 0.220 nan 8.270 nan 0.000 0.524 522 S N 0.000 115.693 115.700 -0.011 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 522 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517