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_J 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 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 0.000 174.734 174.700 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 0.071 0.000 0.612 303 I N 3.139 123.744 120.570 0.060 0.000 2.474 303 I HA 0.746 4.913 4.170 -0.004 0.000 0.294 303 I C 0.198 176.363 176.117 0.079 0.000 1.005 303 I CA -1.099 60.240 61.300 0.066 0.000 1.113 303 I CB 1.653 39.693 38.000 0.066 0.000 1.289 303 I HN 0.627 nan 8.210 nan 0.000 0.436 304 V N 1.772 121.739 119.914 0.087 0.000 2.914 304 V HA 1.045 5.162 4.120 -0.004 0.000 0.314 304 V C -0.453 175.710 176.094 0.115 0.000 1.084 304 V CA -0.784 61.577 62.300 0.101 0.000 0.963 304 V CB 1.821 33.701 31.823 0.095 0.000 1.025 304 V HN 0.940 nan 8.190 nan 0.000 0.432 305 A N 4.046 126.947 122.820 0.134 0.000 2.459 305 A HA 0.943 5.261 4.320 -0.004 0.000 0.296 305 A C -1.162 176.527 177.584 0.175 0.000 1.039 305 A CA -0.558 51.568 52.037 0.148 0.000 0.698 305 A CB 1.613 20.695 19.000 0.138 0.000 1.261 305 A HN 2.181 nan 8.150 nan 0.000 0.405 306 L N -0.950 120.395 121.223 0.204 0.000 2.434 306 L HA 0.774 5.111 4.340 -0.004 0.000 0.260 306 L C -0.688 176.353 176.870 0.285 0.000 0.983 306 L CA -0.798 54.196 54.840 0.256 0.000 0.820 306 L CB 1.564 43.815 42.059 0.321 0.000 1.361 306 L HN 0.484 nan 8.230 nan 0.000 0.410 307 K N 1.780 122.352 120.400 0.285 0.000 2.172 307 K HA 0.610 4.927 4.320 -0.004 0.000 0.276 307 K C -1.428 175.377 176.600 0.341 0.000 1.013 307 K CA -0.455 55.962 56.287 0.216 0.000 0.913 307 K CB 1.212 33.796 32.500 0.140 0.000 1.055 307 K HN 0.749 nan 8.250 nan 0.000 0.461 308 Y N -0.240 120.166 120.300 0.177 0.000 2.581 308 Y HA 0.525 5.072 4.550 -0.004 0.000 0.345 308 Y C -2.988 172.967 175.900 0.091 0.000 1.036 308 Y CA -3.749 54.418 58.100 0.111 0.000 1.042 308 Y CB 0.548 39.056 38.460 0.079 0.000 1.289 308 Y HN 0.398 nan 8.280 nan 0.000 0.471 309 P HA 0.207 nan 4.420 nan 0.000 0.262 309 P C 0.725 178.080 177.300 0.091 0.000 1.199 309 P CA 2.071 65.235 63.100 0.106 0.000 0.763 309 P CB 0.717 32.493 31.700 0.126 0.000 0.790 310 G N 1.967 110.764 108.800 -0.006 0.000 2.176 310 G HA2 -0.030 3.927 3.960 -0.004 0.000 0.253 310 G HA3 -0.030 3.927 3.960 -0.004 0.000 0.253 310 G C 0.402 175.229 174.900 -0.121 0.000 0.979 310 G CA -0.089 45.029 45.100 0.030 0.000 0.641 310 G HN 0.965 nan 8.290 nan 0.000 0.530 311 G N -2.314 106.104 108.800 -0.636 0.000 2.435 311 G HA2 0.658 4.616 3.960 -0.004 0.000 0.296 311 G HA3 0.658 4.616 3.960 -0.004 0.000 0.296 311 G C -1.440 173.052 174.900 -0.679 0.000 1.240 311 G CA 0.450 45.191 45.100 -0.598 0.000 0.872 311 G HN 1.553 nan 8.290 nan 0.000 0.480 312 V N -0.973 118.793 119.914 -0.247 0.000 2.971 312 V HA 0.800 4.917 4.120 -0.004 0.000 0.309 312 V C -1.274 174.997 176.094 0.294 0.000 1.130 312 V CA -0.636 61.701 62.300 0.062 0.000 0.964 312 V CB 1.902 33.780 31.823 0.090 0.000 1.029 312 V HN 1.455 nan 8.190 nan 0.000 0.427 313 V N 7.352 127.454 119.914 0.314 0.000 2.588 313 V HA 0.720 4.838 4.120 -0.004 0.000 0.304 313 V C -0.676 175.525 176.094 0.177 0.000 1.042 313 V CA -0.519 61.927 62.300 0.244 0.000 0.877 313 V CB 1.750 33.707 31.823 0.222 0.000 0.996 313 V HN 0.996 nan 8.190 nan 0.000 0.425 314 M N 6.547 126.232 119.600 0.142 0.000 2.253 314 M HA 0.858 5.335 4.480 -0.004 0.000 0.314 314 M C -0.787 175.567 176.300 0.091 0.000 1.019 314 M CA -0.417 54.956 55.300 0.121 0.000 0.932 314 M CB 1.641 34.316 32.600 0.126 0.000 1.606 314 M HN 0.883 nan 8.290 nan 0.000 0.430 315 A N 3.238 126.108 122.820 0.085 0.000 2.414 315 A HA 0.947 5.265 4.320 -0.004 0.000 0.306 315 A C -0.710 176.911 177.584 0.063 0.000 1.054 315 A CA -0.555 51.522 52.037 0.067 0.000 0.724 315 A CB 1.763 20.805 19.000 0.071 0.000 1.267 315 A HN 0.917 nan 8.150 nan 0.000 0.418 316 G N 1.104 109.933 108.800 0.047 0.000 2.571 316 G HA2 0.564 4.521 3.960 -0.004 0.000 0.304 316 G HA3 0.564 4.521 3.960 -0.004 0.000 0.304 316 G C -0.779 174.146 174.900 0.041 0.000 1.314 316 G CA -0.371 44.755 45.100 0.044 0.000 0.975 316 G HN 0.873 nan 8.290 nan 0.000 0.485 317 D N 0.008 120.432 120.400 0.040 0.000 2.393 317 D HA 0.163 4.800 4.640 -0.004 0.000 0.246 317 D C 0.183 176.495 176.300 0.020 0.000 1.275 317 D CA -0.439 53.580 54.000 0.031 0.000 0.979 317 D CB 1.210 42.025 40.800 0.024 0.000 1.101 317 D HN 0.219 nan 8.370 nan 0.000 0.505 318 R N -0.701 119.803 120.500 0.008 0.000 2.476 318 R HA 0.170 4.508 4.340 -0.004 0.000 0.276 318 R C 0.702 177.001 176.300 -0.001 0.000 0.941 318 R CA -0.450 55.651 56.100 0.002 0.000 1.088 318 R CB -0.252 30.041 30.300 -0.011 0.000 1.216 318 R HN 0.478 nan 8.270 nan 0.000 0.533 319 R N 1.548 122.046 120.500 -0.003 0.000 2.560 319 R HA 0.269 4.607 4.340 -0.004 0.000 0.270 319 R C -0.478 175.825 176.300 0.005 0.000 1.074 319 R CA 0.145 56.242 56.100 -0.005 0.000 1.140 319 R CB 0.760 31.053 30.300 -0.012 0.000 1.073 319 R HN 0.108 nan 8.270 nan 0.000 0.527 320 S N 0.523 116.226 115.700 0.004 0.000 2.543 320 S HA 0.434 4.901 4.470 -0.004 0.000 0.271 320 S C -0.988 173.614 174.600 0.003 0.000 1.148 320 S CA -0.796 57.409 58.200 0.008 0.000 0.914 320 S CB 1.833 65.041 63.200 0.014 0.000 1.096 320 S HN 0.722 nan 8.310 nan 0.000 0.471 321 T N -0.430 114.126 114.554 0.004 0.000 2.916 321 T HA 0.685 5.032 4.350 -0.004 0.000 0.292 321 T C -0.899 173.803 174.700 0.003 0.000 1.055 321 T CA -0.687 61.414 62.100 0.002 0.000 1.009 321 T CB 1.911 70.779 68.868 0.001 0.000 1.118 321 T HN 0.765 nan 8.240 nan 0.000 0.497 322 Q N 0.846 120.647 119.800 0.002 0.000 2.558 322 Q HA 0.494 4.832 4.340 -0.004 0.000 0.252 322 Q C 0.758 176.759 176.000 0.001 0.000 1.015 322 Q CA 0.278 56.082 55.803 0.002 0.000 0.720 322 Q CB 0.139 28.878 28.738 0.002 0.000 1.215 322 Q HN 1.355 nan 8.270 nan 0.000 0.500 323 G N 3.312 112.113 108.800 0.002 0.000 2.543 323 G HA2 -0.382 3.576 3.960 -0.004 0.000 0.286 323 G HA3 -0.382 3.576 3.960 -0.004 0.000 0.286 323 G C 0.532 175.432 174.900 0.001 0.000 1.153 323 G CA 0.323 45.424 45.100 0.002 0.000 0.968 323 G HN 0.614 nan 8.290 nan 0.000 0.544 324 N N 0.975 119.674 118.700 -0.001 0.000 2.463 324 N HA 0.124 4.861 4.740 -0.004 0.000 0.181 324 N C 1.156 176.662 175.510 -0.006 0.000 1.078 324 N CA 0.561 53.608 53.050 -0.003 0.000 0.902 324 N CB -0.080 38.404 38.487 -0.004 0.000 0.970 324 N HN 0.552 nan 8.380 nan 0.000 0.451 325 M N 0.954 120.552 119.600 -0.004 0.000 2.200 325 M HA 0.217 4.694 4.480 -0.004 0.000 0.355 325 M C 0.017 176.313 176.300 -0.006 0.000 1.283 325 M CA -0.143 55.153 55.300 -0.006 0.000 1.124 325 M CB 1.220 33.818 32.600 -0.004 0.000 1.625 325 M HN -0.193 nan 8.290 nan 0.000 0.463 326 I N 2.677 123.242 120.570 -0.009 0.000 2.421 326 I HA -0.030 4.137 4.170 -0.004 0.000 0.291 326 I C 1.130 177.243 176.117 -0.007 0.000 1.089 326 I CA 0.181 61.475 61.300 -0.010 0.000 1.354 326 I CB 0.668 38.658 38.000 -0.016 0.000 1.413 326 I HN 0.821 nan 8.210 nan 0.000 0.513 327 S N 3.451 119.149 115.700 -0.003 0.000 2.517 327 S HA 0.337 4.804 4.470 -0.004 0.000 0.214 327 S C 0.682 175.282 174.600 0.001 0.000 0.991 327 S CA -0.009 58.191 58.200 -0.000 0.000 0.906 327 S CB 0.435 63.637 63.200 0.003 0.000 0.789 327 S HN 0.695 nan 8.310 nan 0.000 0.513 328 G N 0.087 108.887 108.800 -0.000 0.000 2.742 328 G HA2 0.593 4.551 3.960 -0.004 0.000 0.296 328 G HA3 0.593 4.551 3.960 -0.004 0.000 0.296 328 G C -0.385 174.512 174.900 -0.006 0.000 1.436 328 G CA -0.960 44.140 45.100 0.001 0.000 0.928 328 G HN 0.100 nan 8.290 nan 0.000 0.520 329 R N -0.410 120.085 120.500 -0.009 0.000 2.521 329 R HA 0.179 4.516 4.340 -0.004 0.000 0.289 329 R C -0.036 176.252 176.300 -0.021 0.000 0.936 329 R CA 0.526 56.613 56.100 -0.022 0.000 1.089 329 R CB 0.996 31.277 30.300 -0.032 0.000 1.348 329 R HN 0.582 nan 8.270 nan 0.000 0.536 330 D N -0.465 119.933 120.400 -0.004 0.000 2.673 330 D HA 0.076 4.713 4.640 -0.004 0.000 0.278 330 D C -0.303 176.009 176.300 0.019 0.000 1.393 330 D CA -0.338 53.664 54.000 0.003 0.000 0.805 330 D CB 0.463 41.267 40.800 0.007 0.000 1.110 330 D HN -0.252 nan 8.370 nan 0.000 0.476 331 V N 1.079 121.006 119.914 0.022 0.000 2.540 331 V HA 0.057 4.175 4.120 -0.004 0.000 0.297 331 V C 0.775 176.892 176.094 0.038 0.000 1.024 331 V CA -0.109 62.216 62.300 0.042 0.000 1.105 331 V CB 0.390 32.237 31.823 0.040 0.000 0.938 331 V HN 0.292 nan 8.190 nan 0.000 0.482 332 R N 4.514 125.049 120.500 0.058 0.000 2.229 332 R HA 0.355 4.692 4.340 -0.004 0.000 0.328 332 R C 0.572 176.898 176.300 0.043 0.000 1.009 332 R CA -0.433 55.656 56.100 -0.018 0.000 0.864 332 R CB 0.603 30.859 30.300 -0.073 0.000 1.085 332 R HN 0.710 nan 8.270 nan 0.000 0.453 333 K N 2.349 122.742 120.400 -0.012 0.000 2.380 333 K HA 0.167 4.484 4.320 -0.004 0.000 0.198 333 K C -0.334 176.316 176.600 0.082 0.000 1.070 333 K CA 0.055 56.398 56.287 0.094 0.000 1.040 333 K CB 1.309 33.850 32.500 0.068 0.000 0.903 333 K HN 0.251 nan 8.250 nan 0.000 0.549 334 V N 2.048 121.888 119.914 -0.123 0.000 2.417 334 V HA 0.339 4.456 4.120 -0.004 0.000 0.291 334 V C -1.133 174.752 176.094 -0.349 0.000 1.024 334 V CA -0.755 61.496 62.300 -0.083 0.000 0.861 334 V CB 0.580 32.379 31.823 -0.041 0.000 0.985 334 V HN 0.050 nan 8.190 nan 0.000 0.436 335 Y N 3.403 123.766 120.300 0.106 0.000 2.477 335 Y HA 0.579 5.127 4.550 -0.005 0.000 0.347 335 Y C 0.177 176.146 175.900 0.113 0.000 0.981 335 Y CA -0.855 57.306 58.100 0.101 0.000 1.033 335 Y CB 1.897 40.419 38.460 0.105 0.000 1.245 335 Y HN 0.457 nan 8.280 nan 0.000 0.455 336 I N 2.330 123.042 120.570 0.237 0.000 2.496 336 I HA 0.045 4.212 4.170 -0.004 0.000 0.285 336 I C 0.923 177.148 176.117 0.181 0.000 1.080 336 I CA 0.411 61.813 61.300 0.170 0.000 1.404 336 I CB 1.124 39.185 38.000 0.102 0.000 1.403 336 I HN 0.880 nan 8.210 nan 0.000 0.539 337 T N 0.007 114.662 114.554 0.168 0.000 2.990 337 T HA 0.159 4.507 4.350 -0.004 0.000 0.249 337 T C 0.066 174.777 174.700 0.019 0.000 1.039 337 T CA -0.081 62.090 62.100 0.118 0.000 1.036 337 T CB 0.093 69.095 68.868 0.222 0.000 0.994 337 T HN 0.729 nan 8.240 nan 0.000 0.489 338 D N -0.412 120.013 120.400 0.041 0.000 2.779 338 D HA 0.166 4.804 4.640 -0.004 0.000 0.331 338 D C -0.474 175.825 176.300 -0.001 0.000 1.331 338 D CA -0.547 53.462 54.000 0.014 0.000 0.866 338 D CB 0.251 41.054 40.800 0.006 0.000 1.409 338 D HN -0.228 nan 8.370 nan 0.000 0.486 339 D N -0.996 119.373 120.400 -0.050 0.000 2.228 339 D HA -0.132 4.506 4.640 -0.004 0.000 0.203 339 D C 0.443 176.430 176.300 -0.522 0.000 0.988 339 D CA 1.527 55.362 54.000 -0.274 0.000 0.864 339 D CB -0.048 40.557 40.800 -0.324 0.000 0.928 339 D HN 0.404 nan 8.370 nan 0.000 0.469 340 Y N -0.879 119.481 120.300 0.100 0.000 2.641 340 Y HA 0.169 4.716 4.550 -0.004 0.000 0.248 340 Y C 0.446 176.465 175.900 0.199 0.000 1.170 340 Y CA -0.363 57.823 58.100 0.143 0.000 1.201 340 Y CB 0.855 39.415 38.460 0.167 0.000 1.232 340 Y HN -0.189 nan 8.280 nan 0.000 0.537 341 T N -1.579 113.135 114.554 0.267 0.000 2.903 341 T HA 0.912 5.260 4.350 -0.004 0.000 0.299 341 T C -0.748 174.100 174.700 0.247 0.000 1.093 341 T CA -0.852 61.431 62.100 0.305 0.000 1.002 341 T CB 2.285 71.375 68.868 0.369 0.000 1.127 341 T HN 0.063 nan 8.240 nan 0.000 0.488 342 A N 1.576 124.558 122.820 0.271 0.000 2.515 342 A HA 0.918 5.235 4.320 -0.004 0.000 0.298 342 A C -0.060 177.688 177.584 0.275 0.000 1.059 342 A CA -0.817 51.367 52.037 0.246 0.000 0.698 342 A CB 1.606 20.716 19.000 0.182 0.000 1.289 342 A HN 1.493 nan 8.150 nan 0.000 0.404 343 T N -0.973 113.754 114.554 0.289 0.000 2.887 343 T HA 0.823 5.170 4.350 -0.004 0.000 0.288 343 T C -0.031 174.807 174.700 0.230 0.000 1.021 343 T CA -0.199 62.062 62.100 0.269 0.000 1.000 343 T CB 1.888 70.950 68.868 0.324 0.000 1.034 343 T HN 1.723 nan 8.240 nan 0.000 0.467 344 G N 1.488 110.387 108.800 0.164 0.000 2.662 344 G HA2 0.676 4.633 3.960 -0.004 0.000 0.302 344 G HA3 0.676 4.633 3.960 -0.004 0.000 0.302 344 G C -1.254 173.684 174.900 0.063 0.000 1.389 344 G CA -0.890 44.285 45.100 0.125 0.000 0.998 344 G HN 0.884 nan 8.290 nan 0.000 0.502 345 I N 1.451 122.051 120.570 0.049 0.000 2.498 345 I HA 0.403 4.570 4.170 -0.004 0.000 0.290 345 I C 0.431 176.551 176.117 0.005 0.000 1.032 345 I CA -1.120 60.164 61.300 -0.027 0.000 1.073 345 I CB 2.455 40.401 38.000 -0.091 0.000 1.251 345 I HN 0.589 nan 8.210 nan 0.000 0.426 346 A N 5.205 128.020 122.820 -0.008 0.000 3.091 346 A HA 0.668 4.986 4.320 -0.004 0.000 0.264 346 A C 0.442 178.026 177.584 -0.001 0.000 1.673 346 A CA 0.027 52.069 52.037 0.008 0.000 1.362 346 A CB -0.756 18.251 19.000 0.012 0.000 1.137 346 A HN 0.947 nan 8.150 nan 0.000 0.617 347 G N -0.478 108.326 108.800 0.006 0.000 2.947 347 G HA2 0.586 4.543 3.960 -0.004 0.000 0.293 347 G HA3 0.586 4.543 3.960 -0.004 0.000 0.293 347 G C 0.088 175.002 174.900 0.024 0.000 1.243 347 G CA 0.240 45.343 45.100 0.005 0.000 0.802 347 G HN 0.675 nan 8.290 nan 0.000 0.560 348 T N -1.750 112.819 114.554 0.024 0.000 2.748 348 T HA 0.443 4.791 4.350 -0.004 0.000 0.304 348 T C 1.850 176.583 174.700 0.055 0.000 1.041 348 T CA 0.839 62.959 62.100 0.033 0.000 1.033 348 T CB 1.137 70.021 68.868 0.026 0.000 0.995 348 T HN 1.330 nan 8.240 nan 0.000 0.536 349 A N 1.261 124.118 122.820 0.062 0.000 1.908 349 A HA 0.098 4.416 4.320 -0.004 0.000 0.218 349 A C 2.673 180.306 177.584 0.083 0.000 1.181 349 A CA 2.069 54.161 52.037 0.091 0.000 0.627 349 A CB -1.580 17.467 19.000 0.078 0.000 0.818 349 A HN 1.258 nan 8.150 nan 0.000 0.445 350 A N -0.858 121.992 122.820 0.050 0.000 1.898 350 A HA 0.065 4.383 4.320 -0.004 0.000 0.216 350 A C 2.241 179.847 177.584 0.036 0.000 1.181 350 A CA 1.631 53.687 52.037 0.032 0.000 0.620 350 A CB -0.863 18.151 19.000 0.023 0.000 0.819 350 A HN 0.368 nan 8.150 nan 0.000 0.442 351 V N -0.078 119.863 119.914 0.045 0.000 2.295 351 V HA -0.241 3.876 4.120 -0.004 0.000 0.246 351 V C 3.074 179.221 176.094 0.087 0.000 1.049 351 V CA 1.935 64.267 62.300 0.054 0.000 1.024 351 V CB -1.166 30.670 31.823 0.022 0.000 0.648 351 V HN 0.610 nan 8.190 nan 0.000 0.447 352 A N -0.695 122.181 122.820 0.092 0.000 1.883 352 A HA -0.194 4.123 4.320 -0.004 0.000 0.217 352 A C 2.453 180.104 177.584 0.113 0.000 1.186 352 A CA 2.274 54.406 52.037 0.158 0.000 0.624 352 A CB -0.739 18.398 19.000 0.229 0.000 0.822 352 A HN 0.346 nan 8.150 nan 0.000 0.444 353 V N -0.351 119.538 119.914 -0.041 0.000 2.488 353 V HA -0.103 4.014 4.120 -0.004 0.000 0.246 353 V C 2.366 178.336 176.094 -0.206 0.000 1.046 353 V CA 2.139 64.199 62.300 -0.399 0.000 1.053 353 V CB -0.480 31.108 31.823 -0.393 0.000 0.679 353 V HN 0.529 nan 8.190 nan 0.000 0.458 354 E N -0.317 119.849 120.200 -0.056 0.000 2.077 354 E HA -0.213 4.135 4.350 -0.004 0.000 0.193 354 E C 1.947 178.549 176.600 0.003 0.000 0.989 354 E CA 1.647 58.031 56.400 -0.026 0.000 0.800 354 E CB -0.445 29.259 29.700 0.007 0.000 0.746 354 E HN 0.698 nan 8.360 nan 0.000 0.452 355 F N 1.435 121.348 119.950 -0.062 0.000 2.075 355 F HA -0.177 4.347 4.527 -0.005 0.000 0.297 355 F C 2.315 178.115 175.800 -0.001 0.000 1.113 355 F CA 1.602 59.578 58.000 -0.040 0.000 1.218 355 F CB -0.251 38.720 39.000 -0.048 0.000 0.984 355 F HN 0.000 nan 8.300 nan 0.000 0.472 356 A N 0.230 123.149 122.820 0.165 0.000 1.940 356 A HA -0.240 4.077 4.320 -0.004 0.000 0.219 356 A C 2.301 179.884 177.584 -0.002 0.000 1.176 356 A CA 1.875 53.987 52.037 0.126 0.000 0.631 356 A CB -0.868 18.191 19.000 0.097 0.000 0.814 356 A HN 0.473 nan 8.150 nan 0.000 0.446 357 R N -1.064 119.378 120.500 -0.096 0.000 2.066 357 R HA -0.105 4.232 4.340 -0.004 0.000 0.232 357 R C 2.044 178.289 176.300 -0.092 0.000 1.131 357 R CA 1.597 57.638 56.100 -0.098 0.000 0.955 357 R CB -0.371 29.862 30.300 -0.113 0.000 0.851 357 R HN 0.433 nan 8.270 nan 0.000 0.432 358 L N -0.041 121.106 121.223 -0.127 0.000 2.093 358 L HA -0.162 4.176 4.340 -0.004 0.000 0.208 358 L C 1.940 178.735 176.870 -0.125 0.000 1.085 358 L CA 1.696 56.446 54.840 -0.150 0.000 0.755 358 L CB -0.795 41.139 42.059 -0.209 0.000 0.904 358 L HN 0.221 nan 8.230 nan 0.000 0.435 359 Y N 0.108 120.219 120.300 -0.314 0.000 2.242 359 Y HA -0.102 4.445 4.550 -0.004 0.000 0.291 359 Y C 2.353 178.186 175.900 -0.111 0.000 1.137 359 Y CA 1.269 59.218 58.100 -0.252 0.000 1.181 359 Y CB -0.588 37.701 38.460 -0.285 0.000 0.989 359 Y HN 0.237 nan 8.280 nan 0.000 0.527 360 A N -0.995 121.744 122.820 -0.135 0.000 1.930 360 A HA -0.091 4.226 4.320 -0.004 0.000 0.217 360 A C 2.354 179.861 177.584 -0.129 0.000 1.175 360 A CA 1.707 53.648 52.037 -0.159 0.000 0.627 360 A CB -1.173 17.794 19.000 -0.055 0.000 0.815 360 A HN 0.290 nan 8.150 nan 0.000 0.443 361 V N -0.093 119.762 119.914 -0.098 0.000 2.358 361 V HA -0.244 3.874 4.120 -0.004 0.000 0.246 361 V C 2.510 178.570 176.094 -0.056 0.000 1.047 361 V CA 2.334 64.594 62.300 -0.067 0.000 1.035 361 V CB -0.588 31.188 31.823 -0.078 0.000 0.658 361 V HN 0.793 nan 8.190 nan 0.000 0.452 362 E N 0.194 120.334 120.200 -0.101 0.000 2.072 362 E HA -0.187 4.160 4.350 -0.004 0.000 0.191 362 E C 2.148 178.731 176.600 -0.028 0.000 0.985 362 E CA 1.306 57.671 56.400 -0.059 0.000 0.801 362 E CB -0.176 29.489 29.700 -0.059 0.000 0.750 362 E HN 0.567 nan 8.360 nan 0.000 0.452 363 L N 0.357 121.469 121.223 -0.185 0.000 2.093 363 L HA -0.126 4.212 4.340 -0.004 0.000 0.208 363 L C 2.637 179.514 176.870 0.012 0.000 1.085 363 L CA 1.498 56.250 54.840 -0.147 0.000 0.755 363 L CB -0.358 41.518 42.059 -0.305 0.000 0.904 363 L HN 0.247 nan 8.230 nan 0.000 0.435 364 E N -0.750 119.454 120.200 0.007 0.000 2.216 364 E HA -0.242 4.105 4.350 -0.004 0.000 0.192 364 E C 2.054 178.707 176.600 0.088 0.000 0.988 364 E CA 0.572 56.999 56.400 0.044 0.000 0.834 364 E CB 0.138 29.851 29.700 0.020 0.000 0.772 364 E HN 0.459 nan 8.360 nan 0.000 0.479 365 H N -0.991 118.083 119.070 0.007 0.000 2.357 365 H HA -0.166 4.387 4.556 -0.004 0.000 0.301 365 H C 1.738 177.084 175.328 0.030 0.000 1.082 365 H CA 2.044 58.097 56.048 0.009 0.000 1.342 365 H CB -0.213 29.552 29.762 0.005 0.000 1.389 365 H HN 0.264 nan 8.280 nan 0.000 0.511 366 Y N 1.075 121.382 120.300 0.011 0.000 2.163 366 Y HA -0.164 4.384 4.550 -0.004 0.000 0.288 366 Y C 2.679 178.542 175.900 -0.062 0.000 1.136 366 Y CA 2.024 60.097 58.100 -0.045 0.000 1.147 366 Y CB -0.197 38.259 38.460 -0.007 0.000 0.987 366 Y HN 0.358 nan 8.280 nan 0.000 0.509 367 E N 0.254 120.537 120.200 0.139 0.000 2.118 367 E HA -0.262 4.086 4.350 -0.004 0.000 0.195 367 E C 1.961 178.523 176.600 -0.064 0.000 0.992 367 E CA 1.657 58.093 56.400 0.061 0.000 0.804 367 E CB -0.049 29.708 29.700 0.095 0.000 0.741 367 E HN 0.515 nan 8.360 nan 0.000 0.458 368 K N -0.063 120.284 120.400 -0.088 0.000 2.103 368 K HA -0.045 4.272 4.320 -0.004 0.000 0.204 368 K C 2.268 178.760 176.600 -0.180 0.000 1.052 368 K CA 0.677 56.898 56.287 -0.110 0.000 0.945 368 K CB 0.042 32.489 32.500 -0.089 0.000 0.722 368 K HN 0.191 nan 8.250 nan 0.000 0.443 369 L N 0.931 121.983 121.223 -0.285 0.000 2.072 369 L HA -0.129 4.209 4.340 -0.004 0.000 0.205 369 L C 1.734 178.418 176.870 -0.310 0.000 1.079 369 L CA 1.067 55.715 54.840 -0.320 0.000 0.752 369 L CB -0.035 41.773 42.059 -0.418 0.000 0.906 369 L HN 0.146 nan 8.230 nan 0.000 0.436 370 E N -0.744 119.202 120.200 -0.423 0.000 2.481 370 E HA 0.134 4.482 4.350 -0.004 0.000 0.198 370 E C 1.472 177.954 176.600 -0.198 0.000 1.027 370 E CA 0.768 56.949 56.400 -0.365 0.000 0.900 370 E CB 0.881 30.210 29.700 -0.618 0.000 0.993 370 E HN 0.435 nan 8.360 nan 0.000 0.482 371 G N 1.023 109.735 108.800 -0.148 0.000 2.205 371 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.261 371 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.261 371 G C 0.224 175.120 174.900 -0.007 0.000 0.980 371 G CA 0.504 45.567 45.100 -0.063 0.000 0.632 371 G HN 0.290 nan 8.290 nan 0.000 0.533 372 V N 0.855 120.781 119.914 0.020 0.000 3.049 372 V HA 0.770 4.887 4.120 -0.004 0.000 0.309 372 V C -2.355 173.866 176.094 0.211 0.000 1.148 372 V CA -1.801 60.562 62.300 0.104 0.000 0.990 372 V CB 2.457 34.339 31.823 0.097 0.000 1.039 372 V HN 0.039 nan 8.190 nan 0.000 0.430 373 P HA 0.350 nan 4.420 nan 0.000 0.274 373 P C -0.540 176.880 177.300 0.201 0.000 1.246 373 P CA -0.214 63.025 63.100 0.231 0.000 0.795 373 P CB 0.496 32.306 31.700 0.183 0.000 1.006 374 L N 0.360 121.581 121.223 -0.004 0.000 2.479 374 L HA 0.140 4.477 4.340 -0.004 0.000 0.270 374 L C 1.417 178.260 176.870 -0.046 0.000 1.236 374 L CA 0.171 54.856 54.840 -0.258 0.000 0.823 374 L CB -0.195 41.590 42.059 -0.456 0.000 1.098 374 L HN 0.491 nan 8.230 nan 0.000 0.500 375 T N -2.209 112.312 114.554 -0.055 0.000 2.754 375 T HA 0.048 4.395 4.350 -0.004 0.000 0.286 375 T C 0.804 175.527 174.700 0.039 0.000 0.997 375 T CA -0.254 61.875 62.100 0.048 0.000 0.982 375 T CB 0.369 69.242 68.868 0.008 0.000 1.027 375 T HN 0.414 nan 8.240 nan 0.000 0.529 376 F N 1.090 121.036 119.950 -0.007 0.000 2.186 376 F HA 0.115 4.639 4.527 -0.005 0.000 0.299 376 F C 2.610 178.367 175.800 -0.072 0.000 1.090 376 F CA 1.346 59.331 58.000 -0.024 0.000 1.307 376 F CB -0.994 37.990 39.000 -0.027 0.000 1.019 376 F HN 0.724 nan 8.300 nan 0.000 0.489 377 A N -0.006 122.753 122.820 -0.101 0.000 1.933 377 A HA -0.036 4.281 4.320 -0.004 0.000 0.218 377 A C 2.482 179.882 177.584 -0.307 0.000 1.175 377 A CA 1.547 53.449 52.037 -0.225 0.000 0.628 377 A CB -1.723 17.217 19.000 -0.100 0.000 0.814 377 A HN 0.467 nan 8.150 nan 0.000 0.444 378 G N -0.372 108.285 108.800 -0.239 0.000 2.422 378 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.218 378 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.218 378 G C 1.653 176.386 174.900 -0.277 0.000 1.140 378 G CA 0.993 45.941 45.100 -0.253 0.000 0.775 378 G HN 0.579 nan 8.290 nan 0.000 0.545 379 K N -0.123 120.085 120.400 -0.320 0.000 2.057 379 K HA 0.100 4.418 4.320 -0.004 0.000 0.206 379 K C 2.373 178.845 176.600 -0.214 0.000 1.050 379 K CA 0.750 56.894 56.287 -0.238 0.000 0.935 379 K CB -0.172 32.162 32.500 -0.277 0.000 0.715 379 K HN 0.321 nan 8.250 nan 0.000 0.439 380 I N 1.331 121.612 120.570 -0.480 0.000 2.315 380 I HA -0.254 3.914 4.170 -0.004 0.000 0.248 380 I C 2.205 178.102 176.117 -0.366 0.000 1.117 380 I CA 0.874 61.897 61.300 -0.461 0.000 1.404 380 I CB -0.332 37.223 38.000 -0.741 0.000 1.071 380 I HN 0.179 nan 8.210 nan 0.000 0.419 381 N N 1.189 119.667 118.700 -0.370 0.000 2.120 381 N HA -0.169 4.569 4.740 -0.004 0.000 0.188 381 N C 1.972 177.417 175.510 -0.109 0.000 1.024 381 N CA 1.405 54.306 53.050 -0.249 0.000 0.852 381 N CB -0.001 38.364 38.487 -0.203 0.000 1.003 381 N HN 0.087 nan 8.380 nan 0.000 0.424 382 R N -0.063 120.391 120.500 -0.076 0.000 2.092 382 R HA -0.076 4.261 4.340 -0.004 0.000 0.231 382 R C 1.943 178.259 176.300 0.027 0.000 1.119 382 R CA 0.531 56.636 56.100 0.009 0.000 0.970 382 R CB -0.937 29.393 30.300 0.050 0.000 0.864 382 R HN 0.310 nan 8.270 nan 0.000 0.440 383 L N 0.842 122.056 121.223 -0.014 0.000 2.027 383 L HA -0.033 4.304 4.340 -0.004 0.000 0.206 383 L C 2.297 179.101 176.870 -0.110 0.000 1.074 383 L CA 1.918 56.627 54.840 -0.219 0.000 0.745 383 L CB -0.792 41.058 42.059 -0.349 0.000 0.898 383 L HN 0.117 nan 8.230 nan 0.000 0.433 384 A N -0.287 122.580 122.820 0.079 0.000 1.908 384 A HA -0.222 4.095 4.320 -0.004 0.000 0.218 384 A C 2.282 179.927 177.584 0.103 0.000 1.181 384 A CA 2.243 54.426 52.037 0.244 0.000 0.627 384 A CB -0.951 18.227 19.000 0.297 0.000 0.818 384 A HN 0.510 nan 8.150 nan 0.000 0.445 385 I N -1.094 119.502 120.570 0.045 0.000 2.226 385 I HA -0.285 3.882 4.170 -0.004 0.000 0.245 385 I C 2.714 178.833 176.117 0.004 0.000 1.100 385 I CA 1.847 63.165 61.300 0.030 0.000 1.374 385 I CB -0.206 37.804 38.000 0.016 0.000 1.057 385 I HN 0.485 nan 8.210 nan 0.000 0.413 386 M N 0.201 119.782 119.600 -0.031 0.000 2.132 386 M HA -0.166 4.311 4.480 -0.004 0.000 0.263 386 M C 2.236 178.536 176.300 0.000 0.000 1.065 386 M CA 1.687 56.952 55.300 -0.058 0.000 1.122 386 M CB 0.081 32.580 32.600 -0.168 0.000 1.365 386 M HN 0.019 nan 8.290 nan 0.000 0.411 387 V N 0.617 120.515 119.914 -0.027 0.000 2.307 387 V HA -0.239 3.878 4.120 -0.004 0.000 0.245 387 V C 2.305 178.392 176.094 -0.013 0.000 1.045 387 V CA 1.868 64.129 62.300 -0.065 0.000 1.024 387 V CB -0.815 30.763 31.823 -0.409 0.000 0.651 387 V HN 0.488 nan 8.190 nan 0.000 0.449 388 R N 0.151 120.665 120.500 0.023 0.000 2.148 388 R HA -0.066 4.271 4.340 -0.004 0.000 0.227 388 R C 2.323 178.642 176.300 0.032 0.000 1.103 388 R CA 1.222 57.351 56.100 0.048 0.000 0.983 388 R CB -0.580 29.767 30.300 0.078 0.000 0.874 388 R HN 0.591 nan 8.270 nan 0.000 0.451 389 G N 0.210 109.024 108.800 0.024 0.000 2.511 389 G HA2 -0.176 3.781 3.960 -0.004 0.000 0.217 389 G HA3 -0.176 3.781 3.960 -0.004 0.000 0.217 389 G C 1.038 175.949 174.900 0.018 0.000 1.133 389 G CA 0.225 45.335 45.100 0.017 0.000 0.792 389 G HN 0.242 nan 8.290 nan 0.000 0.539 390 N N -0.134 118.582 118.700 0.027 0.000 2.373 390 N HA 0.162 4.899 4.740 -0.004 0.000 0.181 390 N C 1.608 177.129 175.510 0.019 0.000 1.082 390 N CA 0.063 53.132 53.050 0.032 0.000 0.885 390 N CB 0.127 38.656 38.487 0.071 0.000 0.977 390 N HN 0.193 nan 8.380 nan 0.000 0.462 391 L N -0.167 121.065 121.223 0.015 0.000 2.627 391 L HA 0.339 4.676 4.340 -0.004 0.000 0.232 391 L C 0.687 177.564 176.870 0.012 0.000 1.150 391 L CA -0.320 54.527 54.840 0.011 0.000 0.917 391 L CB -0.428 41.639 42.059 0.015 0.000 1.104 391 L HN 0.091 nan 8.230 nan 0.000 0.445 400 A N 3.369 126.148 122.820 -0.068 0.000 2.304 400 A HA 0.836 5.154 4.320 -0.004 0.000 0.301 400 A C -0.939 176.553 177.584 -0.153 0.000 1.132 400 A CA -0.401 51.586 52.037 -0.084 0.000 0.819 400 A CB 0.432 19.391 19.000 -0.069 0.000 1.094 400 A HN 0.613 nan 8.150 nan 0.000 0.492 401 L N 3.365 124.517 121.223 -0.117 0.000 2.289 401 L HA 0.427 4.764 4.340 -0.004 0.000 0.285 401 L C -1.949 174.830 176.870 -0.153 0.000 1.049 401 L CA -1.814 52.950 54.840 -0.127 0.000 0.804 401 L CB 1.222 43.291 42.059 0.017 0.000 1.195 401 L HN 0.522 nan 8.230 nan 0.000 0.428 402 P HA 0.199 nan 4.420 nan 0.000 0.277 402 P C -1.156 176.210 177.300 0.109 0.000 1.240 402 P CA -0.523 62.446 63.100 -0.219 0.000 0.798 402 P CB 1.837 33.212 31.700 -0.542 0.000 0.979 403 L N 3.395 124.683 121.223 0.108 0.000 2.333 403 L HA 0.518 4.855 4.340 -0.004 0.000 0.280 403 L C -1.004 175.980 176.870 0.191 0.000 1.004 403 L CA -0.863 54.077 54.840 0.167 0.000 0.820 403 L CB 1.059 43.191 42.059 0.121 0.000 1.247 403 L HN 0.251 nan 8.230 nan 0.000 0.416 404 L N 5.129 126.493 121.223 0.236 0.000 2.329 404 L HA 0.946 5.283 4.340 -0.004 0.000 0.279 404 L C -0.705 176.323 176.870 0.263 0.000 1.014 404 L CA -0.021 54.974 54.840 0.258 0.000 0.814 404 L CB 1.630 43.858 42.059 0.281 0.000 1.257 404 L HN 0.779 nan 8.230 nan 0.000 0.424 405 A N 3.186 126.168 122.820 0.270 0.000 2.371 405 A HA 0.950 5.267 4.320 -0.004 0.000 0.311 405 A C -0.383 177.374 177.584 0.289 0.000 1.068 405 A CA 0.126 52.307 52.037 0.240 0.000 0.744 405 A CB 1.420 20.535 19.000 0.192 0.000 1.239 405 A HN 0.991 nan 8.150 nan 0.000 0.435 406 G N -0.635 108.303 108.800 0.230 0.000 2.649 406 G HA2 0.549 4.506 3.960 -0.004 0.000 0.290 406 G HA3 0.549 4.506 3.960 -0.004 0.000 0.290 406 G C -2.157 172.780 174.900 0.061 0.000 1.426 406 G CA -0.424 44.823 45.100 0.245 0.000 0.794 406 G HN 1.069 nan 8.290 nan 0.000 0.483 407 Y N 0.757 121.034 120.300 -0.038 0.000 2.354 407 Y HA 0.510 5.057 4.550 -0.004 0.000 0.330 407 Y C -1.169 174.584 175.900 -0.245 0.000 1.011 407 Y CA -0.946 57.078 58.100 -0.127 0.000 1.099 407 Y CB 2.279 40.777 38.460 0.063 0.000 1.179 407 Y HN 0.490 nan 8.280 nan 0.000 0.442 408 D N 5.812 125.781 120.400 -0.718 0.000 2.393 408 D HA 0.056 4.693 4.640 -0.004 0.000 0.232 408 D C 0.695 176.666 176.300 -0.549 0.000 1.192 408 D CA 0.093 53.776 54.000 -0.529 0.000 0.882 408 D CB 0.753 41.254 40.800 -0.498 0.000 1.038 408 D HN 0.725 nan 8.370 nan 0.000 0.499 409 I N 3.493 123.764 120.570 -0.498 0.000 2.916 409 I HA -0.138 4.029 4.170 -0.004 0.000 0.267 409 I C 0.958 176.783 176.117 -0.487 0.000 1.263 409 I CA 1.292 62.282 61.300 -0.517 0.000 1.471 409 I CB -0.244 37.244 38.000 -0.853 0.000 1.089 409 I HN 0.481 nan 8.210 nan 0.000 0.468 410 H N -0.457 118.516 119.070 -0.162 0.000 2.586 410 H HA 0.498 5.051 4.556 -0.004 0.000 0.273 410 H C 1.094 176.357 175.328 -0.107 0.000 0.997 410 H CA 0.155 56.143 56.048 -0.100 0.000 1.177 410 H CB 0.108 29.837 29.762 -0.056 0.000 1.471 410 H HN 0.284 nan 8.280 nan 0.000 0.538 411 A N 0.852 123.612 122.820 -0.099 0.000 2.445 411 A HA 0.112 4.430 4.320 -0.004 0.000 0.242 411 A C 1.589 179.126 177.584 -0.079 0.000 1.075 411 A CA 0.267 52.236 52.037 -0.113 0.000 0.777 411 A CB 0.281 19.149 19.000 -0.221 0.000 1.013 411 A HN 0.498 nan 8.150 nan 0.000 0.493 412 S N 0.662 116.331 115.700 -0.052 0.000 2.368 412 S HA -0.093 4.374 4.470 -0.004 0.000 0.224 412 S C 0.543 175.119 174.600 -0.039 0.000 1.029 412 S CA 1.234 59.415 58.200 -0.032 0.000 0.988 412 S CB -0.298 62.891 63.200 -0.020 0.000 0.838 412 S HN 0.782 nan 8.310 nan 0.000 0.462 413 D N 2.540 122.905 120.400 -0.059 0.000 2.359 413 D HA 0.414 5.051 4.640 -0.004 0.000 0.230 413 D C -1.980 174.273 176.300 -0.079 0.000 1.118 413 D CA -2.619 51.349 54.000 -0.052 0.000 0.844 413 D CB 1.598 42.371 40.800 -0.046 0.000 1.059 413 D HN -0.050 nan 8.370 nan 0.000 0.493 414 P HA -0.117 nan 4.420 nan 0.000 0.217 414 P C 1.204 178.532 177.300 0.047 0.000 1.150 414 P CA 0.839 63.949 63.100 0.016 0.000 0.832 414 P CB 0.364 32.114 31.700 0.084 0.000 0.787 415 Q N -0.301 119.515 119.800 0.027 0.000 2.167 415 Q HA -0.066 4.272 4.340 -0.004 0.000 0.202 415 Q C 1.811 177.801 176.000 -0.017 0.000 0.970 415 Q CA 1.778 57.599 55.803 0.030 0.000 0.855 415 Q CB -1.015 27.742 28.738 0.031 0.000 0.911 415 Q HN 0.364 nan 8.270 nan 0.000 0.438 416 S N -1.234 114.430 115.700 -0.061 0.000 2.582 416 S HA 0.402 4.870 4.470 -0.004 0.000 0.234 416 S C 1.427 175.911 174.600 -0.193 0.000 0.961 416 S CA 0.202 58.347 58.200 -0.091 0.000 0.953 416 S CB 0.439 63.603 63.200 -0.059 0.000 0.800 416 S HN 0.233 nan 8.310 nan 0.000 0.471 417 A N 1.167 123.790 122.820 -0.328 0.000 2.209 417 A HA 0.476 4.794 4.320 -0.004 0.000 0.212 417 A C 1.351 178.515 177.584 -0.701 0.000 1.158 417 A CA 0.331 51.986 52.037 -0.637 0.000 0.742 417 A CB -0.987 17.378 19.000 -1.058 0.000 0.790 417 A HN 0.673 nan 8.150 nan 0.000 0.472 418 G N 0.055 108.632 108.800 -0.372 0.000 2.441 418 G HA2 0.455 4.413 3.960 -0.004 0.000 0.243 418 G HA3 0.455 4.413 3.960 -0.004 0.000 0.243 418 G C -0.120 174.644 174.900 -0.227 0.000 1.281 418 G CA -0.409 44.579 45.100 -0.186 0.000 0.854 418 G HN 0.266 nan 8.290 nan 0.000 0.560 419 R N 1.085 121.455 120.500 -0.218 0.000 2.686 419 R HA 0.475 4.812 4.340 -0.004 0.000 0.283 419 R C -1.084 175.224 176.300 0.013 0.000 0.978 419 R CA -0.755 55.228 56.100 -0.196 0.000 0.897 419 R CB 2.260 32.196 30.300 -0.606 0.000 1.192 419 R HN 0.471 nan 8.270 nan 0.000 0.457 420 I N 2.071 122.681 120.570 0.067 0.000 2.478 420 I HA 0.358 4.525 4.170 -0.004 0.000 0.287 420 I C -0.633 175.565 176.117 0.135 0.000 1.042 420 I CA -0.943 60.426 61.300 0.115 0.000 1.067 420 I CB 2.363 40.406 38.000 0.071 0.000 1.233 420 I HN 0.090 nan 8.210 nan 0.000 0.431 421 V N 4.922 124.940 119.914 0.174 0.000 2.487 421 V HA 0.542 4.660 4.120 -0.004 0.000 0.298 421 V C -0.014 176.121 176.094 0.068 0.000 1.028 421 V CA -0.501 61.874 62.300 0.125 0.000 0.860 421 V CB 1.831 33.746 31.823 0.153 0.000 0.991 421 V HN 0.841 nan 8.190 nan 0.000 0.427 422 S N 3.766 119.438 115.700 -0.046 0.000 2.664 422 S HA 0.876 5.344 4.470 -0.004 0.000 0.304 422 S C -1.089 173.334 174.600 -0.295 0.000 1.099 422 S CA -0.650 57.534 58.200 -0.026 0.000 1.003 422 S CB 1.843 65.045 63.200 0.003 0.000 1.092 422 S HN 0.298 nan 8.310 nan 0.000 0.525 423 F N 1.196 121.170 119.950 0.040 0.000 2.507 423 F HA 0.432 4.957 4.527 -0.003 0.000 0.325 423 F C 0.209 176.009 175.800 -0.000 0.000 1.116 423 F CA -0.816 57.205 58.000 0.035 0.000 0.930 423 F CB 1.608 40.619 39.000 0.018 0.000 1.146 423 F HN 0.745 nan 8.300 nan 0.000 0.447 424 D N 1.195 121.662 120.400 0.112 0.000 2.423 424 D HA 0.434 5.072 4.640 -0.004 0.000 0.255 424 D C 1.092 177.438 176.300 0.076 0.000 1.174 424 D CA -0.427 53.606 54.000 0.055 0.000 1.008 424 D CB 0.568 41.364 40.800 -0.005 0.000 1.101 424 D HN 0.523 nan 8.370 nan 0.000 0.516 425 A N 0.176 123.018 122.820 0.036 0.000 1.948 425 A HA -0.070 4.247 4.320 -0.004 0.000 0.220 425 A C 2.078 179.682 177.584 0.034 0.000 1.177 425 A CA 2.256 54.309 52.037 0.027 0.000 0.636 425 A CB -1.358 17.647 19.000 0.009 0.000 0.815 425 A HN 0.723 nan 8.150 nan 0.000 0.449 426 A N -1.994 120.848 122.820 0.037 0.000 2.238 426 A HA 0.413 4.730 4.320 -0.004 0.000 0.208 426 A C 1.746 179.375 177.584 0.076 0.000 1.177 426 A CA 1.165 53.226 52.037 0.040 0.000 0.804 426 A CB -0.978 18.034 19.000 0.021 0.000 0.823 426 A HN 1.971 nan 8.150 nan 0.000 0.482 427 G N -1.804 107.070 108.800 0.123 0.000 2.136 427 G HA2 -0.029 3.928 3.960 -0.004 0.000 0.242 427 G HA3 -0.029 3.928 3.960 -0.004 0.000 0.242 427 G C 0.556 175.662 174.900 0.344 0.000 0.989 427 G CA 0.144 45.374 45.100 0.217 0.000 0.682 427 G HN 1.390 nan 8.290 nan 0.000 0.522 428 G N 0.334 109.259 108.800 0.209 0.000 2.353 428 G HA2 0.535 4.492 3.960 -0.004 0.000 0.284 428 G HA3 0.535 4.492 3.960 -0.004 0.000 0.284 428 G C 0.738 175.605 174.900 -0.054 0.000 1.172 428 G CA -0.160 44.997 45.100 0.094 0.000 0.854 428 G HN 0.883 nan 8.290 nan 0.000 0.485 429 W N 2.061 123.183 121.300 -0.297 0.000 2.161 429 W HA 0.540 5.198 4.660 -0.002 0.000 0.344 429 W C -0.769 175.514 176.519 -0.394 0.000 1.262 429 W CA -0.988 55.930 57.345 -0.711 0.000 1.270 429 W CB 0.592 29.676 29.460 -0.627 0.000 1.126 429 W HN 0.316 nan 8.180 nan 0.000 0.598 430 N N 2.382 120.972 118.700 -0.183 0.000 2.572 430 N HA 0.261 4.998 4.740 -0.004 0.000 0.287 430 N C -1.437 174.090 175.510 0.029 0.000 1.136 430 N CA -0.509 52.437 53.050 -0.173 0.000 0.900 430 N CB 1.424 39.795 38.487 -0.193 0.000 1.484 430 N HN 0.425 nan 8.380 nan 0.000 0.526 431 I N 1.876 122.530 120.570 0.140 0.000 2.436 431 I HA 0.027 4.194 4.170 -0.004 0.000 0.289 431 I C 0.676 176.814 176.117 0.035 0.000 1.083 431 I CA -0.243 61.156 61.300 0.166 0.000 1.372 431 I CB 0.560 38.708 38.000 0.248 0.000 1.408 431 I HN 0.322 nan 8.210 nan 0.000 0.516 432 E N 6.090 126.296 120.200 0.010 0.000 2.324 432 E HA 0.032 4.379 4.350 -0.004 0.000 0.271 432 E C 0.389 176.949 176.600 -0.065 0.000 1.028 432 E CA 0.374 56.742 56.400 -0.053 0.000 0.890 432 E CB 0.616 30.276 29.700 -0.067 0.000 1.004 432 E HN 0.348 nan 8.360 nan 0.000 0.431 433 E N 3.265 123.408 120.200 -0.095 0.000 2.489 433 E HA 0.026 4.373 4.350 -0.004 0.000 0.204 433 E C 0.083 176.609 176.600 -0.123 0.000 1.006 433 E CA 0.147 56.495 56.400 -0.086 0.000 0.936 433 E CB 0.495 30.158 29.700 -0.060 0.000 1.002 433 E HN 0.599 nan 8.360 nan 0.000 0.488 434 E N 0.057 120.126 120.200 -0.219 0.000 2.476 434 E HA 0.106 4.454 4.350 -0.004 0.000 0.191 434 E C 0.941 177.261 176.600 -0.466 0.000 1.064 434 E CA 0.362 56.569 56.400 -0.321 0.000 0.866 434 E CB 0.475 29.918 29.700 -0.428 0.000 0.952 434 E HN 0.313 nan 8.360 nan 0.000 0.492 435 G N 1.087 109.684 108.800 -0.339 0.000 2.284 435 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.230 435 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.230 435 G C -0.044 174.673 174.900 -0.306 0.000 1.021 435 G CA 0.403 45.307 45.100 -0.327 0.000 0.619 435 G HN 0.348 nan 8.290 nan 0.000 0.510 436 Y N -1.671 118.429 120.300 -0.333 0.000 2.670 436 Y HA 0.869 5.417 4.550 -0.003 0.000 0.334 436 Y C -0.672 175.164 175.900 -0.107 0.000 1.185 436 Y CA -1.046 56.935 58.100 -0.198 0.000 1.053 436 Y CB 1.065 39.372 38.460 -0.255 0.000 1.298 436 Y HN 0.499 nan 8.280 nan 0.000 0.459 437 Q N 1.312 121.210 119.800 0.164 0.000 2.578 437 Q HA 0.850 5.187 4.340 -0.004 0.000 0.284 437 Q C -2.132 173.952 176.000 0.140 0.000 0.960 437 Q CA -0.210 55.654 55.803 0.102 0.000 0.809 437 Q CB 2.520 31.271 28.738 0.021 0.000 1.462 437 Q HN 1.350 nan 8.270 nan 0.000 0.392 438 A N 1.032 123.917 122.820 0.107 0.000 2.549 438 A HA 0.849 5.166 4.320 -0.004 0.000 0.297 438 A C -1.308 176.313 177.584 0.061 0.000 1.061 438 A CA -0.040 52.051 52.037 0.090 0.000 0.690 438 A CB 1.380 20.437 19.000 0.095 0.000 1.287 438 A HN 1.247 nan 8.150 nan 0.000 0.402 439 V N -0.857 119.091 119.914 0.057 0.000 2.914 439 V HA 1.035 5.152 4.120 -0.004 0.000 0.314 439 V C 0.319 176.434 176.094 0.036 0.000 1.084 439 V CA 0.098 62.422 62.300 0.041 0.000 0.963 439 V CB 0.885 32.733 31.823 0.041 0.000 1.025 439 V HN 2.889 nan 8.190 nan 0.000 0.432 440 G N 2.524 111.338 108.800 0.024 0.000 2.498 440 G HA2 0.069 4.026 3.960 -0.004 0.000 0.651 440 G HA3 0.069 4.026 3.960 -0.004 0.000 0.651 440 G C 0.552 175.468 174.900 0.026 0.000 1.284 440 G CA 0.334 45.448 45.100 0.024 0.000 0.950 440 G HN 2.264 nan 8.290 nan 0.000 0.511 441 S N -1.235 114.487 115.700 0.036 0.000 2.442 441 S HA 0.157 4.624 4.470 -0.004 0.000 0.236 441 S C 2.059 176.717 174.600 0.097 0.000 1.007 441 S CA 1.959 60.189 58.200 0.050 0.000 0.965 441 S CB -0.022 63.209 63.200 0.053 0.000 0.773 441 S HN 2.169 nan 8.310 nan 0.000 0.504 442 G N 0.974 109.845 108.800 0.119 0.000 3.277 442 G HA2 0.239 4.196 3.960 -0.004 0.000 0.243 442 G HA3 0.239 4.196 3.960 -0.004 0.000 0.243 442 G C 1.274 176.265 174.900 0.151 0.000 1.107 442 G CA 0.358 45.597 45.100 0.232 0.000 0.771 442 G HN 0.631 nan 8.290 nan 0.000 0.544 443 S N 0.878 116.608 115.700 0.050 0.000 2.374 443 S HA -0.140 4.327 4.470 -0.004 0.000 0.227 443 S C 2.177 176.763 174.600 -0.024 0.000 1.037 443 S CA 0.883 59.097 58.200 0.024 0.000 1.024 443 S CB -0.303 62.903 63.200 0.010 0.000 0.861 443 S HN 0.063 nan 8.310 nan 0.000 0.456 444 L N 0.465 121.591 121.223 -0.162 0.000 2.093 444 L HA 0.160 4.497 4.340 -0.004 0.000 0.208 444 L C 2.334 179.073 176.870 -0.219 0.000 1.085 444 L CA 1.222 55.913 54.840 -0.247 0.000 0.755 444 L CB -1.818 40.004 42.059 -0.395 0.000 0.904 444 L HN 0.289 nan 8.230 nan 0.000 0.435 445 F N -0.291 119.669 119.950 0.017 0.000 2.259 445 F HA -0.041 4.484 4.527 -0.004 0.000 0.298 445 F C 2.452 178.259 175.800 0.012 0.000 1.088 445 F CA 0.859 58.866 58.000 0.012 0.000 1.358 445 F CB -1.138 37.864 39.000 0.002 0.000 1.040 445 F HN 0.046 nan 8.300 nan 0.000 0.505 446 A N -0.065 122.871 122.820 0.192 0.000 1.929 446 A HA -0.129 4.188 4.320 -0.004 0.000 0.216 446 A C 2.223 179.835 177.584 0.047 0.000 1.176 446 A CA 1.236 53.340 52.037 0.111 0.000 0.628 446 A CB -0.489 18.570 19.000 0.100 0.000 0.816 446 A HN 0.286 nan 8.150 nan 0.000 0.444 447 K N -0.143 120.295 120.400 0.063 0.000 2.155 447 K HA -0.008 4.309 4.320 -0.004 0.000 0.203 447 K C 2.111 178.741 176.600 0.050 0.000 1.052 447 K CA 1.295 57.636 56.287 0.089 0.000 0.948 447 K CB -0.060 32.542 32.500 0.169 0.000 0.728 447 K HN 0.414 nan 8.250 nan 0.000 0.448 448 S N 0.391 116.123 115.700 0.053 0.000 2.436 448 S HA -0.088 4.379 4.470 -0.004 0.000 0.228 448 S C 1.944 176.564 174.600 0.032 0.000 1.014 448 S CA 0.997 59.230 58.200 0.055 0.000 0.950 448 S CB 0.038 63.280 63.200 0.071 0.000 0.784 448 S HN 0.288 nan 8.310 nan 0.000 0.504 449 S N 1.639 117.355 115.700 0.028 0.000 2.357 449 S HA 0.037 4.504 4.470 -0.004 0.000 0.221 449 S C 1.928 176.487 174.600 -0.069 0.000 1.031 449 S CA 0.840 59.048 58.200 0.013 0.000 0.982 449 S CB -0.331 62.898 63.200 0.049 0.000 0.853 449 S HN 0.414 nan 8.310 nan 0.000 0.458 450 M N 1.080 120.561 119.600 -0.198 0.000 2.213 450 M HA -0.103 4.374 4.480 -0.004 0.000 0.263 450 M C 2.364 178.389 176.300 -0.458 0.000 1.062 450 M CA 1.481 56.517 55.300 -0.441 0.000 1.105 450 M CB -0.373 31.681 32.600 -0.910 0.000 1.385 450 M HN 0.345 nan 8.290 nan 0.000 0.417 451 K N 0.562 120.780 120.400 -0.304 0.000 2.063 451 K HA -0.178 4.139 4.320 -0.004 0.000 0.208 451 K C 1.712 178.345 176.600 0.055 0.000 1.048 451 K CA 1.252 57.542 56.287 0.006 0.000 0.928 451 K CB 0.143 32.711 32.500 0.114 0.000 0.713 451 K HN 0.140 nan 8.250 nan 0.000 0.442 452 K N 0.201 120.613 120.400 0.021 0.000 2.400 452 K HA 0.039 4.357 4.320 -0.004 0.000 0.194 452 K C 1.613 178.233 176.600 0.034 0.000 1.033 452 K CA 0.522 56.832 56.287 0.037 0.000 1.021 452 K CB 0.413 32.932 32.500 0.031 0.000 0.808 452 K HN 0.266 nan 8.250 nan 0.000 0.505 453 L N -1.073 120.164 121.223 0.022 0.000 2.731 453 L HA 0.116 4.453 4.340 -0.004 0.000 0.240 453 L C 1.717 178.621 176.870 0.056 0.000 1.120 453 L CA -0.091 54.764 54.840 0.024 0.000 0.913 453 L CB -0.066 41.996 42.059 0.005 0.000 1.213 453 L HN -0.045 nan 8.230 nan 0.000 0.515 454 Y N 1.755 122.023 120.300 -0.053 0.000 2.274 454 Y HA -0.256 4.291 4.550 -0.004 0.000 0.290 454 Y C 2.777 178.702 175.900 0.042 0.000 1.145 454 Y CA 1.333 59.432 58.100 -0.001 0.000 1.203 454 Y CB -0.134 38.363 38.460 0.063 0.000 0.984 454 Y HN 0.266 nan 8.280 nan 0.000 0.533 455 S N -0.781 114.900 115.700 -0.031 0.000 2.469 455 S HA -0.223 4.245 4.470 -0.004 0.000 0.238 455 S C 1.536 176.068 174.600 -0.113 0.000 0.998 455 S CA 1.276 59.427 58.200 -0.082 0.000 0.957 455 S CB -0.489 62.710 63.200 -0.001 0.000 0.764 455 S HN 0.660 nan 8.310 nan 0.000 0.514 456 Q N 0.542 120.283 119.800 -0.097 0.000 2.451 456 Q HA 0.226 4.563 4.340 -0.004 0.000 0.206 456 Q C -0.337 175.598 176.000 -0.108 0.000 0.947 456 Q CA 0.079 55.834 55.803 -0.080 0.000 0.937 456 Q CB 0.172 28.881 28.738 -0.048 0.000 1.025 456 Q HN 0.386 nan 8.270 nan 0.000 0.511 457 V N 2.169 121.970 119.914 -0.190 0.000 2.387 457 V HA 0.012 4.129 4.120 -0.004 0.000 0.260 457 V C 1.061 177.076 176.094 -0.132 0.000 1.054 457 V CA 0.848 63.047 62.300 -0.169 0.000 0.967 457 V CB 0.768 32.458 31.823 -0.222 0.000 1.036 457 V HN 0.370 nan 8.190 nan 0.000 0.481 458 T N -0.678 113.836 114.554 -0.066 0.000 3.004 458 T HA 0.267 4.615 4.350 -0.004 0.000 0.266 458 T C 0.083 174.791 174.700 0.013 0.000 0.986 458 T CA 0.229 62.311 62.100 -0.030 0.000 0.902 458 T CB 0.309 69.155 68.868 -0.036 0.000 1.118 458 T HN 0.693 nan 8.240 nan 0.000 0.522 459 D N -0.971 119.421 120.400 -0.012 0.000 2.792 459 D HA 0.316 4.954 4.640 -0.004 0.000 0.335 459 D C 1.249 177.324 176.300 -0.374 0.000 1.353 459 D CA -0.177 53.796 54.000 -0.045 0.000 0.839 459 D CB 0.613 41.382 40.800 -0.053 0.000 1.396 459 D HN -0.017 nan 8.370 nan 0.000 0.479 460 G N -0.390 107.995 108.800 -0.692 0.000 2.422 460 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.218 460 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.218 460 G C 1.024 175.618 174.900 -0.510 0.000 1.146 460 G CA 1.480 45.907 45.100 -1.121 0.000 0.769 460 G HN 0.623 nan 8.290 nan 0.000 0.547 461 D N 0.465 120.693 120.400 -0.287 0.000 2.123 461 D HA -0.120 4.517 4.640 -0.004 0.000 0.200 461 D C 2.787 179.001 176.300 -0.144 0.000 0.976 461 D CA 1.625 55.521 54.000 -0.175 0.000 0.831 461 D CB -0.049 40.679 40.800 -0.120 0.000 0.974 461 D HN 0.364 nan 8.370 nan 0.000 0.469 462 S N -1.195 114.422 115.700 -0.139 0.000 2.453 462 S HA 0.039 4.506 4.470 -0.004 0.000 0.231 462 S C 2.150 176.701 174.600 -0.083 0.000 1.005 462 S CA 0.725 58.867 58.200 -0.095 0.000 0.949 462 S CB -0.324 62.828 63.200 -0.080 0.000 0.774 462 S HN 0.282 nan 8.310 nan 0.000 0.510 463 G N 1.731 110.450 108.800 -0.134 0.000 2.403 463 G HA2 -0.017 3.941 3.960 -0.004 0.000 0.216 463 G HA3 -0.017 3.941 3.960 -0.004 0.000 0.216 463 G C 1.301 176.191 174.900 -0.017 0.000 1.154 463 G CA 0.736 45.807 45.100 -0.048 0.000 0.784 463 G HN 0.447 nan 8.290 nan 0.000 0.538 464 L N 0.743 121.915 121.223 -0.083 0.000 2.056 464 L HA 0.127 4.464 4.340 -0.004 0.000 0.207 464 L C 2.703 179.561 176.870 -0.020 0.000 1.078 464 L CA 1.978 56.793 54.840 -0.042 0.000 0.749 464 L CB -0.559 41.456 42.059 -0.074 0.000 0.901 464 L HN 0.256 nan 8.230 nan 0.000 0.433 465 R N -1.153 119.325 120.500 -0.037 0.000 2.073 465 R HA -0.120 4.218 4.340 -0.004 0.000 0.234 465 R C 2.056 178.354 176.300 -0.005 0.000 1.134 465 R CA 1.865 57.947 56.100 -0.030 0.000 0.952 465 R CB -0.351 29.920 30.300 -0.047 0.000 0.850 465 R HN 0.310 nan 8.270 nan 0.000 0.433 466 V N 1.251 121.169 119.914 0.007 0.000 2.407 466 V HA -0.214 3.903 4.120 -0.004 0.000 0.248 466 V C 2.491 178.611 176.094 0.044 0.000 1.055 466 V CA 1.850 64.166 62.300 0.028 0.000 1.049 466 V CB -0.629 31.224 31.823 0.050 0.000 0.662 466 V HN 0.567 nan 8.190 nan 0.000 0.455 467 A N -0.249 122.607 122.820 0.059 0.000 1.877 467 A HA -0.147 4.170 4.320 -0.004 0.000 0.216 467 A C 2.385 180.012 177.584 0.071 0.000 1.186 467 A CA 2.033 54.113 52.037 0.072 0.000 0.620 467 A CB -0.647 18.403 19.000 0.083 0.000 0.822 467 A HN 0.330 nan 8.150 nan 0.000 0.443 468 V N -0.088 119.863 119.914 0.062 0.000 2.358 468 V HA -0.248 3.869 4.120 -0.004 0.000 0.246 468 V C 2.490 178.650 176.094 0.110 0.000 1.047 468 V CA 2.279 64.627 62.300 0.081 0.000 1.035 468 V CB -0.681 31.174 31.823 0.054 0.000 0.658 468 V HN 0.751 nan 8.190 nan 0.000 0.452 469 E N -0.018 120.226 120.200 0.073 0.000 2.150 469 E HA -0.180 4.167 4.350 -0.004 0.000 0.193 469 E C 2.222 178.903 176.600 0.134 0.000 0.985 469 E CA 1.121 57.576 56.400 0.092 0.000 0.814 469 E CB -0.172 29.544 29.700 0.027 0.000 0.752 469 E HN 0.588 nan 8.360 nan 0.000 0.466 470 A N 0.795 123.668 122.820 0.089 0.000 1.898 470 A HA -0.131 4.187 4.320 -0.004 0.000 0.216 470 A C 2.131 179.776 177.584 0.102 0.000 1.181 470 A CA 0.914 52.998 52.037 0.077 0.000 0.620 470 A CB -0.573 18.450 19.000 0.038 0.000 0.819 470 A HN 0.282 nan 8.150 nan 0.000 0.442 471 L N -2.154 119.134 121.223 0.108 0.000 2.131 471 L HA -0.189 4.148 4.340 -0.004 0.000 0.210 471 L C 2.567 179.494 176.870 0.095 0.000 1.092 471 L CA 1.633 56.532 54.840 0.099 0.000 0.759 471 L CB -0.551 41.568 42.059 0.099 0.000 0.903 471 L HN 0.609 nan 8.230 nan 0.000 0.435 472 Y N 0.848 121.166 120.300 0.030 0.000 2.200 472 Y HA -0.248 4.299 4.550 -0.004 0.000 0.290 472 Y C 2.374 178.274 175.900 0.000 0.000 1.137 472 Y CA 1.613 59.724 58.100 0.018 0.000 1.163 472 Y CB -0.037 38.435 38.460 0.021 0.000 0.988 472 Y HN 0.176 nan 8.280 nan 0.000 0.518 473 D N -0.058 120.413 120.400 0.119 0.000 2.144 473 D HA -0.143 4.495 4.640 -0.004 0.000 0.200 473 D C 2.228 178.498 176.300 -0.049 0.000 0.978 473 D CA 1.225 55.245 54.000 0.034 0.000 0.833 473 D CB -0.321 40.540 40.800 0.102 0.000 0.961 473 D HN 0.485 nan 8.370 nan 0.000 0.470 474 A N 1.287 124.121 122.820 0.024 0.000 1.877 474 A HA -0.097 4.220 4.320 -0.004 0.000 0.216 474 A C 2.344 179.884 177.584 -0.074 0.000 1.186 474 A CA 2.269 54.343 52.037 0.062 0.000 0.620 474 A CB -0.687 18.377 19.000 0.106 0.000 0.822 474 A HN 0.239 nan 8.150 nan 0.000 0.443 475 A N -0.523 122.220 122.820 -0.128 0.000 1.969 475 A HA -0.159 4.158 4.320 -0.004 0.000 0.218 475 A C 1.837 179.258 177.584 -0.272 0.000 1.169 475 A CA 2.018 53.943 52.037 -0.187 0.000 0.635 475 A CB -0.603 18.273 19.000 -0.206 0.000 0.810 475 A HN 0.480 nan 8.150 nan 0.000 0.445 476 D N -0.272 119.915 120.400 -0.355 0.000 2.178 476 D HA -0.110 4.528 4.640 -0.004 0.000 0.201 476 D C 0.893 176.993 176.300 -0.334 0.000 0.980 476 D CA 1.358 55.151 54.000 -0.345 0.000 0.842 476 D CB -0.030 40.582 40.800 -0.314 0.000 0.948 476 D HN 0.423 nan 8.370 nan 0.000 0.472 477 D N -0.984 119.129 120.400 -0.478 0.000 2.449 477 D HA 0.042 4.680 4.640 -0.004 0.000 0.210 477 D C -0.365 175.571 176.300 -0.606 0.000 1.094 477 D CA 0.051 53.603 54.000 -0.746 0.000 0.846 477 D CB 0.616 40.480 40.800 -1.560 0.000 1.003 477 D HN 0.180 nan 8.370 nan 0.000 0.504 478 D N -0.007 120.195 120.400 -0.329 0.000 2.505 478 D HA 0.072 4.709 4.640 -0.004 0.000 0.250 478 D C 1.134 177.397 176.300 -0.062 0.000 1.164 478 D CA -0.435 53.523 54.000 -0.070 0.000 0.870 478 D CB 1.482 42.356 40.800 0.124 0.000 1.160 478 D HN -0.196 nan 8.370 nan 0.000 0.549 479 S N 2.480 118.153 115.700 -0.045 0.000 2.507 479 S HA -0.080 4.387 4.470 -0.004 0.000 0.235 479 S C 1.673 176.259 174.600 -0.024 0.000 0.988 479 S CA 0.656 58.830 58.200 -0.043 0.000 0.944 479 S CB -0.058 63.121 63.200 -0.034 0.000 0.762 479 S HN 0.438 nan 8.310 nan 0.000 0.526 480 A N 0.619 123.438 122.820 -0.002 0.000 2.238 480 A HA 0.342 4.659 4.320 -0.004 0.000 0.210 480 A C 0.944 178.531 177.584 0.004 0.000 1.179 480 A CA 0.213 52.254 52.037 0.006 0.000 0.827 480 A CB -0.183 18.829 19.000 0.021 0.000 0.856 480 A HN 0.448 nan 8.150 nan 0.000 0.488 481 T N 0.707 115.259 114.554 -0.003 0.000 2.767 481 T HA 0.510 4.858 4.350 -0.004 0.000 0.284 481 T C 0.361 175.040 174.700 -0.036 0.000 0.973 481 T CA 0.001 62.097 62.100 -0.006 0.000 0.996 481 T CB 1.485 70.359 68.868 0.011 0.000 0.927 481 T HN 0.316 nan 8.240 nan 0.000 0.456 482 G N 1.825 110.607 108.800 -0.030 0.000 2.370 482 G HA2 0.529 4.486 3.960 -0.004 0.000 0.272 482 G HA3 0.529 4.486 3.960 -0.004 0.000 0.272 482 G C 0.507 175.371 174.900 -0.060 0.000 1.208 482 G CA -0.593 44.477 45.100 -0.049 0.000 0.856 482 G HN 0.860 nan 8.290 nan 0.000 0.500 483 G N 1.718 110.462 108.800 -0.094 0.000 2.588 483 G HA2 0.536 4.494 3.960 -0.004 0.000 0.281 483 G HA3 0.536 4.494 3.960 -0.004 0.000 0.281 483 G C -2.424 172.447 174.900 -0.049 0.000 1.236 483 G CA -1.045 43.997 45.100 -0.097 0.000 0.969 483 G HN 0.519 nan 8.290 nan 0.000 0.504 484 P HA 0.133 nan 4.420 nan 0.000 0.267 484 P C -0.854 176.335 177.300 -0.185 0.000 1.209 484 P CA 0.022 63.092 63.100 -0.051 0.000 0.763 484 P CB 0.840 32.679 31.700 0.232 0.000 0.816 485 D N 3.517 123.682 120.400 -0.392 0.000 2.467 485 D HA 0.100 4.737 4.640 -0.004 0.000 0.220 485 D C 0.985 177.084 176.300 -0.336 0.000 1.103 485 D CA -0.167 53.664 54.000 -0.281 0.000 0.886 485 D CB 0.357 41.021 40.800 -0.228 0.000 1.025 485 D HN 0.215 nan 8.370 nan 0.000 0.514 486 L N 2.666 123.794 121.223 -0.158 0.000 2.201 486 L HA -0.090 4.248 4.340 -0.004 0.000 0.212 486 L C 2.235 179.089 176.870 -0.026 0.000 1.105 486 L CA 0.319 55.136 54.840 -0.039 0.000 0.775 486 L CB -0.090 42.003 42.059 0.057 0.000 0.913 486 L HN 0.295 nan 8.230 nan 0.000 0.440 487 V N 0.005 119.891 119.914 -0.047 0.000 2.307 487 V HA -0.220 3.898 4.120 -0.004 0.000 0.245 487 V C 2.399 178.472 176.094 -0.035 0.000 1.045 487 V CA 1.747 64.030 62.300 -0.029 0.000 1.024 487 V CB -0.431 31.375 31.823 -0.029 0.000 0.651 487 V HN 0.408 nan 8.190 nan 0.000 0.449 488 R N -0.451 120.006 120.500 -0.070 0.000 2.300 488 R HA 0.228 4.565 4.340 -0.004 0.000 0.199 488 R C 1.442 177.701 176.300 -0.069 0.000 0.920 488 R CA 0.619 56.681 56.100 -0.064 0.000 1.046 488 R CB 0.261 30.516 30.300 -0.074 0.000 0.984 488 R HN 0.587 nan 8.270 nan 0.000 0.493 489 G N 1.907 110.641 108.800 -0.109 0.000 2.246 489 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.273 489 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.273 489 G C -0.038 174.745 174.900 -0.195 0.000 1.055 489 G CA 0.008 45.081 45.100 -0.046 0.000 0.851 489 G HN 0.241 nan 8.290 nan 0.000 0.500 490 I N -0.333 119.931 120.570 -0.510 0.000 2.354 490 I HA 0.686 4.854 4.170 -0.004 0.000 0.292 490 I C 0.010 175.694 176.117 -0.722 0.000 0.989 490 I CA -0.876 60.193 61.300 -0.385 0.000 1.188 490 I CB 1.014 38.895 38.000 -0.198 0.000 1.342 490 I HN -0.008 nan 8.210 nan 0.000 0.457 491 F N 5.467 125.425 119.950 0.013 0.000 2.620 491 F HA 0.560 5.084 4.527 -0.004 0.000 0.320 491 F C -2.315 173.493 175.800 0.013 0.000 1.069 491 F CA -2.542 55.469 58.000 0.018 0.000 0.953 491 F CB 1.027 40.037 39.000 0.016 0.000 1.322 491 F HN 0.183 nan 8.300 nan 0.000 0.479 492 P HA 0.085 nan 4.420 nan 0.000 0.267 492 P C -0.435 176.926 177.300 0.102 0.000 1.200 492 P CA -0.026 63.147 63.100 0.121 0.000 0.772 492 P CB 0.395 32.169 31.700 0.123 0.000 0.855 493 T N -0.349 114.235 114.554 0.050 0.000 2.918 493 T HA 0.771 5.119 4.350 -0.004 0.000 0.283 493 T C -0.419 174.291 174.700 0.016 0.000 1.001 493 T CA -0.709 61.402 62.100 0.017 0.000 1.041 493 T CB 1.238 70.082 68.868 -0.038 0.000 1.028 493 T HN 0.453 nan 8.240 nan 0.000 0.511 494 A N 1.066 123.890 122.820 0.008 0.000 2.589 494 A HA 0.679 4.997 4.320 -0.004 0.000 0.296 494 A C -1.175 176.421 177.584 0.019 0.000 1.062 494 A CA -0.803 51.247 52.037 0.022 0.000 0.686 494 A CB 1.655 20.675 19.000 0.033 0.000 1.282 494 A HN 0.894 nan 8.150 nan 0.000 0.404 495 V N 1.953 121.892 119.914 0.042 0.000 2.680 495 V HA 0.675 4.792 4.120 -0.004 0.000 0.309 495 V C -0.667 175.478 176.094 0.084 0.000 1.052 495 V CA -0.456 61.875 62.300 0.052 0.000 0.908 495 V CB 1.893 33.753 31.823 0.062 0.000 1.001 495 V HN 0.835 nan 8.190 nan 0.000 0.431 496 I N 4.797 125.416 120.570 0.082 0.000 2.499 496 I HA 0.614 4.781 4.170 -0.004 0.000 0.288 496 I C -1.267 174.915 176.117 0.108 0.000 1.048 496 I CA -0.431 60.946 61.300 0.128 0.000 1.062 496 I CB 1.382 39.441 38.000 0.098 0.000 1.238 496 I HN 0.549 nan 8.210 nan 0.000 0.426 497 I N 6.956 127.610 120.570 0.141 0.000 2.466 497 I HA 0.516 4.683 4.170 -0.004 0.000 0.289 497 I C -1.189 174.921 176.117 -0.011 0.000 1.026 497 I CA -0.508 60.838 61.300 0.076 0.000 1.078 497 I CB 1.696 39.782 38.000 0.143 0.000 1.249 497 I HN 0.530 nan 8.210 nan 0.000 0.429 498 D N 4.590 124.873 120.400 -0.194 0.000 2.867 498 D HA 0.433 5.071 4.640 -0.004 0.000 0.308 498 D C 0.773 176.549 176.300 -0.875 0.000 1.202 498 D CA -0.515 53.144 54.000 -0.568 0.000 1.035 498 D CB 0.830 41.507 40.800 -0.204 0.000 1.427 498 D HN 0.374 nan 8.370 nan 0.000 0.570 499 A N -0.655 121.640 122.820 -0.875 0.000 2.076 499 A HA -0.124 4.193 4.320 -0.004 0.000 0.220 499 A C 1.092 178.678 177.584 0.004 0.000 1.160 499 A CA 1.619 53.426 52.037 -0.383 0.000 0.653 499 A CB -0.699 18.224 19.000 -0.128 0.000 0.801 499 A HN 0.502 nan 8.150 nan 0.000 0.455 500 D N -0.864 119.503 120.400 -0.056 0.000 2.328 500 D HA 0.372 5.009 4.640 -0.004 0.000 0.221 500 D C 1.040 177.273 176.300 -0.111 0.000 1.072 500 D CA 1.211 55.197 54.000 -0.022 0.000 0.850 500 D CB 0.204 40.982 40.800 -0.038 0.000 0.922 500 D HN 0.602 nan 8.370 nan 0.000 0.516 501 G N 0.522 109.202 108.800 -0.200 0.000 2.592 501 G HA2 0.122 4.080 3.960 -0.004 0.000 0.684 501 G HA3 0.122 4.080 3.960 -0.004 0.000 0.684 501 G C -0.751 174.001 174.900 -0.246 0.000 1.291 501 G CA -0.516 44.287 45.100 -0.496 0.000 0.891 501 G HN 0.333 nan 8.290 nan 0.000 0.544 502 A N -0.632 122.049 122.820 -0.231 0.000 2.289 502 A HA 0.883 5.201 4.320 -0.004 0.000 0.298 502 A C 0.552 178.103 177.584 -0.055 0.000 1.208 502 A CA 0.344 52.333 52.037 -0.080 0.000 0.845 502 A CB 0.696 19.676 19.000 -0.032 0.000 1.125 502 A HN 2.381 nan 8.150 nan 0.000 0.517 503 V N 0.247 120.149 119.914 -0.020 0.000 2.789 503 V HA 0.522 4.640 4.120 -0.004 0.000 0.311 503 V C -0.819 175.276 176.094 0.002 0.000 1.073 503 V CA -1.155 61.137 62.300 -0.014 0.000 0.921 503 V CB 1.947 33.758 31.823 -0.021 0.000 1.009 503 V HN 0.727 nan 8.190 nan 0.000 0.426 504 D N 2.681 123.081 120.400 -0.000 0.000 2.390 504 D HA 0.282 4.919 4.640 -0.004 0.000 0.249 504 D C 0.101 176.399 176.300 -0.004 0.000 1.144 504 D CA 0.247 54.246 54.000 -0.001 0.000 0.880 504 D CB 2.012 42.810 40.800 -0.004 0.000 1.182 504 D HN 0.524 nan 8.370 nan 0.000 0.451 505 V N 4.987 124.899 119.914 -0.003 0.000 2.555 505 V HA 0.097 4.215 4.120 -0.004 0.000 0.286 505 V C -1.803 174.283 176.094 -0.014 0.000 1.044 505 V CA -1.193 61.101 62.300 -0.009 0.000 1.026 505 V CB 0.756 32.575 31.823 -0.007 0.000 0.981 505 V HN 0.409 nan 8.190 nan 0.000 0.480 506 P HA 0.071 nan 4.420 nan 0.000 0.268 506 P C 0.906 178.187 177.300 -0.031 0.000 1.204 506 P CA -0.077 63.009 63.100 -0.022 0.000 0.768 506 P CB 0.581 32.264 31.700 -0.029 0.000 0.842 507 E N 2.329 122.520 120.200 -0.014 0.000 2.130 507 E HA -0.251 4.096 4.350 -0.004 0.000 0.196 507 E C 1.431 177.967 176.600 -0.107 0.000 0.998 507 E CA 2.065 58.459 56.400 -0.010 0.000 0.806 507 E CB -0.111 29.622 29.700 0.055 0.000 0.738 507 E HN 0.530 nan 8.360 nan 0.000 0.459 508 S N 0.621 116.265 115.700 -0.094 0.000 2.370 508 S HA -0.216 4.252 4.470 -0.004 0.000 0.226 508 S C 2.119 176.614 174.600 -0.175 0.000 1.033 508 S CA 1.194 59.312 58.200 -0.138 0.000 1.011 508 S CB -0.514 62.637 63.200 -0.082 0.000 0.852 508 S HN 0.248 nan 8.310 nan 0.000 0.457 509 R N 0.742 121.166 120.500 -0.128 0.000 2.092 509 R HA 0.095 4.432 4.340 -0.004 0.000 0.231 509 R C 2.263 178.468 176.300 -0.159 0.000 1.119 509 R CA 1.401 57.426 56.100 -0.124 0.000 0.970 509 R CB -0.428 29.821 30.300 -0.086 0.000 0.864 509 R HN 0.513 nan 8.270 nan 0.000 0.440 510 I N 0.347 120.816 120.570 -0.169 0.000 2.252 510 I HA -0.232 3.935 4.170 -0.004 0.000 0.245 510 I C 2.538 178.430 176.117 -0.375 0.000 1.102 510 I CA 1.209 62.408 61.300 -0.168 0.000 1.385 510 I CB -0.309 37.658 38.000 -0.056 0.000 1.064 510 I HN 0.176 nan 8.210 nan 0.000 0.414 511 A N 0.602 122.997 122.820 -0.707 0.000 1.908 511 A HA -0.250 4.068 4.320 -0.004 0.000 0.218 511 A C 2.221 179.477 177.584 -0.548 0.000 1.181 511 A CA 1.919 53.218 52.037 -1.229 0.000 0.627 511 A CB -0.627 17.659 19.000 -1.191 0.000 0.818 511 A HN 0.475 nan 8.150 nan 0.000 0.445 512 E N -0.189 119.816 120.200 -0.325 0.000 2.072 512 E HA -0.125 4.223 4.350 -0.004 0.000 0.191 512 E C 1.968 178.479 176.600 -0.148 0.000 0.985 512 E CA 1.129 57.417 56.400 -0.187 0.000 0.801 512 E CB -0.311 29.307 29.700 -0.137 0.000 0.750 512 E HN 0.630 nan 8.360 nan 0.000 0.452 513 L N 0.718 121.853 121.223 -0.146 0.000 2.046 513 L HA -0.169 4.169 4.340 -0.004 0.000 0.208 513 L C 2.616 179.432 176.870 -0.091 0.000 1.077 513 L CA 1.002 55.780 54.840 -0.103 0.000 0.747 513 L CB -0.490 41.520 42.059 -0.083 0.000 0.896 513 L HN 0.144 nan 8.230 nan 0.000 0.432 514 A N 0.138 122.911 122.820 -0.078 0.000 1.902 514 A HA -0.206 4.111 4.320 -0.004 0.000 0.217 514 A C 2.399 179.969 177.584 -0.024 0.000 1.181 514 A CA 1.503 53.546 52.037 0.010 0.000 0.623 514 A CB -0.474 18.649 19.000 0.204 0.000 0.818 514 A HN 0.307 nan 8.150 nan 0.000 0.443 515 R N -0.633 119.846 120.500 -0.036 0.000 2.081 515 R HA -0.086 4.251 4.340 -0.004 0.000 0.235 515 R C 2.428 178.690 176.300 -0.063 0.000 1.131 515 R CA 1.209 57.293 56.100 -0.027 0.000 0.960 515 R CB -0.428 29.855 30.300 -0.028 0.000 0.856 515 R HN 0.519 nan 8.270 nan 0.000 0.436 516 A N 0.754 123.524 122.820 -0.082 0.000 1.969 516 A HA -0.107 4.211 4.320 -0.004 0.000 0.218 516 A C 2.066 179.579 177.584 -0.117 0.000 1.169 516 A CA 1.085 53.070 52.037 -0.086 0.000 0.635 516 A CB -0.292 18.660 19.000 -0.080 0.000 0.810 516 A HN 0.168 nan 8.150 nan 0.000 0.445 517 I N -0.369 120.099 120.570 -0.169 0.000 2.233 517 I HA -0.197 3.970 4.170 -0.004 0.000 0.243 517 I C 2.243 178.160 176.117 -0.332 0.000 1.093 517 I CA 1.047 62.184 61.300 -0.272 0.000 1.380 517 I CB -0.207 37.561 38.000 -0.387 0.000 1.067 517 I HN 0.286 nan 8.210 nan 0.000 0.413 518 I N 0.431 120.816 120.570 -0.309 0.000 2.163 518 I HA -0.301 3.866 4.170 -0.004 0.000 0.243 518 I C 2.435 178.493 176.117 -0.098 0.000 1.085 518 I CA 1.565 62.746 61.300 -0.199 0.000 1.347 518 I CB -0.496 37.472 38.000 -0.053 0.000 1.044 518 I HN 0.248 nan 8.210 nan 0.000 0.408 519 E N 0.681 120.835 120.200 -0.076 0.000 2.058 519 E HA -0.247 4.100 4.350 -0.004 0.000 0.194 519 E C 2.272 178.842 176.600 -0.050 0.000 0.997 519 E CA 1.964 58.335 56.400 -0.048 0.000 0.801 519 E CB -0.168 29.507 29.700 -0.042 0.000 0.746 519 E HN 0.553 nan 8.360 nan 0.000 0.450 520 S N 0.462 116.120 115.700 -0.069 0.000 2.447 520 S HA -0.050 4.418 4.470 -0.004 0.000 0.233 520 S C 1.798 176.369 174.600 -0.049 0.000 1.006 520 S CA 0.458 58.624 58.200 -0.057 0.000 0.957 520 S CB -0.013 63.148 63.200 -0.065 0.000 0.773 520 S HN 0.124 nan 8.310 nan 0.000 0.507 521 R N 1.136 121.599 120.500 -0.061 0.000 2.173 521 R HA 0.304 4.641 4.340 -0.004 0.000 0.208 521 R C 0.871 177.168 176.300 -0.004 0.000 1.035 521 R CA 0.274 56.357 56.100 -0.028 0.000 1.004 521 R CB -0.409 29.876 30.300 -0.025 0.000 0.917 521 R HN 0.375 nan 8.270 nan 0.000 0.462 522 S N 0.000 115.694 115.700 -0.010 0.000 2.498 522 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 522 S CA 0.000 58.201 58.200 0.002 0.000 1.107 522 S CB 0.000 63.200 63.200 0.001 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517