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 3c09_1_A DATA FIRST_RESID 310 DATA SEQUENCE KKVcNGIGIG EFKDSLSINA TNIKHFKNcT SISGDLHILP VAFRGDSFTH DATA SEQUENCE TPPLDPQELD ILKTVKEITG FLLIQAWPEN RTDLHAFENL EIIRGRTKQH DATA SEQUENCE GQFSLAVVSL NITSLGLRSL KEISDGDVII SGNKNLCYAN TINWKKLFGT DATA SEQUENCE SGQKTKIISN RGENSCKATG QVCHALCSPE GCWGPEPRDC V 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 310 K HA 0.000 nan 4.320 nan 0.000 0.191 310 K C 0.000 176.619 176.600 0.032 0.000 0.988 310 K CA 0.000 56.304 56.287 0.028 0.000 0.838 310 K CB 0.000 32.514 32.500 0.023 0.000 1.064 311 K N 1.424 121.849 120.400 0.042 0.000 2.601 311 K HA 0.589 4.909 4.320 0.000 0.000 0.249 311 K C -1.218 175.421 176.600 0.065 0.000 0.966 311 K CA -0.470 55.847 56.287 0.049 0.000 0.827 311 K CB 2.058 34.589 32.500 0.052 0.000 1.178 311 K HN 0.072 nan 8.250 nan 0.000 0.437 312 V N 2.659 122.609 119.914 0.060 0.000 2.328 312 V HA 0.406 4.526 4.120 0.000 0.000 0.278 312 V C -0.174 175.966 176.094 0.077 0.000 1.021 312 V CA -0.946 61.397 62.300 0.070 0.000 0.838 312 V CB 0.645 32.501 31.823 0.054 0.000 0.999 312 V HN 1.000 nan 8.190 nan 0.000 0.447 313 c N 3.964 122.632 118.600 0.114 0.000 2.411 313 c HA 0.515 5.085 4.570 0.000 0.000 0.330 313 c C 0.370 174.550 174.090 0.149 0.000 1.224 313 c CA -1.512 54.885 56.329 0.113 0.000 1.770 313 c CB 0.721 43.299 42.510 0.115 0.000 2.297 313 c HN 0.776 nan 8.230 nan 0.000 0.507 314 N N 1.369 120.136 118.700 0.111 0.000 2.356 314 N HA 0.330 5.070 4.740 0.000 0.000 0.252 314 N C 0.531 176.242 175.510 0.334 0.000 1.241 314 N CA 0.639 53.779 53.050 0.150 0.000 0.861 314 N CB 0.501 39.006 38.487 0.030 0.000 1.075 314 N HN 0.994 nan 8.380 nan 0.000 0.461 315 G N 0.554 109.534 108.800 0.301 0.000 2.568 315 G HA2 0.479 4.439 3.960 0.000 0.000 0.293 315 G HA3 0.479 4.439 3.960 0.000 0.000 0.293 315 G C -0.025 175.053 174.900 0.296 0.000 1.347 315 G CA -0.566 44.725 45.100 0.318 0.000 1.039 315 G HN 0.452 nan 8.290 nan 0.000 0.523 316 I N 0.814 121.454 120.570 0.118 0.000 2.683 316 I HA 0.324 4.495 4.170 0.000 0.000 0.286 316 I C 1.476 177.612 176.117 0.032 0.000 1.175 316 I CA 1.902 63.217 61.300 0.026 0.000 1.429 316 I CB 0.860 38.801 38.000 -0.099 0.000 1.371 316 I HN 1.011 nan 8.210 nan 0.000 0.569 317 G N 5.615 114.457 108.800 0.069 0.000 2.195 317 G HA2 -0.202 3.758 3.960 0.000 0.000 0.246 317 G HA3 -0.202 3.758 3.960 0.000 0.000 0.246 317 G C 0.269 175.213 174.900 0.075 0.000 0.984 317 G CA -0.256 44.869 45.100 0.042 0.000 0.633 317 G HN 0.475 nan 8.290 nan 0.000 0.525 318 I N 1.022 121.666 120.570 0.123 0.000 2.412 318 I HA 0.505 4.675 4.170 0.000 0.000 0.296 318 I C 1.652 177.763 176.117 -0.011 0.000 0.987 318 I CA 0.016 61.358 61.300 0.068 0.000 1.180 318 I CB 1.313 39.363 38.000 0.084 0.000 1.340 318 I HN 0.601 nan 8.210 nan 0.000 0.455 319 G N 5.560 114.318 108.800 -0.069 0.000 2.690 319 G HA2 -0.393 3.567 3.960 0.000 0.000 0.334 319 G HA3 -0.393 3.567 3.960 0.000 0.000 0.334 319 G C 0.709 175.455 174.900 -0.257 0.000 1.250 319 G CA 0.932 45.935 45.100 -0.161 0.000 0.994 319 G HN 0.712 nan 8.290 nan 0.000 0.549 320 E N 0.822 120.720 120.200 -0.502 0.000 2.455 320 E HA 0.080 4.430 4.350 0.000 0.000 0.202 320 E C 1.660 177.873 176.600 -0.645 0.000 1.045 320 E CA 1.489 57.483 56.400 -0.677 0.000 0.872 320 E CB -0.257 28.809 29.700 -1.057 0.000 0.792 320 E HN 0.572 nan 8.360 nan 0.000 0.542 321 F N -1.520 118.369 119.950 -0.102 0.000 2.724 321 F HA 0.297 4.824 4.527 0.000 0.000 0.310 321 F C 2.153 177.918 175.800 -0.059 0.000 1.107 321 F CA -0.190 57.766 58.000 -0.074 0.000 1.218 321 F CB 0.205 39.173 39.000 -0.053 0.000 1.042 321 F HN -0.011 nan 8.300 nan 0.000 0.540 322 K N 0.055 120.485 120.400 0.050 0.000 2.160 322 K HA -0.163 4.157 4.320 0.000 0.000 0.206 322 K C 0.906 177.521 176.600 0.025 0.000 1.047 322 K CA 2.100 58.404 56.287 0.028 0.000 0.930 322 K CB -0.684 31.812 32.500 -0.006 0.000 0.720 322 K HN 0.280 nan 8.250 nan 0.000 0.450 323 D N -0.393 120.024 120.400 0.028 0.000 2.571 323 D HA 0.135 4.775 4.640 0.000 0.000 0.239 323 D C -0.779 175.536 176.300 0.025 0.000 1.267 323 D CA -0.111 53.900 54.000 0.018 0.000 0.823 323 D CB 0.658 41.466 40.800 0.012 0.000 1.056 323 D HN 0.203 nan 8.370 nan 0.000 0.494 324 S N 1.059 116.789 115.700 0.050 0.000 2.422 324 S HA 0.141 4.611 4.470 0.000 0.000 0.283 324 S C 1.560 176.131 174.600 -0.048 0.000 1.163 324 S CA -0.435 57.786 58.200 0.036 0.000 1.054 324 S CB 1.103 64.362 63.200 0.098 0.000 0.967 324 S HN 0.089 nan 8.310 nan 0.000 0.499 325 L N 2.583 123.779 121.223 -0.044 0.000 2.291 325 L HA 0.145 4.485 4.340 0.000 0.000 0.214 325 L C 1.277 178.089 176.870 -0.096 0.000 1.120 325 L CA 0.737 55.532 54.840 -0.076 0.000 0.799 325 L CB -0.425 41.632 42.059 -0.003 0.000 0.925 325 L HN 0.594 nan 8.230 nan 0.000 0.446 326 S N -1.833 113.833 115.700 -0.056 0.000 2.565 326 S HA 0.480 4.950 4.470 0.000 0.000 0.269 326 S C -0.710 173.858 174.600 -0.053 0.000 1.153 326 S CA -0.854 57.337 58.200 -0.014 0.000 0.835 326 S CB 0.735 63.951 63.200 0.026 0.000 1.122 326 S HN -0.019 nan 8.310 nan 0.000 0.462 327 I N 3.970 124.506 120.570 -0.058 0.000 2.683 327 I HA 0.130 4.300 4.170 0.000 0.000 0.286 327 I C 0.171 176.224 176.117 -0.107 0.000 1.175 327 I CA 0.524 61.767 61.300 -0.095 0.000 1.429 327 I CB -0.067 37.859 38.000 -0.123 0.000 1.371 327 I HN 0.791 nan 8.210 nan 0.000 0.569 328 N N 4.211 122.862 118.700 -0.081 0.000 3.243 328 N HA 0.482 5.222 4.740 0.000 0.000 0.280 328 N C 0.237 175.717 175.510 -0.051 0.000 1.545 328 N CA -0.287 52.707 53.050 -0.095 0.000 0.854 328 N CB 0.572 39.019 38.487 -0.067 0.000 1.612 328 N HN 0.359 nan 8.380 nan 0.000 0.577 329 A N -0.021 122.768 122.820 -0.053 0.000 1.869 329 A HA -0.226 4.094 4.320 0.000 0.000 0.218 329 A C 1.863 179.457 177.584 0.017 0.000 1.203 329 A CA 3.042 55.067 52.037 -0.020 0.000 0.638 329 A CB -2.005 16.984 19.000 -0.018 0.000 0.831 329 A HN 0.774 nan 8.150 nan 0.000 0.450 330 T N 0.902 115.473 114.554 0.028 0.000 2.597 330 T HA -0.249 4.101 4.350 0.000 0.000 0.267 330 T C 1.638 176.401 174.700 0.105 0.000 1.053 330 T CA 2.168 64.305 62.100 0.061 0.000 1.165 330 T CB -0.638 68.269 68.868 0.065 0.000 0.863 330 T HN 0.931 nan 8.240 nan 0.000 0.427 331 N N 0.719 119.481 118.700 0.104 0.000 2.415 331 N HA 0.090 4.831 4.740 0.000 0.000 0.174 331 N C 1.667 177.286 175.510 0.182 0.000 1.048 331 N CA 0.071 53.213 53.050 0.154 0.000 0.895 331 N CB -0.635 37.878 38.487 0.043 0.000 1.036 331 N HN 0.245 nan 8.380 nan 0.000 0.449 332 I N 1.331 121.993 120.570 0.153 0.000 2.290 332 I HA -0.308 3.862 4.170 0.000 0.000 0.253 332 I C 2.385 178.641 176.117 0.232 0.000 1.112 332 I CA 1.791 63.218 61.300 0.212 0.000 1.377 332 I CB -0.873 37.160 38.000 0.054 0.000 1.060 332 I HN 0.388 nan 8.210 nan 0.000 0.428 333 K N -0.785 119.696 120.400 0.135 0.000 2.074 333 K HA -0.240 4.080 4.320 0.000 0.000 0.209 333 K C 2.123 178.758 176.600 0.057 0.000 1.048 333 K CA 2.065 58.396 56.287 0.073 0.000 0.926 333 K CB -1.716 30.799 32.500 0.025 0.000 0.713 333 K HN 0.665 nan 8.250 nan 0.000 0.444 334 H N -1.626 117.451 119.070 0.012 0.000 2.571 334 H HA 0.112 4.668 4.556 0.000 0.000 0.283 334 H C -0.020 175.117 175.328 -0.319 0.000 1.075 334 H CA 0.637 56.619 56.048 -0.110 0.000 1.191 334 H CB -0.276 29.460 29.762 -0.043 0.000 1.309 334 H HN 0.522 nan 8.280 nan 0.000 0.628 335 F N -0.268 119.753 119.950 0.120 0.000 2.746 335 F HA 0.159 4.686 4.527 0.000 0.000 0.320 335 F C 1.347 177.172 175.800 0.042 0.000 1.097 335 F CA -0.183 57.864 58.000 0.079 0.000 1.195 335 F CB 0.481 39.500 39.000 0.033 0.000 1.056 335 F HN -0.130 nan 8.300 nan 0.000 0.562 336 K N 0.813 121.299 120.400 0.143 0.000 2.484 336 K HA 0.105 4.425 4.320 0.000 0.000 0.280 336 K C 0.764 177.410 176.600 0.077 0.000 1.013 336 K CA 0.412 56.750 56.287 0.085 0.000 1.029 336 K CB -0.730 31.790 32.500 0.033 0.000 0.902 336 K HN 0.423 nan 8.250 nan 0.000 0.481 337 N N -1.039 117.702 118.700 0.069 0.000 2.828 337 N HA -0.155 4.585 4.740 0.000 0.000 0.248 337 N C -0.389 175.167 175.510 0.076 0.000 1.044 337 N CA 0.978 54.063 53.050 0.057 0.000 0.851 337 N CB -2.662 35.847 38.487 0.037 0.000 1.136 337 N HN 0.745 nan 8.380 nan 0.000 0.572 338 c N 1.017 119.688 118.600 0.119 0.000 2.648 338 c HA 0.120 4.690 4.570 0.000 0.000 0.406 338 c C 2.238 176.392 174.090 0.106 0.000 1.406 338 c CA 0.025 56.440 56.329 0.144 0.000 1.610 338 c CB -0.475 42.190 42.510 0.258 0.000 2.451 338 c HN 0.403 nan 8.230 nan 0.000 0.608 339 T N 1.284 115.889 114.554 0.086 0.000 2.901 339 T HA -0.014 4.336 4.350 0.000 0.000 0.252 339 T C 0.786 175.529 174.700 0.072 0.000 1.035 339 T CA 1.053 63.193 62.100 0.066 0.000 1.142 339 T CB 0.081 68.980 68.868 0.052 0.000 0.869 339 T HN 0.699 nan 8.240 nan 0.000 0.442 340 S N -0.036 115.713 115.700 0.082 0.000 2.536 340 S HA 0.648 5.118 4.470 0.000 0.000 0.287 340 S C -1.392 173.274 174.600 0.109 0.000 1.101 340 S CA -0.901 57.348 58.200 0.080 0.000 0.950 340 S CB 0.817 64.055 63.200 0.063 0.000 1.056 340 S HN 0.260 nan 8.310 nan 0.000 0.481 341 I N 3.502 124.135 120.570 0.105 0.000 2.359 341 I HA 0.268 4.438 4.170 0.000 0.000 0.284 341 I C 0.205 176.383 176.117 0.101 0.000 1.018 341 I CA -0.464 60.918 61.300 0.137 0.000 1.173 341 I CB 1.725 39.804 38.000 0.132 0.000 1.326 341 I HN 0.599 nan 8.210 nan 0.000 0.462 342 S N 5.539 121.304 115.700 0.108 0.000 2.498 342 S HA 0.648 5.118 4.470 0.000 0.000 0.314 342 S C 0.297 174.949 174.600 0.086 0.000 1.141 342 S CA 0.501 58.750 58.200 0.081 0.000 1.087 342 S CB -0.447 62.795 63.200 0.070 0.000 1.178 342 S HN 1.023 nan 8.310 nan 0.000 0.533 343 G N 4.327 113.162 108.800 0.058 0.000 2.270 343 G HA2 0.042 4.002 3.960 0.000 0.000 0.268 343 G HA3 0.042 4.002 3.960 0.000 0.000 0.268 343 G C -2.022 172.850 174.900 -0.047 0.000 1.312 343 G CA -0.680 44.441 45.100 0.036 0.000 1.050 343 G HN 0.561 nan 8.290 nan 0.000 0.474 344 D N 0.039 120.369 120.400 -0.118 0.000 2.340 344 D HA 0.649 5.289 4.640 0.000 0.000 0.243 344 D C -0.191 175.995 176.300 -0.190 0.000 0.988 344 D CA -0.318 53.473 54.000 -0.347 0.000 0.959 344 D CB 1.906 42.248 40.800 -0.764 0.000 1.226 344 D HN 0.407 nan 8.370 nan 0.000 0.509 345 L N 1.445 122.511 121.223 -0.262 0.000 2.316 345 L HA 0.277 4.617 4.340 0.000 0.000 0.280 345 L C -0.168 176.649 176.870 -0.089 0.000 1.006 345 L CA -0.537 54.217 54.840 -0.144 0.000 0.836 345 L CB 0.948 42.912 42.059 -0.157 0.000 1.221 345 L HN 0.196 nan 8.230 nan 0.000 0.418 346 H N 5.141 124.127 119.070 -0.140 0.000 2.556 346 H HA 0.406 4.962 4.556 0.000 0.000 0.310 346 H C -0.553 174.771 175.328 -0.006 0.000 1.057 346 H CA -0.554 55.471 56.048 -0.037 0.000 1.264 346 H CB 2.202 31.965 29.762 0.002 0.000 1.404 346 H HN 0.444 nan 8.280 nan 0.000 0.462 347 I N 4.482 125.137 120.570 0.141 0.000 2.371 347 I HA 0.234 4.404 4.170 0.000 0.000 0.282 347 I C 0.083 176.324 176.117 0.206 0.000 1.031 347 I CA -0.166 61.240 61.300 0.176 0.000 1.180 347 I CB 0.946 39.129 38.000 0.306 0.000 1.336 347 I HN 0.287 nan 8.210 nan 0.000 0.467 348 L N 6.508 127.832 121.223 0.169 0.000 2.342 348 L HA 0.667 5.007 4.340 0.000 0.000 0.271 348 L C -1.984 175.008 176.870 0.204 0.000 1.008 348 L CA -1.984 52.965 54.840 0.181 0.000 0.818 348 L CB 0.576 42.731 42.059 0.159 0.000 1.296 348 L HN 0.313 nan 8.230 nan 0.000 0.427 349 P HA -0.213 nan 4.420 nan 0.000 0.220 349 P C 1.445 178.868 177.300 0.204 0.000 1.149 349 P CA 2.232 65.483 63.100 0.251 0.000 0.829 349 P CB -0.030 31.766 31.700 0.160 0.000 0.772 350 V N -4.987 115.002 119.914 0.125 0.000 3.541 350 V HA 0.213 4.333 4.120 0.000 0.000 0.267 350 V C 2.014 178.121 176.094 0.022 0.000 1.213 350 V CA 0.994 63.340 62.300 0.077 0.000 1.149 350 V CB -1.382 30.475 31.823 0.056 0.000 0.822 350 V HN 0.009 nan 8.190 nan 0.000 0.462 351 A N 0.909 123.706 122.820 -0.038 0.000 1.877 351 A HA -0.015 4.306 4.320 0.000 0.000 0.216 351 A C 1.880 179.280 177.584 -0.306 0.000 1.186 351 A CA 2.041 53.929 52.037 -0.249 0.000 0.620 351 A CB -0.775 17.937 19.000 -0.480 0.000 0.822 351 A HN 0.570 nan 8.150 nan 0.000 0.443 352 F N -0.609 119.359 119.950 0.030 0.000 2.335 352 F HA 0.089 4.616 4.527 0.000 0.000 0.296 352 F C 2.997 178.807 175.800 0.015 0.000 1.091 352 F CA 1.132 59.141 58.000 0.015 0.000 1.399 352 F CB -0.136 38.873 39.000 0.016 0.000 1.067 352 F HN 0.261 nan 8.300 nan 0.000 0.520 353 R N 1.422 122.028 120.500 0.176 0.000 2.200 353 R HA 0.427 4.767 4.340 0.000 0.000 0.208 353 R C 1.360 177.698 176.300 0.064 0.000 1.033 353 R CA 0.774 56.941 56.100 0.110 0.000 1.000 353 R CB -1.580 28.778 30.300 0.097 0.000 0.906 353 R HN 0.436 nan 8.270 nan 0.000 0.462 354 G N -0.412 108.412 108.800 0.041 0.000 2.787 354 G HA2 -0.045 3.915 3.960 0.000 0.000 0.685 354 G HA3 -0.045 3.915 3.960 0.000 0.000 0.685 354 G C -1.248 173.666 174.900 0.024 0.000 1.437 354 G CA 0.015 45.127 45.100 0.021 0.000 0.872 354 G HN 0.716 nan 8.290 nan 0.000 0.566 355 D N -0.656 119.755 120.400 0.018 0.000 2.620 355 D HA 0.621 5.261 4.640 0.000 0.000 0.252 355 D C 1.438 177.749 176.300 0.018 0.000 1.207 355 D CA 0.479 54.491 54.000 0.020 0.000 0.884 355 D CB 1.424 42.236 40.800 0.020 0.000 1.262 355 D HN 0.734 nan 8.370 nan 0.000 0.552 356 S N 2.329 118.041 115.700 0.019 0.000 2.343 356 S HA -0.173 4.297 4.470 0.000 0.000 0.219 356 S C 2.592 177.202 174.600 0.016 0.000 1.033 356 S CA 1.421 59.632 58.200 0.017 0.000 1.014 356 S CB -1.390 61.820 63.200 0.017 0.000 0.915 356 S HN 0.506 nan 8.310 nan 0.000 0.435 357 F N 2.587 122.547 119.950 0.017 0.000 2.411 357 F HA 0.085 4.612 4.527 0.000 0.000 0.299 357 F C 2.683 178.493 175.800 0.015 0.000 1.077 357 F CA 1.549 59.558 58.000 0.016 0.000 1.439 357 F CB -1.609 37.401 39.000 0.017 0.000 1.085 357 F HN 0.755 nan 8.300 nan 0.000 0.564 358 T N -5.628 108.935 114.554 0.016 0.000 3.170 358 T HA 0.409 4.759 4.350 0.000 0.000 0.288 358 T C 0.398 175.108 174.700 0.017 0.000 0.992 358 T CA 1.315 63.425 62.100 0.017 0.000 0.909 358 T CB -1.832 67.047 68.868 0.019 0.000 1.133 358 T HN 2.338 nan 8.240 nan 0.000 0.530 359 H N -0.933 118.146 119.070 0.016 0.000 2.680 359 H HA -0.053 4.503 4.556 0.000 0.000 0.328 359 H C -0.023 175.315 175.328 0.016 0.000 1.139 359 H CA 0.669 56.726 56.048 0.015 0.000 1.124 359 H CB -2.845 26.925 29.762 0.014 0.000 1.584 359 H HN 0.654 nan 8.280 nan 0.000 0.410 360 T N 3.787 118.349 114.554 0.015 0.000 2.809 360 T HA 0.526 4.876 4.350 0.000 0.000 0.284 360 T C -2.498 172.207 174.700 0.008 0.000 0.992 360 T CA -0.804 61.304 62.100 0.012 0.000 0.957 360 T CB 2.189 71.062 68.868 0.010 0.000 0.942 360 T HN 0.553 nan 8.240 nan 0.000 0.439 361 P HA 0.266 nan 4.420 nan 0.000 0.272 361 P C -2.580 174.719 177.300 -0.001 0.000 1.223 361 P CA -1.434 61.669 63.100 0.005 0.000 0.784 361 P CB -0.387 31.315 31.700 0.004 0.000 0.923 362 P HA 0.001 nan 4.420 nan 0.000 0.265 362 P C -0.496 176.798 177.300 -0.011 0.000 1.187 362 P CA 0.141 63.248 63.100 0.012 0.000 0.766 362 P CB 0.237 31.959 31.700 0.036 0.000 0.820 363 L N 3.121 124.314 121.223 -0.050 0.000 2.349 363 L HA 0.292 4.632 4.340 0.000 0.000 0.275 363 L C 0.035 176.896 176.870 -0.014 0.000 1.115 363 L CA -0.306 54.480 54.840 -0.091 0.000 0.820 363 L CB 0.383 42.280 42.059 -0.271 0.000 1.135 363 L HN 0.215 nan 8.230 nan 0.000 0.445 364 D N 6.295 126.686 120.400 -0.015 0.000 2.336 364 D HA 0.233 4.873 4.640 0.000 0.000 0.249 364 D C -1.852 174.451 176.300 0.003 0.000 1.213 364 D CA -2.007 51.996 54.000 0.006 0.000 0.870 364 D CB 1.439 42.236 40.800 -0.006 0.000 1.076 364 D HN 0.369 nan 8.370 nan 0.000 0.483 365 P HA -0.205 nan 4.420 nan 0.000 0.217 365 P C 1.488 178.768 177.300 -0.033 0.000 1.148 365 P CA 2.050 65.175 63.100 0.041 0.000 0.828 365 P CB 0.016 31.726 31.700 0.017 0.000 0.783 366 Q N 0.664 120.440 119.800 -0.040 0.000 2.152 366 Q HA -0.295 4.045 4.340 0.000 0.000 0.206 366 Q C 2.049 178.024 176.000 -0.042 0.000 0.985 366 Q CA 2.201 57.972 55.803 -0.053 0.000 0.863 366 Q CB -1.841 26.870 28.738 -0.046 0.000 0.904 366 Q HN 0.444 nan 8.270 nan 0.000 0.422 367 E N 0.069 120.246 120.200 -0.037 0.000 2.204 367 E HA -0.069 4.281 4.350 0.000 0.000 0.195 367 E C 2.023 178.595 176.600 -0.047 0.000 0.990 367 E CA 0.868 57.247 56.400 -0.034 0.000 0.821 367 E CB -0.226 29.455 29.700 -0.031 0.000 0.750 367 E HN 0.657 nan 8.360 nan 0.000 0.477 368 L N 1.219 122.400 121.223 -0.070 0.000 2.349 368 L HA -0.212 4.128 4.340 0.000 0.000 0.220 368 L C 1.569 178.385 176.870 -0.090 0.000 1.130 368 L CA 0.610 55.384 54.840 -0.111 0.000 0.791 368 L CB -0.331 41.613 42.059 -0.193 0.000 0.918 368 L HN 0.083 nan 8.230 nan 0.000 0.444 369 D N 0.262 120.647 120.400 -0.024 0.000 2.309 369 D HA -0.140 4.501 4.640 0.000 0.000 0.212 369 D C 2.140 178.416 176.300 -0.040 0.000 0.968 369 D CA 1.023 55.017 54.000 -0.010 0.000 0.882 369 D CB 0.008 40.800 40.800 -0.012 0.000 0.918 369 D HN 0.407 nan 8.370 nan 0.000 0.503 370 I N 0.376 120.921 120.570 -0.041 0.000 2.361 370 I HA -0.213 3.957 4.170 0.000 0.000 0.251 370 I C 1.933 178.028 176.117 -0.037 0.000 1.133 370 I CA 0.588 61.880 61.300 -0.015 0.000 1.413 370 I CB -0.168 37.849 38.000 0.028 0.000 1.073 370 I HN -0.037 nan 8.210 nan 0.000 0.424 371 L N 1.076 122.225 121.223 -0.124 0.000 2.633 371 L HA -0.133 4.207 4.340 0.000 0.000 0.235 371 L C 2.869 179.641 176.870 -0.163 0.000 1.163 371 L CA 0.557 55.283 54.840 -0.188 0.000 0.859 371 L CB -1.098 40.734 42.059 -0.377 0.000 0.973 371 L HN 0.272 nan 8.230 nan 0.000 0.451 372 K N 0.433 120.768 120.400 -0.108 0.000 2.097 372 K HA -0.131 4.189 4.320 0.000 0.000 0.205 372 K C 2.096 178.683 176.600 -0.022 0.000 1.050 372 K CA 1.745 57.988 56.287 -0.072 0.000 0.938 372 K CB -1.542 30.935 32.500 -0.038 0.000 0.718 372 K HN 0.527 nan 8.250 nan 0.000 0.442 373 T N -0.875 113.679 114.554 -0.000 0.000 3.051 373 T HA 0.098 4.449 4.350 0.000 0.000 0.269 373 T C 0.871 175.593 174.700 0.037 0.000 1.127 373 T CA 0.422 62.535 62.100 0.022 0.000 1.107 373 T CB -0.594 68.294 68.868 0.034 0.000 0.898 373 T HN 0.094 nan 8.240 nan 0.000 0.517 374 V N 2.007 121.948 119.914 0.045 0.000 2.446 374 V HA 0.502 4.622 4.120 0.000 0.000 0.276 374 V C 1.468 177.601 176.094 0.065 0.000 1.030 374 V CA 0.517 62.859 62.300 0.071 0.000 1.033 374 V CB 0.025 31.909 31.823 0.101 0.000 0.993 374 V HN 0.594 nan 8.190 nan 0.000 0.477 375 K N 3.816 124.247 120.400 0.052 0.000 2.360 375 K HA 0.315 4.635 4.320 0.000 0.000 0.196 375 K C 0.597 177.217 176.600 0.033 0.000 1.049 375 K CA 0.639 56.948 56.287 0.035 0.000 1.049 375 K CB 0.486 33.002 32.500 0.027 0.000 0.881 375 K HN 0.826 nan 8.250 nan 0.000 0.542 376 E N 0.024 120.250 120.200 0.042 0.000 2.343 376 E HA 0.432 4.782 4.350 0.000 0.000 0.286 376 E C -1.746 174.876 176.600 0.037 0.000 0.915 376 E CA -0.570 55.851 56.400 0.036 0.000 0.784 376 E CB 1.388 31.110 29.700 0.038 0.000 1.251 376 E HN 0.213 nan 8.360 nan 0.000 0.407 377 I N 3.754 124.335 120.570 0.019 0.000 2.412 377 I HA 0.226 4.396 4.170 0.000 0.000 0.296 377 I C 1.030 177.158 176.117 0.019 0.000 0.987 377 I CA -0.501 60.803 61.300 0.007 0.000 1.180 377 I CB 1.998 39.973 38.000 -0.043 0.000 1.340 377 I HN 0.645 nan 8.210 nan 0.000 0.455 378 T N 3.602 118.172 114.554 0.025 0.000 2.781 378 T HA 0.017 4.367 4.350 0.000 0.000 0.252 378 T C 1.343 176.070 174.700 0.046 0.000 1.039 378 T CA 1.257 63.380 62.100 0.038 0.000 1.147 378 T CB -0.084 68.811 68.868 0.045 0.000 0.865 378 T HN 0.848 nan 8.240 nan 0.000 0.423 379 G N 1.409 110.226 108.800 0.028 0.000 3.078 379 G HA2 0.435 4.395 3.960 0.000 0.000 0.163 379 G HA3 0.435 4.395 3.960 0.000 0.000 0.163 379 G C -0.031 174.938 174.900 0.115 0.000 1.894 379 G CA 0.094 45.237 45.100 0.073 0.000 0.951 379 G HN 0.503 nan 8.290 nan 0.000 0.446 380 F N -2.095 117.860 119.950 0.008 0.000 2.654 380 F HA 0.795 5.322 4.527 -0.000 0.000 0.334 380 F C -1.153 174.603 175.800 -0.072 0.000 1.078 380 F CA -1.792 56.193 58.000 -0.026 0.000 0.986 380 F CB 1.777 40.764 39.000 -0.022 0.000 1.362 380 F HN 0.381 nan 8.300 nan 0.000 0.498 381 L N 3.133 124.413 121.223 0.095 0.000 2.343 381 L HA 0.710 5.050 4.340 0.000 0.000 0.278 381 L C -1.923 174.948 176.870 0.003 0.000 0.996 381 L CA -0.821 53.950 54.840 -0.115 0.000 0.831 381 L CB 1.422 43.332 42.059 -0.248 0.000 1.232 381 L HN 0.844 nan 8.230 nan 0.000 0.413 382 L N 6.456 127.638 121.223 -0.068 0.000 2.372 382 L HA 0.676 5.016 4.340 0.000 0.000 0.274 382 L C -1.441 175.389 176.870 -0.066 0.000 0.988 382 L CA -0.081 54.738 54.840 -0.035 0.000 0.833 382 L CB 1.330 43.390 42.059 0.003 0.000 1.236 382 L HN 0.631 nan 8.230 nan 0.000 0.410 383 I N 5.135 125.662 120.570 -0.072 0.000 2.390 383 I HA 0.320 4.490 4.170 0.000 0.000 0.283 383 I C 0.350 176.476 176.117 0.015 0.000 1.016 383 I CA -0.037 61.252 61.300 -0.019 0.000 1.151 383 I CB 1.702 39.613 38.000 -0.149 0.000 1.293 383 I HN 0.721 nan 8.210 nan 0.000 0.458 384 Q N 4.272 124.127 119.800 0.091 0.000 2.281 384 Q HA 0.458 4.798 4.340 0.000 0.000 0.215 384 Q C 0.296 176.385 176.000 0.149 0.000 0.867 384 Q CA -0.065 55.790 55.803 0.088 0.000 0.940 384 Q CB 1.368 30.153 28.738 0.078 0.000 1.111 384 Q HN 0.762 nan 8.270 nan 0.000 0.513 385 A N 0.212 123.192 122.820 0.267 0.000 2.566 385 A HA 0.736 5.056 4.320 0.000 0.000 0.292 385 A C -2.110 175.790 177.584 0.527 0.000 1.112 385 A CA -0.510 51.720 52.037 0.322 0.000 0.707 385 A CB 1.712 20.954 19.000 0.404 0.000 1.302 385 A HN 0.271 nan 8.150 nan 0.000 0.409 386 W N 0.371 121.557 121.300 -0.190 0.000 3.319 386 W HA 0.375 5.035 4.660 0.000 0.000 0.300 386 W C -3.170 172.997 176.519 -0.586 0.000 1.244 386 W CA -1.565 55.632 57.345 -0.246 0.000 1.193 386 W CB 1.313 30.759 29.460 -0.023 0.000 1.359 386 W HN 0.516 nan 8.180 nan 0.000 0.568 387 P HA -0.008 nan 4.420 nan 0.000 0.260 387 P C 0.590 177.759 177.300 -0.219 0.000 1.207 387 P CA 0.870 63.657 63.100 -0.521 0.000 0.780 387 P CB 0.366 31.823 31.700 -0.406 0.000 0.789 388 E N 2.767 122.862 120.200 -0.176 0.000 2.284 388 E HA -0.234 4.116 4.350 0.000 0.000 0.200 388 E C 1.131 177.724 176.600 -0.012 0.000 1.008 388 E CA 1.123 57.488 56.400 -0.058 0.000 0.829 388 E CB -0.110 29.554 29.700 -0.061 0.000 0.744 388 E HN 0.576 nan 8.360 nan 0.000 0.491 389 N N -0.282 118.396 118.700 -0.037 0.000 2.236 389 N HA -0.033 4.707 4.740 0.000 0.000 0.196 389 N C 0.350 175.865 175.510 0.008 0.000 1.114 389 N CA 0.076 53.119 53.050 -0.013 0.000 0.859 389 N CB -0.210 38.258 38.487 -0.032 0.000 0.982 389 N HN -0.076 nan 8.380 nan 0.000 0.493 390 R N 0.738 121.259 120.500 0.035 0.000 2.265 390 R HA 0.384 4.724 4.340 0.000 0.000 0.319 390 R C 1.217 177.660 176.300 0.239 0.000 1.006 390 R CA 0.024 56.200 56.100 0.125 0.000 0.880 390 R CB -0.453 29.944 30.300 0.162 0.000 1.077 390 R HN 0.465 nan 8.270 nan 0.000 0.454 391 T N -2.325 112.347 114.554 0.197 0.000 3.113 391 T HA 0.060 4.411 4.350 0.000 0.000 0.256 391 T C 0.190 175.010 174.700 0.200 0.000 1.131 391 T CA 0.810 63.014 62.100 0.172 0.000 1.074 391 T CB -0.229 68.709 68.868 0.117 0.000 0.944 391 T HN 0.824 nan 8.240 nan 0.000 0.516 392 D N -0.114 120.457 120.400 0.285 0.000 2.677 392 D HA 0.229 4.869 4.640 0.000 0.000 0.298 392 D C -0.761 175.743 176.300 0.340 0.000 1.250 392 D CA -1.099 53.038 54.000 0.229 0.000 0.888 392 D CB 0.298 41.187 40.800 0.148 0.000 1.397 392 D HN 0.123 nan 8.370 nan 0.000 0.461 393 L N 2.226 123.502 121.223 0.090 0.000 2.391 393 L HA 0.168 4.508 4.340 0.000 0.000 0.249 393 L C 1.723 178.672 176.870 0.133 0.000 1.308 393 L CA -0.553 54.276 54.840 -0.019 0.000 1.209 393 L CB -0.731 41.210 42.059 -0.196 0.000 1.401 393 L HN 0.430 nan 8.230 nan 0.000 0.416 394 H N 0.804 120.078 119.070 0.341 0.000 2.352 394 H HA -0.162 4.394 4.556 0.000 0.000 0.299 394 H C 1.844 177.210 175.328 0.064 0.000 1.097 394 H CA 1.301 57.445 56.048 0.159 0.000 1.311 394 H CB 0.009 29.843 29.762 0.120 0.000 1.377 394 H HN 0.556 nan 8.280 nan 0.000 0.504 395 A N 0.848 123.526 122.820 -0.237 0.000 2.067 395 A HA 0.014 4.334 4.320 0.000 0.000 0.219 395 A C 1.215 178.493 177.584 -0.510 0.000 1.158 395 A CA 0.568 52.387 52.037 -0.363 0.000 0.661 395 A CB -0.799 17.844 19.000 -0.595 0.000 0.801 395 A HN 0.361 nan 8.150 nan 0.000 0.452 396 F N 0.213 120.147 119.950 -0.027 0.000 2.750 396 F HA 0.154 4.681 4.527 0.000 0.000 0.297 396 F C 1.787 177.520 175.800 -0.111 0.000 1.138 396 F CA 0.147 58.098 58.000 -0.081 0.000 1.346 396 F CB 0.220 39.139 39.000 -0.134 0.000 0.965 396 F HN 0.443 nan 8.300 nan 0.000 0.514 397 E N 0.263 120.474 120.200 0.018 0.000 2.265 397 E HA -0.185 4.165 4.350 0.000 0.000 0.196 397 E C 0.728 177.298 176.600 -0.050 0.000 0.996 397 E CA 1.287 57.667 56.400 -0.034 0.000 0.832 397 E CB -0.125 29.568 29.700 -0.012 0.000 0.756 397 E HN 0.352 nan 8.360 nan 0.000 0.491 398 N N 0.682 119.372 118.700 -0.016 0.000 2.299 398 N HA 0.050 4.790 4.740 0.000 0.000 0.187 398 N C 0.239 175.746 175.510 -0.006 0.000 1.099 398 N CA -0.160 52.881 53.050 -0.016 0.000 0.867 398 N CB 0.180 38.665 38.487 -0.004 0.000 0.974 398 N HN 0.159 nan 8.380 nan 0.000 0.477 399 L N 1.968 123.201 121.223 0.016 0.000 2.578 399 L HA -0.052 4.288 4.340 0.000 0.000 0.279 399 L C 1.128 177.969 176.870 -0.047 0.000 1.227 399 L CA 0.976 55.823 54.840 0.010 0.000 0.900 399 L CB 0.336 42.410 42.059 0.025 0.000 1.144 399 L HN 0.090 nan 8.230 nan 0.000 0.496 400 E N 4.237 124.423 120.200 -0.024 0.000 2.367 400 E HA 0.292 4.642 4.350 0.000 0.000 0.204 400 E C -0.297 176.299 176.600 -0.005 0.000 0.840 400 E CA 0.173 56.559 56.400 -0.023 0.000 1.051 400 E CB 0.775 30.472 29.700 -0.004 0.000 1.051 400 E HN 0.640 nan 8.360 nan 0.000 0.509 401 I N 0.352 120.927 120.570 0.007 0.000 2.571 401 I HA 0.363 4.534 4.170 0.000 0.000 0.286 401 I C -1.727 174.406 176.117 0.026 0.000 1.134 401 I CA -0.686 60.630 61.300 0.027 0.000 1.052 401 I CB 1.298 39.320 38.000 0.038 0.000 1.237 401 I HN -0.127 nan 8.210 nan 0.000 0.435 402 I N 7.367 127.959 120.570 0.037 0.000 2.353 402 I HA 0.463 4.633 4.170 0.000 0.000 0.293 402 I C 1.083 177.242 176.117 0.070 0.000 0.992 402 I CA -0.485 60.839 61.300 0.040 0.000 1.268 402 I CB 1.598 39.621 38.000 0.037 0.000 1.387 402 I HN 0.647 nan 8.210 nan 0.000 0.478 403 R N 3.631 124.171 120.500 0.066 0.000 2.195 403 R HA 0.179 4.519 4.340 0.000 0.000 0.197 403 R C 1.393 177.740 176.300 0.079 0.000 0.990 403 R CA 0.645 56.787 56.100 0.070 0.000 1.048 403 R CB 0.368 30.703 30.300 0.058 0.000 0.997 403 R HN 1.048 nan 8.270 nan 0.000 0.502 404 G N 1.768 110.627 108.800 0.098 0.000 2.168 404 G HA2 -0.345 3.616 3.960 0.000 0.000 0.263 404 G HA3 -0.345 3.616 3.960 0.000 0.000 0.263 404 G C 0.837 175.790 174.900 0.088 0.000 0.977 404 G CA 0.648 45.813 45.100 0.107 0.000 0.659 404 G HN 0.297 nan 8.290 nan 0.000 0.533 405 R N 0.206 120.754 120.500 0.080 0.000 2.211 405 R HA -0.037 4.303 4.340 0.000 0.000 0.240 405 R C 1.636 177.988 176.300 0.086 0.000 1.144 405 R CA 1.730 57.870 56.100 0.067 0.000 0.992 405 R CB -0.316 30.019 30.300 0.059 0.000 0.869 405 R HN 0.768 nan 8.270 nan 0.000 0.462 406 T N -1.329 113.311 114.554 0.143 0.000 2.887 406 T HA 0.557 4.907 4.350 0.000 0.000 0.292 406 T C -1.346 173.537 174.700 0.306 0.000 1.087 406 T CA -1.073 61.149 62.100 0.202 0.000 1.009 406 T CB 2.793 71.812 68.868 0.252 0.000 1.203 406 T HN 0.105 nan 8.240 nan 0.000 0.518 407 K N 0.699 121.196 120.400 0.161 0.000 2.562 407 K HA 0.384 4.704 4.320 0.000 0.000 0.267 407 K C -1.020 175.081 176.600 -0.832 0.000 0.938 407 K CA -1.072 55.052 56.287 -0.271 0.000 0.840 407 K CB 1.782 34.179 32.500 -0.171 0.000 1.390 407 K HN 0.643 nan 8.250 nan 0.000 0.428 408 Q N 1.480 120.330 119.800 -1.582 0.000 2.300 408 Q HA -0.077 4.263 4.340 0.000 0.000 0.280 408 Q C 0.330 176.101 176.000 -0.381 0.000 1.033 408 Q CA 2.036 57.194 55.803 -1.075 0.000 0.903 408 Q CB -0.153 28.106 28.738 -0.797 0.000 1.195 408 Q HN 0.985 nan 8.270 nan 0.000 0.386 409 H N 1.259 120.204 119.070 -0.208 0.000 2.731 409 H HA -0.218 4.338 4.556 0.000 0.000 0.305 409 H C 1.001 176.249 175.328 -0.134 0.000 1.132 409 H CA 1.244 57.232 56.048 -0.100 0.000 1.148 409 H CB -2.455 27.285 29.762 -0.036 0.000 1.379 409 H HN 1.554 nan 8.280 nan 0.000 0.398 410 G N -1.130 107.570 108.800 -0.167 0.000 2.395 410 G HA2 -0.168 3.792 3.960 0.000 0.000 0.300 410 G HA3 -0.168 3.792 3.960 0.000 0.000 0.300 410 G C 0.506 175.278 174.900 -0.214 0.000 0.998 410 G CA 1.537 46.544 45.100 -0.156 0.000 1.046 410 G HN 1.368 nan 8.290 nan 0.000 0.513 411 Q N -2.093 117.524 119.800 -0.304 0.000 2.439 411 Q HA 0.217 4.557 4.340 0.000 0.000 0.193 411 Q C -0.172 175.471 176.000 -0.595 0.000 0.724 411 Q CA -0.045 55.470 55.803 -0.482 0.000 0.919 411 Q CB 0.802 29.159 28.738 -0.635 0.000 1.289 411 Q HN 0.418 nan 8.270 nan 0.000 0.440 412 F N 1.107 120.911 119.950 -0.243 0.000 2.444 412 F HA 0.266 4.793 4.527 0.000 0.000 0.342 412 F C 0.975 176.648 175.800 -0.212 0.000 1.121 412 F CA -0.368 57.510 58.000 -0.205 0.000 0.997 412 F CB 1.986 40.870 39.000 -0.193 0.000 1.130 412 F HN 0.018 nan 8.300 nan 0.000 0.454 413 S N 1.780 117.539 115.700 0.098 0.000 2.502 413 S HA 0.231 4.702 4.470 0.000 0.000 0.215 413 S C -0.184 174.519 174.600 0.172 0.000 1.009 413 S CA -0.157 58.141 58.200 0.164 0.000 0.908 413 S CB 0.332 63.617 63.200 0.141 0.000 0.801 413 S HN 0.398 nan 8.310 nan 0.000 0.505 414 L N 1.963 123.255 121.223 0.116 0.000 2.342 414 L HA 0.815 5.155 4.340 0.000 0.000 0.276 414 L C -1.007 175.853 176.870 -0.016 0.000 0.997 414 L CA -0.915 53.950 54.840 0.041 0.000 0.838 414 L CB 1.156 43.242 42.059 0.045 0.000 1.224 414 L HN 0.158 nan 8.230 nan 0.000 0.416 415 A N 5.317 128.104 122.820 -0.055 0.000 2.410 415 A HA 0.707 5.028 4.320 0.000 0.000 0.289 415 A C -1.329 176.174 177.584 -0.134 0.000 1.200 415 A CA -0.469 51.488 52.037 -0.134 0.000 0.751 415 A CB 1.104 20.023 19.000 -0.136 0.000 1.161 415 A HN 0.429 nan 8.150 nan 0.000 0.459 416 V N 3.702 123.531 119.914 -0.143 0.000 2.275 416 V HA 0.352 4.472 4.120 0.000 0.000 0.272 416 V C -0.380 175.648 176.094 -0.109 0.000 1.028 416 V CA -0.405 61.818 62.300 -0.128 0.000 0.810 416 V CB 0.968 32.726 31.823 -0.109 0.000 1.043 416 V HN 0.582 nan 8.190 nan 0.000 0.453 417 V N 3.303 123.164 119.914 -0.087 0.000 2.378 417 V HA 0.454 4.574 4.120 0.000 0.000 0.288 417 V C 0.484 176.560 176.094 -0.029 0.000 1.016 417 V CA -0.415 61.842 62.300 -0.071 0.000 0.840 417 V CB 1.357 33.133 31.823 -0.077 0.000 0.994 417 V HN 0.996 nan 8.190 nan 0.000 0.431 418 S N 4.092 119.778 115.700 -0.023 0.000 3.884 418 S HA -0.120 4.350 4.470 0.000 0.000 0.374 418 S C -0.227 174.385 174.600 0.019 0.000 0.971 418 S CA 0.294 58.493 58.200 -0.000 0.000 1.152 418 S CB -1.327 61.876 63.200 0.005 0.000 0.877 418 S HN 0.573 nan 8.310 nan 0.000 0.491 419 L N 0.636 121.870 121.223 0.017 0.000 2.331 419 L HA 0.526 4.866 4.340 0.000 0.000 0.268 419 L C 1.486 178.389 176.870 0.055 0.000 1.015 419 L CA -0.882 53.984 54.840 0.044 0.000 0.807 419 L CB 0.515 42.581 42.059 0.012 0.000 1.293 419 L HN 0.086 nan 8.230 nan 0.000 0.451 420 N N 0.772 119.525 118.700 0.087 0.000 2.412 420 N HA 0.079 4.819 4.740 0.000 0.000 0.184 420 N C 0.382 175.952 175.510 0.100 0.000 1.101 420 N CA -0.076 53.023 53.050 0.082 0.000 0.881 420 N CB -0.042 38.490 38.487 0.075 0.000 0.969 420 N HN 0.515 nan 8.380 nan 0.000 0.459 421 I N -1.170 119.470 120.570 0.116 0.000 3.045 421 I HA -0.028 4.142 4.170 0.000 0.000 0.288 421 I C 0.775 176.964 176.117 0.121 0.000 1.238 421 I CA 0.276 61.652 61.300 0.128 0.000 1.396 421 I CB 0.548 38.603 38.000 0.091 0.000 1.355 421 I HN -0.169 nan 8.210 nan 0.000 0.601 422 T N 1.171 115.811 114.554 0.145 0.000 3.018 422 T HA 0.129 4.479 4.350 0.000 0.000 0.246 422 T C 0.690 175.550 174.700 0.267 0.000 1.026 422 T CA 0.436 62.649 62.100 0.188 0.000 1.081 422 T CB -0.127 68.857 68.868 0.193 0.000 0.970 422 T HN 0.864 nan 8.240 nan 0.000 0.475 423 S N -0.320 115.484 115.700 0.173 0.000 2.632 423 S HA 0.766 5.236 4.470 0.000 0.000 0.289 423 S C 1.409 176.083 174.600 0.123 0.000 1.115 423 S CA -0.379 57.898 58.200 0.129 0.000 0.889 423 S CB 1.121 64.251 63.200 -0.116 0.000 1.116 423 S HN 0.189 nan 8.310 nan 0.000 0.486 424 L N 1.063 122.392 121.223 0.176 0.000 2.044 424 L HA 0.547 4.887 4.340 0.000 0.000 0.205 424 L C 2.257 179.182 176.870 0.092 0.000 1.075 424 L CA 1.655 56.599 54.840 0.174 0.000 0.747 424 L CB -2.440 39.853 42.059 0.389 0.000 0.903 424 L HN 2.263 nan 8.230 nan 0.000 0.435 425 G N -0.858 108.017 108.800 0.124 0.000 2.160 425 G HA2 -0.199 3.761 3.960 0.000 0.000 0.251 425 G HA3 -0.199 3.761 3.960 0.000 0.000 0.251 425 G C 0.408 175.214 174.900 -0.156 0.000 1.008 425 G CA 0.401 45.513 45.100 0.020 0.000 0.724 425 G HN 0.783 nan 8.290 nan 0.000 0.514 426 L N 0.824 121.777 121.223 -0.450 0.000 2.888 426 L HA 0.217 4.557 4.340 0.000 0.000 0.237 426 L C 2.456 178.682 176.870 -1.074 0.000 1.288 426 L CA 0.095 54.487 54.840 -0.747 0.000 1.110 426 L CB -0.194 41.330 42.059 -0.892 0.000 1.441 426 L HN 0.453 nan 8.230 nan 0.000 0.474 427 R N -1.686 118.383 120.500 -0.718 0.000 2.261 427 R HA -0.125 4.215 4.340 0.000 0.000 0.236 427 R C 1.323 177.429 176.300 -0.323 0.000 1.141 427 R CA 1.355 57.134 56.100 -0.535 0.000 1.001 427 R CB -0.556 29.674 30.300 -0.118 0.000 0.866 427 R HN 0.228 nan 8.270 nan 0.000 0.468 428 S N 0.580 116.105 115.700 -0.291 0.000 2.558 428 S HA 0.097 4.568 4.470 0.000 0.000 0.217 428 S C 0.346 174.852 174.600 -0.156 0.000 0.975 428 S CA -0.463 57.642 58.200 -0.158 0.000 0.912 428 S CB 0.017 63.158 63.200 -0.099 0.000 0.776 428 S HN 0.159 nan 8.310 nan 0.000 0.526 429 L N 2.620 123.669 121.223 -0.289 0.000 2.418 429 L HA 0.417 4.757 4.340 0.000 0.000 0.274 429 L C 0.665 177.512 176.870 -0.038 0.000 1.135 429 L CA 0.615 55.339 54.840 -0.194 0.000 0.870 429 L CB 0.225 42.086 42.059 -0.330 0.000 1.154 429 L HN 0.041 nan 8.230 nan 0.000 0.462 430 K N 3.920 124.330 120.400 0.018 0.000 2.554 430 K HA 0.325 4.645 4.320 0.000 0.000 0.211 430 K C 0.187 176.827 176.600 0.066 0.000 1.226 430 K CA 0.394 56.714 56.287 0.056 0.000 1.025 430 K CB 0.098 32.620 32.500 0.036 0.000 1.021 430 K HN 0.708 nan 8.250 nan 0.000 0.600 431 E N 0.277 120.522 120.200 0.074 0.000 2.349 431 E HA 0.426 4.776 4.350 0.000 0.000 0.290 431 E C -1.707 174.968 176.600 0.125 0.000 0.901 431 E CA -0.489 55.970 56.400 0.098 0.000 0.800 431 E CB 1.284 31.031 29.700 0.079 0.000 1.303 431 E HN 0.249 nan 8.360 nan 0.000 0.397 432 I N 4.717 125.400 120.570 0.188 0.000 2.361 432 I HA 0.116 4.286 4.170 0.000 0.000 0.282 432 I C 1.141 177.398 176.117 0.234 0.000 1.075 432 I CA -0.268 61.166 61.300 0.222 0.000 1.205 432 I CB 1.149 39.340 38.000 0.318 0.000 1.406 432 I HN 0.527 nan 8.210 nan 0.000 0.481 433 S N 2.163 117.954 115.700 0.152 0.000 2.555 433 S HA 0.056 4.526 4.470 0.000 0.000 0.230 433 S C 0.495 175.153 174.600 0.097 0.000 0.978 433 S CA 0.184 58.459 58.200 0.125 0.000 0.934 433 S CB 0.003 63.255 63.200 0.087 0.000 0.766 433 S HN 0.676 nan 8.310 nan 0.000 0.533 434 D N -1.218 119.238 120.400 0.092 0.000 2.694 434 D HA 0.471 5.111 4.640 0.000 0.000 0.260 434 D C -0.120 176.186 176.300 0.011 0.000 1.250 434 D CA 0.666 54.683 54.000 0.029 0.000 0.763 434 D CB 1.588 42.398 40.800 0.017 0.000 1.311 434 D HN 0.408 nan 8.370 nan 0.000 0.420 435 G N 1.482 110.239 108.800 -0.072 0.000 2.795 435 G HA2 -0.112 3.848 3.960 0.000 0.000 0.664 435 G HA3 -0.112 3.848 3.960 0.000 0.000 0.664 435 G C -0.937 173.883 174.900 -0.133 0.000 1.381 435 G CA -0.431 44.602 45.100 -0.111 0.000 0.853 435 G HN 0.489 nan 8.290 nan 0.000 0.545 436 D N -1.161 119.143 120.400 -0.160 0.000 2.332 436 D HA 0.586 5.226 4.640 0.000 0.000 0.252 436 D C 0.308 176.733 176.300 0.209 0.000 1.050 436 D CA -0.256 53.695 54.000 -0.082 0.000 0.970 436 D CB 1.784 42.403 40.800 -0.302 0.000 1.141 436 D HN 0.436 nan 8.370 nan 0.000 0.485 437 V N 1.991 122.008 119.914 0.172 0.000 2.394 437 V HA 0.396 4.516 4.120 0.000 0.000 0.282 437 V C 0.152 176.214 176.094 -0.053 0.000 1.031 437 V CA -0.705 61.605 62.300 0.016 0.000 0.881 437 V CB 1.439 33.072 31.823 -0.316 0.000 0.982 437 V HN 0.383 nan 8.190 nan 0.000 0.451 438 I N 6.017 126.443 120.570 -0.239 0.000 2.465 438 I HA 0.555 4.725 4.170 0.000 0.000 0.291 438 I C -0.636 175.303 176.117 -0.296 0.000 1.014 438 I CA -0.602 60.428 61.300 -0.450 0.000 1.093 438 I CB 1.419 38.779 38.000 -1.067 0.000 1.267 438 I HN 0.574 nan 8.210 nan 0.000 0.431 439 I N 6.882 127.321 120.570 -0.219 0.000 2.925 439 I HA 0.160 4.330 4.170 0.000 0.000 0.296 439 I C 0.097 176.152 176.117 -0.103 0.000 1.413 439 I CA -0.207 61.016 61.300 -0.129 0.000 0.932 439 I CB 0.895 38.865 38.000 -0.051 0.000 1.873 439 I HN 0.495 nan 8.210 nan 0.000 0.619 440 S N 2.463 118.082 115.700 -0.134 0.000 2.548 440 S HA 0.490 4.960 4.470 0.000 0.000 0.277 440 S C 1.156 175.719 174.600 -0.062 0.000 1.315 440 S CA 0.694 58.832 58.200 -0.102 0.000 1.050 440 S CB 0.996 64.118 63.200 -0.129 0.000 0.918 440 S HN 0.962 nan 8.310 nan 0.000 0.497 441 G N 4.062 112.838 108.800 -0.040 0.000 2.314 441 G HA2 -0.205 3.755 3.960 0.000 0.000 0.292 441 G HA3 -0.205 3.755 3.960 0.000 0.000 0.292 441 G C -0.246 174.648 174.900 -0.010 0.000 1.059 441 G CA -0.018 45.068 45.100 -0.023 0.000 0.982 441 G HN 0.818 nan 8.290 nan 0.000 0.505 442 N N 0.476 119.175 118.700 -0.002 0.000 3.091 442 N HA 0.399 5.139 4.740 0.000 0.000 0.255 442 N C 1.678 177.202 175.510 0.022 0.000 1.204 442 N CA 0.480 53.538 53.050 0.013 0.000 0.990 442 N CB 1.013 39.511 38.487 0.019 0.000 1.260 442 N HN 0.686 nan 8.380 nan 0.000 0.502 443 K N 1.643 122.054 120.400 0.018 0.000 2.159 443 K HA -0.251 4.069 4.320 0.000 0.000 0.217 443 K C 1.176 177.789 176.600 0.022 0.000 1.048 443 K CA 1.995 58.292 56.287 0.017 0.000 0.941 443 K CB -0.631 31.880 32.500 0.017 0.000 0.738 443 K HN 0.483 nan 8.250 nan 0.000 0.469 444 N N -0.642 118.079 118.700 0.035 0.000 2.187 444 N HA 0.137 4.877 4.740 0.000 0.000 0.212 444 N C -0.160 175.388 175.510 0.064 0.000 1.152 444 N CA -0.225 52.852 53.050 0.044 0.000 0.872 444 N CB 0.395 38.914 38.487 0.054 0.000 1.025 444 N HN 0.431 nan 8.380 nan 0.000 0.514 445 L N 1.431 122.694 121.223 0.067 0.000 2.313 445 L HA 0.264 4.604 4.340 0.000 0.000 0.282 445 L C -0.046 176.879 176.870 0.092 0.000 1.092 445 L CA -0.218 54.685 54.840 0.104 0.000 0.831 445 L CB 0.180 42.296 42.059 0.095 0.000 1.159 445 L HN -0.023 nan 8.230 nan 0.000 0.442 446 C N 2.948 122.331 119.300 0.139 0.000 2.768 446 C HA 0.429 4.889 4.460 0.000 0.000 0.411 446 C C 0.217 175.313 174.990 0.175 0.000 1.793 446 C CA -0.303 58.695 59.018 -0.034 0.000 1.747 446 C CB 0.704 28.179 27.740 -0.442 0.000 2.128 446 C HN 0.937 nan 8.230 nan 0.000 0.472 447 Y N -1.211 119.090 120.300 0.003 0.000 4.144 447 Y HA -0.321 4.229 4.550 0.000 0.000 0.216 447 Y C 1.460 177.327 175.900 -0.056 0.000 1.115 447 Y CA 0.310 58.387 58.100 -0.037 0.000 1.729 447 Y CB -2.014 36.425 38.460 -0.036 0.000 1.553 447 Y HN 0.689 nan 8.280 nan 0.000 0.633 448 A N 0.663 123.556 122.820 0.122 0.000 1.835 448 A HA -0.182 4.138 4.320 0.000 0.000 0.215 448 A C 1.580 179.260 177.584 0.159 0.000 1.199 448 A CA 1.737 53.870 52.037 0.159 0.000 0.615 448 A CB -0.543 18.540 19.000 0.139 0.000 0.838 448 A HN 0.643 nan 8.150 nan 0.000 0.444 449 N N -1.038 117.727 118.700 0.109 0.000 2.292 449 N HA 0.227 4.967 4.740 0.000 0.000 0.278 449 N C 0.810 176.267 175.510 -0.088 0.000 1.289 449 N CA 1.543 54.636 53.050 0.071 0.000 0.934 449 N CB -0.775 37.752 38.487 0.066 0.000 1.069 449 N HN 0.925 nan 8.380 nan 0.000 0.513 450 T N -5.419 109.072 114.554 -0.106 0.000 7.679 450 T HA -0.234 4.116 4.350 0.000 0.000 0.300 450 T C -0.045 174.467 174.700 -0.313 0.000 2.098 450 T CA 1.206 63.208 62.100 -0.164 0.000 3.313 450 T CB -2.535 66.258 68.868 -0.124 0.000 1.898 450 T HN 0.568 nan 8.240 nan 0.000 1.144 451 I N 1.491 121.763 120.570 -0.495 0.000 2.304 451 I HA 0.443 4.613 4.170 0.000 0.000 0.291 451 I C 0.626 176.382 176.117 -0.602 0.000 1.018 451 I CA -0.795 60.023 61.300 -0.804 0.000 1.260 451 I CB 0.948 37.989 38.000 -1.598 0.000 1.390 451 I HN 0.069 nan 8.210 nan 0.000 0.475 452 N N 6.016 124.484 118.700 -0.386 0.000 2.498 452 N HA 0.015 4.755 4.740 0.000 0.000 0.277 452 N C 0.529 175.889 175.510 -0.250 0.000 1.208 452 N CA 0.046 52.969 53.050 -0.212 0.000 1.029 452 N CB 0.045 38.455 38.487 -0.129 0.000 1.403 452 N HN 0.546 nan 8.380 nan 0.000 0.500 453 W N 2.006 123.155 121.300 -0.252 0.000 2.350 453 W HA -0.124 4.536 4.660 0.000 0.000 0.289 453 W C 1.717 177.783 176.519 -0.754 0.000 1.215 453 W CA 0.218 57.279 57.345 -0.473 0.000 1.236 453 W CB 0.136 29.336 29.460 -0.433 0.000 1.130 453 W HN 0.376 nan 8.180 nan 0.000 0.541 454 K N 0.770 121.086 120.400 -0.140 0.000 2.589 454 K HA -0.132 4.188 4.320 0.000 0.000 0.195 454 K C 1.954 178.545 176.600 -0.014 0.000 1.040 454 K CA 1.553 57.849 56.287 0.014 0.000 0.950 454 K CB -0.757 31.824 32.500 0.135 0.000 0.781 454 K HN 0.393 nan 8.250 nan 0.000 0.486 455 K N 0.598 120.939 120.400 -0.099 0.000 2.211 455 K HA 0.048 4.368 4.320 0.000 0.000 0.201 455 K C 2.058 178.645 176.600 -0.022 0.000 1.052 455 K CA 0.508 56.767 56.287 -0.047 0.000 0.973 455 K CB -0.378 32.080 32.500 -0.070 0.000 0.766 455 K HN 0.014 nan 8.250 nan 0.000 0.466 456 L N -0.241 120.928 121.223 -0.089 0.000 2.418 456 L HA 0.296 4.636 4.340 0.000 0.000 0.218 456 L C 0.729 177.688 176.870 0.149 0.000 1.125 456 L CA 0.101 54.950 54.840 0.015 0.000 0.835 456 L CB -0.235 41.861 42.059 0.062 0.000 0.953 456 L HN 0.310 nan 8.230 nan 0.000 0.454 457 F N -0.880 119.153 119.950 0.137 0.000 2.410 457 F HA 0.320 4.847 4.527 0.000 0.000 0.334 457 F C 1.483 177.324 175.800 0.068 0.000 1.134 457 F CA -0.408 57.651 58.000 0.099 0.000 1.227 457 F CB 1.020 40.077 39.000 0.093 0.000 1.194 457 F HN -0.090 nan 8.300 nan 0.000 0.571 458 G N 0.545 109.502 108.800 0.261 0.000 3.062 458 G HA2 0.148 4.108 3.960 0.000 0.000 0.228 458 G HA3 0.148 4.108 3.960 0.000 0.000 0.228 458 G C -0.074 174.875 174.900 0.082 0.000 1.094 458 G CA 0.194 45.377 45.100 0.138 0.000 0.782 458 G HN 0.561 nan 8.290 nan 0.000 0.541 459 T N -1.256 113.330 114.554 0.053 0.000 2.896 459 T HA 0.422 4.772 4.350 0.000 0.000 0.297 459 T C 1.259 175.942 174.700 -0.030 0.000 1.108 459 T CA -0.158 61.938 62.100 -0.006 0.000 1.004 459 T CB 1.700 70.538 68.868 -0.048 0.000 1.159 459 T HN -0.102 nan 8.240 nan 0.000 0.499 460 S N 1.595 117.279 115.700 -0.025 0.000 2.399 460 S HA -0.024 4.446 4.470 0.000 0.000 0.231 460 S C 2.114 176.659 174.600 -0.091 0.000 1.022 460 S CA 1.469 59.650 58.200 -0.031 0.000 0.983 460 S CB -0.454 62.734 63.200 -0.019 0.000 0.803 460 S HN 0.870 nan 8.310 nan 0.000 0.480 461 G N 0.605 109.331 108.800 -0.122 0.000 2.559 461 G HA2 -0.078 3.882 3.960 0.000 0.000 0.216 461 G HA3 -0.078 3.882 3.960 0.000 0.000 0.216 461 G C 0.404 175.152 174.900 -0.253 0.000 1.126 461 G CA -0.041 44.966 45.100 -0.156 0.000 0.778 461 G HN 0.438 nan 8.290 nan 0.000 0.543 462 Q N 0.896 120.458 119.800 -0.398 0.000 2.281 462 Q HA 0.230 4.570 4.340 0.000 0.000 0.267 462 Q C -0.179 175.422 176.000 -0.665 0.000 1.053 462 Q CA 0.426 55.778 55.803 -0.752 0.000 0.905 462 Q CB 0.600 28.438 28.738 -1.499 0.000 1.195 462 Q HN 0.231 nan 8.270 nan 0.000 0.398 463 K N 1.816 121.969 120.400 -0.411 0.000 2.138 463 K HA 0.396 4.717 4.320 0.000 0.000 0.263 463 K C -0.374 176.188 176.600 -0.063 0.000 0.965 463 K CA -0.533 55.648 56.287 -0.176 0.000 0.868 463 K CB 1.828 34.251 32.500 -0.128 0.000 1.083 463 K HN 0.338 nan 8.250 nan 0.000 0.443 464 T N 1.841 116.404 114.554 0.015 0.000 2.859 464 T HA 0.229 4.579 4.350 0.000 0.000 0.281 464 T C -0.642 174.034 174.700 -0.039 0.000 1.005 464 T CA -0.528 61.546 62.100 -0.043 0.000 1.025 464 T CB 0.553 69.359 68.868 -0.103 0.000 0.977 464 T HN 0.290 nan 8.240 nan 0.000 0.458 465 K N 5.027 125.381 120.400 -0.078 0.000 2.920 465 K HA 0.307 4.627 4.320 0.000 0.000 0.175 465 K C -1.203 175.330 176.600 -0.113 0.000 1.099 465 K CA -0.400 55.856 56.287 -0.053 0.000 0.939 465 K CB 0.239 32.749 32.500 0.017 0.000 1.148 465 K HN 0.504 nan 8.250 nan 0.000 0.613 466 I N 4.702 125.218 120.570 -0.090 0.000 2.325 466 I HA 0.369 4.539 4.170 0.000 0.000 0.291 466 I C 0.243 176.339 176.117 -0.035 0.000 1.019 466 I CA -0.313 60.950 61.300 -0.062 0.000 1.302 466 I CB 0.678 38.669 38.000 -0.015 0.000 1.401 466 I HN 0.322 nan 8.210 nan 0.000 0.485 467 I N 1.219 121.765 120.570 -0.041 0.000 3.004 467 I HA 0.541 4.711 4.170 0.000 0.000 0.305 467 I C 0.249 176.350 176.117 -0.026 0.000 1.312 467 I CA -0.942 60.340 61.300 -0.030 0.000 0.992 467 I CB 2.200 40.178 38.000 -0.036 0.000 1.282 467 I HN 0.371 nan 8.210 nan 0.000 0.449 468 S N 1.298 116.987 115.700 -0.018 0.000 3.490 468 S HA -0.147 4.323 4.470 0.000 0.000 0.301 468 S C -0.090 174.506 174.600 -0.008 0.000 1.233 468 S CA 0.970 59.161 58.200 -0.015 0.000 0.914 468 S CB -1.968 61.219 63.200 -0.021 0.000 1.047 468 S HN 0.865 nan 8.310 nan 0.000 0.602 469 N N 0.805 119.503 118.700 -0.003 0.000 2.563 469 N HA 0.584 5.325 4.740 0.000 0.000 0.288 469 N C 0.493 176.005 175.510 0.003 0.000 1.246 469 N CA -0.308 52.746 53.050 0.006 0.000 0.946 469 N CB 0.360 38.858 38.487 0.019 0.000 1.213 469 N HN 0.336 nan 8.380 nan 0.000 0.578 470 R N 0.657 121.160 120.500 0.005 0.000 2.816 470 R HA 0.210 4.550 4.340 0.000 0.000 0.344 470 R C 1.033 177.319 176.300 -0.022 0.000 1.065 470 R CA 0.377 56.472 56.100 -0.008 0.000 0.995 470 R CB -1.950 28.345 30.300 -0.008 0.000 0.984 470 R HN 0.668 nan 8.270 nan 0.000 0.435 471 G N 0.710 109.499 108.800 -0.019 0.000 2.349 471 G HA2 0.259 4.219 3.960 0.000 0.000 0.232 471 G HA3 0.259 4.219 3.960 0.000 0.000 0.232 471 G C 1.485 176.362 174.900 -0.038 0.000 1.240 471 G CA 0.410 45.496 45.100 -0.023 0.000 0.870 471 G HN 1.173 nan 8.290 nan 0.000 0.528 472 E N 2.191 122.369 120.200 -0.037 0.000 2.164 472 E HA -0.374 3.976 4.350 0.000 0.000 0.206 472 E C 2.219 178.785 176.600 -0.056 0.000 1.032 472 E CA 2.241 58.611 56.400 -0.051 0.000 0.832 472 E CB -0.928 28.750 29.700 -0.036 0.000 0.742 472 E HN 0.852 nan 8.360 nan 0.000 0.460 473 N N 0.368 119.044 118.700 -0.041 0.000 2.005 473 N HA -0.216 4.524 4.740 0.000 0.000 0.199 473 N C 2.356 177.839 175.510 -0.045 0.000 1.054 473 N CA 2.899 55.927 53.050 -0.037 0.000 0.864 473 N CB -1.143 37.329 38.487 -0.026 0.000 1.063 473 N HN 0.703 nan 8.380 nan 0.000 0.428 474 S N 0.520 116.194 115.700 -0.043 0.000 2.440 474 S HA -0.049 4.421 4.470 0.000 0.000 0.238 474 S C 2.518 177.079 174.600 -0.065 0.000 1.010 474 S CA 1.586 59.760 58.200 -0.043 0.000 0.972 474 S CB -0.798 62.383 63.200 -0.033 0.000 0.774 474 S HN 0.616 nan 8.310 nan 0.000 0.501 475 C N 0.537 119.778 119.300 -0.098 0.000 2.500 475 C HA 0.248 4.708 4.460 0.000 0.000 0.279 475 C C 3.260 178.176 174.990 -0.124 0.000 1.288 475 C CA 0.874 59.797 59.018 -0.159 0.000 1.710 475 C CB -0.937 26.656 27.740 -0.245 0.000 2.052 475 C HN 0.746 nan 8.230 nan 0.000 0.488 476 K N 1.573 121.916 120.400 -0.094 0.000 2.001 476 K HA -0.094 4.226 4.320 0.000 0.000 0.214 476 K C 2.255 178.826 176.600 -0.049 0.000 1.050 476 K CA 2.425 58.672 56.287 -0.066 0.000 0.934 476 K CB -1.479 30.990 32.500 -0.052 0.000 0.718 476 K HN 0.640 nan 8.250 nan 0.000 0.443 477 A N 0.704 123.499 122.820 -0.042 0.000 1.851 477 A HA -0.128 4.192 4.320 0.000 0.000 0.216 477 A C 2.612 180.181 177.584 -0.025 0.000 1.195 477 A CA 2.671 54.690 52.037 -0.029 0.000 0.622 477 A CB -1.155 17.830 19.000 -0.024 0.000 0.831 477 A HN 0.535 nan 8.150 nan 0.000 0.444 478 T N -0.581 113.956 114.554 -0.029 0.000 3.098 478 T HA 0.273 4.623 4.350 0.000 0.000 0.266 478 T C 1.384 176.078 174.700 -0.010 0.000 1.145 478 T CA 1.355 63.445 62.100 -0.016 0.000 1.092 478 T CB -0.453 68.406 68.868 -0.016 0.000 0.908 478 T HN 1.610 nan 8.240 nan 0.000 0.526 479 G N 1.673 110.458 108.800 -0.024 0.000 2.153 479 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 479 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 479 G C 0.250 175.149 174.900 -0.001 0.000 0.994 479 G CA -0.081 45.012 45.100 -0.012 0.000 0.698 479 G HN 0.550 nan 8.290 nan 0.000 0.521 480 Q N 0.216 119.983 119.800 -0.055 0.000 2.903 480 Q HA 0.349 4.689 4.340 0.000 0.000 0.295 480 Q C 0.736 176.504 176.000 -0.385 0.000 1.157 480 Q CA 0.241 55.971 55.803 -0.122 0.000 0.930 480 Q CB 0.140 28.762 28.738 -0.193 0.000 1.571 480 Q HN 0.554 nan 8.270 nan 0.000 0.440 481 V N -1.685 118.167 119.914 -0.103 0.000 3.240 481 V HA 0.311 4.431 4.120 0.000 0.000 0.306 481 V C 0.582 176.777 176.094 0.168 0.000 1.227 481 V CA -1.232 61.019 62.300 -0.082 0.000 1.047 481 V CB 1.115 32.900 31.823 -0.063 0.000 1.203 481 V HN 0.290 nan 8.190 nan 0.000 0.471 482 C N 1.088 120.468 119.300 0.133 0.000 2.611 482 C HA 0.171 4.632 4.460 0.000 0.000 0.416 482 C C 0.855 175.928 174.990 0.138 0.000 1.366 482 C CA 0.169 59.279 59.018 0.155 0.000 1.761 482 C CB -1.769 26.008 27.740 0.063 0.000 2.619 482 C HN 0.925 nan 8.230 nan 0.000 0.606 483 H N 1.570 120.682 119.070 0.069 0.000 2.913 483 H HA 0.267 4.823 4.556 0.000 0.000 0.365 483 H C 0.998 176.340 175.328 0.023 0.000 1.155 483 H CA 0.928 57.002 56.048 0.043 0.000 1.417 483 H CB 0.736 30.515 29.762 0.030 0.000 1.386 483 H HN 0.736 nan 8.280 nan 0.000 0.614 484 A N 4.540 127.029 122.820 -0.551 0.000 1.898 484 A HA -0.093 4.227 4.320 0.000 0.000 0.216 484 A C 2.769 180.298 177.584 -0.091 0.000 1.181 484 A CA 1.846 53.711 52.037 -0.286 0.000 0.620 484 A CB -1.376 17.430 19.000 -0.323 0.000 0.819 484 A HN 0.775 nan 8.150 nan 0.000 0.442 485 L N -1.098 120.159 121.223 0.057 0.000 2.551 485 L HA -0.011 4.329 4.340 0.000 0.000 0.230 485 L C 1.723 178.660 176.870 0.112 0.000 1.163 485 L CA 1.333 56.274 54.840 0.168 0.000 0.826 485 L CB -2.538 39.701 42.059 0.300 0.000 0.943 485 L HN 0.554 nan 8.230 nan 0.000 0.452 486 C N 0.249 119.610 119.300 0.101 0.000 2.775 486 C HA 0.414 4.874 4.460 0.000 0.000 0.391 486 C C 1.673 176.674 174.990 0.019 0.000 1.295 486 C CA -0.022 59.028 59.018 0.054 0.000 2.119 486 C CB 0.488 28.253 27.740 0.041 0.000 2.705 486 C HN 0.844 nan 8.230 nan 0.000 0.710 487 S N 2.573 118.275 115.700 0.004 0.000 2.730 487 S HA 0.420 4.890 4.470 0.000 0.000 0.284 487 S C -1.657 172.928 174.600 -0.026 0.000 1.153 487 S CA -0.793 57.401 58.200 -0.011 0.000 0.995 487 S CB 0.636 63.829 63.200 -0.013 0.000 1.058 487 S HN 0.689 nan 8.310 nan 0.000 0.552 488 P HA 0.027 nan 4.420 nan 0.000 0.229 488 P C 1.243 178.502 177.300 -0.069 0.000 1.150 488 P CA 1.443 64.516 63.100 -0.044 0.000 0.765 488 P CB -0.623 31.055 31.700 -0.036 0.000 0.783 489 E N 0.707 120.864 120.200 -0.072 0.000 2.153 489 E HA 0.159 4.509 4.350 0.000 0.000 0.194 489 E C 1.269 177.765 176.600 -0.173 0.000 0.988 489 E CA 1.303 57.640 56.400 -0.106 0.000 0.811 489 E CB -1.021 28.632 29.700 -0.079 0.000 0.746 489 E HN 0.491 nan 8.360 nan 0.000 0.466 490 G N -2.654 106.054 108.800 -0.154 0.000 2.373 490 G HA2 0.107 4.067 3.960 0.000 0.000 0.634 490 G HA3 0.107 4.067 3.960 0.000 0.000 0.634 490 G C -0.351 174.412 174.900 -0.228 0.000 1.267 490 G CA -0.427 44.550 45.100 -0.206 0.000 1.008 490 G HN 0.906 nan 8.290 nan 0.000 0.497 491 C N -1.382 117.752 119.300 -0.277 0.000 2.614 491 C HA 0.737 5.197 4.460 0.000 0.000 0.320 491 C C 0.374 175.115 174.990 -0.415 0.000 1.200 491 C CA -0.212 58.677 59.018 -0.214 0.000 1.700 491 C CB 1.417 29.169 27.740 0.019 0.000 2.275 491 C HN 0.696 nan 8.230 nan 0.000 0.492 492 W N 1.763 122.980 121.300 -0.139 0.000 2.966 492 W HA 0.481 5.141 4.660 -0.000 0.000 0.406 492 W C 0.975 177.328 176.519 -0.278 0.000 1.027 492 W CA 0.408 57.658 57.345 -0.157 0.000 1.930 492 W CB 0.421 29.804 29.460 -0.128 0.000 1.144 492 W HN 1.128 nan 8.180 nan 0.000 0.626 493 G N 0.011 108.584 108.800 -0.378 0.000 2.368 493 G HA2 -0.058 3.903 3.960 0.000 0.000 0.302 493 G HA3 -0.058 3.903 3.960 0.000 0.000 0.302 493 G C -2.478 171.966 174.900 -0.759 0.000 1.329 493 G CA -0.686 43.830 45.100 -0.973 0.000 0.935 493 G HN -0.336 nan 8.290 nan 0.000 0.590 494 P HA 0.213 nan 4.420 nan 0.000 0.222 494 P C 0.993 178.295 177.300 0.002 0.000 1.153 494 P CA 1.867 64.950 63.100 -0.029 0.000 0.798 494 P CB -0.169 31.617 31.700 0.144 0.000 0.796 495 E N 2.145 122.289 120.200 -0.093 0.000 2.418 495 E HA 0.027 4.377 4.350 0.000 0.000 0.261 495 E C -1.464 175.001 176.600 -0.225 0.000 1.070 495 E CA -1.134 55.181 56.400 -0.142 0.000 0.931 495 E CB -1.350 28.286 29.700 -0.106 0.000 0.954 495 E HN 0.227 nan 8.360 nan 0.000 0.439 496 P HA -0.186 nan 4.420 nan 0.000 0.220 496 P C 0.650 177.866 177.300 -0.140 0.000 1.148 496 P CA 1.275 64.109 63.100 -0.443 0.000 0.803 496 P CB 0.143 31.556 31.700 -0.478 0.000 0.782 497 R N -0.882 119.556 120.500 -0.102 0.000 2.568 497 R HA 0.231 4.571 4.340 0.000 0.000 0.288 497 R C 0.449 176.750 176.300 0.002 0.000 1.077 497 R CA 0.169 56.246 56.100 -0.038 0.000 1.102 497 R CB -1.106 29.173 30.300 -0.036 0.000 1.278 497 R HN -0.058 nan 8.270 nan 0.000 0.560 498 D N -0.124 120.283 120.400 0.011 0.000 2.369 498 D HA 0.094 4.734 4.640 0.000 0.000 0.211 498 D C -0.364 176.000 176.300 0.106 0.000 1.077 498 D CA -0.197 53.855 54.000 0.087 0.000 0.842 498 D CB 0.214 41.030 40.800 0.027 0.000 0.947 498 D HN 0.258 nan 8.370 nan 0.000 0.509 499 C N 1.789 121.123 119.300 0.056 0.000 2.648 499 C HA 0.225 4.686 4.460 0.000 0.000 0.419 499 C C 1.354 176.371 174.990 0.045 0.000 1.352 499 C CA -0.951 58.083 59.018 0.027 0.000 1.816 499 C CB 0.063 27.819 27.740 0.027 0.000 2.598 499 C HN -0.010 nan 8.230 nan 0.000 0.598 500 V N 0.000 119.904 119.914 -0.016 0.000 2.409 500 V HA 0.000 4.120 4.120 0.000 0.000 0.244 500 V CA 0.000 62.303 62.300 0.005 0.000 1.235 500 V CB 0.000 31.753 31.823 -0.117 0.000 1.184 500 V HN 0.000 nan 8.190 nan 0.000 0.556