REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hf9_1_h DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNX XXXXXXXLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 302 T HA 0.000 nan 4.350 nan 0.000 0.228 302 T C 0.000 174.726 174.700 0.043 0.000 1.109 302 T CA 0.000 62.127 62.100 0.044 0.000 1.349 302 T CB 0.000 68.903 68.868 0.059 0.000 0.612 303 I N 2.271 122.870 120.570 0.048 0.000 2.530 303 I HA 0.780 4.950 4.170 0.000 0.000 0.297 303 I C -0.331 175.825 176.117 0.066 0.000 1.011 303 I CA -1.040 60.292 61.300 0.054 0.000 1.107 303 I CB 1.796 39.829 38.000 0.054 0.000 1.285 303 I HN 0.433 nan 8.210 nan 0.000 0.436 304 V N 3.842 123.800 119.914 0.074 0.000 2.789 304 V HA 0.900 5.020 4.120 0.000 0.000 0.311 304 V C -0.647 175.506 176.094 0.099 0.000 1.073 304 V CA -0.484 61.866 62.300 0.084 0.000 0.921 304 V CB 2.267 34.136 31.823 0.076 0.000 1.009 304 V HN 0.950 nan 8.190 nan 0.000 0.426 305 A N 5.212 128.100 122.820 0.114 0.000 2.459 305 A HA 0.931 5.251 4.320 0.000 0.000 0.296 305 A C -1.570 176.102 177.584 0.148 0.000 1.039 305 A CA -0.439 51.677 52.037 0.130 0.000 0.698 305 A CB 1.586 20.662 19.000 0.127 0.000 1.261 305 A HN 1.385 nan 8.150 nan 0.000 0.405 306 L N -0.990 120.341 121.223 0.179 0.000 2.424 306 L HA 0.777 5.117 4.340 0.000 0.000 0.258 306 L C -0.666 176.356 176.870 0.254 0.000 0.995 306 L CA -0.850 54.116 54.840 0.210 0.000 0.821 306 L CB 1.516 43.724 42.059 0.248 0.000 1.383 306 L HN 0.475 nan 8.230 nan 0.000 0.410 307 K N 1.468 122.017 120.400 0.248 0.000 2.205 307 K HA 0.551 4.871 4.320 0.000 0.000 0.279 307 K C -1.281 175.509 176.600 0.317 0.000 1.027 307 K CA -0.386 56.015 56.287 0.191 0.000 0.932 307 K CB 0.964 33.534 32.500 0.118 0.000 1.032 307 K HN 0.708 nan 8.250 nan 0.000 0.466 308 Y N -0.147 120.255 120.300 0.171 0.000 2.662 308 Y HA 0.573 5.123 4.550 0.000 0.000 0.335 308 Y C -2.846 173.109 175.900 0.091 0.000 1.066 308 Y CA -3.750 54.420 58.100 0.118 0.000 1.116 308 Y CB 0.145 38.661 38.460 0.094 0.000 1.308 308 Y HN 0.370 nan 8.280 nan 0.000 0.502 309 P HA 0.250 nan 4.420 nan 0.000 0.269 309 P C 0.543 177.883 177.300 0.067 0.000 1.252 309 P CA 1.511 64.661 63.100 0.083 0.000 0.780 309 P CB 0.598 32.370 31.700 0.121 0.000 0.829 310 G N 2.095 110.856 108.800 -0.064 0.000 2.179 310 G HA2 0.041 4.001 3.960 0.000 0.000 0.220 310 G HA3 0.041 4.001 3.960 0.000 0.000 0.220 310 G C 0.281 175.143 174.900 -0.063 0.000 0.990 310 G CA -0.285 44.833 45.100 0.029 0.000 0.646 310 G HN 0.924 nan 8.290 nan 0.000 0.517 311 G N -1.887 106.530 108.800 -0.639 0.000 2.490 311 G HA2 0.804 4.764 3.960 0.000 0.000 0.308 311 G HA3 0.804 4.764 3.960 0.000 0.000 0.308 311 G C -0.958 173.582 174.900 -0.599 0.000 1.286 311 G CA 0.640 45.403 45.100 -0.561 0.000 0.825 311 G HN 1.653 nan 8.290 nan 0.000 0.479 312 V N -2.581 117.259 119.914 -0.124 0.000 3.078 312 V HA 0.906 5.026 4.120 0.000 0.000 0.311 312 V C -0.693 175.598 176.094 0.328 0.000 1.138 312 V CA -1.057 61.308 62.300 0.109 0.000 1.007 312 V CB 1.195 33.091 31.823 0.122 0.000 1.045 312 V HN 1.550 nan 8.190 nan 0.000 0.432 313 V N 3.579 123.688 119.914 0.326 0.000 2.823 313 V HA 0.841 4.961 4.120 0.000 0.000 0.312 313 V C -0.738 175.465 176.094 0.181 0.000 1.072 313 V CA -0.616 61.834 62.300 0.250 0.000 0.937 313 V CB 1.905 33.859 31.823 0.218 0.000 1.013 313 V HN 1.204 nan 8.190 nan 0.000 0.430 314 M N 6.220 125.905 119.600 0.142 0.000 2.393 314 M HA 0.897 5.377 4.480 0.000 0.000 0.299 314 M C -1.178 175.176 176.300 0.089 0.000 1.103 314 M CA -0.326 55.045 55.300 0.119 0.000 0.910 314 M CB 1.893 34.567 32.600 0.124 0.000 1.659 314 M HN 1.020 nan 8.290 nan 0.000 0.445 315 A N 2.797 125.664 122.820 0.079 0.000 2.539 315 A HA 0.985 5.305 4.320 0.000 0.000 0.296 315 A C -0.943 176.673 177.584 0.053 0.000 1.073 315 A CA -0.395 51.678 52.037 0.060 0.000 0.700 315 A CB 1.981 21.021 19.000 0.066 0.000 1.296 315 A HN 1.045 nan 8.150 nan 0.000 0.405 316 G N 0.981 109.804 108.800 0.038 0.000 2.746 316 G HA2 0.548 4.508 3.960 0.000 0.000 0.297 316 G HA3 0.548 4.508 3.960 0.000 0.000 0.297 316 G C -1.037 173.879 174.900 0.026 0.000 1.426 316 G CA -0.221 44.897 45.100 0.030 0.000 0.989 316 G HN 0.946 nan 8.290 nan 0.000 0.520 317 D N 0.325 120.741 120.400 0.027 0.000 2.372 317 D HA 0.148 4.788 4.640 0.000 0.000 0.243 317 D C 0.325 176.630 176.300 0.008 0.000 1.297 317 D CA -0.417 53.595 54.000 0.020 0.000 0.958 317 D CB 1.266 42.073 40.800 0.012 0.000 1.114 317 D HN 0.260 nan 8.370 nan 0.000 0.496 318 R N -0.791 119.710 120.500 0.001 0.000 2.437 318 R HA 0.137 4.477 4.340 0.000 0.000 0.257 318 R C 0.659 176.955 176.300 -0.007 0.000 0.927 318 R CA -0.475 55.623 56.100 -0.003 0.000 1.078 318 R CB -0.118 30.180 30.300 -0.003 0.000 1.161 318 R HN 0.454 nan 8.270 nan 0.000 0.529 319 R N 1.699 122.193 120.500 -0.010 0.000 2.560 319 R HA 0.215 4.555 4.340 0.000 0.000 0.270 319 R C -0.449 175.849 176.300 -0.003 0.000 1.074 319 R CA 0.152 56.244 56.100 -0.012 0.000 1.140 319 R CB 0.760 31.048 30.300 -0.020 0.000 1.073 319 R HN 0.076 nan 8.270 nan 0.000 0.527 320 S N 0.457 116.156 115.700 -0.002 0.000 2.536 320 S HA 0.496 4.966 4.470 0.000 0.000 0.271 320 S C -1.020 173.579 174.600 -0.001 0.000 1.134 320 S CA -0.698 57.504 58.200 0.002 0.000 0.897 320 S CB 1.645 64.851 63.200 0.009 0.000 1.094 320 S HN 0.749 nan 8.310 nan 0.000 0.473 321 T N -0.350 114.203 114.554 -0.001 0.000 2.912 321 T HA 0.660 5.010 4.350 0.000 0.000 0.288 321 T C -0.659 174.040 174.700 -0.001 0.000 1.030 321 T CA -0.687 61.411 62.100 -0.003 0.000 1.020 321 T CB 1.741 70.606 68.868 -0.005 0.000 1.056 321 T HN 0.728 nan 8.240 nan 0.000 0.480 322 Q N 0.890 120.689 119.800 -0.002 0.000 2.644 322 Q HA 0.508 4.848 4.340 0.000 0.000 0.245 322 Q C 0.819 176.818 176.000 -0.002 0.000 1.064 322 Q CA 0.527 56.330 55.803 -0.001 0.000 0.860 322 Q CB -0.211 28.527 28.738 -0.000 0.000 1.145 322 Q HN 1.311 nan 8.270 nan 0.000 0.515 323 G N 2.773 111.571 108.800 -0.002 0.000 2.552 323 G HA2 -0.368 3.592 3.960 0.000 0.000 0.267 323 G HA3 -0.368 3.592 3.960 0.000 0.000 0.267 323 G C 0.572 175.470 174.900 -0.004 0.000 1.174 323 G CA 0.243 45.341 45.100 -0.002 0.000 0.955 323 G HN 0.545 nan 8.290 nan 0.000 0.546 324 N N 0.547 119.244 118.700 -0.005 0.000 2.395 324 N HA 0.187 4.927 4.740 0.000 0.000 0.175 324 N C 1.342 176.847 175.510 -0.009 0.000 1.029 324 N CA 0.527 53.572 53.050 -0.007 0.000 0.897 324 N CB -0.116 38.366 38.487 -0.008 0.000 0.991 324 N HN 0.560 nan 8.380 nan 0.000 0.441 325 M N 0.953 120.548 119.600 -0.007 0.000 2.239 325 M HA 0.113 4.593 4.480 0.000 0.000 0.348 325 M C 0.058 176.353 176.300 -0.009 0.000 1.239 325 M CA 0.324 55.619 55.300 -0.008 0.000 1.114 325 M CB 1.012 33.608 32.600 -0.006 0.000 1.641 325 M HN -0.104 nan 8.290 nan 0.000 0.453 326 I N 2.496 123.060 120.570 -0.011 0.000 2.379 326 I HA 0.027 4.197 4.170 0.000 0.000 0.290 326 I C 0.911 177.024 176.117 -0.008 0.000 1.063 326 I CA 0.084 61.377 61.300 -0.012 0.000 1.351 326 I CB 0.884 38.874 38.000 -0.017 0.000 1.410 326 I HN 0.842 nan 8.210 nan 0.000 0.505 327 S N 3.498 119.195 115.700 -0.005 0.000 2.523 327 S HA 0.356 4.826 4.470 0.000 0.000 0.217 327 S C 0.518 175.119 174.600 0.002 0.000 0.996 327 S CA -0.162 58.038 58.200 -0.001 0.000 0.921 327 S CB 0.610 63.811 63.200 0.002 0.000 0.829 327 S HN 0.720 nan 8.310 nan 0.000 0.495 328 G N 0.442 109.242 108.800 -0.001 0.000 2.766 328 G HA2 0.550 4.510 3.960 0.000 0.000 0.297 328 G HA3 0.550 4.510 3.960 0.000 0.000 0.297 328 G C -0.275 174.622 174.900 -0.005 0.000 1.431 328 G CA -0.937 44.164 45.100 0.002 0.000 1.042 328 G HN 0.103 nan 8.290 nan 0.000 0.542 329 R N 0.469 120.966 120.500 -0.006 0.000 2.487 329 R HA 0.153 4.493 4.340 0.000 0.000 0.272 329 R C 0.258 176.551 176.300 -0.011 0.000 0.928 329 R CA 0.300 56.390 56.100 -0.016 0.000 1.077 329 R CB 1.064 31.350 30.300 -0.023 0.000 1.265 329 R HN 0.648 nan 8.270 nan 0.000 0.537 330 D N 0.311 120.713 120.400 0.003 0.000 2.433 330 D HA 0.035 4.675 4.640 0.000 0.000 0.211 330 D C 0.419 176.731 176.300 0.019 0.000 1.114 330 D CA -0.115 53.892 54.000 0.013 0.000 0.837 330 D CB 0.353 41.164 40.800 0.020 0.000 0.984 330 D HN -0.204 nan 8.370 nan 0.000 0.505 331 V N 2.163 122.087 119.914 0.017 0.000 2.509 331 V HA -0.028 4.092 4.120 0.000 0.000 0.297 331 V C 0.870 176.967 176.094 0.005 0.000 1.014 331 V CA 0.247 62.562 62.300 0.025 0.000 1.127 331 V CB 0.009 31.847 31.823 0.025 0.000 0.925 331 V HN 0.044 nan 8.190 nan 0.000 0.480 332 R N 4.747 125.248 120.500 0.001 0.000 2.221 332 R HA 0.318 4.658 4.340 0.000 0.000 0.327 332 R C 0.434 176.639 176.300 -0.158 0.000 1.033 332 R CA -0.383 55.640 56.100 -0.128 0.000 0.887 332 R CB 1.173 31.331 30.300 -0.236 0.000 1.057 332 R HN 0.633 nan 8.270 nan 0.000 0.455 333 K N 0.945 121.247 120.400 -0.164 0.000 2.391 333 K HA 0.156 4.476 4.320 0.000 0.000 0.197 333 K C 0.036 176.576 176.600 -0.100 0.000 1.087 333 K CA 0.239 56.490 56.287 -0.061 0.000 1.012 333 K CB 1.101 33.598 32.500 -0.004 0.000 0.925 333 K HN 0.207 nan 8.250 nan 0.000 0.547 334 V N 1.795 121.559 119.914 -0.250 0.000 2.398 334 V HA 0.343 4.463 4.120 0.000 0.000 0.286 334 V C -1.104 174.791 176.094 -0.331 0.000 1.026 334 V CA -0.677 61.531 62.300 -0.153 0.000 0.868 334 V CB 0.775 32.566 31.823 -0.055 0.000 0.982 334 V HN 0.056 nan 8.190 nan 0.000 0.443 335 Y N 3.431 123.790 120.300 0.098 0.000 2.524 335 Y HA 0.571 5.121 4.550 -0.000 0.000 0.347 335 Y C 0.186 176.147 175.900 0.100 0.000 1.005 335 Y CA -0.884 57.270 58.100 0.090 0.000 1.025 335 Y CB 1.956 40.471 38.460 0.092 0.000 1.275 335 Y HN 0.422 nan 8.280 nan 0.000 0.460 336 I N 2.071 122.792 120.570 0.251 0.000 2.474 336 I HA 0.102 4.272 4.170 0.000 0.000 0.287 336 I C 0.683 176.898 176.117 0.164 0.000 1.048 336 I CA 0.241 61.645 61.300 0.174 0.000 1.383 336 I CB 1.345 39.411 38.000 0.110 0.000 1.412 336 I HN 0.857 nan 8.210 nan 0.000 0.531 337 T N -0.499 114.149 114.554 0.155 0.000 2.971 337 T HA 0.176 4.526 4.350 0.000 0.000 0.252 337 T C -0.007 174.711 174.700 0.031 0.000 1.022 337 T CA -0.198 61.973 62.100 0.118 0.000 0.980 337 T CB 0.147 69.155 68.868 0.234 0.000 1.044 337 T HN 0.769 nan 8.240 nan 0.000 0.501 338 D N -0.329 120.102 120.400 0.052 0.000 2.865 338 D HA 0.108 4.748 4.640 0.000 0.000 0.343 338 D C -0.611 175.696 176.300 0.011 0.000 1.372 338 D CA -0.498 53.514 54.000 0.020 0.000 0.862 338 D CB 0.075 40.879 40.800 0.007 0.000 1.425 338 D HN -0.217 nan 8.370 nan 0.000 0.501 339 D N -1.058 119.324 120.400 -0.030 0.000 2.265 339 D HA -0.114 4.526 4.640 0.000 0.000 0.208 339 D C 0.296 176.318 176.300 -0.464 0.000 0.977 339 D CA 1.465 55.320 54.000 -0.242 0.000 0.871 339 D CB 0.078 40.721 40.800 -0.262 0.000 0.925 339 D HN 0.378 nan 8.370 nan 0.000 0.485 340 Y N -0.911 119.452 120.300 0.105 0.000 2.738 340 Y HA 0.141 4.691 4.550 0.000 0.000 0.249 340 Y C 0.384 176.408 175.900 0.206 0.000 1.157 340 Y CA -0.438 57.752 58.100 0.150 0.000 1.189 340 Y CB 0.967 39.535 38.460 0.181 0.000 1.262 340 Y HN -0.191 nan 8.280 nan 0.000 0.554 341 T N -1.647 113.073 114.554 0.277 0.000 2.868 341 T HA 0.917 5.267 4.350 0.000 0.000 0.306 341 T C -0.956 173.887 174.700 0.238 0.000 1.224 341 T CA -0.767 61.514 62.100 0.302 0.000 1.012 341 T CB 2.200 71.277 68.868 0.348 0.000 1.221 341 T HN 0.105 nan 8.240 nan 0.000 0.499 342 A N 1.425 124.396 122.820 0.252 0.000 2.547 342 A HA 0.877 5.197 4.320 0.000 0.000 0.297 342 A C -0.100 177.628 177.584 0.239 0.000 1.056 342 A CA -0.581 51.592 52.037 0.227 0.000 0.688 342 A CB 1.551 20.658 19.000 0.178 0.000 1.282 342 A HN 1.652 nan 8.150 nan 0.000 0.400 343 T N -0.645 114.060 114.554 0.251 0.000 2.856 343 T HA 0.787 5.137 4.350 0.000 0.000 0.283 343 T C 0.075 174.900 174.700 0.209 0.000 1.008 343 T CA -0.056 62.184 62.100 0.234 0.000 0.997 343 T CB 1.721 70.755 68.868 0.278 0.000 0.992 343 T HN 1.706 nan 8.240 nan 0.000 0.454 344 G N 1.892 110.784 108.800 0.153 0.000 2.513 344 G HA2 0.654 4.614 3.960 0.000 0.000 0.317 344 G HA3 0.654 4.614 3.960 0.000 0.000 0.317 344 G C -1.371 173.568 174.900 0.065 0.000 1.277 344 G CA -0.844 44.321 45.100 0.108 0.000 0.955 344 G HN 0.735 nan 8.290 nan 0.000 0.484 345 I N 1.169 121.766 120.570 0.045 0.000 2.498 345 I HA 0.469 4.639 4.170 0.000 0.000 0.290 345 I C 0.649 176.763 176.117 -0.006 0.000 1.032 345 I CA -0.829 60.453 61.300 -0.030 0.000 1.073 345 I CB 2.335 40.284 38.000 -0.085 0.000 1.251 345 I HN 0.573 nan 8.210 nan 0.000 0.426 346 A N 4.877 127.687 122.820 -0.017 0.000 3.077 346 A HA 0.719 5.039 4.320 0.000 0.000 0.255 346 A C 0.583 178.162 177.584 -0.008 0.000 1.728 346 A CA 0.340 52.376 52.037 -0.002 0.000 1.383 346 A CB -1.213 17.790 19.000 0.005 0.000 1.097 346 A HN 0.875 nan 8.150 nan 0.000 0.634 347 G N -0.578 108.220 108.800 -0.003 0.000 3.166 347 G HA2 0.568 4.528 3.960 0.000 0.000 0.267 347 G HA3 0.568 4.528 3.960 0.000 0.000 0.267 347 G C 0.156 175.066 174.900 0.015 0.000 1.256 347 G CA 0.259 45.357 45.100 -0.003 0.000 0.859 347 G HN 0.693 nan 8.290 nan 0.000 0.590 348 T N -1.715 112.849 114.554 0.016 0.000 2.856 348 T HA 0.434 4.784 4.350 0.000 0.000 0.306 348 T C 1.843 176.573 174.700 0.051 0.000 1.062 348 T CA 0.937 63.054 62.100 0.027 0.000 1.083 348 T CB 1.157 70.038 68.868 0.021 0.000 0.984 348 T HN 1.336 nan 8.240 nan 0.000 0.542 349 A N 2.156 125.011 122.820 0.057 0.000 1.892 349 A HA 0.066 4.386 4.320 0.000 0.000 0.218 349 A C 2.719 180.366 177.584 0.105 0.000 1.188 349 A CA 2.296 54.387 52.037 0.089 0.000 0.631 349 A CB -1.618 17.428 19.000 0.077 0.000 0.822 349 A HN 1.346 nan 8.150 nan 0.000 0.447 350 A N -0.735 122.126 122.820 0.068 0.000 1.877 350 A HA 0.018 4.338 4.320 0.000 0.000 0.216 350 A C 2.244 179.863 177.584 0.059 0.000 1.186 350 A CA 1.781 53.850 52.037 0.053 0.000 0.620 350 A CB -0.997 18.023 19.000 0.034 0.000 0.822 350 A HN 0.436 nan 8.150 nan 0.000 0.443 351 V N 0.007 119.956 119.914 0.057 0.000 2.287 351 V HA -0.280 3.840 4.120 0.000 0.000 0.248 351 V C 3.062 179.219 176.094 0.104 0.000 1.053 351 V CA 2.043 64.378 62.300 0.059 0.000 1.027 351 V CB -1.342 30.491 31.823 0.016 0.000 0.646 351 V HN 0.621 nan 8.190 nan 0.000 0.447 352 A N 0.183 123.081 122.820 0.129 0.000 1.902 352 A HA -0.152 4.168 4.320 0.000 0.000 0.217 352 A C 2.347 180.086 177.584 0.259 0.000 1.181 352 A CA 2.334 54.505 52.037 0.224 0.000 0.623 352 A CB -0.681 18.478 19.000 0.266 0.000 0.818 352 A HN 0.420 nan 8.150 nan 0.000 0.443 353 V N -0.532 119.458 119.914 0.126 0.000 2.244 353 V HA -0.178 3.942 4.120 0.000 0.000 0.244 353 V C 2.331 178.358 176.094 -0.111 0.000 1.042 353 V CA 1.797 63.961 62.300 -0.226 0.000 1.006 353 V CB -1.147 30.552 31.823 -0.207 0.000 0.641 353 V HN 0.427 nan 8.190 nan 0.000 0.446 354 E N -0.138 120.057 120.200 -0.009 0.000 2.171 354 E HA -0.220 4.130 4.350 0.000 0.000 0.197 354 E C 1.900 178.529 176.600 0.049 0.000 0.997 354 E CA 1.647 58.051 56.400 0.008 0.000 0.810 354 E CB -0.394 29.325 29.700 0.032 0.000 0.738 354 E HN 0.708 nan 8.360 nan 0.000 0.467 355 F N 0.949 120.876 119.950 -0.039 0.000 2.098 355 F HA -0.086 4.441 4.527 -0.000 0.000 0.294 355 F C 2.323 178.125 175.800 0.003 0.000 1.107 355 F CA 1.399 59.383 58.000 -0.028 0.000 1.234 355 F CB -0.289 38.688 39.000 -0.038 0.000 1.002 355 F HN -0.003 nan 8.300 nan 0.000 0.472 356 A N 0.763 123.657 122.820 0.124 0.000 1.892 356 A HA -0.291 4.029 4.320 0.000 0.000 0.218 356 A C 2.295 179.843 177.584 -0.060 0.000 1.188 356 A CA 2.128 54.196 52.037 0.050 0.000 0.631 356 A CB -1.081 17.990 19.000 0.118 0.000 0.822 356 A HN 0.498 nan 8.150 nan 0.000 0.447 357 R N -1.000 119.431 120.500 -0.115 0.000 2.096 357 R HA -0.191 4.149 4.340 0.000 0.000 0.240 357 R C 2.061 178.299 176.300 -0.104 0.000 1.139 357 R CA 1.943 57.975 56.100 -0.114 0.000 0.952 357 R CB -0.470 29.759 30.300 -0.118 0.000 0.854 357 R HN 0.443 nan 8.270 nan 0.000 0.436 358 L N -0.020 121.125 121.223 -0.130 0.000 2.046 358 L HA -0.184 4.156 4.340 0.000 0.000 0.208 358 L C 1.986 178.772 176.870 -0.140 0.000 1.077 358 L CA 1.773 56.528 54.840 -0.143 0.000 0.747 358 L CB -0.959 40.995 42.059 -0.175 0.000 0.896 358 L HN 0.263 nan 8.230 nan 0.000 0.432 359 Y N 0.257 120.342 120.300 -0.360 0.000 2.163 359 Y HA -0.130 4.420 4.550 -0.000 0.000 0.288 359 Y C 2.419 178.217 175.900 -0.169 0.000 1.136 359 Y CA 1.552 59.458 58.100 -0.324 0.000 1.147 359 Y CB -0.782 37.431 38.460 -0.412 0.000 0.987 359 Y HN 0.233 nan 8.280 nan 0.000 0.509 360 A N -0.650 122.084 122.820 -0.143 0.000 1.902 360 A HA -0.154 4.166 4.320 0.000 0.000 0.217 360 A C 2.406 179.902 177.584 -0.147 0.000 1.181 360 A CA 2.033 53.968 52.037 -0.169 0.000 0.623 360 A CB -1.342 17.618 19.000 -0.067 0.000 0.818 360 A HN 0.325 nan 8.150 nan 0.000 0.443 361 V N 0.095 119.943 119.914 -0.110 0.000 2.287 361 V HA -0.274 3.846 4.120 0.000 0.000 0.248 361 V C 2.517 178.574 176.094 -0.063 0.000 1.053 361 V CA 2.260 64.516 62.300 -0.073 0.000 1.027 361 V CB -0.756 31.021 31.823 -0.077 0.000 0.646 361 V HN 0.597 nan 8.190 nan 0.000 0.447 362 E N -0.124 120.006 120.200 -0.117 0.000 2.038 362 E HA -0.228 4.122 4.350 0.000 0.000 0.195 362 E C 2.267 178.832 176.600 -0.059 0.000 1.000 362 E CA 1.614 57.963 56.400 -0.084 0.000 0.803 362 E CB -0.238 29.397 29.700 -0.110 0.000 0.750 362 E HN 0.517 nan 8.360 nan 0.000 0.448 363 L N 0.442 121.527 121.223 -0.230 0.000 1.989 363 L HA -0.239 4.101 4.340 0.000 0.000 0.211 363 L C 2.729 179.590 176.870 -0.016 0.000 1.071 363 L CA 1.711 56.433 54.840 -0.197 0.000 0.749 363 L CB -0.549 41.294 42.059 -0.361 0.000 0.890 363 L HN 0.203 nan 8.230 nan 0.000 0.431 364 E N -0.649 119.539 120.200 -0.020 0.000 2.072 364 E HA -0.283 4.067 4.350 0.000 0.000 0.191 364 E C 2.273 178.910 176.600 0.062 0.000 0.985 364 E CA 1.038 57.451 56.400 0.022 0.000 0.801 364 E CB -0.188 29.514 29.700 0.003 0.000 0.750 364 E HN 0.440 nan 8.360 nan 0.000 0.452 365 H N -0.575 118.486 119.070 -0.015 0.000 2.321 365 H HA -0.252 4.304 4.556 0.000 0.000 0.295 365 H C 1.985 177.325 175.328 0.019 0.000 1.102 365 H CA 2.187 58.231 56.048 -0.005 0.000 1.266 365 H CB -0.384 29.372 29.762 -0.010 0.000 1.363 365 H HN 0.400 nan 8.280 nan 0.000 0.492 366 Y N 1.420 121.711 120.300 -0.016 0.000 2.145 366 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 366 Y C 2.854 178.698 175.900 -0.093 0.000 1.145 366 Y CA 2.177 60.236 58.100 -0.068 0.000 1.148 366 Y CB -0.347 38.095 38.460 -0.031 0.000 0.981 366 Y HN 0.335 nan 8.280 nan 0.000 0.507 367 E N 0.258 120.515 120.200 0.095 0.000 2.058 367 E HA -0.248 4.103 4.350 0.000 0.000 0.194 367 E C 2.070 178.602 176.600 -0.113 0.000 0.997 367 E CA 1.606 58.011 56.400 0.009 0.000 0.801 367 E CB -0.093 29.648 29.700 0.070 0.000 0.746 367 E HN 0.503 nan 8.360 nan 0.000 0.450 368 K N 0.123 120.451 120.400 -0.119 0.000 2.103 368 K HA -0.136 4.184 4.320 0.000 0.000 0.207 368 K C 2.270 178.746 176.600 -0.207 0.000 1.048 368 K CA 1.136 57.339 56.287 -0.140 0.000 0.930 368 K CB -0.089 32.337 32.500 -0.123 0.000 0.716 368 K HN 0.246 nan 8.250 nan 0.000 0.444 369 L N 0.677 121.712 121.223 -0.314 0.000 2.109 369 L HA -0.115 4.225 4.340 0.000 0.000 0.207 369 L C 1.718 178.404 176.870 -0.307 0.000 1.086 369 L CA 0.983 55.629 54.840 -0.324 0.000 0.760 369 L CB -0.020 41.797 42.059 -0.402 0.000 0.910 369 L HN 0.134 nan 8.230 nan 0.000 0.437 370 E N -0.845 119.105 120.200 -0.418 0.000 2.526 370 E HA 0.154 4.504 4.350 0.000 0.000 0.208 370 E C 1.457 177.928 176.600 -0.215 0.000 0.997 370 E CA 0.718 56.887 56.400 -0.384 0.000 0.961 370 E CB 1.102 30.377 29.700 -0.709 0.000 1.030 370 E HN 0.413 nan 8.360 nan 0.000 0.483 371 G N 1.273 109.976 108.800 -0.161 0.000 2.320 371 G HA2 -0.323 3.637 3.960 0.000 0.000 0.242 371 G HA3 -0.323 3.637 3.960 0.000 0.000 0.242 371 G C 0.572 175.458 174.900 -0.023 0.000 1.033 371 G CA 0.623 45.679 45.100 -0.074 0.000 0.620 371 G HN 0.333 nan 8.290 nan 0.000 0.517 372 V N -2.785 117.126 119.914 -0.005 0.000 3.102 372 V HA 0.911 5.031 4.120 0.000 0.000 0.312 372 V C -2.680 173.526 176.094 0.187 0.000 1.135 372 V CA -2.551 59.801 62.300 0.087 0.000 1.022 372 V CB 1.982 33.873 31.823 0.114 0.000 1.056 372 V HN 0.088 nan 8.190 nan 0.000 0.436 373 P HA 0.406 nan 4.420 nan 0.000 0.274 373 P C -0.313 177.062 177.300 0.124 0.000 1.237 373 P CA -0.457 62.747 63.100 0.174 0.000 0.793 373 P CB 0.471 32.228 31.700 0.096 0.000 0.977 374 L N 0.786 121.955 121.223 -0.090 0.000 2.483 374 L HA 0.120 4.460 4.340 0.000 0.000 0.275 374 L C 1.393 178.156 176.870 -0.179 0.000 1.220 374 L CA 0.008 54.665 54.840 -0.304 0.000 0.833 374 L CB -0.158 41.601 42.059 -0.500 0.000 1.102 374 L HN 0.498 nan 8.230 nan 0.000 0.490 375 T N -1.475 112.980 114.554 -0.166 0.000 2.802 375 T HA -0.027 4.323 4.350 0.000 0.000 0.305 375 T C 0.934 175.567 174.700 -0.111 0.000 1.053 375 T CA -0.235 61.773 62.100 -0.152 0.000 1.058 375 T CB 0.424 69.245 68.868 -0.079 0.000 0.988 375 T HN 0.431 nan 8.240 nan 0.000 0.539 376 F N 1.760 121.599 119.950 -0.185 0.000 2.095 376 F HA -0.023 4.504 4.527 0.000 0.000 0.298 376 F C 2.676 178.393 175.800 -0.137 0.000 1.104 376 F CA 1.872 59.792 58.000 -0.134 0.000 1.232 376 F CB -1.122 37.810 39.000 -0.115 0.000 0.987 376 F HN 0.782 nan 8.300 nan 0.000 0.475 377 A N 0.170 122.928 122.820 -0.103 0.000 1.917 377 A HA -0.181 4.139 4.320 0.000 0.000 0.219 377 A C 2.520 179.916 177.584 -0.313 0.000 1.182 377 A CA 1.984 53.883 52.037 -0.230 0.000 0.633 377 A CB -1.839 17.090 19.000 -0.119 0.000 0.819 377 A HN 0.524 nan 8.150 nan 0.000 0.448 378 G N -0.563 108.083 108.800 -0.258 0.000 2.418 378 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 378 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 378 G C 1.666 176.383 174.900 -0.304 0.000 1.158 378 G CA 1.080 46.015 45.100 -0.275 0.000 0.771 378 G HN 0.599 nan 8.290 nan 0.000 0.545 379 K N -0.031 120.163 120.400 -0.343 0.000 2.032 379 K HA 0.001 4.321 4.320 0.000 0.000 0.209 379 K C 2.423 178.880 176.600 -0.238 0.000 1.048 379 K CA 1.100 57.218 56.287 -0.281 0.000 0.927 379 K CB -0.276 32.025 32.500 -0.332 0.000 0.712 379 K HN 0.315 nan 8.250 nan 0.000 0.441 380 I N 1.373 121.658 120.570 -0.475 0.000 2.226 380 I HA -0.306 3.864 4.170 0.000 0.000 0.245 380 I C 2.297 178.197 176.117 -0.362 0.000 1.100 380 I CA 1.005 62.035 61.300 -0.450 0.000 1.374 380 I CB -0.395 37.187 38.000 -0.696 0.000 1.057 380 I HN 0.232 nan 8.210 nan 0.000 0.413 381 N N 1.204 119.675 118.700 -0.382 0.000 2.018 381 N HA -0.214 4.526 4.740 0.000 0.000 0.196 381 N C 1.933 177.378 175.510 -0.109 0.000 1.043 381 N CA 1.641 54.534 53.050 -0.262 0.000 0.856 381 N CB -0.076 38.283 38.487 -0.213 0.000 1.042 381 N HN 0.050 nan 8.380 nan 0.000 0.423 382 R N 0.707 121.160 120.500 -0.078 0.000 2.103 382 R HA -0.118 4.222 4.340 0.000 0.000 0.242 382 R C 2.228 178.569 176.300 0.067 0.000 1.142 382 R CA 0.620 56.721 56.100 0.002 0.000 0.960 382 R CB -1.480 28.818 30.300 -0.003 0.000 0.858 382 R HN 0.412 nan 8.270 nan 0.000 0.439 383 L N 0.328 121.607 121.223 0.092 0.000 1.989 383 L HA -0.198 4.142 4.340 0.000 0.000 0.211 383 L C 2.277 179.142 176.870 -0.008 0.000 1.071 383 L CA 1.921 56.718 54.840 -0.070 0.000 0.749 383 L CB -0.546 41.416 42.059 -0.161 0.000 0.890 383 L HN 0.221 nan 8.230 nan 0.000 0.431 384 A N -0.086 122.813 122.820 0.132 0.000 1.902 384 A HA -0.216 4.104 4.320 0.000 0.000 0.217 384 A C 2.088 179.760 177.584 0.146 0.000 1.181 384 A CA 1.635 53.849 52.037 0.294 0.000 0.623 384 A CB -0.681 18.521 19.000 0.336 0.000 0.818 384 A HN 0.488 nan 8.150 nan 0.000 0.443 385 I N -0.906 119.712 120.570 0.080 0.000 2.163 385 I HA -0.333 3.837 4.170 0.000 0.000 0.243 385 I C 2.737 178.879 176.117 0.042 0.000 1.085 385 I CA 2.089 63.423 61.300 0.057 0.000 1.347 385 I CB -0.263 37.756 38.000 0.032 0.000 1.044 385 I HN 0.521 nan 8.210 nan 0.000 0.408 386 M N 0.405 120.020 119.600 0.026 0.000 2.080 386 M HA -0.205 4.275 4.480 0.000 0.000 0.260 386 M C 2.300 178.638 176.300 0.063 0.000 1.068 386 M CA 1.876 57.190 55.300 0.022 0.000 1.109 386 M CB -0.058 32.521 32.600 -0.034 0.000 1.342 386 M HN 0.020 nan 8.290 nan 0.000 0.405 387 V N 1.026 120.955 119.914 0.024 0.000 2.255 387 V HA -0.311 3.809 4.120 0.000 0.000 0.247 387 V C 2.414 178.504 176.094 -0.006 0.000 1.051 387 V CA 2.259 64.525 62.300 -0.057 0.000 1.018 387 V CB -0.902 30.712 31.823 -0.348 0.000 0.641 387 V HN 0.524 nan 8.190 nan 0.000 0.445 388 R N 0.102 120.626 120.500 0.041 0.000 2.096 388 R HA -0.106 4.234 4.340 0.000 0.000 0.235 388 R C 2.478 178.800 176.300 0.036 0.000 1.127 388 R CA 1.373 57.506 56.100 0.054 0.000 0.968 388 R CB -0.905 29.444 30.300 0.081 0.000 0.861 388 R HN 0.601 nan 8.270 nan 0.000 0.440 389 G N 1.718 110.540 108.800 0.036 0.000 2.442 389 G HA2 -0.217 3.743 3.960 0.000 0.000 0.219 389 G HA3 -0.217 3.743 3.960 0.000 0.000 0.219 389 G C 0.695 175.611 174.900 0.026 0.000 1.141 389 G CA 0.638 45.756 45.100 0.029 0.000 0.763 389 G HN 0.235 nan 8.290 nan 0.000 0.554 400 A N 1.606 124.358 122.820 -0.114 0.000 2.506 400 A HA 0.661 4.981 4.320 0.000 0.000 0.320 400 A C -0.378 177.060 177.584 -0.244 0.000 1.424 400 A CA -0.167 51.771 52.037 -0.165 0.000 1.044 400 A CB 0.123 19.004 19.000 -0.197 0.000 1.140 400 A HN 0.233 nan 8.150 nan 0.000 0.538 401 L N 4.519 125.644 121.223 -0.163 0.000 2.257 401 L HA 0.421 4.761 4.340 0.000 0.000 0.290 401 L C -2.211 174.578 176.870 -0.134 0.000 1.044 401 L CA -2.103 52.650 54.840 -0.146 0.000 0.810 401 L CB 0.619 42.667 42.059 -0.017 0.000 1.193 401 L HN 0.370 nan 8.230 nan 0.000 0.425 402 P HA 0.311 nan 4.420 nan 0.000 0.274 402 P C -0.713 176.655 177.300 0.114 0.000 1.237 402 P CA -0.498 62.509 63.100 -0.156 0.000 0.793 402 P CB 1.172 32.661 31.700 -0.352 0.000 0.977 403 L N 2.361 123.659 121.223 0.125 0.000 2.381 403 L HA 0.497 4.837 4.340 0.000 0.000 0.274 403 L C -1.118 175.866 176.870 0.191 0.000 0.988 403 L CA -1.086 53.859 54.840 0.175 0.000 0.824 403 L CB 1.657 43.791 42.059 0.126 0.000 1.263 403 L HN 0.265 nan 8.230 nan 0.000 0.410 404 L N 4.754 126.116 121.223 0.231 0.000 2.322 404 L HA 0.809 5.149 4.340 0.000 0.000 0.281 404 L C -0.514 176.505 176.870 0.248 0.000 1.014 404 L CA 0.037 55.020 54.840 0.238 0.000 0.815 404 L CB 1.651 43.861 42.059 0.250 0.000 1.247 404 L HN 0.641 nan 8.230 nan 0.000 0.421 405 A N 3.296 126.266 122.820 0.249 0.000 2.342 405 A HA 0.957 5.277 4.320 0.000 0.000 0.323 405 A C -0.288 177.473 177.584 0.295 0.000 1.125 405 A CA 0.108 52.288 52.037 0.237 0.000 0.785 405 A CB 1.358 20.472 19.000 0.190 0.000 1.221 405 A HN 0.974 nan 8.150 nan 0.000 0.463 406 G N -0.629 108.333 108.800 0.271 0.000 2.684 406 G HA2 0.537 4.497 3.960 0.000 0.000 0.290 406 G HA3 0.537 4.497 3.960 0.000 0.000 0.290 406 G C -2.105 172.855 174.900 0.100 0.000 1.425 406 G CA -0.409 44.876 45.100 0.307 0.000 0.822 406 G HN 0.864 nan 8.290 nan 0.000 0.482 407 Y N 0.664 120.974 120.300 0.017 0.000 2.361 407 Y HA 0.544 5.094 4.550 0.000 0.000 0.337 407 Y C -1.105 174.657 175.900 -0.231 0.000 0.965 407 Y CA -0.842 57.200 58.100 -0.095 0.000 1.091 407 Y CB 2.384 40.904 38.460 0.099 0.000 1.182 407 Y HN 0.465 nan 8.280 nan 0.000 0.450 408 D N 6.561 126.598 120.400 -0.605 0.000 2.428 408 D HA 0.162 4.802 4.640 0.000 0.000 0.221 408 D C 1.155 177.248 176.300 -0.345 0.000 1.123 408 D CA -0.235 53.505 54.000 -0.434 0.000 0.869 408 D CB 0.537 41.052 40.800 -0.474 0.000 1.032 408 D HN 0.646 nan 8.370 nan 0.000 0.506 409 I N 1.328 121.788 120.570 -0.184 0.000 2.394 409 I HA -0.157 4.013 4.170 0.000 0.000 0.251 409 I C 0.992 177.172 176.117 0.105 0.000 1.136 409 I CA 0.715 61.998 61.300 -0.028 0.000 1.425 409 I CB -0.553 37.384 38.000 -0.104 0.000 1.079 409 I HN 0.268 nan 8.210 nan 0.000 0.425 410 H N 2.161 121.169 119.070 -0.104 0.000 2.567 410 H HA 0.315 4.871 4.556 0.000 0.000 0.276 410 H C 1.119 176.397 175.328 -0.084 0.000 1.016 410 H CA -0.139 55.868 56.048 -0.068 0.000 1.186 410 H CB -0.688 29.051 29.762 -0.038 0.000 1.351 410 H HN 0.456 nan 8.280 nan 0.000 0.605 411 A N 0.529 123.335 122.820 -0.024 0.000 2.440 411 A HA 0.242 4.562 4.320 0.000 0.000 0.251 411 A C 1.603 179.146 177.584 -0.068 0.000 1.089 411 A CA 0.255 52.239 52.037 -0.088 0.000 0.779 411 A CB 0.349 19.223 19.000 -0.210 0.000 1.022 411 A HN 0.456 nan 8.150 nan 0.000 0.492 412 S N 1.384 117.053 115.700 -0.052 0.000 2.356 412 S HA -0.134 4.336 4.470 0.000 0.000 0.223 412 S C 0.596 175.171 174.600 -0.042 0.000 1.032 412 S CA 1.401 59.578 58.200 -0.039 0.000 1.005 412 S CB -0.324 62.858 63.200 -0.030 0.000 0.867 412 S HN 0.806 nan 8.310 nan 0.000 0.449 413 D N 2.281 122.645 120.400 -0.059 0.000 2.392 413 D HA 0.421 5.061 4.640 0.000 0.000 0.228 413 D C -2.269 173.985 176.300 -0.077 0.000 1.074 413 D CA -2.703 51.266 54.000 -0.052 0.000 0.838 413 D CB 1.693 42.465 40.800 -0.047 0.000 1.067 413 D HN -0.050 nan 8.370 nan 0.000 0.511 414 P HA -0.058 nan 4.420 nan 0.000 0.226 414 P C 1.198 178.505 177.300 0.012 0.000 1.153 414 P CA 0.549 63.651 63.100 0.003 0.000 0.777 414 P CB 0.420 32.174 31.700 0.091 0.000 0.794 415 Q N -0.124 119.671 119.800 -0.009 0.000 2.079 415 Q HA -0.038 4.302 4.340 0.000 0.000 0.200 415 Q C 1.305 177.271 176.000 -0.058 0.000 0.974 415 Q CA 1.675 57.474 55.803 -0.007 0.000 0.840 415 Q CB -0.663 28.075 28.738 -0.000 0.000 0.898 415 Q HN 0.333 nan 8.270 nan 0.000 0.430 416 S N -1.036 114.607 115.700 -0.095 0.000 2.484 416 S HA 0.564 5.034 4.470 0.000 0.000 0.242 416 S C 0.790 175.253 174.600 -0.228 0.000 1.158 416 S CA 0.052 58.177 58.200 -0.126 0.000 1.162 416 S CB 0.807 63.958 63.200 -0.081 0.000 0.850 416 S HN 0.240 nan 8.310 nan 0.000 0.477 417 A N 0.906 123.506 122.820 -0.367 0.000 2.275 417 A HA 0.588 4.908 4.320 0.000 0.000 0.212 417 A C 1.287 178.448 177.584 -0.705 0.000 1.201 417 A CA 0.088 51.725 52.037 -0.667 0.000 0.843 417 A CB -0.587 17.719 19.000 -1.156 0.000 0.873 417 A HN 0.702 nan 8.150 nan 0.000 0.492 418 G N 0.193 108.753 108.800 -0.399 0.000 2.491 418 G HA2 0.449 4.409 3.960 0.000 0.000 0.242 418 G HA3 0.449 4.409 3.960 0.000 0.000 0.242 418 G C -0.152 174.599 174.900 -0.249 0.000 1.266 418 G CA -0.325 44.634 45.100 -0.235 0.000 0.844 418 G HN 0.252 nan 8.290 nan 0.000 0.571 419 R N 1.048 121.419 120.500 -0.216 0.000 2.621 419 R HA 0.460 4.800 4.340 0.000 0.000 0.284 419 R C -0.963 175.353 176.300 0.027 0.000 0.998 419 R CA -0.698 55.286 56.100 -0.192 0.000 0.895 419 R CB 2.238 32.173 30.300 -0.607 0.000 1.195 419 R HN 0.464 nan 8.270 nan 0.000 0.450 420 I N 2.293 122.908 120.570 0.075 0.000 2.499 420 I HA 0.446 4.616 4.170 0.000 0.000 0.288 420 I C -0.584 175.620 176.117 0.144 0.000 1.048 420 I CA -1.114 60.260 61.300 0.123 0.000 1.062 420 I CB 2.460 40.506 38.000 0.077 0.000 1.238 420 I HN 0.100 nan 8.210 nan 0.000 0.426 421 V N 4.612 124.632 119.914 0.176 0.000 2.638 421 V HA 0.560 4.680 4.120 0.000 0.000 0.306 421 V C -0.154 176.002 176.094 0.103 0.000 1.052 421 V CA -0.443 61.935 62.300 0.129 0.000 0.885 421 V CB 2.120 34.029 31.823 0.144 0.000 0.999 421 V HN 0.903 nan 8.190 nan 0.000 0.424 422 S N 3.352 119.051 115.700 -0.002 0.000 2.671 422 S HA 0.901 5.371 4.470 0.000 0.000 0.299 422 S C -1.254 173.291 174.600 -0.092 0.000 1.116 422 S CA -0.687 57.561 58.200 0.080 0.000 0.912 422 S CB 2.116 65.354 63.200 0.063 0.000 1.130 422 S HN 0.290 nan 8.310 nan 0.000 0.501 423 F N 1.208 121.181 119.950 0.039 0.000 2.532 423 F HA 0.474 5.001 4.527 0.000 0.000 0.321 423 F C 0.168 175.968 175.800 -0.001 0.000 1.089 423 F CA -0.792 57.229 58.000 0.035 0.000 0.926 423 F CB 1.655 40.672 39.000 0.029 0.000 1.168 423 F HN 0.776 nan 8.300 nan 0.000 0.459 424 D N 1.126 121.607 120.400 0.135 0.000 2.451 424 D HA 0.404 5.044 4.640 0.000 0.000 0.259 424 D C 1.164 177.505 176.300 0.069 0.000 1.201 424 D CA -0.322 53.713 54.000 0.058 0.000 1.028 424 D CB 0.415 41.211 40.800 -0.006 0.000 1.095 424 D HN 0.553 nan 8.370 nan 0.000 0.539 425 A N 0.142 122.980 122.820 0.029 0.000 1.958 425 A HA -0.082 4.238 4.320 0.000 0.000 0.221 425 A C 1.999 179.599 177.584 0.027 0.000 1.178 425 A CA 2.576 54.624 52.037 0.020 0.000 0.642 425 A CB -1.262 17.740 19.000 0.004 0.000 0.816 425 A HN 0.776 nan 8.150 nan 0.000 0.453 426 A N -2.250 120.590 122.820 0.034 0.000 2.379 426 A HA 0.463 4.783 4.320 0.000 0.000 0.236 426 A C 1.565 179.193 177.584 0.074 0.000 1.272 426 A CA 0.976 53.036 52.037 0.037 0.000 0.886 426 A CB -0.879 18.132 19.000 0.019 0.000 0.962 426 A HN 1.993 nan 8.150 nan 0.000 0.504 427 G N -1.433 107.442 108.800 0.125 0.000 2.136 427 G HA2 -0.031 3.929 3.960 0.000 0.000 0.242 427 G HA3 -0.031 3.929 3.960 0.000 0.000 0.242 427 G C 0.559 175.659 174.900 0.333 0.000 0.989 427 G CA 0.104 45.334 45.100 0.217 0.000 0.682 427 G HN 1.401 nan 8.290 nan 0.000 0.522 428 G N 0.200 109.122 108.800 0.203 0.000 2.356 428 G HA2 0.562 4.522 3.960 0.000 0.000 0.298 428 G HA3 0.562 4.522 3.960 0.000 0.000 0.298 428 G C 0.689 175.557 174.900 -0.053 0.000 1.145 428 G CA -0.216 44.929 45.100 0.075 0.000 0.850 428 G HN 0.833 nan 8.290 nan 0.000 0.487 429 W N 1.387 122.519 121.300 -0.280 0.000 2.183 429 W HA 0.559 5.219 4.660 -0.000 0.000 0.348 429 W C -0.621 175.647 176.519 -0.417 0.000 1.257 429 W CA -1.254 55.642 57.345 -0.749 0.000 1.324 429 W CB 0.471 29.488 29.460 -0.740 0.000 1.144 429 W HN 0.483 nan 8.180 nan 0.000 0.622 430 N N 1.057 119.613 118.700 -0.240 0.000 2.455 430 N HA 0.323 5.063 4.740 0.000 0.000 0.285 430 N C -1.534 173.968 175.510 -0.012 0.000 1.080 430 N CA -0.604 52.315 53.050 -0.218 0.000 0.932 430 N CB 1.893 40.254 38.487 -0.211 0.000 1.610 430 N HN 0.316 nan 8.380 nan 0.000 0.493 431 I N 2.087 122.683 120.570 0.044 0.000 2.396 431 I HA 0.200 4.370 4.170 0.000 0.000 0.292 431 I C -0.053 176.067 176.117 0.005 0.000 0.999 431 I CA -0.524 60.835 61.300 0.098 0.000 1.310 431 I CB 1.288 39.396 38.000 0.180 0.000 1.404 431 I HN 0.396 nan 8.210 nan 0.000 0.496 432 E N 6.002 126.202 120.200 -0.000 0.000 2.105 432 E HA 0.171 4.521 4.350 0.000 0.000 0.285 432 E C -0.059 176.502 176.600 -0.065 0.000 1.055 432 E CA 0.009 56.376 56.400 -0.055 0.000 0.843 432 E CB 1.059 30.721 29.700 -0.063 0.000 1.067 432 E HN 0.523 nan 8.360 nan 0.000 0.398 433 E N 1.553 121.702 120.200 -0.086 0.000 2.498 433 E HA 0.036 4.386 4.350 0.000 0.000 0.203 433 E C 0.744 177.280 176.600 -0.106 0.000 1.013 433 E CA 0.004 56.360 56.400 -0.073 0.000 0.927 433 E CB 0.516 30.184 29.700 -0.053 0.000 1.012 433 E HN 0.402 nan 8.360 nan 0.000 0.482 434 E N -0.013 120.072 120.200 -0.192 0.000 2.427 434 E HA -0.026 4.324 4.350 0.000 0.000 0.196 434 E C 1.189 177.560 176.600 -0.381 0.000 1.028 434 E CA 0.573 56.793 56.400 -0.301 0.000 0.864 434 E CB 0.343 29.762 29.700 -0.467 0.000 0.813 434 E HN 0.391 nan 8.360 nan 0.000 0.514 435 G N 0.757 109.394 108.800 -0.271 0.000 2.258 435 G HA2 -0.286 3.674 3.960 0.000 0.000 0.233 435 G HA3 -0.286 3.674 3.960 0.000 0.000 0.233 435 G C 0.029 174.779 174.900 -0.250 0.000 1.006 435 G CA 0.563 45.558 45.100 -0.176 0.000 0.620 435 G HN 0.351 nan 8.290 nan 0.000 0.511 436 Y N -1.406 118.702 120.300 -0.320 0.000 2.638 436 Y HA 0.909 5.459 4.550 0.000 0.000 0.339 436 Y C -0.427 175.405 175.900 -0.114 0.000 1.084 436 Y CA -1.234 56.729 58.100 -0.228 0.000 1.068 436 Y CB 1.391 39.653 38.460 -0.331 0.000 1.294 436 Y HN 0.396 nan 8.280 nan 0.000 0.480 437 Q N 1.085 120.995 119.800 0.183 0.000 2.647 437 Q HA 0.812 5.152 4.340 0.000 0.000 0.283 437 Q C -2.149 173.925 176.000 0.123 0.000 0.943 437 Q CA -0.237 55.634 55.803 0.114 0.000 0.813 437 Q CB 2.409 31.175 28.738 0.046 0.000 1.477 437 Q HN 1.348 nan 8.270 nan 0.000 0.393 438 A N 0.950 123.826 122.820 0.093 0.000 2.566 438 A HA 0.797 5.117 4.320 0.000 0.000 0.297 438 A C -1.385 176.232 177.584 0.056 0.000 1.059 438 A CA 0.019 52.102 52.037 0.078 0.000 0.691 438 A CB 1.090 20.136 19.000 0.077 0.000 1.282 438 A HN 1.315 nan 8.150 nan 0.000 0.401 439 V N -0.742 119.203 119.914 0.052 0.000 3.040 439 V HA 1.047 5.167 4.120 0.000 0.000 0.312 439 V C 0.351 176.464 176.094 0.032 0.000 1.115 439 V CA 0.025 62.348 62.300 0.038 0.000 0.998 439 V CB 0.992 32.840 31.823 0.041 0.000 1.042 439 V HN 2.940 nan 8.190 nan 0.000 0.433 440 G N 1.968 110.781 108.800 0.021 0.000 2.525 440 G HA2 0.086 4.046 3.960 0.000 0.000 0.685 440 G HA3 0.086 4.046 3.960 0.000 0.000 0.685 440 G C 0.493 175.410 174.900 0.028 0.000 1.290 440 G CA 0.380 45.493 45.100 0.022 0.000 0.915 440 G HN 2.238 nan 8.290 nan 0.000 0.548 441 S N -1.179 114.545 115.700 0.039 0.000 2.423 441 S HA 0.146 4.617 4.470 0.000 0.000 0.231 441 S C 2.223 176.888 174.600 0.108 0.000 1.014 441 S CA 1.955 60.188 58.200 0.055 0.000 0.965 441 S CB -0.066 63.168 63.200 0.056 0.000 0.785 441 S HN 2.120 nan 8.310 nan 0.000 0.495 442 G N 1.377 110.257 108.800 0.134 0.000 3.141 442 G HA2 0.162 4.122 3.960 0.000 0.000 0.218 442 G HA3 0.162 4.122 3.960 0.000 0.000 0.218 442 G C 1.343 176.344 174.900 0.167 0.000 1.170 442 G CA 0.400 45.658 45.100 0.264 0.000 0.769 442 G HN 0.662 nan 8.290 nan 0.000 0.546 443 S N 0.329 116.060 115.700 0.052 0.000 2.400 443 S HA -0.053 4.417 4.470 0.000 0.000 0.232 443 S C 2.182 176.760 174.600 -0.037 0.000 1.025 443 S CA 0.509 58.721 58.200 0.020 0.000 0.993 443 S CB -0.274 62.931 63.200 0.008 0.000 0.808 443 S HN 0.231 nan 8.310 nan 0.000 0.478 444 L N -0.465 120.650 121.223 -0.181 0.000 2.056 444 L HA -0.002 4.338 4.340 0.000 0.000 0.207 444 L C 2.503 179.214 176.870 -0.265 0.000 1.078 444 L CA 1.615 56.278 54.840 -0.294 0.000 0.749 444 L CB -0.804 40.944 42.059 -0.518 0.000 0.901 444 L HN 0.331 nan 8.230 nan 0.000 0.433 445 F N 0.084 120.037 119.950 0.004 0.000 2.186 445 F HA -0.115 4.412 4.527 0.000 0.000 0.299 445 F C 2.666 178.464 175.800 -0.004 0.000 1.090 445 F CA 0.966 58.965 58.000 -0.001 0.000 1.307 445 F CB -1.130 37.865 39.000 -0.008 0.000 1.019 445 F HN 0.012 nan 8.300 nan 0.000 0.489 446 A N 0.363 123.285 122.820 0.170 0.000 1.858 446 A HA -0.210 4.110 4.320 0.000 0.000 0.216 446 A C 2.264 179.858 177.584 0.016 0.000 1.190 446 A CA 1.793 53.884 52.037 0.089 0.000 0.617 446 A CB -0.753 18.296 19.000 0.081 0.000 0.827 446 A HN 0.307 nan 8.150 nan 0.000 0.443 447 K N -0.277 120.135 120.400 0.020 0.000 2.063 447 K HA -0.097 4.223 4.320 0.000 0.000 0.208 447 K C 2.353 178.933 176.600 -0.033 0.000 1.048 447 K CA 1.538 57.838 56.287 0.022 0.000 0.928 447 K CB -0.196 32.374 32.500 0.118 0.000 0.713 447 K HN 0.429 nan 8.250 nan 0.000 0.442 448 S N 0.176 115.878 115.700 0.002 0.000 2.423 448 S HA -0.121 4.349 4.470 0.000 0.000 0.231 448 S C 1.942 176.538 174.600 -0.006 0.000 1.014 448 S CA 1.288 59.495 58.200 0.012 0.000 0.965 448 S CB -0.095 63.123 63.200 0.030 0.000 0.785 448 S HN 0.348 nan 8.310 nan 0.000 0.495 449 S N 1.344 117.039 115.700 -0.008 0.000 2.357 449 S HA 0.016 4.486 4.470 0.000 0.000 0.221 449 S C 1.937 176.481 174.600 -0.093 0.000 1.031 449 S CA 0.878 59.071 58.200 -0.012 0.000 0.982 449 S CB -0.326 62.891 63.200 0.029 0.000 0.853 449 S HN 0.429 nan 8.310 nan 0.000 0.458 450 M N 1.081 120.546 119.600 -0.224 0.000 2.149 450 M HA -0.139 4.341 4.480 0.000 0.000 0.261 450 M C 2.367 178.368 176.300 -0.497 0.000 1.064 450 M CA 1.728 56.755 55.300 -0.456 0.000 1.102 450 M CB -0.446 31.629 32.600 -0.874 0.000 1.369 450 M HN 0.353 nan 8.290 nan 0.000 0.408 451 K N 0.490 120.649 120.400 -0.403 0.000 2.127 451 K HA -0.199 4.121 4.320 0.000 0.000 0.208 451 K C 1.835 178.455 176.600 0.033 0.000 1.047 451 K CA 1.367 57.623 56.287 -0.052 0.000 0.927 451 K CB 0.134 32.678 32.500 0.073 0.000 0.716 451 K HN 0.164 nan 8.250 nan 0.000 0.450 452 K N 0.070 120.472 120.400 0.002 0.000 2.262 452 K HA 0.021 4.341 4.320 0.000 0.000 0.200 452 K C 1.900 178.523 176.600 0.038 0.000 1.049 452 K CA 0.685 56.991 56.287 0.031 0.000 0.979 452 K CB 0.252 32.766 32.500 0.024 0.000 0.773 452 K HN 0.259 nan 8.250 nan 0.000 0.474 453 L N -0.597 120.641 121.223 0.025 0.000 2.554 453 L HA 0.054 4.394 4.340 0.000 0.000 0.225 453 L C 2.061 178.988 176.870 0.095 0.000 1.104 453 L CA 0.061 54.926 54.840 0.042 0.000 0.866 453 L CB -0.255 41.818 42.059 0.023 0.000 1.047 453 L HN -0.014 nan 8.230 nan 0.000 0.468 454 Y N 1.825 122.106 120.300 -0.032 0.000 2.224 454 Y HA -0.278 4.272 4.550 -0.000 0.000 0.289 454 Y C 2.850 178.783 175.900 0.055 0.000 1.146 454 Y CA 1.096 59.210 58.100 0.023 0.000 1.182 454 Y CB -0.343 38.171 38.460 0.091 0.000 0.983 454 Y HN 0.287 nan 8.280 nan 0.000 0.524 455 S N -0.283 115.443 115.700 0.042 0.000 2.413 455 S HA -0.343 4.127 4.470 0.000 0.000 0.237 455 S C 1.608 176.160 174.600 -0.080 0.000 1.044 455 S CA 1.846 60.022 58.200 -0.041 0.000 1.024 455 S CB -0.758 62.452 63.200 0.016 0.000 0.829 455 S HN 0.713 nan 8.310 nan 0.000 0.475 456 Q N 0.483 120.253 119.800 -0.049 0.000 2.444 456 Q HA 0.254 4.594 4.340 0.000 0.000 0.206 456 Q C -0.408 175.555 176.000 -0.062 0.000 0.948 456 Q CA 0.053 55.831 55.803 -0.043 0.000 0.946 456 Q CB 0.118 28.847 28.738 -0.015 0.000 1.027 456 Q HN 0.396 nan 8.270 nan 0.000 0.513 457 V N 1.594 121.436 119.914 -0.121 0.000 2.408 457 V HA 0.054 4.174 4.120 0.000 0.000 0.267 457 V C 0.989 177.031 176.094 -0.086 0.000 1.047 457 V CA 0.582 62.826 62.300 -0.094 0.000 0.937 457 V CB 1.175 32.938 31.823 -0.101 0.000 0.999 457 V HN 0.378 nan 8.190 nan 0.000 0.472 458 T N -0.468 114.067 114.554 -0.032 0.000 2.980 458 T HA 0.217 4.567 4.350 0.000 0.000 0.252 458 T C 0.183 174.906 174.700 0.038 0.000 0.962 458 T CA 0.156 62.252 62.100 -0.006 0.000 0.932 458 T CB 0.456 69.314 68.868 -0.017 0.000 1.188 458 T HN 0.652 nan 8.240 nan 0.000 0.500 459 D N -0.079 120.318 120.400 -0.004 0.000 2.781 459 D HA 0.449 5.089 4.640 0.000 0.000 0.295 459 D C 1.356 177.431 176.300 -0.376 0.000 1.143 459 D CA -0.251 53.723 54.000 -0.043 0.000 1.076 459 D CB 0.700 41.467 40.800 -0.056 0.000 1.444 459 D HN 0.049 nan 8.370 nan 0.000 0.567 460 G N -0.788 107.594 108.800 -0.697 0.000 2.443 460 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 460 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 460 G C 0.971 175.562 174.900 -0.515 0.000 1.131 460 G CA 0.644 45.006 45.100 -1.230 0.000 0.775 460 G HN 0.528 nan 8.290 nan 0.000 0.547 461 D N 0.820 121.051 120.400 -0.281 0.000 2.123 461 D HA -0.110 4.530 4.640 0.000 0.000 0.200 461 D C 2.923 179.149 176.300 -0.124 0.000 0.976 461 D CA 1.424 55.327 54.000 -0.162 0.000 0.831 461 D CB 0.030 40.767 40.800 -0.106 0.000 0.974 461 D HN 0.397 nan 8.370 nan 0.000 0.469 462 S N -0.195 115.437 115.700 -0.113 0.000 2.383 462 S HA -0.062 4.408 4.470 0.000 0.000 0.227 462 S C 2.301 176.873 174.600 -0.046 0.000 1.026 462 S CA 1.375 59.535 58.200 -0.066 0.000 0.981 462 S CB -0.940 62.231 63.200 -0.049 0.000 0.818 462 S HN 0.224 nan 8.310 nan 0.000 0.472 463 G N 2.184 110.937 108.800 -0.078 0.000 2.476 463 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 463 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 463 G C 1.410 176.319 174.900 0.016 0.000 1.164 463 G CA 1.004 46.109 45.100 0.008 0.000 0.768 463 G HN 0.453 nan 8.290 nan 0.000 0.560 464 L N -0.067 121.125 121.223 -0.052 0.000 2.046 464 L HA -0.030 4.310 4.340 0.000 0.000 0.208 464 L C 2.981 179.852 176.870 0.000 0.000 1.077 464 L CA 1.587 56.416 54.840 -0.018 0.000 0.747 464 L CB -0.358 41.671 42.059 -0.049 0.000 0.896 464 L HN 0.285 nan 8.230 nan 0.000 0.432 465 R N -0.673 119.818 120.500 -0.015 0.000 2.073 465 R HA -0.153 4.187 4.340 0.000 0.000 0.234 465 R C 2.167 178.475 176.300 0.013 0.000 1.134 465 R CA 1.713 57.808 56.100 -0.008 0.000 0.952 465 R CB -0.227 30.059 30.300 -0.023 0.000 0.850 465 R HN 0.204 nan 8.270 nan 0.000 0.433 466 V N 1.267 121.197 119.914 0.026 0.000 2.332 466 V HA -0.288 3.832 4.120 0.000 0.000 0.248 466 V C 2.509 178.633 176.094 0.051 0.000 1.055 466 V CA 2.023 64.349 62.300 0.043 0.000 1.038 466 V CB -0.783 31.085 31.823 0.075 0.000 0.651 466 V HN 0.558 nan 8.190 nan 0.000 0.450 467 A N -0.521 122.338 122.820 0.064 0.000 1.902 467 A HA -0.172 4.148 4.320 0.000 0.000 0.217 467 A C 2.379 180.004 177.584 0.069 0.000 1.181 467 A CA 2.136 54.216 52.037 0.071 0.000 0.623 467 A CB -0.676 18.375 19.000 0.084 0.000 0.818 467 A HN 0.348 nan 8.150 nan 0.000 0.443 468 V N -0.210 119.741 119.914 0.063 0.000 2.515 468 V HA -0.224 3.896 4.120 0.000 0.000 0.250 468 V C 2.470 178.624 176.094 0.099 0.000 1.058 468 V CA 2.246 64.593 62.300 0.079 0.000 1.064 468 V CB -0.548 31.312 31.823 0.062 0.000 0.675 468 V HN 0.778 nan 8.190 nan 0.000 0.461 469 E N 0.186 120.427 120.200 0.069 0.000 2.106 469 E HA -0.164 4.186 4.350 0.000 0.000 0.192 469 E C 2.251 178.926 176.600 0.124 0.000 0.984 469 E CA 1.141 57.590 56.400 0.081 0.000 0.806 469 E CB -0.228 29.491 29.700 0.031 0.000 0.750 469 E HN 0.560 nan 8.360 nan 0.000 0.458 470 A N 1.002 123.871 122.820 0.081 0.000 1.908 470 A HA -0.170 4.150 4.320 0.000 0.000 0.218 470 A C 2.169 179.809 177.584 0.094 0.000 1.181 470 A CA 1.136 53.215 52.037 0.070 0.000 0.627 470 A CB -0.668 18.350 19.000 0.029 0.000 0.818 470 A HN 0.336 nan 8.150 nan 0.000 0.445 471 L N -2.199 119.085 121.223 0.102 0.000 2.201 471 L HA -0.153 4.187 4.340 0.000 0.000 0.212 471 L C 2.519 179.450 176.870 0.101 0.000 1.105 471 L CA 1.422 56.318 54.840 0.093 0.000 0.775 471 L CB -0.458 41.656 42.059 0.091 0.000 0.913 471 L HN 0.652 nan 8.230 nan 0.000 0.440 472 Y N 0.845 121.156 120.300 0.019 0.000 2.220 472 Y HA -0.228 4.322 4.550 -0.000 0.000 0.291 472 Y C 2.309 178.203 175.900 -0.011 0.000 1.129 472 Y CA 1.520 59.623 58.100 0.005 0.000 1.161 472 Y CB -0.001 38.466 38.460 0.012 0.000 0.997 472 Y HN 0.156 nan 8.280 nan 0.000 0.522 473 D N 0.167 120.644 120.400 0.127 0.000 2.178 473 D HA -0.158 4.482 4.640 0.000 0.000 0.201 473 D C 2.213 178.480 176.300 -0.056 0.000 0.980 473 D CA 1.299 55.321 54.000 0.036 0.000 0.842 473 D CB -0.358 40.503 40.800 0.102 0.000 0.948 473 D HN 0.501 nan 8.370 nan 0.000 0.472 474 A N 1.016 123.840 122.820 0.007 0.000 1.902 474 A HA -0.034 4.286 4.320 0.000 0.000 0.217 474 A C 2.289 179.802 177.584 -0.118 0.000 1.181 474 A CA 1.991 54.044 52.037 0.028 0.000 0.623 474 A CB -0.562 18.495 19.000 0.096 0.000 0.818 474 A HN 0.228 nan 8.150 nan 0.000 0.443 475 A N -0.688 122.039 122.820 -0.155 0.000 2.066 475 A HA -0.092 4.228 4.320 0.000 0.000 0.218 475 A C 1.783 179.191 177.584 -0.293 0.000 1.157 475 A CA 1.808 53.724 52.037 -0.203 0.000 0.670 475 A CB -0.440 18.435 19.000 -0.207 0.000 0.804 475 A HN 0.464 nan 8.150 nan 0.000 0.453 476 D N -0.193 119.986 120.400 -0.369 0.000 2.183 476 D HA -0.078 4.562 4.640 0.000 0.000 0.203 476 D C 0.804 176.894 176.300 -0.350 0.000 0.969 476 D CA 1.167 54.945 54.000 -0.371 0.000 0.842 476 D CB 0.013 40.603 40.800 -0.350 0.000 0.957 476 D HN 0.394 nan 8.370 nan 0.000 0.484 477 D N -0.719 119.374 120.400 -0.511 0.000 2.441 477 D HA 0.064 4.704 4.640 0.000 0.000 0.210 477 D C -0.417 175.465 176.300 -0.698 0.000 1.102 477 D CA 0.000 53.548 54.000 -0.754 0.000 0.840 477 D CB 0.854 40.788 40.800 -1.442 0.000 0.990 477 D HN 0.186 nan 8.370 nan 0.000 0.505 478 D N -0.303 119.837 120.400 -0.433 0.000 2.629 478 D HA 0.128 4.768 4.640 0.000 0.000 0.250 478 D C 1.010 177.249 176.300 -0.102 0.000 1.126 478 D CA -0.458 53.451 54.000 -0.152 0.000 0.852 478 D CB 1.572 42.389 40.800 0.029 0.000 1.335 478 D HN -0.208 nan 8.370 nan 0.000 0.518 479 S N 2.128 117.791 115.700 -0.062 0.000 2.527 479 S HA 0.080 4.550 4.470 0.000 0.000 0.222 479 S C 1.637 176.214 174.600 -0.039 0.000 0.985 479 S CA 0.353 58.517 58.200 -0.059 0.000 0.921 479 S CB 0.249 63.421 63.200 -0.046 0.000 0.772 479 S HN 0.429 nan 8.310 nan 0.000 0.529 480 A N 0.882 123.691 122.820 -0.018 0.000 2.218 480 A HA 0.359 4.679 4.320 0.000 0.000 0.209 480 A C 0.879 178.458 177.584 -0.009 0.000 1.168 480 A CA 0.195 52.227 52.037 -0.008 0.000 0.804 480 A CB -0.163 18.842 19.000 0.009 0.000 0.834 480 A HN 0.420 nan 8.150 nan 0.000 0.482 481 T N 0.417 114.959 114.554 -0.019 0.000 2.797 481 T HA 0.535 4.885 4.350 0.000 0.000 0.279 481 T C 0.262 174.932 174.700 -0.050 0.000 0.991 481 T CA -0.019 62.069 62.100 -0.021 0.000 0.979 481 T CB 1.535 70.399 68.868 -0.007 0.000 0.943 481 T HN 0.313 nan 8.240 nan 0.000 0.444 482 G N 1.460 110.234 108.800 -0.043 0.000 2.356 482 G HA2 0.576 4.536 3.960 0.000 0.000 0.298 482 G HA3 0.576 4.536 3.960 0.000 0.000 0.298 482 G C 0.398 175.256 174.900 -0.069 0.000 1.145 482 G CA -0.593 44.471 45.100 -0.060 0.000 0.850 482 G HN 0.856 nan 8.290 nan 0.000 0.487 483 G N 0.862 109.603 108.800 -0.099 0.000 2.525 483 G HA2 0.586 4.546 3.960 0.000 0.000 0.287 483 G HA3 0.586 4.546 3.960 0.000 0.000 0.287 483 G C -2.540 172.315 174.900 -0.076 0.000 1.350 483 G CA -1.096 43.949 45.100 -0.092 0.000 1.039 483 G HN 0.519 nan 8.290 nan 0.000 0.513 484 P HA 0.180 nan 4.420 nan 0.000 0.276 484 P C -0.991 176.136 177.300 -0.288 0.000 1.264 484 P CA -0.192 62.781 63.100 -0.210 0.000 0.769 484 P CB 1.002 32.690 31.700 -0.020 0.000 0.840 485 D N 3.552 123.705 120.400 -0.411 0.000 2.393 485 D HA 0.076 4.716 4.640 0.000 0.000 0.232 485 D C 0.968 177.062 176.300 -0.343 0.000 1.192 485 D CA -0.051 53.777 54.000 -0.286 0.000 0.882 485 D CB 0.467 41.141 40.800 -0.211 0.000 1.038 485 D HN 0.231 nan 8.370 nan 0.000 0.499 486 L N 3.074 124.181 121.223 -0.193 0.000 2.240 486 L HA -0.071 4.269 4.340 0.000 0.000 0.211 486 L C 2.242 179.091 176.870 -0.034 0.000 1.106 486 L CA 0.222 55.009 54.840 -0.088 0.000 0.793 486 L CB -0.063 42.002 42.059 0.009 0.000 0.927 486 L HN 0.309 nan 8.230 nan 0.000 0.446 487 V N 0.034 119.920 119.914 -0.046 0.000 2.295 487 V HA -0.251 3.869 4.120 0.000 0.000 0.246 487 V C 2.405 178.487 176.094 -0.020 0.000 1.049 487 V CA 1.781 64.067 62.300 -0.023 0.000 1.024 487 V CB -0.535 31.271 31.823 -0.027 0.000 0.648 487 V HN 0.414 nan 8.190 nan 0.000 0.447 488 R N -0.513 119.959 120.500 -0.047 0.000 2.280 488 R HA 0.235 4.575 4.340 0.000 0.000 0.195 488 R C 1.420 177.714 176.300 -0.011 0.000 0.935 488 R CA 0.604 56.685 56.100 -0.030 0.000 1.033 488 R CB 0.321 30.594 30.300 -0.044 0.000 0.964 488 R HN 0.600 nan 8.270 nan 0.000 0.489 489 G N 2.001 110.785 108.800 -0.026 0.000 2.272 489 G HA2 -0.252 3.708 3.960 0.000 0.000 0.280 489 G HA3 -0.252 3.708 3.960 0.000 0.000 0.280 489 G C -0.098 174.868 174.900 0.109 0.000 1.067 489 G CA 0.056 45.225 45.100 0.115 0.000 0.902 489 G HN 0.239 nan 8.290 nan 0.000 0.500 490 I N -0.539 119.902 120.570 -0.214 0.000 2.406 490 I HA 0.701 4.871 4.170 0.000 0.000 0.290 490 I C -0.127 175.761 176.117 -0.381 0.000 0.999 490 I CA -0.941 60.293 61.300 -0.109 0.000 1.124 490 I CB 1.245 39.190 38.000 -0.093 0.000 1.289 490 I HN -0.032 nan 8.210 nan 0.000 0.441 491 F N 5.140 125.096 119.950 0.011 0.000 2.640 491 F HA 0.601 5.128 4.527 -0.000 0.000 0.324 491 F C -2.330 173.476 175.800 0.011 0.000 1.077 491 F CA -2.651 55.359 58.000 0.016 0.000 0.965 491 F CB 0.765 39.774 39.000 0.016 0.000 1.351 491 F HN 0.190 nan 8.300 nan 0.000 0.487 492 P HA 0.118 nan 4.420 nan 0.000 0.268 492 P C -0.493 176.864 177.300 0.094 0.000 1.208 492 P CA -0.203 62.965 63.100 0.113 0.000 0.777 492 P CB 0.290 32.055 31.700 0.108 0.000 0.875 493 T N -0.700 113.880 114.554 0.043 0.000 2.909 493 T HA 0.737 5.087 4.350 0.000 0.000 0.286 493 T C -0.269 174.442 174.700 0.018 0.000 1.002 493 T CA -0.649 61.460 62.100 0.015 0.000 1.074 493 T CB 1.072 69.916 68.868 -0.040 0.000 0.984 493 T HN 0.465 nan 8.240 nan 0.000 0.495 494 A N 1.734 124.565 122.820 0.018 0.000 2.532 494 A HA 0.835 5.155 4.320 0.000 0.000 0.290 494 A C -1.095 176.507 177.584 0.030 0.000 1.143 494 A CA -0.864 51.191 52.037 0.030 0.000 0.728 494 A CB 1.886 20.909 19.000 0.038 0.000 1.317 494 A HN 0.905 nan 8.150 nan 0.000 0.414 495 V N 1.112 121.057 119.914 0.053 0.000 2.760 495 V HA 0.494 4.614 4.120 0.000 0.000 0.309 495 V C -0.920 175.230 176.094 0.094 0.000 1.077 495 V CA -0.277 62.061 62.300 0.064 0.000 0.910 495 V CB 1.869 33.736 31.823 0.074 0.000 1.008 495 V HN 0.748 nan 8.190 nan 0.000 0.424 496 I N 5.040 125.665 120.570 0.091 0.000 2.465 496 I HA 0.538 4.708 4.170 0.000 0.000 0.291 496 I C -0.936 175.259 176.117 0.130 0.000 1.014 496 I CA -0.525 60.858 61.300 0.139 0.000 1.093 496 I CB 2.052 40.124 38.000 0.120 0.000 1.267 496 I HN 0.438 nan 8.210 nan 0.000 0.431 497 I N 6.078 126.752 120.570 0.173 0.000 2.433 497 I HA 0.366 4.537 4.170 0.000 0.000 0.292 497 I C -0.624 175.539 176.117 0.076 0.000 1.001 497 I CA -0.434 60.941 61.300 0.126 0.000 1.119 497 I CB 1.674 39.791 38.000 0.194 0.000 1.289 497 I HN 0.583 nan 8.210 nan 0.000 0.438 498 D N 4.884 125.220 120.400 -0.106 0.000 2.744 498 D HA 0.348 4.988 4.640 0.000 0.000 0.304 498 D C 0.558 176.407 176.300 -0.750 0.000 1.179 498 D CA -0.637 53.152 54.000 -0.352 0.000 1.024 498 D CB 1.696 42.450 40.800 -0.077 0.000 1.453 498 D HN 0.406 nan 8.370 nan 0.000 0.529 499 A N 0.133 122.482 122.820 -0.785 0.000 1.940 499 A HA -0.207 4.113 4.320 0.000 0.000 0.219 499 A C 1.522 179.089 177.584 -0.027 0.000 1.176 499 A CA 1.968 53.714 52.037 -0.485 0.000 0.631 499 A CB -0.709 18.210 19.000 -0.136 0.000 0.814 499 A HN 0.555 nan 8.150 nan 0.000 0.446 500 D N -0.868 119.495 120.400 -0.062 0.000 2.117 500 D HA 0.264 4.904 4.640 0.000 0.000 0.197 500 D C 1.216 177.459 176.300 -0.095 0.000 0.987 500 D CA 1.704 55.691 54.000 -0.022 0.000 0.829 500 D CB -0.158 40.621 40.800 -0.036 0.000 0.961 500 D HN 0.655 nan 8.370 nan 0.000 0.460 501 G N -1.134 107.552 108.800 -0.190 0.000 2.369 501 G HA2 0.389 4.349 3.960 0.000 0.000 0.293 501 G HA3 0.389 4.349 3.960 0.000 0.000 0.293 501 G C -1.543 173.213 174.900 -0.241 0.000 1.301 501 G CA -0.294 44.527 45.100 -0.465 0.000 0.913 501 G HN 0.289 nan 8.290 nan 0.000 0.540 502 A N -0.745 121.937 122.820 -0.230 0.000 2.328 502 A HA 0.767 5.087 4.320 0.000 0.000 0.284 502 A C 0.038 177.595 177.584 -0.045 0.000 1.160 502 A CA -0.172 51.826 52.037 -0.066 0.000 0.818 502 A CB 0.810 19.800 19.000 -0.016 0.000 1.087 502 A HN 1.800 nan 8.150 nan 0.000 0.504 503 V N 2.578 122.489 119.914 -0.005 0.000 2.789 503 V HA 0.293 4.413 4.120 0.000 0.000 0.311 503 V C -0.594 175.510 176.094 0.017 0.000 1.073 503 V CA -1.054 61.245 62.300 -0.001 0.000 0.921 503 V CB 2.098 33.918 31.823 -0.005 0.000 1.009 503 V HN 0.897 nan 8.190 nan 0.000 0.426 504 D N 2.040 122.449 120.400 0.015 0.000 2.351 504 D HA 0.271 4.911 4.640 0.000 0.000 0.251 504 D C -0.247 176.058 176.300 0.009 0.000 1.137 504 D CA 0.116 54.127 54.000 0.017 0.000 0.879 504 D CB 2.140 42.951 40.800 0.018 0.000 1.181 504 D HN 0.281 nan 8.370 nan 0.000 0.448 505 V N 5.116 125.035 119.914 0.009 0.000 2.508 505 V HA 0.121 4.241 4.120 0.000 0.000 0.281 505 V C -1.878 174.209 176.094 -0.011 0.000 1.041 505 V CA -1.309 60.989 62.300 -0.002 0.000 1.016 505 V CB 0.717 32.540 31.823 -0.000 0.000 0.984 505 V HN 0.405 nan 8.190 nan 0.000 0.478 506 P HA 0.094 nan 4.420 nan 0.000 0.267 506 P C 0.859 178.130 177.300 -0.049 0.000 1.205 506 P CA -0.043 63.039 63.100 -0.029 0.000 0.765 506 P CB 0.646 32.325 31.700 -0.034 0.000 0.828 507 E N 1.966 122.139 120.200 -0.045 0.000 2.130 507 E HA -0.236 4.114 4.350 0.000 0.000 0.196 507 E C 1.344 177.841 176.600 -0.171 0.000 0.998 507 E CA 1.831 58.186 56.400 -0.074 0.000 0.806 507 E CB -0.100 29.584 29.700 -0.026 0.000 0.738 507 E HN 0.444 nan 8.360 nan 0.000 0.459 508 S N 0.532 116.153 115.700 -0.133 0.000 2.372 508 S HA -0.286 4.184 4.470 0.000 0.000 0.227 508 S C 1.946 176.442 174.600 -0.172 0.000 1.044 508 S CA 1.694 59.803 58.200 -0.152 0.000 1.050 508 S CB -0.439 62.706 63.200 -0.091 0.000 0.901 508 S HN 0.277 nan 8.310 nan 0.000 0.447 509 R N 0.951 121.375 120.500 -0.128 0.000 2.115 509 R HA 0.151 4.491 4.340 0.000 0.000 0.226 509 R C 2.160 178.381 176.300 -0.131 0.000 1.100 509 R CA 0.928 56.962 56.100 -0.111 0.000 0.980 509 R CB -0.341 29.914 30.300 -0.075 0.000 0.875 509 R HN 0.465 nan 8.270 nan 0.000 0.445 510 I N 0.311 120.792 120.570 -0.149 0.000 2.315 510 I HA -0.189 3.981 4.170 0.000 0.000 0.248 510 I C 2.426 178.390 176.117 -0.254 0.000 1.117 510 I CA 1.124 62.343 61.300 -0.134 0.000 1.404 510 I CB -0.418 37.540 38.000 -0.069 0.000 1.071 510 I HN 0.236 nan 8.210 nan 0.000 0.419 511 A N 0.629 123.124 122.820 -0.542 0.000 1.902 511 A HA -0.258 4.062 4.320 0.000 0.000 0.217 511 A C 2.384 179.788 177.584 -0.301 0.000 1.181 511 A CA 1.897 53.435 52.037 -0.831 0.000 0.623 511 A CB -0.636 17.752 19.000 -1.019 0.000 0.818 511 A HN 0.522 nan 8.150 nan 0.000 0.443 512 E N -0.022 120.054 120.200 -0.207 0.000 2.077 512 E HA -0.183 4.167 4.350 0.000 0.000 0.193 512 E C 1.956 178.509 176.600 -0.077 0.000 0.989 512 E CA 1.235 57.568 56.400 -0.112 0.000 0.800 512 E CB -0.233 29.409 29.700 -0.096 0.000 0.746 512 E HN 0.620 nan 8.360 nan 0.000 0.452 513 L N 0.548 121.724 121.223 -0.079 0.000 2.046 513 L HA -0.170 4.170 4.340 0.000 0.000 0.208 513 L C 2.751 179.600 176.870 -0.035 0.000 1.077 513 L CA 1.179 55.988 54.840 -0.052 0.000 0.747 513 L CB -0.470 41.565 42.059 -0.041 0.000 0.896 513 L HN 0.218 nan 8.230 nan 0.000 0.432 514 A N -0.154 122.670 122.820 0.007 0.000 1.877 514 A HA -0.222 4.098 4.320 0.000 0.000 0.216 514 A C 2.407 180.005 177.584 0.022 0.000 1.186 514 A CA 1.571 53.652 52.037 0.074 0.000 0.620 514 A CB -0.503 18.686 19.000 0.314 0.000 0.822 514 A HN 0.286 nan 8.150 nan 0.000 0.443 515 R N -0.770 119.752 120.500 0.035 0.000 2.081 515 R HA -0.095 4.245 4.340 0.000 0.000 0.235 515 R C 2.484 178.764 176.300 -0.035 0.000 1.131 515 R CA 1.196 57.305 56.100 0.015 0.000 0.960 515 R CB -0.399 29.912 30.300 0.019 0.000 0.856 515 R HN 0.526 nan 8.270 nan 0.000 0.436 516 A N 1.026 123.817 122.820 -0.047 0.000 1.902 516 A HA -0.160 4.160 4.320 0.000 0.000 0.217 516 A C 2.094 179.623 177.584 -0.092 0.000 1.181 516 A CA 1.302 53.304 52.037 -0.059 0.000 0.623 516 A CB -0.483 18.485 19.000 -0.054 0.000 0.818 516 A HN 0.223 nan 8.150 nan 0.000 0.443 517 I N -0.453 120.036 120.570 -0.135 0.000 2.226 517 I HA -0.244 3.926 4.170 0.000 0.000 0.245 517 I C 2.273 178.214 176.117 -0.294 0.000 1.100 517 I CA 1.322 62.486 61.300 -0.228 0.000 1.374 517 I CB -0.365 37.437 38.000 -0.329 0.000 1.057 517 I HN 0.288 nan 8.210 nan 0.000 0.413 518 I N 0.576 120.980 120.570 -0.278 0.000 2.315 518 I HA -0.243 3.927 4.170 0.000 0.000 0.248 518 I C 2.382 178.446 176.117 -0.089 0.000 1.117 518 I CA 1.479 62.660 61.300 -0.198 0.000 1.404 518 I CB -0.328 37.625 38.000 -0.077 0.000 1.071 518 I HN 0.236 nan 8.210 nan 0.000 0.419 519 E N 0.191 120.351 120.200 -0.067 0.000 2.107 519 E HA -0.180 4.170 4.350 0.000 0.000 0.191 519 E C 2.247 178.823 176.600 -0.041 0.000 0.982 519 E CA 1.263 57.640 56.400 -0.038 0.000 0.809 519 E CB -0.083 29.601 29.700 -0.026 0.000 0.756 519 E HN 0.353 nan 8.360 nan 0.000 0.459 520 S N 1.365 117.030 115.700 -0.058 0.000 2.372 520 S HA -0.236 4.234 4.470 0.000 0.000 0.227 520 S C 1.833 176.409 174.600 -0.039 0.000 1.044 520 S CA 1.396 59.566 58.200 -0.050 0.000 1.050 520 S CB -0.182 62.980 63.200 -0.063 0.000 0.901 520 S HN 0.195 nan 8.310 nan 0.000 0.447 521 R N 0.937 121.407 120.500 -0.050 0.000 2.313 521 R HA 0.281 4.621 4.340 0.000 0.000 0.199 521 R C 0.920 177.220 176.300 -0.001 0.000 0.958 521 R CA 0.107 56.196 56.100 -0.018 0.000 1.047 521 R CB -0.193 30.105 30.300 -0.003 0.000 0.955 521 R HN 0.270 nan 8.270 nan 0.000 0.481 522 S N 0.000 115.696 115.700 -0.007 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.201 58.200 0.002 0.000 1.107 522 S CB 0.000 63.200 63.200 0.000 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517