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 3h6f_1_N DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNX XXXXXXXXAL 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 0.000 174.733 174.700 0.054 0.000 1.109 302 T CA 0.000 62.132 62.100 0.054 0.000 1.349 302 T CB 0.000 68.911 68.868 0.071 0.000 0.612 303 I N 3.046 123.651 120.570 0.058 0.000 2.465 303 I HA 0.696 4.866 4.170 -0.000 0.000 0.291 303 I C 0.204 176.367 176.117 0.077 0.000 1.014 303 I CA -1.109 60.230 61.300 0.064 0.000 1.093 303 I CB 1.564 39.602 38.000 0.062 0.000 1.267 303 I HN 0.625 nan 8.210 nan 0.000 0.431 304 V N 2.111 122.077 119.914 0.086 0.000 2.864 304 V HA 1.058 5.178 4.120 -0.000 0.000 0.314 304 V C -0.332 175.830 176.094 0.114 0.000 1.073 304 V CA -0.705 61.656 62.300 0.101 0.000 0.956 304 V CB 1.822 33.705 31.823 0.099 0.000 1.023 304 V HN 0.953 nan 8.190 nan 0.000 0.435 305 A N 4.085 126.985 122.820 0.133 0.000 2.488 305 A HA 0.935 5.255 4.320 -0.000 0.000 0.298 305 A C -1.182 176.506 177.584 0.173 0.000 1.044 305 A CA -0.540 51.583 52.037 0.145 0.000 0.693 305 A CB 1.647 20.726 19.000 0.131 0.000 1.272 305 A HN 2.214 nan 8.150 nan 0.000 0.402 306 L N -1.151 120.191 121.223 0.199 0.000 2.466 306 L HA 0.827 5.167 4.340 -0.000 0.000 0.258 306 L C -0.747 176.279 176.870 0.260 0.000 0.973 306 L CA -0.852 54.139 54.840 0.251 0.000 0.826 306 L CB 1.515 43.769 42.059 0.325 0.000 1.372 306 L HN 0.461 nan 8.230 nan 0.000 0.409 307 K N 1.495 122.047 120.400 0.254 0.000 2.174 307 K HA 0.636 4.956 4.320 -0.000 0.000 0.275 307 K C -1.332 175.429 176.600 0.269 0.000 1.015 307 K CA -0.274 56.113 56.287 0.167 0.000 0.933 307 K CB 1.061 33.623 32.500 0.104 0.000 1.025 307 K HN 0.721 nan 8.250 nan 0.000 0.463 308 Y N 0.081 120.468 120.300 0.146 0.000 2.605 308 Y HA 0.597 5.147 4.550 -0.000 0.000 0.343 308 Y C -2.904 173.041 175.900 0.075 0.000 1.036 308 Y CA -3.780 54.374 58.100 0.090 0.000 1.065 308 Y CB 0.529 39.030 38.460 0.068 0.000 1.288 308 Y HN 0.409 nan 8.280 nan 0.000 0.481 309 P HA 0.236 nan 4.420 nan 0.000 0.265 309 P C 0.575 177.932 177.300 0.095 0.000 1.222 309 P CA 1.822 64.982 63.100 0.099 0.000 0.767 309 P CB 0.703 32.474 31.700 0.119 0.000 0.801 310 G N 2.121 110.913 108.800 -0.013 0.000 2.143 310 G HA2 0.014 3.974 3.960 -0.000 0.000 0.249 310 G HA3 0.014 3.974 3.960 -0.000 0.000 0.249 310 G C 0.353 175.213 174.900 -0.066 0.000 0.981 310 G CA -0.253 44.880 45.100 0.054 0.000 0.665 310 G HN 0.952 nan 8.290 nan 0.000 0.528 311 G N -2.484 105.964 108.800 -0.587 0.000 2.489 311 G HA2 0.689 4.649 3.960 -0.000 0.000 0.305 311 G HA3 0.689 4.649 3.960 -0.000 0.000 0.305 311 G C -1.540 172.913 174.900 -0.744 0.000 1.311 311 G CA 0.340 45.018 45.100 -0.705 0.000 0.813 311 G HN 1.483 nan 8.290 nan 0.000 0.480 312 V N -0.925 118.860 119.914 -0.216 0.000 2.971 312 V HA 0.809 4.928 4.120 -0.000 0.000 0.309 312 V C -1.176 175.087 176.094 0.281 0.000 1.130 312 V CA -0.691 61.637 62.300 0.047 0.000 0.964 312 V CB 1.865 33.730 31.823 0.071 0.000 1.029 312 V HN 1.372 nan 8.190 nan 0.000 0.427 313 V N 7.472 127.568 119.914 0.303 0.000 2.735 313 V HA 0.756 4.876 4.120 -0.000 0.000 0.310 313 V C -0.721 175.479 176.094 0.177 0.000 1.061 313 V CA -0.532 61.916 62.300 0.246 0.000 0.913 313 V CB 1.863 33.824 31.823 0.231 0.000 1.005 313 V HN 1.000 nan 8.190 nan 0.000 0.428 314 M N 6.324 126.008 119.600 0.140 0.000 2.327 314 M HA 0.871 5.351 4.480 -0.000 0.000 0.298 314 M C -1.024 175.330 176.300 0.091 0.000 1.065 314 M CA -0.370 55.002 55.300 0.119 0.000 0.916 314 M CB 1.780 34.454 32.600 0.123 0.000 1.630 314 M HN 0.904 nan 8.290 nan 0.000 0.442 315 A N 3.075 125.947 122.820 0.085 0.000 2.475 315 A HA 0.965 5.285 4.320 -0.000 0.000 0.301 315 A C -0.812 176.810 177.584 0.063 0.000 1.059 315 A CA -0.514 51.563 52.037 0.068 0.000 0.710 315 A CB 1.859 20.902 19.000 0.072 0.000 1.288 315 A HN 0.942 nan 8.150 nan 0.000 0.408 316 G N 0.953 109.782 108.800 0.047 0.000 2.612 316 G HA2 0.571 4.531 3.960 -0.000 0.000 0.298 316 G HA3 0.571 4.531 3.960 -0.000 0.000 0.298 316 G C -0.899 174.025 174.900 0.040 0.000 1.336 316 G CA -0.359 44.767 45.100 0.043 0.000 0.953 316 G HN 0.886 nan 8.290 nan 0.000 0.482 317 D N -0.030 120.393 120.400 0.040 0.000 2.384 317 D HA 0.148 4.787 4.640 -0.000 0.000 0.244 317 D C 0.185 176.496 176.300 0.018 0.000 1.251 317 D CA -0.471 53.548 54.000 0.031 0.000 0.961 317 D CB 1.263 42.078 40.800 0.025 0.000 1.116 317 D HN 0.226 nan 8.370 nan 0.000 0.484 318 R N -0.298 120.206 120.500 0.006 0.000 2.472 318 R HA 0.155 4.495 4.340 -0.000 0.000 0.279 318 R C 0.669 176.966 176.300 -0.005 0.000 0.953 318 R CA -0.388 55.711 56.100 -0.002 0.000 1.088 318 R CB -0.197 30.094 30.300 -0.016 0.000 1.197 318 R HN 0.486 nan 8.270 nan 0.000 0.536 319 R N 1.421 121.919 120.500 -0.004 0.000 2.500 319 R HA 0.314 4.653 4.340 -0.000 0.000 0.277 319 R C -0.618 175.685 176.300 0.004 0.000 1.026 319 R CA -0.064 56.032 56.100 -0.006 0.000 1.058 319 R CB 0.997 31.289 30.300 -0.013 0.000 1.078 319 R HN 0.076 nan 8.270 nan 0.000 0.509 320 S N 0.878 116.580 115.700 0.003 0.000 2.548 320 S HA 0.462 4.932 4.470 -0.000 0.000 0.276 320 S C -0.852 173.750 174.600 0.003 0.000 1.129 320 S CA -0.751 57.454 58.200 0.008 0.000 0.931 320 S CB 1.878 65.087 63.200 0.014 0.000 1.068 320 S HN 0.722 nan 8.310 nan 0.000 0.480 321 T N -0.281 114.275 114.554 0.004 0.000 2.924 321 T HA 0.695 5.045 4.350 -0.000 0.000 0.291 321 T C -0.793 173.909 174.700 0.003 0.000 1.045 321 T CA -0.683 61.418 62.100 0.002 0.000 1.015 321 T CB 1.810 70.678 68.868 0.000 0.000 1.103 321 T HN 0.613 nan 8.240 nan 0.000 0.496 322 Q N 0.566 120.367 119.800 0.002 0.000 2.798 322 Q HA 0.528 4.868 4.340 -0.000 0.000 0.250 322 Q C 0.827 176.828 176.000 0.001 0.000 1.006 322 Q CA 0.807 56.611 55.803 0.002 0.000 0.759 322 Q CB 0.046 28.785 28.738 0.002 0.000 1.201 322 Q HN 1.344 nan 8.270 nan 0.000 0.486 323 G N 2.777 111.578 108.800 0.002 0.000 2.687 323 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.303 323 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.303 323 G C 0.728 175.628 174.900 0.001 0.000 1.209 323 G CA 0.399 45.500 45.100 0.002 0.000 0.968 323 G HN 0.528 nan 8.290 nan 0.000 0.549 324 N N 0.888 119.587 118.700 -0.001 0.000 2.282 324 N HA 0.284 5.024 4.740 -0.000 0.000 0.185 324 N C 0.965 176.472 175.510 -0.005 0.000 1.099 324 N CA 0.344 53.392 53.050 -0.003 0.000 0.878 324 N CB 0.055 38.540 38.487 -0.004 0.000 0.993 324 N HN 0.560 nan 8.380 nan 0.000 0.481 325 M N 0.815 120.413 119.600 -0.004 0.000 2.216 325 M HA 0.292 4.772 4.480 -0.000 0.000 0.356 325 M C -0.063 176.234 176.300 -0.006 0.000 1.205 325 M CA -0.202 55.095 55.300 -0.005 0.000 1.122 325 M CB 1.657 34.255 32.600 -0.004 0.000 1.571 325 M HN -0.187 nan 8.290 nan 0.000 0.464 326 I N 2.313 122.878 120.570 -0.008 0.000 2.379 326 I HA 0.014 4.184 4.170 -0.000 0.000 0.290 326 I C 1.048 177.161 176.117 -0.007 0.000 1.063 326 I CA 0.060 61.354 61.300 -0.010 0.000 1.351 326 I CB 0.891 38.882 38.000 -0.015 0.000 1.410 326 I HN 0.854 nan 8.210 nan 0.000 0.505 327 S N 3.532 119.230 115.700 -0.003 0.000 2.502 327 S HA 0.294 4.764 4.470 -0.000 0.000 0.215 327 S C 0.670 175.270 174.600 0.001 0.000 1.009 327 S CA -0.059 58.141 58.200 -0.000 0.000 0.908 327 S CB 0.562 63.764 63.200 0.003 0.000 0.801 327 S HN 0.689 nan 8.310 nan 0.000 0.505 328 G N -0.044 108.756 108.800 -0.000 0.000 2.706 328 G HA2 0.623 4.583 3.960 -0.000 0.000 0.297 328 G HA3 0.623 4.583 3.960 -0.000 0.000 0.297 328 G C -0.348 174.547 174.900 -0.007 0.000 1.403 328 G CA -0.912 44.188 45.100 0.001 0.000 0.954 328 G HN 0.108 nan 8.290 nan 0.000 0.500 329 R N -0.242 120.252 120.500 -0.010 0.000 2.517 329 R HA 0.191 4.530 4.340 -0.000 0.000 0.265 329 R C -0.189 176.097 176.300 -0.024 0.000 0.921 329 R CA -0.099 55.987 56.100 -0.024 0.000 1.054 329 R CB 1.239 31.519 30.300 -0.033 0.000 1.340 329 R HN 0.473 nan 8.270 nan 0.000 0.551 330 D N 1.187 121.583 120.400 -0.008 0.000 2.538 330 D HA 0.098 4.738 4.640 -0.000 0.000 0.231 330 D C -0.387 175.922 176.300 0.015 0.000 1.229 330 D CA 0.106 54.106 54.000 -0.000 0.000 0.828 330 D CB 1.407 42.211 40.800 0.006 0.000 1.035 330 D HN -0.123 nan 8.370 nan 0.000 0.495 331 V N 1.723 121.647 119.914 0.017 0.000 2.450 331 V HA 0.012 4.132 4.120 -0.000 0.000 0.281 331 V C 0.851 176.961 176.094 0.028 0.000 1.019 331 V CA 0.114 62.435 62.300 0.034 0.000 1.062 331 V CB 0.552 32.395 31.823 0.034 0.000 0.979 331 V HN 0.030 nan 8.190 nan 0.000 0.477 332 R N 4.598 125.123 120.500 0.041 0.000 2.202 332 R HA 0.325 4.665 4.340 -0.000 0.000 0.334 332 R C 0.646 176.952 176.300 0.011 0.000 1.036 332 R CA -0.338 55.737 56.100 -0.043 0.000 0.878 332 R CB 0.525 30.759 30.300 -0.110 0.000 1.067 332 R HN 0.689 nan 8.270 nan 0.000 0.457 333 K N 2.283 122.666 120.400 -0.029 0.000 2.380 333 K HA 0.166 4.486 4.320 -0.000 0.000 0.198 333 K C -0.379 176.256 176.600 0.058 0.000 1.070 333 K CA 0.041 56.372 56.287 0.073 0.000 1.040 333 K CB 1.337 33.873 32.500 0.060 0.000 0.903 333 K HN 0.244 nan 8.250 nan 0.000 0.549 334 V N 1.956 121.792 119.914 -0.130 0.000 2.417 334 V HA 0.351 4.471 4.120 -0.000 0.000 0.291 334 V C -1.165 174.749 176.094 -0.300 0.000 1.024 334 V CA -0.770 61.483 62.300 -0.078 0.000 0.861 334 V CB 0.636 32.438 31.823 -0.035 0.000 0.985 334 V HN 0.053 nan 8.190 nan 0.000 0.436 335 Y N 3.419 123.779 120.300 0.100 0.000 2.477 335 Y HA 0.577 5.127 4.550 -0.000 0.000 0.347 335 Y C 0.163 176.129 175.900 0.110 0.000 0.981 335 Y CA -0.842 57.316 58.100 0.097 0.000 1.033 335 Y CB 1.931 40.452 38.460 0.101 0.000 1.245 335 Y HN 0.466 nan 8.280 nan 0.000 0.455 336 I N 2.502 123.214 120.570 0.236 0.000 2.533 336 I HA 0.034 4.204 4.170 -0.000 0.000 0.284 336 I C 0.943 177.173 176.117 0.189 0.000 1.109 336 I CA 0.406 61.810 61.300 0.174 0.000 1.412 336 I CB 1.040 39.103 38.000 0.105 0.000 1.396 336 I HN 0.862 nan 8.210 nan 0.000 0.543 337 T N 0.226 114.893 114.554 0.187 0.000 3.015 337 T HA 0.124 4.474 4.350 -0.000 0.000 0.250 337 T C 0.160 174.891 174.700 0.052 0.000 1.057 337 T CA -0.014 62.178 62.100 0.153 0.000 1.066 337 T CB 0.049 69.083 68.868 0.276 0.000 0.959 337 T HN 0.740 nan 8.240 nan 0.000 0.488 338 D N -0.399 120.039 120.400 0.063 0.000 2.779 338 D HA 0.135 4.774 4.640 -0.000 0.000 0.331 338 D C -0.421 175.886 176.300 0.012 0.000 1.331 338 D CA -0.557 53.461 54.000 0.029 0.000 0.866 338 D CB 0.288 41.099 40.800 0.018 0.000 1.409 338 D HN -0.207 nan 8.370 nan 0.000 0.486 339 D N -1.002 119.376 120.400 -0.036 0.000 2.228 339 D HA -0.143 4.497 4.640 -0.000 0.000 0.203 339 D C 0.396 176.395 176.300 -0.503 0.000 0.988 339 D CA 1.538 55.387 54.000 -0.253 0.000 0.864 339 D CB 0.118 40.746 40.800 -0.287 0.000 0.928 339 D HN 0.365 nan 8.370 nan 0.000 0.469 340 Y N -0.620 119.739 120.300 0.098 0.000 2.641 340 Y HA 0.154 4.704 4.550 -0.000 0.000 0.248 340 Y C 0.494 176.516 175.900 0.204 0.000 1.170 340 Y CA -0.338 57.847 58.100 0.141 0.000 1.201 340 Y CB 0.758 39.319 38.460 0.169 0.000 1.232 340 Y HN -0.191 nan 8.280 nan 0.000 0.537 341 T N -1.689 113.031 114.554 0.276 0.000 2.896 341 T HA 0.922 5.272 4.350 -0.000 0.000 0.297 341 T C -0.754 174.097 174.700 0.251 0.000 1.108 341 T CA -0.886 61.401 62.100 0.312 0.000 1.004 341 T CB 2.317 71.409 68.868 0.374 0.000 1.159 341 T HN 0.064 nan 8.240 nan 0.000 0.499 342 A N 1.490 124.470 122.820 0.268 0.000 2.520 342 A HA 0.886 5.206 4.320 -0.000 0.000 0.298 342 A C -0.086 177.650 177.584 0.253 0.000 1.051 342 A CA -0.803 51.376 52.037 0.238 0.000 0.690 342 A CB 1.540 20.648 19.000 0.181 0.000 1.281 342 A HN 1.470 nan 8.150 nan 0.000 0.402 343 T N -0.869 113.844 114.554 0.264 0.000 2.885 343 T HA 0.830 5.180 4.350 -0.000 0.000 0.285 343 T C -0.015 174.810 174.700 0.207 0.000 1.019 343 T CA -0.232 62.009 62.100 0.236 0.000 1.010 343 T CB 1.926 70.956 68.868 0.270 0.000 1.022 343 T HN 1.754 nan 8.240 nan 0.000 0.466 344 G N 1.716 110.603 108.800 0.145 0.000 2.707 344 G HA2 0.640 4.600 3.960 -0.000 0.000 0.299 344 G HA3 0.640 4.600 3.960 -0.000 0.000 0.299 344 G C -1.152 173.779 174.900 0.051 0.000 1.442 344 G CA -0.823 44.344 45.100 0.111 0.000 1.009 344 G HN 0.854 nan 8.290 nan 0.000 0.515 345 I N 1.857 122.450 120.570 0.038 0.000 2.465 345 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 345 I C 0.444 176.561 176.117 -0.001 0.000 1.014 345 I CA -1.012 60.266 61.300 -0.038 0.000 1.093 345 I CB 2.305 40.243 38.000 -0.103 0.000 1.267 345 I HN 0.584 nan 8.210 nan 0.000 0.431 346 A N 5.413 128.226 122.820 -0.012 0.000 3.056 346 A HA 0.671 4.991 4.320 -0.000 0.000 0.274 346 A C 0.462 178.044 177.584 -0.003 0.000 1.661 346 A CA -0.026 52.015 52.037 0.006 0.000 1.363 346 A CB -0.595 18.412 19.000 0.011 0.000 1.139 346 A HN 0.966 nan 8.150 nan 0.000 0.598 347 G N -0.307 108.496 108.800 0.004 0.000 2.947 347 G HA2 0.588 4.548 3.960 -0.000 0.000 0.293 347 G HA3 0.588 4.548 3.960 -0.000 0.000 0.293 347 G C 0.066 174.979 174.900 0.022 0.000 1.243 347 G CA 0.270 45.372 45.100 0.003 0.000 0.802 347 G HN 0.736 nan 8.290 nan 0.000 0.560 348 T N -1.653 112.914 114.554 0.022 0.000 2.813 348 T HA 0.468 4.818 4.350 -0.000 0.000 0.297 348 T C 1.809 176.543 174.700 0.056 0.000 1.036 348 T CA 0.850 62.970 62.100 0.033 0.000 1.044 348 T CB 1.262 70.145 68.868 0.026 0.000 0.993 348 T HN 1.346 nan 8.240 nan 0.000 0.535 349 A N 1.254 124.112 122.820 0.064 0.000 1.940 349 A HA 0.126 4.446 4.320 -0.000 0.000 0.219 349 A C 2.643 180.280 177.584 0.088 0.000 1.176 349 A CA 1.952 54.047 52.037 0.096 0.000 0.631 349 A CB -1.547 17.503 19.000 0.085 0.000 0.814 349 A HN 1.235 nan 8.150 nan 0.000 0.446 350 A N -0.686 122.167 122.820 0.054 0.000 1.873 350 A HA 0.025 4.345 4.320 -0.000 0.000 0.215 350 A C 2.223 179.831 177.584 0.039 0.000 1.186 350 A CA 1.698 53.756 52.037 0.035 0.000 0.616 350 A CB -0.973 18.042 19.000 0.025 0.000 0.823 350 A HN 0.395 nan 8.150 nan 0.000 0.442 351 V N -0.026 119.916 119.914 0.046 0.000 2.343 351 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 351 V C 3.038 179.184 176.094 0.086 0.000 1.051 351 V CA 1.954 64.287 62.300 0.055 0.000 1.036 351 V CB -1.192 30.643 31.823 0.021 0.000 0.654 351 V HN 0.622 nan 8.190 nan 0.000 0.451 352 A N -0.676 122.200 122.820 0.093 0.000 1.873 352 A HA -0.168 4.151 4.320 -0.000 0.000 0.215 352 A C 2.447 180.096 177.584 0.109 0.000 1.186 352 A CA 2.083 54.213 52.037 0.155 0.000 0.616 352 A CB -0.737 18.403 19.000 0.233 0.000 0.823 352 A HN 0.320 nan 8.150 nan 0.000 0.442 353 V N -0.109 119.785 119.914 -0.035 0.000 2.453 353 V HA -0.124 3.996 4.120 -0.000 0.000 0.247 353 V C 2.368 178.338 176.094 -0.207 0.000 1.048 353 V CA 2.228 64.294 62.300 -0.391 0.000 1.049 353 V CB -0.498 31.121 31.823 -0.340 0.000 0.672 353 V HN 0.533 nan 8.190 nan 0.000 0.457 354 E N -0.574 119.594 120.200 -0.054 0.000 2.106 354 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 354 E C 1.913 178.515 176.600 0.004 0.000 0.984 354 E CA 1.312 57.696 56.400 -0.025 0.000 0.806 354 E CB -0.338 29.366 29.700 0.006 0.000 0.750 354 E HN 0.690 nan 8.360 nan 0.000 0.458 355 F N 1.487 121.398 119.950 -0.064 0.000 2.084 355 F HA -0.115 4.412 4.527 -0.000 0.000 0.296 355 F C 2.311 178.106 175.800 -0.009 0.000 1.111 355 F CA 1.451 59.424 58.000 -0.044 0.000 1.224 355 F CB -0.299 38.670 39.000 -0.052 0.000 0.991 355 F HN -0.010 nan 8.300 nan 0.000 0.471 356 A N 0.327 123.248 122.820 0.169 0.000 1.908 356 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 356 A C 2.335 179.929 177.584 0.016 0.000 1.181 356 A CA 1.920 54.037 52.037 0.134 0.000 0.627 356 A CB -0.896 18.161 19.000 0.096 0.000 0.818 356 A HN 0.465 nan 8.150 nan 0.000 0.445 357 R N -1.019 119.431 120.500 -0.085 0.000 2.081 357 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 357 R C 2.043 178.291 176.300 -0.086 0.000 1.131 357 R CA 1.655 57.700 56.100 -0.092 0.000 0.960 357 R CB -0.367 29.863 30.300 -0.116 0.000 0.856 357 R HN 0.434 nan 8.270 nan 0.000 0.436 358 L N -0.006 121.143 121.223 -0.123 0.000 2.056 358 L HA -0.147 4.192 4.340 -0.000 0.000 0.207 358 L C 1.976 178.774 176.870 -0.120 0.000 1.078 358 L CA 1.668 56.419 54.840 -0.149 0.000 0.749 358 L CB -0.789 41.142 42.059 -0.214 0.000 0.901 358 L HN 0.212 nan 8.230 nan 0.000 0.433 359 Y N 0.168 120.291 120.300 -0.294 0.000 2.200 359 Y HA -0.113 4.437 4.550 -0.000 0.000 0.290 359 Y C 2.374 178.212 175.900 -0.103 0.000 1.137 359 Y CA 1.323 59.285 58.100 -0.229 0.000 1.163 359 Y CB -0.651 37.668 38.460 -0.236 0.000 0.988 359 Y HN 0.235 nan 8.280 nan 0.000 0.518 360 A N -0.779 121.977 122.820 -0.106 0.000 1.902 360 A HA -0.139 4.180 4.320 -0.000 0.000 0.217 360 A C 2.384 179.892 177.584 -0.125 0.000 1.181 360 A CA 1.952 53.906 52.037 -0.138 0.000 0.623 360 A CB -1.283 17.696 19.000 -0.035 0.000 0.818 360 A HN 0.307 nan 8.150 nan 0.000 0.443 361 V N -0.173 119.685 119.914 -0.095 0.000 2.343 361 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 361 V C 2.526 178.585 176.094 -0.059 0.000 1.051 361 V CA 2.399 64.659 62.300 -0.067 0.000 1.036 361 V CB -0.639 31.136 31.823 -0.079 0.000 0.654 361 V HN 0.784 nan 8.190 nan 0.000 0.451 362 E N 0.078 120.214 120.200 -0.107 0.000 2.077 362 E HA -0.196 4.153 4.350 -0.000 0.000 0.193 362 E C 2.172 178.746 176.600 -0.044 0.000 0.989 362 E CA 1.373 57.730 56.400 -0.072 0.000 0.800 362 E CB -0.167 29.480 29.700 -0.087 0.000 0.746 362 E HN 0.548 nan 8.360 nan 0.000 0.452 363 L N 0.303 121.407 121.223 -0.199 0.000 2.056 363 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 363 L C 2.631 179.501 176.870 -0.001 0.000 1.078 363 L CA 1.492 56.232 54.840 -0.167 0.000 0.749 363 L CB -0.388 41.475 42.059 -0.326 0.000 0.901 363 L HN 0.264 nan 8.230 nan 0.000 0.433 364 E N -0.962 119.238 120.200 -0.000 0.000 2.208 364 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 364 E C 2.157 178.809 176.600 0.087 0.000 0.988 364 E CA 0.402 56.826 56.400 0.041 0.000 0.828 364 E CB 0.087 29.798 29.700 0.018 0.000 0.763 364 E HN 0.457 nan 8.360 nan 0.000 0.478 365 H N -0.780 118.293 119.070 0.005 0.000 2.357 365 H HA -0.182 4.373 4.556 -0.000 0.000 0.301 365 H C 1.863 177.208 175.328 0.029 0.000 1.082 365 H CA 1.720 57.773 56.048 0.008 0.000 1.342 365 H CB -0.069 29.695 29.762 0.003 0.000 1.389 365 H HN 0.294 nan 8.280 nan 0.000 0.511 366 Y N 1.634 121.924 120.300 -0.017 0.000 2.145 366 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 366 Y C 2.785 178.639 175.900 -0.076 0.000 1.145 366 Y CA 2.051 60.111 58.100 -0.067 0.000 1.148 366 Y CB -0.244 38.201 38.460 -0.024 0.000 0.981 366 Y HN 0.277 nan 8.280 nan 0.000 0.507 367 E N 0.140 120.407 120.200 0.111 0.000 2.085 367 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 367 E C 2.010 178.567 176.600 -0.072 0.000 0.994 367 E CA 1.554 57.982 56.400 0.046 0.000 0.801 367 E CB -0.040 29.712 29.700 0.088 0.000 0.743 367 E HN 0.497 nan 8.360 nan 0.000 0.453 368 K N -0.038 120.308 120.400 -0.090 0.000 2.155 368 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 368 K C 2.235 178.730 176.600 -0.175 0.000 1.052 368 K CA 0.697 56.919 56.287 -0.109 0.000 0.948 368 K CB 0.052 32.501 32.500 -0.085 0.000 0.728 368 K HN 0.203 nan 8.250 nan 0.000 0.448 369 L N 0.813 121.869 121.223 -0.278 0.000 2.095 369 L HA -0.110 4.230 4.340 -0.000 0.000 0.204 369 L C 1.728 178.416 176.870 -0.303 0.000 1.080 369 L CA 0.999 55.653 54.840 -0.310 0.000 0.759 369 L CB -0.018 41.795 42.059 -0.410 0.000 0.914 369 L HN 0.128 nan 8.230 nan 0.000 0.439 370 E N -0.697 119.255 120.200 -0.414 0.000 2.481 370 E HA 0.127 4.477 4.350 -0.000 0.000 0.198 370 E C 1.542 178.019 176.600 -0.206 0.000 1.027 370 E CA 0.759 56.934 56.400 -0.375 0.000 0.900 370 E CB 0.855 30.155 29.700 -0.667 0.000 0.993 370 E HN 0.435 nan 8.360 nan 0.000 0.482 371 G N 1.255 109.964 108.800 -0.151 0.000 2.304 371 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.252 371 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.252 371 G C 0.559 175.452 174.900 -0.012 0.000 1.014 371 G CA 0.641 45.701 45.100 -0.066 0.000 0.619 371 G HN 0.331 nan 8.290 nan 0.000 0.525 372 V N -2.139 117.781 119.914 0.011 0.000 2.914 372 V HA 0.911 5.030 4.120 -0.000 0.000 0.314 372 V C -2.280 173.936 176.094 0.202 0.000 1.084 372 V CA -2.165 60.194 62.300 0.099 0.000 0.963 372 V CB 2.246 34.131 31.823 0.104 0.000 1.025 372 V HN 0.187 nan 8.190 nan 0.000 0.432 373 P HA 0.366 nan 4.420 nan 0.000 0.276 373 P C -0.306 177.122 177.300 0.213 0.000 1.252 373 P CA -0.486 62.756 63.100 0.236 0.000 0.802 373 P CB 1.082 32.888 31.700 0.177 0.000 1.035 374 L N 0.721 121.953 121.223 0.015 0.000 2.467 374 L HA 0.114 4.454 4.340 -0.000 0.000 0.270 374 L C 1.632 178.480 176.870 -0.037 0.000 1.205 374 L CA 0.067 54.773 54.840 -0.223 0.000 0.828 374 L CB 0.002 41.780 42.059 -0.468 0.000 1.101 374 L HN 0.518 nan 8.230 nan 0.000 0.479 375 T N -1.557 112.973 114.554 -0.039 0.000 2.766 375 T HA 0.013 4.363 4.350 -0.000 0.000 0.295 375 T C 0.929 175.639 174.700 0.017 0.000 1.024 375 T CA -0.254 61.883 62.100 0.062 0.000 1.018 375 T CB 0.411 69.299 68.868 0.033 0.000 1.002 375 T HN 0.419 nan 8.240 nan 0.000 0.532 376 F N 1.513 121.465 119.950 0.003 0.000 2.126 376 F HA 0.004 4.531 4.527 -0.000 0.000 0.299 376 F C 2.649 178.410 175.800 -0.065 0.000 1.096 376 F CA 1.746 59.734 58.000 -0.019 0.000 1.255 376 F CB -1.036 37.950 39.000 -0.023 0.000 0.997 376 F HN 0.768 nan 8.300 nan 0.000 0.479 377 A N -0.079 122.680 122.820 -0.102 0.000 1.940 377 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 377 A C 2.491 179.899 177.584 -0.295 0.000 1.176 377 A CA 1.710 53.626 52.037 -0.201 0.000 0.631 377 A CB -1.733 17.216 19.000 -0.084 0.000 0.814 377 A HN 0.485 nan 8.150 nan 0.000 0.446 378 G N -0.562 108.094 108.800 -0.239 0.000 2.403 378 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 378 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 378 G C 1.653 176.385 174.900 -0.279 0.000 1.154 378 G CA 0.933 45.881 45.100 -0.253 0.000 0.784 378 G HN 0.569 nan 8.290 nan 0.000 0.538 379 K N -0.102 120.106 120.400 -0.321 0.000 2.057 379 K HA 0.055 4.375 4.320 -0.000 0.000 0.207 379 K C 2.375 178.864 176.600 -0.185 0.000 1.049 379 K CA 0.854 56.997 56.287 -0.241 0.000 0.931 379 K CB -0.193 32.120 32.500 -0.313 0.000 0.714 379 K HN 0.333 nan 8.250 nan 0.000 0.440 380 I N 1.171 121.486 120.570 -0.426 0.000 2.252 380 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 380 I C 2.210 178.121 176.117 -0.343 0.000 1.102 380 I CA 0.881 61.936 61.300 -0.408 0.000 1.385 380 I CB -0.345 37.256 38.000 -0.666 0.000 1.064 380 I HN 0.166 nan 8.210 nan 0.000 0.414 381 N N 1.142 119.622 118.700 -0.366 0.000 2.104 381 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 381 N C 1.978 177.425 175.510 -0.105 0.000 1.024 381 N CA 1.454 54.352 53.050 -0.253 0.000 0.853 381 N CB -0.003 38.359 38.487 -0.208 0.000 1.008 381 N HN 0.085 nan 8.380 nan 0.000 0.424 382 R N -0.104 120.354 120.500 -0.070 0.000 2.092 382 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 382 R C 1.957 178.292 176.300 0.058 0.000 1.119 382 R CA 0.517 56.624 56.100 0.012 0.000 0.970 382 R CB -0.986 29.333 30.300 0.032 0.000 0.864 382 R HN 0.313 nan 8.270 nan 0.000 0.440 383 L N 0.819 122.072 121.223 0.051 0.000 2.056 383 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 383 L C 2.224 179.067 176.870 -0.045 0.000 1.078 383 L CA 1.832 56.600 54.840 -0.119 0.000 0.749 383 L CB -0.664 41.251 42.059 -0.240 0.000 0.901 383 L HN 0.111 nan 8.230 nan 0.000 0.433 384 A N -0.512 122.371 122.820 0.104 0.000 1.933 384 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 384 A C 2.256 179.911 177.584 0.119 0.000 1.175 384 A CA 1.961 54.146 52.037 0.247 0.000 0.628 384 A CB -0.807 18.354 19.000 0.269 0.000 0.814 384 A HN 0.494 nan 8.150 nan 0.000 0.444 385 I N -1.291 119.312 120.570 0.055 0.000 2.315 385 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 385 I C 2.689 178.814 176.117 0.015 0.000 1.117 385 I CA 1.314 62.637 61.300 0.038 0.000 1.404 385 I CB -0.172 37.841 38.000 0.021 0.000 1.071 385 I HN 0.372 nan 8.210 nan 0.000 0.419 386 M N -0.088 119.503 119.600 -0.015 0.000 2.132 386 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 386 M C 2.256 178.563 176.300 0.013 0.000 1.065 386 M CA 1.498 56.770 55.300 -0.048 0.000 1.122 386 M CB 0.108 32.614 32.600 -0.156 0.000 1.365 386 M HN 0.047 nan 8.290 nan 0.000 0.411 387 V N 0.059 119.971 119.914 -0.003 0.000 2.358 387 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 387 V C 2.175 178.265 176.094 -0.006 0.000 1.047 387 V CA 1.717 63.986 62.300 -0.052 0.000 1.035 387 V CB -0.711 30.856 31.823 -0.427 0.000 0.658 387 V HN 0.447 nan 8.190 nan 0.000 0.452 388 R N 0.116 120.635 120.500 0.032 0.000 2.148 388 R HA -0.060 4.280 4.340 -0.000 0.000 0.227 388 R C 2.365 178.687 176.300 0.036 0.000 1.103 388 R CA 1.197 57.328 56.100 0.053 0.000 0.983 388 R CB -0.581 29.768 30.300 0.082 0.000 0.874 388 R HN 0.593 nan 8.270 nan 0.000 0.451 389 G N 0.941 109.758 108.800 0.028 0.000 2.421 389 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 389 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 389 G C 0.680 175.592 174.900 0.021 0.000 1.143 389 G CA 0.155 45.267 45.100 0.020 0.000 0.784 389 G HN 0.181 nan 8.290 nan 0.000 0.541 401 L N 1.532 122.653 121.223 -0.169 0.000 2.264 401 L HA 0.512 4.852 4.340 -0.000 0.000 0.289 401 L C -2.264 174.509 176.870 -0.162 0.000 1.044 401 L CA -1.879 52.869 54.840 -0.152 0.000 0.807 401 L CB 1.224 43.282 42.059 -0.002 0.000 1.192 401 L HN 0.203 nan 8.230 nan 0.000 0.425 402 P HA 0.342 nan 4.420 nan 0.000 0.278 402 P C -1.151 176.223 177.300 0.123 0.000 1.258 402 P CA -0.672 62.328 63.100 -0.168 0.000 0.811 402 P CB 1.260 32.718 31.700 -0.405 0.000 1.063 403 L N 1.775 123.061 121.223 0.104 0.000 2.325 403 L HA 0.512 4.852 4.340 -0.000 0.000 0.281 403 L C -1.216 175.758 176.870 0.174 0.000 1.004 403 L CA -0.811 54.123 54.840 0.157 0.000 0.823 403 L CB 1.045 43.172 42.059 0.114 0.000 1.236 403 L HN 0.184 nan 8.230 nan 0.000 0.415 404 L N 5.152 126.507 121.223 0.219 0.000 2.309 404 L HA 0.915 5.254 4.340 -0.000 0.000 0.282 404 L C -0.594 176.425 176.870 0.247 0.000 1.036 404 L CA -0.064 54.919 54.840 0.238 0.000 0.806 404 L CB 1.523 43.737 42.059 0.259 0.000 1.220 404 L HN 0.749 nan 8.230 nan 0.000 0.429 405 A N 3.316 126.289 122.820 0.255 0.000 2.356 405 A HA 0.928 5.248 4.320 -0.000 0.000 0.310 405 A C -0.351 177.401 177.584 0.280 0.000 1.075 405 A CA 0.166 52.341 52.037 0.229 0.000 0.746 405 A CB 1.248 20.358 19.000 0.183 0.000 1.221 405 A HN 0.997 nan 8.150 nan 0.000 0.443 406 G N -0.373 108.569 108.800 0.237 0.000 2.682 406 G HA2 0.548 4.507 3.960 -0.000 0.000 0.290 406 G HA3 0.548 4.507 3.960 -0.000 0.000 0.290 406 G C -2.092 172.845 174.900 0.061 0.000 1.425 406 G CA -0.454 44.803 45.100 0.262 0.000 0.807 406 G HN 0.970 nan 8.290 nan 0.000 0.482 407 Y N 0.757 121.052 120.300 -0.010 0.000 2.338 407 Y HA 0.509 5.059 4.550 -0.000 0.000 0.333 407 Y C -0.994 174.769 175.900 -0.229 0.000 0.968 407 Y CA -0.898 57.132 58.100 -0.117 0.000 1.123 407 Y CB 2.202 40.701 38.460 0.064 0.000 1.165 407 Y HN 0.458 nan 8.280 nan 0.000 0.452 408 D N 5.803 125.824 120.400 -0.631 0.000 2.393 408 D HA 0.050 4.690 4.640 -0.000 0.000 0.232 408 D C 0.763 176.771 176.300 -0.486 0.000 1.192 408 D CA 0.173 53.906 54.000 -0.445 0.000 0.882 408 D CB 0.756 41.323 40.800 -0.390 0.000 1.038 408 D HN 0.742 nan 8.370 nan 0.000 0.499 409 I N 3.502 123.806 120.570 -0.444 0.000 2.700 409 I HA -0.165 4.004 4.170 -0.000 0.000 0.261 409 I C 1.134 177.016 176.117 -0.393 0.000 1.219 409 I CA 1.429 62.460 61.300 -0.448 0.000 1.463 409 I CB -0.193 37.335 38.000 -0.787 0.000 1.092 409 I HN 0.490 nan 8.210 nan 0.000 0.452 410 H N -0.305 118.691 119.070 -0.123 0.000 2.551 410 H HA 0.474 5.030 4.556 -0.000 0.000 0.271 410 H C 1.071 176.347 175.328 -0.087 0.000 0.984 410 H CA 0.118 56.120 56.048 -0.076 0.000 1.164 410 H CB 0.030 29.768 29.762 -0.040 0.000 1.437 410 H HN 0.301 nan 8.280 nan 0.000 0.550 411 A N 0.914 123.690 122.820 -0.073 0.000 2.462 411 A HA 0.113 4.433 4.320 -0.000 0.000 0.243 411 A C 1.622 179.163 177.584 -0.073 0.000 1.076 411 A CA 0.186 52.162 52.037 -0.101 0.000 0.773 411 A CB 0.296 19.166 19.000 -0.216 0.000 1.010 411 A HN 0.500 nan 8.150 nan 0.000 0.493 412 S N 1.040 116.711 115.700 -0.049 0.000 2.359 412 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 412 S C 0.585 175.163 174.600 -0.037 0.000 1.035 412 S CA 1.487 59.668 58.200 -0.031 0.000 1.018 412 S CB -0.340 62.846 63.200 -0.023 0.000 0.876 412 S HN 0.800 nan 8.310 nan 0.000 0.448 413 D N 2.847 123.212 120.400 -0.058 0.000 2.427 413 D HA 0.350 4.990 4.640 -0.000 0.000 0.226 413 D C -1.570 174.682 176.300 -0.081 0.000 1.076 413 D CA -2.692 51.277 54.000 -0.051 0.000 0.849 413 D CB 1.592 42.365 40.800 -0.045 0.000 1.052 413 D HN 0.038 nan 8.370 nan 0.000 0.515 414 P HA -0.174 nan 4.420 nan 0.000 0.222 414 P C 1.106 178.424 177.300 0.030 0.000 1.147 414 P CA 0.728 63.828 63.100 0.000 0.000 0.790 414 P CB 0.621 32.376 31.700 0.093 0.000 0.780 415 Q N 1.042 120.845 119.800 0.006 0.000 2.172 415 Q HA -0.053 4.287 4.340 -0.000 0.000 0.200 415 Q C 1.978 177.957 176.000 -0.034 0.000 0.964 415 Q CA 1.725 57.537 55.803 0.014 0.000 0.855 415 Q CB -0.558 28.189 28.738 0.015 0.000 0.918 415 Q HN 0.301 nan 8.270 nan 0.000 0.444 416 S N -1.728 113.924 115.700 -0.080 0.000 2.572 416 S HA 0.380 4.850 4.470 -0.000 0.000 0.228 416 S C 1.466 175.942 174.600 -0.206 0.000 0.963 416 S CA 0.150 58.286 58.200 -0.108 0.000 0.939 416 S CB 0.617 63.771 63.200 -0.077 0.000 0.804 416 S HN 0.311 nan 8.310 nan 0.000 0.480 417 A N 1.434 124.054 122.820 -0.333 0.000 2.216 417 A HA 0.407 4.727 4.320 -0.000 0.000 0.214 417 A C 1.383 178.576 177.584 -0.652 0.000 1.160 417 A CA 0.510 52.168 52.037 -0.632 0.000 0.725 417 A CB -1.103 17.214 19.000 -1.138 0.000 0.784 417 A HN 0.666 nan 8.150 nan 0.000 0.472 418 G N 0.023 108.608 108.800 -0.358 0.000 2.441 418 G HA2 0.452 4.412 3.960 -0.000 0.000 0.243 418 G HA3 0.452 4.412 3.960 -0.000 0.000 0.243 418 G C -0.095 174.658 174.900 -0.244 0.000 1.281 418 G CA -0.440 44.533 45.100 -0.211 0.000 0.854 418 G HN 0.277 nan 8.290 nan 0.000 0.560 419 R N 1.219 121.567 120.500 -0.252 0.000 2.686 419 R HA 0.495 4.835 4.340 -0.000 0.000 0.283 419 R C -1.002 175.286 176.300 -0.021 0.000 0.978 419 R CA -0.775 55.182 56.100 -0.238 0.000 0.897 419 R CB 2.258 32.157 30.300 -0.669 0.000 1.192 419 R HN 0.469 nan 8.270 nan 0.000 0.457 420 I N 1.956 122.552 120.570 0.042 0.000 2.478 420 I HA 0.379 4.548 4.170 -0.000 0.000 0.287 420 I C -0.637 175.553 176.117 0.121 0.000 1.042 420 I CA -0.974 60.385 61.300 0.098 0.000 1.067 420 I CB 2.378 40.413 38.000 0.058 0.000 1.233 420 I HN 0.084 nan 8.210 nan 0.000 0.431 421 V N 4.807 124.819 119.914 0.163 0.000 2.588 421 V HA 0.591 4.711 4.120 -0.000 0.000 0.304 421 V C -0.106 176.035 176.094 0.077 0.000 1.042 421 V CA -0.472 61.901 62.300 0.121 0.000 0.877 421 V CB 1.922 33.842 31.823 0.161 0.000 0.996 421 V HN 0.855 nan 8.190 nan 0.000 0.425 422 S N 3.675 119.353 115.700 -0.037 0.000 2.677 422 S HA 0.883 5.353 4.470 -0.000 0.000 0.304 422 S C -1.155 173.303 174.600 -0.236 0.000 1.108 422 S CA -0.682 57.520 58.200 0.004 0.000 0.944 422 S CB 2.008 65.219 63.200 0.019 0.000 1.127 422 S HN 0.315 nan 8.310 nan 0.000 0.511 423 F N 1.042 121.014 119.950 0.037 0.000 2.520 423 F HA 0.440 4.967 4.527 -0.000 0.000 0.322 423 F C 0.098 175.897 175.800 -0.001 0.000 1.103 423 F CA -0.691 57.329 58.000 0.034 0.000 0.926 423 F CB 1.783 40.796 39.000 0.021 0.000 1.154 423 F HN 0.775 nan 8.300 nan 0.000 0.453 424 D N 1.308 121.780 120.400 0.120 0.000 2.423 424 D HA 0.438 5.077 4.640 -0.000 0.000 0.255 424 D C 1.070 177.418 176.300 0.080 0.000 1.174 424 D CA -0.427 53.608 54.000 0.059 0.000 1.008 424 D CB 0.677 41.477 40.800 -0.001 0.000 1.101 424 D HN 0.526 nan 8.370 nan 0.000 0.516 425 A N 0.244 123.087 122.820 0.039 0.000 1.958 425 A HA -0.091 4.229 4.320 -0.000 0.000 0.221 425 A C 2.087 179.694 177.584 0.038 0.000 1.178 425 A CA 2.293 54.349 52.037 0.030 0.000 0.642 425 A CB -1.409 17.598 19.000 0.011 0.000 0.816 425 A HN 0.736 nan 8.150 nan 0.000 0.453 426 A N -1.915 120.930 122.820 0.042 0.000 2.238 426 A HA 0.410 4.730 4.320 -0.000 0.000 0.208 426 A C 1.749 179.383 177.584 0.084 0.000 1.177 426 A CA 1.162 53.226 52.037 0.046 0.000 0.804 426 A CB -1.062 17.954 19.000 0.026 0.000 0.823 426 A HN 1.997 nan 8.150 nan 0.000 0.482 427 G N -1.745 107.135 108.800 0.133 0.000 2.136 427 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.242 427 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.242 427 G C 0.548 175.667 174.900 0.365 0.000 0.989 427 G CA 0.161 45.400 45.100 0.232 0.000 0.682 427 G HN 1.406 nan 8.290 nan 0.000 0.522 428 G N 0.413 109.348 108.800 0.226 0.000 2.325 428 G HA2 0.531 4.491 3.960 -0.000 0.000 0.298 428 G HA3 0.531 4.491 3.960 -0.000 0.000 0.298 428 G C 0.734 175.600 174.900 -0.057 0.000 1.134 428 G CA -0.172 44.988 45.100 0.099 0.000 0.876 428 G HN 0.882 nan 8.290 nan 0.000 0.452 429 W N 2.473 123.591 121.300 -0.303 0.000 2.184 429 W HA 0.531 5.191 4.660 -0.000 0.000 0.338 429 W C -0.760 175.522 176.519 -0.395 0.000 1.257 429 W CA -1.020 55.886 57.345 -0.731 0.000 1.243 429 W CB 0.543 29.605 29.460 -0.664 0.000 1.122 429 W HN 0.322 nan 8.180 nan 0.000 0.585 430 N N 2.385 120.945 118.700 -0.234 0.000 2.478 430 N HA 0.325 5.064 4.740 -0.000 0.000 0.291 430 N C -1.522 173.981 175.510 -0.011 0.000 1.090 430 N CA -0.591 52.334 53.050 -0.208 0.000 0.911 430 N CB 1.736 40.099 38.487 -0.207 0.000 1.546 430 N HN 0.446 nan 8.380 nan 0.000 0.500 431 I N 2.210 122.816 120.570 0.060 0.000 2.371 431 I HA 0.106 4.276 4.170 -0.000 0.000 0.290 431 I C 0.459 176.577 176.117 0.001 0.000 1.028 431 I CA -0.383 60.986 61.300 0.114 0.000 1.345 431 I CB 0.804 38.927 38.000 0.206 0.000 1.407 431 I HN 0.186 nan 8.210 nan 0.000 0.501 432 E N 6.866 127.058 120.200 -0.013 0.000 2.194 432 E HA 0.118 4.468 4.350 -0.000 0.000 0.284 432 E C 0.174 176.725 176.600 -0.083 0.000 1.035 432 E CA -0.039 56.316 56.400 -0.074 0.000 0.836 432 E CB 1.230 30.873 29.700 -0.094 0.000 1.070 432 E HN 0.459 nan 8.360 nan 0.000 0.401 433 E N 1.751 121.888 120.200 -0.106 0.000 2.498 433 E HA 0.010 4.360 4.350 -0.000 0.000 0.203 433 E C 0.451 176.971 176.600 -0.133 0.000 1.013 433 E CA 0.039 56.383 56.400 -0.093 0.000 0.927 433 E CB 0.614 30.273 29.700 -0.068 0.000 1.012 433 E HN 0.402 nan 8.360 nan 0.000 0.482 434 E N 0.048 120.108 120.200 -0.233 0.000 2.435 434 E HA 0.013 4.363 4.350 -0.000 0.000 0.195 434 E C 1.315 177.637 176.600 -0.463 0.000 1.029 434 E CA 0.758 56.943 56.400 -0.359 0.000 0.865 434 E CB 0.613 29.980 29.700 -0.556 0.000 0.833 434 E HN 0.383 nan 8.360 nan 0.000 0.510 435 G N 0.752 109.342 108.800 -0.349 0.000 2.254 435 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.225 435 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.225 435 G C 0.076 174.834 174.900 -0.236 0.000 1.003 435 G CA 0.290 45.239 45.100 -0.251 0.000 0.622 435 G HN 0.306 nan 8.290 nan 0.000 0.507 436 Y N -1.595 118.539 120.300 -0.277 0.000 2.670 436 Y HA 0.884 5.434 4.550 -0.000 0.000 0.334 436 Y C -0.641 175.203 175.900 -0.093 0.000 1.185 436 Y CA -1.188 56.812 58.100 -0.166 0.000 1.053 436 Y CB 1.089 39.416 38.460 -0.222 0.000 1.298 436 Y HN 0.458 nan 8.280 nan 0.000 0.459 437 Q N 1.181 121.071 119.800 0.151 0.000 2.578 437 Q HA 0.846 5.186 4.340 -0.000 0.000 0.284 437 Q C -2.138 173.941 176.000 0.131 0.000 0.960 437 Q CA -0.168 55.689 55.803 0.091 0.000 0.809 437 Q CB 2.481 31.229 28.738 0.017 0.000 1.462 437 Q HN 1.388 nan 8.270 nan 0.000 0.392 438 A N 0.891 123.769 122.820 0.098 0.000 2.574 438 A HA 0.823 5.143 4.320 -0.000 0.000 0.297 438 A C -1.383 176.236 177.584 0.057 0.000 1.062 438 A CA -0.022 52.066 52.037 0.086 0.000 0.686 438 A CB 1.306 20.362 19.000 0.093 0.000 1.285 438 A HN 1.285 nan 8.150 nan 0.000 0.403 439 V N -0.747 119.199 119.914 0.054 0.000 2.823 439 V HA 1.042 5.162 4.120 -0.000 0.000 0.312 439 V C 0.282 176.396 176.094 0.033 0.000 1.072 439 V CA 0.159 62.482 62.300 0.038 0.000 0.937 439 V CB 0.932 32.779 31.823 0.040 0.000 1.013 439 V HN 2.894 nan 8.190 nan 0.000 0.430 440 G N 2.630 111.442 108.800 0.021 0.000 2.373 440 G HA2 0.111 4.071 3.960 -0.000 0.000 0.634 440 G HA3 0.111 4.071 3.960 -0.000 0.000 0.634 440 G C 0.498 175.411 174.900 0.022 0.000 1.267 440 G CA 0.334 45.447 45.100 0.022 0.000 1.008 440 G HN 2.211 nan 8.290 nan 0.000 0.497 441 S N -1.241 114.479 115.700 0.034 0.000 2.474 441 S HA 0.243 4.713 4.470 -0.000 0.000 0.235 441 S C 1.909 176.562 174.600 0.089 0.000 0.997 441 S CA 1.825 60.053 58.200 0.046 0.000 0.949 441 S CB 0.160 63.391 63.200 0.051 0.000 0.766 441 S HN 2.142 nan 8.310 nan 0.000 0.517 442 G N 1.082 109.951 108.800 0.116 0.000 3.575 442 G HA2 0.294 4.254 3.960 -0.000 0.000 0.273 442 G HA3 0.294 4.254 3.960 -0.000 0.000 0.273 442 G C 1.105 176.095 174.900 0.150 0.000 1.053 442 G CA 0.285 45.527 45.100 0.238 0.000 0.803 442 G HN 0.589 nan 8.290 nan 0.000 0.528 443 S N 0.338 116.062 115.700 0.040 0.000 2.382 443 S HA -0.067 4.403 4.470 -0.000 0.000 0.228 443 S C 2.125 176.706 174.600 -0.031 0.000 1.027 443 S CA 0.669 58.880 58.200 0.018 0.000 0.991 443 S CB -0.181 63.023 63.200 0.007 0.000 0.823 443 S HN 0.084 nan 8.310 nan 0.000 0.469 444 L N 0.415 121.533 121.223 -0.175 0.000 2.109 444 L HA 0.237 4.576 4.340 -0.000 0.000 0.207 444 L C 2.201 178.951 176.870 -0.199 0.000 1.086 444 L CA 1.229 55.921 54.840 -0.247 0.000 0.760 444 L CB -1.383 40.425 42.059 -0.417 0.000 0.910 444 L HN 0.254 nan 8.230 nan 0.000 0.437 445 F N -0.436 119.524 119.950 0.016 0.000 2.186 445 F HA -0.092 4.435 4.527 -0.000 0.000 0.299 445 F C 2.449 178.256 175.800 0.012 0.000 1.090 445 F CA 0.919 58.925 58.000 0.011 0.000 1.307 445 F CB -1.254 37.747 39.000 0.002 0.000 1.019 445 F HN 0.053 nan 8.300 nan 0.000 0.489 446 A N -0.275 122.662 122.820 0.195 0.000 1.929 446 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 446 A C 2.249 179.867 177.584 0.056 0.000 1.176 446 A CA 1.255 53.362 52.037 0.117 0.000 0.628 446 A CB -0.515 18.550 19.000 0.108 0.000 0.816 446 A HN 0.276 nan 8.150 nan 0.000 0.444 447 K N -0.236 120.204 120.400 0.066 0.000 2.103 447 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 447 K C 2.178 178.801 176.600 0.039 0.000 1.052 447 K CA 1.296 57.638 56.287 0.091 0.000 0.945 447 K CB -0.079 32.509 32.500 0.146 0.000 0.722 447 K HN 0.418 nan 8.250 nan 0.000 0.443 448 S N 0.201 115.928 115.700 0.044 0.000 2.428 448 S HA -0.088 4.382 4.470 -0.000 0.000 0.230 448 S C 1.897 176.508 174.600 0.019 0.000 1.014 448 S CA 0.979 59.205 58.200 0.044 0.000 0.957 448 S CB 0.007 63.247 63.200 0.066 0.000 0.784 448 S HN 0.270 nan 8.310 nan 0.000 0.499 449 S N 1.290 117.000 115.700 0.018 0.000 2.357 449 S HA 0.076 4.546 4.470 -0.000 0.000 0.221 449 S C 1.881 176.433 174.600 -0.081 0.000 1.031 449 S CA 0.807 59.010 58.200 0.005 0.000 0.982 449 S CB -0.268 62.958 63.200 0.045 0.000 0.853 449 S HN 0.424 nan 8.310 nan 0.000 0.458 450 M N 0.953 120.430 119.600 -0.206 0.000 2.296 450 M HA -0.059 4.421 4.480 -0.000 0.000 0.265 450 M C 2.270 178.242 176.300 -0.547 0.000 1.064 450 M CA 1.220 56.250 55.300 -0.450 0.000 1.109 450 M CB -0.266 31.847 32.600 -0.812 0.000 1.396 450 M HN 0.296 nan 8.290 nan 0.000 0.430 451 K N 0.532 120.702 120.400 -0.383 0.000 2.063 451 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 451 K C 1.779 178.382 176.600 0.004 0.000 1.048 451 K CA 1.191 57.425 56.287 -0.089 0.000 0.928 451 K CB 0.189 32.722 32.500 0.055 0.000 0.713 451 K HN 0.127 nan 8.250 nan 0.000 0.442 452 K N 0.218 120.611 120.400 -0.011 0.000 2.305 452 K HA 0.021 4.341 4.320 -0.000 0.000 0.199 452 K C 1.806 178.418 176.600 0.021 0.000 1.047 452 K CA 0.653 56.951 56.287 0.019 0.000 0.976 452 K CB 0.307 32.818 32.500 0.018 0.000 0.765 452 K HN 0.248 nan 8.250 nan 0.000 0.474 453 L N -0.922 120.304 121.223 0.004 0.000 2.616 453 L HA 0.104 4.444 4.340 -0.000 0.000 0.229 453 L C 1.879 178.781 176.870 0.053 0.000 1.110 453 L CA -0.065 54.785 54.840 0.015 0.000 0.884 453 L CB -0.186 41.873 42.059 -0.000 0.000 1.115 453 L HN -0.042 nan 8.230 nan 0.000 0.481 454 Y N 1.679 121.935 120.300 -0.073 0.000 2.333 454 Y HA -0.276 4.274 4.550 -0.000 0.000 0.290 454 Y C 2.792 178.713 175.900 0.034 0.000 1.144 454 Y CA 1.286 59.377 58.100 -0.016 0.000 1.228 454 Y CB -0.119 38.353 38.460 0.021 0.000 0.985 454 Y HN 0.289 nan 8.280 nan 0.000 0.542 455 S N -0.849 114.851 115.700 0.001 0.000 2.442 455 S HA -0.235 4.235 4.470 -0.000 0.000 0.236 455 S C 1.606 176.150 174.600 -0.092 0.000 1.007 455 S CA 1.333 59.500 58.200 -0.056 0.000 0.965 455 S CB -0.480 62.726 63.200 0.009 0.000 0.773 455 S HN 0.665 nan 8.310 nan 0.000 0.504 456 Q N 0.535 120.288 119.800 -0.077 0.000 2.451 456 Q HA 0.212 4.552 4.340 -0.000 0.000 0.206 456 Q C -0.322 175.623 176.000 -0.092 0.000 0.947 456 Q CA 0.145 55.908 55.803 -0.067 0.000 0.937 456 Q CB 0.150 28.865 28.738 -0.039 0.000 1.025 456 Q HN 0.397 nan 8.270 nan 0.000 0.511 457 V N 1.943 121.760 119.914 -0.161 0.000 2.405 457 V HA 0.021 4.140 4.120 -0.000 0.000 0.264 457 V C 1.067 177.089 176.094 -0.120 0.000 1.048 457 V CA 0.806 63.020 62.300 -0.144 0.000 0.966 457 V CB 0.845 32.558 31.823 -0.182 0.000 1.015 457 V HN 0.364 nan 8.190 nan 0.000 0.477 458 T N -0.530 113.989 114.554 -0.057 0.000 2.958 458 T HA 0.256 4.605 4.350 -0.000 0.000 0.256 458 T C 0.131 174.842 174.700 0.018 0.000 0.983 458 T CA 0.358 62.443 62.100 -0.025 0.000 0.924 458 T CB 0.393 69.242 68.868 -0.032 0.000 1.136 458 T HN 0.680 nan 8.240 nan 0.000 0.506 459 D N -0.818 119.577 120.400 -0.008 0.000 2.838 459 D HA 0.418 5.058 4.640 -0.000 0.000 0.334 459 D C 1.347 177.436 176.300 -0.352 0.000 1.315 459 D CA -0.171 53.803 54.000 -0.042 0.000 0.917 459 D CB 0.431 41.199 40.800 -0.053 0.000 1.435 459 D HN -0.022 nan 8.370 nan 0.000 0.517 460 G N -0.677 107.742 108.800 -0.635 0.000 2.422 460 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.218 460 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.218 460 G C 0.923 175.539 174.900 -0.473 0.000 1.146 460 G CA 1.028 45.518 45.100 -1.016 0.000 0.769 460 G HN 0.602 nan 8.290 nan 0.000 0.547 461 D N 0.494 120.734 120.400 -0.266 0.000 2.123 461 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 461 D C 2.816 179.039 176.300 -0.129 0.000 0.976 461 D CA 1.415 55.317 54.000 -0.163 0.000 0.831 461 D CB 0.116 40.848 40.800 -0.114 0.000 0.974 461 D HN 0.435 nan 8.370 nan 0.000 0.469 462 S N -0.377 115.250 115.700 -0.122 0.000 2.453 462 S HA -0.009 4.461 4.470 -0.000 0.000 0.231 462 S C 2.147 176.710 174.600 -0.062 0.000 1.005 462 S CA 0.977 59.129 58.200 -0.080 0.000 0.949 462 S CB -0.294 62.865 63.200 -0.069 0.000 0.774 462 S HN 0.212 nan 8.310 nan 0.000 0.510 463 G N 1.902 110.644 108.800 -0.097 0.000 2.402 463 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.216 463 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.216 463 G C 1.331 176.235 174.900 0.006 0.000 1.162 463 G CA 0.883 45.975 45.100 -0.014 0.000 0.777 463 G HN 0.458 nan 8.290 nan 0.000 0.539 464 L N 0.631 121.822 121.223 -0.054 0.000 2.093 464 L HA 0.158 4.497 4.340 -0.000 0.000 0.208 464 L C 2.627 179.490 176.870 -0.011 0.000 1.085 464 L CA 1.521 56.347 54.840 -0.023 0.000 0.755 464 L CB -0.450 41.577 42.059 -0.053 0.000 0.904 464 L HN 0.133 nan 8.230 nan 0.000 0.435 465 R N -0.585 119.897 120.500 -0.029 0.000 2.081 465 R HA -0.103 4.236 4.340 -0.000 0.000 0.235 465 R C 2.025 178.323 176.300 -0.003 0.000 1.131 465 R CA 1.980 58.064 56.100 -0.026 0.000 0.960 465 R CB -0.605 29.670 30.300 -0.042 0.000 0.856 465 R HN 0.348 nan 8.270 nan 0.000 0.436 466 V N 1.428 121.349 119.914 0.011 0.000 2.427 466 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 466 V C 2.633 178.755 176.094 0.046 0.000 1.051 466 V CA 1.761 64.079 62.300 0.029 0.000 1.048 466 V CB -0.787 31.066 31.823 0.049 0.000 0.666 466 V HN 0.483 nan 8.190 nan 0.000 0.456 467 A N -0.243 122.614 122.820 0.061 0.000 1.902 467 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 467 A C 2.357 179.985 177.584 0.074 0.000 1.181 467 A CA 2.018 54.100 52.037 0.075 0.000 0.623 467 A CB -0.601 18.451 19.000 0.086 0.000 0.818 467 A HN 0.345 nan 8.150 nan 0.000 0.443 468 V N -0.195 119.757 119.914 0.063 0.000 2.427 468 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 468 V C 2.437 178.594 176.094 0.105 0.000 1.051 468 V CA 2.174 64.522 62.300 0.080 0.000 1.048 468 V CB -0.639 31.216 31.823 0.053 0.000 0.666 468 V HN 0.742 nan 8.190 nan 0.000 0.456 469 E N 0.154 120.397 120.200 0.070 0.000 2.152 469 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 469 E C 2.249 178.927 176.600 0.130 0.000 0.983 469 E CA 1.079 57.529 56.400 0.084 0.000 0.818 469 E CB -0.176 29.538 29.700 0.024 0.000 0.758 469 E HN 0.576 nan 8.360 nan 0.000 0.467 470 A N 0.791 123.665 122.820 0.091 0.000 1.902 470 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 470 A C 2.129 179.779 177.584 0.109 0.000 1.181 470 A CA 0.946 53.033 52.037 0.083 0.000 0.623 470 A CB -0.573 18.458 19.000 0.052 0.000 0.818 470 A HN 0.285 nan 8.150 nan 0.000 0.443 471 L N -2.227 119.065 121.223 0.116 0.000 2.093 471 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 471 L C 2.562 179.495 176.870 0.106 0.000 1.085 471 L CA 1.584 56.488 54.840 0.107 0.000 0.755 471 L CB -0.527 41.595 42.059 0.105 0.000 0.904 471 L HN 0.606 nan 8.230 nan 0.000 0.435 472 Y N 0.938 121.257 120.300 0.032 0.000 2.181 472 Y HA -0.284 4.266 4.550 -0.000 0.000 0.288 472 Y C 2.340 178.239 175.900 -0.001 0.000 1.146 472 Y CA 1.733 59.844 58.100 0.018 0.000 1.164 472 Y CB -0.077 38.395 38.460 0.021 0.000 0.982 472 Y HN 0.196 nan 8.280 nan 0.000 0.515 473 D N -0.113 120.360 120.400 0.122 0.000 2.178 473 D HA -0.136 4.504 4.640 -0.000 0.000 0.202 473 D C 2.213 178.483 176.300 -0.050 0.000 0.974 473 D CA 1.222 55.243 54.000 0.035 0.000 0.841 473 D CB -0.333 40.530 40.800 0.106 0.000 0.953 473 D HN 0.494 nan 8.370 nan 0.000 0.478 474 A N 1.072 123.906 122.820 0.023 0.000 1.898 474 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 474 A C 2.311 179.849 177.584 -0.077 0.000 1.181 474 A CA 2.002 54.080 52.037 0.067 0.000 0.620 474 A CB -0.559 18.511 19.000 0.117 0.000 0.819 474 A HN 0.228 nan 8.150 nan 0.000 0.442 475 A N -0.466 122.274 122.820 -0.132 0.000 1.969 475 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 475 A C 1.817 179.236 177.584 -0.275 0.000 1.169 475 A CA 1.938 53.862 52.037 -0.188 0.000 0.635 475 A CB -0.544 18.334 19.000 -0.203 0.000 0.810 475 A HN 0.466 nan 8.150 nan 0.000 0.445 476 D N -0.316 119.867 120.400 -0.363 0.000 2.178 476 D HA -0.095 4.544 4.640 -0.000 0.000 0.202 476 D C 1.052 177.145 176.300 -0.344 0.000 0.974 476 D CA 1.274 55.060 54.000 -0.357 0.000 0.841 476 D CB -0.020 40.574 40.800 -0.343 0.000 0.953 476 D HN 0.455 nan 8.370 nan 0.000 0.478 477 D N -1.010 119.095 120.400 -0.492 0.000 2.449 477 D HA 0.027 4.667 4.640 -0.000 0.000 0.210 477 D C -0.398 175.536 176.300 -0.611 0.000 1.094 477 D CA 0.065 53.611 54.000 -0.756 0.000 0.846 477 D CB 0.774 40.658 40.800 -1.527 0.000 1.003 477 D HN 0.176 nan 8.370 nan 0.000 0.504 478 D N 0.027 120.231 120.400 -0.327 0.000 2.549 478 D HA 0.057 4.697 4.640 -0.000 0.000 0.251 478 D C 1.208 177.474 176.300 -0.057 0.000 1.153 478 D CA -0.443 53.520 54.000 -0.060 0.000 0.861 478 D CB 1.546 42.433 40.800 0.144 0.000 1.207 478 D HN -0.200 nan 8.370 nan 0.000 0.543 479 S N 2.557 118.232 115.700 -0.041 0.000 2.469 479 S HA -0.131 4.339 4.470 -0.000 0.000 0.238 479 S C 1.840 176.427 174.600 -0.022 0.000 0.998 479 S CA 0.711 58.887 58.200 -0.040 0.000 0.957 479 S CB -0.141 63.040 63.200 -0.032 0.000 0.764 479 S HN 0.461 nan 8.310 nan 0.000 0.514 480 A N 0.830 123.651 122.820 0.001 0.000 2.167 480 A HA 0.273 4.593 4.320 -0.000 0.000 0.214 480 A C 1.087 178.675 177.584 0.006 0.000 1.151 480 A CA 0.544 52.586 52.037 0.008 0.000 0.735 480 A CB -0.380 18.634 19.000 0.023 0.000 0.802 480 A HN 0.467 nan 8.150 nan 0.000 0.467 481 T N 0.478 115.032 114.554 0.000 0.000 2.795 481 T HA 0.521 4.871 4.350 -0.000 0.000 0.282 481 T C 0.289 174.970 174.700 -0.032 0.000 0.980 481 T CA 0.038 62.137 62.100 -0.002 0.000 1.012 481 T CB 1.535 70.412 68.868 0.015 0.000 0.936 481 T HN 0.312 nan 8.240 nan 0.000 0.457 482 G N 1.557 110.340 108.800 -0.028 0.000 2.338 482 G HA2 0.558 4.518 3.960 -0.000 0.000 0.298 482 G HA3 0.558 4.518 3.960 -0.000 0.000 0.298 482 G C 0.413 175.282 174.900 -0.051 0.000 1.140 482 G CA -0.623 44.450 45.100 -0.046 0.000 0.860 482 G HN 0.865 nan 8.290 nan 0.000 0.470 483 G N 1.398 110.150 108.800 -0.081 0.000 2.588 483 G HA2 0.556 4.516 3.960 -0.000 0.000 0.281 483 G HA3 0.556 4.516 3.960 -0.000 0.000 0.281 483 G C -2.491 172.388 174.900 -0.035 0.000 1.236 483 G CA -1.092 43.964 45.100 -0.073 0.000 0.969 483 G HN 0.508 nan 8.290 nan 0.000 0.504 484 P HA 0.142 nan 4.420 nan 0.000 0.271 484 P C -0.858 176.341 177.300 -0.169 0.000 1.233 484 P CA -0.047 63.023 63.100 -0.050 0.000 0.764 484 P CB 0.858 32.696 31.700 0.230 0.000 0.825 485 D N 3.491 123.674 120.400 -0.361 0.000 2.411 485 D HA 0.079 4.718 4.640 -0.000 0.000 0.225 485 D C 0.705 176.804 176.300 -0.334 0.000 1.156 485 D CA -0.223 53.616 54.000 -0.269 0.000 0.874 485 D CB 0.532 41.197 40.800 -0.225 0.000 1.034 485 D HN 0.038 nan 8.370 nan 0.000 0.502 486 L N 3.980 125.118 121.223 -0.141 0.000 2.291 486 L HA -0.057 4.283 4.340 -0.000 0.000 0.214 486 L C 2.253 179.114 176.870 -0.014 0.000 1.120 486 L CA 0.696 55.523 54.840 -0.021 0.000 0.799 486 L CB -0.265 41.836 42.059 0.068 0.000 0.925 486 L HN 0.338 nan 8.230 nan 0.000 0.446 487 V N -0.734 119.154 119.914 -0.042 0.000 2.323 487 V HA -0.197 3.923 4.120 -0.000 0.000 0.244 487 V C 2.415 178.488 176.094 -0.034 0.000 1.041 487 V CA 1.544 63.829 62.300 -0.026 0.000 1.025 487 V CB -0.396 31.411 31.823 -0.027 0.000 0.656 487 V HN 0.380 nan 8.190 nan 0.000 0.451 488 R N -0.176 120.281 120.500 -0.072 0.000 2.276 488 R HA 0.231 4.571 4.340 -0.000 0.000 0.196 488 R C 1.458 177.715 176.300 -0.072 0.000 0.961 488 R CA 0.662 56.723 56.100 -0.066 0.000 1.024 488 R CB 0.173 30.426 30.300 -0.078 0.000 0.940 488 R HN 0.588 nan 8.270 nan 0.000 0.480 489 G N 1.944 110.668 108.800 -0.126 0.000 2.225 489 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.264 489 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.264 489 G C -0.076 174.688 174.900 -0.227 0.000 1.060 489 G CA -0.136 44.924 45.100 -0.066 0.000 0.833 489 G HN 0.222 nan 8.290 nan 0.000 0.498 490 I N -0.259 119.985 120.570 -0.543 0.000 2.378 490 I HA 0.697 4.867 4.170 -0.000 0.000 0.291 490 I C -0.043 175.625 176.117 -0.749 0.000 0.992 490 I CA -0.941 60.120 61.300 -0.397 0.000 1.154 490 I CB 1.070 38.947 38.000 -0.206 0.000 1.315 490 I HN -0.013 nan 8.210 nan 0.000 0.448 491 F N 5.483 125.441 119.950 0.012 0.000 2.620 491 F HA 0.575 5.102 4.527 -0.000 0.000 0.320 491 F C -2.281 173.527 175.800 0.013 0.000 1.069 491 F CA -2.536 55.474 58.000 0.018 0.000 0.953 491 F CB 0.974 39.983 39.000 0.014 0.000 1.322 491 F HN 0.185 nan 8.300 nan 0.000 0.479 492 P HA 0.099 nan 4.420 nan 0.000 0.267 492 P C -0.551 176.808 177.300 0.099 0.000 1.200 492 P CA -0.062 63.108 63.100 0.117 0.000 0.772 492 P CB 0.370 32.142 31.700 0.120 0.000 0.855 493 T N -0.427 114.156 114.554 0.048 0.000 2.922 493 T HA 0.767 5.116 4.350 -0.000 0.000 0.285 493 T C -0.391 174.319 174.700 0.018 0.000 1.005 493 T CA -0.729 61.382 62.100 0.018 0.000 1.061 493 T CB 1.300 70.145 68.868 -0.038 0.000 1.007 493 T HN 0.432 nan 8.240 nan 0.000 0.502 494 A N 1.478 124.306 122.820 0.013 0.000 2.572 494 A HA 0.752 5.071 4.320 -0.000 0.000 0.295 494 A C -1.134 176.464 177.584 0.022 0.000 1.072 494 A CA -0.828 51.225 52.037 0.025 0.000 0.691 494 A CB 1.877 20.899 19.000 0.035 0.000 1.291 494 A HN 0.868 nan 8.150 nan 0.000 0.404 495 V N 1.832 121.772 119.914 0.044 0.000 2.656 495 V HA 0.584 4.704 4.120 -0.000 0.000 0.307 495 V C -0.745 175.400 176.094 0.085 0.000 1.051 495 V CA -0.383 61.949 62.300 0.054 0.000 0.893 495 V CB 1.801 33.662 31.823 0.063 0.000 0.999 495 V HN 0.819 nan 8.190 nan 0.000 0.426 496 I N 5.375 125.994 120.570 0.082 0.000 2.465 496 I HA 0.620 4.790 4.170 -0.000 0.000 0.291 496 I C -1.203 174.984 176.117 0.116 0.000 1.014 496 I CA -0.567 60.810 61.300 0.129 0.000 1.093 496 I CB 1.353 39.411 38.000 0.097 0.000 1.267 496 I HN 0.555 nan 8.210 nan 0.000 0.431 497 I N 7.036 127.698 120.570 0.153 0.000 2.466 497 I HA 0.454 4.624 4.170 -0.000 0.000 0.289 497 I C -1.134 175.009 176.117 0.042 0.000 1.026 497 I CA -0.520 60.836 61.300 0.094 0.000 1.078 497 I CB 1.623 39.714 38.000 0.152 0.000 1.249 497 I HN 0.544 nan 8.210 nan 0.000 0.429 498 D N 4.733 125.060 120.400 -0.121 0.000 2.846 498 D HA 0.458 5.098 4.640 -0.000 0.000 0.273 498 D C 0.884 176.684 176.300 -0.833 0.000 1.145 498 D CA -0.512 53.245 54.000 -0.405 0.000 1.091 498 D CB 0.650 41.386 40.800 -0.107 0.000 1.364 498 D HN 0.348 nan 8.370 nan 0.000 0.613 499 A N -0.644 121.687 122.820 -0.816 0.000 2.019 499 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 499 A C 1.184 178.737 177.584 -0.052 0.000 1.164 499 A CA 1.532 53.277 52.037 -0.486 0.000 0.644 499 A CB -0.741 18.158 19.000 -0.168 0.000 0.805 499 A HN 0.515 nan 8.150 nan 0.000 0.449 500 D N -0.689 119.660 120.400 -0.085 0.000 2.340 500 D HA 0.345 4.985 4.640 -0.000 0.000 0.220 500 D C 1.080 177.299 176.300 -0.135 0.000 1.039 500 D CA 1.184 55.155 54.000 -0.048 0.000 0.866 500 D CB 0.152 40.924 40.800 -0.047 0.000 0.913 500 D HN 0.597 nan 8.370 nan 0.000 0.523 501 G N 0.563 109.222 108.800 -0.236 0.000 2.566 501 G HA2 0.096 4.056 3.960 -0.000 0.000 0.599 501 G HA3 0.096 4.056 3.960 -0.000 0.000 0.599 501 G C -0.759 173.984 174.900 -0.260 0.000 1.292 501 G CA -0.499 44.288 45.100 -0.523 0.000 0.922 501 G HN 0.335 nan 8.290 nan 0.000 0.514 502 A N -0.593 122.083 122.820 -0.240 0.000 2.320 502 A HA 0.857 5.177 4.320 -0.000 0.000 0.287 502 A C 0.542 178.093 177.584 -0.055 0.000 1.181 502 A CA 0.362 52.351 52.037 -0.080 0.000 0.831 502 A CB 0.521 19.504 19.000 -0.028 0.000 1.102 502 A HN 2.334 nan 8.150 nan 0.000 0.513 503 V N 0.186 120.089 119.914 -0.019 0.000 2.876 503 V HA 0.505 4.625 4.120 -0.000 0.000 0.312 503 V C -0.719 175.378 176.094 0.005 0.000 1.085 503 V CA -1.198 61.095 62.300 -0.013 0.000 0.945 503 V CB 1.934 33.745 31.823 -0.021 0.000 1.017 503 V HN 0.743 nan 8.190 nan 0.000 0.428 504 D N 2.149 122.551 120.400 0.002 0.000 2.390 504 D HA 0.325 4.965 4.640 -0.000 0.000 0.249 504 D C -0.079 176.220 176.300 -0.001 0.000 1.144 504 D CA 0.156 54.157 54.000 0.002 0.000 0.880 504 D CB 2.208 43.007 40.800 -0.002 0.000 1.182 504 D HN 0.489 nan 8.370 nan 0.000 0.451 505 V N 4.776 124.690 119.914 -0.000 0.000 2.555 505 V HA 0.117 4.237 4.120 -0.000 0.000 0.286 505 V C -1.802 174.286 176.094 -0.011 0.000 1.044 505 V CA -1.246 61.049 62.300 -0.007 0.000 1.026 505 V CB 0.826 32.646 31.823 -0.005 0.000 0.981 505 V HN 0.411 nan 8.190 nan 0.000 0.480 506 P HA 0.076 nan 4.420 nan 0.000 0.268 506 P C 0.891 178.176 177.300 -0.025 0.000 1.205 506 P CA -0.078 63.011 63.100 -0.019 0.000 0.771 506 P CB 0.635 32.319 31.700 -0.026 0.000 0.858 507 E N 1.652 121.846 120.200 -0.011 0.000 2.160 507 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 507 E C 1.611 178.159 176.600 -0.087 0.000 0.991 507 E CA 1.728 58.125 56.400 -0.005 0.000 0.810 507 E CB -0.027 29.702 29.700 0.049 0.000 0.742 507 E HN 0.551 nan 8.360 nan 0.000 0.466 508 S N 0.448 116.099 115.700 -0.082 0.000 2.368 508 S HA -0.226 4.243 4.470 -0.000 0.000 0.225 508 S C 2.022 176.526 174.600 -0.160 0.000 1.030 508 S CA 1.254 59.380 58.200 -0.124 0.000 0.999 508 S CB -0.335 62.819 63.200 -0.077 0.000 0.844 508 S HN 0.140 nan 8.310 nan 0.000 0.459 509 R N 1.400 121.829 120.500 -0.119 0.000 2.092 509 R HA 0.197 4.537 4.340 -0.000 0.000 0.231 509 R C 2.075 178.288 176.300 -0.144 0.000 1.119 509 R CA 1.589 57.621 56.100 -0.114 0.000 0.970 509 R CB -0.862 29.391 30.300 -0.079 0.000 0.864 509 R HN 0.601 nan 8.270 nan 0.000 0.440 510 I N 0.247 120.726 120.570 -0.151 0.000 2.315 510 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 510 I C 2.276 178.189 176.117 -0.340 0.000 1.117 510 I CA 1.170 62.380 61.300 -0.150 0.000 1.404 510 I CB -0.332 37.640 38.000 -0.046 0.000 1.071 510 I HN 0.261 nan 8.210 nan 0.000 0.419 511 A N 0.349 122.787 122.820 -0.637 0.000 1.930 511 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 511 A C 2.252 179.512 177.584 -0.540 0.000 1.175 511 A CA 1.505 52.841 52.037 -1.167 0.000 0.627 511 A CB -0.472 17.794 19.000 -1.223 0.000 0.815 511 A HN 0.418 nan 8.150 nan 0.000 0.443 512 E N -0.265 119.743 120.200 -0.321 0.000 2.072 512 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 512 E C 1.957 178.467 176.600 -0.149 0.000 0.985 512 E CA 1.087 57.374 56.400 -0.189 0.000 0.801 512 E CB -0.254 29.362 29.700 -0.140 0.000 0.750 512 E HN 0.624 nan 8.360 nan 0.000 0.452 513 L N 0.461 121.598 121.223 -0.144 0.000 2.093 513 L HA -0.147 4.192 4.340 -0.000 0.000 0.208 513 L C 2.541 179.354 176.870 -0.095 0.000 1.085 513 L CA 0.928 55.706 54.840 -0.103 0.000 0.755 513 L CB -0.357 41.653 42.059 -0.081 0.000 0.904 513 L HN 0.127 nan 8.230 nan 0.000 0.435 514 A N 0.007 122.771 122.820 -0.093 0.000 1.930 514 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 514 A C 2.367 179.930 177.584 -0.034 0.000 1.175 514 A CA 1.182 53.209 52.037 -0.016 0.000 0.627 514 A CB -0.375 18.718 19.000 0.154 0.000 0.815 514 A HN 0.298 nan 8.150 nan 0.000 0.443 515 R N -0.558 119.911 120.500 -0.053 0.000 2.115 515 R HA -0.010 4.330 4.340 -0.000 0.000 0.230 515 R C 2.356 178.618 176.300 -0.064 0.000 1.111 515 R CA 1.044 57.125 56.100 -0.032 0.000 0.976 515 R CB -0.330 29.949 30.300 -0.036 0.000 0.870 515 R HN 0.509 nan 8.270 nan 0.000 0.445 516 A N 0.891 123.660 122.820 -0.084 0.000 1.929 516 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 516 A C 2.060 179.576 177.584 -0.114 0.000 1.176 516 A CA 0.896 52.882 52.037 -0.086 0.000 0.628 516 A CB -0.249 18.703 19.000 -0.080 0.000 0.816 516 A HN 0.137 nan 8.150 nan 0.000 0.444 517 I N -0.258 120.216 120.570 -0.160 0.000 2.252 517 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 517 I C 2.236 178.161 176.117 -0.320 0.000 1.102 517 I CA 1.178 62.326 61.300 -0.253 0.000 1.385 517 I CB -0.210 37.586 38.000 -0.341 0.000 1.064 517 I HN 0.293 nan 8.210 nan 0.000 0.414 518 I N 0.254 120.654 120.570 -0.283 0.000 2.252 518 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 518 I C 2.423 178.483 176.117 -0.095 0.000 1.102 518 I CA 1.457 62.640 61.300 -0.194 0.000 1.385 518 I CB -0.359 37.604 38.000 -0.061 0.000 1.064 518 I HN 0.226 nan 8.210 nan 0.000 0.414 519 E N 0.077 120.233 120.200 -0.074 0.000 2.150 519 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 519 E C 2.259 178.829 176.600 -0.049 0.000 0.985 519 E CA 1.435 57.808 56.400 -0.046 0.000 0.814 519 E CB -0.062 29.616 29.700 -0.038 0.000 0.752 519 E HN 0.364 nan 8.360 nan 0.000 0.466 520 S N 0.444 116.101 115.700 -0.070 0.000 2.423 520 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 520 S C 1.775 176.344 174.600 -0.051 0.000 1.014 520 S CA 0.613 58.777 58.200 -0.060 0.000 0.965 520 S CB 0.064 63.220 63.200 -0.073 0.000 0.785 520 S HN 0.109 nan 8.310 nan 0.000 0.495 521 R N 1.455 121.918 120.500 -0.063 0.000 2.246 521 R HA 0.209 4.549 4.340 -0.000 0.000 0.199 521 R C 1.110 177.409 176.300 -0.002 0.000 0.984 521 R CA 0.543 56.627 56.100 -0.027 0.000 1.015 521 R CB -0.321 29.968 30.300 -0.019 0.000 0.930 521 R HN 0.619 nan 8.270 nan 0.000 0.475 522 S N 0.000 115.695 115.700 -0.008 0.000 2.498 522 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 522 S CA 0.000 58.202 58.200 0.003 0.000 1.107 522 S CB 0.000 63.204 63.200 0.007 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517