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_p DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAXXXXXLAL 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 0.000 174.728 174.700 0.047 0.000 1.109 302 T CA 0.000 62.130 62.100 0.049 0.000 1.349 302 T CB 0.000 68.907 68.868 0.065 0.000 0.612 303 I N 2.192 122.793 120.570 0.051 0.000 2.603 303 I HA 0.797 4.967 4.170 -0.000 0.000 0.300 303 I C -0.304 175.855 176.117 0.070 0.000 1.017 303 I CA -1.033 60.301 61.300 0.058 0.000 1.098 303 I CB 1.806 39.840 38.000 0.057 0.000 1.279 303 I HN 0.428 nan 8.210 nan 0.000 0.437 304 V N 3.464 123.425 119.914 0.078 0.000 2.925 304 V HA 0.906 5.026 4.120 -0.000 0.000 0.311 304 V C -0.692 175.463 176.094 0.102 0.000 1.104 304 V CA -0.479 61.874 62.300 0.089 0.000 0.954 304 V CB 2.315 34.188 31.823 0.082 0.000 1.022 304 V HN 0.969 nan 8.190 nan 0.000 0.427 305 A N 4.829 127.718 122.820 0.116 0.000 2.517 305 A HA 0.939 5.259 4.320 -0.000 0.000 0.297 305 A C -1.650 176.022 177.584 0.146 0.000 1.050 305 A CA -0.448 51.667 52.037 0.130 0.000 0.694 305 A CB 1.682 20.757 19.000 0.125 0.000 1.277 305 A HN 1.474 nan 8.150 nan 0.000 0.400 306 L N -1.145 120.183 121.223 0.175 0.000 2.424 306 L HA 0.783 5.123 4.340 -0.000 0.000 0.258 306 L C -0.725 176.295 176.870 0.249 0.000 0.995 306 L CA -0.813 54.150 54.840 0.205 0.000 0.821 306 L CB 1.566 43.770 42.059 0.242 0.000 1.383 306 L HN 0.487 nan 8.230 nan 0.000 0.410 307 K N 1.554 122.103 120.400 0.249 0.000 2.205 307 K HA 0.562 4.882 4.320 -0.000 0.000 0.279 307 K C -1.308 175.487 176.600 0.325 0.000 1.027 307 K CA -0.422 55.980 56.287 0.192 0.000 0.932 307 K CB 1.059 33.632 32.500 0.122 0.000 1.032 307 K HN 0.713 nan 8.250 nan 0.000 0.466 308 Y N 0.043 120.449 120.300 0.177 0.000 2.659 308 Y HA 0.585 5.135 4.550 0.000 0.000 0.333 308 Y C -2.858 173.100 175.900 0.097 0.000 1.064 308 Y CA -3.752 54.423 58.100 0.125 0.000 1.141 308 Y CB 0.205 38.725 38.460 0.100 0.000 1.316 308 Y HN 0.373 nan 8.280 nan 0.000 0.509 309 P HA 0.265 nan 4.420 nan 0.000 0.269 309 P C 0.501 177.884 177.300 0.138 0.000 1.252 309 P CA 1.463 64.642 63.100 0.131 0.000 0.780 309 P CB 0.651 32.436 31.700 0.142 0.000 0.829 310 G N 2.102 110.897 108.800 -0.009 0.000 2.184 310 G HA2 0.068 4.028 3.960 -0.000 0.000 0.206 310 G HA3 0.068 4.028 3.960 -0.000 0.000 0.206 310 G C 0.266 175.155 174.900 -0.018 0.000 0.995 310 G CA -0.299 44.843 45.100 0.071 0.000 0.651 310 G HN 0.928 nan 8.290 nan 0.000 0.511 311 G N -1.931 106.542 108.800 -0.546 0.000 2.427 311 G HA2 0.774 4.734 3.960 -0.000 0.000 0.306 311 G HA3 0.774 4.734 3.960 -0.000 0.000 0.306 311 G C -0.982 173.517 174.900 -0.668 0.000 1.280 311 G CA 0.597 45.366 45.100 -0.552 0.000 0.837 311 G HN 1.693 nan 8.290 nan 0.000 0.482 312 V N -2.630 117.157 119.914 -0.212 0.000 3.007 312 V HA 0.903 5.023 4.120 -0.000 0.000 0.311 312 V C -0.644 175.615 176.094 0.274 0.000 1.120 312 V CA -1.070 61.258 62.300 0.047 0.000 0.980 312 V CB 1.206 33.089 31.823 0.100 0.000 1.033 312 V HN 1.557 nan 8.190 nan 0.000 0.429 313 V N 4.326 124.430 119.914 0.316 0.000 2.680 313 V HA 0.832 4.952 4.120 -0.000 0.000 0.309 313 V C -0.644 175.561 176.094 0.184 0.000 1.052 313 V CA -0.624 61.831 62.300 0.259 0.000 0.908 313 V CB 1.844 33.815 31.823 0.247 0.000 1.001 313 V HN 1.191 nan 8.190 nan 0.000 0.431 314 M N 6.336 126.023 119.600 0.145 0.000 2.393 314 M HA 0.886 5.366 4.480 -0.000 0.000 0.299 314 M C -1.193 175.162 176.300 0.093 0.000 1.103 314 M CA -0.365 55.008 55.300 0.121 0.000 0.910 314 M CB 1.886 34.560 32.600 0.124 0.000 1.659 314 M HN 0.964 nan 8.290 nan 0.000 0.445 315 A N 2.848 125.717 122.820 0.083 0.000 2.515 315 A HA 0.970 5.290 4.320 -0.000 0.000 0.298 315 A C -0.903 176.715 177.584 0.057 0.000 1.059 315 A CA -0.443 51.633 52.037 0.065 0.000 0.698 315 A CB 1.960 21.003 19.000 0.071 0.000 1.289 315 A HN 1.013 nan 8.150 nan 0.000 0.404 316 G N 1.185 110.008 108.800 0.040 0.000 2.719 316 G HA2 0.551 4.511 3.960 -0.000 0.000 0.298 316 G HA3 0.551 4.511 3.960 -0.000 0.000 0.298 316 G C -0.960 173.957 174.900 0.028 0.000 1.411 316 G CA -0.321 44.799 45.100 0.032 0.000 0.991 316 G HN 0.920 nan 8.290 nan 0.000 0.509 317 D N 0.556 120.974 120.400 0.030 0.000 2.369 317 D HA 0.105 4.745 4.640 -0.000 0.000 0.241 317 D C 0.306 176.612 176.300 0.010 0.000 1.271 317 D CA -0.416 53.597 54.000 0.023 0.000 0.942 317 D CB 1.257 42.066 40.800 0.015 0.000 1.129 317 D HN 0.264 nan 8.370 nan 0.000 0.476 318 R N -0.359 120.143 120.500 0.002 0.000 2.432 318 R HA 0.133 4.473 4.340 -0.000 0.000 0.260 318 R C 0.676 176.972 176.300 -0.006 0.000 0.935 318 R CA -0.350 55.748 56.100 -0.002 0.000 1.080 318 R CB -0.032 30.266 30.300 -0.003 0.000 1.155 318 R HN 0.503 nan 8.270 nan 0.000 0.531 319 R N 1.549 122.043 120.500 -0.010 0.000 2.486 319 R HA 0.332 4.672 4.340 -0.000 0.000 0.286 319 R C -0.708 175.590 176.300 -0.003 0.000 0.999 319 R CA -0.093 56.000 56.100 -0.012 0.000 0.993 319 R CB 1.146 31.432 30.300 -0.023 0.000 1.084 319 R HN 0.053 nan 8.270 nan 0.000 0.487 320 S N 1.163 116.862 115.700 -0.002 0.000 2.541 320 S HA 0.521 4.991 4.470 -0.000 0.000 0.280 320 S C -0.823 173.776 174.600 -0.001 0.000 1.112 320 S CA -0.734 57.468 58.200 0.003 0.000 0.925 320 S CB 1.977 65.183 63.200 0.010 0.000 1.067 320 S HN 0.713 nan 8.310 nan 0.000 0.479 321 T N -0.529 114.024 114.554 -0.000 0.000 2.908 321 T HA 0.632 4.982 4.350 -0.000 0.000 0.290 321 T C -0.776 173.923 174.700 -0.000 0.000 1.034 321 T CA -0.715 61.384 62.100 -0.002 0.000 1.010 321 T CB 1.722 70.587 68.868 -0.004 0.000 1.068 321 T HN 0.702 nan 8.240 nan 0.000 0.481 322 Q N 0.832 120.631 119.800 -0.001 0.000 2.644 322 Q HA 0.506 4.846 4.340 -0.000 0.000 0.245 322 Q C 0.879 176.878 176.000 -0.002 0.000 1.064 322 Q CA 0.564 56.366 55.803 -0.001 0.000 0.860 322 Q CB -0.236 28.502 28.738 -0.000 0.000 1.145 322 Q HN 1.297 nan 8.270 nan 0.000 0.515 323 G N 2.849 111.648 108.800 -0.001 0.000 2.559 323 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.282 323 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.282 323 G C 0.611 175.509 174.900 -0.003 0.000 1.177 323 G CA 0.300 45.399 45.100 -0.002 0.000 0.960 323 G HN 0.550 nan 8.290 nan 0.000 0.540 324 N N 0.537 119.234 118.700 -0.005 0.000 2.409 324 N HA 0.205 4.945 4.740 -0.000 0.000 0.174 324 N C 1.291 176.795 175.510 -0.009 0.000 1.037 324 N CA 0.461 53.507 53.050 -0.007 0.000 0.898 324 N CB -0.074 38.408 38.487 -0.007 0.000 1.010 324 N HN 0.554 nan 8.380 nan 0.000 0.445 325 M N 1.023 120.619 119.600 -0.007 0.000 2.239 325 M HA 0.126 4.606 4.480 -0.000 0.000 0.348 325 M C 0.035 176.330 176.300 -0.009 0.000 1.239 325 M CA 0.280 55.575 55.300 -0.008 0.000 1.114 325 M CB 1.016 33.613 32.600 -0.006 0.000 1.641 325 M HN -0.106 nan 8.290 nan 0.000 0.453 326 I N 2.700 123.264 120.570 -0.011 0.000 2.363 326 I HA 0.005 4.175 4.170 -0.000 0.000 0.292 326 I C 0.988 177.101 176.117 -0.008 0.000 1.075 326 I CA 0.053 61.345 61.300 -0.012 0.000 1.333 326 I CB 0.734 38.724 38.000 -0.017 0.000 1.415 326 I HN 0.841 nan 8.210 nan 0.000 0.502 327 S N 3.567 119.264 115.700 -0.005 0.000 2.517 327 S HA 0.318 4.788 4.470 -0.000 0.000 0.214 327 S C 0.638 175.239 174.600 0.001 0.000 0.991 327 S CA -0.073 58.126 58.200 -0.001 0.000 0.906 327 S CB 0.555 63.756 63.200 0.002 0.000 0.789 327 S HN 0.726 nan 8.310 nan 0.000 0.513 328 G N 0.389 109.189 108.800 -0.001 0.000 2.768 328 G HA2 0.544 4.504 3.960 -0.000 0.000 0.297 328 G HA3 0.544 4.504 3.960 -0.000 0.000 0.297 328 G C -0.290 174.607 174.900 -0.005 0.000 1.430 328 G CA -0.950 44.151 45.100 0.001 0.000 1.030 328 G HN 0.102 nan 8.290 nan 0.000 0.553 329 R N 0.491 120.988 120.500 -0.006 0.000 2.487 329 R HA 0.156 4.496 4.340 -0.000 0.000 0.272 329 R C 0.301 176.594 176.300 -0.011 0.000 0.928 329 R CA 0.316 56.406 56.100 -0.017 0.000 1.077 329 R CB 1.037 31.322 30.300 -0.025 0.000 1.265 329 R HN 0.627 nan 8.270 nan 0.000 0.537 330 D N 0.343 120.745 120.400 0.003 0.000 2.433 330 D HA 0.036 4.676 4.640 -0.000 0.000 0.211 330 D C 0.401 176.712 176.300 0.019 0.000 1.114 330 D CA -0.128 53.880 54.000 0.013 0.000 0.837 330 D CB 0.360 41.172 40.800 0.020 0.000 0.984 330 D HN -0.199 nan 8.370 nan 0.000 0.505 331 V N 2.106 122.030 119.914 0.017 0.000 2.509 331 V HA -0.019 4.101 4.120 -0.000 0.000 0.297 331 V C 0.874 176.972 176.094 0.007 0.000 1.014 331 V CA 0.211 62.527 62.300 0.026 0.000 1.127 331 V CB 0.124 31.963 31.823 0.026 0.000 0.925 331 V HN 0.041 nan 8.190 nan 0.000 0.480 332 R N 4.764 125.266 120.500 0.004 0.000 2.234 332 R HA 0.313 4.653 4.340 -0.000 0.000 0.324 332 R C 0.433 176.648 176.300 -0.141 0.000 1.054 332 R CA -0.376 55.650 56.100 -0.124 0.000 0.912 332 R CB 1.158 31.315 30.300 -0.239 0.000 1.030 332 R HN 0.631 nan 8.270 nan 0.000 0.455 333 K N 0.935 121.246 120.400 -0.149 0.000 2.360 333 K HA 0.160 4.480 4.320 -0.000 0.000 0.196 333 K C -0.025 176.526 176.600 -0.082 0.000 1.049 333 K CA 0.232 56.490 56.287 -0.048 0.000 1.049 333 K CB 1.119 33.622 32.500 0.005 0.000 0.881 333 K HN 0.201 nan 8.250 nan 0.000 0.542 334 V N 1.893 121.661 119.914 -0.244 0.000 2.384 334 V HA 0.340 4.460 4.120 -0.000 0.000 0.287 334 V C -1.179 174.725 176.094 -0.316 0.000 1.020 334 V CA -0.743 61.473 62.300 -0.139 0.000 0.850 334 V CB 0.752 32.544 31.823 -0.051 0.000 0.987 334 V HN 0.054 nan 8.190 nan 0.000 0.436 335 Y N 3.678 124.036 120.300 0.097 0.000 2.499 335 Y HA 0.586 5.136 4.550 -0.000 0.000 0.347 335 Y C 0.251 176.211 175.900 0.099 0.000 0.987 335 Y CA -0.891 57.263 58.100 0.089 0.000 1.044 335 Y CB 1.946 40.460 38.460 0.090 0.000 1.245 335 Y HN 0.419 nan 8.280 nan 0.000 0.461 336 I N 2.114 122.835 120.570 0.251 0.000 2.441 336 I HA 0.097 4.267 4.170 -0.000 0.000 0.287 336 I C 0.704 176.918 176.117 0.162 0.000 1.049 336 I CA 0.187 61.590 61.300 0.172 0.000 1.381 336 I CB 1.371 39.437 38.000 0.110 0.000 1.409 336 I HN 0.859 nan 8.210 nan 0.000 0.523 337 T N -0.336 114.309 114.554 0.153 0.000 2.971 337 T HA 0.175 4.525 4.350 -0.000 0.000 0.252 337 T C 0.006 174.722 174.700 0.027 0.000 1.022 337 T CA -0.173 61.994 62.100 0.112 0.000 0.980 337 T CB 0.122 69.124 68.868 0.224 0.000 1.044 337 T HN 0.758 nan 8.240 nan 0.000 0.501 338 D N -0.393 120.037 120.400 0.051 0.000 2.792 338 D HA 0.117 4.757 4.640 -0.000 0.000 0.335 338 D C -0.580 175.735 176.300 0.024 0.000 1.353 338 D CA -0.518 53.497 54.000 0.025 0.000 0.839 338 D CB 0.075 40.881 40.800 0.010 0.000 1.396 338 D HN -0.216 nan 8.370 nan 0.000 0.479 339 D N -1.087 119.311 120.400 -0.004 0.000 2.265 339 D HA -0.116 4.524 4.640 -0.000 0.000 0.208 339 D C 0.271 176.338 176.300 -0.390 0.000 0.977 339 D CA 1.478 55.365 54.000 -0.188 0.000 0.871 339 D CB 0.060 40.750 40.800 -0.183 0.000 0.925 339 D HN 0.374 nan 8.370 nan 0.000 0.485 340 Y N -0.917 119.445 120.300 0.103 0.000 2.738 340 Y HA 0.149 4.699 4.550 0.000 0.000 0.249 340 Y C 0.380 176.404 175.900 0.206 0.000 1.153 340 Y CA -0.436 57.754 58.100 0.150 0.000 1.165 340 Y CB 0.899 39.470 38.460 0.185 0.000 1.235 340 Y HN -0.193 nan 8.280 nan 0.000 0.559 341 T N -1.701 113.018 114.554 0.275 0.000 2.868 341 T HA 0.923 5.273 4.350 -0.000 0.000 0.306 341 T C -0.924 173.915 174.700 0.233 0.000 1.224 341 T CA -0.760 61.517 62.100 0.294 0.000 1.012 341 T CB 2.206 71.272 68.868 0.330 0.000 1.221 341 T HN 0.109 nan 8.240 nan 0.000 0.499 342 A N 1.380 124.346 122.820 0.244 0.000 2.549 342 A HA 0.885 5.205 4.320 -0.000 0.000 0.297 342 A C -0.084 177.639 177.584 0.231 0.000 1.061 342 A CA -0.597 51.574 52.037 0.222 0.000 0.690 342 A CB 1.574 20.679 19.000 0.176 0.000 1.287 342 A HN 1.641 nan 8.150 nan 0.000 0.402 343 T N -0.656 114.044 114.554 0.244 0.000 2.856 343 T HA 0.769 5.119 4.350 -0.000 0.000 0.283 343 T C 0.095 174.919 174.700 0.206 0.000 1.008 343 T CA -0.032 62.205 62.100 0.227 0.000 0.997 343 T CB 1.671 70.698 68.868 0.266 0.000 0.992 343 T HN 1.660 nan 8.240 nan 0.000 0.454 344 G N 2.040 110.931 108.800 0.152 0.000 2.461 344 G HA2 0.650 4.610 3.960 -0.000 0.000 0.323 344 G HA3 0.650 4.610 3.960 -0.000 0.000 0.323 344 G C -1.280 173.663 174.900 0.072 0.000 1.229 344 G CA -0.851 44.316 45.100 0.111 0.000 0.941 344 G HN 0.733 nan 8.290 nan 0.000 0.477 345 I N 1.136 121.738 120.570 0.054 0.000 2.465 345 I HA 0.474 4.644 4.170 -0.000 0.000 0.291 345 I C 0.663 176.780 176.117 0.000 0.000 1.014 345 I CA -0.883 60.405 61.300 -0.020 0.000 1.093 345 I CB 2.325 40.276 38.000 -0.081 0.000 1.267 345 I HN 0.561 nan 8.210 nan 0.000 0.431 346 A N 4.778 127.590 122.820 -0.013 0.000 3.118 346 A HA 0.731 5.051 4.320 -0.000 0.000 0.256 346 A C 0.547 178.128 177.584 -0.005 0.000 1.667 346 A CA 0.298 52.336 52.037 0.002 0.000 1.338 346 A CB -1.208 17.796 19.000 0.007 0.000 1.127 346 A HN 0.883 nan 8.150 nan 0.000 0.634 347 G N -0.607 108.193 108.800 0.001 0.000 3.021 347 G HA2 0.570 4.530 3.960 -0.000 0.000 0.290 347 G HA3 0.570 4.530 3.960 -0.000 0.000 0.290 347 G C 0.113 175.023 174.900 0.017 0.000 1.291 347 G CA 0.235 45.334 45.100 -0.002 0.000 0.834 347 G HN 0.705 nan 8.290 nan 0.000 0.564 348 T N -1.716 112.848 114.554 0.017 0.000 2.795 348 T HA 0.419 4.769 4.350 -0.000 0.000 0.314 348 T C 1.889 176.620 174.700 0.051 0.000 1.069 348 T CA 0.984 63.101 62.100 0.027 0.000 1.071 348 T CB 1.070 69.950 68.868 0.021 0.000 0.988 348 T HN 1.437 nan 8.240 nan 0.000 0.543 349 A N 2.155 125.009 122.820 0.057 0.000 1.892 349 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 349 A C 2.723 180.369 177.584 0.103 0.000 1.188 349 A CA 2.426 54.517 52.037 0.089 0.000 0.631 349 A CB -1.632 17.414 19.000 0.076 0.000 0.822 349 A HN 1.360 nan 8.150 nan 0.000 0.447 350 A N -0.846 122.013 122.820 0.066 0.000 1.873 350 A HA 0.044 4.364 4.320 -0.000 0.000 0.215 350 A C 2.239 179.859 177.584 0.058 0.000 1.186 350 A CA 1.721 53.790 52.037 0.053 0.000 0.616 350 A CB -0.958 18.062 19.000 0.034 0.000 0.823 350 A HN 0.438 nan 8.150 nan 0.000 0.442 351 V N 0.033 119.980 119.914 0.056 0.000 2.343 351 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 351 V C 3.051 179.205 176.094 0.100 0.000 1.051 351 V CA 1.962 64.295 62.300 0.055 0.000 1.036 351 V CB -1.300 30.531 31.823 0.013 0.000 0.654 351 V HN 0.611 nan 8.190 nan 0.000 0.451 352 A N 0.141 123.036 122.820 0.125 0.000 1.902 352 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 352 A C 2.331 180.060 177.584 0.242 0.000 1.181 352 A CA 2.275 54.442 52.037 0.217 0.000 0.623 352 A CB -0.605 18.555 19.000 0.266 0.000 0.818 352 A HN 0.419 nan 8.150 nan 0.000 0.443 353 V N -0.587 119.391 119.914 0.106 0.000 2.255 353 V HA -0.147 3.973 4.120 -0.000 0.000 0.243 353 V C 2.320 178.342 176.094 -0.120 0.000 1.038 353 V CA 1.664 63.817 62.300 -0.244 0.000 1.008 353 V CB -1.094 30.595 31.823 -0.223 0.000 0.645 353 V HN 0.416 nan 8.190 nan 0.000 0.449 354 E N -0.071 120.120 120.200 -0.014 0.000 2.171 354 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 354 E C 1.911 178.539 176.600 0.045 0.000 0.997 354 E CA 1.649 58.051 56.400 0.003 0.000 0.810 354 E CB -0.360 29.358 29.700 0.029 0.000 0.738 354 E HN 0.709 nan 8.360 nan 0.000 0.467 355 F N 0.907 120.831 119.950 -0.044 0.000 2.118 355 F HA -0.051 4.476 4.527 -0.000 0.000 0.293 355 F C 2.288 178.087 175.800 -0.003 0.000 1.102 355 F CA 1.323 59.304 58.000 -0.032 0.000 1.247 355 F CB -0.227 38.747 39.000 -0.043 0.000 1.017 355 F HN -0.015 nan 8.300 nan 0.000 0.475 356 A N 0.855 123.730 122.820 0.092 0.000 1.865 356 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 356 A C 2.296 179.840 177.584 -0.067 0.000 1.191 356 A CA 2.012 54.070 52.037 0.034 0.000 0.623 356 A CB -1.061 18.002 19.000 0.105 0.000 0.826 356 A HN 0.487 nan 8.150 nan 0.000 0.444 357 R N -0.967 119.460 120.500 -0.123 0.000 2.113 357 R HA -0.203 4.137 4.340 -0.000 0.000 0.244 357 R C 2.045 178.282 176.300 -0.106 0.000 1.142 357 R CA 1.997 58.026 56.100 -0.118 0.000 0.953 357 R CB -0.466 29.761 30.300 -0.121 0.000 0.860 357 R HN 0.451 nan 8.270 nan 0.000 0.438 358 L N -0.194 120.950 121.223 -0.131 0.000 2.056 358 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 358 L C 1.990 178.777 176.870 -0.139 0.000 1.078 358 L CA 1.770 56.525 54.840 -0.141 0.000 0.749 358 L CB -0.988 40.970 42.059 -0.169 0.000 0.901 358 L HN 0.251 nan 8.230 nan 0.000 0.433 359 Y N 0.405 120.486 120.300 -0.366 0.000 2.181 359 Y HA -0.163 4.387 4.550 -0.000 0.000 0.288 359 Y C 2.414 178.209 175.900 -0.175 0.000 1.146 359 Y CA 1.540 59.443 58.100 -0.329 0.000 1.164 359 Y CB -0.780 37.428 38.460 -0.420 0.000 0.982 359 Y HN 0.254 nan 8.280 nan 0.000 0.515 360 A N -0.788 121.947 122.820 -0.143 0.000 1.902 360 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 360 A C 2.421 179.914 177.584 -0.152 0.000 1.181 360 A CA 1.992 53.926 52.037 -0.171 0.000 0.623 360 A CB -1.313 17.646 19.000 -0.069 0.000 0.818 360 A HN 0.320 nan 8.150 nan 0.000 0.443 361 V N 0.000 119.846 119.914 -0.114 0.000 2.343 361 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 361 V C 2.518 178.571 176.094 -0.067 0.000 1.051 361 V CA 2.177 64.431 62.300 -0.077 0.000 1.036 361 V CB -0.680 31.095 31.823 -0.080 0.000 0.654 361 V HN 0.594 nan 8.190 nan 0.000 0.451 362 E N -0.078 120.050 120.200 -0.120 0.000 2.038 362 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 362 E C 2.277 178.844 176.600 -0.056 0.000 1.000 362 E CA 1.597 57.944 56.400 -0.088 0.000 0.803 362 E CB -0.238 29.393 29.700 -0.114 0.000 0.750 362 E HN 0.506 nan 8.360 nan 0.000 0.448 363 L N 0.527 121.614 121.223 -0.226 0.000 1.990 363 L HA -0.260 4.080 4.340 -0.000 0.000 0.213 363 L C 2.746 179.608 176.870 -0.014 0.000 1.072 363 L CA 1.847 56.571 54.840 -0.193 0.000 0.755 363 L CB -0.576 41.266 42.059 -0.361 0.000 0.889 363 L HN 0.227 nan 8.230 nan 0.000 0.432 364 E N -0.725 119.463 120.200 -0.019 0.000 2.072 364 E HA -0.280 4.070 4.350 -0.000 0.000 0.191 364 E C 2.271 178.911 176.600 0.067 0.000 0.985 364 E CA 1.006 57.420 56.400 0.023 0.000 0.801 364 E CB -0.218 29.484 29.700 0.003 0.000 0.750 364 E HN 0.461 nan 8.360 nan 0.000 0.452 365 H N -0.581 118.480 119.070 -0.015 0.000 2.321 365 H HA -0.252 4.304 4.556 -0.000 0.000 0.295 365 H C 1.969 177.308 175.328 0.018 0.000 1.102 365 H CA 2.169 58.213 56.048 -0.006 0.000 1.266 365 H CB -0.333 29.424 29.762 -0.009 0.000 1.363 365 H HN 0.406 nan 8.280 nan 0.000 0.492 366 Y N 1.382 121.682 120.300 0.001 0.000 2.145 366 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 366 Y C 2.837 178.682 175.900 -0.091 0.000 1.145 366 Y CA 2.086 60.150 58.100 -0.060 0.000 1.148 366 Y CB -0.326 38.118 38.460 -0.027 0.000 0.981 366 Y HN 0.307 nan 8.280 nan 0.000 0.507 367 E N 0.326 120.577 120.200 0.086 0.000 2.085 367 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 367 E C 2.063 178.589 176.600 -0.123 0.000 0.994 367 E CA 1.578 57.977 56.400 -0.002 0.000 0.801 367 E CB -0.083 29.657 29.700 0.067 0.000 0.743 367 E HN 0.509 nan 8.360 nan 0.000 0.453 368 K N 0.141 120.466 120.400 -0.125 0.000 2.103 368 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 368 K C 2.282 178.755 176.600 -0.213 0.000 1.048 368 K CA 1.161 57.361 56.287 -0.145 0.000 0.930 368 K CB -0.108 32.315 32.500 -0.127 0.000 0.716 368 K HN 0.245 nan 8.250 nan 0.000 0.444 369 L N 0.674 121.703 121.223 -0.324 0.000 2.109 369 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 369 L C 1.744 178.426 176.870 -0.314 0.000 1.086 369 L CA 0.973 55.614 54.840 -0.332 0.000 0.760 369 L CB -0.014 41.801 42.059 -0.406 0.000 0.910 369 L HN 0.139 nan 8.230 nan 0.000 0.437 370 E N -0.991 118.956 120.200 -0.422 0.000 2.526 370 E HA 0.156 4.506 4.350 -0.000 0.000 0.208 370 E C 1.482 177.950 176.600 -0.220 0.000 0.997 370 E CA 0.744 56.912 56.400 -0.387 0.000 0.961 370 E CB 1.124 30.401 29.700 -0.706 0.000 1.030 370 E HN 0.390 nan 8.360 nan 0.000 0.483 371 G N 1.296 109.994 108.800 -0.171 0.000 2.320 371 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.242 371 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.242 371 G C 0.568 175.450 174.900 -0.029 0.000 1.033 371 G CA 0.598 45.649 45.100 -0.081 0.000 0.620 371 G HN 0.332 nan 8.290 nan 0.000 0.517 372 V N -2.757 117.148 119.914 -0.015 0.000 3.074 372 V HA 0.920 5.040 4.120 -0.000 0.000 0.314 372 V C -2.669 173.524 176.094 0.165 0.000 1.117 372 V CA -2.603 59.741 62.300 0.074 0.000 1.014 372 V CB 1.971 33.855 31.823 0.101 0.000 1.057 372 V HN 0.075 nan 8.190 nan 0.000 0.438 373 P HA 0.393 nan 4.420 nan 0.000 0.274 373 P C -0.283 177.098 177.300 0.135 0.000 1.237 373 P CA -0.437 62.764 63.100 0.169 0.000 0.793 373 P CB 0.434 32.186 31.700 0.087 0.000 0.977 374 L N 0.872 122.058 121.223 -0.061 0.000 2.483 374 L HA 0.094 4.434 4.340 -0.000 0.000 0.275 374 L C 1.408 178.171 176.870 -0.179 0.000 1.220 374 L CA 0.105 54.773 54.840 -0.286 0.000 0.833 374 L CB -0.262 41.497 42.059 -0.501 0.000 1.102 374 L HN 0.497 nan 8.230 nan 0.000 0.490 375 T N -1.470 112.982 114.554 -0.170 0.000 2.766 375 T HA 0.006 4.356 4.350 -0.000 0.000 0.295 375 T C 0.882 175.518 174.700 -0.107 0.000 1.024 375 T CA -0.286 61.719 62.100 -0.157 0.000 1.018 375 T CB 0.476 69.292 68.868 -0.086 0.000 1.002 375 T HN 0.432 nan 8.240 nan 0.000 0.532 376 F N 1.507 121.346 119.950 -0.185 0.000 2.134 376 F HA 0.031 4.558 4.527 -0.000 0.000 0.299 376 F C 2.666 178.383 175.800 -0.138 0.000 1.097 376 F CA 1.684 59.604 58.000 -0.133 0.000 1.264 376 F CB -1.083 37.850 39.000 -0.112 0.000 1.001 376 F HN 0.775 nan 8.300 nan 0.000 0.479 377 A N 0.316 123.100 122.820 -0.060 0.000 1.903 377 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 377 A C 2.546 179.956 177.584 -0.290 0.000 1.191 377 A CA 2.046 53.966 52.037 -0.195 0.000 0.638 377 A CB -1.853 17.086 19.000 -0.102 0.000 0.823 377 A HN 0.514 nan 8.150 nan 0.000 0.451 378 G N -0.440 108.216 108.800 -0.239 0.000 2.446 378 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 378 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 378 G C 1.673 176.395 174.900 -0.297 0.000 1.168 378 G CA 1.227 46.168 45.100 -0.266 0.000 0.771 378 G HN 0.609 nan 8.290 nan 0.000 0.551 379 K N -0.064 120.137 120.400 -0.333 0.000 2.032 379 K HA -0.015 4.305 4.320 -0.000 0.000 0.209 379 K C 2.466 178.930 176.600 -0.227 0.000 1.048 379 K CA 1.162 57.283 56.287 -0.277 0.000 0.927 379 K CB -0.285 32.012 32.500 -0.338 0.000 0.712 379 K HN 0.342 nan 8.250 nan 0.000 0.441 380 I N 1.355 121.652 120.570 -0.454 0.000 2.226 380 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 380 I C 2.290 178.203 176.117 -0.341 0.000 1.100 380 I CA 0.989 62.032 61.300 -0.427 0.000 1.374 380 I CB -0.377 37.226 38.000 -0.663 0.000 1.057 380 I HN 0.225 nan 8.210 nan 0.000 0.413 381 N N 1.139 119.626 118.700 -0.356 0.000 2.043 381 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 381 N C 1.939 177.384 175.510 -0.107 0.000 1.037 381 N CA 1.532 54.432 53.050 -0.250 0.000 0.851 381 N CB -0.044 38.321 38.487 -0.204 0.000 1.027 381 N HN 0.047 nan 8.380 nan 0.000 0.422 382 R N 0.649 121.101 120.500 -0.079 0.000 2.105 382 R HA -0.085 4.255 4.340 -0.000 0.000 0.239 382 R C 2.174 178.513 176.300 0.064 0.000 1.135 382 R CA 0.508 56.608 56.100 0.000 0.000 0.967 382 R CB -1.387 28.909 30.300 -0.006 0.000 0.861 382 R HN 0.400 nan 8.270 nan 0.000 0.442 383 L N 0.304 121.576 121.223 0.082 0.000 1.994 383 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 383 L C 2.221 179.076 176.870 -0.024 0.000 1.071 383 L CA 1.776 56.569 54.840 -0.079 0.000 0.745 383 L CB -0.535 41.407 42.059 -0.195 0.000 0.892 383 L HN 0.192 nan 8.230 nan 0.000 0.431 384 A N 0.136 123.027 122.820 0.118 0.000 1.902 384 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 384 A C 2.096 179.759 177.584 0.132 0.000 1.181 384 A CA 1.736 53.942 52.037 0.283 0.000 0.623 384 A CB -0.728 18.475 19.000 0.337 0.000 0.818 384 A HN 0.481 nan 8.150 nan 0.000 0.443 385 I N -0.873 119.742 120.570 0.074 0.000 2.163 385 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 385 I C 2.740 178.879 176.117 0.037 0.000 1.085 385 I CA 2.111 63.442 61.300 0.053 0.000 1.347 385 I CB -0.255 37.762 38.000 0.029 0.000 1.044 385 I HN 0.533 nan 8.210 nan 0.000 0.408 386 M N 0.315 119.928 119.600 0.021 0.000 2.108 386 M HA -0.201 4.279 4.480 -0.000 0.000 0.261 386 M C 2.251 178.586 176.300 0.058 0.000 1.066 386 M CA 1.841 57.152 55.300 0.019 0.000 1.107 386 M CB -0.025 32.555 32.600 -0.033 0.000 1.356 386 M HN 0.023 nan 8.290 nan 0.000 0.406 387 V N 0.757 120.677 119.914 0.010 0.000 2.261 387 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 387 V C 2.355 178.440 176.094 -0.015 0.000 1.047 387 V CA 2.146 64.404 62.300 -0.070 0.000 1.015 387 V CB -0.813 30.793 31.823 -0.361 0.000 0.642 387 V HN 0.512 nan 8.190 nan 0.000 0.446 388 R N 0.083 120.603 120.500 0.034 0.000 2.152 388 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 388 R C 2.387 178.708 176.300 0.034 0.000 1.117 388 R CA 1.256 57.386 56.100 0.050 0.000 0.981 388 R CB -0.722 29.625 30.300 0.078 0.000 0.870 388 R HN 0.613 nan 8.270 nan 0.000 0.451 389 G N 0.880 109.700 108.800 0.032 0.000 2.422 389 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 389 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 389 G C 1.175 176.089 174.900 0.023 0.000 1.146 389 G CA 0.566 45.682 45.100 0.027 0.000 0.769 389 G HN 0.252 nan 8.290 nan 0.000 0.547 390 N N -0.011 118.704 118.700 0.025 0.000 2.424 390 N HA 0.117 4.857 4.740 -0.000 0.000 0.178 390 N C 1.962 177.473 175.510 0.001 0.000 1.060 390 N CA 0.196 53.258 53.050 0.019 0.000 0.901 390 N CB 0.108 38.615 38.487 0.033 0.000 0.979 390 N HN 0.275 nan 8.380 nan 0.000 0.451 391 L N -0.186 121.036 121.223 -0.001 0.000 2.446 391 L HA 0.212 4.552 4.340 -0.000 0.000 0.219 391 L C 1.000 177.873 176.870 0.005 0.000 1.116 391 L CA 0.167 55.006 54.840 -0.003 0.000 0.844 391 L CB 0.049 42.108 42.059 -0.000 0.000 0.970 391 L HN -0.000 nan 8.230 nan 0.000 0.457 392 A N 0.031 122.857 122.820 0.010 0.000 2.833 392 A HA 0.703 5.023 4.320 -0.000 0.000 0.293 392 A C 0.366 177.955 177.584 0.009 0.000 1.338 392 A CA 0.418 52.462 52.037 0.011 0.000 0.959 392 A CB -0.247 18.763 19.000 0.016 0.000 1.094 392 A HN 0.251 nan 8.150 nan 0.000 0.569 400 A N 1.604 124.356 122.820 -0.113 0.000 2.506 400 A HA 0.662 4.982 4.320 -0.000 0.000 0.320 400 A C -0.375 177.065 177.584 -0.240 0.000 1.424 400 A CA -0.159 51.781 52.037 -0.163 0.000 1.044 400 A CB 0.126 19.009 19.000 -0.195 0.000 1.140 400 A HN 0.232 nan 8.150 nan 0.000 0.538 401 L N 4.619 125.746 121.223 -0.159 0.000 2.257 401 L HA 0.440 4.780 4.340 -0.000 0.000 0.290 401 L C -2.195 174.600 176.870 -0.125 0.000 1.044 401 L CA -2.075 52.682 54.840 -0.138 0.000 0.810 401 L CB 0.647 42.697 42.059 -0.014 0.000 1.193 401 L HN 0.379 nan 8.230 nan 0.000 0.425 402 P HA 0.363 nan 4.420 nan 0.000 0.276 402 P C -0.816 176.552 177.300 0.114 0.000 1.252 402 P CA -0.595 62.425 63.100 -0.133 0.000 0.802 402 P CB 1.305 32.822 31.700 -0.305 0.000 1.035 403 L N 2.056 123.354 121.223 0.126 0.000 2.406 403 L HA 0.477 4.817 4.340 -0.000 0.000 0.272 403 L C -1.178 175.802 176.870 0.183 0.000 0.980 403 L CA -1.055 53.887 54.840 0.169 0.000 0.831 403 L CB 1.581 43.713 42.059 0.122 0.000 1.253 403 L HN 0.273 nan 8.230 nan 0.000 0.406 404 L N 4.829 126.184 121.223 0.221 0.000 2.307 404 L HA 0.819 5.159 4.340 -0.000 0.000 0.284 404 L C -0.468 176.544 176.870 0.237 0.000 1.023 404 L CA 0.059 55.033 54.840 0.222 0.000 0.810 404 L CB 1.659 43.852 42.059 0.223 0.000 1.231 404 L HN 0.646 nan 8.230 nan 0.000 0.423 405 A N 3.358 126.323 122.820 0.241 0.000 2.342 405 A HA 0.941 5.261 4.320 -0.000 0.000 0.323 405 A C -0.284 177.476 177.584 0.293 0.000 1.125 405 A CA 0.117 52.295 52.037 0.234 0.000 0.785 405 A CB 1.290 20.403 19.000 0.189 0.000 1.221 405 A HN 0.979 nan 8.150 nan 0.000 0.463 406 G N -0.490 108.483 108.800 0.288 0.000 2.684 406 G HA2 0.538 4.498 3.960 -0.000 0.000 0.290 406 G HA3 0.538 4.498 3.960 -0.000 0.000 0.290 406 G C -2.062 172.929 174.900 0.153 0.000 1.425 406 G CA -0.418 44.889 45.100 0.346 0.000 0.822 406 G HN 0.878 nan 8.290 nan 0.000 0.482 407 Y N 0.681 121.026 120.300 0.074 0.000 2.376 407 Y HA 0.557 5.107 4.550 0.000 0.000 0.340 407 Y C -1.124 174.664 175.900 -0.187 0.000 0.965 407 Y CA -0.850 57.219 58.100 -0.052 0.000 1.078 407 Y CB 2.408 40.951 38.460 0.139 0.000 1.193 407 Y HN 0.460 nan 8.280 nan 0.000 0.452 408 D N 6.595 126.641 120.400 -0.590 0.000 2.412 408 D HA 0.168 4.808 4.640 -0.000 0.000 0.224 408 D C 1.113 177.220 176.300 -0.321 0.000 1.093 408 D CA -0.256 53.490 54.000 -0.423 0.000 0.850 408 D CB 0.578 41.088 40.800 -0.484 0.000 1.046 408 D HN 0.648 nan 8.370 nan 0.000 0.507 409 I N 1.309 121.780 120.570 -0.164 0.000 2.439 409 I HA -0.140 4.030 4.170 -0.000 0.000 0.251 409 I C 0.976 177.155 176.117 0.102 0.000 1.139 409 I CA 0.667 61.958 61.300 -0.016 0.000 1.438 409 I CB -0.528 37.417 38.000 -0.091 0.000 1.085 409 I HN 0.265 nan 8.210 nan 0.000 0.427 410 H N 2.142 121.146 119.070 -0.109 0.000 2.567 410 H HA 0.330 4.886 4.556 -0.000 0.000 0.276 410 H C 1.121 176.396 175.328 -0.087 0.000 1.016 410 H CA -0.142 55.863 56.048 -0.072 0.000 1.186 410 H CB -0.599 29.137 29.762 -0.044 0.000 1.351 410 H HN 0.449 nan 8.280 nan 0.000 0.605 411 A N 0.436 123.239 122.820 -0.028 0.000 2.425 411 A HA 0.252 4.572 4.320 -0.000 0.000 0.249 411 A C 1.601 179.144 177.584 -0.068 0.000 1.084 411 A CA 0.247 52.230 52.037 -0.089 0.000 0.781 411 A CB 0.368 19.246 19.000 -0.203 0.000 1.019 411 A HN 0.456 nan 8.150 nan 0.000 0.490 412 S N 1.274 116.942 115.700 -0.054 0.000 2.356 412 S HA -0.126 4.344 4.470 -0.000 0.000 0.223 412 S C 0.611 175.187 174.600 -0.041 0.000 1.032 412 S CA 1.364 59.540 58.200 -0.039 0.000 1.005 412 S CB -0.341 62.840 63.200 -0.031 0.000 0.867 412 S HN 0.798 nan 8.310 nan 0.000 0.449 413 D N 2.525 122.891 120.400 -0.056 0.000 2.373 413 D HA 0.409 5.049 4.640 -0.000 0.000 0.227 413 D C -2.214 174.043 176.300 -0.071 0.000 1.091 413 D CA -2.700 51.271 54.000 -0.048 0.000 0.840 413 D CB 1.618 42.392 40.800 -0.043 0.000 1.060 413 D HN -0.031 nan 8.370 nan 0.000 0.502 414 P HA -0.070 nan 4.420 nan 0.000 0.226 414 P C 1.217 178.528 177.300 0.018 0.000 1.153 414 P CA 0.574 63.678 63.100 0.007 0.000 0.777 414 P CB 0.405 32.161 31.700 0.093 0.000 0.794 415 Q N -0.138 119.663 119.800 0.001 0.000 2.079 415 Q HA -0.046 4.294 4.340 -0.000 0.000 0.200 415 Q C 1.313 177.288 176.000 -0.042 0.000 0.974 415 Q CA 1.700 57.507 55.803 0.006 0.000 0.840 415 Q CB -0.661 28.082 28.738 0.010 0.000 0.898 415 Q HN 0.338 nan 8.270 nan 0.000 0.430 416 S N -1.132 114.519 115.700 -0.083 0.000 2.484 416 S HA 0.563 5.033 4.470 -0.000 0.000 0.242 416 S C 0.774 175.244 174.600 -0.217 0.000 1.158 416 S CA 0.042 58.173 58.200 -0.115 0.000 1.162 416 S CB 0.818 63.973 63.200 -0.075 0.000 0.850 416 S HN 0.234 nan 8.310 nan 0.000 0.477 417 A N 0.882 123.491 122.820 -0.351 0.000 2.275 417 A HA 0.587 4.907 4.320 -0.000 0.000 0.212 417 A C 1.279 178.456 177.584 -0.678 0.000 1.201 417 A CA 0.076 51.731 52.037 -0.637 0.000 0.843 417 A CB -0.607 17.725 19.000 -1.113 0.000 0.873 417 A HN 0.715 nan 8.150 nan 0.000 0.492 418 G N 0.229 108.798 108.800 -0.385 0.000 2.441 418 G HA2 0.447 4.407 3.960 -0.000 0.000 0.243 418 G HA3 0.447 4.407 3.960 -0.000 0.000 0.243 418 G C -0.144 174.614 174.900 -0.237 0.000 1.281 418 G CA -0.332 44.632 45.100 -0.226 0.000 0.854 418 G HN 0.259 nan 8.290 nan 0.000 0.560 419 R N 1.178 121.558 120.500 -0.200 0.000 2.621 419 R HA 0.462 4.802 4.340 -0.000 0.000 0.284 419 R C -0.956 175.367 176.300 0.039 0.000 0.998 419 R CA -0.694 55.301 56.100 -0.174 0.000 0.895 419 R CB 2.237 32.199 30.300 -0.564 0.000 1.195 419 R HN 0.470 nan 8.270 nan 0.000 0.450 420 I N 2.238 122.854 120.570 0.077 0.000 2.499 420 I HA 0.434 4.604 4.170 -0.000 0.000 0.288 420 I C -0.598 175.600 176.117 0.135 0.000 1.048 420 I CA -1.118 60.254 61.300 0.119 0.000 1.062 420 I CB 2.475 40.518 38.000 0.072 0.000 1.238 420 I HN 0.094 nan 8.210 nan 0.000 0.426 421 V N 4.663 124.677 119.914 0.166 0.000 2.577 421 V HA 0.536 4.656 4.120 -0.000 0.000 0.303 421 V C -0.133 176.022 176.094 0.101 0.000 1.042 421 V CA -0.436 61.938 62.300 0.124 0.000 0.872 421 V CB 2.056 33.964 31.823 0.141 0.000 0.998 421 V HN 0.898 nan 8.190 nan 0.000 0.423 422 S N 3.630 119.331 115.700 0.003 0.000 2.677 422 S HA 0.897 5.367 4.470 -0.000 0.000 0.304 422 S C -1.188 173.365 174.600 -0.079 0.000 1.108 422 S CA -0.685 57.564 58.200 0.081 0.000 0.944 422 S CB 2.073 65.307 63.200 0.057 0.000 1.127 422 S HN 0.278 nan 8.310 nan 0.000 0.511 423 F N 1.244 121.216 119.950 0.037 0.000 2.532 423 F HA 0.478 5.005 4.527 -0.000 0.000 0.321 423 F C 0.278 176.078 175.800 -0.000 0.000 1.089 423 F CA -0.826 57.195 58.000 0.035 0.000 0.926 423 F CB 1.567 40.584 39.000 0.027 0.000 1.168 423 F HN 0.774 nan 8.300 nan 0.000 0.459 424 D N 1.048 121.525 120.400 0.128 0.000 2.451 424 D HA 0.396 5.036 4.640 -0.000 0.000 0.259 424 D C 1.131 177.471 176.300 0.067 0.000 1.201 424 D CA -0.333 53.700 54.000 0.055 0.000 1.028 424 D CB 0.437 41.232 40.800 -0.007 0.000 1.095 424 D HN 0.552 nan 8.370 nan 0.000 0.539 425 A N 0.166 123.003 122.820 0.028 0.000 1.958 425 A HA -0.070 4.250 4.320 -0.000 0.000 0.221 425 A C 1.995 179.595 177.584 0.027 0.000 1.178 425 A CA 2.504 54.553 52.037 0.019 0.000 0.642 425 A CB -1.241 17.761 19.000 0.003 0.000 0.816 425 A HN 0.774 nan 8.150 nan 0.000 0.453 426 A N -2.126 120.714 122.820 0.034 0.000 2.379 426 A HA 0.462 4.782 4.320 -0.000 0.000 0.236 426 A C 1.565 179.194 177.584 0.074 0.000 1.272 426 A CA 0.974 53.034 52.037 0.038 0.000 0.886 426 A CB -0.933 18.079 19.000 0.020 0.000 0.962 426 A HN 1.981 nan 8.150 nan 0.000 0.504 427 G N -1.300 107.574 108.800 0.124 0.000 2.147 427 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.244 427 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.244 427 G C 0.553 175.652 174.900 0.332 0.000 1.005 427 G CA 0.147 45.379 45.100 0.220 0.000 0.713 427 G HN 1.406 nan 8.290 nan 0.000 0.515 428 G N 0.167 109.089 108.800 0.204 0.000 2.332 428 G HA2 0.563 4.523 3.960 -0.000 0.000 0.310 428 G HA3 0.563 4.523 3.960 -0.000 0.000 0.310 428 G C 0.734 175.599 174.900 -0.058 0.000 1.123 428 G CA -0.224 44.925 45.100 0.081 0.000 0.873 428 G HN 0.827 nan 8.290 nan 0.000 0.460 429 W N 1.455 122.568 121.300 -0.311 0.000 2.086 429 W HA 0.533 5.193 4.660 -0.000 0.000 0.355 429 W C -0.535 175.733 176.519 -0.419 0.000 1.313 429 W CA -1.132 55.750 57.345 -0.771 0.000 1.358 429 W CB 0.375 29.395 29.460 -0.733 0.000 1.166 429 W HN 0.487 nan 8.180 nan 0.000 0.630 430 N N 0.801 119.373 118.700 -0.213 0.000 2.493 430 N HA 0.290 5.030 4.740 -0.000 0.000 0.279 430 N C -1.628 173.876 175.510 -0.010 0.000 1.082 430 N CA -0.601 52.321 53.050 -0.214 0.000 0.963 430 N CB 1.769 40.127 38.487 -0.214 0.000 1.627 430 N HN 0.321 nan 8.380 nan 0.000 0.499 431 I N 2.147 122.743 120.570 0.044 0.000 2.365 431 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 431 I C -0.035 176.083 176.117 0.002 0.000 1.004 431 I CA -0.496 60.861 61.300 0.094 0.000 1.311 431 I CB 1.250 39.352 38.000 0.170 0.000 1.401 431 I HN 0.393 nan 8.210 nan 0.000 0.491 432 E N 6.063 126.260 120.200 -0.005 0.000 2.152 432 E HA 0.163 4.513 4.350 -0.000 0.000 0.285 432 E C -0.018 176.541 176.600 -0.067 0.000 1.043 432 E CA 0.008 56.372 56.400 -0.060 0.000 0.839 432 E CB 1.082 30.739 29.700 -0.072 0.000 1.069 432 E HN 0.521 nan 8.360 nan 0.000 0.399 433 E N 1.575 121.723 120.200 -0.086 0.000 2.498 433 E HA 0.031 4.381 4.350 -0.000 0.000 0.203 433 E C 0.714 177.253 176.600 -0.101 0.000 1.013 433 E CA 0.024 56.381 56.400 -0.072 0.000 0.927 433 E CB 0.497 30.165 29.700 -0.053 0.000 1.012 433 E HN 0.410 nan 8.360 nan 0.000 0.482 434 E N -0.090 119.998 120.200 -0.188 0.000 2.435 434 E HA -0.012 4.338 4.350 -0.000 0.000 0.195 434 E C 1.195 177.576 176.600 -0.365 0.000 1.029 434 E CA 0.550 56.775 56.400 -0.291 0.000 0.865 434 E CB 0.406 29.830 29.700 -0.460 0.000 0.833 434 E HN 0.385 nan 8.360 nan 0.000 0.510 435 G N 0.756 109.396 108.800 -0.267 0.000 2.284 435 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.230 435 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.230 435 G C 0.028 174.768 174.900 -0.266 0.000 1.021 435 G CA 0.466 45.456 45.100 -0.183 0.000 0.619 435 G HN 0.330 nan 8.290 nan 0.000 0.510 436 Y N -1.247 118.853 120.300 -0.334 0.000 2.669 436 Y HA 0.913 5.463 4.550 0.000 0.000 0.335 436 Y C -0.398 175.431 175.900 -0.119 0.000 1.116 436 Y CA -1.159 56.800 58.100 -0.236 0.000 1.081 436 Y CB 1.300 39.560 38.460 -0.333 0.000 1.297 436 Y HN 0.447 nan 8.280 nan 0.000 0.484 437 Q N 1.045 120.937 119.800 0.154 0.000 2.647 437 Q HA 0.813 5.153 4.340 -0.000 0.000 0.283 437 Q C -2.161 173.912 176.000 0.121 0.000 0.943 437 Q CA -0.225 55.635 55.803 0.094 0.000 0.813 437 Q CB 2.334 31.088 28.738 0.027 0.000 1.477 437 Q HN 1.355 nan 8.270 nan 0.000 0.393 438 A N 0.875 123.750 122.820 0.092 0.000 2.574 438 A HA 0.843 5.163 4.320 -0.000 0.000 0.297 438 A C -1.348 176.271 177.584 0.057 0.000 1.062 438 A CA -0.001 52.083 52.037 0.079 0.000 0.686 438 A CB 1.257 20.306 19.000 0.082 0.000 1.285 438 A HN 1.368 nan 8.150 nan 0.000 0.403 439 V N -0.995 118.951 119.914 0.054 0.000 3.040 439 V HA 1.039 5.159 4.120 -0.000 0.000 0.312 439 V C 0.314 176.429 176.094 0.035 0.000 1.115 439 V CA 0.116 62.440 62.300 0.039 0.000 0.998 439 V CB 0.995 32.843 31.823 0.042 0.000 1.042 439 V HN 2.952 nan 8.190 nan 0.000 0.433 440 G N 2.117 110.931 108.800 0.024 0.000 2.498 440 G HA2 0.070 4.030 3.960 -0.000 0.000 0.651 440 G HA3 0.070 4.030 3.960 -0.000 0.000 0.651 440 G C 0.567 175.485 174.900 0.031 0.000 1.284 440 G CA 0.388 45.502 45.100 0.025 0.000 0.950 440 G HN 2.281 nan 8.290 nan 0.000 0.511 441 S N -1.163 114.562 115.700 0.041 0.000 2.399 441 S HA 0.125 4.595 4.470 -0.000 0.000 0.231 441 S C 2.233 176.902 174.600 0.116 0.000 1.022 441 S CA 2.052 60.288 58.200 0.060 0.000 0.983 441 S CB -0.215 63.022 63.200 0.060 0.000 0.803 441 S HN 2.171 nan 8.310 nan 0.000 0.480 442 G N 1.251 110.138 108.800 0.144 0.000 3.233 442 G HA2 0.203 4.163 3.960 -0.000 0.000 0.227 442 G HA3 0.203 4.163 3.960 -0.000 0.000 0.227 442 G C 1.288 176.299 174.900 0.185 0.000 1.175 442 G CA 0.388 45.658 45.100 0.282 0.000 0.781 442 G HN 0.664 nan 8.290 nan 0.000 0.542 443 S N 0.185 115.920 115.700 0.060 0.000 2.399 443 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 443 S C 2.170 176.752 174.600 -0.030 0.000 1.022 443 S CA 0.423 58.639 58.200 0.026 0.000 0.983 443 S CB -0.244 62.962 63.200 0.010 0.000 0.803 443 S HN 0.229 nan 8.310 nan 0.000 0.480 444 L N -0.509 120.605 121.223 -0.182 0.000 2.056 444 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 444 L C 2.464 179.173 176.870 -0.268 0.000 1.078 444 L CA 1.549 56.206 54.840 -0.305 0.000 0.749 444 L CB -0.794 40.935 42.059 -0.551 0.000 0.901 444 L HN 0.331 nan 8.230 nan 0.000 0.433 445 F N 0.086 120.042 119.950 0.010 0.000 2.186 445 F HA -0.095 4.432 4.527 0.000 0.000 0.299 445 F C 2.657 178.460 175.800 0.004 0.000 1.090 445 F CA 0.953 58.956 58.000 0.006 0.000 1.307 445 F CB -1.092 37.907 39.000 -0.001 0.000 1.019 445 F HN 0.008 nan 8.300 nan 0.000 0.489 446 A N 0.276 123.214 122.820 0.198 0.000 1.877 446 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 446 A C 2.264 179.869 177.584 0.035 0.000 1.186 446 A CA 1.708 53.809 52.037 0.108 0.000 0.620 446 A CB -0.692 18.367 19.000 0.099 0.000 0.822 446 A HN 0.304 nan 8.150 nan 0.000 0.443 447 K N -0.252 120.173 120.400 0.042 0.000 2.057 447 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 447 K C 2.322 178.920 176.600 -0.004 0.000 1.049 447 K CA 1.489 57.808 56.287 0.053 0.000 0.931 447 K CB -0.175 32.407 32.500 0.137 0.000 0.714 447 K HN 0.425 nan 8.250 nan 0.000 0.440 448 S N 0.223 115.935 115.700 0.020 0.000 2.423 448 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 448 S C 1.935 176.538 174.600 0.005 0.000 1.014 448 S CA 1.160 59.374 58.200 0.024 0.000 0.965 448 S CB -0.074 63.150 63.200 0.040 0.000 0.785 448 S HN 0.309 nan 8.310 nan 0.000 0.495 449 S N 1.301 117.005 115.700 0.006 0.000 2.357 449 S HA 0.027 4.497 4.470 -0.000 0.000 0.221 449 S C 1.918 176.464 174.600 -0.091 0.000 1.031 449 S CA 0.891 59.088 58.200 -0.005 0.000 0.982 449 S CB -0.301 62.920 63.200 0.036 0.000 0.853 449 S HN 0.430 nan 8.310 nan 0.000 0.458 450 M N 1.036 120.504 119.600 -0.221 0.000 2.149 450 M HA -0.129 4.351 4.480 -0.000 0.000 0.261 450 M C 2.310 178.311 176.300 -0.498 0.000 1.064 450 M CA 1.610 56.637 55.300 -0.455 0.000 1.102 450 M CB -0.396 31.678 32.600 -0.877 0.000 1.369 450 M HN 0.321 nan 8.290 nan 0.000 0.408 451 K N 0.528 120.690 120.400 -0.396 0.000 2.074 451 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 451 K C 1.813 178.426 176.600 0.023 0.000 1.048 451 K CA 1.364 57.611 56.287 -0.067 0.000 0.926 451 K CB 0.137 32.677 32.500 0.068 0.000 0.713 451 K HN 0.166 nan 8.250 nan 0.000 0.444 452 K N 0.083 120.482 120.400 -0.002 0.000 2.243 452 K HA 0.020 4.340 4.320 -0.000 0.000 0.201 452 K C 1.871 178.490 176.600 0.033 0.000 1.051 452 K CA 0.672 56.975 56.287 0.028 0.000 0.970 452 K CB 0.259 32.773 32.500 0.022 0.000 0.755 452 K HN 0.265 nan 8.250 nan 0.000 0.465 453 L N -0.479 120.756 121.223 0.019 0.000 2.585 453 L HA 0.056 4.396 4.340 -0.000 0.000 0.226 453 L C 2.009 178.932 176.870 0.088 0.000 1.113 453 L CA 0.039 54.900 54.840 0.036 0.000 0.876 453 L CB -0.228 41.841 42.059 0.018 0.000 1.072 453 L HN -0.008 nan 8.230 nan 0.000 0.468 454 Y N 1.770 122.043 120.300 -0.045 0.000 2.242 454 Y HA -0.265 4.285 4.550 -0.000 0.000 0.291 454 Y C 2.846 178.773 175.900 0.045 0.000 1.137 454 Y CA 1.081 59.185 58.100 0.006 0.000 1.181 454 Y CB -0.332 38.165 38.460 0.062 0.000 0.989 454 Y HN 0.280 nan 8.280 nan 0.000 0.527 455 S N -0.199 115.515 115.700 0.023 0.000 2.413 455 S HA -0.343 4.127 4.470 -0.000 0.000 0.237 455 S C 1.544 176.089 174.600 -0.092 0.000 1.044 455 S CA 1.875 60.043 58.200 -0.053 0.000 1.024 455 S CB -0.779 62.426 63.200 0.008 0.000 0.829 455 S HN 0.715 nan 8.310 nan 0.000 0.475 456 Q N 0.559 120.322 119.800 -0.061 0.000 2.365 456 Q HA 0.288 4.628 4.340 -0.000 0.000 0.203 456 Q C -0.513 175.444 176.000 -0.072 0.000 0.929 456 Q CA -0.036 55.736 55.803 -0.052 0.000 0.948 456 Q CB 0.180 28.904 28.738 -0.023 0.000 1.043 456 Q HN 0.385 nan 8.270 nan 0.000 0.505 457 V N 1.640 121.472 119.914 -0.136 0.000 2.385 457 V HA 0.069 4.189 4.120 -0.000 0.000 0.269 457 V C 0.986 177.021 176.094 -0.099 0.000 1.043 457 V CA 0.539 62.773 62.300 -0.109 0.000 0.906 457 V CB 1.164 32.924 31.823 -0.105 0.000 0.995 457 V HN 0.392 nan 8.190 nan 0.000 0.467 458 T N -0.515 114.013 114.554 -0.044 0.000 2.980 458 T HA 0.223 4.573 4.350 -0.000 0.000 0.252 458 T C 0.162 174.875 174.700 0.022 0.000 0.962 458 T CA 0.186 62.276 62.100 -0.016 0.000 0.932 458 T CB 0.468 69.321 68.868 -0.025 0.000 1.188 458 T HN 0.654 nan 8.240 nan 0.000 0.500 459 D N -0.214 120.167 120.400 -0.030 0.000 2.744 459 D HA 0.428 5.068 4.640 -0.000 0.000 0.304 459 D C 1.314 177.361 176.300 -0.422 0.000 1.179 459 D CA -0.262 53.689 54.000 -0.081 0.000 1.024 459 D CB 0.737 41.492 40.800 -0.076 0.000 1.453 459 D HN 0.045 nan 8.370 nan 0.000 0.529 460 G N -0.783 107.554 108.800 -0.771 0.000 2.471 460 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 460 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 460 G C 0.990 175.581 174.900 -0.515 0.000 1.125 460 G CA 1.031 45.373 45.100 -1.263 0.000 0.775 460 G HN 0.562 nan 8.290 nan 0.000 0.548 461 D N 1.037 121.263 120.400 -0.290 0.000 2.137 461 D HA -0.108 4.532 4.640 -0.000 0.000 0.202 461 D C 2.829 179.052 176.300 -0.128 0.000 0.970 461 D CA 1.462 55.363 54.000 -0.166 0.000 0.837 461 D CB -0.240 40.494 40.800 -0.110 0.000 0.981 461 D HN 0.338 nan 8.370 nan 0.000 0.475 462 S N -0.609 115.018 115.700 -0.121 0.000 2.387 462 S HA 0.002 4.472 4.470 -0.000 0.000 0.226 462 S C 2.334 176.905 174.600 -0.048 0.000 1.026 462 S CA 1.142 59.299 58.200 -0.071 0.000 0.972 462 S CB -1.072 62.094 63.200 -0.056 0.000 0.814 462 S HN 0.262 nan 8.310 nan 0.000 0.477 463 G N 2.312 111.065 108.800 -0.077 0.000 2.476 463 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.218 463 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.218 463 G C 1.396 176.311 174.900 0.026 0.000 1.164 463 G CA 0.980 46.092 45.100 0.019 0.000 0.768 463 G HN 0.444 nan 8.290 nan 0.000 0.560 464 L N 0.045 121.244 121.223 -0.040 0.000 2.042 464 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 464 L C 2.967 179.840 176.870 0.006 0.000 1.076 464 L CA 1.698 56.534 54.840 -0.007 0.000 0.749 464 L CB -0.354 41.681 42.059 -0.039 0.000 0.893 464 L HN 0.294 nan 8.230 nan 0.000 0.432 465 R N -0.722 119.771 120.500 -0.012 0.000 2.062 465 R HA -0.149 4.191 4.340 -0.000 0.000 0.231 465 R C 2.179 178.487 176.300 0.013 0.000 1.136 465 R CA 1.716 57.812 56.100 -0.007 0.000 0.948 465 R CB -0.226 30.060 30.300 -0.023 0.000 0.845 465 R HN 0.206 nan 8.270 nan 0.000 0.430 466 V N 1.388 121.317 119.914 0.026 0.000 2.282 466 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 466 V C 2.546 178.672 176.094 0.053 0.000 1.057 466 V CA 2.037 64.363 62.300 0.044 0.000 1.032 466 V CB -0.882 30.988 31.823 0.078 0.000 0.645 466 V HN 0.573 nan 8.190 nan 0.000 0.447 467 A N -0.408 122.454 122.820 0.070 0.000 1.892 467 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 467 A C 2.386 180.014 177.584 0.072 0.000 1.188 467 A CA 2.462 54.545 52.037 0.076 0.000 0.631 467 A CB -0.844 18.210 19.000 0.090 0.000 0.822 467 A HN 0.356 nan 8.150 nan 0.000 0.447 468 V N -0.326 119.628 119.914 0.065 0.000 2.515 468 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 468 V C 2.467 178.620 176.094 0.098 0.000 1.058 468 V CA 2.252 64.600 62.300 0.081 0.000 1.064 468 V CB -0.557 31.306 31.823 0.066 0.000 0.675 468 V HN 0.776 nan 8.190 nan 0.000 0.461 469 E N 0.139 120.378 120.200 0.066 0.000 2.072 469 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 469 E C 2.274 178.947 176.600 0.120 0.000 0.982 469 E CA 1.093 57.536 56.400 0.072 0.000 0.803 469 E CB -0.221 29.491 29.700 0.020 0.000 0.755 469 E HN 0.556 nan 8.360 nan 0.000 0.453 470 A N 1.107 123.976 122.820 0.082 0.000 1.883 470 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 470 A C 2.169 179.814 177.584 0.102 0.000 1.186 470 A CA 1.274 53.357 52.037 0.076 0.000 0.624 470 A CB -0.757 18.265 19.000 0.037 0.000 0.822 470 A HN 0.336 nan 8.150 nan 0.000 0.444 471 L N -2.245 119.042 121.223 0.107 0.000 2.275 471 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 471 L C 2.507 179.441 176.870 0.108 0.000 1.119 471 L CA 1.396 56.295 54.840 0.099 0.000 0.790 471 L CB -0.462 41.654 42.059 0.094 0.000 0.919 471 L HN 0.652 nan 8.230 nan 0.000 0.443 472 Y N 0.788 121.100 120.300 0.020 0.000 2.220 472 Y HA -0.219 4.331 4.550 -0.000 0.000 0.291 472 Y C 2.306 178.199 175.900 -0.011 0.000 1.129 472 Y CA 1.488 59.591 58.100 0.005 0.000 1.161 472 Y CB 0.039 38.506 38.460 0.012 0.000 0.997 472 Y HN 0.150 nan 8.280 nan 0.000 0.522 473 D N 0.172 120.669 120.400 0.162 0.000 2.178 473 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 473 D C 2.202 178.474 176.300 -0.047 0.000 0.980 473 D CA 1.296 55.333 54.000 0.061 0.000 0.842 473 D CB -0.341 40.527 40.800 0.114 0.000 0.948 473 D HN 0.501 nan 8.370 nan 0.000 0.472 474 A N 0.985 123.814 122.820 0.015 0.000 1.898 474 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 474 A C 2.279 179.794 177.584 -0.116 0.000 1.181 474 A CA 1.937 53.995 52.037 0.034 0.000 0.620 474 A CB -0.545 18.521 19.000 0.109 0.000 0.819 474 A HN 0.225 nan 8.150 nan 0.000 0.442 475 A N -0.696 122.037 122.820 -0.146 0.000 2.066 475 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 475 A C 1.771 179.182 177.584 -0.287 0.000 1.157 475 A CA 1.788 53.708 52.037 -0.196 0.000 0.670 475 A CB -0.430 18.450 19.000 -0.200 0.000 0.804 475 A HN 0.460 nan 8.150 nan 0.000 0.453 476 D N -0.179 120.008 120.400 -0.354 0.000 2.194 476 D HA -0.074 4.566 4.640 -0.000 0.000 0.204 476 D C 0.810 176.901 176.300 -0.349 0.000 0.964 476 D CA 1.123 54.907 54.000 -0.360 0.000 0.846 476 D CB 0.011 40.614 40.800 -0.329 0.000 0.962 476 D HN 0.391 nan 8.370 nan 0.000 0.490 477 D N -0.666 119.426 120.400 -0.514 0.000 2.441 477 D HA 0.061 4.701 4.640 -0.000 0.000 0.210 477 D C -0.413 175.476 176.300 -0.684 0.000 1.102 477 D CA 0.025 53.574 54.000 -0.752 0.000 0.840 477 D CB 0.861 40.811 40.800 -1.416 0.000 0.990 477 D HN 0.187 nan 8.370 nan 0.000 0.505 478 D N -0.339 119.806 120.400 -0.426 0.000 2.629 478 D HA 0.118 4.758 4.640 -0.000 0.000 0.250 478 D C 0.993 177.231 176.300 -0.104 0.000 1.126 478 D CA -0.468 53.440 54.000 -0.154 0.000 0.852 478 D CB 1.580 42.395 40.800 0.025 0.000 1.335 478 D HN -0.210 nan 8.370 nan 0.000 0.518 479 S N 2.128 117.790 115.700 -0.063 0.000 2.527 479 S HA 0.080 4.550 4.470 -0.000 0.000 0.222 479 S C 1.643 176.220 174.600 -0.038 0.000 0.985 479 S CA 0.375 58.539 58.200 -0.059 0.000 0.921 479 S CB 0.242 63.414 63.200 -0.047 0.000 0.772 479 S HN 0.429 nan 8.310 nan 0.000 0.529 480 A N 0.967 123.777 122.820 -0.016 0.000 2.218 480 A HA 0.343 4.663 4.320 -0.000 0.000 0.209 480 A C 0.926 178.506 177.584 -0.008 0.000 1.168 480 A CA 0.217 52.251 52.037 -0.006 0.000 0.804 480 A CB -0.221 18.785 19.000 0.011 0.000 0.834 480 A HN 0.429 nan 8.150 nan 0.000 0.482 481 T N 0.555 115.099 114.554 -0.016 0.000 2.795 481 T HA 0.529 4.879 4.350 -0.000 0.000 0.282 481 T C 0.301 174.972 174.700 -0.049 0.000 0.980 481 T CA 0.021 62.109 62.100 -0.019 0.000 1.012 481 T CB 1.534 70.399 68.868 -0.005 0.000 0.936 481 T HN 0.317 nan 8.240 nan 0.000 0.457 482 G N 1.390 110.165 108.800 -0.042 0.000 2.377 482 G HA2 0.584 4.544 3.960 -0.000 0.000 0.299 482 G HA3 0.584 4.544 3.960 -0.000 0.000 0.299 482 G C 0.335 175.192 174.900 -0.073 0.000 1.150 482 G CA -0.641 44.422 45.100 -0.061 0.000 0.847 482 G HN 0.865 nan 8.290 nan 0.000 0.501 483 G N 0.704 109.441 108.800 -0.105 0.000 2.543 483 G HA2 0.596 4.556 3.960 -0.000 0.000 0.290 483 G HA3 0.596 4.556 3.960 -0.000 0.000 0.290 483 G C -2.566 172.279 174.900 -0.092 0.000 1.310 483 G CA -1.137 43.898 45.100 -0.108 0.000 1.025 483 G HN 0.512 nan 8.290 nan 0.000 0.502 484 P HA 0.171 nan 4.420 nan 0.000 0.276 484 P C -0.925 176.193 177.300 -0.303 0.000 1.253 484 P CA -0.191 62.776 63.100 -0.221 0.000 0.766 484 P CB 0.981 32.660 31.700 -0.036 0.000 0.845 485 D N 3.498 123.641 120.400 -0.427 0.000 2.393 485 D HA 0.075 4.715 4.640 -0.000 0.000 0.232 485 D C 1.028 177.109 176.300 -0.365 0.000 1.192 485 D CA -0.031 53.787 54.000 -0.304 0.000 0.882 485 D CB 0.448 41.117 40.800 -0.219 0.000 1.038 485 D HN 0.233 nan 8.370 nan 0.000 0.499 486 L N 3.049 124.149 121.223 -0.205 0.000 2.179 486 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 486 L C 2.262 179.109 176.870 -0.039 0.000 1.096 486 L CA 0.290 55.074 54.840 -0.094 0.000 0.779 486 L CB -0.124 41.937 42.059 0.002 0.000 0.922 486 L HN 0.308 nan 8.230 nan 0.000 0.443 487 V N 0.023 119.908 119.914 -0.049 0.000 2.343 487 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 487 V C 2.391 178.472 176.094 -0.021 0.000 1.051 487 V CA 1.797 64.082 62.300 -0.025 0.000 1.036 487 V CB -0.561 31.245 31.823 -0.029 0.000 0.654 487 V HN 0.417 nan 8.190 nan 0.000 0.451 488 R N -0.515 119.956 120.500 -0.048 0.000 2.312 488 R HA 0.252 4.592 4.340 -0.000 0.000 0.205 488 R C 1.386 177.678 176.300 -0.013 0.000 0.904 488 R CA 0.587 56.669 56.100 -0.031 0.000 1.052 488 R CB 0.373 30.646 30.300 -0.046 0.000 1.014 488 R HN 0.596 nan 8.270 nan 0.000 0.503 489 G N 2.125 110.906 108.800 -0.033 0.000 2.314 489 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.292 489 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.292 489 G C -0.126 174.828 174.900 0.090 0.000 1.059 489 G CA 0.081 45.242 45.100 0.102 0.000 0.982 489 G HN 0.243 nan 8.290 nan 0.000 0.505 490 I N -0.442 119.983 120.570 -0.241 0.000 2.389 490 I HA 0.674 4.844 4.170 -0.000 0.000 0.288 490 I C -0.110 175.775 176.117 -0.387 0.000 0.999 490 I CA -0.945 60.280 61.300 -0.125 0.000 1.129 490 I CB 1.190 39.134 38.000 -0.093 0.000 1.288 490 I HN -0.021 nan 8.210 nan 0.000 0.444 491 F N 5.358 125.314 119.950 0.011 0.000 2.631 491 F HA 0.626 5.153 4.527 -0.000 0.000 0.328 491 F C -2.316 173.491 175.800 0.011 0.000 1.067 491 F CA -2.717 55.293 58.000 0.016 0.000 0.969 491 F CB 0.610 39.620 39.000 0.017 0.000 1.332 491 F HN 0.180 nan 8.300 nan 0.000 0.490 492 P HA 0.130 nan 4.420 nan 0.000 0.269 492 P C -0.503 176.856 177.300 0.098 0.000 1.215 492 P CA -0.227 62.943 63.100 0.117 0.000 0.780 492 P CB 0.336 32.103 31.700 0.113 0.000 0.898 493 T N -0.737 113.844 114.554 0.046 0.000 2.909 493 T HA 0.738 5.088 4.350 -0.000 0.000 0.286 493 T C -0.298 174.414 174.700 0.020 0.000 1.002 493 T CA -0.644 61.467 62.100 0.017 0.000 1.074 493 T CB 1.021 69.865 68.868 -0.039 0.000 0.984 493 T HN 0.452 nan 8.240 nan 0.000 0.495 494 A N 1.694 124.526 122.820 0.020 0.000 2.527 494 A HA 0.814 5.134 4.320 -0.000 0.000 0.293 494 A C -1.119 176.485 177.584 0.033 0.000 1.117 494 A CA -0.859 51.198 52.037 0.033 0.000 0.723 494 A CB 1.957 20.982 19.000 0.042 0.000 1.313 494 A HN 0.904 nan 8.150 nan 0.000 0.411 495 V N 1.763 121.711 119.914 0.055 0.000 2.686 495 V HA 0.439 4.559 4.120 -0.000 0.000 0.306 495 V C -0.818 175.333 176.094 0.096 0.000 1.065 495 V CA -0.301 62.038 62.300 0.065 0.000 0.894 495 V CB 1.740 33.607 31.823 0.073 0.000 1.004 495 V HN 0.752 nan 8.190 nan 0.000 0.424 496 I N 5.411 126.036 120.570 0.092 0.000 2.493 496 I HA 0.562 4.732 4.170 -0.000 0.000 0.298 496 I C -0.741 175.447 176.117 0.119 0.000 0.998 496 I CA -0.604 60.781 61.300 0.141 0.000 1.137 496 I CB 2.037 40.119 38.000 0.136 0.000 1.310 496 I HN 0.428 nan 8.210 nan 0.000 0.445 497 I N 5.219 125.880 120.570 0.152 0.000 2.498 497 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 497 I C -0.861 175.288 176.117 0.053 0.000 1.032 497 I CA -0.494 60.867 61.300 0.103 0.000 1.073 497 I CB 1.988 40.094 38.000 0.176 0.000 1.251 497 I HN 0.593 nan 8.210 nan 0.000 0.426 498 D N 4.827 125.150 120.400 -0.129 0.000 2.812 498 D HA 0.343 4.983 4.640 -0.000 0.000 0.318 498 D C 0.585 176.436 176.300 -0.748 0.000 1.234 498 D CA -0.534 53.227 54.000 -0.397 0.000 0.989 498 D CB 1.434 42.176 40.800 -0.096 0.000 1.442 498 D HN 0.393 nan 8.370 nan 0.000 0.537 499 A N 0.104 122.483 122.820 -0.736 0.000 1.940 499 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 499 A C 1.591 179.163 177.584 -0.020 0.000 1.176 499 A CA 2.348 54.152 52.037 -0.390 0.000 0.631 499 A CB -0.984 17.950 19.000 -0.111 0.000 0.814 499 A HN 0.589 nan 8.150 nan 0.000 0.446 500 D N -1.448 118.907 120.400 -0.074 0.000 2.117 500 D HA 0.318 4.958 4.640 -0.000 0.000 0.197 500 D C 1.161 177.374 176.300 -0.145 0.000 0.987 500 D CA 1.871 55.842 54.000 -0.049 0.000 0.829 500 D CB 0.004 40.774 40.800 -0.049 0.000 0.961 500 D HN 0.706 nan 8.370 nan 0.000 0.460 501 G N -1.627 107.020 108.800 -0.254 0.000 2.369 501 G HA2 0.387 4.347 3.960 -0.000 0.000 0.293 501 G HA3 0.387 4.347 3.960 -0.000 0.000 0.293 501 G C -1.471 173.262 174.900 -0.278 0.000 1.301 501 G CA -0.420 44.369 45.100 -0.519 0.000 0.913 501 G HN 0.292 nan 8.290 nan 0.000 0.540 502 A N -0.775 121.893 122.820 -0.254 0.000 2.366 502 A HA 0.758 5.078 4.320 -0.000 0.000 0.272 502 A C 0.049 177.600 177.584 -0.053 0.000 1.135 502 A CA -0.111 51.877 52.037 -0.082 0.000 0.804 502 A CB 0.769 19.750 19.000 -0.031 0.000 1.064 502 A HN 1.808 nan 8.150 nan 0.000 0.499 503 V N 2.589 122.496 119.914 -0.011 0.000 2.841 503 V HA 0.290 4.410 4.120 -0.000 0.000 0.310 503 V C -0.645 175.458 176.094 0.016 0.000 1.090 503 V CA -1.056 61.241 62.300 -0.005 0.000 0.930 503 V CB 2.132 33.950 31.823 -0.008 0.000 1.014 503 V HN 0.897 nan 8.190 nan 0.000 0.425 504 D N 2.069 122.478 120.400 0.014 0.000 2.351 504 D HA 0.282 4.922 4.640 -0.000 0.000 0.251 504 D C -0.233 176.072 176.300 0.009 0.000 1.137 504 D CA 0.126 54.136 54.000 0.016 0.000 0.879 504 D CB 2.137 42.946 40.800 0.016 0.000 1.181 504 D HN 0.268 nan 8.370 nan 0.000 0.448 505 V N 5.075 124.995 119.914 0.010 0.000 2.555 505 V HA 0.133 4.253 4.120 -0.000 0.000 0.286 505 V C -1.839 174.248 176.094 -0.011 0.000 1.044 505 V CA -1.263 61.036 62.300 -0.000 0.000 1.026 505 V CB 0.814 32.639 31.823 0.003 0.000 0.981 505 V HN 0.417 nan 8.190 nan 0.000 0.480 506 P HA 0.157 nan 4.420 nan 0.000 0.271 506 P C 0.781 178.050 177.300 -0.052 0.000 1.216 506 P CA -0.192 62.890 63.100 -0.030 0.000 0.776 506 P CB 0.826 32.505 31.700 -0.035 0.000 0.881 507 E N 1.239 121.408 120.200 -0.052 0.000 2.085 507 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 507 E C 1.498 177.983 176.600 -0.191 0.000 0.994 507 E CA 1.614 57.956 56.400 -0.096 0.000 0.801 507 E CB -0.111 29.562 29.700 -0.046 0.000 0.743 507 E HN 0.403 nan 8.360 nan 0.000 0.453 508 S N 0.506 116.120 115.700 -0.143 0.000 2.387 508 S HA -0.256 4.214 4.470 -0.000 0.000 0.230 508 S C 1.868 176.365 174.600 -0.171 0.000 1.035 508 S CA 1.482 59.585 58.200 -0.162 0.000 1.014 508 S CB -0.352 62.790 63.200 -0.097 0.000 0.836 508 S HN 0.254 nan 8.310 nan 0.000 0.466 509 R N 0.672 121.096 120.500 -0.127 0.000 2.096 509 R HA 0.056 4.396 4.340 -0.000 0.000 0.235 509 R C 2.109 178.331 176.300 -0.131 0.000 1.127 509 R CA 1.203 57.238 56.100 -0.108 0.000 0.968 509 R CB -0.259 29.997 30.300 -0.073 0.000 0.861 509 R HN 0.422 nan 8.270 nan 0.000 0.440 510 I N 0.005 120.480 120.570 -0.159 0.000 2.333 510 I HA -0.136 4.034 4.170 -0.000 0.000 0.246 510 I C 2.450 178.392 176.117 -0.291 0.000 1.106 510 I CA 0.839 62.050 61.300 -0.147 0.000 1.411 510 I CB -0.361 37.598 38.000 -0.068 0.000 1.082 510 I HN 0.238 nan 8.210 nan 0.000 0.420 511 A N 0.930 123.339 122.820 -0.685 0.000 1.852 511 A HA -0.350 3.970 4.320 -0.000 0.000 0.217 511 A C 2.291 179.664 177.584 -0.352 0.000 1.215 511 A CA 2.394 53.814 52.037 -1.029 0.000 0.641 511 A CB -1.087 17.200 19.000 -1.188 0.000 0.838 511 A HN 0.524 nan 8.150 nan 0.000 0.450 512 E N -0.447 119.605 120.200 -0.248 0.000 2.136 512 E HA -0.258 4.092 4.350 -0.000 0.000 0.202 512 E C 1.964 178.511 176.600 -0.090 0.000 1.019 512 E CA 1.649 57.971 56.400 -0.129 0.000 0.819 512 E CB -0.263 29.373 29.700 -0.106 0.000 0.739 512 E HN 0.623 nan 8.360 nan 0.000 0.458 513 L N -0.254 120.913 121.223 -0.094 0.000 2.109 513 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 513 L C 2.579 179.430 176.870 -0.033 0.000 1.086 513 L CA 1.019 55.825 54.840 -0.057 0.000 0.760 513 L CB -0.325 41.705 42.059 -0.048 0.000 0.910 513 L HN 0.258 nan 8.230 nan 0.000 0.437 514 A N -0.492 122.333 122.820 0.007 0.000 1.898 514 A HA -0.163 4.157 4.320 -0.000 0.000 0.214 514 A C 2.284 179.896 177.584 0.047 0.000 1.183 514 A CA 0.813 52.892 52.037 0.069 0.000 0.622 514 A CB -0.390 18.768 19.000 0.263 0.000 0.824 514 A HN 0.241 nan 8.150 nan 0.000 0.444 515 R N -0.344 120.199 120.500 0.072 0.000 2.117 515 R HA -0.188 4.152 4.340 -0.000 0.000 0.243 515 R C 2.349 178.644 176.300 -0.010 0.000 1.143 515 R CA 1.324 57.453 56.100 0.047 0.000 0.968 515 R CB -0.371 29.951 30.300 0.037 0.000 0.863 515 R HN 0.541 nan 8.270 nan 0.000 0.444 516 A N 1.093 123.894 122.820 -0.032 0.000 1.835 516 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 516 A C 2.079 179.615 177.584 -0.081 0.000 1.199 516 A CA 1.445 53.452 52.037 -0.050 0.000 0.615 516 A CB -0.651 18.319 19.000 -0.051 0.000 0.838 516 A HN 0.239 nan 8.150 nan 0.000 0.444 517 I N -0.222 120.278 120.570 -0.117 0.000 2.091 517 I HA -0.370 3.800 4.170 -0.000 0.000 0.240 517 I C 2.431 178.383 176.117 -0.274 0.000 1.046 517 I CA 2.002 63.175 61.300 -0.212 0.000 1.306 517 I CB -0.587 37.233 38.000 -0.298 0.000 1.018 517 I HN 0.361 nan 8.210 nan 0.000 0.404 518 I N 0.559 120.965 120.570 -0.274 0.000 2.087 518 I HA -0.358 3.812 4.170 -0.000 0.000 0.240 518 I C 2.521 178.588 176.117 -0.084 0.000 1.054 518 I CA 1.850 63.048 61.300 -0.171 0.000 1.311 518 I CB -0.504 37.472 38.000 -0.040 0.000 1.024 518 I HN 0.278 nan 8.210 nan 0.000 0.402 519 E N -0.158 120.008 120.200 -0.056 0.000 2.209 519 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 519 E C 2.198 178.775 176.600 -0.038 0.000 0.993 519 E CA 1.375 57.755 56.400 -0.033 0.000 0.819 519 E CB -0.131 29.556 29.700 -0.022 0.000 0.745 519 E HN 0.351 nan 8.360 nan 0.000 0.477 520 S N 0.054 115.719 115.700 -0.059 0.000 2.428 520 S HA -0.049 4.421 4.470 -0.000 0.000 0.230 520 S C 1.608 176.181 174.600 -0.046 0.000 1.014 520 S CA 0.687 58.855 58.200 -0.053 0.000 0.957 520 S CB 0.092 63.251 63.200 -0.068 0.000 0.784 520 S HN 0.164 nan 8.310 nan 0.000 0.499 521 R N 0.554 121.021 120.500 -0.054 0.000 2.362 521 R HA 0.336 4.676 4.340 -0.000 0.000 0.227 521 R C 0.649 176.948 176.300 -0.001 0.000 0.905 521 R CA -0.129 55.957 56.100 -0.022 0.000 1.067 521 R CB 0.302 30.593 30.300 -0.015 0.000 1.078 521 R HN 0.174 nan 8.270 nan 0.000 0.516 522 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 58.202 58.200 0.003 0.000 1.107 522 S CB 0.000 63.201 63.200 0.002 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517