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 2ch4_1_A DATA FIRST_RESID 352 DATA SEQUENCE GSHMVPISFV FNRFPRMVRD LAKKMNKEVN FIMRGEDTEL DRTFVEEIGE DATA SEQUENCE PLLHLLRNAI DHGIEPKEER IAKGKPPIGT LILSARHEGN NVVIEVEDDG DATA SEQUENCE RGIDKEKIIR KAIEKGLIDE SKAATLSDQE ILNFLFVPGF STKEKVSEVS DATA SEQUENCE GRGVGMDVVK NVVESLNGSI SIESEKDKGT KVTIRLPLTL AIIQALLVKV DATA SEQUENCE NNLVYAIPIA NIDTILSISK EDIQRVQDRD VIVIRGEVIP VYRLWEVLQI DATA SEQUENCE EHKEELEEME AVIVRVGNRK YGIVVDDLLG QDDIVIKSLG KVFSEVKEFS DATA SEQUENCE GAAILGDGSI ALIINVSGIV 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 352 G HA2 0.000 nan 3.960 nan 0.000 0.244 352 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 352 G C 0.000 174.931 174.900 0.052 0.000 0.946 352 G CA 0.000 45.110 45.100 0.017 0.000 0.502 353 S N 0.924 116.649 115.700 0.041 0.000 3.462 353 S HA -0.349 4.121 4.470 0.001 0.000 0.370 353 S C 1.005 175.626 174.600 0.036 0.000 1.028 353 S CA 1.631 59.849 58.200 0.030 0.000 1.119 353 S CB -2.132 61.075 63.200 0.011 0.000 0.906 353 S HN 1.015 nan 8.310 nan 0.000 0.471 354 H N 0.479 119.515 119.070 -0.057 0.000 2.502 354 H HA 0.169 4.726 4.556 0.001 0.000 0.283 354 H C 1.293 176.563 175.328 -0.096 0.000 1.015 354 H CA 1.113 57.111 56.048 -0.084 0.000 1.298 354 H CB 0.028 29.733 29.762 -0.094 0.000 1.411 354 H HN 0.607 nan 8.280 nan 0.000 0.556 355 M N 1.065 120.661 119.600 -0.007 0.000 2.207 355 M HA 0.134 4.615 4.480 0.001 0.000 0.311 355 M C -0.238 176.012 176.300 -0.084 0.000 1.127 355 M CA 0.287 55.569 55.300 -0.030 0.000 1.181 355 M CB 1.465 34.090 32.600 0.042 0.000 1.409 355 M HN -0.160 nan 8.290 nan 0.000 0.461 356 V N 2.100 121.972 119.914 -0.069 0.000 2.891 356 V HA 0.337 4.458 4.120 0.001 0.000 0.304 356 V C -2.273 173.843 176.094 0.037 0.000 1.171 356 V CA -1.376 60.862 62.300 -0.103 0.000 0.943 356 V CB 2.809 34.415 31.823 -0.362 0.000 1.037 356 V HN 0.701 nan 8.190 nan 0.000 0.427 357 P HA 0.095 nan 4.420 nan 0.000 0.264 357 P C 0.860 178.265 177.300 0.175 0.000 1.183 357 P CA 0.382 63.571 63.100 0.147 0.000 0.763 357 P CB 1.066 32.867 31.700 0.169 0.000 0.807 358 I N 2.345 122.902 120.570 -0.021 0.000 3.241 358 I HA -0.224 3.946 4.170 0.001 0.000 0.280 358 I C 1.758 177.764 176.117 -0.185 0.000 1.320 358 I CA 0.805 62.011 61.300 -0.157 0.000 1.413 358 I CB 0.016 37.731 38.000 -0.477 0.000 1.060 358 I HN 0.306 nan 8.210 nan 0.000 0.500 359 S N 1.124 116.775 115.700 -0.082 0.000 2.368 359 S HA -0.276 4.195 4.470 0.001 0.000 0.226 359 S C 1.668 176.257 174.600 -0.018 0.000 1.044 359 S CA 1.645 59.799 58.200 -0.077 0.000 1.062 359 S CB -0.862 62.232 63.200 -0.176 0.000 0.931 359 S HN 0.470 nan 8.310 nan 0.000 0.440 360 F N 0.809 120.747 119.950 -0.021 0.000 2.127 360 F HA -0.214 4.314 4.527 0.001 0.000 0.299 360 F C 2.506 178.314 175.800 0.013 0.000 1.068 360 F CA 1.580 59.577 58.000 -0.007 0.000 1.263 360 F CB -0.549 38.441 39.000 -0.016 0.000 1.016 360 F HN 0.176 nan 8.300 nan 0.000 0.491 361 V N -1.682 118.373 119.914 0.235 0.000 2.922 361 V HA -0.069 4.052 4.120 0.001 0.000 0.242 361 V C 1.870 178.090 176.094 0.210 0.000 1.094 361 V CA 0.735 63.161 62.300 0.209 0.000 1.106 361 V CB -0.267 31.751 31.823 0.325 0.000 0.799 361 V HN 0.123 nan 8.190 nan 0.000 0.474 362 F N 1.520 121.509 119.950 0.066 0.000 2.546 362 F HA 0.058 4.586 4.527 0.001 0.000 0.298 362 F C 1.896 177.743 175.800 0.078 0.000 1.120 362 F CA 1.099 59.211 58.000 0.187 0.000 1.456 362 F CB -1.195 37.935 39.000 0.217 0.000 1.088 362 F HN 0.346 nan 8.300 nan 0.000 0.572 363 N N -0.129 118.642 118.700 0.118 0.000 2.424 363 N HA -0.057 4.684 4.740 0.001 0.000 0.178 363 N C 1.852 177.345 175.510 -0.029 0.000 1.060 363 N CA 0.232 53.313 53.050 0.052 0.000 0.901 363 N CB -0.108 38.375 38.487 -0.008 0.000 0.979 363 N HN 0.300 nan 8.380 nan 0.000 0.451 364 R N -0.363 120.016 120.500 -0.201 0.000 2.189 364 R HA 0.019 4.360 4.340 0.001 0.000 0.218 364 R C 0.818 177.045 176.300 -0.121 0.000 1.074 364 R CA 0.851 56.821 56.100 -0.217 0.000 0.991 364 R CB -0.515 29.579 30.300 -0.342 0.000 0.883 364 R HN 0.062 nan 8.270 nan 0.000 0.457 365 F N 2.758 122.741 119.950 0.055 0.000 2.053 365 F HA 0.048 4.576 4.527 0.001 0.000 0.292 365 F C -0.502 175.318 175.800 0.032 0.000 1.125 365 F CA 0.122 58.130 58.000 0.012 0.000 1.193 365 F CB -2.002 37.008 39.000 0.016 0.000 0.996 365 F HN -0.013 nan 8.300 nan 0.000 0.470 366 P HA -0.251 nan 4.420 nan 0.000 0.219 366 P C 1.653 179.057 177.300 0.173 0.000 1.149 366 P CA 1.833 65.163 63.100 0.383 0.000 0.835 366 P CB -0.037 31.837 31.700 0.290 0.000 0.778 367 R N -0.767 119.801 120.500 0.112 0.000 2.074 367 R HA 0.199 4.539 4.340 0.001 0.000 0.218 367 R C 2.644 178.956 176.300 0.020 0.000 1.137 367 R CA 0.888 57.020 56.100 0.053 0.000 0.998 367 R CB -0.744 29.579 30.300 0.037 0.000 0.895 367 R HN 0.232 nan 8.270 nan 0.000 0.442 368 M N 0.550 120.171 119.600 0.036 0.000 2.260 368 M HA -0.162 4.318 4.480 0.001 0.000 0.261 368 M C 2.201 178.467 176.300 -0.057 0.000 1.066 368 M CA 1.292 56.602 55.300 0.017 0.000 1.082 368 M CB -0.254 32.400 32.600 0.089 0.000 1.388 368 M HN -0.065 nan 8.290 nan 0.000 0.419 369 V N 0.041 119.876 119.914 -0.131 0.000 2.283 369 V HA -0.237 3.883 4.120 0.001 0.000 0.243 369 V C 2.397 178.397 176.094 -0.156 0.000 1.039 369 V CA 1.825 63.953 62.300 -0.287 0.000 1.016 369 V CB -0.736 30.695 31.823 -0.654 0.000 0.650 369 V HN 0.459 nan 8.190 nan 0.000 0.449 370 R N -0.138 120.315 120.500 -0.077 0.000 2.154 370 R HA -0.225 4.116 4.340 0.001 0.000 0.248 370 R C 1.932 178.212 176.300 -0.033 0.000 1.155 370 R CA 2.108 58.191 56.100 -0.029 0.000 0.979 370 R CB -0.251 30.054 30.300 0.009 0.000 0.869 370 R HN 0.572 nan 8.270 nan 0.000 0.452 371 D N 0.084 120.462 120.400 -0.037 0.000 2.149 371 D HA -0.080 4.560 4.640 0.001 0.000 0.206 371 D C 1.884 178.158 176.300 -0.044 0.000 0.967 371 D CA 0.712 54.693 54.000 -0.031 0.000 0.848 371 D CB -0.142 40.646 40.800 -0.021 0.000 0.998 371 D HN 0.225 nan 8.370 nan 0.000 0.474 372 L N 0.936 122.120 121.223 -0.065 0.000 2.349 372 L HA -0.156 4.184 4.340 0.001 0.000 0.220 372 L C 2.277 179.101 176.870 -0.077 0.000 1.130 372 L CA 0.522 55.316 54.840 -0.077 0.000 0.791 372 L CB -0.159 41.834 42.059 -0.110 0.000 0.918 372 L HN -0.024 nan 8.230 nan 0.000 0.444 373 A N -0.204 122.573 122.820 -0.071 0.000 1.855 373 A HA -0.161 4.159 4.320 0.001 0.000 0.213 373 A C 2.324 179.884 177.584 -0.040 0.000 1.195 373 A CA 1.149 53.151 52.037 -0.057 0.000 0.610 373 A CB -0.236 18.736 19.000 -0.048 0.000 0.837 373 A HN 0.220 nan 8.150 nan 0.000 0.444 374 K N 0.143 120.524 120.400 -0.031 0.000 2.020 374 K HA -0.146 4.174 4.320 0.001 0.000 0.212 374 K C 1.392 177.978 176.600 -0.024 0.000 1.050 374 K CA 1.685 57.959 56.287 -0.023 0.000 0.929 374 K CB -0.246 32.244 32.500 -0.017 0.000 0.714 374 K HN 0.327 nan 8.250 nan 0.000 0.443 375 K N 0.027 120.410 120.400 -0.029 0.000 2.687 375 K HA -0.058 4.262 4.320 0.001 0.000 0.197 375 K C 0.970 177.551 176.600 -0.032 0.000 1.018 375 K CA 0.648 56.919 56.287 -0.028 0.000 1.035 375 K CB 0.032 32.514 32.500 -0.030 0.000 0.834 375 K HN 0.224 nan 8.250 nan 0.000 0.496 376 M N -1.806 117.775 119.600 -0.032 0.000 2.477 376 M HA 0.026 4.507 4.480 0.001 0.000 0.457 376 M C -0.567 175.718 176.300 -0.025 0.000 1.097 376 M CA -0.037 55.244 55.300 -0.032 0.000 1.005 376 M CB 0.601 33.172 32.600 -0.048 0.000 2.114 376 M HN 0.040 nan 8.290 nan 0.000 0.710 377 N N 1.128 119.815 118.700 -0.022 0.000 2.732 377 N HA -0.167 4.573 4.740 0.001 0.000 0.250 377 N C -0.754 174.746 175.510 -0.016 0.000 1.097 377 N CA 1.212 54.253 53.050 -0.016 0.000 0.812 377 N CB -0.832 37.648 38.487 -0.011 0.000 1.148 377 N HN 0.420 nan 8.380 nan 0.000 0.572 378 K N 1.038 121.424 120.400 -0.022 0.000 2.185 378 K HA 0.205 4.525 4.320 0.001 0.000 0.271 378 K C 0.131 176.721 176.600 -0.016 0.000 1.013 378 K CA -0.224 56.051 56.287 -0.020 0.000 0.943 378 K CB 1.098 33.580 32.500 -0.029 0.000 0.998 378 K HN 0.194 nan 8.250 nan 0.000 0.468 379 E N 2.404 122.599 120.200 -0.009 0.000 2.081 379 E HA 0.213 4.564 4.350 0.001 0.000 0.276 379 E C -1.407 175.194 176.600 0.003 0.000 0.950 379 E CA -0.576 55.823 56.400 -0.002 0.000 0.776 379 E CB 1.038 30.739 29.700 0.002 0.000 1.094 379 E HN 0.192 nan 8.360 nan 0.000 0.402 380 V N 5.192 125.111 119.914 0.007 0.000 2.540 380 V HA 0.239 4.360 4.120 0.001 0.000 0.302 380 V C -0.153 175.974 176.094 0.055 0.000 1.035 380 V CA -0.924 61.389 62.300 0.023 0.000 0.873 380 V CB 1.800 33.625 31.823 0.003 0.000 0.992 380 V HN 0.724 nan 8.190 nan 0.000 0.428 381 N N 4.594 123.333 118.700 0.066 0.000 2.801 381 N HA 0.273 5.013 4.740 0.001 0.000 0.235 381 N C -0.747 174.843 175.510 0.134 0.000 1.069 381 N CA -0.397 52.700 53.050 0.078 0.000 0.946 381 N CB 0.354 38.865 38.487 0.041 0.000 1.212 381 N HN 0.672 nan 8.380 nan 0.000 0.509 382 F N 4.717 124.654 119.950 -0.021 0.000 2.495 382 F HA 0.338 4.865 4.527 0.001 0.000 0.365 382 F C -0.325 175.464 175.800 -0.018 0.000 1.090 382 F CA -0.386 57.597 58.000 -0.029 0.000 1.235 382 F CB 0.540 39.522 39.000 -0.031 0.000 1.119 382 F HN 0.270 nan 8.300 nan 0.000 0.562 383 I N 7.456 127.697 120.570 -0.549 0.000 2.498 383 I HA 0.347 4.517 4.170 0.001 0.000 0.290 383 I C -0.761 174.909 176.117 -0.744 0.000 1.032 383 I CA -0.768 60.217 61.300 -0.526 0.000 1.073 383 I CB 2.153 40.019 38.000 -0.223 0.000 1.251 383 I HN 0.562 nan 8.210 nan 0.000 0.426 384 M N 6.080 125.353 119.600 -0.544 0.000 2.311 384 M HA 0.530 5.011 4.480 0.001 0.000 0.325 384 M C -0.663 175.580 176.300 -0.096 0.000 1.061 384 M CA -0.548 54.562 55.300 -0.316 0.000 0.957 384 M CB 2.640 35.127 32.600 -0.187 0.000 1.646 384 M HN 0.516 nan 8.290 nan 0.000 0.434 385 R N 1.529 122.034 120.500 0.007 0.000 2.604 385 R HA 0.576 4.917 4.340 0.001 0.000 0.281 385 R C -0.078 176.264 176.300 0.070 0.000 1.020 385 R CA 0.417 56.529 56.100 0.020 0.000 0.899 385 R CB 1.925 32.218 30.300 -0.010 0.000 1.205 385 R HN 0.918 nan 8.270 nan 0.000 0.450 386 G N 3.388 112.205 108.800 0.028 0.000 2.165 386 G HA2 -0.245 3.716 3.960 0.001 0.000 0.226 386 G HA3 -0.245 3.716 3.960 0.001 0.000 0.226 386 G C -0.014 174.858 174.900 -0.046 0.000 1.035 386 G CA 0.376 45.472 45.100 -0.006 0.000 0.744 386 G HN 0.784 nan 8.290 nan 0.000 0.501 387 E N 0.509 120.703 120.200 -0.011 0.000 2.379 387 E HA 0.205 4.555 4.350 0.001 0.000 0.209 387 E C 0.762 177.294 176.600 -0.112 0.000 1.284 387 E CA 0.466 56.834 56.400 -0.053 0.000 1.333 387 E CB -0.107 29.637 29.700 0.074 0.000 1.307 387 E HN 0.683 nan 8.360 nan 0.000 0.441 388 D N -0.737 119.584 120.400 -0.133 0.000 2.489 388 D HA -0.053 4.588 4.640 0.001 0.000 0.343 388 D C -0.277 175.955 176.300 -0.114 0.000 1.295 388 D CA -0.323 53.619 54.000 -0.096 0.000 0.908 388 D CB -0.322 40.440 40.800 -0.063 0.000 1.382 388 D HN -0.141 nan 8.370 nan 0.000 0.468 389 T N 2.133 116.589 114.554 -0.164 0.000 2.793 389 T HA 0.078 4.429 4.350 0.001 0.000 0.289 389 T C 0.255 174.904 174.700 -0.084 0.000 0.956 389 T CA 0.403 62.385 62.100 -0.197 0.000 1.177 389 T CB 0.902 69.663 68.868 -0.177 0.000 0.897 389 T HN 0.046 nan 8.240 nan 0.000 0.533 390 E N 2.940 123.126 120.200 -0.022 0.000 2.316 390 E HA 0.434 4.785 4.350 0.001 0.000 0.275 390 E C 0.088 176.836 176.600 0.247 0.000 1.029 390 E CA -0.404 56.059 56.400 0.105 0.000 0.871 390 E CB 0.652 30.413 29.700 0.101 0.000 1.022 390 E HN 0.551 nan 8.360 nan 0.000 0.418 391 L N -0.394 120.936 121.223 0.179 0.000 2.376 391 L HA 0.567 4.907 4.340 0.001 0.000 0.258 391 L C -0.132 176.850 176.870 0.187 0.000 1.013 391 L CA -1.289 53.704 54.840 0.254 0.000 0.822 391 L CB 1.828 44.066 42.059 0.298 0.000 1.388 391 L HN 0.307 nan 8.230 nan 0.000 0.413 392 D N 1.869 122.378 120.400 0.181 0.000 2.583 392 D HA -0.107 4.533 4.640 0.001 0.000 0.232 392 D C 1.173 177.336 176.300 -0.228 0.000 1.128 392 D CA 0.541 54.466 54.000 -0.124 0.000 0.859 392 D CB 1.087 41.611 40.800 -0.460 0.000 1.169 392 D HN 0.791 nan 8.370 nan 0.000 0.481 393 R N 2.514 122.825 120.500 -0.315 0.000 2.178 393 R HA -0.239 4.101 4.340 0.001 0.000 0.257 393 R C 1.501 177.629 176.300 -0.286 0.000 1.163 393 R CA 2.310 58.185 56.100 -0.376 0.000 0.981 393 R CB -0.260 29.679 30.300 -0.602 0.000 0.878 393 R HN 0.547 nan 8.270 nan 0.000 0.454 394 T N 0.946 115.305 114.554 -0.325 0.000 2.545 394 T HA -0.161 4.189 4.350 0.001 0.000 0.261 394 T C 1.518 176.168 174.700 -0.082 0.000 1.097 394 T CA 1.856 63.813 62.100 -0.239 0.000 1.189 394 T CB -0.559 68.110 68.868 -0.332 0.000 0.863 394 T HN 0.189 nan 8.240 nan 0.000 0.405 395 F N 1.765 121.715 119.950 0.000 0.000 2.118 395 F HA -0.240 4.287 4.527 0.000 0.000 0.297 395 F C 2.664 178.484 175.800 0.034 0.000 1.061 395 F CA 0.993 59.006 58.000 0.022 0.000 1.268 395 F CB -2.097 36.923 39.000 0.034 0.000 1.019 395 F HN 0.138 nan 8.300 nan 0.000 0.492 396 V N -1.203 118.829 119.914 0.197 0.000 2.453 396 V HA -0.282 3.839 4.120 0.001 0.000 0.252 396 V C 2.126 178.291 176.094 0.119 0.000 1.068 396 V CA 2.423 64.809 62.300 0.143 0.000 1.070 396 V CB -0.788 31.073 31.823 0.063 0.000 0.664 396 V HN 0.326 nan 8.190 nan 0.000 0.461 397 E N 0.533 120.783 120.200 0.084 0.000 2.190 397 E HA -0.025 4.326 4.350 0.001 0.000 0.191 397 E C 2.080 178.731 176.600 0.086 0.000 0.978 397 E CA 1.389 57.828 56.400 0.066 0.000 0.839 397 E CB -0.099 29.618 29.700 0.028 0.000 0.787 397 E HN 0.817 nan 8.360 nan 0.000 0.473 398 E N -0.295 119.973 120.200 0.114 0.000 2.057 398 E HA -0.019 4.332 4.350 0.001 0.000 0.190 398 E C 1.795 178.469 176.600 0.123 0.000 0.969 398 E CA 0.487 56.953 56.400 0.111 0.000 0.812 398 E CB -0.070 29.706 29.700 0.126 0.000 0.777 398 E HN 0.150 nan 8.360 nan 0.000 0.455 399 I N 1.791 122.454 120.570 0.156 0.000 2.623 399 I HA -0.161 4.009 4.170 0.001 0.000 0.261 399 I C 1.914 178.146 176.117 0.192 0.000 1.204 399 I CA 1.037 62.424 61.300 0.145 0.000 1.444 399 I CB -0.620 37.472 38.000 0.153 0.000 1.094 399 I HN 0.104 nan 8.210 nan 0.000 0.451 400 G N -0.506 108.411 108.800 0.196 0.000 2.480 400 G HA2 -0.313 3.647 3.960 0.001 0.000 0.216 400 G HA3 -0.313 3.647 3.960 0.001 0.000 0.216 400 G C 1.607 176.659 174.900 0.253 0.000 1.200 400 G CA 0.887 46.129 45.100 0.238 0.000 0.782 400 G HN 0.371 nan 8.290 nan 0.000 0.554 401 E N 0.938 121.236 120.200 0.164 0.000 2.072 401 E HA -0.010 4.340 4.350 0.001 0.000 0.191 401 E C 0.294 176.981 176.600 0.144 0.000 0.985 401 E CA 1.048 57.536 56.400 0.146 0.000 0.801 401 E CB -0.672 29.080 29.700 0.087 0.000 0.750 401 E HN 0.329 nan 8.360 nan 0.000 0.452 402 P HA -0.159 nan 4.420 nan 0.000 0.214 402 P C 1.228 178.600 177.300 0.120 0.000 1.163 402 P CA 1.182 64.343 63.100 0.101 0.000 0.883 402 P CB -0.041 31.698 31.700 0.064 0.000 0.788 403 L N -1.572 119.714 121.223 0.106 0.000 2.042 403 L HA -0.198 4.143 4.340 0.001 0.000 0.210 403 L C 2.420 179.203 176.870 -0.145 0.000 1.076 403 L CA 1.155 55.986 54.840 -0.015 0.000 0.749 403 L CB -1.165 40.897 42.059 0.005 0.000 0.893 403 L HN 0.025 nan 8.230 nan 0.000 0.432 404 L N -0.617 120.615 121.223 0.016 0.000 2.012 404 L HA -0.277 4.064 4.340 0.001 0.000 0.210 404 L C 2.604 179.466 176.870 -0.014 0.000 1.073 404 L CA 1.863 56.699 54.840 -0.007 0.000 0.748 404 L CB -0.985 41.236 42.059 0.269 0.000 0.891 404 L HN 0.284 nan 8.230 nan 0.000 0.431 405 H N -0.280 118.777 119.070 -0.022 0.000 2.251 405 H HA -0.208 4.348 4.556 0.001 0.000 0.294 405 H C 2.241 177.537 175.328 -0.054 0.000 1.078 405 H CA 2.720 58.756 56.048 -0.020 0.000 1.246 405 H CB -0.109 29.665 29.762 0.018 0.000 1.358 405 H HN 0.376 nan 8.280 nan 0.000 0.488 406 L N 0.476 121.692 121.223 -0.012 0.000 1.976 406 L HA -0.299 4.041 4.340 0.001 0.000 0.223 406 L C 3.150 179.915 176.870 -0.176 0.000 1.081 406 L CA 1.431 56.222 54.840 -0.081 0.000 0.784 406 L CB -0.905 41.138 42.059 -0.027 0.000 0.896 406 L HN 0.318 nan 8.230 nan 0.000 0.438 407 L N -0.748 120.335 121.223 -0.233 0.000 2.034 407 L HA -0.317 4.024 4.340 0.001 0.000 0.217 407 L C 3.033 179.738 176.870 -0.274 0.000 1.077 407 L CA 1.514 56.166 54.840 -0.313 0.000 0.769 407 L CB -0.463 41.296 42.059 -0.501 0.000 0.890 407 L HN 0.282 nan 8.230 nan 0.000 0.435 408 R N -0.259 120.089 120.500 -0.255 0.000 2.075 408 R HA -0.170 4.171 4.340 0.001 0.000 0.230 408 R C 2.027 178.159 176.300 -0.281 0.000 1.140 408 R CA 2.016 57.966 56.100 -0.251 0.000 0.928 408 R CB -0.736 29.423 30.300 -0.235 0.000 0.834 408 R HN 0.550 nan 8.270 nan 0.000 0.429 409 N N 0.287 118.792 118.700 -0.325 0.000 2.064 409 N HA -0.286 4.454 4.740 0.001 0.000 0.200 409 N C 1.897 177.293 175.510 -0.190 0.000 1.028 409 N CA 1.426 54.306 53.050 -0.284 0.000 0.880 409 N CB -0.279 38.108 38.487 -0.166 0.000 1.062 409 N HN 0.265 nan 8.380 nan 0.000 0.454 410 A N 1.763 124.500 122.820 -0.138 0.000 1.881 410 A HA -0.218 4.103 4.320 0.001 0.000 0.219 410 A C 2.161 179.684 177.584 -0.102 0.000 1.215 410 A CA 1.707 53.690 52.037 -0.090 0.000 0.648 410 A CB -1.001 17.947 19.000 -0.086 0.000 0.832 410 A HN 0.301 nan 8.150 nan 0.000 0.455 411 I N -0.842 119.641 120.570 -0.146 0.000 2.394 411 I HA -0.195 3.976 4.170 0.001 0.000 0.251 411 I C 2.218 178.249 176.117 -0.143 0.000 1.136 411 I CA 1.756 62.974 61.300 -0.136 0.000 1.425 411 I CB -0.575 37.328 38.000 -0.162 0.000 1.079 411 I HN 0.413 nan 8.210 nan 0.000 0.425 412 D N 0.375 120.642 120.400 -0.222 0.000 2.113 412 D HA -0.156 4.485 4.640 0.001 0.000 0.206 412 D C 2.272 178.444 176.300 -0.213 0.000 0.979 412 D CA 1.576 55.400 54.000 -0.294 0.000 0.862 412 D CB 0.066 40.544 40.800 -0.538 0.000 1.013 412 D HN 0.240 nan 8.370 nan 0.000 0.455 413 H N -0.401 118.635 119.070 -0.056 0.000 2.344 413 H HA 0.233 4.789 4.556 0.001 0.000 0.307 413 H C 1.986 177.293 175.328 -0.036 0.000 1.057 413 H CA 1.021 57.045 56.048 -0.040 0.000 1.373 413 H CB -0.998 28.741 29.762 -0.038 0.000 1.421 413 H HN 0.242 nan 8.280 nan 0.000 0.532 414 G N 3.334 112.182 108.800 0.080 0.000 2.941 414 G HA2 -0.205 3.756 3.960 0.001 0.000 0.206 414 G HA3 -0.205 3.756 3.960 0.001 0.000 0.206 414 G C 0.828 175.737 174.900 0.014 0.000 1.403 414 G CA 0.271 45.390 45.100 0.032 0.000 0.805 414 G HN 0.182 nan 8.290 nan 0.000 0.689 415 I N 2.270 122.836 120.570 -0.006 0.000 3.075 415 I HA -0.053 4.118 4.170 0.001 0.000 0.320 415 I C 0.622 176.739 176.117 -0.001 0.000 1.211 415 I CA 0.738 62.034 61.300 -0.007 0.000 1.463 415 I CB -0.233 37.756 38.000 -0.019 0.000 1.308 415 I HN 0.525 nan 8.210 nan 0.000 0.553 416 E N 7.687 127.888 120.200 0.002 0.000 2.202 416 E HA 0.514 4.864 4.350 0.001 0.000 0.272 416 E C -2.698 173.902 176.600 0.000 0.000 0.951 416 E CA -2.373 54.030 56.400 0.004 0.000 0.813 416 E CB 0.734 30.437 29.700 0.005 0.000 1.151 416 E HN 0.228 nan 8.360 nan 0.000 0.398 417 P HA -0.052 nan 4.420 nan 0.000 0.266 417 P C 0.865 178.164 177.300 -0.001 0.000 1.195 417 P CA -0.205 62.894 63.100 -0.002 0.000 0.768 417 P CB 0.578 32.278 31.700 -0.001 0.000 0.838 418 K N 2.526 122.925 120.400 -0.002 0.000 2.007 418 K HA -0.279 4.041 4.320 0.001 0.000 0.231 418 K C 1.617 178.217 176.600 -0.000 0.000 1.044 418 K CA 1.982 58.269 56.287 -0.001 0.000 0.996 418 K CB -0.955 31.544 32.500 -0.001 0.000 0.738 418 K HN 0.549 nan 8.250 nan 0.000 0.447 419 E N 0.532 120.732 120.200 -0.000 0.000 2.028 419 E HA -0.262 4.088 4.350 0.001 0.000 0.217 419 E C 1.974 178.574 176.600 0.000 0.000 1.039 419 E CA 1.422 57.822 56.400 -0.000 0.000 0.882 419 E CB -0.774 28.926 29.700 -0.001 0.000 0.794 419 E HN 0.549 nan 8.360 nan 0.000 0.488 420 E N 0.750 120.950 120.200 0.000 0.000 2.301 420 E HA -0.270 4.080 4.350 0.001 0.000 0.202 420 E C 2.181 178.782 176.600 0.001 0.000 1.017 420 E CA 1.260 57.660 56.400 0.001 0.000 0.831 420 E CB -0.017 29.684 29.700 0.001 0.000 0.742 420 E HN 0.113 nan 8.360 nan 0.000 0.491 421 R N -0.251 120.250 120.500 0.001 0.000 2.127 421 R HA 0.048 4.388 4.340 0.001 0.000 0.217 421 R C 2.322 178.623 176.300 0.001 0.000 1.074 421 R CA 0.891 56.992 56.100 0.001 0.000 0.991 421 R CB 0.063 30.364 30.300 0.001 0.000 0.895 421 R HN 0.270 nan 8.270 nan 0.000 0.450 422 I N 0.128 120.699 120.570 0.001 0.000 2.500 422 I HA -0.107 4.063 4.170 0.001 0.000 0.252 422 I C 2.397 178.515 176.117 0.000 0.000 1.142 422 I CA 0.752 62.053 61.300 0.001 0.000 1.451 422 I CB -0.303 37.698 38.000 0.001 0.000 1.093 422 I HN 0.170 nan 8.210 nan 0.000 0.430 423 A N 1.404 124.224 122.820 0.000 0.000 1.940 423 A HA -0.199 4.121 4.320 0.001 0.000 0.219 423 A C 2.104 179.688 177.584 0.000 0.000 1.176 423 A CA 1.559 53.596 52.037 -0.000 0.000 0.631 423 A CB -0.406 18.594 19.000 -0.000 0.000 0.814 423 A HN 0.370 nan 8.150 nan 0.000 0.446 424 K N -0.902 119.498 120.400 0.000 0.000 2.476 424 K HA 0.262 4.583 4.320 0.001 0.000 0.196 424 K C 0.737 177.337 176.600 0.001 0.000 1.025 424 K CA 0.364 56.651 56.287 0.001 0.000 1.138 424 K CB -0.169 32.332 32.500 0.001 0.000 0.860 424 K HN 0.620 nan 8.250 nan 0.000 0.515 425 G N 2.664 111.465 108.800 0.001 0.000 2.314 425 G HA2 -0.298 3.662 3.960 0.001 0.000 0.292 425 G HA3 -0.298 3.662 3.960 0.001 0.000 0.292 425 G C -0.708 174.193 174.900 0.001 0.000 1.059 425 G CA 0.242 45.343 45.100 0.001 0.000 0.982 425 G HN 0.311 nan 8.290 nan 0.000 0.505 426 K N 0.925 121.326 120.400 0.002 0.000 2.426 426 K HA 0.483 4.803 4.320 0.001 0.000 0.254 426 K C -2.335 174.267 176.600 0.003 0.000 0.936 426 K CA -2.197 54.091 56.287 0.002 0.000 0.801 426 K CB 2.775 35.277 32.500 0.003 0.000 1.139 426 K HN 0.054 nan 8.250 nan 0.000 0.424 427 P HA -0.113 nan 4.420 nan 0.000 0.263 427 P C -1.888 175.414 177.300 0.003 0.000 1.168 427 P CA -0.674 62.428 63.100 0.003 0.000 0.759 427 P CB 0.164 31.866 31.700 0.004 0.000 0.782 428 P HA -0.175 nan 4.420 nan 0.000 0.216 428 P C 0.638 177.941 177.300 0.004 0.000 1.157 428 P CA 1.563 64.665 63.100 0.003 0.000 0.880 428 P CB -0.230 31.472 31.700 0.002 0.000 0.791 429 I N -0.229 120.345 120.570 0.005 0.000 2.436 429 I HA 0.418 4.589 4.170 0.001 0.000 0.289 429 I C 1.221 177.345 176.117 0.010 0.000 1.083 429 I CA -1.150 60.155 61.300 0.008 0.000 1.372 429 I CB -0.504 37.502 38.000 0.010 0.000 1.408 429 I HN -0.175 nan 8.210 nan 0.000 0.516 430 G N 4.261 113.067 108.800 0.010 0.000 2.653 430 G HA2 0.545 4.505 3.960 0.001 0.000 0.265 430 G HA3 0.545 4.505 3.960 0.001 0.000 0.265 430 G C -0.500 174.414 174.900 0.023 0.000 1.237 430 G CA -0.461 44.647 45.100 0.012 0.000 0.946 430 G HN 0.632 nan 8.290 nan 0.000 0.522 431 T N 0.581 115.150 114.554 0.026 0.000 2.881 431 T HA 0.429 4.780 4.350 0.001 0.000 0.291 431 T C -0.615 174.120 174.700 0.057 0.000 0.990 431 T CA -0.302 61.822 62.100 0.039 0.000 0.976 431 T CB 1.234 70.116 68.868 0.023 0.000 0.970 431 T HN 0.301 nan 8.240 nan 0.000 0.438 432 L N 4.652 125.946 121.223 0.118 0.000 2.313 432 L HA 0.669 5.009 4.340 0.001 0.000 0.283 432 L C -1.115 175.875 176.870 0.200 0.000 1.013 432 L CA -0.939 54.014 54.840 0.189 0.000 0.816 432 L CB 1.080 43.310 42.059 0.284 0.000 1.236 432 L HN 0.630 nan 8.230 nan 0.000 0.419 433 I N 5.386 126.020 120.570 0.106 0.000 2.447 433 I HA 0.272 4.443 4.170 0.001 0.000 0.287 433 I C -1.051 175.065 176.117 -0.002 0.000 1.023 433 I CA -0.656 60.638 61.300 -0.011 0.000 1.083 433 I CB 2.273 40.260 38.000 -0.022 0.000 1.245 433 I HN 0.337 nan 8.210 nan 0.000 0.434 434 L N 7.533 128.692 121.223 -0.107 0.000 2.298 434 L HA 0.635 4.975 4.340 0.001 0.000 0.284 434 L C -0.054 176.813 176.870 -0.005 0.000 1.013 434 L CA 0.275 55.054 54.840 -0.102 0.000 0.824 434 L CB 1.295 43.213 42.059 -0.234 0.000 1.221 434 L HN 0.717 nan 8.230 nan 0.000 0.418 435 S N 3.679 119.445 115.700 0.110 0.000 2.661 435 S HA 1.038 5.508 4.470 0.001 0.000 0.285 435 S C -0.802 173.964 174.600 0.277 0.000 1.138 435 S CA -0.242 58.070 58.200 0.188 0.000 0.855 435 S CB 1.896 65.147 63.200 0.083 0.000 1.136 435 S HN 1.161 nan 8.310 nan 0.000 0.484 436 A N 0.825 123.764 122.820 0.198 0.000 2.594 436 A HA 0.986 5.306 4.320 0.001 0.000 0.295 436 A C -0.614 176.999 177.584 0.047 0.000 1.071 436 A CA -0.971 51.144 52.037 0.131 0.000 0.685 436 A CB 1.504 20.526 19.000 0.036 0.000 1.285 436 A HN 1.522 nan 8.150 nan 0.000 0.405 437 R N 0.517 121.049 120.500 0.054 0.000 2.780 437 R HA 0.495 4.836 4.340 0.001 0.000 0.280 437 R C -1.694 174.696 176.300 0.149 0.000 1.016 437 R CA -0.904 55.211 56.100 0.025 0.000 0.854 437 R CB 0.551 30.869 30.300 0.031 0.000 1.293 437 R HN 0.770 nan 8.270 nan 0.000 0.483 438 H N -0.393 118.684 119.070 0.012 0.000 2.457 438 H HA 0.329 4.886 4.556 0.001 0.000 0.335 438 H C -0.967 174.368 175.328 0.012 0.000 1.115 438 H CA -0.800 55.256 56.048 0.013 0.000 1.219 438 H CB 2.175 31.945 29.762 0.015 0.000 1.471 438 H HN 0.608 nan 8.280 nan 0.000 0.491 439 E N 3.355 123.629 120.200 0.123 0.000 3.352 439 E HA 0.304 4.654 4.350 0.001 0.000 0.254 439 E C 0.015 176.635 176.600 0.035 0.000 1.229 439 E CA 0.047 56.487 56.400 0.067 0.000 0.949 439 E CB 0.025 29.754 29.700 0.049 0.000 1.373 439 E HN 1.038 nan 8.360 nan 0.000 0.392 440 G N 3.048 111.866 108.800 0.031 0.000 2.754 440 G HA2 -0.303 3.657 3.960 0.001 0.000 0.241 440 G HA3 -0.303 3.657 3.960 0.001 0.000 0.241 440 G C 0.260 175.149 174.900 -0.019 0.000 1.281 440 G CA -0.010 45.095 45.100 0.008 0.000 0.971 440 G HN 0.502 nan 8.290 nan 0.000 0.569 441 N N 1.925 120.611 118.700 -0.024 0.000 2.313 441 N HA 0.255 4.995 4.740 0.001 0.000 0.207 441 N C -0.165 175.315 175.510 -0.051 0.000 1.141 441 N CA 0.094 53.121 53.050 -0.038 0.000 0.830 441 N CB 0.034 38.509 38.487 -0.020 0.000 1.008 441 N HN 0.417 nan 8.380 nan 0.000 0.481 442 N N -0.808 117.856 118.700 -0.059 0.000 2.509 442 N HA 0.425 5.165 4.740 0.001 0.000 0.280 442 N C -1.286 174.183 175.510 -0.069 0.000 1.306 442 N CA -0.652 52.363 53.050 -0.058 0.000 0.782 442 N CB 1.963 40.431 38.487 -0.031 0.000 1.493 442 N HN -0.270 nan 8.380 nan 0.000 0.498 443 V N 0.628 120.517 119.914 -0.041 0.000 2.630 443 V HA 0.638 4.759 4.120 0.001 0.000 0.305 443 V C -0.606 175.508 176.094 0.033 0.000 1.046 443 V CA -0.676 61.654 62.300 0.049 0.000 0.934 443 V CB 1.639 33.487 31.823 0.041 0.000 1.003 443 V HN 0.386 nan 8.190 nan 0.000 0.451 444 V N 4.956 124.917 119.914 0.078 0.000 2.531 444 V HA 0.582 4.703 4.120 0.001 0.000 0.301 444 V C -0.549 175.593 176.094 0.080 0.000 1.034 444 V CA -0.411 61.921 62.300 0.054 0.000 0.865 444 V CB 1.686 33.542 31.823 0.056 0.000 0.995 444 V HN 0.687 nan 8.190 nan 0.000 0.424 445 I N 3.597 124.213 120.570 0.077 0.000 2.466 445 I HA 0.602 4.772 4.170 0.001 0.000 0.289 445 I C -0.430 175.742 176.117 0.093 0.000 1.026 445 I CA -0.437 60.943 61.300 0.134 0.000 1.078 445 I CB 2.181 40.288 38.000 0.177 0.000 1.249 445 I HN 0.621 nan 8.210 nan 0.000 0.429 446 E N 5.095 125.350 120.200 0.091 0.000 2.248 446 E HA 0.589 4.940 4.350 0.001 0.000 0.267 446 E C -1.401 175.216 176.600 0.030 0.000 0.877 446 E CA -0.846 55.585 56.400 0.053 0.000 0.759 446 E CB 3.346 33.073 29.700 0.045 0.000 1.182 446 E HN 0.265 nan 8.360 nan 0.000 0.418 447 V N 2.141 122.062 119.914 0.011 0.000 2.350 447 V HA 0.364 4.484 4.120 0.001 0.000 0.285 447 V C -0.269 175.828 176.094 0.004 0.000 1.014 447 V CA -0.660 61.634 62.300 -0.010 0.000 0.831 447 V CB 1.215 33.010 31.823 -0.046 0.000 1.000 447 V HN 0.675 nan 8.190 nan 0.000 0.433 448 E N 3.790 123.997 120.200 0.013 0.000 2.256 448 E HA 0.686 5.037 4.350 0.001 0.000 0.267 448 E C -1.583 175.028 176.600 0.018 0.000 0.892 448 E CA -0.551 55.857 56.400 0.013 0.000 0.775 448 E CB 2.578 32.286 29.700 0.013 0.000 1.207 448 E HN 0.986 nan 8.360 nan 0.000 0.420 449 D N 1.102 121.509 120.400 0.012 0.000 2.639 449 D HA 0.186 4.826 4.640 0.001 0.000 0.271 449 D C -1.582 174.723 176.300 0.009 0.000 1.254 449 D CA -0.733 53.274 54.000 0.012 0.000 0.810 449 D CB 1.095 41.897 40.800 0.003 0.000 1.351 449 D HN 0.273 nan 8.370 nan 0.000 0.427 450 D N 0.324 120.729 120.400 0.009 0.000 2.483 450 D HA 0.439 5.079 4.640 0.001 0.000 0.281 450 D C 0.123 176.427 176.300 0.006 0.000 1.174 450 D CA -0.594 53.410 54.000 0.007 0.000 0.938 450 D CB 0.682 41.486 40.800 0.007 0.000 1.002 450 D HN 0.524 nan 8.370 nan 0.000 0.501 451 G N 0.873 109.677 108.800 0.006 0.000 3.122 451 G HA2 0.246 4.207 3.960 0.001 0.000 0.180 451 G HA3 0.246 4.207 3.960 0.001 0.000 0.180 451 G C 0.804 175.709 174.900 0.008 0.000 1.279 451 G CA -0.999 44.105 45.100 0.008 0.000 0.987 451 G HN 0.299 nan 8.290 nan 0.000 0.589 452 R N -0.176 120.331 120.500 0.012 0.000 2.395 452 R HA 0.273 4.613 4.340 0.001 0.000 0.203 452 R C 1.136 177.439 176.300 0.005 0.000 1.076 452 R CA 0.715 56.820 56.100 0.008 0.000 1.059 452 R CB -1.016 29.290 30.300 0.010 0.000 0.860 452 R HN 1.318 nan 8.270 nan 0.000 0.476 453 G N 1.171 109.975 108.800 0.006 0.000 2.645 453 G HA2 -0.323 3.637 3.960 0.001 0.000 0.246 453 G HA3 -0.323 3.637 3.960 0.001 0.000 0.246 453 G C 0.043 174.942 174.900 -0.001 0.000 1.322 453 G CA 0.052 45.154 45.100 0.002 0.000 0.898 453 G HN 0.266 nan 8.290 nan 0.000 0.573 454 I N 0.637 121.205 120.570 -0.004 0.000 4.327 454 I HA 0.256 4.426 4.170 0.001 0.000 0.331 454 I C 0.822 176.937 176.117 -0.004 0.000 1.348 454 I CA 0.826 62.121 61.300 -0.008 0.000 1.152 454 I CB 0.188 38.179 38.000 -0.015 0.000 1.151 454 I HN 0.771 nan 8.210 nan 0.000 0.410 455 D N 1.796 122.195 120.400 -0.002 0.000 3.359 455 D HA -0.250 4.390 4.640 0.001 0.000 0.212 455 D C 0.933 177.240 176.300 0.011 0.000 1.160 455 D CA 0.580 54.581 54.000 0.002 0.000 1.008 455 D CB 0.297 41.095 40.800 -0.003 0.000 0.809 455 D HN 0.427 nan 8.370 nan 0.000 0.387 456 K N 2.506 122.915 120.400 0.014 0.000 2.103 456 K HA -0.216 4.105 4.320 0.001 0.000 0.207 456 K C 2.113 178.733 176.600 0.033 0.000 1.048 456 K CA 1.628 57.932 56.287 0.027 0.000 0.930 456 K CB -0.124 32.391 32.500 0.024 0.000 0.716 456 K HN 0.679 nan 8.250 nan 0.000 0.444 457 E N 2.763 122.975 120.200 0.020 0.000 2.086 457 E HA -0.317 4.033 4.350 0.001 0.000 0.200 457 E C 1.730 178.336 176.600 0.010 0.000 1.012 457 E CA 1.963 58.371 56.400 0.014 0.000 0.812 457 E CB -0.274 29.430 29.700 0.006 0.000 0.743 457 E HN 0.486 nan 8.360 nan 0.000 0.453 458 K N 0.449 120.854 120.400 0.007 0.000 2.243 458 K HA 0.066 4.387 4.320 0.001 0.000 0.201 458 K C 2.228 178.837 176.600 0.015 0.000 1.051 458 K CA 1.138 57.423 56.287 -0.002 0.000 0.970 458 K CB -0.199 32.294 32.500 -0.013 0.000 0.755 458 K HN 0.189 nan 8.250 nan 0.000 0.465 459 I N 1.147 121.748 120.570 0.053 0.000 2.361 459 I HA -0.215 3.955 4.170 0.001 0.000 0.251 459 I C 2.004 178.186 176.117 0.109 0.000 1.133 459 I CA 0.716 62.096 61.300 0.134 0.000 1.413 459 I CB -0.213 37.873 38.000 0.144 0.000 1.073 459 I HN 0.179 nan 8.210 nan 0.000 0.424 460 I N 0.789 121.385 120.570 0.043 0.000 2.193 460 I HA -0.208 3.962 4.170 0.001 0.000 0.240 460 I C 2.670 178.752 176.117 -0.059 0.000 1.084 460 I CA 1.442 62.734 61.300 -0.013 0.000 1.365 460 I CB -1.050 36.962 38.000 0.021 0.000 1.064 460 I HN 0.243 nan 8.210 nan 0.000 0.410 461 R N 0.684 121.162 120.500 -0.036 0.000 2.097 461 R HA -0.251 4.089 4.340 0.001 0.000 0.236 461 R C 2.282 178.527 176.300 -0.092 0.000 1.135 461 R CA 1.787 57.854 56.100 -0.055 0.000 0.934 461 R CB -0.559 29.714 30.300 -0.045 0.000 0.846 461 R HN 0.304 nan 8.270 nan 0.000 0.431 462 K N 0.473 120.810 120.400 -0.105 0.000 2.074 462 K HA -0.182 4.138 4.320 0.001 0.000 0.209 462 K C 2.105 178.554 176.600 -0.252 0.000 1.048 462 K CA 1.616 57.775 56.287 -0.214 0.000 0.926 462 K CB -0.179 32.147 32.500 -0.290 0.000 0.713 462 K HN 0.228 nan 8.250 nan 0.000 0.444 463 A N 0.862 123.601 122.820 -0.134 0.000 2.024 463 A HA -0.154 4.167 4.320 0.001 0.000 0.220 463 A C 1.935 179.392 177.584 -0.212 0.000 1.164 463 A CA 1.572 53.475 52.037 -0.222 0.000 0.643 463 A CB -0.528 17.988 19.000 -0.807 0.000 0.806 463 A HN 0.370 nan 8.150 nan 0.000 0.451 464 I N -1.139 119.340 120.570 -0.152 0.000 2.385 464 I HA -0.125 4.045 4.170 0.001 0.000 0.244 464 I C 2.133 178.202 176.117 -0.080 0.000 1.089 464 I CA 0.976 62.220 61.300 -0.094 0.000 1.410 464 I CB -0.754 37.207 38.000 -0.065 0.000 1.117 464 I HN 0.258 nan 8.210 nan 0.000 0.429 465 E N 1.677 121.821 120.200 -0.093 0.000 2.284 465 E HA -0.218 4.132 4.350 0.001 0.000 0.200 465 E C 1.122 177.670 176.600 -0.087 0.000 1.008 465 E CA 1.037 57.386 56.400 -0.085 0.000 0.829 465 E CB -0.194 29.447 29.700 -0.099 0.000 0.744 465 E HN 0.440 nan 8.360 nan 0.000 0.491 466 K N 0.406 120.744 120.400 -0.105 0.000 2.577 466 K HA 0.118 4.438 4.320 0.001 0.000 0.210 466 K C 0.249 176.829 176.600 -0.033 0.000 1.048 466 K CA 0.072 56.310 56.287 -0.081 0.000 1.188 466 K CB 0.569 32.998 32.500 -0.117 0.000 0.910 466 K HN 0.112 nan 8.250 nan 0.000 0.483 467 G N 1.688 110.469 108.800 -0.031 0.000 2.216 467 G HA2 -0.253 3.708 3.960 0.001 0.000 0.263 467 G HA3 -0.253 3.708 3.960 0.001 0.000 0.263 467 G C 0.349 175.259 174.900 0.017 0.000 0.837 467 G CA 0.402 45.498 45.100 -0.008 0.000 1.227 467 G HN 0.441 nan 8.290 nan 0.000 0.407 468 L N -0.179 121.057 121.223 0.022 0.000 2.766 468 L HA 0.554 4.894 4.340 0.001 0.000 0.241 468 L C 1.016 177.942 176.870 0.094 0.000 1.080 468 L CA 0.007 54.892 54.840 0.075 0.000 0.909 468 L CB 0.505 42.635 42.059 0.117 0.000 1.277 468 L HN 0.489 nan 8.230 nan 0.000 0.510 469 I N -0.918 119.681 120.570 0.048 0.000 2.686 469 I HA 0.270 4.441 4.170 0.001 0.000 0.295 469 I C -0.900 175.239 176.117 0.037 0.000 1.114 469 I CA -0.731 60.613 61.300 0.073 0.000 1.038 469 I CB 2.200 40.260 38.000 0.101 0.000 1.238 469 I HN -0.116 nan 8.210 nan 0.000 0.420 470 D N 4.127 124.554 120.400 0.045 0.000 2.344 470 D HA 0.029 4.669 4.640 0.001 0.000 0.244 470 D C 0.493 176.808 176.300 0.026 0.000 1.134 470 D CA 0.185 54.202 54.000 0.029 0.000 0.930 470 D CB 1.734 42.552 40.800 0.030 0.000 1.175 470 D HN 0.650 nan 8.370 nan 0.000 0.437 471 E N 0.370 120.579 120.200 0.015 0.000 2.107 471 E HA -0.136 4.214 4.350 0.001 0.000 0.191 471 E C 1.696 178.308 176.600 0.019 0.000 0.982 471 E CA 0.760 57.168 56.400 0.013 0.000 0.809 471 E CB 0.109 29.812 29.700 0.005 0.000 0.756 471 E HN 0.264 nan 8.360 nan 0.000 0.459 472 S N -0.451 115.261 115.700 0.019 0.000 2.406 472 S HA -0.102 4.368 4.470 0.001 0.000 0.228 472 S C 1.854 176.470 174.600 0.027 0.000 1.020 472 S CA 1.229 59.441 58.200 0.020 0.000 0.965 472 S CB -0.148 63.062 63.200 0.016 0.000 0.798 472 S HN 0.084 nan 8.310 nan 0.000 0.488 473 K N 1.850 122.270 120.400 0.033 0.000 2.097 473 K HA 0.191 4.512 4.320 0.001 0.000 0.206 473 K C 1.609 178.243 176.600 0.055 0.000 1.049 473 K CA 1.267 57.580 56.287 0.042 0.000 0.933 473 K CB -0.700 31.830 32.500 0.050 0.000 0.717 473 K HN 0.321 nan 8.250 nan 0.000 0.442 474 A N -0.515 122.342 122.820 0.062 0.000 2.263 474 A HA 0.160 4.481 4.320 0.001 0.000 0.205 474 A C 1.657 179.278 177.584 0.061 0.000 1.226 474 A CA 1.198 53.284 52.037 0.081 0.000 0.810 474 A CB -0.681 18.362 19.000 0.071 0.000 0.784 474 A HN 0.349 nan 8.150 nan 0.000 0.486 475 A N -0.973 121.873 122.820 0.044 0.000 2.108 475 A HA 0.151 4.472 4.320 0.001 0.000 0.206 475 A C 1.916 179.518 177.584 0.029 0.000 1.212 475 A CA 1.193 53.250 52.037 0.033 0.000 0.843 475 A CB -0.519 18.496 19.000 0.024 0.000 0.902 475 A HN 0.578 nan 8.150 nan 0.000 0.477 476 T N -0.519 114.053 114.554 0.031 0.000 3.215 476 T HA 0.369 4.720 4.350 0.001 0.000 0.254 476 T C 0.451 175.163 174.700 0.021 0.000 1.149 476 T CA -0.025 62.089 62.100 0.023 0.000 1.042 476 T CB -0.670 68.211 68.868 0.021 0.000 0.966 476 T HN 0.225 nan 8.240 nan 0.000 0.534 477 L N 2.121 123.362 121.223 0.031 0.000 2.379 477 L HA 0.525 4.865 4.340 0.001 0.000 0.269 477 L C 0.701 177.580 176.870 0.016 0.000 1.084 477 L CA -0.941 53.914 54.840 0.025 0.000 0.802 477 L CB 1.210 43.303 42.059 0.056 0.000 1.175 477 L HN 0.255 nan 8.230 nan 0.000 0.448 478 S N -1.311 114.390 115.700 0.001 0.000 2.608 478 S HA 0.131 4.601 4.470 0.001 0.000 0.291 478 S C 0.538 175.137 174.600 -0.003 0.000 1.146 478 S CA -0.519 57.680 58.200 -0.001 0.000 1.043 478 S CB 1.751 64.946 63.200 -0.008 0.000 1.037 478 S HN 0.773 nan 8.310 nan 0.000 0.520 479 D N 1.552 121.953 120.400 0.001 0.000 2.170 479 D HA -0.341 4.300 4.640 0.001 0.000 0.193 479 D C 1.627 177.917 176.300 -0.016 0.000 1.004 479 D CA 2.401 56.401 54.000 0.000 0.000 0.860 479 D CB -0.420 40.380 40.800 0.000 0.000 0.931 479 D HN 0.775 nan 8.370 nan 0.000 0.448 480 Q N 0.356 120.143 119.800 -0.023 0.000 1.927 480 Q HA -0.283 4.058 4.340 0.001 0.000 0.210 480 Q C 2.284 178.239 176.000 -0.074 0.000 1.001 480 Q CA 2.462 58.242 55.803 -0.037 0.000 0.862 480 Q CB -0.363 28.362 28.738 -0.022 0.000 0.934 480 Q HN 0.637 nan 8.270 nan 0.000 0.420 481 E N 0.131 120.279 120.200 -0.086 0.000 2.187 481 E HA -0.241 4.110 4.350 0.001 0.000 0.199 481 E C 2.106 178.553 176.600 -0.256 0.000 1.004 481 E CA 1.412 57.709 56.400 -0.171 0.000 0.813 481 E CB -0.640 28.971 29.700 -0.149 0.000 0.736 481 E HN 0.542 nan 8.360 nan 0.000 0.468 482 I N 1.111 121.628 120.570 -0.088 0.000 2.127 482 I HA -0.298 3.873 4.170 0.001 0.000 0.241 482 I C 2.607 178.743 176.117 0.033 0.000 1.075 482 I CA 1.268 62.611 61.300 0.072 0.000 1.334 482 I CB -0.171 37.884 38.000 0.091 0.000 1.040 482 I HN 0.122 nan 8.210 nan 0.000 0.405 483 L N 0.213 121.387 121.223 -0.082 0.000 2.201 483 L HA -0.196 4.145 4.340 0.001 0.000 0.212 483 L C 2.076 178.730 176.870 -0.359 0.000 1.105 483 L CA 0.774 55.513 54.840 -0.170 0.000 0.775 483 L CB -0.700 41.265 42.059 -0.156 0.000 0.913 483 L HN 0.315 nan 8.230 nan 0.000 0.440 484 N N -0.182 118.305 118.700 -0.355 0.000 2.430 484 N HA -0.187 4.553 4.740 0.001 0.000 0.186 484 N C 1.666 176.909 175.510 -0.445 0.000 1.032 484 N CA 1.198 54.037 53.050 -0.352 0.000 0.893 484 N CB -0.136 38.234 38.487 -0.195 0.000 0.957 484 N HN 0.231 nan 8.380 nan 0.000 0.442 485 F N 0.821 120.497 119.950 -0.458 0.000 2.134 485 F HA -0.107 4.421 4.527 0.001 0.000 0.299 485 F C 2.089 177.313 175.800 -0.960 0.000 1.097 485 F CA 0.341 57.855 58.000 -0.809 0.000 1.264 485 F CB -0.688 37.628 39.000 -1.140 0.000 1.001 485 F HN -0.015 nan 8.300 nan 0.000 0.479 486 L N -1.073 119.809 121.223 -0.568 0.000 2.283 486 L HA -0.274 4.067 4.340 0.001 0.000 0.217 486 L C 1.948 178.667 176.870 -0.252 0.000 1.104 486 L CA 1.656 56.268 54.840 -0.380 0.000 0.772 486 L CB -0.998 40.802 42.059 -0.432 0.000 0.899 486 L HN 0.003 nan 8.230 nan 0.000 0.439 487 F N -1.709 118.189 119.950 -0.086 0.000 2.188 487 F HA 0.095 4.622 4.527 0.001 0.000 0.289 487 F C 1.391 177.196 175.800 0.008 0.000 1.082 487 F CA -0.534 57.450 58.000 -0.027 0.000 1.282 487 F CB -1.216 37.752 39.000 -0.053 0.000 1.060 487 F HN -0.414 nan 8.300 nan 0.000 0.493 488 V N 3.124 123.135 119.914 0.161 0.000 2.889 488 V HA -0.170 3.951 4.120 0.001 0.000 0.293 488 V C -2.003 174.224 176.094 0.222 0.000 1.273 488 V CA -1.003 61.397 62.300 0.167 0.000 1.365 488 V CB -0.929 31.006 31.823 0.186 0.000 0.837 488 V HN -0.003 nan 8.190 nan 0.000 0.492 489 P HA 0.046 nan 4.420 nan 0.000 0.263 489 P C 0.982 178.389 177.300 0.178 0.000 1.168 489 P CA 1.660 64.852 63.100 0.153 0.000 0.759 489 P CB 0.278 32.043 31.700 0.109 0.000 0.782 490 G N 2.577 111.465 108.800 0.148 0.000 2.361 490 G HA2 -0.304 3.657 3.960 0.001 0.000 0.294 490 G HA3 -0.304 3.657 3.960 0.001 0.000 0.294 490 G C 0.414 175.397 174.900 0.138 0.000 1.004 490 G CA 0.085 45.256 45.100 0.119 0.000 0.870 490 G HN 0.566 nan 8.290 nan 0.000 0.510 491 F N 0.712 120.695 119.950 0.055 0.000 2.731 491 F HA 0.442 4.969 4.527 0.001 0.000 0.304 491 F C 1.327 177.140 175.800 0.021 0.000 1.133 491 F CA 0.621 58.646 58.000 0.042 0.000 1.380 491 F CB 0.697 39.745 39.000 0.079 0.000 1.079 491 F HN 0.103 nan 8.300 nan 0.000 0.550 492 S N 0.087 115.841 115.700 0.090 0.000 2.835 492 S HA 0.299 4.769 4.470 0.001 0.000 0.248 492 S C 1.289 175.890 174.600 0.001 0.000 1.070 492 S CA 0.376 58.600 58.200 0.040 0.000 1.090 492 S CB -0.402 62.868 63.200 0.116 0.000 0.978 492 S HN 0.607 nan 8.310 nan 0.000 0.510 493 T N 2.207 116.738 114.554 -0.039 0.000 8.228 493 T HA -0.459 3.891 4.350 0.001 0.000 0.287 493 T C 1.783 176.482 174.700 -0.002 0.000 1.560 493 T CA 4.822 66.902 62.100 -0.032 0.000 1.794 493 T CB -1.955 nan 68.868 nan 0.000 2.097 493 T HN 1.324 nan 8.240 nan 0.000 0.780 494 K N -1.444 118.957 120.400 0.000 0.000 3.478 494 K HA 0.094 4.415 4.320 0.001 0.000 0.200 494 K C 2.048 178.656 176.600 0.012 0.000 0.746 494 K CA 4.525 60.822 56.287 0.017 0.000 0.572 494 K CB -2.044 nan 32.500 nan 0.000 0.767 494 K HN 2.771 nan 8.250 nan 0.000 0.790 495 E N -2.767 117.445 120.200 0.019 0.000 1.314 495 E HA 0.546 4.897 4.350 0.001 0.000 0.200 495 E C 1.059 177.671 176.600 0.020 0.000 0.874 495 E CA 2.041 58.450 56.400 0.015 0.000 0.958 495 E CB -1.438 nan 29.700 nan 0.000 4.488 495 E HN 2.598 nan 8.360 nan 0.000 0.638 496 K N -1.903 118.513 120.400 0.028 0.000 2.925 496 K HA 0.037 4.358 4.320 0.001 0.000 0.386 496 K C 3.109 179.726 176.600 0.028 0.000 0.550 496 K CA 2.376 58.681 56.287 0.029 0.000 1.700 496 K CB -3.077 nan 32.500 nan 0.000 0.970 496 K HN 1.834 nan 8.250 nan 0.000 0.445 497 V N -0.263 119.666 119.914 0.024 0.000 2.225 497 V HA -0.059 4.062 4.120 0.001 0.000 0.252 497 V C 3.113 179.223 176.094 0.026 0.000 1.055 497 V CA 5.052 67.365 62.300 0.023 0.000 1.032 497 V CB -1.624 nan 31.823 nan 0.000 0.655 497 V HN 2.037 nan 8.190 nan 0.000 0.458 498 S N -0.281 115.438 115.700 0.031 0.000 2.413 498 S HA -0.200 4.271 4.470 0.001 0.000 0.237 498 S C 2.065 176.687 174.600 0.037 0.000 1.044 498 S CA 3.767 61.988 58.200 0.036 0.000 1.024 498 S CB -0.726 nan 63.200 nan 0.000 0.829 498 S HN 1.302 nan 8.310 nan 0.000 0.475 499 E N 0.270 120.492 120.200 0.038 0.000 2.102 499 E HA 0.397 4.748 4.350 0.001 0.000 0.190 499 E C 2.531 179.146 176.600 0.025 0.000 0.971 499 E CA 1.450 57.870 56.400 0.033 0.000 0.821 499 E CB -1.817 nan 29.700 nan 0.000 0.777 499 E HN 1.316 nan 8.360 nan 0.000 0.460 500 V N 0.004 119.932 119.914 0.024 0.000 2.319 500 V HA -0.186 3.935 4.120 0.001 0.000 0.264 500 V C 2.379 178.483 176.094 0.017 0.000 1.107 500 V CA 4.870 67.182 62.300 0.019 0.000 1.101 500 V CB -0.940 nan 31.823 nan 0.000 0.704 500 V HN 1.300 nan 8.190 nan 0.000 0.454 501 S N -2.806 112.905 115.700 0.018 0.000 2.585 501 S HA 0.516 4.986 4.470 0.001 0.000 0.201 501 S C 0.997 175.607 174.600 0.018 0.000 0.826 501 S CA 1.208 59.417 58.200 0.017 0.000 1.552 501 S CB -0.803 nan 63.200 nan 0.000 1.270 501 S HN 1.653 nan 8.310 nan 0.000 0.586 502 G N 1.428 110.240 108.800 0.021 0.000 2.975 502 G HA2 0.433 4.393 3.960 0.001 0.000 0.159 502 G HA3 0.433 4.393 3.960 0.001 0.000 0.159 502 G C 0.660 175.576 174.900 0.026 0.000 1.525 502 G CA 0.034 45.147 45.100 0.022 0.000 1.075 502 G HN 0.520 nan 8.290 nan 0.000 0.574 503 R N 0.580 121.097 120.500 0.029 0.000 2.858 503 R HA 0.247 4.588 4.340 0.001 0.000 0.228 503 R C 0.649 176.981 176.300 0.053 0.000 1.471 503 R CA 0.619 56.740 56.100 0.035 0.000 1.342 503 R CB -1.307 29.009 30.300 0.028 0.000 1.152 503 R HN 1.294 nan 8.270 nan 0.000 0.521 504 G N 0.051 108.883 108.800 0.053 0.000 2.978 504 G HA2 -0.192 3.769 3.960 0.001 0.000 0.686 504 G HA3 -0.192 3.769 3.960 0.001 0.000 0.686 504 G C -0.794 174.169 174.900 0.105 0.000 1.288 504 G CA -0.220 44.919 45.100 0.065 0.000 1.026 504 G HN 0.278 nan 8.290 nan 0.000 0.587 505 V N 2.043 122.004 119.914 0.078 0.000 2.950 505 V HA 0.914 5.034 4.120 0.001 0.000 0.295 505 V C 0.543 176.669 176.094 0.053 0.000 1.297 505 V CA 0.445 62.826 62.300 0.136 0.000 0.962 505 V CB 1.711 33.606 31.823 0.121 0.000 1.081 505 V HN 2.963 nan 8.190 nan 0.000 0.432 506 G N 4.060 112.915 108.800 0.092 0.000 2.764 506 G HA2 0.057 4.017 3.960 0.001 0.000 0.678 506 G HA3 0.057 4.017 3.960 0.001 0.000 0.678 506 G C -0.414 174.463 174.900 -0.039 0.000 1.341 506 G CA -0.100 45.026 45.100 0.045 0.000 0.836 506 G HN 0.542 nan 8.290 nan 0.000 0.632 507 M N 1.121 120.813 119.600 0.154 0.000 2.552 507 M HA 0.062 4.543 4.480 0.001 0.000 0.264 507 M C 2.418 178.835 176.300 0.195 0.000 1.159 507 M CA 1.376 56.815 55.300 0.232 0.000 1.176 507 M CB -0.404 32.463 32.600 0.445 0.000 1.327 507 M HN 0.789 nan 8.290 nan 0.000 0.481 508 D N 1.143 121.664 120.400 0.202 0.000 2.244 508 D HA -0.194 4.446 4.640 0.001 0.000 0.197 508 D C 1.720 178.025 176.300 0.007 0.000 1.006 508 D CA 1.639 55.716 54.000 0.128 0.000 0.888 508 D CB -1.135 39.736 40.800 0.120 0.000 0.912 508 D HN 0.277 nan 8.370 nan 0.000 0.452 509 V N 0.318 120.226 119.914 -0.010 0.000 2.255 509 V HA -0.201 3.919 4.120 0.001 0.000 0.243 509 V C 2.427 178.477 176.094 -0.074 0.000 1.038 509 V CA 1.766 64.037 62.300 -0.049 0.000 1.008 509 V CB -0.459 31.325 31.823 -0.065 0.000 0.645 509 V HN 0.200 nan 8.190 nan 0.000 0.449 510 V N 0.756 120.627 119.914 -0.073 0.000 2.313 510 V HA -0.387 3.734 4.120 0.001 0.000 0.253 510 V C 2.547 178.562 176.094 -0.131 0.000 1.070 510 V CA 2.922 65.188 62.300 -0.056 0.000 1.057 510 V CB -1.149 30.696 31.823 0.037 0.000 0.653 510 V HN 0.703 nan 8.190 nan 0.000 0.450 511 K N 0.420 120.669 120.400 -0.252 0.000 1.984 511 K HA -0.191 4.129 4.320 0.001 0.000 0.209 511 K C 2.018 178.474 176.600 -0.240 0.000 1.046 511 K CA 1.960 57.982 56.287 -0.443 0.000 0.934 511 K CB -0.358 31.670 32.500 -0.786 0.000 0.717 511 K HN 0.622 nan 8.250 nan 0.000 0.438 512 N N 0.031 118.633 118.700 -0.164 0.000 2.064 512 N HA -0.266 4.475 4.740 0.001 0.000 0.200 512 N C 1.788 177.253 175.510 -0.074 0.000 1.028 512 N CA 1.983 54.976 53.050 -0.094 0.000 0.880 512 N CB -0.345 38.108 38.487 -0.055 0.000 1.062 512 N HN -0.017 nan 8.380 nan 0.000 0.454 513 V N 1.327 121.203 119.914 -0.063 0.000 2.219 513 V HA -0.245 3.876 4.120 0.001 0.000 0.248 513 V C 2.506 178.575 176.094 -0.042 0.000 1.053 513 V CA 2.144 64.424 62.300 -0.034 0.000 1.009 513 V CB -0.948 30.863 31.823 -0.020 0.000 0.636 513 V HN 0.415 nan 8.190 nan 0.000 0.445 514 V N -1.276 118.594 119.914 -0.074 0.000 2.568 514 V HA -0.257 3.863 4.120 0.001 0.000 0.253 514 V C 2.082 178.126 176.094 -0.084 0.000 1.072 514 V CA 2.339 64.586 62.300 -0.089 0.000 1.084 514 V CB -0.786 30.969 31.823 -0.113 0.000 0.676 514 V HN 0.674 nan 8.190 nan 0.000 0.469 515 E N 1.243 121.388 120.200 -0.091 0.000 2.158 515 E HA -0.097 4.253 4.350 0.001 0.000 0.191 515 E C 2.454 179.034 176.600 -0.034 0.000 0.982 515 E CA 1.273 57.629 56.400 -0.074 0.000 0.823 515 E CB -0.095 29.548 29.700 -0.094 0.000 0.766 515 E HN 0.899 nan 8.360 nan 0.000 0.468 516 S N 0.741 116.429 115.700 -0.021 0.000 2.423 516 S HA -0.050 4.420 4.470 0.001 0.000 0.231 516 S C 1.727 176.349 174.600 0.038 0.000 1.014 516 S CA 0.492 58.696 58.200 0.007 0.000 0.965 516 S CB -0.262 62.944 63.200 0.011 0.000 0.785 516 S HN 0.169 nan 8.310 nan 0.000 0.495 517 L N 1.667 122.918 121.223 0.048 0.000 2.672 517 L HA 0.300 4.640 4.340 0.001 0.000 0.236 517 L C 0.838 177.762 176.870 0.090 0.000 1.186 517 L CA 0.035 54.950 54.840 0.126 0.000 0.977 517 L CB -1.345 40.789 42.059 0.125 0.000 1.203 517 L HN 0.362 nan 8.230 nan 0.000 0.448 518 N N 0.016 118.740 118.700 0.041 0.000 2.708 518 N HA -0.175 4.565 4.740 0.001 0.000 0.251 518 N C 0.565 176.073 175.510 -0.003 0.000 1.123 518 N CA 0.850 53.914 53.050 0.023 0.000 0.739 518 N CB -0.429 38.087 38.487 0.048 0.000 1.113 518 N HN 0.551 nan 8.380 nan 0.000 0.561 519 G N -1.747 107.033 108.800 -0.034 0.000 2.945 519 G HA2 0.748 4.709 3.960 0.001 0.000 0.156 519 G HA3 0.748 4.709 3.960 0.001 0.000 0.156 519 G C -0.521 174.338 174.900 -0.069 0.000 1.375 519 G CA 0.405 45.464 45.100 -0.068 0.000 1.039 519 G HN 1.119 nan 8.290 nan 0.000 0.586 520 S N -1.735 113.915 115.700 -0.083 0.000 2.683 520 S HA 0.480 4.950 4.470 0.001 0.000 0.278 520 S C -0.992 173.564 174.600 -0.074 0.000 1.059 520 S CA -0.382 57.768 58.200 -0.084 0.000 0.847 520 S CB 0.437 63.603 63.200 -0.056 0.000 1.078 520 S HN 1.695 nan 8.310 nan 0.000 0.456 521 I N -1.206 119.318 120.570 -0.078 0.000 3.102 521 I HA 0.953 5.123 4.170 0.001 0.000 0.310 521 I C -0.722 175.444 176.117 0.082 0.000 1.246 521 I CA -0.787 60.505 61.300 -0.013 0.000 0.979 521 I CB 2.060 40.048 38.000 -0.020 0.000 1.267 521 I HN 1.090 nan 8.210 nan 0.000 0.451 522 S N 3.690 119.464 115.700 0.123 0.000 2.618 522 S HA 0.785 5.255 4.470 0.001 0.000 0.277 522 S C -1.042 173.635 174.600 0.127 0.000 1.138 522 S CA -0.800 57.485 58.200 0.142 0.000 0.844 522 S CB 2.165 65.405 63.200 0.067 0.000 1.127 522 S HN 0.636 nan 8.310 nan 0.000 0.474 523 I N 1.094 121.705 120.570 0.068 0.000 2.569 523 I HA 0.574 4.745 4.170 0.001 0.000 0.296 523 I C -0.263 175.854 176.117 0.000 0.000 1.028 523 I CA -0.374 60.936 61.300 0.017 0.000 1.082 523 I CB 1.660 39.620 38.000 -0.067 0.000 1.264 523 I HN 0.982 nan 8.210 nan 0.000 0.429 524 E N 3.847 124.049 120.200 0.003 0.000 2.255 524 E HA 0.515 4.866 4.350 0.001 0.000 0.256 524 E C -1.698 174.901 176.600 -0.002 0.000 0.887 524 E CA -0.109 56.292 56.400 0.001 0.000 0.782 524 E CB 1.737 31.442 29.700 0.008 0.000 1.214 524 E HN 0.636 nan 8.360 nan 0.000 0.417 525 S N 3.509 119.205 115.700 -0.006 0.000 2.556 525 S HA 0.449 4.920 4.470 0.001 0.000 0.271 525 S C -1.743 172.856 174.600 -0.003 0.000 1.135 525 S CA -0.653 57.544 58.200 -0.005 0.000 0.858 525 S CB 1.784 64.979 63.200 -0.009 0.000 1.114 525 S HN 0.617 nan 8.310 nan 0.000 0.468 526 E N 2.026 122.226 120.200 -0.001 0.000 2.291 526 E HA 0.276 4.626 4.350 0.001 0.000 0.276 526 E C -1.296 175.304 176.600 0.001 0.000 0.896 526 E CA -0.626 55.774 56.400 0.001 0.000 0.774 526 E CB 1.259 30.960 29.700 0.002 0.000 1.227 526 E HN 0.616 nan 8.360 nan 0.000 0.413 527 K N 3.407 123.807 120.400 0.000 0.000 2.504 527 K HA -0.106 4.214 4.320 0.001 0.000 0.278 527 K C -0.746 175.854 176.600 0.001 0.000 1.025 527 K CA 1.132 57.419 56.287 0.000 0.000 1.093 527 K CB 0.141 32.641 32.500 -0.001 0.000 0.873 527 K HN 0.624 nan 8.250 nan 0.000 0.483 528 D N 2.825 123.226 120.400 0.001 0.000 3.099 528 D HA -0.130 4.511 4.640 0.001 0.000 0.213 528 D C -0.527 175.775 176.300 0.002 0.000 1.121 528 D CA 0.964 54.965 54.000 0.002 0.000 0.951 528 D CB -0.481 40.319 40.800 0.001 0.000 1.102 528 D HN 0.638 nan 8.370 nan 0.000 0.423 529 K N -0.338 120.064 120.400 0.003 0.000 2.644 529 K HA 0.530 4.851 4.320 0.001 0.000 0.198 529 K C 1.045 177.647 176.600 0.004 0.000 1.113 529 K CA 0.236 56.525 56.287 0.003 0.000 1.073 529 K CB 0.905 33.406 32.500 0.003 0.000 0.811 529 K HN 0.324 nan 8.250 nan 0.000 0.508 530 G N 1.222 110.024 108.800 0.004 0.000 2.804 530 G HA2 -0.268 3.693 3.960 0.001 0.000 0.230 530 G HA3 -0.268 3.693 3.960 0.001 0.000 0.230 530 G C -0.509 174.394 174.900 0.004 0.000 1.386 530 G CA -0.164 44.940 45.100 0.005 0.000 0.875 530 G HN 0.119 nan 8.290 nan 0.000 0.557 531 T N 0.061 114.617 114.554 0.005 0.000 2.887 531 T HA 0.720 5.070 4.350 0.001 0.000 0.292 531 T C -0.318 174.385 174.700 0.006 0.000 1.087 531 T CA -0.249 61.853 62.100 0.004 0.000 1.009 531 T CB 2.129 70.998 68.868 0.002 0.000 1.203 531 T HN 0.866 nan 8.240 nan 0.000 0.518 532 K N 1.790 122.196 120.400 0.009 0.000 2.695 532 K HA 0.515 4.836 4.320 0.001 0.000 0.255 532 K C -1.589 175.025 176.600 0.024 0.000 1.016 532 K CA -0.489 55.807 56.287 0.014 0.000 0.928 532 K CB 1.051 33.560 32.500 0.014 0.000 1.235 532 K HN 0.398 nan 8.250 nan 0.000 0.467 533 V N 2.579 122.512 119.914 0.031 0.000 2.607 533 V HA 0.411 4.531 4.120 0.001 0.000 0.289 533 V C -0.084 176.041 176.094 0.052 0.000 1.053 533 V CA -0.355 61.979 62.300 0.056 0.000 0.996 533 V CB 1.607 33.476 31.823 0.077 0.000 0.995 533 V HN 0.800 nan 8.190 nan 0.000 0.476 534 T N 5.381 119.971 114.554 0.060 0.000 2.892 534 T HA 0.545 4.895 4.350 0.001 0.000 0.311 534 T C -0.347 174.375 174.700 0.037 0.000 1.033 534 T CA -0.130 61.997 62.100 0.046 0.000 0.991 534 T CB 0.428 69.319 68.868 0.038 0.000 0.981 534 T HN 0.385 nan 8.240 nan 0.000 0.457 535 I N 4.207 124.794 120.570 0.028 0.000 2.331 535 I HA 0.487 4.658 4.170 0.001 0.000 0.292 535 I C 0.226 176.331 176.117 -0.020 0.000 0.998 535 I CA -0.937 60.361 61.300 -0.003 0.000 1.267 535 I CB 0.954 38.949 38.000 -0.009 0.000 1.386 535 I HN 0.490 nan 8.210 nan 0.000 0.476 536 R N 6.438 126.912 120.500 -0.042 0.000 2.360 536 R HA 0.674 5.014 4.340 0.001 0.000 0.318 536 R C -1.748 174.491 176.300 -0.103 0.000 0.950 536 R CA -0.629 55.439 56.100 -0.052 0.000 0.837 536 R CB 0.824 31.108 30.300 -0.026 0.000 1.165 536 R HN 0.283 nan 8.270 nan 0.000 0.458 537 L N 4.047 125.173 121.223 -0.162 0.000 2.334 537 L HA 0.689 5.030 4.340 0.001 0.000 0.272 537 L C -2.155 174.634 176.870 -0.135 0.000 1.020 537 L CA -2.690 51.987 54.840 -0.272 0.000 0.812 537 L CB 1.304 42.938 42.059 -0.708 0.000 1.264 537 L HN 0.611 nan 8.230 nan 0.000 0.439 538 P HA 0.080 nan 4.420 nan 0.000 0.270 538 P C 0.331 177.691 177.300 0.100 0.000 1.223 538 P CA -0.254 62.877 63.100 0.052 0.000 0.785 538 P CB 0.807 32.571 31.700 0.107 0.000 0.923 539 L N 0.518 121.755 121.223 0.023 0.000 2.556 539 L HA 0.226 4.566 4.340 0.001 0.000 0.226 539 L C 0.325 177.201 176.870 0.009 0.000 1.089 539 L CA 1.207 56.032 54.840 -0.025 0.000 0.864 539 L CB -0.302 41.650 42.059 -0.179 0.000 1.067 539 L HN 0.469 nan 8.230 nan 0.000 0.477 540 T N -2.151 112.414 114.554 0.018 0.000 2.937 540 T HA 0.610 4.961 4.350 0.001 0.000 0.297 540 T C -0.457 174.243 174.700 0.001 0.000 0.991 540 T CA -0.698 61.402 62.100 0.000 0.000 0.990 540 T CB 1.504 70.362 68.868 -0.016 0.000 0.991 540 T HN -0.137 nan 8.240 nan 0.000 0.440 541 L N 1.974 123.179 121.223 -0.029 0.000 2.569 541 L HA 0.788 5.129 4.340 0.001 0.000 0.247 541 L C 1.198 178.027 176.870 -0.069 0.000 1.135 541 L CA -0.948 53.865 54.840 -0.046 0.000 0.812 541 L CB 0.162 42.164 42.059 -0.094 0.000 1.431 541 L HN 0.910 nan 8.230 nan 0.000 0.499 542 A N 1.070 123.850 122.820 -0.066 0.000 3.091 542 A HA 0.400 4.720 4.320 0.001 0.000 0.264 542 A C 0.127 177.648 177.584 -0.104 0.000 1.673 542 A CA -0.155 51.843 52.037 -0.065 0.000 1.362 542 A CB -1.626 17.349 19.000 -0.041 0.000 1.137 542 A HN 0.489 nan 8.150 nan 0.000 0.617 543 I N 2.386 122.869 120.570 -0.145 0.000 2.441 543 I HA 0.293 4.463 4.170 0.001 0.000 0.287 543 I C 0.240 176.276 176.117 -0.135 0.000 1.049 543 I CA -0.018 61.158 61.300 -0.206 0.000 1.381 543 I CB 0.915 38.734 38.000 -0.302 0.000 1.409 543 I HN 0.605 nan 8.210 nan 0.000 0.523 544 I N 3.127 123.625 120.570 -0.120 0.000 2.689 544 I HA 0.505 4.675 4.170 0.001 0.000 0.299 544 I C -0.969 175.108 176.117 -0.067 0.000 1.059 544 I CA -0.908 60.348 61.300 -0.073 0.000 1.055 544 I CB 1.908 39.880 38.000 -0.047 0.000 1.243 544 I HN 0.492 nan 8.210 nan 0.000 0.425 545 Q N 3.427 123.200 119.800 -0.045 0.000 2.278 545 Q HA 0.761 5.101 4.340 0.001 0.000 0.257 545 Q C -0.763 175.226 176.000 -0.018 0.000 0.928 545 Q CA -0.642 55.142 55.803 -0.032 0.000 0.932 545 Q CB 1.977 30.700 28.738 -0.026 0.000 1.221 545 Q HN 0.866 nan 8.270 nan 0.000 0.434 546 A N 2.960 125.772 122.820 -0.012 0.000 2.556 546 A HA 0.584 4.905 4.320 0.001 0.000 0.294 546 A C -1.688 175.898 177.584 0.003 0.000 1.091 546 A CA -0.731 51.306 52.037 -0.001 0.000 0.704 546 A CB 1.335 20.337 19.000 0.005 0.000 1.300 546 A HN 0.722 nan 8.150 nan 0.000 0.406 547 L N 2.037 123.266 121.223 0.010 0.000 2.265 547 L HA 0.513 4.853 4.340 0.001 0.000 0.288 547 L C -1.218 175.666 176.870 0.023 0.000 1.058 547 L CA -0.639 54.209 54.840 0.012 0.000 0.809 547 L CB 0.548 42.614 42.059 0.011 0.000 1.179 547 L HN 0.692 nan 8.230 nan 0.000 0.429 548 L N 6.070 127.303 121.223 0.016 0.000 2.290 548 L HA 0.389 4.729 4.340 0.001 0.000 0.284 548 L C -0.200 176.690 176.870 0.034 0.000 1.078 548 L CA -0.239 54.614 54.840 0.022 0.000 0.815 548 L CB 1.564 43.624 42.059 0.001 0.000 1.162 548 L HN 0.377 nan 8.230 nan 0.000 0.435 549 V N 4.373 124.327 119.914 0.067 0.000 2.735 549 V HA 0.421 4.541 4.120 0.001 0.000 0.310 549 V C -0.279 175.881 176.094 0.111 0.000 1.061 549 V CA -0.723 61.623 62.300 0.076 0.000 0.913 549 V CB 2.493 34.367 31.823 0.086 0.000 1.005 549 V HN 0.704 nan 8.190 nan 0.000 0.428 550 K N 3.348 123.787 120.400 0.065 0.000 2.156 550 K HA 0.796 5.117 4.320 0.001 0.000 0.250 550 K C -1.800 174.820 176.600 0.033 0.000 0.955 550 K CA -0.500 55.826 56.287 0.065 0.000 0.855 550 K CB 2.007 34.508 32.500 0.003 0.000 1.101 550 K HN 0.436 nan 8.250 nan 0.000 0.434 551 V N 3.981 123.929 119.914 0.056 0.000 2.722 551 V HA 0.122 4.243 4.120 0.001 0.000 0.260 551 V C -0.732 175.327 176.094 -0.057 0.000 0.941 551 V CA -0.614 61.655 62.300 -0.052 0.000 0.888 551 V CB 0.394 32.216 31.823 -0.001 0.000 1.059 551 V HN 1.132 nan 8.190 nan 0.000 0.486 552 N N 4.328 122.921 118.700 -0.178 0.000 2.726 552 N HA -0.216 4.524 4.740 0.001 0.000 0.253 552 N C 0.703 176.176 175.510 -0.062 0.000 1.059 552 N CA 0.815 53.766 53.050 -0.165 0.000 0.701 552 N CB -0.516 37.857 38.487 -0.189 0.000 0.899 552 N HN 1.221 nan 8.380 nan 0.000 0.548 553 N N -1.664 117.005 118.700 -0.053 0.000 2.693 553 N HA -0.234 4.506 4.740 0.001 0.000 0.249 553 N C -1.313 174.183 175.510 -0.022 0.000 1.119 553 N CA 1.314 54.342 53.050 -0.036 0.000 0.717 553 N CB -0.696 37.767 38.487 -0.041 0.000 1.071 553 N HN 0.318 nan 8.380 nan 0.000 0.555 554 L N 0.672 121.907 121.223 0.020 0.000 2.341 554 L HA 0.640 4.980 4.340 0.001 0.000 0.278 554 L C -0.204 176.651 176.870 -0.025 0.000 1.005 554 L CA -1.040 53.806 54.840 0.010 0.000 0.818 554 L CB 1.927 44.130 42.059 0.240 0.000 1.259 554 L HN 0.100 nan 8.230 nan 0.000 0.418 555 V N 4.521 124.281 119.914 -0.255 0.000 2.435 555 V HA 0.478 4.599 4.120 0.001 0.000 0.290 555 V C -0.820 174.997 176.094 -0.461 0.000 1.030 555 V CA -0.660 61.523 62.300 -0.196 0.000 0.881 555 V CB 1.611 33.350 31.823 -0.139 0.000 0.983 555 V HN 0.519 nan 8.190 nan 0.000 0.445 556 Y N 1.741 122.051 120.300 0.017 0.000 2.562 556 Y HA 0.824 5.374 4.550 0.000 0.000 0.343 556 Y C 0.266 176.189 175.900 0.038 0.000 1.025 556 Y CA -0.873 57.257 58.100 0.051 0.000 1.082 556 Y CB 2.210 40.739 38.460 0.114 0.000 1.264 556 Y HN 0.713 nan 8.280 nan 0.000 0.478 557 A N 2.242 125.168 122.820 0.177 0.000 2.371 557 A HA 0.823 5.144 4.320 0.001 0.000 0.311 557 A C -1.375 176.274 177.584 0.109 0.000 1.068 557 A CA -0.612 51.486 52.037 0.102 0.000 0.744 557 A CB 0.612 19.637 19.000 0.043 0.000 1.239 557 A HN 0.697 nan 8.150 nan 0.000 0.435 558 I N 3.050 123.664 120.570 0.074 0.000 2.382 558 I HA 0.298 4.468 4.170 0.001 0.000 0.286 558 I C -2.415 173.719 176.117 0.029 0.000 1.002 558 I CA -2.256 59.076 61.300 0.054 0.000 1.135 558 I CB 2.333 40.355 38.000 0.037 0.000 1.288 558 I HN 0.370 nan 8.210 nan 0.000 0.448 559 P HA -0.018 nan 4.420 nan 0.000 0.260 559 P C 0.750 178.053 177.300 0.004 0.000 1.172 559 P CA 0.267 63.374 63.100 0.012 0.000 0.760 559 P CB 0.561 32.270 31.700 0.015 0.000 0.773 560 I N 4.413 124.983 120.570 -0.001 0.000 2.454 560 I HA -0.222 3.949 4.170 0.001 0.000 0.254 560 I C 2.022 178.136 176.117 -0.005 0.000 1.156 560 I CA 1.330 62.627 61.300 -0.005 0.000 1.433 560 I CB -0.595 37.401 38.000 -0.007 0.000 1.082 560 I HN 0.364 nan 8.210 nan 0.000 0.432 561 A N -0.192 122.626 122.820 -0.004 0.000 2.259 561 A HA -0.119 4.202 4.320 0.001 0.000 0.212 561 A C 1.826 179.411 177.584 0.002 0.000 1.178 561 A CA 1.462 53.498 52.037 -0.002 0.000 0.734 561 A CB -0.542 18.457 19.000 -0.002 0.000 0.774 561 A HN 0.512 nan 8.150 nan 0.000 0.481 562 N N -1.190 117.511 118.700 0.001 0.000 2.325 562 N HA 0.190 4.930 4.740 0.001 0.000 0.220 562 N C 0.090 175.592 175.510 -0.013 0.000 1.176 562 N CA -0.160 52.891 53.050 0.002 0.000 0.861 562 N CB 0.342 38.836 38.487 0.011 0.000 1.230 562 N HN 0.365 nan 8.380 nan 0.000 0.479 563 I N 2.431 122.990 120.570 -0.018 0.000 2.741 563 I HA -0.146 4.024 4.170 0.001 0.000 0.288 563 I C 1.509 177.613 176.117 -0.022 0.000 1.192 563 I CA 0.538 61.821 61.300 -0.029 0.000 1.426 563 I CB 0.659 38.646 38.000 -0.021 0.000 1.367 563 I HN 0.093 nan 8.210 nan 0.000 0.563 564 D N 4.037 124.420 120.400 -0.028 0.000 2.197 564 D HA 0.004 4.645 4.640 0.001 0.000 0.212 564 D C 0.242 176.534 176.300 -0.015 0.000 0.963 564 D CA 0.916 54.905 54.000 -0.017 0.000 0.864 564 D CB 0.591 41.381 40.800 -0.017 0.000 1.009 564 D HN 0.543 nan 8.370 nan 0.000 0.479 565 T N -1.066 113.476 114.554 -0.020 0.000 2.927 565 T HA 0.348 4.699 4.350 0.001 0.000 0.350 565 T C -1.549 173.140 174.700 -0.018 0.000 1.746 565 T CA -0.698 61.393 62.100 -0.015 0.000 1.081 565 T CB 0.677 69.539 68.868 -0.010 0.000 1.551 565 T HN 0.002 nan 8.240 nan 0.000 0.489 566 I N 3.414 123.977 120.570 -0.012 0.000 2.460 566 I HA 0.640 4.810 4.170 0.001 0.000 0.298 566 I C -0.590 175.524 176.117 -0.004 0.000 0.989 566 I CA -0.880 60.414 61.300 -0.009 0.000 1.173 566 I CB 1.496 39.493 38.000 -0.006 0.000 1.338 566 I HN 0.354 nan 8.210 nan 0.000 0.456 567 L N 3.683 124.905 121.223 -0.001 0.000 2.350 567 L HA 0.521 4.861 4.340 0.001 0.000 0.260 567 L C -0.501 176.374 176.870 0.008 0.000 1.015 567 L CA -0.643 54.198 54.840 0.003 0.000 0.821 567 L CB 2.191 44.252 42.059 0.003 0.000 1.370 567 L HN 0.434 nan 8.230 nan 0.000 0.416 568 S N 2.367 118.072 115.700 0.008 0.000 2.601 568 S HA 0.562 5.032 4.470 0.001 0.000 0.312 568 S C -0.247 174.362 174.600 0.014 0.000 1.107 568 S CA -0.575 57.632 58.200 0.011 0.000 1.129 568 S CB 0.479 63.683 63.200 0.007 0.000 0.982 568 S HN 0.486 nan 8.310 nan 0.000 0.469 569 I N 0.397 120.980 120.570 0.022 0.000 3.501 569 I HA 0.777 4.948 4.170 0.001 0.000 0.297 569 I C -0.159 175.977 176.117 0.030 0.000 1.199 569 I CA -0.760 60.555 61.300 0.025 0.000 0.987 569 I CB 1.574 39.593 38.000 0.031 0.000 1.365 569 I HN 0.362 nan 8.210 nan 0.000 0.574 570 S N 0.023 115.742 115.700 0.032 0.000 2.566 570 S HA 0.313 4.784 4.470 0.001 0.000 0.298 570 S C 0.168 174.796 174.600 0.047 0.000 1.083 570 S CA -0.961 57.260 58.200 0.035 0.000 0.978 570 S CB 1.622 64.837 63.200 0.025 0.000 1.073 570 S HN 0.781 nan 8.310 nan 0.000 0.491 571 K N 0.450 120.883 120.400 0.056 0.000 2.699 571 K HA -0.058 4.263 4.320 0.001 0.000 0.197 571 K C 0.114 176.741 176.600 0.046 0.000 1.017 571 K CA 1.051 57.379 56.287 0.069 0.000 1.006 571 K CB -0.166 32.381 32.500 0.078 0.000 0.819 571 K HN 0.530 nan 8.250 nan 0.000 0.493 572 E N 0.769 120.988 120.200 0.033 0.000 2.367 572 E HA -0.029 4.322 4.350 0.001 0.000 0.204 572 E C 0.799 177.407 176.600 0.013 0.000 0.840 572 E CA 0.373 56.784 56.400 0.020 0.000 1.051 572 E CB -0.267 29.443 29.700 0.016 0.000 1.051 572 E HN 0.374 nan 8.360 nan 0.000 0.509 573 D N 1.636 122.046 120.400 0.017 0.000 2.354 573 D HA -0.064 4.576 4.640 0.001 0.000 0.216 573 D C 0.420 176.723 176.300 0.005 0.000 0.970 573 D CA 0.718 54.725 54.000 0.010 0.000 0.905 573 D CB -0.119 40.689 40.800 0.014 0.000 0.903 573 D HN 0.215 nan 8.370 nan 0.000 0.508 574 I N 2.027 122.602 120.570 0.009 0.000 2.308 574 I HA 0.084 4.254 4.170 0.001 0.000 0.293 574 I C -0.032 176.074 176.117 -0.019 0.000 1.078 574 I CA -0.464 60.832 61.300 -0.006 0.000 1.292 574 I CB 0.352 38.353 38.000 0.001 0.000 1.423 574 I HN -0.016 nan 8.210 nan 0.000 0.493 575 Q N 6.320 126.103 119.800 -0.029 0.000 2.316 575 Q HA 0.573 4.913 4.340 0.001 0.000 0.264 575 Q C -0.552 175.420 176.000 -0.045 0.000 0.987 575 Q CA -1.039 54.745 55.803 -0.031 0.000 0.852 575 Q CB 2.187 30.911 28.738 -0.024 0.000 1.287 575 Q HN 0.479 nan 8.270 nan 0.000 0.448 576 R N 2.114 122.587 120.500 -0.046 0.000 2.265 576 R HA 0.293 4.633 4.340 0.001 0.000 0.314 576 R C -0.138 176.134 176.300 -0.046 0.000 1.053 576 R CA -0.075 55.992 56.100 -0.055 0.000 0.931 576 R CB 0.857 31.124 30.300 -0.054 0.000 1.024 576 R HN 0.694 nan 8.270 nan 0.000 0.457 577 V N 3.511 123.395 119.914 -0.051 0.000 3.541 577 V HA -0.061 4.059 4.120 0.001 0.000 0.147 577 V C 1.580 177.650 176.094 -0.039 0.000 1.193 577 V CA 0.489 62.764 62.300 -0.042 0.000 1.426 577 V CB -0.078 31.718 31.823 -0.045 0.000 1.157 577 V HN 0.824 nan 8.190 nan 0.000 0.420 578 Q N -0.507 119.270 119.800 -0.038 0.000 1.990 578 Q HA -0.052 4.289 4.340 0.001 0.000 0.195 578 Q C 1.603 177.580 176.000 -0.039 0.000 0.977 578 Q CA 1.616 57.398 55.803 -0.034 0.000 0.828 578 Q CB -0.008 28.713 28.738 -0.029 0.000 0.896 578 Q HN 0.651 nan 8.270 nan 0.000 0.447 579 D N -0.680 119.693 120.400 -0.044 0.000 3.105 579 D HA 0.048 4.689 4.640 0.001 0.000 0.291 579 D C 0.134 176.394 176.300 -0.066 0.000 1.218 579 D CA 0.099 54.070 54.000 -0.048 0.000 1.029 579 D CB 0.119 40.895 40.800 -0.040 0.000 1.207 579 D HN -0.055 nan 8.370 nan 0.000 0.437 580 R N 1.653 122.108 120.500 -0.075 0.000 2.829 580 R HA 0.153 4.493 4.340 0.001 0.000 0.267 580 R C -0.544 175.683 176.300 -0.122 0.000 0.985 580 R CA 0.520 56.552 56.100 -0.113 0.000 1.128 580 R CB -0.387 29.843 30.300 -0.116 0.000 1.010 580 R HN 0.103 nan 8.270 nan 0.000 0.449 581 D N -0.088 120.211 120.400 -0.169 0.000 2.502 581 D HA 0.426 5.066 4.640 0.001 0.000 0.249 581 D C -0.500 175.708 176.300 -0.154 0.000 1.092 581 D CA -0.445 53.468 54.000 -0.145 0.000 0.839 581 D CB 1.717 42.422 40.800 -0.158 0.000 1.264 581 D HN 0.365 nan 8.370 nan 0.000 0.511 582 V N -0.367 119.486 119.914 -0.102 0.000 3.167 582 V HA 0.814 4.935 4.120 0.001 0.000 0.310 582 V C -0.605 175.459 176.094 -0.051 0.000 1.207 582 V CA -0.948 61.301 62.300 -0.084 0.000 1.059 582 V CB 1.713 33.494 31.823 -0.070 0.000 1.079 582 V HN 0.545 nan 8.190 nan 0.000 0.446 583 I N -0.421 120.127 120.570 -0.036 0.000 3.174 583 I HA 0.950 5.120 4.170 0.001 0.000 0.313 583 I C -0.945 175.163 176.117 -0.015 0.000 1.155 583 I CA -1.188 60.100 61.300 -0.019 0.000 0.977 583 I CB 2.135 40.129 38.000 -0.009 0.000 1.248 583 I HN 0.792 nan 8.210 nan 0.000 0.453 584 V N 4.399 124.307 119.914 -0.009 0.000 2.735 584 V HA 0.671 4.791 4.120 0.001 0.000 0.310 584 V C -1.424 174.668 176.094 -0.003 0.000 1.061 584 V CA -0.430 61.866 62.300 -0.007 0.000 0.913 584 V CB 1.934 33.753 31.823 -0.007 0.000 1.005 584 V HN 0.625 nan 8.190 nan 0.000 0.428 585 I N 7.286 127.854 120.570 -0.002 0.000 2.503 585 I HA 0.610 4.780 4.170 0.001 0.000 0.282 585 I C 0.167 176.284 176.117 -0.000 0.000 1.059 585 I CA -0.539 60.761 61.300 -0.001 0.000 1.081 585 I CB 1.449 39.449 38.000 0.000 0.000 1.210 585 I HN 0.810 nan 8.210 nan 0.000 0.450 586 R N 4.137 124.637 120.500 -0.000 0.000 3.251 586 R HA -0.244 4.096 4.340 0.001 0.000 0.249 586 R C 0.932 177.232 176.300 -0.000 0.000 0.949 586 R CA 0.861 56.961 56.100 -0.000 0.000 0.645 586 R CB -1.709 28.591 30.300 0.000 0.000 1.065 586 R HN 1.214 nan 8.270 nan 0.000 0.452 587 G N -0.127 108.672 108.800 -0.001 0.000 3.597 587 G HA2 -0.379 3.582 3.960 0.001 0.000 0.256 587 G HA3 -0.379 3.582 3.960 0.001 0.000 0.256 587 G C -0.067 174.831 174.900 -0.002 0.000 1.792 587 G CA 0.303 45.402 45.100 -0.002 0.000 1.219 587 G HN 0.575 nan 8.290 nan 0.000 0.577 588 E N 0.797 120.996 120.200 -0.000 0.000 3.417 588 E HA 0.125 4.475 4.350 0.001 0.000 0.279 588 E C 0.179 176.778 176.600 -0.001 0.000 0.851 588 E CA 0.403 56.803 56.400 0.000 0.000 0.980 588 E CB 0.157 29.859 29.700 0.004 0.000 0.934 588 E HN 0.573 nan 8.360 nan 0.000 0.541 589 V N 6.795 126.707 119.914 -0.003 0.000 2.465 589 V HA 0.316 4.436 4.120 0.001 0.000 0.279 589 V C 0.411 176.503 176.094 -0.004 0.000 1.045 589 V CA -0.214 62.081 62.300 -0.008 0.000 0.938 589 V CB 1.085 32.899 31.823 -0.014 0.000 0.986 589 V HN 0.525 nan 8.190 nan 0.000 0.467 590 I N 7.422 127.988 120.570 -0.005 0.000 2.439 590 I HA 0.379 4.549 4.170 0.001 0.000 0.285 590 I C -2.286 173.825 176.117 -0.011 0.000 1.021 590 I CA -2.073 59.231 61.300 0.007 0.000 1.091 590 I CB 2.768 40.777 38.000 0.014 0.000 1.242 590 I HN 0.464 nan 8.210 nan 0.000 0.439 591 P HA 0.106 nan 4.420 nan 0.000 0.268 591 P C -0.916 176.320 177.300 -0.106 0.000 1.205 591 P CA 0.035 63.073 63.100 -0.102 0.000 0.771 591 P CB 1.293 32.924 31.700 -0.115 0.000 0.858 592 V N 1.659 121.436 119.914 -0.229 0.000 2.841 592 V HA 0.575 4.696 4.120 0.001 0.000 0.310 592 V C -1.538 174.389 176.094 -0.279 0.000 1.090 592 V CA -1.052 61.166 62.300 -0.137 0.000 0.930 592 V CB 1.708 33.512 31.823 -0.032 0.000 1.014 592 V HN 0.321 nan 8.190 nan 0.000 0.425 593 Y N 2.042 122.397 120.300 0.092 0.000 2.352 593 Y HA 0.650 5.201 4.550 0.001 0.000 0.339 593 Y C 0.826 176.721 175.900 -0.008 0.000 0.992 593 Y CA -0.785 57.328 58.100 0.022 0.000 1.100 593 Y CB 1.889 40.392 38.460 0.071 0.000 1.192 593 Y HN 0.529 nan 8.280 nan 0.000 0.458 594 R N 3.297 123.768 120.500 -0.048 0.000 2.248 594 R HA 0.070 4.410 4.340 0.001 0.000 0.337 594 R C 0.876 177.117 176.300 -0.098 0.000 1.085 594 R CA -0.284 55.594 56.100 -0.369 0.000 0.934 594 R CB 0.632 30.109 30.300 -1.372 0.000 1.034 594 R HN 0.747 nan 8.270 nan 0.000 0.465 595 L N 4.778 126.288 121.223 0.479 0.000 2.021 595 L HA -0.230 4.110 4.340 0.001 0.000 0.215 595 L C 1.710 178.828 176.870 0.413 0.000 1.074 595 L CA 1.927 56.986 54.840 0.365 0.000 0.760 595 L CB -0.486 41.714 42.059 0.235 0.000 0.889 595 L HN 0.768 nan 8.230 nan 0.000 0.433 596 W N -0.981 120.325 121.300 0.010 0.000 2.317 596 W HA -0.224 4.436 4.660 0.000 0.000 0.318 596 W C 2.043 178.574 176.519 0.020 0.000 1.227 596 W CA 0.826 58.199 57.345 0.046 0.000 1.269 596 W CB -1.007 28.556 29.460 0.172 0.000 1.155 596 W HN 0.127 nan 8.180 nan 0.000 0.484 597 E N 1.024 121.108 120.200 -0.193 0.000 2.118 597 E HA -0.206 4.144 4.350 0.001 0.000 0.195 597 E C 2.178 178.723 176.600 -0.091 0.000 0.992 597 E CA 1.993 58.257 56.400 -0.228 0.000 0.804 597 E CB -0.385 29.060 29.700 -0.424 0.000 0.741 597 E HN 0.215 nan 8.360 nan 0.000 0.458 598 V N 0.939 120.814 119.914 -0.066 0.000 2.720 598 V HA -0.188 3.933 4.120 0.001 0.000 0.256 598 V C 1.777 177.839 176.094 -0.052 0.000 1.082 598 V CA 1.329 63.590 62.300 -0.064 0.000 1.101 598 V CB -0.368 31.405 31.823 -0.083 0.000 0.693 598 V HN 0.250 nan 8.190 nan 0.000 0.479 599 L N -1.100 120.126 121.223 0.006 0.000 3.069 599 L HA 0.316 4.657 4.340 0.001 0.000 0.271 599 L C 0.205 177.134 176.870 0.098 0.000 1.201 599 L CA -0.206 54.665 54.840 0.051 0.000 1.015 599 L CB -0.034 42.075 42.059 0.084 0.000 1.371 599 L HN 0.219 nan 8.230 nan 0.000 0.574 600 Q N 1.686 121.531 119.800 0.074 0.000 2.407 600 Q HA -0.165 4.175 4.340 0.001 0.000 0.367 600 Q C -0.631 175.452 176.000 0.139 0.000 1.337 600 Q CA 0.819 56.674 55.803 0.086 0.000 1.105 600 Q CB -1.264 27.510 28.738 0.060 0.000 1.242 600 Q HN 0.482 nan 8.270 nan 0.000 0.311 601 I N 1.179 121.869 120.570 0.200 0.000 2.382 601 I HA 0.186 4.356 4.170 0.001 0.000 0.286 601 I C 0.518 176.785 176.117 0.250 0.000 1.002 601 I CA -1.105 60.329 61.300 0.224 0.000 1.135 601 I CB 1.537 39.689 38.000 0.253 0.000 1.288 601 I HN 0.271 nan 8.210 nan 0.000 0.448 602 E N 6.293 126.604 120.200 0.184 0.000 3.025 602 E HA -0.173 4.177 4.350 0.001 0.000 0.248 602 E C -0.942 175.796 176.600 0.230 0.000 0.938 602 E CA 1.251 57.755 56.400 0.174 0.000 0.958 602 E CB 0.045 29.815 29.700 0.116 0.000 0.898 602 E HN 0.568 nan 8.360 nan 0.000 0.537 603 H N 2.946 122.102 119.070 0.143 0.000 2.806 603 H HA 0.284 4.840 4.556 0.001 0.000 0.367 603 H C 0.711 176.094 175.328 0.091 0.000 1.136 603 H CA -0.908 55.209 56.048 0.114 0.000 1.178 603 H CB 1.014 30.915 29.762 0.231 0.000 1.718 603 H HN 0.480 nan 8.280 nan 0.000 0.540 604 K N 2.150 122.713 120.400 0.271 0.000 1.986 604 K HA -0.235 4.085 4.320 0.001 0.000 0.230 604 K C 0.512 177.317 176.600 0.341 0.000 1.048 604 K CA 2.287 58.712 56.287 0.229 0.000 1.008 604 K CB 0.078 32.639 32.500 0.102 0.000 0.737 604 K HN 0.705 nan 8.250 nan 0.000 0.447 605 E N -1.689 118.806 120.200 0.491 0.000 2.763 605 E HA 0.031 4.382 4.350 0.001 0.000 0.282 605 E C -1.129 175.557 176.600 0.142 0.000 1.124 605 E CA 0.020 56.551 56.400 0.218 0.000 2.045 605 E CB 1.132 30.916 29.700 0.140 0.000 2.468 605 E HN 0.339 nan 8.360 nan 0.000 1.058 606 E N 0.495 120.868 120.200 0.289 0.000 2.790 606 E HA 0.117 4.467 4.350 0.001 0.000 0.298 606 E C -1.486 175.197 176.600 0.138 0.000 1.166 606 E CA -0.225 56.334 56.400 0.264 0.000 0.924 606 E CB -0.095 29.725 29.700 0.199 0.000 1.144 606 E HN 0.117 nan 8.360 nan 0.000 0.455 607 L N 2.212 123.486 121.223 0.085 0.000 2.540 607 L HA 0.377 4.718 4.340 0.001 0.000 0.215 607 L C 1.514 178.415 176.870 0.051 0.000 1.204 607 L CA -0.466 54.401 54.840 0.045 0.000 0.841 607 L CB 0.028 42.093 42.059 0.010 0.000 1.420 607 L HN 0.779 nan 8.230 nan 0.000 0.519 608 E N -0.003 120.217 120.200 0.034 0.000 2.033 608 E HA -0.079 4.271 4.350 0.001 0.000 0.189 608 E C 0.146 176.765 176.600 0.032 0.000 0.979 608 E CA 0.950 57.370 56.400 0.033 0.000 0.802 608 E CB 0.261 29.975 29.700 0.022 0.000 0.763 608 E HN 0.454 nan 8.360 nan 0.000 0.449 609 E N -0.522 119.691 120.200 0.021 0.000 2.231 609 E HA 0.467 4.818 4.350 0.001 0.000 0.277 609 E C -0.512 176.097 176.600 0.014 0.000 0.999 609 E CA -0.004 56.406 56.400 0.017 0.000 0.827 609 E CB 1.033 30.737 29.700 0.008 0.000 1.101 609 E HN 0.106 nan 8.360 nan 0.000 0.393 610 M N 1.240 120.852 119.600 0.020 0.000 3.372 610 M HA 0.494 4.974 4.480 0.001 0.000 0.292 610 M C -1.183 175.129 176.300 0.019 0.000 1.391 610 M CA -0.877 54.433 55.300 0.016 0.000 0.786 610 M CB 1.609 34.236 32.600 0.044 0.000 1.798 610 M HN 0.176 nan 8.290 nan 0.000 0.442 611 E N 0.084 120.299 120.200 0.024 0.000 2.314 611 E HA 0.743 5.093 4.350 0.001 0.000 0.272 611 E C -1.762 174.863 176.600 0.041 0.000 0.884 611 E CA -0.450 55.965 56.400 0.024 0.000 0.753 611 E CB 2.487 32.195 29.700 0.012 0.000 1.213 611 E HN 0.648 nan 8.360 nan 0.000 0.432 612 A N 2.336 125.174 122.820 0.031 0.000 2.340 612 A HA 0.537 4.857 4.320 0.001 0.000 0.297 612 A C -0.992 176.594 177.584 0.003 0.000 1.195 612 A CA -0.643 51.413 52.037 0.031 0.000 0.769 612 A CB 0.690 19.709 19.000 0.032 0.000 1.163 612 A HN 0.355 nan 8.150 nan 0.000 0.472 613 V N 4.314 124.223 119.914 -0.008 0.000 2.432 613 V HA 0.227 4.348 4.120 0.001 0.000 0.271 613 V C -0.154 175.883 176.094 -0.095 0.000 1.046 613 V CA -0.268 62.008 62.300 -0.040 0.000 0.945 613 V CB 0.793 32.594 31.823 -0.035 0.000 0.992 613 V HN 0.648 nan 8.190 nan 0.000 0.471 614 I N 6.898 127.414 120.570 -0.090 0.000 2.307 614 I HA 0.393 4.563 4.170 0.001 0.000 0.289 614 I C 0.097 176.132 176.117 -0.136 0.000 1.021 614 I CA -0.254 60.973 61.300 -0.122 0.000 1.224 614 I CB 1.218 39.183 38.000 -0.058 0.000 1.376 614 I HN 0.465 nan 8.210 nan 0.000 0.470 615 V N 5.082 124.848 119.914 -0.246 0.000 2.881 615 V HA 0.692 4.813 4.120 0.001 0.000 0.316 615 V C 0.011 176.069 176.094 -0.059 0.000 1.070 615 V CA -1.026 61.175 62.300 -0.164 0.000 0.976 615 V CB 2.509 34.212 31.823 -0.200 0.000 1.038 615 V HN 0.612 nan 8.190 nan 0.000 0.446 616 R N 1.299 121.810 120.500 0.019 0.000 2.562 616 R HA 0.818 5.159 4.340 0.001 0.000 0.298 616 R C -1.764 174.593 176.300 0.095 0.000 0.961 616 R CA -0.707 55.439 56.100 0.078 0.000 0.881 616 R CB 2.373 32.701 30.300 0.047 0.000 1.159 616 R HN 0.657 nan 8.270 nan 0.000 0.450 617 V N 2.738 122.724 119.914 0.119 0.000 2.447 617 V HA 0.377 4.497 4.120 0.001 0.000 0.292 617 V C 0.832 176.961 176.094 0.058 0.000 1.021 617 V CA 0.075 62.428 62.300 0.089 0.000 0.850 617 V CB 1.131 33.017 31.823 0.106 0.000 1.005 617 V HN 1.134 nan 8.190 nan 0.000 0.426 618 G N 5.339 114.162 108.800 0.039 0.000 2.634 618 G HA2 -0.367 3.593 3.960 0.001 0.000 0.318 618 G HA3 -0.367 3.593 3.960 0.001 0.000 0.318 618 G C 0.906 175.823 174.900 0.030 0.000 1.207 618 G CA 0.849 45.966 45.100 0.028 0.000 0.987 618 G HN 0.982 nan 8.290 nan 0.000 0.547 619 N N 1.757 120.472 118.700 0.026 0.000 2.373 619 N HA 0.020 4.760 4.740 0.001 0.000 0.181 619 N C 1.051 176.583 175.510 0.036 0.000 1.082 619 N CA 1.102 54.167 53.050 0.026 0.000 0.885 619 N CB 0.187 38.684 38.487 0.017 0.000 0.977 619 N HN 1.038 nan 8.380 nan 0.000 0.462 620 R N 0.717 121.246 120.500 0.048 0.000 2.668 620 R HA 0.503 4.844 4.340 0.001 0.000 0.279 620 R C -0.660 175.715 176.300 0.125 0.000 0.976 620 R CA -0.920 55.221 56.100 0.068 0.000 0.978 620 R CB 1.355 31.685 30.300 0.050 0.000 1.133 620 R HN 0.036 nan 8.270 nan 0.000 0.484 621 K N 1.050 121.539 120.400 0.150 0.000 2.426 621 K HA 0.484 4.804 4.320 0.001 0.000 0.251 621 K C -1.483 175.298 176.600 0.302 0.000 0.941 621 K CA -0.841 55.568 56.287 0.203 0.000 0.808 621 K CB 1.750 34.308 32.500 0.097 0.000 1.265 621 K HN 0.772 nan 8.250 nan 0.000 0.432 622 Y N -1.622 118.713 120.300 0.058 0.000 2.905 622 Y HA 0.762 5.312 4.550 0.000 0.000 0.322 622 Y C -1.165 174.784 175.900 0.082 0.000 1.455 622 Y CA -1.131 57.014 58.100 0.075 0.000 1.083 622 Y CB 0.684 39.243 38.460 0.165 0.000 1.473 622 Y HN 0.803 nan 8.280 nan 0.000 0.449 623 G N 0.526 109.295 108.800 -0.051 0.000 2.620 623 G HA2 0.626 4.586 3.960 0.001 0.000 0.301 623 G HA3 0.626 4.586 3.960 0.001 0.000 0.301 623 G C -2.228 172.673 174.900 0.002 0.000 1.347 623 G CA -0.940 44.064 45.100 -0.159 0.000 0.971 623 G HN 0.554 nan 8.290 nan 0.000 0.488 624 I N 0.996 121.535 120.570 -0.052 0.000 2.359 624 I HA 0.369 4.539 4.170 0.001 0.000 0.294 624 I C 0.089 176.272 176.117 0.110 0.000 0.987 624 I CA -0.761 60.591 61.300 0.087 0.000 1.225 624 I CB 2.016 40.040 38.000 0.041 0.000 1.366 624 I HN 0.129 nan 8.210 nan 0.000 0.466 625 V N 7.116 127.154 119.914 0.207 0.000 2.427 625 V HA 0.645 4.765 4.120 0.001 0.000 0.286 625 V C -0.004 176.266 176.094 0.293 0.000 1.034 625 V CA -0.438 62.010 62.300 0.247 0.000 0.893 625 V CB 1.700 33.720 31.823 0.329 0.000 0.982 625 V HN 0.588 nan 8.190 nan 0.000 0.452 626 V N 1.465 121.451 119.914 0.120 0.000 3.158 626 V HA 0.660 4.780 4.120 0.001 0.000 0.311 626 V C 0.403 176.433 176.094 -0.107 0.000 1.181 626 V CA -0.577 61.716 62.300 -0.012 0.000 1.054 626 V CB 2.152 33.983 31.823 0.013 0.000 1.085 626 V HN 0.570 nan 8.190 nan 0.000 0.446 627 D N 0.250 120.541 120.400 -0.181 0.000 2.120 627 D HA 0.136 4.776 4.640 0.001 0.000 0.202 627 D C 0.132 176.381 176.300 -0.084 0.000 0.972 627 D CA 1.861 55.760 54.000 -0.168 0.000 0.837 627 D CB 0.342 41.007 40.800 -0.226 0.000 0.989 627 D HN 0.772 nan 8.370 nan 0.000 0.469 628 D N -1.016 119.349 120.400 -0.058 0.000 2.609 628 D HA 0.250 4.891 4.640 0.001 0.000 0.239 628 D C -1.279 175.013 176.300 -0.013 0.000 1.229 628 D CA -0.628 53.353 54.000 -0.032 0.000 0.808 628 D CB 2.025 42.803 40.800 -0.037 0.000 1.448 628 D HN -0.223 nan 8.370 nan 0.000 0.433 629 L N 1.844 123.062 121.223 -0.007 0.000 2.399 629 L HA 0.333 4.674 4.340 0.001 0.000 0.266 629 L C 0.886 177.754 176.870 -0.003 0.000 1.114 629 L CA -0.021 54.819 54.840 0.000 0.000 0.804 629 L CB 1.267 43.326 42.059 -0.000 0.000 1.146 629 L HN 0.459 nan 8.230 nan 0.000 0.451 630 L N 0.869 122.092 121.223 0.001 0.000 2.653 630 L HA 0.642 4.983 4.340 0.001 0.000 0.230 630 L C 0.476 177.342 176.870 -0.006 0.000 1.055 630 L CA 0.858 55.696 54.840 -0.005 0.000 0.880 630 L CB 0.386 42.443 42.059 -0.004 0.000 1.195 630 L HN 0.757 nan 8.230 nan 0.000 0.492 631 G N -0.794 108.005 108.800 -0.003 0.000 2.351 631 G HA2 0.066 4.027 3.960 0.001 0.000 0.353 631 G HA3 0.066 4.027 3.960 0.001 0.000 0.353 631 G C -1.522 173.377 174.900 -0.002 0.000 1.358 631 G CA -0.613 44.484 45.100 -0.004 0.000 0.995 631 G HN 0.048 nan 8.290 nan 0.000 0.611 632 Q N -0.564 119.234 119.800 -0.003 0.000 2.193 632 Q HA 0.648 4.988 4.340 0.001 0.000 0.246 632 Q C -0.987 175.012 176.000 -0.003 0.000 0.959 632 Q CA -0.572 55.229 55.803 -0.003 0.000 0.904 632 Q CB 1.674 30.410 28.738 -0.003 0.000 1.238 632 Q HN 0.698 nan 8.270 nan 0.000 0.469 633 D N -0.214 120.184 120.400 -0.003 0.000 2.755 633 D HA 0.202 4.842 4.640 0.001 0.000 0.277 633 D C -1.993 174.306 176.300 -0.002 0.000 1.261 633 D CA -0.463 53.538 54.000 0.002 0.000 0.759 633 D CB 1.414 42.215 40.800 0.002 0.000 1.279 633 D HN 0.496 nan 8.370 nan 0.000 0.420 634 D N 0.848 121.255 120.400 0.013 0.000 2.344 634 D HA 0.533 5.174 4.640 0.001 0.000 0.239 634 D C -0.195 176.090 176.300 -0.025 0.000 1.064 634 D CA -0.279 53.699 54.000 -0.036 0.000 0.829 634 D CB 1.188 41.952 40.800 -0.060 0.000 1.129 634 D HN 0.387 nan 8.370 nan 0.000 0.506 635 I N -1.607 118.922 120.570 -0.068 0.000 2.846 635 I HA 0.708 4.878 4.170 0.001 0.000 0.307 635 I C -0.890 175.163 176.117 -0.107 0.000 1.053 635 I CA -1.314 59.961 61.300 -0.041 0.000 1.050 635 I CB 1.800 39.784 38.000 -0.027 0.000 1.239 635 I HN -0.054 nan 8.210 nan 0.000 0.439 636 V N 4.603 124.470 119.914 -0.077 0.000 2.394 636 V HA 0.369 4.489 4.120 0.001 0.000 0.282 636 V C 0.236 176.293 176.094 -0.061 0.000 1.031 636 V CA -0.529 61.713 62.300 -0.096 0.000 0.881 636 V CB 1.277 33.050 31.823 -0.085 0.000 0.982 636 V HN 0.507 nan 8.190 nan 0.000 0.451 637 I N 4.747 125.284 120.570 -0.054 0.000 2.421 637 I HA 0.335 4.505 4.170 0.001 0.000 0.291 637 I C 0.282 176.382 176.117 -0.030 0.000 1.089 637 I CA -0.028 61.251 61.300 -0.035 0.000 1.354 637 I CB -0.031 37.956 38.000 -0.023 0.000 1.413 637 I HN 0.297 nan 8.210 nan 0.000 0.513 638 K N 4.731 125.110 120.400 -0.034 0.000 2.307 638 K HA 0.354 4.675 4.320 0.001 0.000 0.263 638 K C -0.257 176.324 176.600 -0.032 0.000 0.973 638 K CA -0.458 55.811 56.287 -0.029 0.000 0.846 638 K CB 2.014 34.494 32.500 -0.034 0.000 1.100 638 K HN 0.658 nan 8.250 nan 0.000 0.438 639 S N 2.908 118.599 115.700 -0.014 0.000 2.579 639 S HA 0.220 4.691 4.470 0.001 0.000 0.275 639 S C 0.294 174.881 174.600 -0.022 0.000 1.345 639 S CA -0.618 57.578 58.200 -0.006 0.000 1.031 639 S CB 0.145 63.354 63.200 0.016 0.000 0.892 639 S HN 0.485 nan 8.310 nan 0.000 0.529 640 L N 2.948 124.155 121.223 -0.027 0.000 2.371 640 L HA 0.723 5.063 4.340 0.001 0.000 0.262 640 L C 0.723 177.640 176.870 0.078 0.000 1.054 640 L CA -0.620 54.183 54.840 -0.062 0.000 0.924 640 L CB -0.434 41.459 42.059 -0.276 0.000 1.295 640 L HN 0.960 nan 8.230 nan 0.000 0.441 641 G N 3.289 112.143 108.800 0.090 0.000 2.681 641 G HA2 -0.330 3.631 3.960 0.001 0.000 0.320 641 G HA3 -0.330 3.631 3.960 0.001 0.000 0.320 641 G C 0.445 175.439 174.900 0.156 0.000 1.339 641 G CA 0.615 45.797 45.100 0.136 0.000 0.916 641 G HN 0.810 nan 8.290 nan 0.000 0.559 642 K N -1.008 119.464 120.400 0.120 0.000 2.334 642 K HA 0.234 4.554 4.320 0.001 0.000 0.195 642 K C 2.399 179.032 176.600 0.054 0.000 1.045 642 K CA 0.678 57.014 56.287 0.081 0.000 1.004 642 K CB 0.324 32.851 32.500 0.045 0.000 0.837 642 K HN 0.244 nan 8.250 nan 0.000 0.510 643 V N 1.002 120.945 119.914 0.049 0.000 3.330 643 V HA -0.144 3.977 4.120 0.001 0.000 0.273 643 V C 0.822 176.653 176.094 -0.438 0.000 1.179 643 V CA 1.594 63.799 62.300 -0.160 0.000 1.174 643 V CB -0.606 31.114 31.823 -0.172 0.000 0.794 643 V HN 0.218 nan 8.190 nan 0.000 0.527 644 F N -2.262 117.707 119.950 0.031 0.000 2.856 644 F HA 0.203 4.731 4.527 0.000 0.000 0.338 644 F C 2.081 177.915 175.800 0.056 0.000 1.100 644 F CA 0.214 58.243 58.000 0.048 0.000 1.150 644 F CB -0.014 39.014 39.000 0.047 0.000 1.101 644 F HN -0.129 nan 8.300 nan 0.000 0.548 645 S N 0.956 116.762 115.700 0.177 0.000 2.390 645 S HA -0.337 4.133 4.470 0.001 0.000 0.234 645 S C 2.290 176.956 174.600 0.110 0.000 1.063 645 S CA 2.267 60.540 58.200 0.122 0.000 1.108 645 S CB -0.466 62.778 63.200 0.072 0.000 0.975 645 S HN 0.655 nan 8.310 nan 0.000 0.442 646 E N 1.558 121.807 120.200 0.081 0.000 2.114 646 E HA -0.185 4.166 4.350 0.001 0.000 0.199 646 E C 0.455 177.108 176.600 0.089 0.000 1.008 646 E CA 1.207 57.645 56.400 0.063 0.000 0.810 646 E CB -0.753 28.966 29.700 0.032 0.000 0.739 646 E HN 0.365 nan 8.360 nan 0.000 0.456 647 V N 2.989 122.999 119.914 0.159 0.000 2.452 647 V HA -0.057 4.064 4.120 0.001 0.000 0.286 647 V C 1.446 177.619 176.094 0.131 0.000 0.995 647 V CA 0.630 63.044 62.300 0.190 0.000 1.116 647 V CB 0.406 32.463 31.823 0.391 0.000 0.954 647 V HN 0.199 nan 8.190 nan 0.000 0.473 648 K N 2.883 123.304 120.400 0.034 0.000 2.137 648 K HA -0.057 4.263 4.320 0.001 0.000 0.202 648 K C 1.810 178.363 176.600 -0.079 0.000 1.052 648 K CA 0.817 57.097 56.287 -0.012 0.000 0.961 648 K CB 0.120 32.595 32.500 -0.041 0.000 0.741 648 K HN 0.650 nan 8.250 nan 0.000 0.452 649 E N 0.366 120.433 120.200 -0.222 0.000 2.130 649 E HA -0.136 4.215 4.350 0.001 0.000 0.196 649 E C -0.101 176.219 176.600 -0.466 0.000 0.998 649 E CA 1.178 57.299 56.400 -0.464 0.000 0.806 649 E CB -0.140 29.064 29.700 -0.826 0.000 0.738 649 E HN 0.114 nan 8.360 nan 0.000 0.459 650 F N -0.430 119.557 119.950 0.061 0.000 2.443 650 F HA 0.290 4.817 4.527 0.000 0.000 0.335 650 F C 0.949 176.772 175.800 0.038 0.000 1.104 650 F CA -0.979 57.056 58.000 0.058 0.000 1.013 650 F CB 1.778 40.812 39.000 0.057 0.000 1.136 650 F HN -0.209 nan 8.300 nan 0.000 0.470 651 S N 0.125 115.953 115.700 0.214 0.000 2.575 651 S HA 0.685 5.155 4.470 0.001 0.000 0.237 651 S C 0.373 175.026 174.600 0.087 0.000 0.975 651 S CA 0.005 58.276 58.200 0.119 0.000 0.960 651 S CB -0.311 62.936 63.200 0.078 0.000 0.822 651 S HN 1.274 nan 8.310 nan 0.000 0.472 652 G N -0.003 108.850 108.800 0.088 0.000 2.357 652 G HA2 0.508 4.468 3.960 0.001 0.000 0.289 652 G HA3 0.508 4.468 3.960 0.001 0.000 0.289 652 G C -1.176 173.699 174.900 -0.042 0.000 1.302 652 G CA -0.316 44.791 45.100 0.012 0.000 0.936 652 G HN 1.055 nan 8.290 nan 0.000 0.513 653 A N -1.311 121.458 122.820 -0.085 0.000 2.530 653 A HA 1.188 5.509 4.320 0.001 0.000 0.288 653 A C -0.075 177.450 177.584 -0.098 0.000 1.172 653 A CA 0.330 52.287 52.037 -0.133 0.000 0.733 653 A CB 1.367 20.241 19.000 -0.208 0.000 1.320 653 A HN 2.685 nan 8.150 nan 0.000 0.419 654 A N -0.232 122.523 122.820 -0.107 0.000 2.587 654 A HA 0.695 5.015 4.320 0.001 0.000 0.293 654 A C -1.086 176.445 177.584 -0.088 0.000 1.087 654 A CA -0.455 51.534 52.037 -0.080 0.000 0.692 654 A CB 0.805 19.769 19.000 -0.060 0.000 1.291 654 A HN 1.216 nan 8.150 nan 0.000 0.407 655 I N 1.550 122.078 120.570 -0.069 0.000 2.347 655 I HA 0.314 4.485 4.170 0.001 0.000 0.283 655 I C -0.464 175.615 176.117 -0.063 0.000 1.058 655 I CA -0.743 60.514 61.300 -0.070 0.000 1.202 655 I CB 0.479 38.442 38.000 -0.061 0.000 1.386 655 I HN 0.316 nan 8.210 nan 0.000 0.475 656 L N 4.578 125.760 121.223 -0.068 0.000 2.514 656 L HA 0.088 4.428 4.340 0.001 0.000 0.280 656 L C 1.850 178.681 176.870 -0.064 0.000 1.223 656 L CA 0.983 55.786 54.840 -0.060 0.000 0.864 656 L CB 0.656 42.677 42.059 -0.063 0.000 1.118 656 L HN 0.857 nan 8.230 nan 0.000 0.494 657 G N 3.525 112.284 108.800 -0.068 0.000 2.732 657 G HA2 -0.413 3.547 3.960 0.001 0.000 0.222 657 G HA3 -0.413 3.547 3.960 0.001 0.000 0.222 657 G C 1.000 175.861 174.900 -0.065 0.000 1.203 657 G CA 1.250 46.303 45.100 -0.079 0.000 0.780 657 G HN 0.904 nan 8.290 nan 0.000 0.621 658 D N -0.254 120.113 120.400 -0.055 0.000 2.417 658 D HA 0.214 4.854 4.640 0.001 0.000 0.225 658 D C 1.789 178.061 176.300 -0.046 0.000 0.983 658 D CA 1.596 55.569 54.000 -0.046 0.000 0.949 658 D CB -0.568 40.207 40.800 -0.042 0.000 0.879 658 D HN 1.000 nan 8.370 nan 0.000 0.520 659 G N -0.739 108.030 108.800 -0.052 0.000 2.175 659 G HA2 -0.280 3.680 3.960 0.001 0.000 0.244 659 G HA3 -0.280 3.680 3.960 0.001 0.000 0.244 659 G C 0.345 175.211 174.900 -0.058 0.000 0.982 659 G CA 0.313 45.382 45.100 -0.050 0.000 0.641 659 G HN 0.920 nan 8.290 nan 0.000 0.527 660 S N 0.172 115.833 115.700 -0.065 0.000 2.586 660 S HA 0.762 5.232 4.470 0.001 0.000 0.274 660 S C 0.483 175.023 174.600 -0.100 0.000 1.281 660 S CA -0.819 57.334 58.200 -0.079 0.000 1.035 660 S CB 1.931 65.085 63.200 -0.078 0.000 0.962 660 S HN 0.486 nan 8.310 nan 0.000 0.512 661 I N 1.491 121.986 120.570 -0.123 0.000 2.662 661 I HA 0.521 4.691 4.170 0.001 0.000 0.291 661 I C 0.381 176.378 176.117 -0.200 0.000 1.046 661 I CA -0.592 60.615 61.300 -0.155 0.000 1.361 661 I CB 1.165 39.059 38.000 -0.178 0.000 1.429 661 I HN 0.861 nan 8.210 nan 0.000 0.558 662 A N 6.459 129.153 122.820 -0.209 0.000 2.411 662 A HA 0.601 4.921 4.320 0.001 0.000 0.285 662 A C -0.740 176.688 177.584 -0.259 0.000 1.129 662 A CA -0.526 51.359 52.037 -0.253 0.000 0.736 662 A CB 0.611 19.516 19.000 -0.159 0.000 1.186 662 A HN 0.613 nan 8.150 nan 0.000 0.445 663 L N 2.641 123.624 121.223 -0.401 0.000 2.453 663 L HA 0.205 4.545 4.340 0.001 0.000 0.272 663 L C -0.044 176.825 176.870 -0.001 0.000 1.182 663 L CA 0.389 55.038 54.840 -0.318 0.000 0.858 663 L CB 0.540 42.201 42.059 -0.662 0.000 1.120 663 L HN 0.545 nan 8.230 nan 0.000 0.474 664 I N 4.612 125.228 120.570 0.076 0.000 2.301 664 I HA 0.150 4.320 4.170 0.001 0.000 0.292 664 I C 0.225 176.505 176.117 0.272 0.000 1.046 664 I CA -0.623 60.768 61.300 0.151 0.000 1.282 664 I CB 0.768 38.812 38.000 0.072 0.000 1.409 664 I HN 0.354 nan 8.210 nan 0.000 0.484 665 I N 5.495 126.229 120.570 0.273 0.000 2.775 665 I HA -0.110 4.061 4.170 0.001 0.000 0.290 665 I C 0.607 176.790 176.117 0.111 0.000 1.203 665 I CA 0.505 61.928 61.300 0.204 0.000 1.433 665 I CB -0.114 37.978 38.000 0.153 0.000 1.354 665 I HN 0.596 nan 8.210 nan 0.000 0.579 666 N N 6.193 124.926 118.700 0.055 0.000 2.817 666 N HA 0.204 4.945 4.740 0.001 0.000 0.234 666 N C 0.930 176.460 175.510 0.033 0.000 1.066 666 N CA -0.399 52.673 53.050 0.038 0.000 0.926 666 N CB 0.621 39.120 38.487 0.021 0.000 1.176 666 N HN 0.351 nan 8.380 nan 0.000 0.506 667 V N 1.743 121.699 119.914 0.070 0.000 2.265 667 V HA -0.429 3.691 4.120 0.001 0.000 0.260 667 V C 2.158 178.329 176.094 0.128 0.000 1.084 667 V CA 2.661 65.044 62.300 0.140 0.000 1.086 667 V CB -1.461 30.437 31.823 0.124 0.000 0.704 667 V HN 0.791 nan 8.190 nan 0.000 0.457 668 S N 0.496 116.228 115.700 0.053 0.000 2.489 668 S HA 0.058 4.529 4.470 0.001 0.000 0.228 668 S C 1.900 176.466 174.600 -0.056 0.000 0.995 668 S CA 0.940 59.138 58.200 -0.004 0.000 0.934 668 S CB -0.300 62.902 63.200 0.003 0.000 0.771 668 S HN 0.707 nan 8.310 nan 0.000 0.522 669 G N 1.420 110.188 108.800 -0.052 0.000 2.464 669 G HA2 0.222 4.183 3.960 0.001 0.000 0.217 669 G HA3 0.222 4.183 3.960 0.001 0.000 0.217 669 G C 0.653 175.463 174.900 -0.151 0.000 1.138 669 G CA -0.117 44.931 45.100 -0.087 0.000 0.793 669 G HN 0.479 nan 8.290 nan 0.000 0.539 670 I N 0.688 121.154 120.570 -0.174 0.000 3.327 670 I HA 0.032 4.203 4.170 0.001 0.000 0.280 670 I C 1.294 177.189 176.117 -0.370 0.000 1.207 670 I CA -0.714 60.421 61.300 -0.276 0.000 1.280 670 I CB 0.749 38.603 38.000 -0.243 0.000 1.417 670 I HN -0.136 nan 8.210 nan 0.000 0.639 671 V N 0.000 119.615 119.914 -0.498 0.000 2.409 671 V HA 0.000 4.120 4.120 0.001 0.000 0.244 671 V CA 0.000 62.037 62.300 -0.438 0.000 1.235 671 V CB 0.000 31.569 31.823 -0.423 0.000 1.184 671 V HN 0.000 nan 8.190 nan 0.000 0.556