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 3dxb_1_C DATA FIRST_RESID 346 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRGIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANLAGSA MESTVMVLRN MVDPKDIDDD LEGEVTEECG KFGAVNRVII DATA SEQUENCE YQEKQGEEED AEIIVKIFVE FSIASETHKA IQALNGRWFA GRKVVAEVYD DATA SEQUENCE QERFDNSDLS A 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 346 D HA 0.000 nan 4.640 nan 0.000 0.175 346 D C 0.000 176.280 176.300 -0.033 0.000 2.045 346 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 346 D CB 0.000 40.814 40.800 0.023 0.000 0.688 347 K N -0.029 120.343 120.400 -0.047 0.000 2.366 347 K HA 0.226 4.552 4.320 0.009 0.000 0.198 347 K C 0.496 177.037 176.600 -0.099 0.000 1.044 347 K CA 0.550 56.801 56.287 -0.058 0.000 0.973 347 K CB 0.623 33.097 32.500 -0.044 0.000 0.767 347 K HN 0.369 nan 8.250 nan 0.000 0.475 348 I N 2.619 123.103 120.570 -0.144 0.000 2.312 348 I HA 0.126 4.302 4.170 0.009 0.000 0.291 348 I C 0.095 175.999 176.117 -0.355 0.000 1.031 348 I CA -0.588 60.564 61.300 -0.248 0.000 1.293 348 I CB 0.834 38.656 38.000 -0.297 0.000 1.403 348 I HN -0.051 nan 8.210 nan 0.000 0.484 349 I N 5.629 126.026 120.570 -0.287 0.000 2.634 349 I HA 0.046 4.222 4.170 0.009 0.000 0.284 349 I C 0.240 176.130 176.117 -0.379 0.000 1.124 349 I CA -0.105 61.047 61.300 -0.246 0.000 1.417 349 I CB 0.047 37.953 38.000 -0.156 0.000 1.396 349 I HN 0.452 nan 8.210 nan 0.000 0.571 350 H N 6.897 125.970 119.070 0.005 0.000 2.623 350 H HA 0.425 4.987 4.556 0.010 0.000 0.299 350 H C -0.271 175.088 175.328 0.051 0.000 1.052 350 H CA -0.548 55.532 56.048 0.053 0.000 1.231 350 H CB 0.919 30.730 29.762 0.081 0.000 1.389 350 H HN 0.394 nan 8.280 nan 0.000 0.469 351 L N 2.657 123.962 121.223 0.137 0.000 2.436 351 L HA 0.233 4.578 4.340 0.009 0.000 0.265 351 L C 1.215 178.173 176.870 0.146 0.000 1.168 351 L CA -0.287 54.622 54.840 0.115 0.000 0.815 351 L CB 0.772 42.906 42.059 0.125 0.000 1.109 351 L HN 0.580 nan 8.230 nan 0.000 0.462 352 T N -3.887 110.749 114.554 0.136 0.000 2.940 352 T HA 0.262 4.618 4.350 0.009 0.000 0.288 352 T C 0.478 175.267 174.700 0.148 0.000 1.045 352 T CA -0.843 61.328 62.100 0.119 0.000 1.018 352 T CB 1.724 70.643 68.868 0.085 0.000 1.151 352 T HN 0.452 nan 8.240 nan 0.000 0.529 353 D N 0.542 121.005 120.400 0.104 0.000 2.123 353 D HA -0.114 4.532 4.640 0.009 0.000 0.196 353 D C 1.478 177.848 176.300 0.117 0.000 0.992 353 D CA 1.335 55.390 54.000 0.092 0.000 0.833 353 D CB -0.090 40.741 40.800 0.050 0.000 0.954 353 D HN 0.590 nan 8.370 nan 0.000 0.455 354 D N -0.313 120.144 120.400 0.095 0.000 2.224 354 D HA -0.076 4.570 4.640 0.009 0.000 0.205 354 D C 2.031 178.388 176.300 0.095 0.000 0.965 354 D CA 0.843 54.892 54.000 0.083 0.000 0.852 354 D CB -0.043 40.791 40.800 0.057 0.000 0.947 354 D HN 0.226 nan 8.370 nan 0.000 0.494 355 S N -0.622 115.141 115.700 0.106 0.000 2.524 355 S HA -0.019 4.456 4.470 0.009 0.000 0.216 355 S C 1.798 176.446 174.600 0.080 0.000 0.987 355 S CA -0.421 57.824 58.200 0.075 0.000 0.909 355 S CB -0.404 62.826 63.200 0.050 0.000 0.781 355 S HN 0.085 nan 8.310 nan 0.000 0.521 356 F N 3.087 123.031 119.950 -0.010 0.000 2.091 356 F HA -0.121 4.412 4.527 0.010 0.000 0.299 356 F C 1.983 177.749 175.800 -0.057 0.000 1.103 356 F CA 2.023 59.999 58.000 -0.040 0.000 1.228 356 F CB -0.635 38.374 39.000 0.014 0.000 0.984 356 F HN 0.338 nan 8.300 nan 0.000 0.477 357 D N -1.268 119.228 120.400 0.160 0.000 2.092 357 D HA -0.249 4.396 4.640 0.009 0.000 0.193 357 D C 2.265 178.538 176.300 -0.044 0.000 0.994 357 D CA 2.140 56.183 54.000 0.072 0.000 0.828 357 D CB -0.387 40.475 40.800 0.104 0.000 0.963 357 D HN 0.300 nan 8.370 nan 0.000 0.450 358 T N -1.388 113.144 114.554 -0.036 0.000 2.857 358 T HA -0.097 4.258 4.350 0.009 0.000 0.266 358 T C 1.248 175.880 174.700 -0.113 0.000 1.048 358 T CA 1.428 63.495 62.100 -0.056 0.000 1.139 358 T CB -0.326 68.528 68.868 -0.025 0.000 0.874 358 T HN 0.046 nan 8.240 nan 0.000 0.455 359 D N 0.080 120.386 120.400 -0.157 0.000 2.234 359 D HA 0.081 4.727 4.640 0.009 0.000 0.205 359 D C 1.921 178.023 176.300 -0.330 0.000 0.962 359 D CA 0.637 54.514 54.000 -0.204 0.000 0.855 359 D CB 0.286 40.978 40.800 -0.179 0.000 0.951 359 D HN 0.379 nan 8.370 nan 0.000 0.500 360 V N -0.174 119.435 119.914 -0.507 0.000 2.950 360 V HA 0.065 4.190 4.120 0.009 0.000 0.231 360 V C 2.310 178.103 176.094 -0.500 0.000 1.205 360 V CA 0.087 61.958 62.300 -0.716 0.000 1.239 360 V CB -0.058 30.855 31.823 -1.518 0.000 1.050 360 V HN 0.027 nan 8.190 nan 0.000 0.498 361 L N 0.161 121.141 121.223 -0.405 0.000 2.156 361 L HA -0.017 4.329 4.340 0.009 0.000 0.208 361 L C 1.804 178.638 176.870 -0.061 0.000 1.095 361 L CA 1.448 56.199 54.840 -0.147 0.000 0.770 361 L CB -0.385 41.672 42.059 -0.004 0.000 0.914 361 L HN 0.308 nan 8.230 nan 0.000 0.439 362 K N 0.020 120.371 120.400 -0.082 0.000 2.440 362 K HA 0.328 4.653 4.320 0.009 0.000 0.206 362 K C 0.351 176.917 176.600 -0.056 0.000 1.025 362 K CA -0.226 56.035 56.287 -0.043 0.000 1.135 362 K CB 0.829 33.313 32.500 -0.028 0.000 0.856 362 K HN 0.092 nan 8.250 nan 0.000 0.502 363 A N 1.750 124.518 122.820 -0.088 0.000 2.322 363 A HA 0.167 4.493 4.320 0.009 0.000 0.269 363 A C -0.451 177.104 177.584 -0.047 0.000 1.094 363 A CA -0.436 51.552 52.037 -0.082 0.000 0.807 363 A CB 0.344 19.267 19.000 -0.127 0.000 1.047 363 A HN 0.114 nan 8.150 nan 0.000 0.487 364 D N 0.896 121.273 120.400 -0.038 0.000 2.277 364 D HA 0.497 5.142 4.640 0.009 0.000 0.249 364 D C 0.705 176.992 176.300 -0.021 0.000 1.134 364 D CA 1.497 55.484 54.000 -0.022 0.000 0.863 364 D CB 1.033 41.822 40.800 -0.019 0.000 1.143 364 D HN 1.169 nan 8.370 nan 0.000 0.458 365 G N 0.957 109.751 108.800 -0.010 0.000 2.710 365 G HA2 0.195 4.161 3.960 0.009 0.000 0.668 365 G HA3 0.195 4.161 3.960 0.009 0.000 0.668 365 G C -0.398 174.501 174.900 -0.000 0.000 1.320 365 G CA -0.515 44.582 45.100 -0.005 0.000 0.860 365 G HN 0.714 nan 8.290 nan 0.000 0.538 366 A N -0.038 122.785 122.820 0.004 0.000 2.450 366 A HA 0.594 4.920 4.320 0.009 0.000 0.255 366 A C 0.425 178.011 177.584 0.003 0.000 1.096 366 A CA 0.051 52.094 52.037 0.010 0.000 0.778 366 A CB 0.018 19.016 19.000 -0.004 0.000 1.031 366 A HN 1.198 nan 8.150 nan 0.000 0.494 367 I N 3.613 124.202 120.570 0.031 0.000 2.382 367 I HA 0.231 4.407 4.170 0.009 0.000 0.286 367 I C -0.519 175.638 176.117 0.067 0.000 1.002 367 I CA -0.639 60.661 61.300 -0.000 0.000 1.135 367 I CB 1.022 38.967 38.000 -0.091 0.000 1.288 367 I HN 0.563 nan 8.210 nan 0.000 0.448 368 L N 8.324 129.553 121.223 0.009 0.000 2.261 368 L HA 0.406 4.752 4.340 0.009 0.000 0.289 368 L C -0.436 176.431 176.870 -0.005 0.000 1.059 368 L CA -0.072 54.788 54.840 0.033 0.000 0.816 368 L CB 1.049 43.101 42.059 -0.011 0.000 1.191 368 L HN 0.319 nan 8.230 nan 0.000 0.431 369 V N 4.557 124.500 119.914 0.049 0.000 2.370 369 V HA 0.287 4.413 4.120 0.009 0.000 0.279 369 V C -0.408 175.602 176.094 -0.142 0.000 1.029 369 V CA -0.604 61.640 62.300 -0.093 0.000 0.870 369 V CB 1.423 33.191 31.823 -0.092 0.000 0.984 369 V HN 0.719 nan 8.190 nan 0.000 0.451 370 D N 4.405 124.694 120.400 -0.184 0.000 2.373 370 D HA 0.351 4.996 4.640 0.009 0.000 0.227 370 D C -0.720 175.554 176.300 -0.044 0.000 1.091 370 D CA -0.273 53.676 54.000 -0.085 0.000 0.840 370 D CB 0.535 41.266 40.800 -0.115 0.000 1.060 370 D HN 0.276 nan 8.370 nan 0.000 0.502 371 F N 5.338 125.395 119.950 0.179 0.000 2.421 371 F HA 0.393 4.926 4.527 0.009 0.000 0.358 371 F C 0.318 176.251 175.800 0.221 0.000 1.115 371 F CA -0.454 57.661 58.000 0.191 0.000 1.160 371 F CB 0.496 39.557 39.000 0.102 0.000 1.123 371 F HN 0.325 nan 8.300 nan 0.000 0.508 372 W N 2.398 123.736 121.300 0.062 0.000 3.018 372 W HA 0.891 5.557 4.660 0.010 0.000 0.382 372 W C -1.968 174.442 176.519 -0.181 0.000 1.161 372 W CA -1.821 55.476 57.345 -0.080 0.000 1.144 372 W CB 1.257 30.663 29.460 -0.090 0.000 1.499 372 W HN 0.654 nan 8.180 nan 0.000 0.596 373 A N 0.180 122.665 122.820 -0.559 0.000 2.612 373 A HA 0.431 4.756 4.320 0.009 0.000 0.293 373 A C 0.430 177.545 177.584 -0.782 0.000 1.075 373 A CA -0.366 51.045 52.037 -1.044 0.000 0.680 373 A CB 1.582 19.805 19.000 -1.295 0.000 1.279 373 A HN 0.572 nan 8.150 nan 0.000 0.411 374 E N 0.793 120.588 120.200 -0.674 0.000 2.106 374 E HA -0.127 4.229 4.350 0.009 0.000 0.192 374 E C 1.428 177.984 176.600 -0.073 0.000 0.984 374 E CA 1.878 58.175 56.400 -0.171 0.000 0.806 374 E CB -0.051 29.618 29.700 -0.052 0.000 0.750 374 E HN 0.879 nan 8.360 nan 0.000 0.458 375 W N 0.167 121.483 121.300 0.027 0.000 3.047 375 W HA 0.160 4.826 4.660 0.010 0.000 0.250 375 W C 0.744 177.296 176.519 0.054 0.000 1.314 375 W CA -0.557 56.808 57.345 0.034 0.000 1.540 375 W CB -1.047 28.417 29.460 0.006 0.000 1.127 375 W HN -0.086 nan 8.180 nan 0.000 0.679 376 C N 4.142 123.248 119.300 -0.324 0.000 2.540 376 C HA 0.484 4.949 4.460 0.009 0.000 0.377 376 C C 2.178 177.173 174.990 0.008 0.000 1.274 376 C CA 0.667 59.562 59.018 -0.205 0.000 1.718 376 C CB -0.274 27.185 27.740 -0.468 0.000 2.391 376 C HN 0.486 nan 8.230 nan 0.000 0.565 377 G N 7.094 115.947 108.800 0.087 0.000 2.480 377 G HA2 -0.105 3.860 3.960 0.009 0.000 0.216 377 G HA3 -0.105 3.860 3.960 0.009 0.000 0.216 377 G C -0.232 174.693 174.900 0.042 0.000 1.200 377 G CA 1.154 46.298 45.100 0.072 0.000 0.782 377 G HN 0.707 nan 8.290 nan 0.000 0.554 378 P HA -0.054 nan 4.420 nan 0.000 0.219 378 P C 1.748 179.052 177.300 0.007 0.000 1.146 378 P CA 1.027 64.138 63.100 0.019 0.000 0.808 378 P CB -0.285 31.429 31.700 0.022 0.000 0.779 379 C N 0.428 119.737 119.300 0.015 0.000 2.432 379 C HA -0.032 4.434 4.460 0.009 0.000 0.277 379 C C 2.635 177.613 174.990 -0.020 0.000 1.249 379 C CA 0.696 59.726 59.018 0.021 0.000 1.725 379 C CB -1.285 26.523 27.740 0.114 0.000 2.028 379 C HN 0.217 nan 8.230 nan 0.000 0.477 380 K N 0.565 120.970 120.400 0.008 0.000 2.097 380 K HA -0.063 4.263 4.320 0.009 0.000 0.206 380 K C 1.928 178.510 176.600 -0.029 0.000 1.049 380 K CA 1.139 57.419 56.287 -0.011 0.000 0.933 380 K CB -0.617 31.900 32.500 0.028 0.000 0.717 380 K HN 0.568 nan 8.250 nan 0.000 0.442 381 M N 0.630 120.221 119.600 -0.016 0.000 2.117 381 M HA -0.114 4.372 4.480 0.009 0.000 0.262 381 M C 1.951 178.230 176.300 -0.035 0.000 1.065 381 M CA 1.469 56.759 55.300 -0.018 0.000 1.114 381 M CB -0.099 32.497 32.600 -0.006 0.000 1.361 381 M HN 0.131 nan 8.290 nan 0.000 0.408 382 I N -3.040 117.500 120.570 -0.049 0.000 3.578 382 I HA 0.175 4.351 4.170 0.009 0.000 0.295 382 I C 2.058 178.118 176.117 -0.094 0.000 1.280 382 I CA 0.611 61.872 61.300 -0.064 0.000 1.347 382 I CB -0.543 37.419 38.000 -0.064 0.000 1.051 382 I HN 0.050 nan 8.210 nan 0.000 0.460 383 A N 3.109 125.858 122.820 -0.119 0.000 1.883 383 A HA -0.060 4.265 4.320 0.009 0.000 0.217 383 A C 0.445 177.958 177.584 -0.118 0.000 1.186 383 A CA 1.974 53.912 52.037 -0.165 0.000 0.624 383 A CB -2.086 16.794 19.000 -0.199 0.000 0.822 383 A HN 0.460 nan 8.150 nan 0.000 0.444 384 P HA -0.101 nan 4.420 nan 0.000 0.218 384 P C 1.470 178.742 177.300 -0.046 0.000 1.149 384 P CA 0.984 64.050 63.100 -0.055 0.000 0.817 384 P CB -0.194 31.484 31.700 -0.038 0.000 0.785 385 I N -1.049 119.493 120.570 -0.047 0.000 2.252 385 I HA -0.204 3.971 4.170 0.009 0.000 0.245 385 I C 2.284 178.375 176.117 -0.043 0.000 1.102 385 I CA 0.917 62.196 61.300 -0.035 0.000 1.385 385 I CB -0.722 37.258 38.000 -0.033 0.000 1.064 385 I HN -0.135 nan 8.210 nan 0.000 0.414 386 L N 0.445 121.624 121.223 -0.074 0.000 2.083 386 L HA -0.228 4.118 4.340 0.009 0.000 0.209 386 L C 2.037 178.861 176.870 -0.077 0.000 1.083 386 L CA 1.818 56.604 54.840 -0.091 0.000 0.752 386 L CB -1.030 40.944 42.059 -0.141 0.000 0.899 386 L HN 0.236 nan 8.230 nan 0.000 0.433 387 D N -0.610 119.748 120.400 -0.071 0.000 2.117 387 D HA -0.164 4.481 4.640 0.009 0.000 0.198 387 D C 2.082 178.368 176.300 -0.023 0.000 0.982 387 D CA 0.990 54.958 54.000 -0.054 0.000 0.828 387 D CB 0.101 40.870 40.800 -0.051 0.000 0.967 387 D HN 0.451 nan 8.370 nan 0.000 0.464 388 E N 0.234 120.428 120.200 -0.010 0.000 2.051 388 E HA -0.123 4.233 4.350 0.009 0.000 0.192 388 E C 2.203 178.836 176.600 0.056 0.000 0.991 388 E CA 0.394 56.804 56.400 0.017 0.000 0.799 388 E CB 0.105 29.817 29.700 0.019 0.000 0.748 388 E HN 0.196 nan 8.360 nan 0.000 0.449 389 I N 1.338 121.944 120.570 0.059 0.000 2.163 389 I HA -0.244 3.932 4.170 0.009 0.000 0.243 389 I C 2.557 178.747 176.117 0.122 0.000 1.085 389 I CA 1.190 62.561 61.300 0.119 0.000 1.347 389 I CB -1.479 36.504 38.000 -0.028 0.000 1.044 389 I HN 0.020 nan 8.210 nan 0.000 0.408 390 A N 0.599 123.436 122.820 0.028 0.000 1.948 390 A HA -0.238 4.088 4.320 0.009 0.000 0.220 390 A C 1.977 179.582 177.584 0.034 0.000 1.177 390 A CA 2.210 54.254 52.037 0.011 0.000 0.636 390 A CB -0.597 18.380 19.000 -0.038 0.000 0.815 390 A HN 0.389 nan 8.150 nan 0.000 0.449 391 D N -0.657 119.763 120.400 0.032 0.000 2.120 391 D HA -0.053 4.593 4.640 0.009 0.000 0.202 391 D C 1.981 178.299 176.300 0.030 0.000 0.972 391 D CA 1.342 55.354 54.000 0.021 0.000 0.837 391 D CB -0.440 40.365 40.800 0.008 0.000 0.989 391 D HN 0.626 nan 8.370 nan 0.000 0.469 392 E N -0.677 119.559 120.200 0.060 0.000 2.150 392 E HA -0.125 4.231 4.350 0.009 0.000 0.193 392 E C 0.750 177.304 176.600 -0.076 0.000 0.985 392 E CA 0.617 57.020 56.400 0.004 0.000 0.814 392 E CB 0.020 29.740 29.700 0.033 0.000 0.752 392 E HN 0.352 nan 8.360 nan 0.000 0.466 393 Y N 0.891 121.178 120.300 -0.023 0.000 2.583 393 Y HA 0.129 4.685 4.550 0.009 0.000 0.294 393 Y C 0.453 176.337 175.900 -0.027 0.000 1.170 393 Y CA -0.242 57.844 58.100 -0.023 0.000 1.265 393 Y CB 0.109 38.556 38.460 -0.021 0.000 1.119 393 Y HN -0.054 nan 8.280 nan 0.000 0.522 394 Q N 0.360 120.197 119.800 0.062 0.000 2.274 394 Q HA 0.283 4.628 4.340 0.009 0.000 0.280 394 Q C 1.193 177.199 176.000 0.010 0.000 1.047 394 Q CA 1.242 57.061 55.803 0.027 0.000 0.907 394 Q CB 0.280 29.021 28.738 0.004 0.000 1.171 394 Q HN 0.735 nan 8.270 nan 0.000 0.381 395 G N 3.768 112.575 108.800 0.011 0.000 2.217 395 G HA2 -0.276 3.690 3.960 0.009 0.000 0.246 395 G HA3 -0.276 3.690 3.960 0.009 0.000 0.246 395 G C 0.559 175.466 174.900 0.011 0.000 0.990 395 G CA 0.468 45.569 45.100 0.002 0.000 0.627 395 G HN 0.672 nan 8.290 nan 0.000 0.522 396 K N -1.343 119.080 120.400 0.038 0.000 2.464 396 K HA 0.596 4.922 4.320 0.009 0.000 0.206 396 K C -0.063 176.580 176.600 0.072 0.000 1.186 396 K CA 0.234 56.556 56.287 0.059 0.000 0.990 396 K CB 1.270 33.824 32.500 0.089 0.000 1.003 396 K HN 0.378 nan 8.250 nan 0.000 0.562 397 L N 0.522 121.788 121.223 0.071 0.000 2.545 397 L HA 0.329 4.675 4.340 0.009 0.000 0.258 397 L C -1.842 175.032 176.870 0.006 0.000 0.942 397 L CA -0.116 54.746 54.840 0.037 0.000 0.855 397 L CB 2.483 44.564 42.059 0.037 0.000 1.374 397 L HN -0.134 nan 8.230 nan 0.000 0.411 398 T N 3.371 117.909 114.554 -0.027 0.000 2.779 398 T HA 0.613 4.968 4.350 0.009 0.000 0.280 398 T C -0.612 174.042 174.700 -0.077 0.000 0.987 398 T CA -0.410 61.657 62.100 -0.054 0.000 0.966 398 T CB 1.437 70.262 68.868 -0.071 0.000 0.933 398 T HN 0.370 nan 8.240 nan 0.000 0.442 399 V N 2.983 122.843 119.914 -0.091 0.000 2.432 399 V HA 0.722 4.848 4.120 0.009 0.000 0.275 399 V C 0.284 176.283 176.094 -0.160 0.000 1.043 399 V CA -0.568 61.661 62.300 -0.117 0.000 0.925 399 V CB 0.794 32.547 31.823 -0.117 0.000 0.985 399 V HN 1.088 nan 8.190 nan 0.000 0.466 400 A N 5.466 128.185 122.820 -0.169 0.000 2.414 400 A HA 0.821 5.147 4.320 0.009 0.000 0.306 400 A C -0.649 176.826 177.584 -0.182 0.000 1.054 400 A CA -0.886 51.033 52.037 -0.197 0.000 0.724 400 A CB 1.490 20.370 19.000 -0.200 0.000 1.267 400 A HN 0.761 nan 8.150 nan 0.000 0.418 401 K N 0.866 121.176 120.400 -0.150 0.000 2.292 401 K HA 0.603 4.928 4.320 0.009 0.000 0.257 401 K C -1.572 175.148 176.600 0.199 0.000 0.940 401 K CA -0.521 55.767 56.287 0.000 0.000 0.811 401 K CB 2.351 34.816 32.500 -0.060 0.000 1.120 401 K HN 0.519 nan 8.250 nan 0.000 0.428 402 L N 3.331 124.685 121.223 0.220 0.000 2.316 402 L HA 0.308 4.654 4.340 0.009 0.000 0.280 402 L C -0.726 176.230 176.870 0.144 0.000 1.006 402 L CA -0.462 54.489 54.840 0.185 0.000 0.836 402 L CB 1.100 43.190 42.059 0.051 0.000 1.221 402 L HN 0.551 nan 8.230 nan 0.000 0.418 403 N N 5.029 123.697 118.700 -0.052 0.000 2.431 403 N HA 0.042 4.788 4.740 0.009 0.000 0.265 403 N C 1.166 176.539 175.510 -0.228 0.000 1.184 403 N CA 0.046 52.770 53.050 -0.543 0.000 0.943 403 N CB 0.860 38.965 38.487 -0.637 0.000 1.080 403 N HN 0.844 nan 8.380 nan 0.000 0.477 404 I N 0.435 120.893 120.570 -0.187 0.000 2.928 404 I HA -0.009 4.167 4.170 0.009 0.000 0.266 404 I C 0.813 176.924 176.117 -0.011 0.000 1.234 404 I CA 0.580 61.870 61.300 -0.018 0.000 1.483 404 I CB 0.078 38.112 38.000 0.057 0.000 1.097 404 I HN 0.198 nan 8.210 nan 0.000 0.455 405 D N 1.547 121.917 120.400 -0.050 0.000 2.103 405 D HA -0.145 4.501 4.640 0.009 0.000 0.199 405 D C 2.196 178.488 176.300 -0.013 0.000 0.978 405 D CA 1.431 55.440 54.000 0.014 0.000 0.829 405 D CB -0.166 40.665 40.800 0.052 0.000 0.981 405 D HN 0.540 nan 8.370 nan 0.000 0.464 406 Q N -0.165 119.601 119.800 -0.056 0.000 2.311 406 Q HA 0.020 4.366 4.340 0.009 0.000 0.203 406 Q C -0.095 175.899 176.000 -0.010 0.000 0.954 406 Q CA 0.584 56.366 55.803 -0.035 0.000 0.885 406 Q CB 0.166 28.871 28.738 -0.055 0.000 0.963 406 Q HN 0.185 nan 8.270 nan 0.000 0.471 407 N N 0.544 119.240 118.700 -0.006 0.000 2.762 407 N HA 0.116 4.862 4.740 0.009 0.000 0.252 407 N C -2.381 173.145 175.510 0.027 0.000 1.269 407 N CA -0.945 52.117 53.050 0.021 0.000 0.799 407 N CB 1.511 40.025 38.487 0.044 0.000 1.173 407 N HN -0.026 nan 8.380 nan 0.000 0.516 408 P HA 0.043 nan 4.420 nan 0.000 0.241 408 P C 1.147 178.455 177.300 0.012 0.000 1.191 408 P CA 0.467 63.578 63.100 0.019 0.000 0.771 408 P CB 0.446 32.155 31.700 0.014 0.000 0.929 409 G N 0.171 108.978 108.800 0.011 0.000 2.396 409 G HA2 -0.120 3.845 3.960 0.009 0.000 0.214 409 G HA3 -0.120 3.845 3.960 0.009 0.000 0.214 409 G C 1.379 176.268 174.900 -0.017 0.000 1.166 409 G CA 0.931 46.030 45.100 -0.002 0.000 0.793 409 G HN 0.173 nan 8.290 nan 0.000 0.533 410 T N 1.544 116.084 114.554 -0.022 0.000 2.852 410 T HA 0.202 4.557 4.350 0.009 0.000 0.256 410 T C 2.850 177.554 174.700 0.006 0.000 1.038 410 T CA 1.094 63.153 62.100 -0.068 0.000 1.141 410 T CB -0.341 68.364 68.868 -0.271 0.000 0.869 410 T HN 0.301 nan 8.240 nan 0.000 0.439 411 A N 2.429 125.245 122.820 -0.007 0.000 1.917 411 A HA -0.065 4.261 4.320 0.009 0.000 0.219 411 A C 0.060 177.571 177.584 -0.122 0.000 1.182 411 A CA 1.495 53.416 52.037 -0.192 0.000 0.633 411 A CB -1.672 17.188 19.000 -0.234 0.000 0.819 411 A HN 0.378 nan 8.150 nan 0.000 0.448 412 P HA -0.129 nan 4.420 nan 0.000 0.220 412 P C 0.968 178.223 177.300 -0.075 0.000 1.148 412 P CA 1.336 64.399 63.100 -0.062 0.000 0.803 412 P CB -0.073 31.601 31.700 -0.044 0.000 0.782 413 K N -1.935 118.407 120.400 -0.097 0.000 2.362 413 K HA -0.078 4.248 4.320 0.009 0.000 0.200 413 K C 0.923 177.312 176.600 -0.351 0.000 1.046 413 K CA 1.052 57.212 56.287 -0.212 0.000 0.952 413 K CB -0.263 32.079 32.500 -0.263 0.000 0.753 413 K HN 0.300 nan 8.250 nan 0.000 0.466 414 Y N -0.295 119.955 120.300 -0.082 0.000 2.507 414 Y HA 0.196 4.752 4.550 0.009 0.000 0.254 414 Y C 1.071 176.912 175.900 -0.099 0.000 1.171 414 Y CA -0.114 57.949 58.100 -0.061 0.000 1.238 414 Y CB 1.139 39.571 38.460 -0.047 0.000 1.148 414 Y HN 0.128 nan 8.280 nan 0.000 0.525 415 G N 1.382 110.175 108.800 -0.011 0.000 2.273 415 G HA2 -0.325 3.641 3.960 0.009 0.000 0.280 415 G HA3 -0.325 3.641 3.960 0.009 0.000 0.280 415 G C -0.149 174.717 174.900 -0.056 0.000 1.047 415 G CA -0.054 45.028 45.100 -0.030 0.000 0.869 415 G HN 0.253 nan 8.290 nan 0.000 0.502 416 I N -0.465 120.033 120.570 -0.121 0.000 2.588 416 I HA 0.366 4.541 4.170 0.009 0.000 0.283 416 I C 1.483 177.547 176.117 -0.088 0.000 1.119 416 I CA 0.253 61.451 61.300 -0.170 0.000 1.419 416 I CB 0.894 38.653 38.000 -0.402 0.000 1.394 416 I HN 0.311 nan 8.210 nan 0.000 0.562 417 R N 3.304 123.774 120.500 -0.050 0.000 1.963 417 R HA 0.391 4.737 4.340 0.009 0.000 0.144 417 R C 0.714 177.024 176.300 0.017 0.000 2.032 417 R CA -0.169 55.924 56.100 -0.012 0.000 1.626 417 R CB -0.711 29.586 30.300 -0.005 0.000 1.334 417 R HN 0.710 nan 8.270 nan 0.000 0.480 418 G N 1.657 110.473 108.800 0.025 0.000 2.572 418 G HA2 0.494 4.459 3.960 0.009 0.000 0.261 418 G HA3 0.494 4.459 3.960 0.009 0.000 0.261 418 G C -0.204 174.729 174.900 0.054 0.000 1.197 418 G CA -0.505 44.627 45.100 0.053 0.000 0.870 418 G HN 0.356 nan 8.290 nan 0.000 0.548 419 I N -1.462 119.152 120.570 0.072 0.000 2.730 419 I HA 0.600 4.776 4.170 0.009 0.000 0.298 419 I C -2.518 173.627 176.117 0.047 0.000 1.089 419 I CA -2.831 58.508 61.300 0.064 0.000 1.041 419 I CB 2.646 40.670 38.000 0.041 0.000 1.235 419 I HN 0.275 nan 8.210 nan 0.000 0.423 420 P HA 0.258 nan 4.420 nan 0.000 0.276 420 P C -0.667 176.684 177.300 0.085 0.000 1.244 420 P CA -0.063 63.091 63.100 0.090 0.000 0.801 420 P CB 1.430 33.170 31.700 0.066 0.000 1.006 421 T N -0.179 114.470 114.554 0.158 0.000 2.916 421 T HA 0.558 4.914 4.350 0.009 0.000 0.298 421 T C -0.790 174.049 174.700 0.231 0.000 1.031 421 T CA -0.802 61.378 62.100 0.133 0.000 0.993 421 T CB 0.331 69.250 68.868 0.085 0.000 1.045 421 T HN 0.155 nan 8.240 nan 0.000 0.454 422 L N 4.363 125.642 121.223 0.094 0.000 2.275 422 L HA 0.552 4.898 4.340 0.009 0.000 0.288 422 L C -0.178 176.794 176.870 0.169 0.000 1.046 422 L CA -0.959 53.945 54.840 0.107 0.000 0.805 422 L CB 1.157 43.205 42.059 -0.017 0.000 1.193 422 L HN 0.468 nan 8.230 nan 0.000 0.426 423 L N 4.558 125.933 121.223 0.254 0.000 2.307 423 L HA 0.458 4.803 4.340 0.009 0.000 0.284 423 L C -0.516 176.433 176.870 0.131 0.000 1.023 423 L CA -0.731 54.203 54.840 0.157 0.000 0.810 423 L CB 2.127 44.288 42.059 0.170 0.000 1.231 423 L HN 0.438 nan 8.230 nan 0.000 0.423 424 L N 3.659 124.898 121.223 0.026 0.000 2.272 424 L HA 0.509 4.855 4.340 0.009 0.000 0.289 424 L C -0.978 175.808 176.870 -0.140 0.000 1.032 424 L CA 0.283 55.134 54.840 0.018 0.000 0.810 424 L CB 0.836 42.873 42.059 -0.036 0.000 1.205 424 L HN 0.201 nan 8.230 nan 0.000 0.422 425 F N 4.101 124.040 119.950 -0.018 0.000 2.443 425 F HA 0.583 5.116 4.527 0.009 0.000 0.335 425 F C 0.031 175.811 175.800 -0.032 0.000 1.104 425 F CA -0.607 57.383 58.000 -0.017 0.000 1.013 425 F CB 1.623 40.596 39.000 -0.045 0.000 1.136 425 F HN 0.293 nan 8.300 nan 0.000 0.470 426 K N 2.554 123.040 120.400 0.143 0.000 2.507 426 K HA 0.298 4.624 4.320 0.009 0.000 0.252 426 K C -0.824 175.832 176.600 0.093 0.000 0.943 426 K CA -1.001 55.336 56.287 0.082 0.000 0.808 426 K CB 1.356 33.873 32.500 0.028 0.000 1.142 426 K HN 0.525 nan 8.250 nan 0.000 0.426 427 N N 1.968 120.712 118.700 0.074 0.000 2.714 427 N HA -0.223 4.523 4.740 0.009 0.000 0.252 427 N C 0.614 176.182 175.510 0.098 0.000 1.014 427 N CA 1.523 54.610 53.050 0.063 0.000 0.735 427 N CB -1.026 37.486 38.487 0.042 0.000 0.924 427 N HN 1.167 nan 8.380 nan 0.000 0.540 428 G N -1.021 107.870 108.800 0.151 0.000 2.189 428 G HA2 -0.335 3.631 3.960 0.009 0.000 0.267 428 G HA3 -0.335 3.631 3.960 0.009 0.000 0.267 428 G C -0.137 174.926 174.900 0.273 0.000 0.975 428 G CA 0.799 46.026 45.100 0.213 0.000 0.644 428 G HN 0.594 nan 8.290 nan 0.000 0.537 429 E N -0.347 119.982 120.200 0.214 0.000 2.179 429 E HA 0.483 4.838 4.350 0.009 0.000 0.275 429 E C 0.048 176.671 176.600 0.040 0.000 0.945 429 E CA -0.906 55.575 56.400 0.135 0.000 0.792 429 E CB 2.228 31.968 29.700 0.068 0.000 1.125 429 E HN 0.067 nan 8.360 nan 0.000 0.397 430 V N 3.413 123.282 119.914 -0.075 0.000 2.381 430 V HA 0.021 4.147 4.120 0.009 0.000 0.257 430 V C 1.017 177.015 176.094 -0.160 0.000 1.057 430 V CA 0.375 62.483 62.300 -0.320 0.000 1.013 430 V CB 0.240 31.913 31.823 -0.251 0.000 1.069 430 V HN 0.874 nan 8.190 nan 0.000 0.484 431 A N 4.298 127.021 122.820 -0.161 0.000 1.929 431 A HA 0.556 4.881 4.320 0.009 0.000 0.216 431 A C 1.148 178.673 177.584 -0.098 0.000 1.176 431 A CA 1.291 53.265 52.037 -0.104 0.000 0.628 431 A CB 0.071 19.008 19.000 -0.105 0.000 0.816 431 A HN 1.214 nan 8.150 nan 0.000 0.444 432 A N -2.208 120.558 122.820 -0.090 0.000 2.601 432 A HA 0.627 4.953 4.320 0.009 0.000 0.291 432 A C -0.407 177.282 177.584 0.174 0.000 1.075 432 A CA 0.190 52.242 52.037 0.024 0.000 0.671 432 A CB 0.369 19.310 19.000 -0.098 0.000 1.277 432 A HN 1.016 nan 8.150 nan 0.000 0.417 433 T N -1.150 113.569 114.554 0.275 0.000 2.909 433 T HA 0.778 5.134 4.350 0.009 0.000 0.299 433 T C -0.989 173.743 174.700 0.052 0.000 1.073 433 T CA -0.688 61.522 62.100 0.184 0.000 0.999 433 T CB 1.869 70.781 68.868 0.072 0.000 1.098 433 T HN 1.053 nan 8.240 nan 0.000 0.477 434 K N 1.813 122.111 120.400 -0.169 0.000 2.565 434 K HA 0.630 4.956 4.320 0.009 0.000 0.249 434 K C -1.822 174.669 176.600 -0.181 0.000 0.958 434 K CA -0.709 55.353 56.287 -0.374 0.000 0.806 434 K CB 1.985 33.914 32.500 -0.951 0.000 1.194 434 K HN 0.602 nan 8.250 nan 0.000 0.434 435 V N 4.430 124.273 119.914 -0.119 0.000 2.370 435 V HA 0.813 4.939 4.120 0.009 0.000 0.279 435 V C 0.401 176.459 176.094 -0.060 0.000 1.029 435 V CA 0.780 63.045 62.300 -0.058 0.000 0.870 435 V CB 0.467 32.271 31.823 -0.031 0.000 0.984 435 V HN 1.023 nan 8.190 nan 0.000 0.451 436 G N 4.512 113.290 108.800 -0.037 0.000 2.712 436 G HA2 0.272 4.238 3.960 0.009 0.000 0.683 436 G HA3 0.272 4.238 3.960 0.009 0.000 0.683 436 G C -0.084 174.789 174.900 -0.046 0.000 1.320 436 G CA -0.363 44.721 45.100 -0.028 0.000 0.847 436 G HN 1.485 nan 8.290 nan 0.000 0.553 437 A N -0.308 122.494 122.820 -0.029 0.000 2.406 437 A HA 0.853 5.179 4.320 0.009 0.000 0.243 437 A C 0.687 178.242 177.584 -0.047 0.000 1.082 437 A CA 1.053 53.069 52.037 -0.035 0.000 0.786 437 A CB 0.192 19.181 19.000 -0.017 0.000 1.029 437 A HN 2.412 nan 8.150 nan 0.000 0.495 438 L N -1.019 120.174 121.223 -0.049 0.000 2.794 438 L HA 0.678 5.023 4.340 0.009 0.000 0.261 438 L C -0.172 176.679 176.870 -0.032 0.000 0.989 438 L CA -0.565 54.246 54.840 -0.047 0.000 0.900 438 L CB 1.357 43.371 42.059 -0.075 0.000 1.473 438 L HN 0.849 nan 8.230 nan 0.000 0.414 439 S N 0.313 116.001 115.700 -0.019 0.000 2.596 439 S HA 0.184 4.660 4.470 0.009 0.000 0.260 439 S C 0.834 175.433 174.600 -0.002 0.000 1.336 439 S CA 0.164 58.359 58.200 -0.008 0.000 0.993 439 S CB 1.215 64.415 63.200 0.001 0.000 0.923 439 S HN 0.966 nan 8.310 nan 0.000 0.567 440 K N 0.863 121.267 120.400 0.006 0.000 2.057 440 K HA -0.094 4.231 4.320 0.009 0.000 0.207 440 K C 2.132 178.754 176.600 0.037 0.000 1.049 440 K CA 1.494 57.793 56.287 0.019 0.000 0.931 440 K CB -1.242 31.271 32.500 0.023 0.000 0.714 440 K HN 0.837 nan 8.250 nan 0.000 0.440 441 G N 0.771 109.591 108.800 0.033 0.000 2.418 441 G HA2 -0.268 3.697 3.960 0.009 0.000 0.217 441 G HA3 -0.268 3.697 3.960 0.009 0.000 0.217 441 G C 1.349 176.278 174.900 0.049 0.000 1.158 441 G CA 0.552 45.677 45.100 0.042 0.000 0.771 441 G HN 0.415 nan 8.290 nan 0.000 0.545 442 Q N -0.739 119.082 119.800 0.035 0.000 2.079 442 Q HA -0.013 4.332 4.340 0.009 0.000 0.200 442 Q C 2.482 178.521 176.000 0.066 0.000 0.974 442 Q CA 0.993 56.819 55.803 0.039 0.000 0.840 442 Q CB -0.236 28.506 28.738 0.007 0.000 0.898 442 Q HN 0.423 nan 8.270 nan 0.000 0.430 443 L N 1.220 122.469 121.223 0.043 0.000 2.056 443 L HA -0.157 4.189 4.340 0.009 0.000 0.207 443 L C 1.777 178.705 176.870 0.096 0.000 1.078 443 L CA 1.854 56.732 54.840 0.063 0.000 0.749 443 L CB -0.221 41.839 42.059 0.001 0.000 0.901 443 L HN -0.037 nan 8.230 nan 0.000 0.433 444 K N -0.458 119.991 120.400 0.081 0.000 2.097 444 K HA -0.219 4.107 4.320 0.009 0.000 0.206 444 K C 2.058 178.733 176.600 0.124 0.000 1.049 444 K CA 1.629 57.991 56.287 0.124 0.000 0.933 444 K CB -0.191 32.417 32.500 0.180 0.000 0.717 444 K HN 0.530 nan 8.250 nan 0.000 0.442 445 E N 0.466 120.733 120.200 0.111 0.000 2.106 445 E HA -0.208 4.148 4.350 0.009 0.000 0.192 445 E C 1.840 178.505 176.600 0.108 0.000 0.984 445 E CA 0.854 57.312 56.400 0.096 0.000 0.806 445 E CB -0.107 29.643 29.700 0.084 0.000 0.750 445 E HN 0.324 nan 8.360 nan 0.000 0.458 446 F N 0.653 120.592 119.950 -0.017 0.000 2.134 446 F HA -0.194 4.339 4.527 0.010 0.000 0.299 446 F C 1.780 177.553 175.800 -0.045 0.000 1.097 446 F CA 0.834 58.815 58.000 -0.031 0.000 1.264 446 F CB 0.036 39.011 39.000 -0.042 0.000 1.001 446 F HN 0.073 nan 8.300 nan 0.000 0.479 447 L N 0.635 121.774 121.223 -0.140 0.000 2.023 447 L HA -0.173 4.173 4.340 0.009 0.000 0.205 447 L C 2.117 178.904 176.870 -0.138 0.000 1.073 447 L CA 1.654 56.337 54.840 -0.261 0.000 0.745 447 L CB -1.440 40.414 42.059 -0.342 0.000 0.900 447 L HN 0.091 nan 8.230 nan 0.000 0.435 448 D N -0.271 120.131 120.400 0.003 0.000 2.123 448 D HA -0.156 4.490 4.640 0.009 0.000 0.196 448 D C 2.182 178.468 176.300 -0.024 0.000 0.992 448 D CA 1.500 55.529 54.000 0.047 0.000 0.833 448 D CB -0.061 40.791 40.800 0.086 0.000 0.954 448 D HN 0.309 nan 8.370 nan 0.000 0.455 449 A N 0.652 123.437 122.820 -0.058 0.000 1.969 449 A HA -0.120 4.205 4.320 0.009 0.000 0.218 449 A C 1.878 179.389 177.584 -0.121 0.000 1.169 449 A CA 1.104 53.098 52.037 -0.072 0.000 0.635 449 A CB -0.158 18.809 19.000 -0.054 0.000 0.810 449 A HN 0.133 nan 8.150 nan 0.000 0.445 450 N N -0.529 118.042 118.700 -0.214 0.000 2.325 450 N HA 0.152 4.898 4.740 0.009 0.000 0.182 450 N C 1.338 176.745 175.510 -0.171 0.000 1.088 450 N CA 0.244 53.147 53.050 -0.246 0.000 0.879 450 N CB 0.153 38.364 38.487 -0.460 0.000 0.983 450 N HN 0.427 nan 8.380 nan 0.000 0.471 451 L N 0.911 122.059 121.223 -0.125 0.000 2.313 451 L HA 0.054 4.399 4.340 0.009 0.000 0.214 451 L C 1.357 178.201 176.870 -0.043 0.000 1.119 451 L CA 0.386 55.188 54.840 -0.063 0.000 0.809 451 L CB -0.445 41.608 42.059 -0.010 0.000 0.933 451 L HN 0.043 nan 8.230 nan 0.000 0.449 452 A N 0.157 122.949 122.820 -0.047 0.000 5.585 452 A HA -0.274 4.052 4.320 0.009 0.000 0.295 452 A C 1.209 178.775 177.584 -0.029 0.000 1.985 452 A CA 0.974 52.986 52.037 -0.042 0.000 0.716 452 A CB -1.960 17.010 19.000 -0.051 0.000 1.237 452 A HN 0.351 nan 8.150 nan 0.000 0.371 453 G N -1.038 107.746 108.800 -0.028 0.000 2.620 453 G HA2 0.446 4.411 3.960 0.009 0.000 0.200 453 G HA3 0.446 4.411 3.960 0.009 0.000 0.200 453 G C 0.976 175.859 174.900 -0.029 0.000 1.710 453 G CA 1.694 46.775 45.100 -0.031 0.000 0.919 453 G HN 2.465 nan 8.290 nan 0.000 0.455 454 S N 0.212 115.896 115.700 -0.026 0.000 2.565 454 S HA 0.526 5.002 4.470 0.009 0.000 0.276 454 S C 1.193 175.778 174.600 -0.024 0.000 1.326 454 S CA 0.310 58.494 58.200 -0.026 0.000 1.045 454 S CB 1.728 64.913 63.200 -0.025 0.000 0.918 454 S HN 0.910 nan 8.310 nan 0.000 0.505 455 A N 3.453 126.260 122.820 -0.022 0.000 2.066 455 A HA 0.288 4.614 4.320 0.009 0.000 0.218 455 A C 0.856 178.430 177.584 -0.017 0.000 1.157 455 A CA 0.659 52.685 52.037 -0.019 0.000 0.670 455 A CB -0.339 18.652 19.000 -0.016 0.000 0.804 455 A HN 0.906 nan 8.150 nan 0.000 0.453 456 M N -0.046 119.544 119.600 -0.017 0.000 2.413 456 M HA 0.255 4.741 4.480 0.009 0.000 0.287 456 M C -1.910 174.382 176.300 -0.013 0.000 1.186 456 M CA -0.554 54.738 55.300 -0.013 0.000 0.927 456 M CB 1.717 34.314 32.600 -0.006 0.000 1.715 456 M HN 0.003 nan 8.290 nan 0.000 0.478 457 E N 2.528 122.718 120.200 -0.016 0.000 2.180 457 E HA 0.194 4.550 4.350 0.009 0.000 0.283 457 E C -0.525 176.077 176.600 0.003 0.000 1.061 457 E CA 0.013 56.405 56.400 -0.013 0.000 0.861 457 E CB 1.541 31.219 29.700 -0.036 0.000 1.056 457 E HN 0.589 nan 8.360 nan 0.000 0.407 458 S N 1.523 117.232 115.700 0.015 0.000 2.603 458 S HA 0.088 4.564 4.470 0.009 0.000 0.268 458 S C 1.346 175.969 174.600 0.040 0.000 1.317 458 S CA -0.069 58.149 58.200 0.030 0.000 1.012 458 S CB 0.629 63.852 63.200 0.039 0.000 0.926 458 S HN 0.573 nan 8.310 nan 0.000 0.539 459 T N 0.473 115.056 114.554 0.048 0.000 3.081 459 T HA 0.184 4.540 4.350 0.009 0.000 0.255 459 T C 0.309 175.064 174.700 0.092 0.000 1.113 459 T CA -0.017 62.134 62.100 0.085 0.000 1.082 459 T CB -0.216 68.705 68.868 0.089 0.000 0.939 459 T HN 0.278 nan 8.240 nan 0.000 0.506 460 V N 2.852 122.762 119.914 -0.006 0.000 2.383 460 V HA 0.477 4.603 4.120 0.009 0.000 0.275 460 V C -0.074 176.042 176.094 0.037 0.000 1.036 460 V CA -0.823 61.406 62.300 -0.119 0.000 0.889 460 V CB 1.172 32.771 31.823 -0.373 0.000 0.985 460 V HN 0.548 nan 8.190 nan 0.000 0.459 461 M N 6.081 125.718 119.600 0.063 0.000 2.268 461 M HA 0.633 5.119 4.480 0.009 0.000 0.344 461 M C -1.261 175.020 176.300 -0.032 0.000 1.106 461 M CA -0.439 54.900 55.300 0.065 0.000 1.010 461 M CB 1.741 34.428 32.600 0.144 0.000 1.649 461 M HN 0.518 nan 8.290 nan 0.000 0.443 462 V N 7.170 127.040 119.914 -0.073 0.000 2.435 462 V HA 0.487 4.613 4.120 0.009 0.000 0.290 462 V C -0.881 175.086 176.094 -0.213 0.000 1.030 462 V CA -0.627 61.493 62.300 -0.300 0.000 0.881 462 V CB 1.616 33.199 31.823 -0.401 0.000 0.983 462 V HN 0.884 nan 8.190 nan 0.000 0.445 463 L N 8.198 129.270 121.223 -0.252 0.000 2.265 463 L HA 0.615 4.961 4.340 0.009 0.000 0.289 463 L C 0.264 177.030 176.870 -0.174 0.000 1.033 463 L CA -0.331 54.407 54.840 -0.170 0.000 0.814 463 L CB 1.097 43.064 42.059 -0.152 0.000 1.203 463 L HN 0.577 nan 8.230 nan 0.000 0.423 464 R N 2.231 122.657 120.500 -0.123 0.000 2.604 464 R HA 0.325 4.671 4.340 0.009 0.000 0.287 464 R C 0.415 176.667 176.300 -0.079 0.000 0.970 464 R CA -0.878 55.162 56.100 -0.100 0.000 0.946 464 R CB 1.003 31.258 30.300 -0.075 0.000 1.127 464 R HN 0.603 nan 8.270 nan 0.000 0.473 465 N N 0.588 119.248 118.700 -0.066 0.000 2.828 465 N HA -0.232 4.513 4.740 0.009 0.000 0.248 465 N C 0.364 175.849 175.510 -0.043 0.000 1.044 465 N CA 1.321 54.335 53.050 -0.059 0.000 0.851 465 N CB -0.631 37.805 38.487 -0.085 0.000 1.136 465 N HN 0.809 nan 8.380 nan 0.000 0.572 466 M N -0.907 118.665 119.600 -0.047 0.000 2.193 466 M HA 0.054 4.539 4.480 0.009 0.000 0.265 466 M C -0.153 176.137 176.300 -0.016 0.000 1.071 466 M CA 1.187 56.466 55.300 -0.036 0.000 1.140 466 M CB 0.364 32.901 32.600 -0.106 0.000 1.369 466 M HN 0.014 nan 8.290 nan 0.000 0.423 467 V N 0.252 120.151 119.914 -0.025 0.000 2.925 467 V HA 0.338 4.464 4.120 0.009 0.000 0.311 467 V C -1.218 174.870 176.094 -0.010 0.000 1.104 467 V CA -1.376 60.917 62.300 -0.012 0.000 0.954 467 V CB 1.791 33.601 31.823 -0.022 0.000 1.022 467 V HN 0.018 nan 8.190 nan 0.000 0.427 468 D N 3.640 124.040 120.400 -0.000 0.000 2.341 468 D HA 0.301 4.947 4.640 0.009 0.000 0.245 468 D C -1.608 174.687 176.300 -0.009 0.000 1.106 468 D CA -1.682 52.317 54.000 -0.003 0.000 0.905 468 D CB 1.860 42.664 40.800 0.005 0.000 1.202 468 D HN 0.251 nan 8.370 nan 0.000 0.426 469 P HA -0.125 nan 4.420 nan 0.000 0.218 469 P C 1.068 178.360 177.300 -0.013 0.000 1.148 469 P CA 1.830 64.918 63.100 -0.019 0.000 0.822 469 P CB 0.178 31.863 31.700 -0.027 0.000 0.784 470 K N -0.019 120.377 120.400 -0.007 0.000 2.283 470 K HA -0.127 4.198 4.320 0.009 0.000 0.202 470 K C 1.492 178.092 176.600 -0.001 0.000 1.048 470 K CA 1.732 58.017 56.287 -0.003 0.000 0.948 470 K CB -1.515 30.985 32.500 0.000 0.000 0.742 470 K HN 0.196 nan 8.250 nan 0.000 0.458 471 D N -0.276 120.125 120.400 0.000 0.000 2.333 471 D HA 0.132 4.778 4.640 0.009 0.000 0.208 471 D C 0.402 176.702 176.300 -0.000 0.000 0.984 471 D CA -0.108 53.894 54.000 0.003 0.000 0.873 471 D CB -0.089 40.716 40.800 0.008 0.000 0.935 471 D HN 0.527 nan 8.370 nan 0.000 0.521 472 I N 2.681 123.248 120.570 -0.004 0.000 2.668 472 I HA -0.035 4.140 4.170 0.009 0.000 0.285 472 I C 0.407 176.522 176.117 -0.003 0.000 1.168 472 I CA 0.152 61.449 61.300 -0.005 0.000 1.424 472 I CB 0.286 38.282 38.000 -0.008 0.000 1.377 472 I HN -0.065 nan 8.210 nan 0.000 0.560 473 D N 3.347 123.745 120.400 -0.002 0.000 2.687 473 D HA 0.233 4.879 4.640 0.009 0.000 0.264 473 D C 0.123 176.423 176.300 -0.001 0.000 1.091 473 D CA -0.635 53.364 54.000 -0.001 0.000 1.123 473 D CB 0.494 41.294 40.800 0.000 0.000 1.407 473 D HN 0.277 nan 8.370 nan 0.000 0.591 474 D N -0.655 119.745 120.400 -0.000 0.000 2.264 474 D HA -0.093 4.553 4.640 0.009 0.000 0.208 474 D C 0.539 176.839 176.300 -0.001 0.000 0.966 474 D CA 0.911 54.911 54.000 -0.000 0.000 0.864 474 D CB -0.046 40.754 40.800 -0.000 0.000 0.933 474 D HN 0.388 nan 8.370 nan 0.000 0.499 475 D N 0.072 120.471 120.400 -0.001 0.000 2.348 475 D HA -0.028 4.618 4.640 0.009 0.000 0.211 475 D C 2.129 178.426 176.300 -0.005 0.000 0.998 475 D CA -0.120 53.879 54.000 -0.002 0.000 0.873 475 D CB 0.269 41.069 40.800 -0.001 0.000 0.925 475 D HN 0.131 nan 8.370 nan 0.000 0.524 476 L N 1.710 122.929 121.223 -0.006 0.000 2.012 476 L HA -0.162 4.184 4.340 0.009 0.000 0.210 476 L C 2.186 179.048 176.870 -0.013 0.000 1.073 476 L CA 1.844 56.677 54.840 -0.012 0.000 0.748 476 L CB -0.464 41.588 42.059 -0.011 0.000 0.891 476 L HN -0.073 nan 8.230 nan 0.000 0.431 477 E N -0.886 119.310 120.200 -0.006 0.000 2.049 477 E HA -0.231 4.125 4.350 0.009 0.000 0.198 477 E C 2.092 178.685 176.600 -0.012 0.000 1.007 477 E CA 1.392 57.789 56.400 -0.005 0.000 0.809 477 E CB -0.606 29.096 29.700 0.003 0.000 0.749 477 E HN 0.612 nan 8.360 nan 0.000 0.450 478 G N 0.382 109.176 108.800 -0.009 0.000 2.440 478 G HA2 -0.309 3.657 3.960 0.009 0.000 0.218 478 G HA3 -0.309 3.657 3.960 0.009 0.000 0.218 478 G C 1.311 176.203 174.900 -0.013 0.000 1.154 478 G CA 1.058 46.152 45.100 -0.010 0.000 0.767 478 G HN 0.350 nan 8.290 nan 0.000 0.552 479 E N -0.235 119.957 120.200 -0.014 0.000 2.077 479 E HA -0.080 4.275 4.350 0.009 0.000 0.193 479 E C 2.741 179.327 176.600 -0.023 0.000 0.989 479 E CA 0.993 57.383 56.400 -0.016 0.000 0.800 479 E CB -0.134 29.555 29.700 -0.017 0.000 0.746 479 E HN 0.291 nan 8.360 nan 0.000 0.452 480 V N 1.245 121.140 119.914 -0.031 0.000 2.343 480 V HA -0.277 3.848 4.120 0.009 0.000 0.247 480 V C 2.756 178.835 176.094 -0.026 0.000 1.051 480 V CA 2.158 64.435 62.300 -0.039 0.000 1.036 480 V CB -0.979 30.815 31.823 -0.048 0.000 0.654 480 V HN 0.537 nan 8.190 nan 0.000 0.451 481 T N -1.830 112.705 114.554 -0.031 0.000 2.788 481 T HA -0.220 4.135 4.350 0.009 0.000 0.268 481 T C 1.734 176.424 174.700 -0.016 0.000 1.044 481 T CA 1.685 63.763 62.100 -0.038 0.000 1.139 481 T CB -0.247 68.598 68.868 -0.038 0.000 0.867 481 T HN 0.363 nan 8.240 nan 0.000 0.454 482 E N 1.121 121.314 120.200 -0.012 0.000 2.017 482 E HA -0.063 4.292 4.350 0.009 0.000 0.193 482 E C 2.451 179.046 176.600 -0.008 0.000 0.997 482 E CA 1.139 57.533 56.400 -0.009 0.000 0.804 482 E CB -0.461 29.234 29.700 -0.010 0.000 0.757 482 E HN 0.496 nan 8.360 nan 0.000 0.448 483 E N -0.229 119.972 120.200 0.002 0.000 2.038 483 E HA -0.169 4.186 4.350 0.009 0.000 0.195 483 E C 2.165 178.795 176.600 0.051 0.000 1.000 483 E CA 1.216 57.625 56.400 0.015 0.000 0.803 483 E CB -0.435 29.285 29.700 0.033 0.000 0.750 483 E HN 0.283 nan 8.360 nan 0.000 0.448 484 C N 0.172 119.564 119.300 0.153 0.000 2.437 484 C HA -0.007 4.459 4.460 0.009 0.000 0.283 484 C C 2.444 177.637 174.990 0.339 0.000 1.424 484 C CA 0.465 59.720 59.018 0.394 0.000 1.782 484 C CB -1.352 26.567 27.740 0.298 0.000 1.833 484 C HN 0.498 nan 8.230 nan 0.000 0.532 485 G N 0.541 109.411 108.800 0.116 0.000 2.498 485 G HA2 -0.196 3.770 3.960 0.009 0.000 0.219 485 G HA3 -0.196 3.770 3.960 0.009 0.000 0.219 485 G C 1.655 176.555 174.900 0.001 0.000 1.119 485 G CA 0.408 45.557 45.100 0.081 0.000 0.766 485 G HN 0.614 nan 8.290 nan 0.000 0.552 486 K N -0.682 119.612 120.400 -0.178 0.000 2.362 486 K HA 0.063 4.389 4.320 0.009 0.000 0.200 486 K C 1.275 177.609 176.600 -0.443 0.000 1.046 486 K CA 0.611 56.657 56.287 -0.402 0.000 0.952 486 K CB -0.072 32.007 32.500 -0.702 0.000 0.753 486 K HN 0.434 nan 8.250 nan 0.000 0.466 487 F N -0.645 119.363 119.950 0.097 0.000 2.720 487 F HA 0.293 4.824 4.527 0.006 0.000 0.301 487 F C 1.040 176.845 175.800 0.008 0.000 1.103 487 F CA -0.059 57.953 58.000 0.020 0.000 1.291 487 F CB 1.092 40.061 39.000 -0.052 0.000 1.086 487 F HN -0.016 nan 8.300 nan 0.000 0.592 488 G N -0.237 108.724 108.800 0.268 0.000 2.359 488 G HA2 0.410 4.375 3.960 0.009 0.000 0.293 488 G HA3 0.410 4.375 3.960 0.009 0.000 0.293 488 G C -1.590 173.509 174.900 0.332 0.000 1.300 488 G CA -0.645 44.602 45.100 0.243 0.000 0.888 488 G HN 0.224 nan 8.290 nan 0.000 0.541 489 A N -0.291 122.686 122.820 0.262 0.000 2.438 489 A HA 0.593 4.918 4.320 0.009 0.000 0.280 489 A C 0.729 178.422 177.584 0.182 0.000 1.160 489 A CA 0.451 52.597 52.037 0.181 0.000 0.821 489 A CB 0.208 19.278 19.000 0.118 0.000 1.101 489 A HN 2.265 nan 8.150 nan 0.000 0.515 490 V N 3.257 123.181 119.914 0.016 0.000 2.432 490 V HA 0.273 4.399 4.120 0.009 0.000 0.275 490 V C 0.641 176.666 176.094 -0.116 0.000 1.043 490 V CA -0.372 61.788 62.300 -0.233 0.000 0.925 490 V CB 0.717 32.299 31.823 -0.402 0.000 0.985 490 V HN 0.849 nan 8.190 nan 0.000 0.466 491 N N 4.751 123.387 118.700 -0.105 0.000 2.220 491 N HA 0.157 4.902 4.740 0.009 0.000 0.182 491 N C 0.671 176.167 175.510 -0.023 0.000 1.023 491 N CA 1.010 54.044 53.050 -0.027 0.000 0.856 491 N CB -0.080 38.417 38.487 0.015 0.000 0.997 491 N HN 0.818 nan 8.380 nan 0.000 0.429 492 R N -0.471 120.006 120.500 -0.037 0.000 2.680 492 R HA 0.515 4.861 4.340 0.009 0.000 0.269 492 R C -2.041 174.255 176.300 -0.006 0.000 1.026 492 R CA -0.467 55.639 56.100 0.009 0.000 0.889 492 R CB 1.592 31.943 30.300 0.086 0.000 1.241 492 R HN -0.198 nan 8.270 nan 0.000 0.463 493 V N 4.724 124.647 119.914 0.016 0.000 2.588 493 V HA 0.543 4.669 4.120 0.009 0.000 0.304 493 V C -0.487 175.659 176.094 0.087 0.000 1.042 493 V CA -0.637 61.681 62.300 0.030 0.000 0.877 493 V CB 1.987 33.801 31.823 -0.016 0.000 0.996 493 V HN 0.576 nan 8.190 nan 0.000 0.425 494 I N 5.441 126.111 120.570 0.167 0.000 2.418 494 I HA 0.435 4.611 4.170 0.009 0.000 0.287 494 I C -0.746 175.511 176.117 0.233 0.000 1.008 494 I CA -0.616 60.799 61.300 0.193 0.000 1.104 494 I CB 1.875 39.993 38.000 0.196 0.000 1.264 494 I HN 0.334 nan 8.210 nan 0.000 0.438 495 I N 6.814 127.479 120.570 0.159 0.000 2.281 495 I HA 0.143 4.318 4.170 0.009 0.000 0.293 495 I C -0.489 175.751 176.117 0.206 0.000 1.085 495 I CA -0.330 61.054 61.300 0.140 0.000 1.257 495 I CB -0.405 37.633 38.000 0.063 0.000 1.430 495 I HN 0.453 nan 8.210 nan 0.000 0.489 496 Y N 6.376 126.752 120.300 0.127 0.000 2.330 496 Y HA 0.394 4.950 4.550 0.011 0.000 0.336 496 Y C -0.115 175.833 175.900 0.080 0.000 1.036 496 Y CA -0.577 57.603 58.100 0.134 0.000 1.125 496 Y CB 1.226 39.869 38.460 0.306 0.000 1.194 496 Y HN 0.495 nan 8.280 nan 0.000 0.469 497 Q N 5.081 124.589 119.800 -0.487 0.000 2.348 497 Q HA 0.264 4.610 4.340 0.009 0.000 0.265 497 Q C -1.219 174.407 176.000 -0.624 0.000 0.998 497 Q CA -0.666 54.894 55.803 -0.404 0.000 0.831 497 Q CB 2.008 30.617 28.738 -0.214 0.000 1.251 497 Q HN 0.662 nan 8.270 nan 0.000 0.456 498 E N 2.894 122.865 120.200 -0.381 0.000 2.165 498 E HA 0.183 4.539 4.350 0.009 0.000 0.266 498 E C -1.160 175.379 176.600 -0.101 0.000 0.889 498 E CA -0.575 55.679 56.400 -0.244 0.000 0.756 498 E CB 1.131 30.812 29.700 -0.032 0.000 1.131 498 E HN 0.274 nan 8.360 nan 0.000 0.411 499 K N 3.260 123.614 120.400 -0.077 0.000 2.339 499 K HA 0.058 4.384 4.320 0.009 0.000 0.286 499 K C 0.370 176.968 176.600 -0.004 0.000 1.050 499 K CA -0.157 56.108 56.287 -0.036 0.000 0.956 499 K CB 0.733 33.215 32.500 -0.030 0.000 0.990 499 K HN 0.497 nan 8.250 nan 0.000 0.475 500 Q N 1.965 121.766 119.800 0.001 0.000 2.247 500 Q HA 0.186 4.531 4.340 0.009 0.000 0.205 500 Q C 0.135 176.145 176.000 0.016 0.000 0.896 500 Q CA 0.017 55.828 55.803 0.015 0.000 0.950 500 Q CB 1.126 29.871 28.738 0.013 0.000 1.054 500 Q HN 0.838 nan 8.270 nan 0.000 0.482 501 G N -0.555 108.253 108.800 0.013 0.000 2.356 501 G HA2 0.140 4.105 3.960 0.009 0.000 0.294 501 G HA3 0.140 4.105 3.960 0.009 0.000 0.294 501 G C -0.367 174.539 174.900 0.010 0.000 1.423 501 G CA -0.698 44.410 45.100 0.013 0.000 0.806 501 G HN -0.004 nan 8.290 nan 0.000 0.527 502 E N -0.174 120.032 120.200 0.011 0.000 2.418 502 E HA 0.012 4.367 4.350 0.009 0.000 0.197 502 E C 0.740 177.343 176.600 0.005 0.000 1.026 502 E CA 0.862 57.267 56.400 0.009 0.000 0.862 502 E CB 0.197 29.903 29.700 0.009 0.000 0.799 502 E HN 0.573 nan 8.360 nan 0.000 0.518 503 E N 0.758 120.961 120.200 0.005 0.000 3.638 503 E HA -0.048 4.307 4.350 0.009 0.000 0.289 503 E C 1.140 177.741 176.600 0.001 0.000 1.464 503 E CA 0.281 56.683 56.400 0.003 0.000 1.396 503 E CB 0.247 29.949 29.700 0.003 0.000 1.303 503 E HN 0.157 nan 8.360 nan 0.000 0.785 504 E N -0.665 119.535 120.200 0.000 0.000 2.330 504 E HA 0.059 4.414 4.350 0.009 0.000 0.200 504 E C 0.385 176.983 176.600 -0.002 0.000 0.922 504 E CA 0.294 56.693 56.400 -0.001 0.000 0.935 504 E CB 0.204 29.904 29.700 -0.001 0.000 0.917 504 E HN 0.202 nan 8.360 nan 0.000 0.491 505 D N 1.184 121.584 120.400 -0.001 0.000 2.358 505 D HA 0.249 4.895 4.640 0.009 0.000 0.224 505 D C -0.212 176.087 176.300 -0.001 0.000 1.123 505 D CA 0.161 54.160 54.000 -0.001 0.000 0.833 505 D CB 0.458 41.259 40.800 0.000 0.000 0.946 505 D HN 0.312 nan 8.370 nan 0.000 0.505 506 A N 1.112 123.931 122.820 -0.002 0.000 2.567 506 A HA -0.070 4.256 4.320 0.009 0.000 0.240 506 A C 0.774 178.355 177.584 -0.005 0.000 1.053 506 A CA 0.164 52.201 52.037 -0.001 0.000 0.755 506 A CB 0.147 19.146 19.000 -0.001 0.000 0.978 506 A HN 0.154 nan 8.150 nan 0.000 0.507 507 E N 1.328 121.526 120.200 -0.002 0.000 2.413 507 E HA 0.212 4.568 4.350 0.009 0.000 0.263 507 E C -0.828 175.765 176.600 -0.012 0.000 1.015 507 E CA 0.217 56.614 56.400 -0.005 0.000 0.916 507 E CB 0.277 29.977 29.700 -0.001 0.000 0.947 507 E HN 0.533 nan 8.360 nan 0.000 0.440 508 I N 6.080 126.638 120.570 -0.020 0.000 2.378 508 I HA 0.292 4.468 4.170 0.009 0.000 0.291 508 I C 0.189 176.286 176.117 -0.033 0.000 0.992 508 I CA -0.619 60.660 61.300 -0.035 0.000 1.154 508 I CB 1.116 39.089 38.000 -0.046 0.000 1.315 508 I HN 0.423 nan 8.210 nan 0.000 0.448 509 I N 4.320 124.867 120.570 -0.037 0.000 2.822 509 I HA 0.740 4.916 4.170 0.009 0.000 0.312 509 I C -0.883 175.209 176.117 -0.043 0.000 1.011 509 I CA -0.905 60.378 61.300 -0.028 0.000 1.105 509 I CB 1.977 39.971 38.000 -0.009 0.000 1.291 509 I HN 0.129 nan 8.210 nan 0.000 0.474 510 V N 2.949 122.844 119.914 -0.031 0.000 2.448 510 V HA 0.453 4.578 4.120 0.009 0.000 0.295 510 V C -0.279 175.802 176.094 -0.023 0.000 1.025 510 V CA -0.682 61.602 62.300 -0.026 0.000 0.859 510 V CB 1.337 33.144 31.823 -0.027 0.000 0.988 510 V HN 0.683 nan 8.190 nan 0.000 0.431 511 K N 5.254 125.664 120.400 0.017 0.000 2.274 511 K HA 0.657 4.983 4.320 0.009 0.000 0.262 511 K C -1.070 175.438 176.600 -0.154 0.000 0.961 511 K CA -0.446 55.768 56.287 -0.123 0.000 0.833 511 K CB 2.212 34.618 32.500 -0.157 0.000 1.102 511 K HN 0.545 nan 8.250 nan 0.000 0.436 512 I N 4.195 124.616 120.570 -0.248 0.000 2.307 512 I HA 0.233 4.409 4.170 0.009 0.000 0.289 512 I C -0.626 175.321 176.117 -0.283 0.000 1.021 512 I CA -0.617 60.591 61.300 -0.153 0.000 1.224 512 I CB 0.264 38.201 38.000 -0.105 0.000 1.376 512 I HN 0.366 nan 8.210 nan 0.000 0.470 513 F N 5.854 125.778 119.950 -0.043 0.000 2.404 513 F HA 0.430 4.962 4.527 0.008 0.000 0.345 513 F C 0.208 175.941 175.800 -0.110 0.000 1.110 513 F CA -0.604 57.342 58.000 -0.091 0.000 1.130 513 F CB 1.282 40.286 39.000 0.006 0.000 1.129 513 F HN 0.041 nan 8.300 nan 0.000 0.500 514 V N 3.191 123.082 119.914 -0.038 0.000 2.409 514 V HA 0.235 4.361 4.120 0.009 0.000 0.290 514 V C -0.395 175.529 176.094 -0.284 0.000 1.017 514 V CA -0.941 61.247 62.300 -0.185 0.000 0.841 514 V CB 1.452 33.138 31.823 -0.227 0.000 1.003 514 V HN 0.728 nan 8.190 nan 0.000 0.426 515 E N 4.302 124.315 120.200 -0.311 0.000 2.146 515 E HA 0.518 4.873 4.350 0.009 0.000 0.282 515 E C -1.331 175.106 176.600 -0.272 0.000 0.989 515 E CA -0.430 55.811 56.400 -0.265 0.000 0.799 515 E CB 0.869 30.468 29.700 -0.168 0.000 1.088 515 E HN 0.492 nan 8.360 nan 0.000 0.397 516 F N 1.360 121.291 119.950 -0.031 0.000 2.408 516 F HA 0.105 4.635 4.527 0.005 0.000 0.325 516 F C 1.946 177.755 175.800 0.015 0.000 1.082 516 F CA -0.204 57.801 58.000 0.008 0.000 1.032 516 F CB 1.513 40.523 39.000 0.017 0.000 1.259 516 F HN 0.591 nan 8.300 nan 0.000 0.503 517 S N 0.724 116.565 115.700 0.236 0.000 2.402 517 S HA 0.031 4.506 4.470 0.009 0.000 0.229 517 S C 0.307 174.978 174.600 0.118 0.000 1.021 517 S CA 0.749 59.031 58.200 0.137 0.000 0.974 517 S CB -0.199 63.068 63.200 0.111 0.000 0.800 517 S HN 0.525 nan 8.310 nan 0.000 0.484 518 I N -1.143 119.506 120.570 0.132 0.000 2.841 518 I HA 0.570 4.746 4.170 0.009 0.000 0.298 518 I C 0.798 176.950 176.117 0.058 0.000 1.304 518 I CA -0.455 60.892 61.300 0.078 0.000 1.019 518 I CB 1.537 39.568 38.000 0.053 0.000 1.282 518 I HN 0.043 nan 8.210 nan 0.000 0.432 519 A N 3.294 126.134 122.820 0.032 0.000 1.986 519 A HA -0.196 4.130 4.320 0.009 0.000 0.220 519 A C 2.122 179.694 177.584 -0.021 0.000 1.171 519 A CA 2.438 54.480 52.037 0.008 0.000 0.640 519 A CB -1.044 17.955 19.000 -0.001 0.000 0.811 519 A HN 0.959 nan 8.150 nan 0.000 0.451 520 S N 0.058 115.746 115.700 -0.021 0.000 2.400 520 S HA -0.240 4.236 4.470 0.009 0.000 0.232 520 S C 1.611 176.182 174.600 -0.049 0.000 1.025 520 S CA 1.547 59.734 58.200 -0.021 0.000 0.993 520 S CB -0.477 62.715 63.200 -0.012 0.000 0.808 520 S HN 0.733 nan 8.310 nan 0.000 0.478 521 E N 1.036 121.169 120.200 -0.112 0.000 2.072 521 E HA -0.053 4.303 4.350 0.009 0.000 0.190 521 E C 2.231 178.421 176.600 -0.684 0.000 0.982 521 E CA 1.450 57.680 56.400 -0.283 0.000 0.803 521 E CB -0.501 29.091 29.700 -0.179 0.000 0.755 521 E HN 0.590 nan 8.360 nan 0.000 0.453 522 T N 0.268 114.446 114.554 -0.627 0.000 2.720 522 T HA -0.232 4.124 4.350 0.009 0.000 0.268 522 T C 1.732 176.235 174.700 -0.329 0.000 1.037 522 T CA 1.833 63.595 62.100 -0.564 0.000 1.144 522 T CB -0.414 68.399 68.868 -0.090 0.000 0.864 522 T HN 0.277 nan 8.240 nan 0.000 0.444 523 H N 1.356 120.267 119.070 -0.266 0.000 2.353 523 H HA 0.042 4.604 4.556 0.009 0.000 0.300 523 H C 2.188 177.383 175.328 -0.221 0.000 1.090 523 H CA 1.523 57.458 56.048 -0.189 0.000 1.327 523 H CB -0.020 29.669 29.762 -0.122 0.000 1.383 523 H HN 0.263 nan 8.280 nan 0.000 0.508 524 K N -0.315 119.924 120.400 -0.269 0.000 2.057 524 K HA -0.055 4.270 4.320 0.009 0.000 0.206 524 K C 2.423 178.699 176.600 -0.540 0.000 1.050 524 K CA 0.951 57.070 56.287 -0.280 0.000 0.935 524 K CB -0.118 32.341 32.500 -0.068 0.000 0.715 524 K HN 0.342 nan 8.250 nan 0.000 0.439 525 A N 1.458 123.824 122.820 -0.757 0.000 1.877 525 A HA -0.174 4.152 4.320 0.009 0.000 0.216 525 A C 2.146 179.304 177.584 -0.710 0.000 1.186 525 A CA 1.405 52.736 52.037 -1.177 0.000 0.620 525 A CB -0.632 17.942 19.000 -0.709 0.000 0.822 525 A HN 0.176 nan 8.150 nan 0.000 0.443 526 I N -0.500 119.800 120.570 -0.449 0.000 2.179 526 I HA -0.284 3.891 4.170 0.009 0.000 0.242 526 I C 2.725 178.666 176.117 -0.293 0.000 1.088 526 I CA 1.333 62.457 61.300 -0.293 0.000 1.357 526 I CB -0.302 37.574 38.000 -0.207 0.000 1.051 526 I HN 0.323 nan 8.210 nan 0.000 0.409 527 Q N 0.396 119.968 119.800 -0.381 0.000 2.124 527 Q HA -0.142 4.204 4.340 0.009 0.000 0.202 527 Q C 2.378 178.261 176.000 -0.196 0.000 0.977 527 Q CA 1.820 57.447 55.803 -0.295 0.000 0.850 527 Q CB -0.475 28.042 28.738 -0.367 0.000 0.901 527 Q HN 0.589 nan 8.270 nan 0.000 0.429 528 A N -0.308 122.366 122.820 -0.243 0.000 2.016 528 A HA -0.048 4.277 4.320 0.009 0.000 0.217 528 A C 1.880 179.437 177.584 -0.046 0.000 1.162 528 A CA 0.817 52.788 52.037 -0.109 0.000 0.662 528 A CB -0.009 18.966 19.000 -0.042 0.000 0.812 528 A HN 0.232 nan 8.150 nan 0.000 0.450 529 L N -0.807 120.344 121.223 -0.118 0.000 2.388 529 L HA 0.212 4.557 4.340 0.009 0.000 0.209 529 L C 0.761 177.655 176.870 0.040 0.000 1.061 529 L CA 0.300 55.164 54.840 0.039 0.000 0.834 529 L CB -0.933 41.128 42.059 0.003 0.000 1.029 529 L HN 0.371 nan 8.230 nan 0.000 0.473 530 N N 0.640 119.315 118.700 -0.043 0.000 2.447 530 N HA 0.282 5.027 4.740 0.009 0.000 0.263 530 N C 1.145 176.632 175.510 -0.039 0.000 1.226 530 N CA 1.274 54.299 53.050 -0.042 0.000 0.906 530 N CB 0.449 38.897 38.487 -0.066 0.000 1.060 530 N HN 0.363 nan 8.380 nan 0.000 0.468 531 G N 2.344 111.108 108.800 -0.060 0.000 2.159 531 G HA2 -0.285 3.680 3.960 0.009 0.000 0.256 531 G HA3 -0.285 3.680 3.960 0.009 0.000 0.256 531 G C 0.150 174.993 174.900 -0.095 0.000 0.977 531 G CA 0.621 45.671 45.100 -0.083 0.000 0.652 531 G HN 0.916 nan 8.290 nan 0.000 0.531 532 R N -1.183 119.253 120.500 -0.106 0.000 2.674 532 R HA 0.674 5.019 4.340 0.009 0.000 0.266 532 R C -0.770 175.332 176.300 -0.331 0.000 1.016 532 R CA -1.095 54.924 56.100 -0.134 0.000 1.062 532 R CB 0.995 31.200 30.300 -0.157 0.000 1.142 532 R HN 0.105 nan 8.270 nan 0.000 0.517 533 W N 1.365 122.425 121.300 -0.401 0.000 2.391 533 W HA 0.411 5.077 4.660 0.010 0.000 0.311 533 W C -1.062 175.139 176.519 -0.530 0.000 1.087 533 W CA -0.319 56.842 57.345 -0.307 0.000 1.209 533 W CB 0.962 30.324 29.460 -0.163 0.000 1.273 533 W HN 0.354 nan 8.180 nan 0.000 0.482 534 F N 2.845 122.890 119.950 0.158 0.000 2.477 534 F HA 0.617 5.150 4.527 0.009 0.000 0.335 534 F C 0.940 176.811 175.800 0.117 0.000 1.130 534 F CA -0.336 57.730 58.000 0.111 0.000 0.948 534 F CB 1.218 40.247 39.000 0.049 0.000 1.154 534 F HN 0.679 nan 8.300 nan 0.000 0.439 535 A N 2.630 125.610 122.820 0.266 0.000 5.382 535 A HA -0.208 4.118 4.320 0.009 0.000 0.307 535 A C 1.513 179.228 177.584 0.217 0.000 1.937 535 A CA 1.087 53.238 52.037 0.189 0.000 0.715 535 A CB -1.765 17.329 19.000 0.155 0.000 1.293 535 A HN 1.483 nan 8.150 nan 0.000 0.374 536 G N 0.313 109.247 108.800 0.223 0.000 3.820 536 G HA2 0.494 4.459 3.960 0.009 0.000 0.293 536 G HA3 0.494 4.459 3.960 0.009 0.000 0.293 536 G C 0.273 175.465 174.900 0.485 0.000 1.152 536 G CA 0.735 46.019 45.100 0.307 0.000 0.921 536 G HN 1.038 nan 8.290 nan 0.000 0.544 537 R N -0.270 120.455 120.500 0.375 0.000 2.574 537 R HA 0.501 4.847 4.340 0.009 0.000 0.288 537 R C -1.040 174.988 176.300 -0.453 0.000 1.004 537 R CA -1.010 55.095 56.100 0.007 0.000 0.895 537 R CB 1.804 32.110 30.300 0.011 0.000 1.191 537 R HN 0.003 nan 8.270 nan 0.000 0.444 538 K N 2.570 122.254 120.400 -1.194 0.000 2.349 538 K HA 0.165 4.490 4.320 0.009 0.000 0.289 538 K C -0.598 175.692 176.600 -0.516 0.000 1.064 538 K CA -0.377 55.118 56.287 -1.320 0.000 0.947 538 K CB 1.004 32.618 32.500 -1.477 0.000 1.007 538 K HN 0.415 nan 8.250 nan 0.000 0.478 539 V N 5.323 125.067 119.914 -0.284 0.000 2.498 539 V HA 0.129 4.254 4.120 0.009 0.000 0.279 539 V C -0.233 175.808 176.094 -0.089 0.000 1.048 539 V CA -0.743 61.516 62.300 -0.069 0.000 0.967 539 V CB 1.608 33.547 31.823 0.193 0.000 0.988 539 V HN 0.494 nan 8.190 nan 0.000 0.473 540 V N 5.046 124.910 119.914 -0.082 0.000 2.364 540 V HA 0.633 4.759 4.120 0.009 0.000 0.272 540 V C 0.458 176.518 176.094 -0.056 0.000 1.036 540 V CA -0.375 61.883 62.300 -0.069 0.000 0.880 540 V CB 1.153 32.938 31.823 -0.065 0.000 0.991 540 V HN 0.951 nan 8.190 nan 0.000 0.460 541 A N 5.711 128.501 122.820 -0.049 0.000 2.287 541 A HA 0.855 5.181 4.320 0.009 0.000 0.317 541 A C -0.142 177.410 177.584 -0.053 0.000 1.220 541 A CA -0.519 51.485 52.037 -0.056 0.000 0.835 541 A CB 0.694 19.657 19.000 -0.061 0.000 1.180 541 A HN 0.968 nan 8.150 nan 0.000 0.500 542 E N 0.774 120.953 120.200 -0.036 0.000 2.445 542 E HA 0.574 4.930 4.350 0.009 0.000 0.279 542 E C -0.680 175.934 176.600 0.023 0.000 1.018 542 E CA -1.116 55.277 56.400 -0.012 0.000 0.816 542 E CB 1.174 30.874 29.700 -0.001 0.000 1.356 542 E HN 0.731 nan 8.360 nan 0.000 0.462 543 V N -0.515 119.419 119.914 0.034 0.000 2.872 543 V HA 0.236 4.362 4.120 0.009 0.000 0.307 543 V C -0.606 175.560 176.094 0.120 0.000 1.072 543 V CA -0.155 62.183 62.300 0.062 0.000 1.148 543 V CB -0.155 31.690 31.823 0.036 0.000 0.954 543 V HN 0.694 nan 8.190 nan 0.000 0.490 544 Y N 1.970 122.283 120.300 0.021 0.000 2.350 544 Y HA 0.449 5.003 4.550 0.008 0.000 0.338 544 Y C 0.233 176.173 175.900 0.068 0.000 0.961 544 Y CA -1.058 57.085 58.100 0.073 0.000 1.100 544 Y CB 1.463 40.025 38.460 0.170 0.000 1.179 544 Y HN 1.011 nan 8.280 nan 0.000 0.454 545 D N 4.128 124.294 120.400 -0.390 0.000 2.662 545 D HA -0.130 4.516 4.640 0.009 0.000 0.233 545 D C 1.048 177.354 176.300 0.010 0.000 1.129 545 D CA 0.976 54.849 54.000 -0.211 0.000 0.851 545 D CB 0.965 41.585 40.800 -0.300 0.000 1.152 545 D HN 0.805 nan 8.370 nan 0.000 0.507 546 Q N 2.846 122.686 119.800 0.067 0.000 2.123 546 Q HA -0.195 4.151 4.340 0.009 0.000 0.199 546 Q C 1.636 177.736 176.000 0.168 0.000 0.966 546 Q CA 1.160 57.051 55.803 0.147 0.000 0.845 546 Q CB 0.091 28.884 28.738 0.091 0.000 0.907 546 Q HN 0.772 nan 8.270 nan 0.000 0.439 547 E N 0.173 120.424 120.200 0.085 0.000 2.077 547 E HA -0.228 4.127 4.350 0.009 0.000 0.193 547 E C 2.014 178.658 176.600 0.073 0.000 0.989 547 E CA 1.060 57.499 56.400 0.064 0.000 0.800 547 E CB 0.102 29.817 29.700 0.025 0.000 0.746 547 E HN 0.278 nan 8.360 nan 0.000 0.452 548 R N -0.456 120.088 120.500 0.073 0.000 2.083 548 R HA -0.175 4.170 4.340 0.009 0.000 0.237 548 R C 2.366 178.763 176.300 0.162 0.000 1.137 548 R CA 1.688 57.844 56.100 0.093 0.000 0.951 548 R CB -0.609 29.725 30.300 0.057 0.000 0.851 548 R HN 0.253 nan 8.270 nan 0.000 0.434 549 F N 2.347 122.381 119.950 0.141 0.000 2.095 549 F HA -0.227 4.305 4.527 0.008 0.000 0.298 549 F C 1.709 177.479 175.800 -0.050 0.000 1.104 549 F CA 1.779 59.797 58.000 0.031 0.000 1.232 549 F CB -0.198 38.866 39.000 0.107 0.000 0.987 549 F HN -0.048 nan 8.300 nan 0.000 0.475 550 D N -0.056 120.408 120.400 0.106 0.000 2.221 550 D HA -0.181 4.464 4.640 0.009 0.000 0.204 550 D C 1.141 177.382 176.300 -0.099 0.000 0.982 550 D CA 1.195 55.192 54.000 -0.004 0.000 0.857 550 D CB -0.455 40.386 40.800 0.068 0.000 0.934 550 D HN 0.403 nan 8.370 nan 0.000 0.475 551 N N 0.080 118.730 118.700 -0.084 0.000 2.279 551 N HA 0.030 4.776 4.740 0.009 0.000 0.226 551 N C -0.410 175.018 175.510 -0.138 0.000 1.126 551 N CA 0.047 53.044 53.050 -0.089 0.000 0.846 551 N CB 0.768 39.230 38.487 -0.042 0.000 1.050 551 N HN -0.173 nan 8.380 nan 0.000 0.502 552 S N 0.758 116.309 115.700 -0.248 0.000 3.587 552 S HA -0.193 4.282 4.470 0.009 0.000 0.337 552 S C -0.197 174.257 174.600 -0.244 0.000 1.119 552 S CA 0.756 58.770 58.200 -0.310 0.000 0.976 552 S CB -1.174 61.888 63.200 -0.230 0.000 0.922 552 S HN 0.566 nan 8.310 nan 0.000 0.503 553 D N 0.849 121.144 120.400 -0.175 0.000 2.443 553 D HA 0.451 5.097 4.640 0.009 0.000 0.221 553 D C 0.475 176.731 176.300 -0.073 0.000 1.097 553 D CA -0.461 53.489 54.000 -0.084 0.000 0.865 553 D CB 0.219 41.021 40.800 0.004 0.000 1.034 553 D HN 0.358 nan 8.370 nan 0.000 0.511 554 L N 2.836 123.899 121.223 -0.267 0.000 2.872 554 L HA 0.124 4.470 4.340 0.009 0.000 0.245 554 L C 1.687 178.549 176.870 -0.013 0.000 1.211 554 L CA -0.113 54.440 54.840 -0.479 0.000 1.013 554 L CB 0.093 41.305 42.059 -1.411 0.000 1.326 554 L HN 0.318 nan 8.230 nan 0.000 0.525 555 S N -0.913 114.895 115.700 0.180 0.000 2.501 555 S HA 0.196 4.672 4.470 0.009 0.000 0.220 555 S C 1.140 175.914 174.600 0.291 0.000 0.997 555 S CA 0.134 58.483 58.200 0.248 0.000 0.919 555 S CB 0.235 63.535 63.200 0.167 0.000 0.778 555 S HN 0.278 nan 8.310 nan 0.000 0.523 556 A N 0.000 123.057 122.820 0.395 0.000 2.254 556 A HA 0.000 4.326 4.320 0.009 0.000 0.244 556 A CA 0.000 52.219 52.037 0.303 0.000 0.836 556 A CB 0.000 19.044 19.000 0.074 0.000 0.831 556 A HN 0.000 nan 8.150 nan 0.000 0.486