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 3hiz_1_B DATA FIRST_RESID 327 DATA SEQUENCE SLQNAEWYWG DISREEVNEK LRDTADGTFL VRDASTKMHG DYTLTLRKGG DATA SEQUENCE NNKLIKIFHR DGKYGFSDPL TFSSVVELIN HYXXXXLAQY NPKLDVKLLY DATA SEQUENCE PVSKYXXXXX XXXXXXXXXX KKLHEYNTQF QEKSREYDRL YEEYTRTSQE DATA SEQUENCE IQMKRTAIEA FNETIKIFEE QCQTQERYSK EYIEKFKREG NEKEIQRIMH DATA SEQUENCE NYDKLKSRIS EIIDSRRRLE EDLKKQAAEY REIDKRMNSI KPDLIQLRKT DATA SEQUENCE RDQ 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 327 S HA 0.000 nan 4.470 nan 0.000 0.327 327 S C 0.000 174.526 174.600 -0.123 0.000 1.055 327 S CA 0.000 58.126 58.200 -0.123 0.000 1.107 327 S CB 0.000 63.143 63.200 -0.094 0.000 0.593 328 L N 3.081 124.196 121.223 -0.179 0.000 3.313 328 L HA 0.566 4.906 4.340 -0.000 0.000 0.222 328 L C 0.640 177.335 176.870 -0.291 0.000 1.519 328 L CA 0.153 54.886 54.840 -0.179 0.000 2.125 328 L CB -0.328 41.651 42.059 -0.133 0.000 2.091 328 L HN 0.635 nan 8.230 nan 0.000 0.708 329 Q N 2.134 121.736 119.800 -0.330 0.000 2.344 329 Q HA 0.173 4.513 4.340 -0.000 0.000 0.212 329 Q C -0.785 174.750 176.000 -0.775 0.000 0.943 329 Q CA 0.248 55.724 55.803 -0.546 0.000 0.955 329 Q CB -0.702 27.804 28.738 -0.387 0.000 1.000 329 Q HN 0.574 nan 8.270 nan 0.000 0.488 330 N N -1.009 117.354 118.700 -0.563 0.000 2.884 330 N HA 0.310 5.050 4.740 -0.000 0.000 0.211 330 N C -1.121 174.136 175.510 -0.421 0.000 1.442 330 N CA -0.119 52.655 53.050 -0.459 0.000 0.757 330 N CB 0.058 38.354 38.487 -0.320 0.000 1.461 330 N HN -0.014 nan 8.380 nan 0.000 0.557 331 A N 0.510 123.000 122.820 -0.550 0.000 2.858 331 A HA 0.591 4.911 4.320 -0.000 0.000 0.232 331 A C 1.001 178.191 177.584 -0.657 0.000 1.258 331 A CA -0.410 51.215 52.037 -0.687 0.000 0.909 331 A CB 0.952 19.260 19.000 -1.154 0.000 1.491 331 A HN 0.242 nan 8.150 nan 0.000 0.472 332 E N -0.206 119.560 120.200 -0.724 0.000 2.038 332 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 332 E C 1.408 177.815 176.600 -0.322 0.000 1.000 332 E CA 2.085 58.219 56.400 -0.444 0.000 0.803 332 E CB -0.189 29.392 29.700 -0.199 0.000 0.750 332 E HN 0.840 nan 8.360 nan 0.000 0.448 333 W N -0.640 120.669 121.300 0.015 0.000 3.290 333 W HA 0.133 4.793 4.660 -0.000 0.000 0.287 333 W C 0.364 177.031 176.519 0.246 0.000 1.288 333 W CA -0.671 56.728 57.345 0.089 0.000 1.725 333 W CB -0.741 28.609 29.460 -0.183 0.000 1.103 333 W HN -0.061 nan 8.180 nan 0.000 0.670 334 Y N 1.259 121.535 120.300 -0.041 0.000 2.531 334 Y HA 0.078 4.628 4.550 -0.000 0.000 0.347 334 Y C 0.300 176.181 175.900 -0.032 0.000 1.024 334 Y CA 0.030 58.150 58.100 0.033 0.000 1.306 334 Y CB 0.055 38.406 38.460 -0.182 0.000 1.149 334 Y HN -0.137 nan 8.280 nan 0.000 0.527 335 W N 2.834 123.996 121.300 -0.229 0.000 2.866 335 W HA 0.232 4.891 4.660 -0.000 0.000 0.258 335 W C 1.981 178.370 176.519 -0.217 0.000 1.183 335 W CA 0.883 58.147 57.345 -0.135 0.000 1.451 335 W CB -0.314 29.105 29.460 -0.069 0.000 0.959 335 W HN 0.827 nan 8.180 nan 0.000 0.622 336 G N 1.340 109.988 108.800 -0.254 0.000 4.248 336 G HA2 -0.568 3.392 3.960 -0.000 0.000 0.339 336 G HA3 -0.568 3.392 3.960 -0.000 0.000 0.339 336 G C 1.188 176.097 174.900 0.015 0.000 1.818 336 G CA 1.667 46.642 45.100 -0.208 0.000 1.889 336 G HN 0.245 nan 8.290 nan 0.000 0.876 337 D N 1.905 122.350 120.400 0.075 0.000 2.357 337 D HA -0.036 4.604 4.640 -0.000 0.000 0.216 337 D C 1.626 177.975 176.300 0.082 0.000 0.973 337 D CA 1.109 55.161 54.000 0.087 0.000 0.912 337 D CB -0.339 40.520 40.800 0.098 0.000 0.900 337 D HN 0.808 nan 8.370 nan 0.000 0.501 338 I N -1.915 118.711 120.570 0.094 0.000 2.677 338 I HA 0.386 4.556 4.170 -0.000 0.000 0.305 338 I C 0.021 176.148 176.117 0.016 0.000 0.988 338 I CA -0.807 60.526 61.300 0.056 0.000 1.260 338 I CB 1.865 39.889 38.000 0.039 0.000 1.410 338 I HN -0.223 nan 8.210 nan 0.000 0.523 339 S N 3.133 118.831 115.700 -0.003 0.000 2.638 339 S HA 0.476 4.946 4.470 -0.000 0.000 0.302 339 S C 0.833 175.417 174.600 -0.027 0.000 1.096 339 S CA -0.937 57.256 58.200 -0.011 0.000 0.953 339 S CB 1.841 65.038 63.200 -0.005 0.000 1.107 339 S HN 0.758 nan 8.310 nan 0.000 0.503 340 R N 0.968 121.454 120.500 -0.025 0.000 2.208 340 R HA -0.236 4.104 4.340 -0.000 0.000 0.262 340 R C 1.722 177.998 176.300 -0.040 0.000 1.166 340 R CA 2.318 58.400 56.100 -0.031 0.000 0.987 340 R CB -0.766 29.520 30.300 -0.022 0.000 0.887 340 R HN 0.945 nan 8.270 nan 0.000 0.459 341 E N -0.355 119.823 120.200 -0.036 0.000 2.152 341 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 341 E C 1.766 178.334 176.600 -0.055 0.000 0.983 341 E CA 0.947 57.324 56.400 -0.038 0.000 0.818 341 E CB 0.090 29.773 29.700 -0.027 0.000 0.758 341 E HN 0.427 nan 8.360 nan 0.000 0.467 342 E N -0.536 119.623 120.200 -0.067 0.000 2.076 342 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 342 E C 2.011 178.518 176.600 -0.154 0.000 0.979 342 E CA 0.747 57.087 56.400 -0.099 0.000 0.807 342 E CB 0.359 30.003 29.700 -0.092 0.000 0.761 342 E HN 0.073 nan 8.360 nan 0.000 0.454 343 V N 1.957 121.774 119.914 -0.161 0.000 2.490 343 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 343 V C 2.239 178.252 176.094 -0.134 0.000 1.061 343 V CA 1.775 63.961 62.300 -0.189 0.000 1.064 343 V CB -0.768 30.968 31.823 -0.146 0.000 0.670 343 V HN 0.405 nan 8.190 nan 0.000 0.461 344 N N 0.040 118.683 118.700 -0.095 0.000 2.104 344 N HA -0.253 4.487 4.740 -0.000 0.000 0.190 344 N C 2.016 177.482 175.510 -0.072 0.000 1.024 344 N CA 1.630 54.638 53.050 -0.071 0.000 0.853 344 N CB 0.023 38.478 38.487 -0.053 0.000 1.008 344 N HN 0.525 nan 8.380 nan 0.000 0.424 345 E N 0.957 121.109 120.200 -0.080 0.000 2.250 345 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 345 E C 1.456 178.003 176.600 -0.088 0.000 0.986 345 E CA 0.462 56.819 56.400 -0.072 0.000 0.849 345 E CB 0.209 29.873 29.700 -0.061 0.000 0.797 345 E HN 0.314 nan 8.360 nan 0.000 0.482 346 K N 0.163 120.485 120.400 -0.129 0.000 2.155 346 K HA 0.005 4.325 4.320 -0.000 0.000 0.203 346 K C 2.142 178.676 176.600 -0.111 0.000 1.052 346 K CA 0.524 56.721 56.287 -0.150 0.000 0.948 346 K CB 0.090 32.426 32.500 -0.274 0.000 0.728 346 K HN 0.122 nan 8.250 nan 0.000 0.448 347 L N 0.818 121.979 121.223 -0.104 0.000 2.478 347 L HA -0.009 4.331 4.340 -0.000 0.000 0.223 347 L C 0.378 177.207 176.870 -0.068 0.000 1.140 347 L CA 0.099 54.891 54.840 -0.080 0.000 0.842 347 L CB -0.012 42.002 42.059 -0.074 0.000 0.953 347 L HN 0.030 nan 8.230 nan 0.000 0.452 348 R N 1.865 122.328 120.500 -0.061 0.000 2.526 348 R HA -0.095 4.245 4.340 -0.000 0.000 0.319 348 R C -0.536 175.736 176.300 -0.047 0.000 0.888 348 R CA 0.381 56.452 56.100 -0.049 0.000 1.127 348 R CB -0.328 29.948 30.300 -0.041 0.000 0.888 348 R HN 0.171 nan 8.270 nan 0.000 0.410 349 D N 1.077 121.447 120.400 -0.050 0.000 3.133 349 D HA -0.140 4.500 4.640 -0.000 0.000 0.239 349 D C -0.485 175.774 176.300 -0.068 0.000 1.136 349 D CA 1.648 55.618 54.000 -0.050 0.000 0.898 349 D CB -0.839 39.942 40.800 -0.032 0.000 0.959 349 D HN 0.704 nan 8.370 nan 0.000 0.415 350 T N -3.525 110.963 114.554 -0.111 0.000 2.883 350 T HA 0.800 5.150 4.350 -0.000 0.000 0.301 350 T C 0.164 174.700 174.700 -0.274 0.000 1.158 350 T CA -0.544 61.433 62.100 -0.205 0.000 1.007 350 T CB 2.070 70.800 68.868 -0.231 0.000 1.186 350 T HN 0.404 nan 8.240 nan 0.000 0.499 351 A N 0.979 123.521 122.820 -0.463 0.000 2.448 351 A HA 0.407 4.727 4.320 -0.000 0.000 0.239 351 A C 0.159 177.590 177.584 -0.255 0.000 1.080 351 A CA -0.394 51.441 52.037 -0.336 0.000 0.779 351 A CB -0.532 18.279 19.000 -0.314 0.000 1.026 351 A HN 0.834 nan 8.150 nan 0.000 0.499 352 D N 0.979 121.308 120.400 -0.119 0.000 2.389 352 D HA 0.358 4.998 4.640 -0.000 0.000 0.278 352 D C 1.077 177.357 176.300 -0.032 0.000 1.398 352 D CA 2.044 56.005 54.000 -0.065 0.000 1.090 352 D CB -0.038 40.742 40.800 -0.034 0.000 1.108 352 D HN 0.926 nan 8.370 nan 0.000 0.532 353 G N 1.436 110.220 108.800 -0.027 0.000 2.870 353 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 353 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 353 G C 0.482 175.476 174.900 0.157 0.000 0.973 353 G CA -0.494 44.639 45.100 0.055 0.000 0.807 353 G HN 0.406 nan 8.290 nan 0.000 0.573 354 T N 2.285 116.870 114.554 0.052 0.000 2.853 354 T HA 0.511 4.861 4.350 -0.000 0.000 0.298 354 T C -0.306 174.526 174.700 0.219 0.000 0.978 354 T CA 0.892 63.069 62.100 0.129 0.000 1.152 354 T CB 0.318 69.135 68.868 -0.086 0.000 0.914 354 T HN 0.967 nan 8.240 nan 0.000 0.539 355 F N 3.159 123.146 119.950 0.061 0.000 2.626 355 F HA 0.819 5.346 4.527 -0.000 0.000 0.311 355 F C -1.734 174.128 175.800 0.103 0.000 1.088 355 F CA -1.857 56.164 58.000 0.035 0.000 0.949 355 F CB 1.035 40.024 39.000 -0.018 0.000 1.322 355 F HN 0.483 nan 8.300 nan 0.000 0.461 356 L N 0.462 121.689 121.223 0.007 0.000 2.630 356 L HA 0.961 5.301 4.340 -0.000 0.000 0.258 356 L C -1.841 175.187 176.870 0.263 0.000 1.072 356 L CA -1.192 53.681 54.840 0.054 0.000 0.885 356 L CB 1.461 43.557 42.059 0.062 0.000 1.502 356 L HN 0.610 nan 8.230 nan 0.000 0.406 357 V N -0.225 119.914 119.914 0.376 0.000 2.960 357 V HA 0.792 4.912 4.120 -0.000 0.000 0.315 357 V C -0.323 175.867 176.094 0.160 0.000 1.087 357 V CA -0.537 61.953 62.300 0.317 0.000 0.982 357 V CB 1.938 34.037 31.823 0.461 0.000 1.039 357 V HN 0.870 nan 8.190 nan 0.000 0.437 358 R N 0.219 120.782 120.500 0.105 0.000 2.869 358 R HA 0.472 4.812 4.340 -0.000 0.000 0.263 358 R C -1.611 174.722 176.300 0.056 0.000 1.066 358 R CA -0.799 55.317 56.100 0.027 0.000 0.960 358 R CB 1.928 32.253 30.300 0.043 0.000 1.221 358 R HN 0.720 nan 8.270 nan 0.000 0.474 359 D N 0.904 121.318 120.400 0.023 0.000 2.274 359 D HA 0.327 4.967 4.640 -0.000 0.000 0.239 359 D C -0.565 175.744 176.300 0.016 0.000 1.104 359 D CA 0.100 54.134 54.000 0.057 0.000 0.840 359 D CB 1.786 42.618 40.800 0.054 0.000 1.100 359 D HN 0.606 nan 8.370 nan 0.000 0.477 360 A N 2.305 125.115 122.820 -0.017 0.000 2.346 360 A HA 0.310 4.630 4.320 -0.000 0.000 0.252 360 A C 1.398 178.959 177.584 -0.038 0.000 1.089 360 A CA -0.192 51.824 52.037 -0.035 0.000 0.797 360 A CB 0.538 19.498 19.000 -0.066 0.000 1.047 360 A HN 0.554 nan 8.150 nan 0.000 0.494 361 S N -0.072 115.610 115.700 -0.030 0.000 2.406 361 S HA -0.052 4.418 4.470 -0.000 0.000 0.211 361 S C 0.963 175.546 174.600 -0.028 0.000 1.045 361 S CA 1.553 59.739 58.200 -0.023 0.000 1.058 361 S CB -0.792 62.398 63.200 -0.016 0.000 1.044 361 S HN 0.974 nan 8.310 nan 0.000 0.413 362 T N 2.599 117.138 114.554 -0.025 0.000 2.834 362 T HA 0.441 4.791 4.350 -0.000 0.000 0.298 362 T C -0.539 174.140 174.700 -0.036 0.000 0.966 362 T CA -0.269 61.817 62.100 -0.023 0.000 1.141 362 T CB 0.393 69.256 68.868 -0.008 0.000 0.905 362 T HN 0.159 nan 8.240 nan 0.000 0.535 363 K N 2.693 123.070 120.400 -0.039 0.000 2.270 363 K HA 0.436 4.756 4.320 -0.000 0.000 0.255 363 K C 0.210 176.792 176.600 -0.030 0.000 0.936 363 K CA -0.887 55.367 56.287 -0.055 0.000 0.809 363 K CB 1.726 34.183 32.500 -0.073 0.000 1.131 363 K HN 0.488 nan 8.250 nan 0.000 0.427 364 M N 3.657 123.244 119.600 -0.021 0.000 3.179 364 M HA 0.142 4.622 4.480 -0.000 0.000 0.267 364 M C -0.183 176.166 176.300 0.082 0.000 1.212 364 M CA 0.252 55.562 55.300 0.017 0.000 1.105 364 M CB -0.875 31.724 32.600 -0.002 0.000 1.211 364 M HN 0.806 nan 8.290 nan 0.000 0.541 365 H N -0.468 118.559 119.070 -0.072 0.000 3.642 365 H HA -0.123 4.433 4.556 -0.000 0.000 0.185 365 H C 0.424 175.710 175.328 -0.070 0.000 0.992 365 H CA 1.177 57.188 56.048 -0.062 0.000 1.216 365 H CB -0.883 28.839 29.762 -0.066 0.000 1.055 365 H HN 0.728 nan 8.280 nan 0.000 0.351 366 G N 0.712 109.486 108.800 -0.043 0.000 2.158 366 G HA2 0.336 4.296 3.960 -0.000 0.000 0.238 366 G HA3 0.336 4.296 3.960 -0.000 0.000 0.238 366 G C -1.842 172.876 174.900 -0.303 0.000 1.723 366 G CA -0.195 44.804 45.100 -0.167 0.000 0.911 366 G HN 0.141 nan 8.290 nan 0.000 0.741 367 D N -0.485 119.615 120.400 -0.501 0.000 2.570 367 D HA 0.769 5.409 4.640 -0.000 0.000 0.244 367 D C -1.137 174.729 176.300 -0.724 0.000 1.178 367 D CA -0.243 53.473 54.000 -0.474 0.000 0.881 367 D CB 1.840 42.524 40.800 -0.193 0.000 1.453 367 D HN 0.417 nan 8.370 nan 0.000 0.447 368 Y N -0.664 119.717 120.300 0.136 0.000 2.553 368 Y HA 0.628 5.178 4.550 -0.000 0.000 0.347 368 Y C -0.396 175.554 175.900 0.083 0.000 1.019 368 Y CA -0.865 57.318 58.100 0.138 0.000 1.032 368 Y CB 2.465 41.066 38.460 0.234 0.000 1.284 368 Y HN 0.064 nan 8.280 nan 0.000 0.466 369 T N 3.372 118.063 114.554 0.228 0.000 2.879 369 T HA 0.469 4.819 4.350 -0.000 0.000 0.290 369 T C -1.351 173.443 174.700 0.157 0.000 0.993 369 T CA -0.556 61.623 62.100 0.131 0.000 0.975 369 T CB 1.198 70.097 68.868 0.052 0.000 0.981 369 T HN 0.515 nan 8.240 nan 0.000 0.439 370 L N 3.388 124.701 121.223 0.151 0.000 2.275 370 L HA 0.668 5.008 4.340 -0.000 0.000 0.288 370 L C -0.299 176.622 176.870 0.084 0.000 1.046 370 L CA 0.192 55.128 54.840 0.160 0.000 0.805 370 L CB 1.140 43.314 42.059 0.192 0.000 1.193 370 L HN 0.611 nan 8.230 nan 0.000 0.426 371 T N 6.711 121.323 114.554 0.097 0.000 2.874 371 T HA 0.444 4.794 4.350 -0.000 0.000 0.321 371 T C -0.402 174.340 174.700 0.071 0.000 1.075 371 T CA -0.249 61.879 62.100 0.047 0.000 0.966 371 T CB 0.532 69.408 68.868 0.015 0.000 1.001 371 T HN 0.611 nan 8.240 nan 0.000 0.476 372 L N 2.682 123.925 121.223 0.034 0.000 2.334 372 L HA 0.765 5.105 4.340 -0.000 0.000 0.277 372 L C 0.038 176.910 176.870 0.004 0.000 1.075 372 L CA -0.726 54.135 54.840 0.035 0.000 0.804 372 L CB 0.974 43.017 42.059 -0.027 0.000 1.174 372 L HN 0.337 nan 8.230 nan 0.000 0.438 373 R N 4.178 124.682 120.500 0.007 0.000 2.196 373 R HA 0.494 4.834 4.340 -0.000 0.000 0.340 373 R C -1.242 175.033 176.300 -0.042 0.000 1.043 373 R CA -0.080 56.001 56.100 -0.031 0.000 0.883 373 R CB 0.186 30.450 30.300 -0.059 0.000 1.078 373 R HN 0.730 nan 8.270 nan 0.000 0.462 374 K N 2.440 122.812 120.400 -0.046 0.000 2.588 374 K HA 0.401 4.721 4.320 -0.000 0.000 0.250 374 K C -0.402 176.172 176.600 -0.044 0.000 0.972 374 K CA 0.077 56.337 56.287 -0.046 0.000 0.821 374 K CB 1.427 33.897 32.500 -0.050 0.000 1.249 374 K HN 0.658 nan 8.250 nan 0.000 0.442 375 G N 2.001 110.776 108.800 -0.041 0.000 2.176 375 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.253 375 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.253 375 G C 0.663 175.543 174.900 -0.034 0.000 0.979 375 G CA 0.249 45.328 45.100 -0.035 0.000 0.641 375 G HN 1.523 nan 8.290 nan 0.000 0.530 376 G N -1.526 107.251 108.800 -0.039 0.000 2.163 376 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.213 376 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.213 376 G C -0.181 174.697 174.900 -0.037 0.000 0.991 376 G CA 0.668 45.745 45.100 -0.037 0.000 0.653 376 G HN 1.177 nan 8.290 nan 0.000 0.518 377 N N -0.163 118.514 118.700 -0.039 0.000 2.405 377 N HA 0.491 5.231 4.740 -0.000 0.000 0.285 377 N C -1.170 174.317 175.510 -0.038 0.000 1.262 377 N CA -0.784 52.245 53.050 -0.036 0.000 0.773 377 N CB 1.153 39.620 38.487 -0.032 0.000 1.490 377 N HN 0.055 nan 8.380 nan 0.000 0.486 378 N N 1.117 119.796 118.700 -0.036 0.000 2.419 378 N HA 0.203 4.943 4.740 -0.000 0.000 0.264 378 N C -0.716 174.775 175.510 -0.031 0.000 1.031 378 N CA -0.045 52.984 53.050 -0.034 0.000 0.951 378 N CB 0.882 39.348 38.487 -0.035 0.000 1.101 378 N HN 0.193 nan 8.380 nan 0.000 0.488 379 K N 2.499 122.880 120.400 -0.032 0.000 2.235 379 K HA 0.380 4.700 4.320 -0.000 0.000 0.266 379 K C -0.380 176.200 176.600 -0.033 0.000 0.980 379 K CA -0.755 55.511 56.287 -0.036 0.000 0.849 379 K CB 1.620 34.091 32.500 -0.048 0.000 1.098 379 K HN 0.292 nan 8.250 nan 0.000 0.445 380 L N 4.042 125.247 121.223 -0.030 0.000 2.276 380 L HA 0.451 4.791 4.340 -0.000 0.000 0.286 380 L C 0.178 177.021 176.870 -0.045 0.000 1.061 380 L CA -0.011 54.813 54.840 -0.027 0.000 0.807 380 L CB 0.458 42.506 42.059 -0.019 0.000 1.177 380 L HN 0.419 nan 8.230 nan 0.000 0.429 381 I N 3.508 124.039 120.570 -0.065 0.000 2.447 381 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 381 I C -0.086 175.990 176.117 -0.069 0.000 1.023 381 I CA -0.899 60.322 61.300 -0.131 0.000 1.083 381 I CB 1.668 39.458 38.000 -0.350 0.000 1.245 381 I HN 0.456 nan 8.210 nan 0.000 0.434 382 K N 6.930 127.284 120.400 -0.076 0.000 2.349 382 K HA 0.429 4.749 4.320 -0.000 0.000 0.288 382 K C -0.506 176.045 176.600 -0.082 0.000 1.058 382 K CA -0.292 55.886 56.287 -0.181 0.000 0.953 382 K CB 0.826 33.063 32.500 -0.437 0.000 0.997 382 K HN 0.529 nan 8.250 nan 0.000 0.477 383 I N 5.347 125.950 120.570 0.054 0.000 2.325 383 I HA 0.148 4.318 4.170 -0.000 0.000 0.291 383 I C 0.084 176.259 176.117 0.097 0.000 1.019 383 I CA -0.421 61.036 61.300 0.261 0.000 1.302 383 I CB 0.347 38.591 38.000 0.406 0.000 1.401 383 I HN 0.324 nan 8.210 nan 0.000 0.485 384 F N 4.607 124.717 119.950 0.266 0.000 2.378 384 F HA 0.312 4.839 4.527 -0.000 0.000 0.325 384 F C 1.205 177.075 175.800 0.116 0.000 1.097 384 F CA -0.101 58.003 58.000 0.172 0.000 1.079 384 F CB 0.787 39.839 39.000 0.087 0.000 1.240 384 F HN 0.486 nan 8.300 nan 0.000 0.519 385 H N 0.838 120.001 119.070 0.156 0.000 2.956 385 H HA 0.349 4.905 4.556 -0.000 0.000 0.270 385 H C 0.024 175.284 175.328 -0.114 0.000 1.318 385 H CA 0.434 56.405 56.048 -0.128 0.000 1.872 385 H CB 0.440 30.168 29.762 -0.057 0.000 1.522 385 H HN 0.422 nan 8.280 nan 0.000 0.580 386 R N 1.417 122.050 120.500 0.222 0.000 1.933 386 R HA -0.194 4.146 4.340 -0.000 0.000 0.367 386 R C 0.026 176.348 176.300 0.037 0.000 1.206 386 R CA 0.950 57.113 56.100 0.105 0.000 1.060 386 R CB -1.175 29.142 30.300 0.030 0.000 3.102 386 R HN 0.880 nan 8.270 nan 0.000 0.490 387 D N -0.076 120.383 120.400 0.099 0.000 3.031 387 D HA -0.219 4.421 4.640 -0.000 0.000 0.180 387 D C 0.712 177.027 176.300 0.025 0.000 1.571 387 D CA 3.620 57.645 54.000 0.042 0.000 2.057 387 D CB -1.063 39.731 40.800 -0.009 0.000 1.356 387 D HN 1.267 nan 8.370 nan 0.000 0.442 388 G N -0.523 108.192 108.800 -0.142 0.000 2.507 388 G HA2 0.087 4.047 3.960 -0.000 0.000 0.225 388 G HA3 0.087 4.047 3.960 -0.000 0.000 0.225 388 G C -0.338 174.366 174.900 -0.327 0.000 1.078 388 G CA 0.052 44.993 45.100 -0.265 0.000 0.939 388 G HN 0.333 nan 8.290 nan 0.000 0.538 389 K N -0.374 119.757 120.400 -0.449 0.000 2.508 389 K HA 0.650 4.970 4.320 -0.000 0.000 0.260 389 K C -1.299 175.045 176.600 -0.428 0.000 0.949 389 K CA -0.855 55.251 56.287 -0.303 0.000 0.834 389 K CB 2.165 34.575 32.500 -0.149 0.000 1.365 389 K HN 0.082 nan 8.250 nan 0.000 0.437 390 Y N -0.574 119.672 120.300 -0.090 0.000 2.528 390 Y HA 0.724 5.273 4.550 -0.000 0.000 0.335 390 Y C 0.774 176.621 175.900 -0.088 0.000 1.093 390 Y CA -0.204 57.875 58.100 -0.035 0.000 1.134 390 Y CB 2.411 40.884 38.460 0.022 0.000 1.253 390 Y HN 0.796 nan 8.280 nan 0.000 0.478 391 G N -0.357 108.507 108.800 0.107 0.000 2.321 391 G HA2 0.210 4.170 3.960 -0.000 0.000 0.296 391 G HA3 0.210 4.170 3.960 -0.000 0.000 0.296 391 G C -1.155 173.748 174.900 0.005 0.000 1.287 391 G CA -0.727 44.303 45.100 -0.118 0.000 0.846 391 G HN 0.270 nan 8.290 nan 0.000 0.508 392 F N 0.834 120.789 119.950 0.009 0.000 2.559 392 F HA 0.385 4.912 4.527 0.000 0.000 0.286 392 F C 1.867 177.636 175.800 -0.052 0.000 1.108 392 F CA 0.590 58.538 58.000 -0.087 0.000 1.436 392 F CB 0.156 38.738 39.000 -0.697 0.000 1.130 392 F HN 0.680 nan 8.300 nan 0.000 0.584 393 S N -1.071 114.650 115.700 0.035 0.000 3.255 393 S HA 0.316 4.785 4.470 -0.000 0.000 0.305 393 S C 0.519 175.052 174.600 -0.111 0.000 1.067 393 S CA -0.311 57.868 58.200 -0.036 0.000 0.966 393 S CB 0.566 63.810 63.200 0.073 0.000 1.366 393 S HN -0.062 nan 8.310 nan 0.000 0.717 394 D N 2.889 123.237 120.400 -0.087 0.000 2.103 394 D HA 0.054 4.693 4.640 -0.000 0.000 0.190 394 D C -1.568 174.669 176.300 -0.105 0.000 0.997 394 D CA 1.654 55.593 54.000 -0.102 0.000 0.833 394 D CB -1.378 39.385 40.800 -0.063 0.000 0.961 394 D HN 0.526 nan 8.370 nan 0.000 0.447 395 P HA 0.224 nan 4.420 nan 0.000 0.258 395 P C -0.892 176.302 177.300 -0.176 0.000 1.647 395 P CA -0.109 62.920 63.100 -0.118 0.000 1.099 395 P CB 0.145 31.786 31.700 -0.098 0.000 1.604 396 L N 2.679 123.798 121.223 -0.172 0.000 2.342 396 L HA 0.201 4.541 4.340 -0.000 0.000 0.285 396 L C 1.489 178.211 176.870 -0.246 0.000 1.095 396 L CA 0.127 54.845 54.840 -0.204 0.000 0.843 396 L CB 0.126 42.100 42.059 -0.142 0.000 1.201 396 L HN 0.308 nan 8.230 nan 0.000 0.445 397 T N -0.223 114.077 114.554 -0.424 0.000 3.146 397 T HA 0.168 4.518 4.350 -0.000 0.000 0.235 397 T C 0.452 175.001 174.700 -0.252 0.000 0.985 397 T CA -0.146 61.709 62.100 -0.409 0.000 1.265 397 T CB -0.225 68.309 68.868 -0.557 0.000 0.946 397 T HN 0.062 nan 8.240 nan 0.000 0.418 398 F N 4.571 124.502 119.950 -0.033 0.000 2.519 398 F HA 0.362 4.889 4.527 -0.000 0.000 0.381 398 F C 0.953 176.793 175.800 0.068 0.000 1.076 398 F CA -1.344 56.643 58.000 -0.020 0.000 1.095 398 F CB -0.902 38.044 39.000 -0.091 0.000 1.046 398 F HN 0.175 nan 8.300 nan 0.000 0.559 399 S N 0.829 116.675 115.700 0.244 0.000 2.577 399 S HA 0.571 5.041 4.470 -0.000 0.000 0.294 399 S C 0.244 174.968 174.600 0.206 0.000 1.161 399 S CA 0.077 58.477 58.200 0.333 0.000 1.143 399 S CB 1.001 64.328 63.200 0.211 0.000 0.991 399 S HN 0.844 nan 8.310 nan 0.000 0.475 400 S N 1.551 117.277 115.700 0.044 0.000 3.676 400 S HA 0.054 4.524 4.470 -0.000 0.000 0.126 400 S C 0.756 175.186 174.600 -0.282 0.000 0.826 400 S CA 0.198 58.355 58.200 -0.071 0.000 1.177 400 S CB -1.408 61.788 63.200 -0.006 0.000 1.034 400 S HN 1.446 nan 8.310 nan 0.000 0.679 401 V N -0.003 119.544 119.914 -0.612 0.000 0.524 401 V HA -0.428 3.692 4.120 -0.000 0.000 0.092 401 V C 2.025 178.047 176.094 -0.120 0.000 2.204 401 V CA 2.282 64.261 62.300 -0.534 0.000 3.556 401 V CB -2.225 29.280 31.823 -0.530 0.000 0.846 401 V HN 0.672 nan 8.190 nan 0.000 0.884 402 V N 0.009 119.910 119.914 -0.020 0.000 2.358 402 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 402 V C 2.295 178.413 176.094 0.039 0.000 1.047 402 V CA 2.642 65.033 62.300 0.151 0.000 1.035 402 V CB -0.548 31.350 31.823 0.126 0.000 0.658 402 V HN 0.777 nan 8.190 nan 0.000 0.452 403 E N 0.073 120.257 120.200 -0.026 0.000 2.160 403 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 403 E C 2.142 178.617 176.600 -0.209 0.000 0.991 403 E CA 1.388 57.739 56.400 -0.083 0.000 0.810 403 E CB -0.089 29.601 29.700 -0.016 0.000 0.742 403 E HN 0.480 nan 8.360 nan 0.000 0.466 404 L N 0.971 122.126 121.223 -0.113 0.000 2.046 404 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 404 L C 2.046 178.762 176.870 -0.256 0.000 1.077 404 L CA 1.515 56.265 54.840 -0.149 0.000 0.747 404 L CB -0.311 41.744 42.059 -0.006 0.000 0.896 404 L HN 0.186 nan 8.230 nan 0.000 0.432 405 I N -0.042 120.432 120.570 -0.160 0.000 2.676 405 I HA -0.150 4.020 4.170 -0.000 0.000 0.259 405 I C 1.769 177.738 176.117 -0.247 0.000 1.194 405 I CA 0.690 61.864 61.300 -0.210 0.000 1.473 405 I CB -1.478 36.250 38.000 -0.455 0.000 1.096 405 I HN 0.363 nan 8.210 nan 0.000 0.443 406 N N 0.359 118.920 118.700 -0.230 0.000 2.309 406 N HA -0.207 4.533 4.740 -0.000 0.000 0.182 406 N C 1.830 177.140 175.510 -0.333 0.000 1.018 406 N CA 0.959 53.883 53.050 -0.211 0.000 0.876 406 N CB -0.640 37.752 38.487 -0.158 0.000 0.972 406 N HN 0.504 nan 8.380 nan 0.000 0.434 407 H N -1.182 117.467 119.070 -0.702 0.000 2.457 407 H HA -0.009 4.547 4.556 -0.000 0.000 0.294 407 H C -0.188 174.766 175.328 -0.623 0.000 1.064 407 H CA 1.076 56.617 56.048 -0.844 0.000 1.330 407 H CB 0.201 29.111 29.762 -1.419 0.000 1.395 407 H HN 0.110 nan 8.280 nan 0.000 0.541 414 A N 0.950 123.807 122.820 0.062 0.000 1.881 414 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 414 A C 2.018 179.654 177.584 0.086 0.000 1.215 414 A CA 2.698 54.779 52.037 0.074 0.000 0.648 414 A CB -0.518 18.549 19.000 0.112 0.000 0.832 414 A HN 0.682 nan 8.150 nan 0.000 0.455 415 Q N -1.722 118.184 119.800 0.176 0.000 1.967 415 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 415 Q C 1.139 177.240 176.000 0.168 0.000 0.985 415 Q CA 1.294 57.203 55.803 0.177 0.000 0.839 415 Q CB -0.741 28.129 28.738 0.220 0.000 0.906 415 Q HN 0.699 nan 8.270 nan 0.000 0.423 416 Y N 4.037 124.402 120.300 0.108 0.000 2.784 416 Y HA 0.034 4.584 4.550 -0.000 0.000 0.355 416 Y C -0.557 175.361 175.900 0.031 0.000 1.198 416 Y CA -0.171 57.991 58.100 0.103 0.000 1.588 416 Y CB -0.750 37.845 38.460 0.224 0.000 1.220 416 Y HN 0.267 nan 8.280 nan 0.000 0.517 417 N N 5.048 123.573 118.700 -0.291 0.000 4.054 417 N HA -0.162 4.578 4.740 -0.000 0.000 0.317 417 N C -2.462 172.933 175.510 -0.192 0.000 2.176 417 N CA 0.644 53.504 53.050 -0.316 0.000 3.071 417 N CB -0.002 38.165 38.487 -0.534 0.000 0.268 417 N HN 0.404 nan 8.380 nan 0.000 0.822 418 P HA 0.009 nan 4.420 nan 0.000 0.240 418 P C 0.842 178.093 177.300 -0.082 0.000 1.190 418 P CA 0.726 63.783 63.100 -0.073 0.000 0.781 418 P CB 0.291 31.965 31.700 -0.043 0.000 0.931 419 K N -0.174 120.160 120.400 -0.110 0.000 2.365 419 K HA 0.082 4.402 4.320 -0.000 0.000 0.199 419 K C 0.695 177.233 176.600 -0.105 0.000 1.045 419 K CA 0.521 56.749 56.287 -0.097 0.000 0.962 419 K CB -0.245 32.195 32.500 -0.100 0.000 0.759 419 K HN 0.322 nan 8.250 nan 0.000 0.469 420 L N 2.909 124.050 121.223 -0.136 0.000 2.426 420 L HA 0.153 4.493 4.340 -0.000 0.000 0.255 420 L C 0.750 177.567 176.870 -0.088 0.000 1.080 420 L CA -0.478 54.289 54.840 -0.122 0.000 0.960 420 L CB 0.798 42.757 42.059 -0.166 0.000 1.326 420 L HN 0.058 nan 8.230 nan 0.000 0.441 421 D N 0.462 120.828 120.400 -0.056 0.000 2.301 421 D HA -0.035 4.605 4.640 -0.000 0.000 0.206 421 D C 1.009 177.302 176.300 -0.012 0.000 0.979 421 D CA 0.189 54.174 54.000 -0.026 0.000 0.874 421 D CB 0.558 41.347 40.800 -0.018 0.000 0.968 421 D HN 0.251 nan 8.370 nan 0.000 0.510 422 V N 1.104 121.005 119.914 -0.022 0.000 2.924 422 V HA 0.051 4.171 4.120 -0.000 0.000 0.305 422 V C 0.543 176.629 176.094 -0.013 0.000 1.073 422 V CA -0.234 62.060 62.300 -0.009 0.000 1.098 422 V CB 1.244 33.061 31.823 -0.011 0.000 1.000 422 V HN -0.025 nan 8.190 nan 0.000 0.484 423 K N 3.961 124.367 120.400 0.011 0.000 2.488 423 K HA 0.479 4.799 4.320 -0.000 0.000 0.255 423 K C -0.597 175.987 176.600 -0.026 0.000 1.036 423 K CA -0.656 55.640 56.287 0.014 0.000 0.990 423 K CB 0.450 32.980 32.500 0.049 0.000 1.304 423 K HN 0.523 nan 8.250 nan 0.000 0.505 424 L N 3.451 124.625 121.223 -0.081 0.000 2.358 424 L HA 0.139 4.479 4.340 -0.000 0.000 0.274 424 L C 0.981 177.849 176.870 -0.003 0.000 1.136 424 L CA -0.257 54.464 54.840 -0.199 0.000 0.970 424 L CB -0.246 41.366 42.059 -0.746 0.000 1.314 424 L HN 0.511 nan 8.230 nan 0.000 0.427 425 L N 1.282 122.603 121.223 0.163 0.000 1.913 425 L HA -0.033 4.307 4.340 -0.000 0.000 0.215 425 L C 0.314 177.435 176.870 0.418 0.000 1.117 425 L CA 0.561 55.563 54.840 0.271 0.000 0.798 425 L CB -0.505 41.746 42.059 0.319 0.000 0.893 425 L HN 0.275 nan 8.230 nan 0.000 0.440 426 Y N 1.719 122.148 120.300 0.215 0.000 2.650 426 Y HA 0.058 4.608 4.550 -0.000 0.000 0.331 426 Y C -1.851 174.209 175.900 0.267 0.000 1.165 426 Y CA -2.694 55.530 58.100 0.206 0.000 1.473 426 Y CB -0.928 37.613 38.460 0.134 0.000 1.224 426 Y HN 0.102 nan 8.280 nan 0.000 0.533 427 P HA 0.185 nan 4.420 nan 0.000 0.307 427 P C 0.293 177.631 177.300 0.063 0.000 1.306 427 P CA -0.125 62.977 63.100 0.002 0.000 0.742 427 P CB 1.114 32.944 31.700 0.217 0.000 1.349 428 V N -2.588 117.382 119.914 0.093 0.000 3.134 428 V HA 0.154 4.274 4.120 -0.000 0.000 0.222 428 V C 0.688 176.997 176.094 0.358 0.000 1.247 428 V CA 0.826 63.263 62.300 0.228 0.000 1.281 428 V CB -0.277 31.653 31.823 0.179 0.000 1.169 428 V HN 0.826 nan 8.190 nan 0.000 0.512 429 S N 0.521 116.455 115.700 0.390 0.000 3.657 429 S HA -0.135 4.335 4.470 -0.000 0.000 0.793 429 S C -0.544 174.170 174.600 0.189 0.000 1.375 429 S CA 0.607 58.892 58.200 0.142 0.000 1.212 429 S CB -0.253 62.933 63.200 -0.023 0.000 0.468 429 S HN 0.717 nan 8.310 nan 0.000 0.550 430 K N 1.434 121.748 120.400 -0.143 0.000 2.328 430 K HA 0.731 5.051 4.320 -0.000 0.000 0.246 430 K C -1.199 175.286 176.600 -0.191 0.000 0.955 430 K CA -0.695 55.551 56.287 -0.067 0.000 0.817 430 K CB 1.230 33.546 32.500 -0.308 0.000 1.208 430 K HN 0.541 nan 8.250 nan 0.000 0.432 448 K N 0.210 120.630 120.400 0.034 0.000 2.076 448 K HA 0.093 4.413 4.320 -0.000 0.000 0.204 448 K C 0.804 177.406 176.600 0.002 0.000 1.051 448 K CA 0.799 57.098 56.287 0.020 0.000 0.949 448 K CB 0.228 32.742 32.500 0.023 0.000 0.726 448 K HN 0.053 nan 8.250 nan 0.000 0.443 449 L N 1.249 122.475 121.223 0.006 0.000 2.998 449 L HA 0.047 4.387 4.340 -0.000 0.000 0.234 449 L C 1.106 177.910 176.870 -0.111 0.000 1.350 449 L CA 0.262 55.076 54.840 -0.043 0.000 1.202 449 L CB -0.444 41.663 42.059 0.079 0.000 1.583 449 L HN 0.163 nan 8.230 nan 0.000 0.456 450 H N -0.510 118.443 119.070 -0.196 0.000 2.352 450 H HA -0.189 4.367 4.556 -0.000 0.000 0.299 450 H C 1.749 176.952 175.328 -0.209 0.000 1.097 450 H CA 2.382 58.336 56.048 -0.157 0.000 1.311 450 H CB 0.509 30.196 29.762 -0.125 0.000 1.377 450 H HN 0.574 nan 8.280 nan 0.000 0.504 451 E N -0.623 119.411 120.200 -0.276 0.000 2.208 451 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 451 E C 0.347 176.823 176.600 -0.207 0.000 0.988 451 E CA 0.656 56.869 56.400 -0.311 0.000 0.828 451 E CB 0.158 29.564 29.700 -0.491 0.000 0.763 451 E HN 0.647 nan 8.360 nan 0.000 0.478 452 Y N 0.302 120.623 120.300 0.035 0.000 2.645 452 Y HA 0.224 4.774 4.550 -0.000 0.000 0.307 452 Y C 0.980 176.886 175.900 0.011 0.000 1.151 452 Y CA -0.236 57.878 58.100 0.023 0.000 1.291 452 Y CB -0.597 37.873 38.460 0.017 0.000 1.135 452 Y HN 0.102 nan 8.280 nan 0.000 0.523 453 N N -2.050 116.692 118.700 0.071 0.000 2.113 453 N HA -0.066 4.674 4.740 -0.000 0.000 0.236 453 N C 0.945 176.502 175.510 0.078 0.000 1.263 453 N CA 0.618 53.699 53.050 0.050 0.000 0.831 453 N CB -0.107 38.357 38.487 -0.038 0.000 1.259 453 N HN -0.086 nan 8.380 nan 0.000 0.469 454 T N 0.193 114.753 114.554 0.010 0.000 3.051 454 T HA -0.044 4.306 4.350 -0.000 0.000 0.269 454 T C 1.255 175.993 174.700 0.064 0.000 1.127 454 T CA 1.102 63.209 62.100 0.012 0.000 1.107 454 T CB -0.123 68.733 68.868 -0.020 0.000 0.898 454 T HN 0.361 nan 8.240 nan 0.000 0.517 455 Q N -0.031 119.829 119.800 0.101 0.000 2.163 455 Q HA 0.189 4.529 4.340 -0.000 0.000 0.198 455 Q C 1.727 177.798 176.000 0.118 0.000 0.954 455 Q CA 0.645 56.508 55.803 0.100 0.000 0.851 455 Q CB -0.323 28.482 28.738 0.113 0.000 0.928 455 Q HN 0.516 nan 8.270 nan 0.000 0.459 456 F N 1.525 121.483 119.950 0.013 0.000 2.293 456 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 456 F C 2.287 178.093 175.800 0.010 0.000 1.086 456 F CA 1.344 59.349 58.000 0.010 0.000 1.375 456 F CB 0.171 39.175 39.000 0.006 0.000 1.045 456 F HN 0.035 nan 8.300 nan 0.000 0.516 457 Q N 0.282 120.146 119.800 0.107 0.000 2.016 457 Q HA -0.215 4.125 4.340 -0.000 0.000 0.200 457 Q C 1.838 177.814 176.000 -0.039 0.000 0.978 457 Q CA 2.172 57.989 55.803 0.022 0.000 0.833 457 Q CB -0.101 28.662 28.738 0.041 0.000 0.895 457 Q HN 0.319 nan 8.270 nan 0.000 0.427 458 E N -0.772 119.419 120.200 -0.014 0.000 2.415 458 E HA 0.046 4.396 4.350 -0.000 0.000 0.197 458 E C 1.242 177.830 176.600 -0.021 0.000 1.007 458 E CA 0.310 56.702 56.400 -0.012 0.000 0.890 458 E CB 0.262 29.967 29.700 0.009 0.000 0.891 458 E HN 0.222 nan 8.360 nan 0.000 0.496 459 K N -0.368 120.010 120.400 -0.036 0.000 2.116 459 K HA 0.043 4.363 4.320 -0.000 0.000 0.203 459 K C 2.077 178.641 176.600 -0.061 0.000 1.052 459 K CA 1.072 57.335 56.287 -0.039 0.000 0.952 459 K CB -0.045 32.433 32.500 -0.037 0.000 0.729 459 K HN -0.013 nan 8.250 nan 0.000 0.446 460 S N 0.285 115.893 115.700 -0.153 0.000 2.453 460 S HA -0.008 4.462 4.470 -0.000 0.000 0.231 460 S C 1.798 176.354 174.600 -0.073 0.000 1.005 460 S CA 0.508 58.613 58.200 -0.158 0.000 0.949 460 S CB -0.129 62.805 63.200 -0.444 0.000 0.774 460 S HN 0.279 nan 8.310 nan 0.000 0.510 461 R N 0.819 121.281 120.500 -0.063 0.000 2.094 461 R HA -0.078 4.262 4.340 -0.000 0.000 0.239 461 R C 2.158 178.453 176.300 -0.008 0.000 1.137 461 R CA 1.658 57.739 56.100 -0.032 0.000 0.943 461 R CB -0.341 29.948 30.300 -0.018 0.000 0.850 461 R HN 0.448 nan 8.270 nan 0.000 0.433 462 E N -0.583 119.625 120.200 0.013 0.000 2.285 462 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 462 E C 1.574 178.225 176.600 0.084 0.000 0.997 462 E CA 0.544 56.966 56.400 0.037 0.000 0.845 462 E CB 0.003 29.723 29.700 0.034 0.000 0.782 462 E HN 0.334 nan 8.360 nan 0.000 0.491 463 Y N 1.633 121.902 120.300 -0.052 0.000 2.395 463 Y HA -0.089 4.461 4.550 -0.000 0.000 0.293 463 Y C 1.051 176.944 175.900 -0.013 0.000 1.123 463 Y CA 1.109 59.184 58.100 -0.042 0.000 1.227 463 Y CB 0.214 38.624 38.460 -0.083 0.000 1.012 463 Y HN -0.099 nan 8.280 nan 0.000 0.552 464 D N -0.732 119.584 120.400 -0.140 0.000 2.340 464 D HA 0.022 4.662 4.640 -0.000 0.000 0.220 464 D C 1.738 177.999 176.300 -0.065 0.000 1.039 464 D CA 0.368 54.263 54.000 -0.176 0.000 0.866 464 D CB 0.187 40.905 40.800 -0.137 0.000 0.913 464 D HN 0.275 nan 8.370 nan 0.000 0.523 465 R N -0.377 120.111 120.500 -0.019 0.000 2.225 465 R HA 0.258 4.598 4.340 -0.000 0.000 0.194 465 R C 2.102 178.424 176.300 0.035 0.000 0.957 465 R CA -0.020 56.087 56.100 0.012 0.000 1.042 465 R CB -0.158 30.150 30.300 0.015 0.000 1.004 465 R HN 0.228 nan 8.270 nan 0.000 0.509 466 L N -0.456 120.796 121.223 0.049 0.000 2.131 466 L HA -0.045 4.295 4.340 -0.000 0.000 0.206 466 L C 2.141 179.054 176.870 0.072 0.000 1.087 466 L CA 0.944 55.827 54.840 0.073 0.000 0.767 466 L CB -0.377 41.744 42.059 0.104 0.000 0.917 466 L HN 0.050 nan 8.230 nan 0.000 0.441 467 Y N 0.681 120.918 120.300 -0.106 0.000 2.403 467 Y HA -0.280 4.270 4.550 -0.000 0.000 0.291 467 Y C 2.505 178.422 175.900 0.028 0.000 1.143 467 Y CA 1.391 59.417 58.100 -0.124 0.000 1.257 467 Y CB 0.181 38.445 38.460 -0.328 0.000 0.984 467 Y HN 0.169 nan 8.280 nan 0.000 0.550 468 E N 0.605 120.875 120.200 0.116 0.000 2.008 468 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 468 E C 2.014 178.657 176.600 0.072 0.000 0.986 468 E CA 1.540 57.994 56.400 0.090 0.000 0.807 468 E CB -0.339 29.397 29.700 0.059 0.000 0.766 468 E HN 0.396 nan 8.360 nan 0.000 0.450 469 E N -0.800 119.442 120.200 0.070 0.000 2.147 469 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 469 E C 1.950 178.606 176.600 0.094 0.000 1.005 469 E CA 1.433 57.874 56.400 0.068 0.000 0.810 469 E CB -0.417 29.323 29.700 0.066 0.000 0.736 469 E HN 0.372 nan 8.360 nan 0.000 0.460 470 Y N 0.199 120.463 120.300 -0.061 0.000 2.109 470 Y HA -0.219 4.331 4.550 -0.000 0.000 0.285 470 Y C 2.459 178.329 175.900 -0.051 0.000 1.131 470 Y CA 2.053 60.107 58.100 -0.077 0.000 1.121 470 Y CB -0.570 37.721 38.460 -0.283 0.000 0.987 470 Y HN -0.020 nan 8.280 nan 0.000 0.495 471 T N 0.716 115.295 114.554 0.042 0.000 2.684 471 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 471 T C 2.006 176.692 174.700 -0.025 0.000 1.036 471 T CA 1.720 63.819 62.100 -0.003 0.000 1.148 471 T CB -0.286 68.617 68.868 0.058 0.000 0.863 471 T HN 0.267 nan 8.240 nan 0.000 0.436 472 R N 0.145 120.646 120.500 0.001 0.000 2.073 472 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 472 R C 2.648 178.926 176.300 -0.036 0.000 1.134 472 R CA 1.746 57.841 56.100 -0.009 0.000 0.952 472 R CB -0.575 29.730 30.300 0.009 0.000 0.850 472 R HN 0.326 nan 8.270 nan 0.000 0.433 473 T N -0.150 114.385 114.554 -0.033 0.000 2.759 473 T HA -0.150 4.199 4.350 -0.000 0.000 0.269 473 T C 1.843 176.446 174.700 -0.162 0.000 1.042 473 T CA 1.628 63.697 62.100 -0.052 0.000 1.140 473 T CB -0.228 68.660 68.868 0.034 0.000 0.864 473 T HN 0.213 nan 8.240 nan 0.000 0.455 474 S N 0.568 116.125 115.700 -0.238 0.000 2.348 474 S HA -0.153 4.317 4.470 -0.000 0.000 0.221 474 S C 2.217 176.683 174.600 -0.223 0.000 1.033 474 S CA 1.372 59.350 58.200 -0.370 0.000 1.010 474 S CB -0.316 62.661 63.200 -0.373 0.000 0.891 474 S HN 0.521 nan 8.310 nan 0.000 0.442 475 Q N 0.329 120.047 119.800 -0.136 0.000 2.045 475 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 475 Q C 2.262 178.212 176.000 -0.084 0.000 0.991 475 Q CA 2.002 57.752 55.803 -0.089 0.000 0.851 475 Q CB -0.246 28.460 28.738 -0.052 0.000 0.911 475 Q HN 0.611 nan 8.270 nan 0.000 0.418 476 E N 0.314 120.466 120.200 -0.079 0.000 2.077 476 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 476 E C 1.883 178.440 176.600 -0.072 0.000 0.989 476 E CA 0.833 57.196 56.400 -0.060 0.000 0.800 476 E CB -0.013 29.660 29.700 -0.045 0.000 0.746 476 E HN 0.321 nan 8.360 nan 0.000 0.452 477 I N 0.478 120.981 120.570 -0.112 0.000 2.179 477 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 477 I C 2.567 178.624 176.117 -0.099 0.000 1.088 477 I CA 1.027 62.256 61.300 -0.119 0.000 1.357 477 I CB -0.131 37.748 38.000 -0.201 0.000 1.051 477 I HN 0.168 nan 8.210 nan 0.000 0.409 478 Q N 0.692 120.424 119.800 -0.113 0.000 2.170 478 Q HA -0.188 4.152 4.340 -0.000 0.000 0.203 478 Q C 2.094 178.060 176.000 -0.058 0.000 0.976 478 Q CA 1.781 57.531 55.803 -0.088 0.000 0.858 478 Q CB -0.229 28.453 28.738 -0.093 0.000 0.907 478 Q HN 0.418 nan 8.270 nan 0.000 0.433 479 M N -0.307 119.262 119.600 -0.053 0.000 2.065 479 M HA -0.225 4.255 4.480 -0.000 0.000 0.259 479 M C 2.013 178.299 176.300 -0.024 0.000 1.069 479 M CA 1.903 57.181 55.300 -0.037 0.000 1.110 479 M CB -0.220 32.360 32.600 -0.034 0.000 1.328 479 M HN 0.055 nan 8.290 nan 0.000 0.405 480 K N -0.349 120.039 120.400 -0.020 0.000 2.103 480 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 480 K C 2.018 178.625 176.600 0.011 0.000 1.048 480 K CA 1.232 57.522 56.287 0.005 0.000 0.930 480 K CB -0.196 32.303 32.500 -0.001 0.000 0.716 480 K HN 0.361 nan 8.250 nan 0.000 0.444 481 R N 0.167 120.659 120.500 -0.013 0.000 2.083 481 R HA -0.112 4.228 4.340 -0.000 0.000 0.237 481 R C 2.513 178.814 176.300 0.002 0.000 1.137 481 R CA 1.987 58.081 56.100 -0.010 0.000 0.951 481 R CB -0.833 29.448 30.300 -0.032 0.000 0.851 481 R HN 0.385 nan 8.270 nan 0.000 0.434 482 T N -1.586 112.962 114.554 -0.010 0.000 3.055 482 T HA 0.139 4.489 4.350 -0.000 0.000 0.265 482 T C 1.993 176.685 174.700 -0.014 0.000 1.111 482 T CA 0.749 62.841 62.100 -0.014 0.000 1.118 482 T CB 0.118 68.971 68.868 -0.025 0.000 0.909 482 T HN 0.231 nan 8.240 nan 0.000 0.501 483 A N 1.637 124.453 122.820 -0.006 0.000 1.898 483 A HA 0.254 4.574 4.320 -0.000 0.000 0.214 483 A C 2.285 179.908 177.584 0.065 0.000 1.183 483 A CA 0.741 52.763 52.037 -0.025 0.000 0.622 483 A CB -0.734 18.261 19.000 -0.008 0.000 0.824 483 A HN 0.509 nan 8.150 nan 0.000 0.444 484 I N -0.118 120.545 120.570 0.155 0.000 2.151 484 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 484 I C 2.493 178.703 176.117 0.155 0.000 1.080 484 I CA 1.896 63.327 61.300 0.219 0.000 1.339 484 I CB -0.456 37.612 38.000 0.114 0.000 1.039 484 I HN 0.440 nan 8.210 nan 0.000 0.409 485 E N 0.626 120.870 120.200 0.073 0.000 2.097 485 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 485 E C 2.277 178.902 176.600 0.041 0.000 1.000 485 E CA 1.567 57.994 56.400 0.045 0.000 0.804 485 E CB -0.233 29.477 29.700 0.015 0.000 0.740 485 E HN 0.568 nan 8.360 nan 0.000 0.454 486 A N 0.253 123.075 122.820 0.003 0.000 1.969 486 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 486 A C 1.822 179.394 177.584 -0.021 0.000 1.169 486 A CA 0.876 52.884 52.037 -0.049 0.000 0.635 486 A CB -0.532 18.386 19.000 -0.137 0.000 0.810 486 A HN 0.148 nan 8.150 nan 0.000 0.445 487 F N 1.377 121.334 119.950 0.010 0.000 2.051 487 F HA -0.192 4.335 4.527 -0.000 0.000 0.296 487 F C 2.348 178.161 175.800 0.022 0.000 1.122 487 F CA 1.726 59.735 58.000 0.014 0.000 1.201 487 F CB -0.623 38.377 39.000 0.000 0.000 0.978 487 F HN 0.269 nan 8.300 nan 0.000 0.472 488 N N 0.215 119.049 118.700 0.224 0.000 2.091 488 N HA -0.251 4.489 4.740 -0.000 0.000 0.193 488 N C 1.822 177.398 175.510 0.109 0.000 1.021 488 N CA 1.695 54.821 53.050 0.127 0.000 0.862 488 N CB -0.641 37.895 38.487 0.081 0.000 1.018 488 N HN 0.273 nan 8.380 nan 0.000 0.429 489 E N 0.671 120.926 120.200 0.092 0.000 2.106 489 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 489 E C 1.641 178.288 176.600 0.079 0.000 0.984 489 E CA 1.216 57.653 56.400 0.062 0.000 0.806 489 E CB -0.280 29.439 29.700 0.031 0.000 0.750 489 E HN 0.313 nan 8.360 nan 0.000 0.458 490 T N 0.359 114.984 114.554 0.117 0.000 2.737 490 T HA -0.064 4.286 4.350 -0.000 0.000 0.265 490 T C 1.965 176.824 174.700 0.264 0.000 1.038 490 T CA 1.227 63.436 62.100 0.181 0.000 1.144 490 T CB -0.310 68.683 68.868 0.209 0.000 0.866 490 T HN 0.114 nan 8.240 nan 0.000 0.434 491 I N 0.965 121.670 120.570 0.225 0.000 2.194 491 I HA -0.219 3.951 4.170 -0.000 0.000 0.246 491 I C 2.428 178.643 176.117 0.164 0.000 1.093 491 I CA 1.452 62.866 61.300 0.190 0.000 1.355 491 I CB -0.206 37.864 38.000 0.117 0.000 1.046 491 I HN 0.173 nan 8.210 nan 0.000 0.413 492 K N 0.120 120.590 120.400 0.116 0.000 2.362 492 K HA -0.075 4.245 4.320 -0.000 0.000 0.200 492 K C 1.890 178.528 176.600 0.062 0.000 1.046 492 K CA 0.980 57.313 56.287 0.077 0.000 0.952 492 K CB 0.033 32.563 32.500 0.050 0.000 0.753 492 K HN 0.418 nan 8.250 nan 0.000 0.466 493 I N -0.438 120.172 120.570 0.066 0.000 2.296 493 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 493 I C 1.796 177.878 176.117 -0.058 0.000 1.087 493 I CA 1.034 62.312 61.300 -0.037 0.000 1.393 493 I CB -0.262 37.658 38.000 -0.133 0.000 1.093 493 I HN 0.012 nan 8.210 nan 0.000 0.421 494 F N 1.787 121.743 119.950 0.009 0.000 2.134 494 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 494 F C 2.553 178.362 175.800 0.014 0.000 1.097 494 F CA 1.500 59.505 58.000 0.009 0.000 1.264 494 F CB -0.429 38.578 39.000 0.012 0.000 1.001 494 F HN 0.067 nan 8.300 nan 0.000 0.479 495 E N 0.105 120.428 120.200 0.205 0.000 2.033 495 E HA -0.276 4.074 4.350 -0.000 0.000 0.199 495 E C 2.058 178.706 176.600 0.080 0.000 1.011 495 E CA 1.650 58.124 56.400 0.122 0.000 0.815 495 E CB -0.378 29.377 29.700 0.092 0.000 0.755 495 E HN 0.486 nan 8.360 nan 0.000 0.451 496 E N 0.214 120.443 120.200 0.048 0.000 2.331 496 E HA -0.235 4.115 4.350 -0.000 0.000 0.199 496 E C 2.001 178.596 176.600 -0.007 0.000 1.008 496 E CA 0.631 57.040 56.400 0.014 0.000 0.843 496 E CB 0.058 29.754 29.700 -0.006 0.000 0.761 496 E HN 0.106 nan 8.360 nan 0.000 0.507 497 Q N -0.275 119.522 119.800 -0.004 0.000 2.245 497 Q HA -0.099 4.241 4.340 -0.000 0.000 0.201 497 Q C 1.916 177.929 176.000 0.020 0.000 0.955 497 Q CA 1.188 56.975 55.803 -0.026 0.000 0.870 497 Q CB -0.121 28.591 28.738 -0.044 0.000 0.945 497 Q HN 0.270 nan 8.270 nan 0.000 0.461 498 C N 0.180 119.525 119.300 0.075 0.000 2.436 498 C HA -0.114 4.346 4.460 -0.000 0.000 0.277 498 C C 2.475 177.492 174.990 0.044 0.000 1.241 498 C CA 0.793 59.870 59.018 0.098 0.000 1.721 498 C CB -0.921 26.906 27.740 0.146 0.000 2.043 498 C HN 0.529 nan 8.230 nan 0.000 0.472 499 Q N 0.840 120.662 119.800 0.038 0.000 2.096 499 Q HA -0.161 4.179 4.340 -0.000 0.000 0.208 499 Q C 2.147 178.161 176.000 0.023 0.000 0.993 499 Q CA 2.383 58.204 55.803 0.031 0.000 0.862 499 Q CB -0.912 27.844 28.738 0.030 0.000 0.915 499 Q HN 0.708 nan 8.270 nan 0.000 0.416 500 T N 0.074 114.612 114.554 -0.026 0.000 3.113 500 T HA -0.122 4.228 4.350 -0.000 0.000 0.263 500 T C 1.472 176.093 174.700 -0.133 0.000 1.143 500 T CA 1.216 63.244 62.100 -0.121 0.000 1.090 500 T CB -0.068 68.671 68.868 -0.215 0.000 0.922 500 T HN 0.539 nan 8.240 nan 0.000 0.521 501 Q N 0.661 120.436 119.800 -0.042 0.000 2.462 501 Q HA 0.235 4.575 4.340 -0.000 0.000 0.224 501 Q C 1.828 177.819 176.000 -0.014 0.000 0.911 501 Q CA 0.227 56.010 55.803 -0.034 0.000 0.925 501 Q CB -0.158 28.562 28.738 -0.029 0.000 1.063 501 Q HN 0.192 nan 8.270 nan 0.000 0.572 502 E N 1.271 121.453 120.200 -0.030 0.000 2.012 502 E HA -0.060 4.290 4.350 -0.000 0.000 0.197 502 E C 0.358 176.987 176.600 0.048 0.000 1.007 502 E CA 0.886 57.265 56.400 -0.034 0.000 0.816 502 E CB -0.025 29.649 29.700 -0.042 0.000 0.762 502 E HN 0.089 nan 8.360 nan 0.000 0.451 503 R N -0.338 120.220 120.500 0.097 0.000 2.570 503 R HA -0.078 4.262 4.340 -0.000 0.000 0.277 503 R C -0.270 176.231 176.300 0.334 0.000 1.039 503 R CA 0.545 56.749 56.100 0.173 0.000 1.065 503 R CB -0.084 30.334 30.300 0.197 0.000 0.964 503 R HN 0.392 nan 8.270 nan 0.000 0.428 504 Y N -0.456 119.860 120.300 0.027 0.000 3.289 504 Y HA -0.397 4.153 4.550 -0.000 0.000 0.420 504 Y C 1.561 177.367 175.900 -0.156 0.000 1.397 504 Y CA 1.681 59.740 58.100 -0.068 0.000 1.969 504 Y CB -1.528 36.856 38.460 -0.127 0.000 0.897 504 Y HN 0.724 nan 8.280 nan 0.000 0.437 505 S N -1.167 114.593 115.700 0.099 0.000 2.559 505 S HA 0.225 4.695 4.470 -0.000 0.000 0.226 505 S C 1.292 175.968 174.600 0.127 0.000 1.030 505 S CA 0.302 58.540 58.200 0.062 0.000 0.956 505 S CB 0.533 63.715 63.200 -0.030 0.000 0.900 505 S HN 0.379 nan 8.310 nan 0.000 0.510 506 K N 1.089 121.556 120.400 0.111 0.000 2.228 506 K HA 0.181 4.501 4.320 -0.000 0.000 0.202 506 K C 0.958 177.634 176.600 0.126 0.000 1.051 506 K CA 0.887 57.224 56.287 0.084 0.000 0.960 506 K CB 0.129 32.655 32.500 0.043 0.000 0.743 506 K HN 0.184 nan 8.250 nan 0.000 0.458 507 E N -0.414 119.908 120.200 0.203 0.000 2.368 507 E HA -0.005 4.345 4.350 -0.000 0.000 0.188 507 E C -0.269 176.418 176.600 0.143 0.000 1.061 507 E CA 0.301 56.790 56.400 0.148 0.000 0.933 507 E CB 0.436 30.190 29.700 0.090 0.000 1.091 507 E HN 0.352 nan 8.360 nan 0.000 0.458 508 Y N -1.737 118.623 120.300 0.101 0.000 2.563 508 Y HA 0.255 4.805 4.550 -0.000 0.000 0.273 508 Y C 1.456 177.499 175.900 0.239 0.000 1.034 508 Y CA -0.553 57.685 58.100 0.230 0.000 1.217 508 Y CB 0.314 38.948 38.460 0.289 0.000 1.380 508 Y HN -0.005 nan 8.280 nan 0.000 0.568 509 I N 0.374 121.092 120.570 0.248 0.000 3.334 509 I HA -0.135 4.035 4.170 -0.000 0.000 0.282 509 I C 0.968 177.161 176.117 0.126 0.000 1.313 509 I CA 1.528 62.914 61.300 0.143 0.000 1.396 509 I CB 0.273 38.315 38.000 0.071 0.000 1.054 509 I HN 0.258 nan 8.210 nan 0.000 0.495 510 E N -0.647 119.628 120.200 0.124 0.000 2.399 510 E HA 0.005 4.355 4.350 -0.000 0.000 0.206 510 E C 1.837 178.466 176.600 0.048 0.000 0.812 510 E CA -0.176 56.264 56.400 0.067 0.000 1.138 510 E CB 0.139 29.856 29.700 0.029 0.000 1.140 510 E HN 0.122 nan 8.360 nan 0.000 0.536 511 K N 0.447 120.868 120.400 0.036 0.000 2.025 511 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 511 K C 1.538 178.102 176.600 -0.060 0.000 1.049 511 K CA 1.115 57.358 56.287 -0.074 0.000 0.933 511 K CB -0.086 32.275 32.500 -0.233 0.000 0.714 511 K HN 0.068 nan 8.250 nan 0.000 0.438 512 F N 1.416 121.375 119.950 0.014 0.000 2.451 512 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 512 F C 2.226 178.038 175.800 0.021 0.000 1.101 512 F CA 0.945 58.965 58.000 0.033 0.000 1.436 512 F CB 0.007 39.047 39.000 0.067 0.000 1.074 512 F HN -0.049 nan 8.300 nan 0.000 0.553 513 K N 0.121 120.626 120.400 0.175 0.000 2.283 513 K HA -0.098 4.222 4.320 -0.000 0.000 0.202 513 K C 1.580 178.214 176.600 0.056 0.000 1.048 513 K CA 1.075 57.423 56.287 0.101 0.000 0.948 513 K CB 0.080 32.623 32.500 0.073 0.000 0.742 513 K HN 0.288 nan 8.250 nan 0.000 0.458 514 R N -0.862 119.654 120.500 0.028 0.000 2.369 514 R HA 0.102 4.442 4.340 -0.000 0.000 0.210 514 R C 1.037 177.326 176.300 -0.018 0.000 0.881 514 R CA -0.213 55.886 56.100 -0.001 0.000 1.031 514 R CB 0.309 30.598 30.300 -0.018 0.000 1.184 514 R HN -0.042 nan 8.270 nan 0.000 0.581 515 E N 1.062 121.239 120.200 -0.039 0.000 2.517 515 E HA -0.114 4.236 4.350 -0.000 0.000 0.207 515 E C 1.045 177.628 176.600 -0.028 0.000 1.144 515 E CA 1.120 57.479 56.400 -0.068 0.000 0.920 515 E CB -0.108 29.504 29.700 -0.146 0.000 0.867 515 E HN 0.607 nan 8.360 nan 0.000 0.580 516 G N 1.481 110.278 108.800 -0.004 0.000 2.304 516 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.252 516 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.252 516 G C 0.476 175.391 174.900 0.025 0.000 1.014 516 G CA 0.374 45.478 45.100 0.007 0.000 0.619 516 G HN 0.400 nan 8.290 nan 0.000 0.525 517 N N 0.712 119.437 118.700 0.041 0.000 2.664 517 N HA 0.288 5.028 4.740 -0.000 0.000 0.257 517 N C 0.635 176.225 175.510 0.132 0.000 1.108 517 N CA -0.089 53.005 53.050 0.073 0.000 0.822 517 N CB 0.837 39.367 38.487 0.072 0.000 1.199 517 N HN 0.571 nan 8.380 nan 0.000 0.529 518 E N 1.762 122.030 120.200 0.114 0.000 3.607 518 E HA 0.054 4.404 4.350 -0.000 0.000 0.550 518 E C 0.400 177.066 176.600 0.111 0.000 0.246 518 E CA -0.113 56.369 56.400 0.136 0.000 3.269 518 E CB 0.281 30.036 29.700 0.091 0.000 2.315 518 E HN 0.371 nan 8.360 nan 0.000 0.350 519 K N -0.430 120.011 120.400 0.067 0.000 3.686 519 K HA -0.383 3.937 4.320 -0.000 0.000 0.314 519 K C 1.696 178.309 176.600 0.021 0.000 0.792 519 K CA 1.997 58.309 56.287 0.042 0.000 1.352 519 K CB -0.929 31.596 32.500 0.041 0.000 1.444 519 K HN 0.307 nan 8.250 nan 0.000 0.456 520 E N 1.424 121.639 120.200 0.025 0.000 2.106 520 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 520 E C 1.614 178.139 176.600 -0.125 0.000 0.984 520 E CA 1.574 57.945 56.400 -0.048 0.000 0.806 520 E CB -0.016 29.657 29.700 -0.045 0.000 0.750 520 E HN 0.539 nan 8.360 nan 0.000 0.458 521 I N 0.215 120.725 120.570 -0.101 0.000 2.916 521 I HA -0.198 3.972 4.170 -0.000 0.000 0.267 521 I C 1.810 177.906 176.117 -0.036 0.000 1.263 521 I CA 0.881 62.122 61.300 -0.098 0.000 1.471 521 I CB -0.270 37.721 38.000 -0.017 0.000 1.089 521 I HN 0.110 nan 8.210 nan 0.000 0.468 522 Q N 0.287 120.080 119.800 -0.012 0.000 2.391 522 Q HA 0.128 4.468 4.340 -0.000 0.000 0.211 522 Q C 1.806 177.824 176.000 0.030 0.000 0.908 522 Q CA 0.168 55.983 55.803 0.019 0.000 0.920 522 Q CB 0.311 29.064 28.738 0.025 0.000 1.056 522 Q HN 0.340 nan 8.270 nan 0.000 0.523 523 R N 0.075 120.576 120.500 0.001 0.000 2.310 523 R HA 0.155 4.495 4.340 -0.000 0.000 0.202 523 R C 1.340 177.647 176.300 0.013 0.000 0.933 523 R CA 0.475 56.574 56.100 -0.002 0.000 1.054 523 R CB 0.143 30.418 30.300 -0.042 0.000 0.985 523 R HN 0.333 nan 8.270 nan 0.000 0.489 524 I N 0.273 120.842 120.570 -0.002 0.000 2.429 524 I HA -0.115 4.055 4.170 -0.000 0.000 0.247 524 I C 1.905 178.064 176.117 0.071 0.000 1.099 524 I CA 0.510 61.808 61.300 -0.004 0.000 1.422 524 I CB -0.065 37.886 38.000 -0.081 0.000 1.112 524 I HN -0.044 nan 8.210 nan 0.000 0.430 525 M N -0.116 119.535 119.600 0.085 0.000 2.202 525 M HA -0.274 4.205 4.480 -0.000 0.000 0.262 525 M C 2.243 178.640 176.300 0.162 0.000 1.063 525 M CA 1.778 57.165 55.300 0.145 0.000 1.097 525 M CB -1.753 30.919 32.600 0.120 0.000 1.382 525 M HN 0.304 nan 8.290 nan 0.000 0.413 526 H N 0.718 119.817 119.070 0.049 0.000 2.353 526 H HA -0.150 4.406 4.556 -0.000 0.000 0.298 526 H C 2.047 177.396 175.328 0.034 0.000 1.103 526 H CA 2.266 58.331 56.048 0.028 0.000 1.293 526 H CB -0.052 29.717 29.762 0.012 0.000 1.372 526 H HN 0.434 nan 8.280 nan 0.000 0.501 527 N N -0.751 118.065 118.700 0.194 0.000 2.166 527 N HA -0.218 4.522 4.740 -0.000 0.000 0.186 527 N C 1.775 177.356 175.510 0.119 0.000 1.019 527 N CA 1.309 54.442 53.050 0.138 0.000 0.856 527 N CB -0.298 38.258 38.487 0.115 0.000 0.993 527 N HN 0.449 nan 8.380 nan 0.000 0.426 528 Y N 1.917 122.217 120.300 -0.001 0.000 2.293 528 Y HA -0.099 4.451 4.550 -0.000 0.000 0.291 528 Y C 1.575 177.453 175.900 -0.036 0.000 1.137 528 Y CA 1.376 59.470 58.100 -0.010 0.000 1.202 528 Y CB -0.448 38.009 38.460 -0.005 0.000 0.990 528 Y HN 0.038 nan 8.280 nan 0.000 0.537 529 D N -0.092 120.214 120.400 -0.157 0.000 2.117 529 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 529 D C 2.048 178.193 176.300 -0.258 0.000 0.982 529 D CA 1.373 55.207 54.000 -0.276 0.000 0.828 529 D CB -0.114 40.545 40.800 -0.235 0.000 0.967 529 D HN 0.304 nan 8.370 nan 0.000 0.464 530 K N -0.147 120.130 120.400 -0.206 0.000 2.103 530 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 530 K C 1.886 178.423 176.600 -0.105 0.000 1.052 530 K CA 0.162 56.361 56.287 -0.145 0.000 0.945 530 K CB -0.118 32.330 32.500 -0.087 0.000 0.722 530 K HN 0.039 nan 8.250 nan 0.000 0.443 531 L N 2.147 123.333 121.223 -0.063 0.000 1.989 531 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 531 L C 2.149 178.967 176.870 -0.086 0.000 1.071 531 L CA 1.880 56.719 54.840 -0.001 0.000 0.749 531 L CB -0.548 41.573 42.059 0.104 0.000 0.890 531 L HN 0.023 nan 8.230 nan 0.000 0.431 532 K N -1.230 119.044 120.400 -0.209 0.000 2.155 532 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 532 K C 2.285 178.769 176.600 -0.194 0.000 1.052 532 K CA 1.142 57.290 56.287 -0.232 0.000 0.948 532 K CB -0.020 32.229 32.500 -0.417 0.000 0.728 532 K HN 0.393 nan 8.250 nan 0.000 0.448 533 S N 0.632 116.214 115.700 -0.197 0.000 2.383 533 S HA -0.150 4.320 4.470 -0.000 0.000 0.227 533 S C 2.044 176.549 174.600 -0.158 0.000 1.026 533 S CA 1.256 59.358 58.200 -0.163 0.000 0.981 533 S CB -0.064 63.042 63.200 -0.156 0.000 0.818 533 S HN 0.294 nan 8.310 nan 0.000 0.472 534 R N 0.904 121.297 120.500 -0.178 0.000 2.073 534 R HA 0.229 4.569 4.340 -0.000 0.000 0.229 534 R C 2.093 178.201 176.300 -0.321 0.000 1.120 534 R CA 1.601 57.556 56.100 -0.240 0.000 0.967 534 R CB -0.826 29.321 30.300 -0.255 0.000 0.862 534 R HN 0.540 nan 8.270 nan 0.000 0.436 535 I N 0.030 120.426 120.570 -0.290 0.000 2.163 535 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 535 I C 2.224 178.241 176.117 -0.167 0.000 1.085 535 I CA 1.565 62.723 61.300 -0.237 0.000 1.347 535 I CB -0.396 37.539 38.000 -0.108 0.000 1.044 535 I HN 0.161 nan 8.210 nan 0.000 0.408 536 S N 0.182 115.796 115.700 -0.142 0.000 2.374 536 S HA -0.235 4.234 4.470 -0.000 0.000 0.227 536 S C 1.877 176.402 174.600 -0.124 0.000 1.037 536 S CA 1.633 59.762 58.200 -0.118 0.000 1.024 536 S CB -0.289 62.846 63.200 -0.108 0.000 0.861 536 S HN 0.473 nan 8.310 nan 0.000 0.456 537 E N 0.636 120.755 120.200 -0.134 0.000 2.058 537 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 537 E C 2.002 178.526 176.600 -0.127 0.000 0.997 537 E CA 1.456 57.783 56.400 -0.121 0.000 0.801 537 E CB -0.363 29.267 29.700 -0.115 0.000 0.746 537 E HN 0.540 nan 8.360 nan 0.000 0.450 538 I N 0.833 121.317 120.570 -0.143 0.000 2.286 538 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 538 I C 2.360 178.373 176.117 -0.173 0.000 1.115 538 I CA 1.012 62.253 61.300 -0.099 0.000 1.392 538 I CB -0.328 37.616 38.000 -0.093 0.000 1.065 538 I HN 0.084 nan 8.210 nan 0.000 0.418 539 I N 0.876 121.353 120.570 -0.155 0.000 2.252 539 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 539 I C 2.014 178.008 176.117 -0.205 0.000 1.102 539 I CA 1.535 62.738 61.300 -0.162 0.000 1.385 539 I CB -0.430 37.507 38.000 -0.106 0.000 1.064 539 I HN 0.163 nan 8.210 nan 0.000 0.414 540 D N 0.392 120.688 120.400 -0.174 0.000 2.097 540 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 540 D C 2.373 178.536 176.300 -0.228 0.000 0.989 540 D CA 1.337 55.238 54.000 -0.165 0.000 0.827 540 D CB -0.216 40.513 40.800 -0.118 0.000 0.966 540 D HN 0.063 nan 8.370 nan 0.000 0.456 541 S N -0.364 115.175 115.700 -0.270 0.000 2.387 541 S HA -0.228 4.241 4.470 -0.000 0.000 0.230 541 S C 1.853 176.021 174.600 -0.720 0.000 1.035 541 S CA 1.266 59.260 58.200 -0.344 0.000 1.014 541 S CB -0.117 62.972 63.200 -0.185 0.000 0.836 541 S HN 0.236 nan 8.310 nan 0.000 0.466 542 R N 0.942 120.830 120.500 -1.020 0.000 2.062 542 R HA 0.041 4.381 4.340 -0.000 0.000 0.229 542 R C 2.469 178.520 176.300 -0.415 0.000 1.128 542 R CA 1.202 56.690 56.100 -1.020 0.000 0.960 542 R CB -0.235 29.601 30.300 -0.773 0.000 0.855 542 R HN 0.256 nan 8.270 nan 0.000 0.432 543 R N 0.524 120.848 120.500 -0.292 0.000 2.094 543 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 543 R C 2.306 178.525 176.300 -0.134 0.000 1.137 543 R CA 2.100 58.100 56.100 -0.167 0.000 0.943 543 R CB -0.171 30.050 30.300 -0.132 0.000 0.850 543 R HN 0.230 nan 8.270 nan 0.000 0.433 544 R N 0.042 120.457 120.500 -0.142 0.000 2.127 544 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 544 R C 2.301 178.559 176.300 -0.070 0.000 1.134 544 R CA 1.383 57.428 56.100 -0.092 0.000 0.975 544 R CB -0.403 29.848 30.300 -0.081 0.000 0.865 544 R HN 0.236 nan 8.270 nan 0.000 0.447 545 L N 1.313 122.481 121.223 -0.091 0.000 2.109 545 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 545 L C 1.712 178.566 176.870 -0.026 0.000 1.086 545 L CA 1.726 56.548 54.840 -0.029 0.000 0.760 545 L CB -0.183 41.892 42.059 0.025 0.000 0.910 545 L HN 0.099 nan 8.230 nan 0.000 0.437 546 E N 0.011 120.178 120.200 -0.055 0.000 2.028 546 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 546 E C 1.505 178.087 176.600 -0.029 0.000 0.988 546 E CA 1.416 57.794 56.400 -0.037 0.000 0.799 546 E CB -0.209 29.461 29.700 -0.050 0.000 0.755 546 E HN 0.714 nan 8.360 nan 0.000 0.447 547 E N 0.660 120.838 120.200 -0.037 0.000 2.438 547 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 547 E C 0.203 176.791 176.600 -0.020 0.000 1.110 547 E CA 0.468 56.852 56.400 -0.027 0.000 0.893 547 E CB 0.207 29.889 29.700 -0.030 0.000 0.990 547 E HN 0.128 nan 8.360 nan 0.000 0.490 548 D N 0.128 120.518 120.400 -0.017 0.000 2.431 548 D HA 0.044 4.684 4.640 -0.000 0.000 0.227 548 D C 1.514 177.810 176.300 -0.006 0.000 1.030 548 D CA -0.040 53.955 54.000 -0.009 0.000 0.897 548 D CB 0.259 41.056 40.800 -0.005 0.000 1.058 548 D HN 0.171 nan 8.370 nan 0.000 0.500 549 L N 1.534 122.753 121.223 -0.008 0.000 2.023 549 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 549 L C 2.044 178.908 176.870 -0.011 0.000 1.073 549 L CA 1.858 56.691 54.840 -0.011 0.000 0.745 549 L CB -0.433 41.620 42.059 -0.011 0.000 0.900 549 L HN -0.118 nan 8.230 nan 0.000 0.435 550 K N 0.658 121.052 120.400 -0.009 0.000 2.160 550 K HA -0.248 4.072 4.320 -0.000 0.000 0.206 550 K C 1.843 178.444 176.600 0.002 0.000 1.047 550 K CA 2.181 58.465 56.287 -0.005 0.000 0.930 550 K CB -0.415 32.081 32.500 -0.007 0.000 0.720 550 K HN 0.551 nan 8.250 nan 0.000 0.450 551 K N -0.471 119.929 120.400 0.000 0.000 2.379 551 K HA 0.087 4.407 4.320 -0.000 0.000 0.194 551 K C 2.056 178.662 176.600 0.010 0.000 1.031 551 K CA 0.285 56.575 56.287 0.005 0.000 1.037 551 K CB 0.347 32.847 32.500 0.001 0.000 0.824 551 K HN 0.114 nan 8.250 nan 0.000 0.516 552 Q N 0.474 120.277 119.800 0.006 0.000 2.165 552 Q HA 0.129 4.468 4.340 -0.000 0.000 0.197 552 Q C 2.048 178.060 176.000 0.021 0.000 0.952 552 Q CA 1.189 56.996 55.803 0.007 0.000 0.848 552 Q CB -0.021 28.712 28.738 -0.009 0.000 0.931 552 Q HN 0.443 nan 8.270 nan 0.000 0.470 553 A N 1.292 124.118 122.820 0.010 0.000 1.859 553 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 553 A C 2.313 179.949 177.584 0.087 0.000 1.198 553 A CA 2.320 54.373 52.037 0.027 0.000 0.629 553 A CB -1.077 17.925 19.000 0.004 0.000 0.830 553 A HN 0.448 nan 8.150 nan 0.000 0.446 554 A N -0.913 121.939 122.820 0.053 0.000 1.903 554 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 554 A C 2.015 179.631 177.584 0.054 0.000 1.191 554 A CA 2.096 54.163 52.037 0.049 0.000 0.638 554 A CB -0.629 18.387 19.000 0.027 0.000 0.823 554 A HN 0.508 nan 8.150 nan 0.000 0.451 555 E N -1.240 118.992 120.200 0.053 0.000 2.130 555 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 555 E C 1.756 178.395 176.600 0.066 0.000 0.998 555 E CA 1.712 58.141 56.400 0.049 0.000 0.806 555 E CB -0.404 29.322 29.700 0.044 0.000 0.738 555 E HN 0.808 nan 8.360 nan 0.000 0.459 556 Y N 1.132 121.407 120.300 -0.040 0.000 2.163 556 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 556 Y C 2.423 178.304 175.900 -0.031 0.000 1.136 556 Y CA 1.786 59.843 58.100 -0.071 0.000 1.147 556 Y CB -0.219 38.164 38.460 -0.128 0.000 0.987 556 Y HN -0.103 nan 8.280 nan 0.000 0.509 557 R N -0.039 120.419 120.500 -0.069 0.000 2.133 557 R HA -0.244 4.096 4.340 -0.000 0.000 0.247 557 R C 2.130 178.364 176.300 -0.109 0.000 1.151 557 R CA 1.870 57.902 56.100 -0.113 0.000 0.971 557 R CB -0.263 30.041 30.300 0.006 0.000 0.866 557 R HN 0.337 nan 8.270 nan 0.000 0.447 558 E N 0.695 120.859 120.200 -0.061 0.000 2.072 558 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 558 E C 1.813 178.388 176.600 -0.042 0.000 0.985 558 E CA 1.043 57.421 56.400 -0.036 0.000 0.801 558 E CB -0.102 29.592 29.700 -0.010 0.000 0.750 558 E HN 0.240 nan 8.360 nan 0.000 0.452 559 I N 1.008 121.545 120.570 -0.054 0.000 2.361 559 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 559 I C 1.944 178.065 176.117 0.007 0.000 1.133 559 I CA 1.368 62.663 61.300 -0.009 0.000 1.413 559 I CB -0.751 37.262 38.000 0.023 0.000 1.073 559 I HN 0.188 nan 8.210 nan 0.000 0.424 560 D N 1.416 121.764 120.400 -0.086 0.000 2.103 560 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 560 D C 2.157 178.432 176.300 -0.041 0.000 0.978 560 D CA 1.216 55.197 54.000 -0.033 0.000 0.829 560 D CB 0.111 40.841 40.800 -0.117 0.000 0.981 560 D HN 0.163 nan 8.370 nan 0.000 0.464 561 K N 0.042 120.412 120.400 -0.049 0.000 2.059 561 K HA -0.161 4.159 4.320 -0.000 0.000 0.212 561 K C 2.349 178.933 176.600 -0.026 0.000 1.050 561 K CA 1.377 57.645 56.287 -0.032 0.000 0.927 561 K CB 0.006 32.490 32.500 -0.026 0.000 0.714 561 K HN 0.054 nan 8.250 nan 0.000 0.447 562 R N -0.065 120.423 120.500 -0.019 0.000 2.115 562 R HA -0.032 4.307 4.340 -0.000 0.000 0.230 562 R C 2.350 178.637 176.300 -0.021 0.000 1.111 562 R CA 1.326 57.418 56.100 -0.014 0.000 0.976 562 R CB -0.122 30.178 30.300 0.001 0.000 0.870 562 R HN 0.232 nan 8.270 nan 0.000 0.445 563 M N 0.091 119.680 119.600 -0.018 0.000 2.099 563 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 563 M C 1.469 177.720 176.300 -0.081 0.000 1.067 563 M CA 1.697 56.985 55.300 -0.019 0.000 1.124 563 M CB -0.225 32.363 32.600 -0.021 0.000 1.353 563 M HN 0.227 nan 8.290 nan 0.000 0.410 564 N N -0.810 117.852 118.700 -0.063 0.000 2.512 564 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 564 N C 1.462 176.929 175.510 -0.072 0.000 1.073 564 N CA 0.530 53.540 53.050 -0.066 0.000 0.911 564 N CB 0.105 38.569 38.487 -0.037 0.000 0.964 564 N HN 0.138 nan 8.380 nan 0.000 0.447 565 S N -0.145 115.515 115.700 -0.067 0.000 2.503 565 S HA 0.252 4.722 4.470 -0.000 0.000 0.215 565 S C 1.619 176.171 174.600 -0.080 0.000 1.003 565 S CA -0.188 57.976 58.200 -0.060 0.000 0.910 565 S CB 0.285 63.461 63.200 -0.039 0.000 0.790 565 S HN 0.190 nan 8.310 nan 0.000 0.514 566 I N 1.053 121.554 120.570 -0.114 0.000 2.277 566 I HA -0.093 4.077 4.170 -0.000 0.000 0.243 566 I C 2.436 178.413 176.117 -0.232 0.000 1.094 566 I CA 0.776 61.981 61.300 -0.157 0.000 1.393 566 I CB -0.299 37.595 38.000 -0.177 0.000 1.078 566 I HN 0.197 nan 8.210 nan 0.000 0.417 567 K N 0.801 121.010 120.400 -0.318 0.000 2.044 567 K HA -0.240 4.080 4.320 -0.000 0.000 0.224 567 K C -0.436 176.049 176.600 -0.192 0.000 1.056 567 K CA 2.555 58.638 56.287 -0.341 0.000 0.962 567 K CB -1.477 30.874 32.500 -0.248 0.000 0.730 567 K HN 0.300 nan 8.250 nan 0.000 0.453 568 P HA -0.128 nan 4.420 nan 0.000 0.219 568 P C 0.485 177.752 177.300 -0.055 0.000 1.150 568 P CA 1.428 64.484 63.100 -0.073 0.000 0.814 568 P CB -0.003 31.665 31.700 -0.054 0.000 0.787 569 D N -0.549 119.815 120.400 -0.061 0.000 2.219 569 D HA -0.073 4.567 4.640 -0.000 0.000 0.205 569 D C 1.986 178.281 176.300 -0.010 0.000 0.970 569 D CA 0.481 54.461 54.000 -0.033 0.000 0.851 569 D CB -0.665 40.115 40.800 -0.034 0.000 0.943 569 D HN 0.083 nan 8.370 nan 0.000 0.488 570 L N 0.954 122.149 121.223 -0.048 0.000 2.046 570 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 570 L C 2.255 179.194 176.870 0.115 0.000 1.077 570 L CA 1.120 55.961 54.840 0.002 0.000 0.747 570 L CB -0.371 41.603 42.059 -0.142 0.000 0.896 570 L HN 0.081 nan 8.230 nan 0.000 0.432 571 I N -3.170 117.424 120.570 0.040 0.000 2.493 571 I HA -0.208 3.962 4.170 -0.000 0.000 0.254 571 I C 2.094 178.232 176.117 0.036 0.000 1.160 571 I CA 1.219 62.546 61.300 0.046 0.000 1.445 571 I CB -0.427 37.575 38.000 0.004 0.000 1.086 571 I HN 0.274 nan 8.210 nan 0.000 0.433 572 Q N 1.253 121.070 119.800 0.028 0.000 2.096 572 Q HA 0.041 4.381 4.340 -0.000 0.000 0.197 572 Q C 2.413 178.421 176.000 0.014 0.000 0.964 572 Q CA 1.477 57.285 55.803 0.008 0.000 0.838 572 Q CB -0.390 28.346 28.738 -0.002 0.000 0.906 572 Q HN 0.595 nan 8.270 nan 0.000 0.444 573 L N 0.427 121.686 121.223 0.060 0.000 1.989 573 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 573 L C 2.694 179.526 176.870 -0.064 0.000 1.071 573 L CA 1.387 56.265 54.840 0.064 0.000 0.749 573 L CB -0.449 41.734 42.059 0.206 0.000 0.890 573 L HN 0.199 nan 8.230 nan 0.000 0.431 574 R N 0.232 120.678 120.500 -0.089 0.000 2.185 574 R HA -0.245 4.095 4.340 -0.000 0.000 0.247 574 R C 2.097 178.290 176.300 -0.179 0.000 1.159 574 R CA 1.773 57.689 56.100 -0.307 0.000 0.988 574 R CB -0.018 30.253 30.300 -0.048 0.000 0.871 574 R HN 0.263 nan 8.270 nan 0.000 0.458 575 K N -1.592 118.756 120.400 -0.086 0.000 2.367 575 K HA 0.076 4.396 4.320 -0.000 0.000 0.195 575 K C 0.759 177.328 176.600 -0.050 0.000 1.060 575 K CA 0.665 56.917 56.287 -0.059 0.000 1.022 575 K CB 0.755 33.231 32.500 -0.040 0.000 0.894 575 K HN 0.087 nan 8.250 nan 0.000 0.540 576 T N 0.430 114.955 114.554 -0.049 0.000 3.148 576 T HA 0.043 4.393 4.350 -0.000 0.000 0.253 576 T C 1.350 176.035 174.700 -0.024 0.000 1.134 576 T CA 0.313 62.394 62.100 -0.032 0.000 1.051 576 T CB 0.175 69.030 68.868 -0.022 0.000 0.959 576 T HN 0.199 nan 8.240 nan 0.000 0.525 577 R N 1.184 121.645 120.500 -0.065 0.000 2.056 577 R HA -0.005 4.335 4.340 -0.000 0.000 0.215 577 R C 1.307 177.577 176.300 -0.049 0.000 1.205 577 R CA 0.965 57.017 56.100 -0.081 0.000 1.020 577 R CB 0.037 30.213 30.300 -0.206 0.000 0.911 577 R HN 0.122 nan 8.270 nan 0.000 0.451 578 D N 0.564 120.931 120.400 -0.056 0.000 2.144 578 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 578 D C 0.473 176.797 176.300 0.039 0.000 0.978 578 D CA 1.050 55.043 54.000 -0.012 0.000 0.833 578 D CB -0.023 40.768 40.800 -0.015 0.000 0.961 578 D HN 0.189 nan 8.370 nan 0.000 0.470 579 Q N 0.000 119.825 119.800 0.042 0.000 2.315 579 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 579 Q CA 0.000 55.851 55.803 0.080 0.000 1.022 579 Q CB 0.000 28.792 28.738 0.090 0.000 1.108 579 Q HN 0.000 nan 8.270 nan 0.000 0.481