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 1xkz_1_B DATA FIRST_RESID 336 DATA SEQUENCE DYNYKKPLHN DYQILDKSKI FGSNSGSFVM YSMKKDKYYI YNEKESRKRY DATA SEQUENCE SPNSTYKIYL AMFGLDRHII NDENSRMSWN HKHYPFDAWN KEQDLNTAMQ DATA SEQUENCE NSVNWYFERI SDQIPKNYTA TQLKQLNYGN KNLGSYKSYW MEDSLKISNL DATA SEQUENCE EQVIVFKNMM EQNNHFSKKA KNQLSSSLLI KKNEKYELYG KTGTGIVNGK DATA SEQUENCE YNNGWFVGYV ITNHDKYYFA THLSDGKPSG KNAELISEKI LKEMGVL 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 336 D HA 0.000 nan 4.640 nan 0.000 0.175 336 D C 0.000 176.098 176.300 -0.336 0.000 2.045 336 D CA 0.000 53.915 54.000 -0.142 0.000 0.868 336 D CB 0.000 40.702 40.800 -0.164 0.000 0.688 337 Y N 1.350 121.636 120.300 -0.024 0.000 2.387 337 Y HA 0.636 5.185 4.550 -0.003 0.000 0.336 337 Y C 0.431 176.315 175.900 -0.027 0.000 1.067 337 Y CA -0.958 57.127 58.100 -0.025 0.000 1.114 337 Y CB 1.610 40.061 38.460 -0.016 0.000 1.208 337 Y HN 0.097 nan 8.280 nan 0.000 0.458 338 N N 0.223 118.970 118.700 0.078 0.000 2.478 338 N HA 0.073 4.812 4.740 -0.003 0.000 0.275 338 N C -1.249 174.331 175.510 0.116 0.000 1.221 338 N CA -0.667 52.414 53.050 0.051 0.000 0.979 338 N CB 0.454 38.928 38.487 -0.021 0.000 1.202 338 N HN 0.566 nan 8.380 nan 0.000 0.564 339 Y N 0.798 121.074 120.300 -0.040 0.000 2.496 339 Y HA 0.216 4.764 4.550 -0.003 0.000 0.334 339 Y C 1.026 176.896 175.900 -0.050 0.000 1.080 339 Y CA 0.080 58.152 58.100 -0.047 0.000 1.355 339 Y CB -0.128 38.293 38.460 -0.065 0.000 1.193 339 Y HN 0.629 nan 8.280 nan 0.000 0.523 340 K N 3.660 123.791 120.400 -0.448 0.000 2.402 340 K HA 0.353 4.671 4.320 -0.003 0.000 0.203 340 K C 0.841 177.100 176.600 -0.567 0.000 1.077 340 K CA 0.523 56.559 56.287 -0.418 0.000 1.051 340 K CB -0.705 31.682 32.500 -0.187 0.000 0.907 340 K HN 0.701 nan 8.250 nan 0.000 0.554 341 K N 3.351 123.216 120.400 -0.893 0.000 2.447 341 K HA 0.311 4.629 4.320 -0.003 0.000 0.281 341 K C -2.049 174.250 176.600 -0.502 0.000 1.031 341 K CA -0.977 54.962 56.287 -0.581 0.000 1.019 341 K CB -0.650 31.619 32.500 -0.384 0.000 0.918 341 K HN 0.476 nan 8.250 nan 0.000 0.476 342 P HA 0.285 nan 4.420 nan 0.000 0.274 342 P C -0.702 176.483 177.300 -0.193 0.000 1.237 342 P CA -0.561 62.396 63.100 -0.239 0.000 0.793 342 P CB 0.654 32.250 31.700 -0.173 0.000 0.977 343 L N 1.244 122.346 121.223 -0.202 0.000 2.276 343 L HA 0.350 4.688 4.340 -0.003 0.000 0.286 343 L C 1.429 178.250 176.870 -0.081 0.000 1.061 343 L CA -0.385 54.353 54.840 -0.170 0.000 0.807 343 L CB 0.313 42.219 42.059 -0.254 0.000 1.177 343 L HN 0.644 nan 8.230 nan 0.000 0.429 344 H N 3.477 122.536 119.070 -0.019 0.000 2.452 344 H HA 0.469 5.023 4.556 -0.003 0.000 0.240 344 H C -0.474 174.902 175.328 0.081 0.000 1.498 344 H CA -0.610 55.449 56.048 0.018 0.000 1.142 344 H CB -0.304 29.466 29.762 0.012 0.000 1.599 344 H HN 0.702 nan 8.280 nan 0.000 0.527 345 N N -0.209 118.564 118.700 0.122 0.000 2.647 345 N HA 0.350 5.089 4.740 -0.003 0.000 0.266 345 N C -0.688 174.935 175.510 0.187 0.000 1.373 345 N CA -0.071 53.100 53.050 0.202 0.000 0.807 345 N CB 1.317 40.048 38.487 0.406 0.000 1.513 345 N HN 0.704 nan 8.380 nan 0.000 0.505 346 D N -0.075 120.419 120.400 0.158 0.000 2.443 346 D HA 0.247 4.885 4.640 -0.003 0.000 0.239 346 D C -0.937 175.472 176.300 0.182 0.000 1.136 346 D CA 0.883 54.953 54.000 0.115 0.000 0.879 346 D CB 0.384 41.206 40.800 0.037 0.000 1.195 346 D HN 0.408 nan 8.370 nan 0.000 0.443 347 Y N -0.070 120.224 120.300 -0.010 0.000 2.504 347 Y HA 0.505 5.053 4.550 -0.003 0.000 0.344 347 Y C -0.794 175.081 175.900 -0.043 0.000 1.023 347 Y CA -1.008 57.090 58.100 -0.003 0.000 1.020 347 Y CB 2.205 40.696 38.460 0.051 0.000 1.282 347 Y HN 0.566 nan 8.280 nan 0.000 0.454 348 Q N 6.618 125.996 119.800 -0.704 0.000 2.304 348 Q HA 0.496 4.834 4.340 -0.003 0.000 0.270 348 Q C -1.703 173.902 176.000 -0.657 0.000 1.035 348 Q CA -0.876 54.587 55.803 -0.567 0.000 0.781 348 Q CB 2.019 30.602 28.738 -0.258 0.000 1.261 348 Q HN 0.911 nan 8.270 nan 0.000 0.444 349 I N 4.866 125.126 120.570 -0.517 0.000 2.395 349 I HA 0.299 4.467 4.170 -0.003 0.000 0.289 349 I C -1.169 174.958 176.117 0.016 0.000 1.023 349 I CA -0.394 60.773 61.300 -0.222 0.000 1.350 349 I CB 0.469 38.429 38.000 -0.068 0.000 1.409 349 I HN 0.630 nan 8.210 nan 0.000 0.507 350 L N 6.150 127.465 121.223 0.154 0.000 2.334 350 L HA 0.538 4.876 4.340 -0.003 0.000 0.272 350 L C 0.009 177.028 176.870 0.248 0.000 1.020 350 L CA -0.586 54.382 54.840 0.212 0.000 0.812 350 L CB 1.655 43.905 42.059 0.319 0.000 1.264 350 L HN 0.643 nan 8.230 nan 0.000 0.439 351 D N 1.594 122.073 120.400 0.133 0.000 2.438 351 D HA 0.347 4.985 4.640 -0.003 0.000 0.257 351 D C 0.014 176.247 176.300 -0.112 0.000 1.148 351 D CA -0.511 53.539 54.000 0.083 0.000 0.902 351 D CB 0.904 41.738 40.800 0.057 0.000 1.062 351 D HN 0.387 nan 8.370 nan 0.000 0.518 352 K N 0.662 120.787 120.400 -0.459 0.000 2.537 352 K HA 0.314 4.632 4.320 -0.003 0.000 0.206 352 K C 2.182 178.428 176.600 -0.591 0.000 1.041 352 K CA 0.567 56.535 56.287 -0.531 0.000 1.090 352 K CB 0.616 32.852 32.500 -0.441 0.000 0.833 352 K HN 0.490 nan 8.250 nan 0.000 0.493 353 S N 1.796 117.181 115.700 -0.525 0.000 2.419 353 S HA -0.231 4.237 4.470 -0.003 0.000 0.235 353 S C 2.189 176.768 174.600 -0.036 0.000 1.019 353 S CA 2.306 60.385 58.200 -0.201 0.000 0.982 353 S CB -0.335 62.867 63.200 0.003 0.000 0.789 353 S HN 0.376 nan 8.310 nan 0.000 0.490 354 K N 0.922 121.285 120.400 -0.062 0.000 2.103 354 K HA 0.284 4.602 4.320 -0.003 0.000 0.204 354 K C 1.895 178.474 176.600 -0.036 0.000 1.052 354 K CA 1.206 57.472 56.287 -0.035 0.000 0.945 354 K CB -0.844 31.627 32.500 -0.048 0.000 0.722 354 K HN 0.629 nan 8.250 nan 0.000 0.443 355 I N -0.939 119.597 120.570 -0.057 0.000 2.353 355 I HA -0.075 4.094 4.170 -0.003 0.000 0.248 355 I C 2.150 178.205 176.117 -0.103 0.000 1.119 355 I CA 0.954 62.195 61.300 -0.099 0.000 1.417 355 I CB -0.082 37.821 38.000 -0.162 0.000 1.078 355 I HN 0.221 nan 8.210 nan 0.000 0.421 356 F N 1.111 120.970 119.950 -0.152 0.000 2.293 356 F HA 0.013 4.538 4.527 -0.003 0.000 0.300 356 F C 2.052 177.830 175.800 -0.037 0.000 1.086 356 F CA 1.073 59.032 58.000 -0.069 0.000 1.375 356 F CB -0.956 38.035 39.000 -0.015 0.000 1.045 356 F HN 0.204 nan 8.300 nan 0.000 0.516 357 G N 0.162 109.029 108.800 0.111 0.000 2.634 357 G HA2 -0.464 3.494 3.960 -0.003 0.000 0.318 357 G HA3 -0.464 3.494 3.960 -0.003 0.000 0.318 357 G C 1.486 176.439 174.900 0.088 0.000 1.207 357 G CA 1.039 46.175 45.100 0.060 0.000 0.987 357 G HN 0.631 nan 8.290 nan 0.000 0.547 358 S N 0.548 116.285 115.700 0.061 0.000 2.496 358 S HA 0.237 4.705 4.470 -0.003 0.000 0.224 358 S C 1.012 175.665 174.600 0.088 0.000 0.996 358 S CA 1.036 59.274 58.200 0.063 0.000 0.927 358 S CB -0.166 63.055 63.200 0.036 0.000 0.774 358 S HN 0.683 nan 8.310 nan 0.000 0.524 359 N N 2.202 120.967 118.700 0.108 0.000 2.520 359 N HA 0.283 5.021 4.740 -0.003 0.000 0.273 359 N C -0.858 174.828 175.510 0.294 0.000 1.155 359 N CA 0.181 53.315 53.050 0.139 0.000 0.967 359 N CB 1.292 39.814 38.487 0.058 0.000 1.092 359 N HN 0.129 nan 8.380 nan 0.000 0.457 360 S N 0.100 115.934 115.700 0.223 0.000 2.509 360 S HA 0.876 5.344 4.470 -0.003 0.000 0.297 360 S C 0.682 175.421 174.600 0.232 0.000 1.118 360 S CA -0.541 57.784 58.200 0.209 0.000 1.074 360 S CB 1.890 65.152 63.200 0.105 0.000 1.038 360 S HN 0.835 nan 8.310 nan 0.000 0.498 361 G N 1.164 110.072 108.800 0.180 0.000 2.404 361 G HA2 0.480 4.438 3.960 -0.003 0.000 0.253 361 G HA3 0.480 4.438 3.960 -0.003 0.000 0.253 361 G C -1.247 173.669 174.900 0.026 0.000 1.253 361 G CA -0.056 45.169 45.100 0.208 0.000 0.917 361 G HN 1.244 nan 8.290 nan 0.000 0.480 362 S N -1.447 114.393 115.700 0.233 0.000 2.607 362 S HA 0.835 5.303 4.470 -0.003 0.000 0.273 362 S C -1.608 173.357 174.600 0.608 0.000 1.148 362 S CA -0.654 57.641 58.200 0.160 0.000 0.833 362 S CB 2.447 65.704 63.200 0.095 0.000 1.130 362 S HN 1.914 nan 8.310 nan 0.000 0.470 363 F N 0.811 121.029 119.950 0.447 0.000 2.569 363 F HA 0.787 5.313 4.527 -0.002 0.000 0.312 363 F C -1.782 174.285 175.800 0.444 0.000 1.109 363 F CA -0.565 57.755 58.000 0.533 0.000 0.919 363 F CB 1.907 41.273 39.000 0.611 0.000 1.211 363 F HN 0.614 nan 8.300 nan 0.000 0.446 364 V N 7.087 126.766 119.914 -0.391 0.000 2.686 364 V HA 0.521 4.640 4.120 -0.003 0.000 0.306 364 V C -0.762 175.141 176.094 -0.319 0.000 1.065 364 V CA -0.658 61.562 62.300 -0.133 0.000 0.894 364 V CB 1.864 33.785 31.823 0.163 0.000 1.004 364 V HN 0.933 nan 8.190 nan 0.000 0.424 365 M N 4.779 124.410 119.600 0.052 0.000 2.518 365 M HA 0.666 5.145 4.480 -0.003 0.000 0.300 365 M C -2.390 174.194 176.300 0.473 0.000 1.175 365 M CA -0.730 54.720 55.300 0.250 0.000 0.890 365 M CB 2.597 35.359 32.600 0.271 0.000 1.710 365 M HN 0.775 nan 8.290 nan 0.000 0.453 366 Y N 2.147 122.601 120.300 0.258 0.000 2.361 366 Y HA 0.564 5.112 4.550 -0.003 0.000 0.337 366 Y C -1.063 174.958 175.900 0.202 0.000 0.965 366 Y CA -0.547 57.549 58.100 -0.007 0.000 1.091 366 Y CB 1.912 40.187 38.460 -0.308 0.000 1.182 366 Y HN 0.652 nan 8.280 nan 0.000 0.450 367 S N 7.052 122.521 115.700 -0.386 0.000 2.438 367 S HA 0.260 4.728 4.470 -0.003 0.000 0.293 367 S C 0.947 175.027 174.600 -0.867 0.000 1.141 367 S CA -0.758 57.195 58.200 -0.411 0.000 1.080 367 S CB 0.552 63.726 63.200 -0.043 0.000 0.978 367 S HN 0.895 nan 8.310 nan 0.000 0.479 368 M N 4.855 124.131 119.600 -0.540 0.000 2.117 368 M HA -0.058 4.420 4.480 -0.003 0.000 0.262 368 M C 2.686 178.840 176.300 -0.242 0.000 1.065 368 M CA 2.207 57.323 55.300 -0.306 0.000 1.114 368 M CB -1.796 30.746 32.600 -0.096 0.000 1.361 368 M HN 0.849 nan 8.290 nan 0.000 0.408 369 K N 0.949 121.208 120.400 -0.235 0.000 2.057 369 K HA -0.125 4.194 4.320 -0.003 0.000 0.206 369 K C 1.930 178.463 176.600 -0.112 0.000 1.050 369 K CA 1.663 57.868 56.287 -0.135 0.000 0.935 369 K CB -0.801 31.631 32.500 -0.114 0.000 0.715 369 K HN 0.513 nan 8.250 nan 0.000 0.439 370 K N -0.511 119.802 120.400 -0.145 0.000 2.400 370 K HA 0.024 4.343 4.320 -0.003 0.000 0.194 370 K C 0.040 176.567 176.600 -0.121 0.000 1.033 370 K CA 0.423 56.656 56.287 -0.092 0.000 1.021 370 K CB 0.328 32.813 32.500 -0.025 0.000 0.808 370 K HN 0.486 nan 8.250 nan 0.000 0.505 371 D N 1.805 122.060 120.400 -0.241 0.000 2.689 371 D HA -0.191 4.448 4.640 -0.003 0.000 0.237 371 D C -0.824 175.434 176.300 -0.070 0.000 1.148 371 D CA 1.080 54.994 54.000 -0.142 0.000 0.656 371 D CB -0.751 40.088 40.800 0.065 0.000 1.050 371 D HN 0.227 nan 8.370 nan 0.000 0.426 372 K N 0.783 121.003 120.400 -0.301 0.000 2.378 372 K HA 0.445 4.763 4.320 -0.003 0.000 0.252 372 K C -1.100 175.371 176.600 -0.214 0.000 0.931 372 K CA -0.845 55.342 56.287 -0.166 0.000 0.794 372 K CB 0.922 33.277 32.500 -0.242 0.000 1.181 372 K HN -0.010 nan 8.250 nan 0.000 0.425 373 Y N 2.163 122.527 120.300 0.107 0.000 2.334 373 Y HA 0.327 4.875 4.550 -0.003 0.000 0.328 373 Y C -0.847 175.059 175.900 0.011 0.000 1.130 373 Y CA -0.118 58.135 58.100 0.254 0.000 1.163 373 Y CB 1.141 39.818 38.460 0.361 0.000 1.207 373 Y HN 0.395 nan 8.280 nan 0.000 0.471 374 Y N 3.469 123.997 120.300 0.381 0.000 2.326 374 Y HA 0.618 5.166 4.550 -0.003 0.000 0.329 374 Y C -0.651 175.458 175.900 0.349 0.000 0.973 374 Y CA -1.065 57.194 58.100 0.266 0.000 1.162 374 Y CB 1.116 39.728 38.460 0.254 0.000 1.147 374 Y HN 0.323 nan 8.280 nan 0.000 0.456 375 I N 3.700 124.536 120.570 0.443 0.000 2.533 375 I HA 0.217 4.385 4.170 -0.003 0.000 0.290 375 I C -1.399 174.964 176.117 0.411 0.000 1.056 375 I CA -1.214 60.359 61.300 0.454 0.000 1.057 375 I CB 2.142 40.422 38.000 0.467 0.000 1.240 375 I HN 0.483 nan 8.210 nan 0.000 0.423 376 Y N 7.367 127.868 120.300 0.335 0.000 2.367 376 Y HA 0.377 4.925 4.550 -0.003 0.000 0.342 376 Y C 0.447 176.418 175.900 0.118 0.000 0.979 376 Y CA -0.702 57.517 58.100 0.197 0.000 1.161 376 Y CB 0.546 39.109 38.460 0.172 0.000 1.155 376 Y HN 0.709 nan 8.280 nan 0.000 0.503 377 N N 4.242 122.643 118.700 -0.498 0.000 2.729 377 N HA -0.209 4.529 4.740 -0.003 0.000 0.259 377 N C 0.912 176.327 175.510 -0.159 0.000 1.119 377 N CA 0.975 53.713 53.050 -0.521 0.000 0.679 377 N CB -0.737 37.140 38.487 -1.017 0.000 0.892 377 N HN 0.960 nan 8.380 nan 0.000 0.558 378 E N 0.630 120.827 120.200 -0.006 0.000 2.110 378 E HA -0.216 4.132 4.350 -0.003 0.000 0.193 378 E C 1.831 178.441 176.600 0.016 0.000 0.988 378 E CA 2.203 58.641 56.400 0.062 0.000 0.804 378 E CB 0.074 29.858 29.700 0.142 0.000 0.745 378 E HN 0.739 nan 8.360 nan 0.000 0.458 379 K N 1.144 121.538 120.400 -0.010 0.000 2.057 379 K HA -0.173 4.145 4.320 -0.003 0.000 0.207 379 K C 1.878 178.477 176.600 -0.001 0.000 1.049 379 K CA 1.802 58.081 56.287 -0.014 0.000 0.931 379 K CB -0.769 31.718 32.500 -0.020 0.000 0.714 379 K HN 0.134 nan 8.250 nan 0.000 0.440 380 E N 1.170 121.363 120.200 -0.012 0.000 2.150 380 E HA -0.128 4.221 4.350 -0.003 0.000 0.193 380 E C 2.136 178.785 176.600 0.081 0.000 0.985 380 E CA 1.823 58.240 56.400 0.028 0.000 0.814 380 E CB -0.296 29.398 29.700 -0.010 0.000 0.752 380 E HN 0.630 nan 8.360 nan 0.000 0.466 381 S N -0.445 115.296 115.700 0.069 0.000 2.500 381 S HA -0.111 4.358 4.470 -0.003 0.000 0.239 381 S C 1.727 176.403 174.600 0.126 0.000 0.989 381 S CA 0.710 58.986 58.200 0.126 0.000 0.951 381 S CB -0.229 63.051 63.200 0.133 0.000 0.759 381 S HN 0.264 nan 8.310 nan 0.000 0.523 382 R N 0.736 121.293 120.500 0.096 0.000 2.334 382 R HA 0.232 4.571 4.340 -0.003 0.000 0.216 382 R C 0.589 176.920 176.300 0.052 0.000 0.905 382 R CA 0.550 56.724 56.100 0.122 0.000 1.064 382 R CB 0.109 30.465 30.300 0.094 0.000 1.046 382 R HN 0.476 nan 8.270 nan 0.000 0.508 383 K N 2.095 122.489 120.400 -0.010 0.000 2.339 383 K HA 0.198 4.516 4.320 -0.003 0.000 0.286 383 K C -0.147 176.226 176.600 -0.378 0.000 1.050 383 K CA -0.203 55.966 56.287 -0.197 0.000 0.956 383 K CB 0.129 32.495 32.500 -0.223 0.000 0.990 383 K HN 0.161 nan 8.250 nan 0.000 0.475 384 R N 1.486 121.751 120.500 -0.392 0.000 2.357 384 R HA 0.491 4.830 4.340 -0.003 0.000 0.296 384 R C -0.954 175.034 176.300 -0.519 0.000 1.052 384 R CA -0.194 55.727 56.100 -0.298 0.000 0.988 384 R CB 0.500 30.734 30.300 -0.111 0.000 1.025 384 R HN 0.754 nan 8.270 nan 0.000 0.469 385 Y N -0.678 119.672 120.300 0.084 0.000 2.581 385 Y HA 0.163 4.712 4.550 -0.003 0.000 0.345 385 Y C 0.389 176.468 175.900 0.299 0.000 1.036 385 Y CA -0.932 57.245 58.100 0.128 0.000 1.042 385 Y CB 1.939 40.377 38.460 -0.038 0.000 1.289 385 Y HN 0.496 nan 8.280 nan 0.000 0.471 386 S N 3.598 119.574 115.700 0.459 0.000 2.552 386 S HA 0.051 4.519 4.470 -0.003 0.000 0.289 386 S C -1.558 173.400 174.600 0.597 0.000 1.304 386 S CA -0.934 57.506 58.200 0.400 0.000 1.063 386 S CB 0.484 63.867 63.200 0.306 0.000 0.848 386 S HN 0.514 nan 8.310 nan 0.000 0.499 387 P HA -0.017 nan 4.420 nan 0.000 0.241 387 P C 0.583 178.021 177.300 0.229 0.000 1.191 387 P CA 0.582 63.772 63.100 0.149 0.000 0.771 387 P CB -0.611 31.138 31.700 0.081 0.000 0.929 388 N N 0.942 119.866 118.700 0.374 0.000 1.042 388 N HA -0.324 4.414 4.740 -0.003 0.000 0.137 388 N C 1.072 176.796 175.510 0.357 0.000 0.519 388 N CA 2.341 55.604 53.050 0.355 0.000 0.886 388 N CB -2.377 36.305 38.487 0.324 0.000 1.432 388 N HN -0.131 nan 8.380 nan 0.000 0.550 389 S N -1.128 114.719 115.700 0.245 0.000 2.474 389 S HA -0.075 4.393 4.470 -0.003 0.000 0.235 389 S C 1.807 176.375 174.600 -0.053 0.000 0.997 389 S CA 1.352 59.612 58.200 0.099 0.000 0.949 389 S CB -1.097 62.132 63.200 0.048 0.000 0.766 389 S HN 0.814 nan 8.310 nan 0.000 0.517 390 T N -1.239 113.247 114.554 -0.114 0.000 2.977 390 T HA -0.146 4.202 4.350 -0.003 0.000 0.271 390 T C 1.473 176.057 174.700 -0.194 0.000 1.105 390 T CA 0.801 62.747 62.100 -0.257 0.000 1.116 390 T CB -0.608 67.996 68.868 -0.439 0.000 0.878 390 T HN 0.449 nan 8.240 nan 0.000 0.509 391 Y N 2.230 122.391 120.300 -0.231 0.000 2.574 391 Y HA 0.161 4.710 4.550 -0.003 0.000 0.294 391 Y C 2.039 177.627 175.900 -0.522 0.000 1.142 391 Y CA 0.286 58.227 58.100 -0.265 0.000 1.314 391 Y CB -0.292 37.990 38.460 -0.296 0.000 0.991 391 Y HN 0.213 nan 8.280 nan 0.000 0.555 392 K N -0.141 119.869 120.400 -0.649 0.000 2.280 392 K HA -0.142 4.176 4.320 -0.003 0.000 0.202 392 K C 1.858 177.920 176.600 -0.896 0.000 1.047 392 K CA 1.490 57.165 56.287 -1.020 0.000 0.942 392 K CB -0.164 31.462 32.500 -1.457 0.000 0.739 392 K HN 0.382 nan 8.250 nan 0.000 0.457 393 I N 0.033 120.134 120.570 -0.781 0.000 2.226 393 I HA -0.308 3.860 4.170 -0.003 0.000 0.245 393 I C 1.785 177.263 176.117 -1.066 0.000 1.100 393 I CA 1.556 62.332 61.300 -0.873 0.000 1.374 393 I CB -0.262 37.077 38.000 -1.102 0.000 1.057 393 I HN 0.135 nan 8.210 nan 0.000 0.413 394 Y N 0.180 119.899 120.300 -0.968 0.000 2.286 394 Y HA -0.082 4.466 4.550 -0.004 0.000 0.293 394 Y C 2.353 177.331 175.900 -1.535 0.000 1.124 394 Y CA 0.802 58.080 58.100 -1.371 0.000 1.178 394 Y CB -0.366 37.183 38.460 -1.518 0.000 1.010 394 Y HN 0.035 nan 8.280 nan 0.000 0.536 395 L N -0.744 119.837 121.223 -1.070 0.000 2.083 395 L HA -0.221 4.117 4.340 -0.003 0.000 0.209 395 L C 2.638 179.349 176.870 -0.266 0.000 1.083 395 L CA 1.053 55.555 54.840 -0.564 0.000 0.752 395 L CB -0.685 41.087 42.059 -0.478 0.000 0.899 395 L HN 0.255 nan 8.230 nan 0.000 0.433 396 A N -0.474 122.186 122.820 -0.267 0.000 1.898 396 A HA -0.264 4.054 4.320 -0.003 0.000 0.216 396 A C 2.216 179.684 177.584 -0.193 0.000 1.181 396 A CA 1.915 53.900 52.037 -0.087 0.000 0.620 396 A CB -0.449 18.516 19.000 -0.058 0.000 0.819 396 A HN 0.357 nan 8.150 nan 0.000 0.442 397 M N -1.205 118.149 119.600 -0.409 0.000 2.175 397 M HA 0.010 4.488 4.480 -0.003 0.000 0.264 397 M C 1.421 177.692 176.300 -0.049 0.000 1.063 397 M CA 1.504 56.580 55.300 -0.373 0.000 1.119 397 M CB -0.621 31.545 32.600 -0.723 0.000 1.377 397 M HN 0.298 nan 8.290 nan 0.000 0.415 398 F N -0.369 119.557 119.950 -0.040 0.000 2.186 398 F HA 0.176 4.702 4.527 -0.003 0.000 0.299 398 F C 2.492 178.307 175.800 0.024 0.000 1.090 398 F CA 0.927 59.022 58.000 0.157 0.000 1.307 398 F CB -1.936 37.209 39.000 0.241 0.000 1.019 398 F HN 0.265 nan 8.300 nan 0.000 0.489 399 G N 0.073 108.957 108.800 0.139 0.000 2.422 399 G HA2 -0.165 3.794 3.960 -0.003 0.000 0.218 399 G HA3 -0.165 3.794 3.960 -0.003 0.000 0.218 399 G C 1.826 176.719 174.900 -0.012 0.000 1.146 399 G CA 0.641 45.757 45.100 0.026 0.000 0.769 399 G HN 0.325 nan 8.290 nan 0.000 0.547 400 L N 0.101 121.314 121.223 -0.017 0.000 2.072 400 L HA 0.042 4.380 4.340 -0.003 0.000 0.205 400 L C 2.466 179.251 176.870 -0.140 0.000 1.079 400 L CA 1.242 56.032 54.840 -0.084 0.000 0.752 400 L CB -0.285 41.733 42.059 -0.068 0.000 0.906 400 L HN 0.142 nan 8.230 nan 0.000 0.436 401 D N 0.214 120.652 120.400 0.064 0.000 2.178 401 D HA -0.162 4.476 4.640 -0.003 0.000 0.201 401 D C 2.099 178.446 176.300 0.079 0.000 0.980 401 D CA 1.157 55.262 54.000 0.175 0.000 0.842 401 D CB 0.190 41.340 40.800 0.584 0.000 0.948 401 D HN 0.084 nan 8.370 nan 0.000 0.472 402 R N -1.066 119.441 120.500 0.012 0.000 2.334 402 R HA 0.120 4.458 4.340 -0.003 0.000 0.216 402 R C 0.091 176.458 176.300 0.111 0.000 0.905 402 R CA 0.056 56.153 56.100 -0.005 0.000 1.064 402 R CB 0.019 30.202 30.300 -0.196 0.000 1.046 402 R HN 0.355 nan 8.270 nan 0.000 0.508 403 H N -0.549 118.530 119.070 0.016 0.000 2.862 403 H HA -0.147 4.408 4.556 -0.001 0.000 0.290 403 H C 0.932 176.256 175.328 -0.007 0.000 1.211 403 H CA 0.630 56.685 56.048 0.012 0.000 1.140 403 H CB -0.943 28.827 29.762 0.014 0.000 1.341 403 H HN 0.166 nan 8.280 nan 0.000 0.392 404 I N 0.569 121.156 120.570 0.029 0.000 2.353 404 I HA -0.040 4.128 4.170 -0.003 0.000 0.248 404 I C 1.715 177.822 176.117 -0.017 0.000 1.119 404 I CA 1.339 62.636 61.300 -0.005 0.000 1.417 404 I CB -0.228 37.746 38.000 -0.043 0.000 1.078 404 I HN 0.293 nan 8.210 nan 0.000 0.421 405 I N -1.013 119.544 120.570 -0.022 0.000 2.828 405 I HA 0.584 4.753 4.170 -0.003 0.000 0.302 405 I C -0.757 175.360 176.117 -0.000 0.000 1.101 405 I CA -0.865 60.429 61.300 -0.009 0.000 1.031 405 I CB 2.299 40.290 38.000 -0.016 0.000 1.231 405 I HN 0.077 nan 8.210 nan 0.000 0.427 406 N N 0.835 119.551 118.700 0.026 0.000 3.204 406 N HA 0.405 5.143 4.740 -0.003 0.000 0.285 406 N C 0.058 175.587 175.510 0.033 0.000 1.536 406 N CA -0.104 52.965 53.050 0.032 0.000 0.832 406 N CB 0.342 38.887 38.487 0.097 0.000 1.645 406 N HN 0.597 nan 8.380 nan 0.000 0.586 407 D N -1.960 118.461 120.400 0.036 0.000 2.312 407 D HA 0.056 4.694 4.640 -0.003 0.000 0.211 407 D C 1.499 177.819 176.300 0.033 0.000 0.964 407 D CA 1.747 55.766 54.000 0.031 0.000 0.877 407 D CB -0.729 40.089 40.800 0.030 0.000 0.924 407 D HN 0.770 nan 8.370 nan 0.000 0.515 408 E N -0.514 119.710 120.200 0.040 0.000 2.216 408 E HA 0.171 4.520 4.350 -0.003 0.000 0.192 408 E C 0.848 177.471 176.600 0.037 0.000 0.973 408 E CA 0.699 57.121 56.400 0.037 0.000 0.851 408 E CB 0.153 29.877 29.700 0.040 0.000 0.804 408 E HN 0.429 nan 8.360 nan 0.000 0.477 409 N N -0.595 118.130 118.700 0.042 0.000 2.629 409 N HA 0.118 4.857 4.740 -0.003 0.000 0.277 409 N C -0.634 174.904 175.510 0.047 0.000 1.188 409 N CA 0.367 53.443 53.050 0.044 0.000 0.835 409 N CB 1.607 40.120 38.487 0.044 0.000 1.420 409 N HN 0.074 nan 8.380 nan 0.000 0.542 410 S N 0.468 116.201 115.700 0.056 0.000 2.663 410 S HA 0.351 4.819 4.470 -0.003 0.000 0.243 410 S C 0.731 175.414 174.600 0.138 0.000 1.009 410 S CA -0.418 57.833 58.200 0.084 0.000 0.988 410 S CB -0.093 63.158 63.200 0.084 0.000 0.896 410 S HN 0.649 nan 8.310 nan 0.000 0.502 411 R N 1.177 121.738 120.500 0.103 0.000 2.340 411 R HA 0.821 5.159 4.340 -0.003 0.000 0.300 411 R C -0.341 176.050 176.300 0.153 0.000 1.069 411 R CA -0.101 56.078 56.100 0.132 0.000 0.984 411 R CB -0.280 30.077 30.300 0.095 0.000 1.003 411 R HN 0.604 nan 8.270 nan 0.000 0.459 412 M N 1.962 121.705 119.600 0.239 0.000 2.326 412 M HA 0.484 4.962 4.480 -0.003 0.000 0.306 412 M C 0.464 177.000 176.300 0.393 0.000 1.054 412 M CA -0.599 54.855 55.300 0.257 0.000 0.922 412 M CB 2.431 35.148 32.600 0.194 0.000 1.632 412 M HN 0.912 nan 8.290 nan 0.000 0.436 413 S N 1.825 117.702 115.700 0.295 0.000 2.562 413 S HA 0.218 4.686 4.470 -0.003 0.000 0.281 413 S C -0.800 173.966 174.600 0.277 0.000 1.333 413 S CA -0.183 58.182 58.200 0.275 0.000 1.052 413 S CB 0.290 63.586 63.200 0.159 0.000 0.884 413 S HN 0.658 nan 8.310 nan 0.000 0.506 414 W N 3.427 124.746 121.300 0.032 0.000 2.238 414 W HA 0.376 5.034 4.660 -0.003 0.000 0.321 414 W C 0.591 176.987 176.519 -0.205 0.000 1.293 414 W CA -0.886 56.304 57.345 -0.259 0.000 1.204 414 W CB 0.478 29.864 29.460 -0.124 0.000 1.167 414 W HN 0.735 nan 8.180 nan 0.000 0.553 415 N N 3.560 121.962 118.700 -0.496 0.000 2.370 415 N HA -0.089 4.649 4.740 -0.003 0.000 0.198 415 N C 0.501 175.644 175.510 -0.613 0.000 1.156 415 N CA 0.689 53.497 53.050 -0.404 0.000 0.839 415 N CB -0.815 37.504 38.487 -0.280 0.000 0.989 415 N HN 0.760 nan 8.380 nan 0.000 0.468 416 H N -3.277 114.796 119.070 -1.662 0.000 3.415 416 H HA -0.165 4.389 4.556 -0.003 0.000 0.213 416 H C 0.267 175.038 175.328 -0.929 0.000 1.091 416 H CA 1.277 56.251 56.048 -1.791 0.000 1.182 416 H CB -1.916 27.269 29.762 -0.962 0.000 1.160 416 H HN 0.689 nan 8.280 nan 0.000 0.319 417 K N 1.395 121.446 120.400 -0.582 0.000 2.270 417 K HA 0.247 4.566 4.320 -0.003 0.000 0.276 417 K C -0.076 176.461 176.600 -0.104 0.000 1.023 417 K CA 0.047 56.142 56.287 -0.321 0.000 0.955 417 K CB 0.174 32.392 32.500 -0.471 0.000 0.975 417 K HN 0.419 nan 8.250 nan 0.000 0.471 418 H N 1.506 120.527 119.070 -0.083 0.000 2.878 418 H HA 0.389 4.944 4.556 -0.003 0.000 0.290 418 H C -1.103 174.199 175.328 -0.043 0.000 1.065 418 H CA 0.387 56.483 56.048 0.082 0.000 1.477 418 H CB -0.417 29.382 29.762 0.061 0.000 1.484 418 H HN 0.560 nan 8.280 nan 0.000 0.504 419 Y N 5.236 125.394 120.300 -0.237 0.000 2.453 419 Y HA 0.239 4.787 4.550 -0.003 0.000 0.326 419 Y C -1.315 174.297 175.900 -0.480 0.000 1.186 419 Y CA -2.699 55.368 58.100 -0.054 0.000 1.200 419 Y CB 1.030 39.777 38.460 0.479 0.000 1.247 419 Y HN 0.639 nan 8.280 nan 0.000 0.482 420 P HA -0.028 nan 4.420 nan 0.000 0.233 420 P C -0.931 175.807 177.300 -0.937 0.000 1.167 420 P CA 1.130 63.875 63.100 -0.591 0.000 0.770 420 P CB 0.202 31.463 31.700 -0.732 0.000 0.837 421 F N -1.547 118.147 119.950 -0.428 0.000 2.444 421 F HA 0.346 4.871 4.527 -0.003 0.000 0.342 421 F C 1.660 177.316 175.800 -0.241 0.000 1.121 421 F CA -0.499 57.218 58.000 -0.472 0.000 0.997 421 F CB 0.125 38.516 39.000 -1.014 0.000 1.130 421 F HN -0.234 nan 8.300 nan 0.000 0.454 422 D N 2.113 122.505 120.400 -0.014 0.000 2.182 422 D HA -0.124 4.514 4.640 -0.003 0.000 0.201 422 D C 1.976 178.294 176.300 0.030 0.000 0.986 422 D CA 1.553 55.558 54.000 0.009 0.000 0.847 422 D CB -0.200 40.606 40.800 0.010 0.000 0.942 422 D HN 0.647 nan 8.370 nan 0.000 0.467 423 A N -0.974 121.898 122.820 0.087 0.000 2.121 423 A HA 0.170 4.488 4.320 -0.003 0.000 0.218 423 A C 1.776 179.511 177.584 0.252 0.000 1.154 423 A CA 1.193 53.307 52.037 0.128 0.000 0.679 423 A CB -0.590 18.497 19.000 0.145 0.000 0.795 423 A HN 0.677 nan 8.150 nan 0.000 0.458 424 W N -0.128 121.168 121.300 -0.005 0.000 2.863 424 W HA 0.172 4.831 4.660 -0.002 0.000 0.258 424 W C 0.412 176.917 176.519 -0.023 0.000 1.298 424 W CA -0.440 56.914 57.345 0.016 0.000 1.451 424 W CB -1.033 28.488 29.460 0.101 0.000 1.107 424 W HN 0.369 nan 8.180 nan 0.000 0.641 425 N N 1.669 120.324 118.700 -0.075 0.000 3.259 425 N HA 0.114 4.852 4.740 -0.003 0.000 0.308 425 N C -0.191 174.369 175.510 -1.583 0.000 1.334 425 N CA 0.099 52.614 53.050 -0.891 0.000 1.202 425 N CB -0.326 37.909 38.487 -0.419 0.000 1.485 425 N HN 0.077 nan 8.380 nan 0.000 0.549 426 K N -3.018 116.715 120.400 -1.112 0.000 2.711 426 K HA 0.344 4.662 4.320 -0.003 0.000 0.294 426 K C -0.923 175.723 176.600 0.077 0.000 1.037 426 K CA -1.036 54.983 56.287 -0.447 0.000 0.858 426 K CB 0.215 32.584 32.500 -0.219 0.000 1.521 426 K HN -0.068 nan 8.250 nan 0.000 0.386 427 E N 1.576 121.896 120.200 0.200 0.000 2.437 427 E HA 0.140 4.488 4.350 -0.003 0.000 0.263 427 E C -0.513 176.186 176.600 0.165 0.000 1.030 427 E CA 0.258 56.828 56.400 0.284 0.000 0.934 427 E CB 0.161 29.985 29.700 0.208 0.000 0.943 427 E HN 0.408 nan 8.360 nan 0.000 0.444 428 Q N 0.608 120.508 119.800 0.167 0.000 2.456 428 Q HA 0.525 4.863 4.340 -0.003 0.000 0.283 428 Q C -1.111 174.854 176.000 -0.059 0.000 1.084 428 Q CA -0.705 55.053 55.803 -0.074 0.000 0.801 428 Q CB 2.118 30.625 28.738 -0.385 0.000 1.434 428 Q HN 0.919 nan 8.270 nan 0.000 0.419 429 D N -0.809 119.464 120.400 -0.212 0.000 2.654 429 D HA 0.236 4.874 4.640 -0.003 0.000 0.255 429 D C 0.662 176.690 176.300 -0.454 0.000 1.101 429 D CA -0.813 53.094 54.000 -0.156 0.000 1.116 429 D CB 0.505 41.268 40.800 -0.061 0.000 1.348 429 D HN 0.340 nan 8.370 nan 0.000 0.609 430 L N 0.388 121.465 121.223 -0.243 0.000 2.046 430 L HA -0.084 4.255 4.340 -0.003 0.000 0.208 430 L C 1.383 178.086 176.870 -0.279 0.000 1.077 430 L CA 1.946 56.605 54.840 -0.302 0.000 0.747 430 L CB -1.143 40.890 42.059 -0.044 0.000 0.896 430 L HN 0.362 nan 8.230 nan 0.000 0.432 431 N N -0.662 117.931 118.700 -0.177 0.000 2.120 431 N HA -0.166 4.572 4.740 -0.003 0.000 0.188 431 N C 1.865 177.272 175.510 -0.172 0.000 1.024 431 N CA 1.990 54.960 53.050 -0.134 0.000 0.852 431 N CB -0.812 37.624 38.487 -0.084 0.000 1.003 431 N HN 0.649 nan 8.380 nan 0.000 0.424 432 T N -1.570 112.850 114.554 -0.225 0.000 2.857 432 T HA 0.104 4.452 4.350 -0.003 0.000 0.266 432 T C 2.007 176.524 174.700 -0.306 0.000 1.048 432 T CA 1.151 63.118 62.100 -0.221 0.000 1.139 432 T CB -0.335 68.417 68.868 -0.194 0.000 0.874 432 T HN 0.152 nan 8.240 nan 0.000 0.455 433 A N 1.275 123.775 122.820 -0.534 0.000 1.898 433 A HA 0.158 4.476 4.320 -0.003 0.000 0.216 433 A C 2.375 179.852 177.584 -0.178 0.000 1.181 433 A CA 1.816 53.468 52.037 -0.642 0.000 0.620 433 A CB -0.777 17.316 19.000 -1.512 0.000 0.819 433 A HN 0.492 nan 8.150 nan 0.000 0.442 434 M N -0.414 119.134 119.600 -0.086 0.000 2.132 434 M HA -0.137 4.341 4.480 -0.003 0.000 0.263 434 M C 2.223 178.478 176.300 -0.075 0.000 1.065 434 M CA 2.156 57.442 55.300 -0.022 0.000 1.122 434 M CB -0.475 32.103 32.600 -0.036 0.000 1.365 434 M HN 0.583 nan 8.290 nan 0.000 0.411 435 Q N -0.415 119.337 119.800 -0.081 0.000 2.124 435 Q HA -0.153 4.185 4.340 -0.003 0.000 0.202 435 Q C 0.540 176.517 176.000 -0.039 0.000 0.977 435 Q CA 1.379 57.148 55.803 -0.056 0.000 0.850 435 Q CB -0.017 28.685 28.738 -0.061 0.000 0.901 435 Q HN 0.526 nan 8.270 nan 0.000 0.429 436 N N 0.188 118.859 118.700 -0.047 0.000 2.251 436 N HA 0.022 4.760 4.740 -0.003 0.000 0.217 436 N C -0.562 174.995 175.510 0.079 0.000 1.124 436 N CA 0.147 53.211 53.050 0.022 0.000 0.843 436 N CB 0.921 39.434 38.487 0.043 0.000 1.024 436 N HN 0.027 nan 8.380 nan 0.000 0.501 437 S N 0.551 116.241 115.700 -0.015 0.000 3.378 437 S HA -0.152 4.316 4.470 -0.003 0.000 0.365 437 S C 0.062 174.546 174.600 -0.193 0.000 0.951 437 S CA -0.044 58.130 58.200 -0.044 0.000 1.274 437 S CB -1.140 62.060 63.200 0.001 0.000 0.915 437 S HN 0.130 nan 8.310 nan 0.000 0.513 438 V N 4.405 124.047 119.914 -0.454 0.000 2.352 438 V HA 0.108 4.227 4.120 -0.003 0.000 0.253 438 V C 1.515 177.022 176.094 -0.978 0.000 1.083 438 V CA -0.397 61.127 62.300 -1.294 0.000 0.993 438 V CB 0.794 31.900 31.823 -1.194 0.000 1.111 438 V HN 0.570 nan 8.190 nan 0.000 0.490 439 N N 5.003 123.017 118.700 -1.144 0.000 2.094 439 N HA -0.196 4.543 4.740 -0.003 0.000 0.191 439 N C 1.775 177.194 175.510 -0.152 0.000 1.023 439 N CA 1.951 54.778 53.050 -0.371 0.000 0.857 439 N CB -0.189 38.168 38.487 -0.216 0.000 1.013 439 N HN 0.923 nan 8.380 nan 0.000 0.426 440 W N 0.023 121.095 121.300 -0.380 0.000 2.374 440 W HA -0.163 4.495 4.660 -0.003 0.000 0.288 440 W C 1.784 178.244 176.519 -0.098 0.000 1.218 440 W CA 0.252 57.502 57.345 -0.158 0.000 1.245 440 W CB -1.239 28.088 29.460 -0.221 0.000 1.126 440 W HN 0.071 nan 8.180 nan 0.000 0.545 441 Y N 1.264 121.138 120.300 -0.709 0.000 2.145 441 Y HA -0.192 4.356 4.550 -0.003 0.000 0.286 441 Y C 2.282 177.815 175.900 -0.613 0.000 1.145 441 Y CA 2.501 60.106 58.100 -0.825 0.000 1.148 441 Y CB -1.086 36.552 38.460 -1.369 0.000 0.981 441 Y HN -0.183 nan 8.280 nan 0.000 0.507 442 F N 0.281 120.204 119.950 -0.045 0.000 2.367 442 F HA -0.050 4.475 4.527 -0.003 0.000 0.298 442 F C 2.190 177.979 175.800 -0.019 0.000 1.094 442 F CA 1.278 59.224 58.000 -0.089 0.000 1.409 442 F CB -0.403 38.508 39.000 -0.147 0.000 1.064 442 F HN 0.046 nan 8.300 nan 0.000 0.528 443 E N 0.116 120.481 120.200 0.276 0.000 2.106 443 E HA -0.187 4.161 4.350 -0.003 0.000 0.192 443 E C 2.232 178.947 176.600 0.192 0.000 0.984 443 E CA 0.674 57.283 56.400 0.349 0.000 0.806 443 E CB -0.130 29.769 29.700 0.331 0.000 0.750 443 E HN 0.278 nan 8.360 nan 0.000 0.458 444 R N 0.670 121.230 120.500 0.101 0.000 2.092 444 R HA -0.089 4.249 4.340 -0.003 0.000 0.231 444 R C 2.194 178.474 176.300 -0.034 0.000 1.119 444 R CA 0.943 57.069 56.100 0.045 0.000 0.970 444 R CB -0.073 30.256 30.300 0.048 0.000 0.864 444 R HN 0.162 nan 8.270 nan 0.000 0.440 445 I N -0.196 120.294 120.570 -0.133 0.000 2.179 445 I HA -0.273 3.896 4.170 -0.003 0.000 0.242 445 I C 2.474 178.601 176.117 0.017 0.000 1.088 445 I CA 1.322 62.554 61.300 -0.113 0.000 1.357 445 I CB -0.390 37.510 38.000 -0.168 0.000 1.051 445 I HN 0.233 nan 8.210 nan 0.000 0.409 446 S N 0.605 116.344 115.700 0.065 0.000 2.400 446 S HA -0.226 4.242 4.470 -0.003 0.000 0.232 446 S C 1.596 176.293 174.600 0.162 0.000 1.025 446 S CA 1.789 60.077 58.200 0.147 0.000 0.993 446 S CB -0.352 62.974 63.200 0.211 0.000 0.808 446 S HN 0.373 nan 8.310 nan 0.000 0.478 447 D N 0.678 121.158 120.400 0.134 0.000 2.264 447 D HA -0.037 4.601 4.640 -0.003 0.000 0.208 447 D C 1.864 178.235 176.300 0.118 0.000 0.966 447 D CA 0.839 54.913 54.000 0.122 0.000 0.864 447 D CB -0.276 40.586 40.800 0.104 0.000 0.933 447 D HN 0.471 nan 8.370 nan 0.000 0.499 448 Q N -0.429 119.426 119.800 0.092 0.000 2.425 448 Q HA 0.086 4.424 4.340 -0.003 0.000 0.204 448 Q C -0.164 175.884 176.000 0.079 0.000 0.933 448 Q CA 0.241 56.084 55.803 0.067 0.000 0.939 448 Q CB 0.609 29.361 28.738 0.022 0.000 1.044 448 Q HN 0.137 nan 8.270 nan 0.000 0.513 449 I N 1.980 122.636 120.570 0.144 0.000 2.315 449 I HA 0.294 4.462 4.170 -0.003 0.000 0.291 449 I C -2.248 174.037 176.117 0.280 0.000 1.006 449 I CA -3.627 57.772 61.300 0.164 0.000 1.265 449 I CB 0.556 38.704 38.000 0.246 0.000 1.387 449 I HN -0.143 nan 8.210 nan 0.000 0.475 450 P HA 0.139 nan 4.420 nan 0.000 0.268 450 P C 0.897 178.214 177.300 0.029 0.000 1.204 450 P CA -0.331 62.840 63.100 0.118 0.000 0.768 450 P CB 1.003 32.739 31.700 0.059 0.000 0.842 451 K N 3.364 123.596 120.400 -0.279 0.000 2.113 451 K HA -0.290 4.028 4.320 -0.003 0.000 0.208 451 K C 2.031 178.415 176.600 -0.361 0.000 1.047 451 K CA 2.205 58.013 56.287 -0.797 0.000 0.928 451 K CB -0.713 31.203 32.500 -0.973 0.000 0.716 451 K HN 0.505 nan 8.250 nan 0.000 0.446 452 N N 0.509 119.098 118.700 -0.185 0.000 2.104 452 N HA -0.265 4.474 4.740 -0.003 0.000 0.190 452 N C 1.779 177.232 175.510 -0.094 0.000 1.024 452 N CA 1.812 54.789 53.050 -0.121 0.000 0.853 452 N CB -0.958 37.489 38.487 -0.066 0.000 1.008 452 N HN 0.473 nan 8.380 nan 0.000 0.424 453 Y N 1.478 121.688 120.300 -0.150 0.000 2.114 453 Y HA -0.186 4.361 4.550 -0.005 0.000 0.284 453 Y C 2.838 178.602 175.900 -0.226 0.000 1.143 453 Y CA 2.641 60.645 58.100 -0.159 0.000 1.135 453 Y CB -0.561 37.828 38.460 -0.119 0.000 0.980 453 Y HN 0.335 nan 8.280 nan 0.000 0.499 454 T N 1.014 115.514 114.554 -0.090 0.000 2.684 454 T HA -0.271 4.077 4.350 -0.003 0.000 0.267 454 T C 2.103 176.668 174.700 -0.225 0.000 1.036 454 T CA 1.703 63.698 62.100 -0.176 0.000 1.148 454 T CB -0.953 68.004 68.868 0.147 0.000 0.863 454 T HN 0.533 nan 8.240 nan 0.000 0.436 455 A N 1.315 124.009 122.820 -0.210 0.000 1.908 455 A HA -0.167 4.152 4.320 -0.003 0.000 0.218 455 A C 2.585 180.067 177.584 -0.171 0.000 1.181 455 A CA 2.244 54.178 52.037 -0.171 0.000 0.627 455 A CB -1.352 17.547 19.000 -0.169 0.000 0.818 455 A HN 0.485 nan 8.150 nan 0.000 0.445 456 T N -0.136 114.279 114.554 -0.232 0.000 2.746 456 T HA -0.139 4.209 4.350 -0.003 0.000 0.267 456 T C 2.117 176.669 174.700 -0.247 0.000 1.039 456 T CA 1.570 63.530 62.100 -0.234 0.000 1.142 456 T CB -0.228 68.476 68.868 -0.272 0.000 0.866 456 T HN 0.473 nan 8.240 nan 0.000 0.444 457 Q N 0.879 120.445 119.800 -0.389 0.000 2.079 457 Q HA 0.095 4.433 4.340 -0.003 0.000 0.200 457 Q C 2.506 178.516 176.000 0.017 0.000 0.974 457 Q CA 0.987 56.651 55.803 -0.230 0.000 0.840 457 Q CB -0.714 27.719 28.738 -0.507 0.000 0.898 457 Q HN 0.487 nan 8.270 nan 0.000 0.430 458 L N 0.605 121.832 121.223 0.006 0.000 2.131 458 L HA -0.177 4.161 4.340 -0.003 0.000 0.210 458 L C 2.765 179.684 176.870 0.081 0.000 1.092 458 L CA 1.729 56.633 54.840 0.106 0.000 0.759 458 L CB -0.912 41.200 42.059 0.088 0.000 0.903 458 L HN 0.235 nan 8.230 nan 0.000 0.435 459 K N 0.163 120.569 120.400 0.011 0.000 2.062 459 K HA -0.110 4.208 4.320 -0.003 0.000 0.205 459 K C 2.220 178.831 176.600 0.018 0.000 1.051 459 K CA 1.559 57.848 56.287 0.004 0.000 0.941 459 K CB -1.377 31.102 32.500 -0.035 0.000 0.719 459 K HN 0.456 nan 8.250 nan 0.000 0.440 460 Q N 0.358 120.168 119.800 0.017 0.000 2.224 460 Q HA 0.242 4.580 4.340 -0.003 0.000 0.203 460 Q C 2.175 178.228 176.000 0.089 0.000 0.970 460 Q CA 1.466 57.291 55.803 0.037 0.000 0.865 460 Q CB -0.475 28.277 28.738 0.025 0.000 0.922 460 Q HN 0.631 nan 8.270 nan 0.000 0.445 461 L N -0.407 120.897 121.223 0.135 0.000 2.567 461 L HA 0.166 4.504 4.340 -0.003 0.000 0.225 461 L C -0.078 176.846 176.870 0.090 0.000 1.119 461 L CA 0.170 55.107 54.840 0.161 0.000 0.871 461 L CB -0.066 42.150 42.059 0.261 0.000 1.036 461 L HN 0.553 nan 8.230 nan 0.000 0.459 462 N N -0.919 117.823 118.700 0.070 0.000 2.725 462 N HA -0.302 4.436 4.740 -0.003 0.000 0.251 462 N C -0.252 175.253 175.510 -0.008 0.000 1.031 462 N CA 0.260 53.328 53.050 0.030 0.000 0.720 462 N CB -1.436 37.056 38.487 0.009 0.000 0.930 462 N HN 0.319 nan 8.380 nan 0.000 0.543 463 Y N 1.358 121.624 120.300 -0.057 0.000 2.620 463 Y HA 0.281 4.829 4.550 -0.003 0.000 0.352 463 Y C 1.584 177.433 175.900 -0.085 0.000 1.140 463 Y CA 0.955 58.990 58.100 -0.107 0.000 1.529 463 Y CB -0.471 37.925 38.460 -0.106 0.000 1.321 463 Y HN 0.427 nan 8.280 nan 0.000 0.501 464 G N 4.606 113.235 108.800 -0.285 0.000 2.634 464 G HA2 -0.504 3.454 3.960 -0.003 0.000 0.309 464 G HA3 -0.504 3.454 3.960 -0.003 0.000 0.309 464 G C 0.851 175.755 174.900 0.007 0.000 1.265 464 G CA 0.756 45.756 45.100 -0.167 0.000 0.998 464 G HN 0.888 nan 8.290 nan 0.000 0.551 465 N N 1.388 120.124 118.700 0.059 0.000 2.461 465 N HA 0.025 4.764 4.740 -0.003 0.000 0.188 465 N C 0.976 176.537 175.510 0.084 0.000 1.134 465 N CA 1.305 54.401 53.050 0.077 0.000 0.878 465 N CB -0.236 38.301 38.487 0.083 0.000 0.972 465 N HN 0.975 nan 8.380 nan 0.000 0.456 466 K N -1.059 119.414 120.400 0.122 0.000 2.960 466 K HA -0.241 4.077 4.320 -0.003 0.000 0.259 466 K C -0.581 176.050 176.600 0.052 0.000 1.025 466 K CA 0.752 57.099 56.287 0.100 0.000 0.756 466 K CB -1.849 30.687 32.500 0.060 0.000 1.221 466 K HN 0.312 nan 8.250 nan 0.000 0.483 467 N N 1.374 120.117 118.700 0.072 0.000 2.500 467 N HA 0.161 4.899 4.740 -0.003 0.000 0.236 467 N C 0.609 176.145 175.510 0.043 0.000 1.022 467 N CA -0.256 52.825 53.050 0.051 0.000 0.935 467 N CB 0.568 39.097 38.487 0.071 0.000 1.147 467 N HN 0.169 nan 8.380 nan 0.000 0.512 468 L N 2.316 123.519 121.223 -0.034 0.000 2.492 468 L HA 0.175 4.513 4.340 -0.003 0.000 0.223 468 L C 1.733 178.619 176.870 0.026 0.000 1.132 468 L CA 0.322 55.085 54.840 -0.128 0.000 0.850 468 L CB -0.860 41.068 42.059 -0.220 0.000 0.966 468 L HN 0.716 nan 8.230 nan 0.000 0.454 469 G N 0.703 109.537 108.800 0.057 0.000 2.652 469 G HA2 -0.507 3.451 3.960 -0.003 0.000 0.318 469 G HA3 -0.507 3.451 3.960 -0.003 0.000 0.318 469 G C 1.040 176.001 174.900 0.102 0.000 1.295 469 G CA 0.678 45.829 45.100 0.085 0.000 0.999 469 G HN 0.422 nan 8.290 nan 0.000 0.548 470 S N -1.405 114.370 115.700 0.126 0.000 2.607 470 S HA 0.355 4.823 4.470 -0.003 0.000 0.224 470 S C 1.112 175.851 174.600 0.231 0.000 0.969 470 S CA 1.160 59.443 58.200 0.138 0.000 0.927 470 S CB -0.169 63.094 63.200 0.105 0.000 0.772 470 S HN 2.175 nan 8.310 nan 0.000 0.533 471 Y N -0.448 119.904 120.300 0.087 0.000 3.389 471 Y HA -0.200 4.348 4.550 -0.003 0.000 0.213 471 Y C 0.297 176.387 175.900 0.316 0.000 1.272 471 Y CA 0.748 58.930 58.100 0.137 0.000 1.444 471 Y CB -1.871 36.601 38.460 0.020 0.000 1.445 471 Y HN 0.546 nan 8.280 nan 0.000 0.583 472 K N 0.207 120.720 120.400 0.188 0.000 2.690 472 K HA 0.693 5.011 4.320 -0.003 0.000 0.243 472 K C 0.725 177.256 176.600 -0.115 0.000 0.982 472 K CA -0.164 56.148 56.287 0.041 0.000 0.955 472 K CB 0.693 33.219 32.500 0.043 0.000 1.185 472 K HN 0.708 nan 8.250 nan 0.000 0.467 473 S N 0.580 116.035 115.700 -0.407 0.000 3.581 473 S HA -0.248 4.221 4.470 -0.003 0.000 0.354 473 S C 0.996 175.058 174.600 -0.896 0.000 1.059 473 S CA 1.538 59.059 58.200 -1.132 0.000 1.060 473 S CB -2.286 60.485 63.200 -0.715 0.000 0.908 473 S HN 1.415 nan 8.310 nan 0.000 0.475 474 Y N -0.749 119.338 120.300 -0.355 0.000 2.403 474 Y HA 0.064 4.612 4.550 -0.003 0.000 0.291 474 Y C 1.596 177.454 175.900 -0.070 0.000 1.143 474 Y CA 0.963 59.004 58.100 -0.098 0.000 1.257 474 Y CB -1.072 37.432 38.460 0.074 0.000 0.984 474 Y HN 0.738 nan 8.280 nan 0.000 0.550 475 W N -0.769 120.195 121.300 -0.559 0.000 3.256 475 W HA 0.361 5.020 4.660 -0.002 0.000 0.269 475 W C 0.155 176.604 176.519 -0.116 0.000 1.310 475 W CA -0.486 56.626 57.345 -0.389 0.000 1.673 475 W CB -0.128 28.966 29.460 -0.610 0.000 1.115 475 W HN -0.184 nan 8.180 nan 0.000 0.686 476 M N 2.801 122.068 119.600 -0.555 0.000 2.754 476 M HA 0.220 4.698 4.480 -0.003 0.000 0.327 476 M C 0.849 177.089 176.300 -0.101 0.000 1.288 476 M CA 0.151 55.262 55.300 -0.315 0.000 1.324 476 M CB -0.692 31.623 32.600 -0.476 0.000 1.169 476 M HN 0.422 nan 8.290 nan 0.000 0.494 477 E N 0.864 121.084 120.200 0.033 0.000 2.269 477 E HA -0.235 4.114 4.350 -0.003 0.000 0.223 477 E C -0.388 176.245 176.600 0.054 0.000 1.244 477 E CA 1.705 58.155 56.400 0.085 0.000 0.713 477 E CB -2.258 27.498 29.700 0.093 0.000 1.178 477 E HN 0.768 nan 8.360 nan 0.000 0.370 478 D N -2.168 118.260 120.400 0.047 0.000 3.093 478 D HA 0.551 5.189 4.640 -0.003 0.000 0.200 478 D C 2.095 178.448 176.300 0.088 0.000 1.344 478 D CA 1.378 55.407 54.000 0.049 0.000 1.133 478 D CB 0.245 41.048 40.800 0.005 0.000 1.188 478 D HN 0.481 nan 8.370 nan 0.000 0.583 479 S N -0.298 115.468 115.700 0.109 0.000 2.371 479 S HA -0.020 4.449 4.470 -0.003 0.000 0.224 479 S C 0.960 175.640 174.600 0.133 0.000 1.029 479 S CA 0.142 58.413 58.200 0.117 0.000 0.978 479 S CB -0.292 62.981 63.200 0.121 0.000 0.833 479 S HN 0.340 nan 8.310 nan 0.000 0.466 480 L N 2.851 124.179 121.223 0.175 0.000 2.410 480 L HA 0.396 4.734 4.340 -0.003 0.000 0.273 480 L C -0.429 176.550 176.870 0.181 0.000 1.144 480 L CA 0.547 55.498 54.840 0.185 0.000 0.863 480 L CB 0.067 42.255 42.059 0.215 0.000 1.140 480 L HN 0.220 nan 8.230 nan 0.000 0.463 481 K N 6.112 126.615 120.400 0.172 0.000 2.502 481 K HA 0.661 4.979 4.320 -0.003 0.000 0.257 481 K C -1.466 175.187 176.600 0.088 0.000 0.938 481 K CA -0.763 55.615 56.287 0.152 0.000 0.819 481 K CB 2.734 35.289 32.500 0.093 0.000 1.333 481 K HN 0.607 nan 8.250 nan 0.000 0.434 482 I N 0.627 121.236 120.570 0.065 0.000 2.841 482 I HA 0.263 4.432 4.170 -0.003 0.000 0.298 482 I C -0.865 175.270 176.117 0.031 0.000 1.304 482 I CA -0.383 60.847 61.300 -0.118 0.000 1.019 482 I CB 2.278 40.006 38.000 -0.454 0.000 1.282 482 I HN 0.849 nan 8.210 nan 0.000 0.432 483 S N 3.835 119.498 115.700 -0.063 0.000 2.672 483 S HA 0.302 4.770 4.470 -0.003 0.000 0.276 483 S C 0.613 175.312 174.600 0.165 0.000 1.207 483 S CA -0.377 57.865 58.200 0.071 0.000 1.002 483 S CB 1.473 64.674 63.200 0.002 0.000 0.998 483 S HN 0.779 nan 8.310 nan 0.000 0.542 484 N N 0.345 119.231 118.700 0.310 0.000 2.104 484 N HA -0.092 4.646 4.740 -0.003 0.000 0.190 484 N C 1.574 177.191 175.510 0.179 0.000 1.024 484 N CA 1.594 54.876 53.050 0.386 0.000 0.853 484 N CB -0.601 38.127 38.487 0.401 0.000 1.008 484 N HN 0.700 nan 8.380 nan 0.000 0.424 485 L N 0.588 121.876 121.223 0.107 0.000 2.012 485 L HA -0.170 4.169 4.340 -0.003 0.000 0.210 485 L C 1.712 178.517 176.870 -0.108 0.000 1.073 485 L CA 1.671 56.540 54.840 0.048 0.000 0.748 485 L CB -0.339 41.766 42.059 0.077 0.000 0.891 485 L HN 0.327 nan 8.230 nan 0.000 0.431 486 E N -0.853 119.158 120.200 -0.315 0.000 2.204 486 E HA -0.238 4.111 4.350 -0.003 0.000 0.194 486 E C 2.170 178.588 176.600 -0.303 0.000 0.989 486 E CA 0.753 56.864 56.400 -0.482 0.000 0.824 486 E CB 0.039 29.316 29.700 -0.706 0.000 0.756 486 E HN 0.551 nan 8.360 nan 0.000 0.477 487 Q N 0.168 119.844 119.800 -0.207 0.000 2.135 487 Q HA -0.147 4.191 4.340 -0.003 0.000 0.204 487 Q C 2.364 178.349 176.000 -0.024 0.000 0.981 487 Q CA 1.164 56.861 55.803 -0.176 0.000 0.856 487 Q CB -0.045 28.592 28.738 -0.169 0.000 0.902 487 Q HN 0.258 nan 8.270 nan 0.000 0.425 488 V N 0.785 120.720 119.914 0.036 0.000 2.407 488 V HA -0.192 3.926 4.120 -0.003 0.000 0.245 488 V C 2.271 178.384 176.094 0.031 0.000 1.041 488 V CA 1.100 63.474 62.300 0.124 0.000 1.040 488 V CB -0.399 31.564 31.823 0.233 0.000 0.671 488 V HN 0.243 nan 8.190 nan 0.000 0.455 489 I N -0.183 120.377 120.570 -0.017 0.000 2.179 489 I HA -0.207 3.961 4.170 -0.003 0.000 0.242 489 I C 2.388 178.427 176.117 -0.130 0.000 1.088 489 I CA 1.298 62.543 61.300 -0.091 0.000 1.357 489 I CB -0.402 37.521 38.000 -0.129 0.000 1.051 489 I HN 0.137 nan 8.210 nan 0.000 0.409 490 V N 0.529 120.382 119.914 -0.102 0.000 2.295 490 V HA -0.291 3.827 4.120 -0.003 0.000 0.246 490 V C 2.293 178.462 176.094 0.125 0.000 1.049 490 V CA 1.817 64.101 62.300 -0.027 0.000 1.024 490 V CB -0.707 31.038 31.823 -0.131 0.000 0.648 490 V HN 0.337 nan 8.190 nan 0.000 0.447 491 F N 1.353 121.268 119.950 -0.058 0.000 2.102 491 F HA -0.106 4.419 4.527 -0.003 0.000 0.298 491 F C 2.449 178.035 175.800 -0.356 0.000 1.105 491 F CA 1.872 59.819 58.000 -0.088 0.000 1.239 491 F CB -0.599 38.378 39.000 -0.039 0.000 0.991 491 F HN 0.026 nan 8.300 nan 0.000 0.474 492 K N 0.623 120.622 120.400 -0.668 0.000 2.032 492 K HA -0.212 4.106 4.320 -0.003 0.000 0.209 492 K C 1.775 177.983 176.600 -0.653 0.000 1.048 492 K CA 1.686 57.189 56.287 -1.307 0.000 0.927 492 K CB -0.597 31.207 32.500 -1.161 0.000 0.712 492 K HN 0.250 nan 8.250 nan 0.000 0.441 493 N N 1.088 119.579 118.700 -0.349 0.000 2.120 493 N HA -0.170 4.568 4.740 -0.003 0.000 0.188 493 N C 1.828 177.285 175.510 -0.089 0.000 1.024 493 N CA 1.326 54.268 53.050 -0.180 0.000 0.852 493 N CB -0.300 38.132 38.487 -0.092 0.000 1.003 493 N HN 0.316 nan 8.380 nan 0.000 0.424 494 M N -0.154 119.429 119.600 -0.027 0.000 2.108 494 M HA -0.118 4.360 4.480 -0.003 0.000 0.261 494 M C 1.402 177.666 176.300 -0.059 0.000 1.066 494 M CA 1.384 56.717 55.300 0.055 0.000 1.107 494 M CB 0.099 32.757 32.600 0.096 0.000 1.356 494 M HN 0.006 nan 8.290 nan 0.000 0.406 495 M N -0.527 118.935 119.600 -0.230 0.000 2.334 495 M HA -0.031 4.447 4.480 -0.003 0.000 0.266 495 M C 1.683 177.856 176.300 -0.212 0.000 1.082 495 M CA 1.243 56.376 55.300 -0.277 0.000 1.141 495 M CB -1.014 31.284 32.600 -0.504 0.000 1.380 495 M HN 0.213 nan 8.290 nan 0.000 0.440 496 E N 0.071 120.131 120.200 -0.234 0.000 2.307 496 E HA 0.109 4.457 4.350 -0.003 0.000 0.195 496 E C 0.625 177.171 176.600 -0.089 0.000 0.975 496 E CA 0.112 56.416 56.400 -0.160 0.000 0.878 496 E CB 0.166 29.754 29.700 -0.188 0.000 0.845 496 E HN 0.570 nan 8.360 nan 0.000 0.488 497 Q N 1.356 121.114 119.800 -0.071 0.000 2.421 497 Q HA 0.065 4.403 4.340 -0.003 0.000 0.255 497 Q C 0.289 176.285 176.000 -0.007 0.000 1.013 497 Q CA -0.163 55.624 55.803 -0.028 0.000 0.895 497 Q CB 0.389 29.122 28.738 -0.008 0.000 1.271 497 Q HN -0.095 nan 8.270 nan 0.000 0.460 498 N N 2.719 121.417 118.700 -0.003 0.000 2.739 498 N HA -0.015 4.723 4.740 -0.003 0.000 0.266 498 N C -1.140 174.374 175.510 0.008 0.000 1.168 498 N CA 0.112 53.163 53.050 0.001 0.000 1.055 498 N CB -0.417 38.070 38.487 -0.000 0.000 1.393 498 N HN 0.617 nan 8.380 nan 0.000 0.514 499 N N -0.045 118.662 118.700 0.012 0.000 3.002 499 N HA 0.147 4.885 4.740 -0.003 0.000 0.331 499 N C 0.989 176.468 175.510 -0.051 0.000 1.384 499 N CA -0.672 52.377 53.050 -0.001 0.000 0.780 499 N CB 0.416 38.920 38.487 0.028 0.000 1.492 499 N HN 0.268 nan 8.380 nan 0.000 0.608 500 H N -0.292 118.655 119.070 -0.205 0.000 2.524 500 H HA 0.092 4.646 4.556 -0.004 0.000 0.282 500 H C -0.345 174.855 175.328 -0.214 0.000 1.016 500 H CA 0.032 55.939 56.048 -0.235 0.000 1.270 500 H CB -0.333 29.254 29.762 -0.292 0.000 1.394 500 H HN 0.367 nan 8.280 nan 0.000 0.568 501 F N 3.425 123.072 119.950 -0.506 0.000 2.543 501 F HA 0.046 4.573 4.527 -0.000 0.000 0.375 501 F C 1.317 177.044 175.800 -0.122 0.000 1.075 501 F CA -0.248 57.560 58.000 -0.319 0.000 1.225 501 F CB 0.646 39.493 39.000 -0.256 0.000 1.099 501 F HN 0.130 nan 8.300 nan 0.000 0.561 502 S N 2.331 118.099 115.700 0.113 0.000 2.584 502 S HA 0.289 4.758 4.470 -0.003 0.000 0.270 502 S C 1.177 175.810 174.600 0.055 0.000 1.346 502 S CA -0.407 57.837 58.200 0.074 0.000 1.018 502 S CB 1.358 64.604 63.200 0.077 0.000 0.899 502 S HN 0.792 nan 8.310 nan 0.000 0.542 503 K N 1.368 121.790 120.400 0.037 0.000 2.097 503 K HA -0.017 4.301 4.320 -0.003 0.000 0.206 503 K C 2.578 179.189 176.600 0.017 0.000 1.049 503 K CA 2.095 58.394 56.287 0.020 0.000 0.933 503 K CB -2.005 30.505 32.500 0.016 0.000 0.717 503 K HN 0.954 nan 8.250 nan 0.000 0.442 504 K N 0.520 120.936 120.400 0.026 0.000 2.057 504 K HA 0.316 4.634 4.320 -0.003 0.000 0.207 504 K C 2.681 179.286 176.600 0.010 0.000 1.049 504 K CA 1.694 57.994 56.287 0.022 0.000 0.931 504 K CB -1.167 31.354 32.500 0.035 0.000 0.714 504 K HN 0.749 nan 8.250 nan 0.000 0.440 505 A N 1.440 124.265 122.820 0.009 0.000 1.873 505 A HA -0.145 4.173 4.320 -0.003 0.000 0.215 505 A C 2.393 179.955 177.584 -0.035 0.000 1.186 505 A CA 1.962 53.991 52.037 -0.014 0.000 0.616 505 A CB -0.281 18.725 19.000 0.012 0.000 0.823 505 A HN 0.592 nan 8.150 nan 0.000 0.442 506 K N -0.112 120.271 120.400 -0.029 0.000 2.097 506 K HA -0.136 4.182 4.320 -0.003 0.000 0.206 506 K C 1.800 178.377 176.600 -0.039 0.000 1.049 506 K CA 1.658 57.910 56.287 -0.058 0.000 0.933 506 K CB -0.320 32.144 32.500 -0.060 0.000 0.717 506 K HN 0.622 nan 8.250 nan 0.000 0.442 507 N N 0.673 119.364 118.700 -0.015 0.000 2.120 507 N HA -0.206 4.532 4.740 -0.003 0.000 0.188 507 N C 1.998 177.518 175.510 0.016 0.000 1.024 507 N CA 0.803 53.856 53.050 0.005 0.000 0.852 507 N CB 0.017 38.512 38.487 0.013 0.000 1.003 507 N HN 0.231 nan 8.380 nan 0.000 0.424 508 Q N 0.654 120.457 119.800 0.004 0.000 2.119 508 Q HA -0.108 4.231 4.340 -0.003 0.000 0.201 508 Q C 2.108 178.109 176.000 0.001 0.000 0.972 508 Q CA 0.824 56.630 55.803 0.005 0.000 0.847 508 Q CB 0.057 28.793 28.738 -0.002 0.000 0.903 508 Q HN 0.276 nan 8.270 nan 0.000 0.433 509 L N 0.193 121.403 121.223 -0.022 0.000 2.017 509 L HA -0.127 4.212 4.340 -0.003 0.000 0.208 509 L C 2.168 179.053 176.870 0.025 0.000 1.073 509 L CA 1.933 56.752 54.840 -0.036 0.000 0.745 509 L CB -0.715 41.285 42.059 -0.098 0.000 0.894 509 L HN 0.070 nan 8.230 nan 0.000 0.432 510 S N -0.675 115.053 115.700 0.047 0.000 2.370 510 S HA -0.190 4.278 4.470 -0.003 0.000 0.226 510 S C 1.994 176.736 174.600 0.236 0.000 1.033 510 S CA 1.500 59.765 58.200 0.108 0.000 1.011 510 S CB -0.415 62.794 63.200 0.015 0.000 0.852 510 S HN 0.590 nan 8.310 nan 0.000 0.457 511 S N 1.574 117.364 115.700 0.150 0.000 2.383 511 S HA -0.127 4.341 4.470 -0.003 0.000 0.229 511 S C 2.264 176.908 174.600 0.074 0.000 1.030 511 S CA 1.375 59.649 58.200 0.122 0.000 1.002 511 S CB -0.429 62.808 63.200 0.062 0.000 0.829 511 S HN 0.779 nan 8.310 nan 0.000 0.467 512 S N 1.191 116.919 115.700 0.048 0.000 2.453 512 S HA 0.113 4.581 4.470 -0.003 0.000 0.231 512 S C 1.487 176.095 174.600 0.013 0.000 1.005 512 S CA 0.551 58.755 58.200 0.006 0.000 0.949 512 S CB -0.402 62.789 63.200 -0.016 0.000 0.774 512 S HN 0.468 nan 8.310 nan 0.000 0.510 513 L N 0.605 121.876 121.223 0.080 0.000 2.607 513 L HA 0.416 4.754 4.340 -0.003 0.000 0.228 513 L C 0.503 177.421 176.870 0.081 0.000 1.123 513 L CA -0.361 54.535 54.840 0.094 0.000 0.890 513 L CB -0.100 42.047 42.059 0.147 0.000 1.103 513 L HN 0.290 nan 8.230 nan 0.000 0.468 514 L N 0.653 121.875 121.223 -0.000 0.000 2.462 514 L HA 0.002 4.340 4.340 -0.003 0.000 0.272 514 L C 0.844 177.590 176.870 -0.206 0.000 1.166 514 L CA 0.727 55.352 54.840 -0.359 0.000 0.880 514 L CB 0.469 42.306 42.059 -0.370 0.000 1.142 514 L HN -0.049 nan 8.230 nan 0.000 0.473 515 I N 3.315 123.759 120.570 -0.209 0.000 3.366 515 I HA 0.236 4.404 4.170 -0.003 0.000 0.267 515 I C 0.924 176.985 176.117 -0.093 0.000 1.149 515 I CA 0.945 62.202 61.300 -0.071 0.000 1.436 515 I CB -1.169 36.867 38.000 0.059 0.000 1.379 515 I HN 0.584 nan 8.210 nan 0.000 0.460 516 K N 1.584 121.915 120.400 -0.115 0.000 2.464 516 K HA 0.698 5.016 4.320 -0.003 0.000 0.253 516 K C -0.639 175.834 176.600 -0.211 0.000 0.933 516 K CA -0.831 55.386 56.287 -0.117 0.000 0.801 516 K CB 2.309 34.806 32.500 -0.004 0.000 1.271 516 K HN 0.111 nan 8.250 nan 0.000 0.430 517 K N 2.330 122.583 120.400 -0.245 0.000 2.507 517 K HA 0.415 4.733 4.320 -0.003 0.000 0.251 517 K C -1.053 175.366 176.600 -0.301 0.000 0.943 517 K CA -0.546 55.579 56.287 -0.271 0.000 0.794 517 K CB 1.034 33.417 32.500 -0.195 0.000 1.188 517 K HN 1.022 nan 8.250 nan 0.000 0.428 518 N N 1.457 119.924 118.700 -0.389 0.000 3.316 518 N HA 0.143 4.881 4.740 -0.003 0.000 0.300 518 N C 0.549 175.920 175.510 -0.232 0.000 1.567 518 N CA -0.295 52.567 53.050 -0.313 0.000 0.821 518 N CB 0.620 38.875 38.487 -0.387 0.000 1.748 518 N HN 0.432 nan 8.380 nan 0.000 0.603 519 E N -0.763 119.340 120.200 -0.161 0.000 2.268 519 E HA -0.081 4.268 4.350 -0.003 0.000 0.195 519 E C 1.848 178.406 176.600 -0.070 0.000 0.995 519 E CA 2.203 58.546 56.400 -0.095 0.000 0.836 519 E CB -0.887 28.776 29.700 -0.061 0.000 0.763 519 E HN 0.766 nan 8.360 nan 0.000 0.491 520 K N -0.834 119.515 120.400 -0.085 0.000 2.308 520 K HA 0.437 4.756 4.320 -0.003 0.000 0.197 520 K C 0.754 177.438 176.600 0.139 0.000 1.049 520 K CA 1.017 57.329 56.287 0.041 0.000 0.991 520 K CB -0.025 32.559 32.500 0.140 0.000 0.836 520 K HN 0.915 nan 8.250 nan 0.000 0.500 521 Y N -2.880 117.418 120.300 -0.004 0.000 2.713 521 Y HA 0.669 5.217 4.550 -0.003 0.000 0.335 521 Y C -1.565 174.328 175.900 -0.011 0.000 1.222 521 Y CA -1.757 56.352 58.100 0.014 0.000 1.061 521 Y CB 0.874 39.352 38.460 0.029 0.000 1.314 521 Y HN -0.020 nan 8.280 nan 0.000 0.453 522 E N 1.814 122.143 120.200 0.215 0.000 2.218 522 E HA 0.510 4.858 4.350 -0.003 0.000 0.263 522 E C -1.943 174.744 176.600 0.145 0.000 0.879 522 E CA -0.945 55.476 56.400 0.035 0.000 0.762 522 E CB 2.905 32.619 29.700 0.022 0.000 1.166 522 E HN 0.632 nan 8.360 nan 0.000 0.415 523 L N 3.781 125.031 121.223 0.044 0.000 2.313 523 L HA 0.478 4.816 4.340 -0.003 0.000 0.283 523 L C -1.781 174.980 176.870 -0.181 0.000 1.013 523 L CA -0.334 54.574 54.840 0.114 0.000 0.816 523 L CB 0.441 42.662 42.059 0.270 0.000 1.236 523 L HN 0.408 nan 8.230 nan 0.000 0.419 524 Y N 3.388 123.601 120.300 -0.144 0.000 2.524 524 Y HA 0.929 5.478 4.550 -0.002 0.000 0.344 524 Y C 0.653 176.463 175.900 -0.151 0.000 1.012 524 Y CA -0.370 57.573 58.100 -0.263 0.000 1.068 524 Y CB 2.440 40.432 38.460 -0.780 0.000 1.249 524 Y HN 0.771 nan 8.280 nan 0.000 0.468 525 G N 1.377 110.198 108.800 0.034 0.000 2.338 525 G HA2 0.472 4.430 3.960 -0.003 0.000 0.295 525 G HA3 0.472 4.430 3.960 -0.003 0.000 0.295 525 G C -2.358 172.472 174.900 -0.116 0.000 1.461 525 G CA -1.065 43.889 45.100 -0.243 0.000 0.817 525 G HN 0.425 nan 8.290 nan 0.000 0.556 526 K N 0.409 120.641 120.400 -0.281 0.000 2.507 526 K HA 0.715 5.034 4.320 -0.003 0.000 0.251 526 K C 0.299 176.982 176.600 0.138 0.000 0.943 526 K CA -0.249 56.000 56.287 -0.064 0.000 0.794 526 K CB 1.429 33.779 32.500 -0.250 0.000 1.188 526 K HN 0.935 nan 8.250 nan 0.000 0.428 527 T N -0.030 114.698 114.554 0.289 0.000 2.899 527 T HA 0.776 5.125 4.350 -0.003 0.000 0.284 527 T C 0.396 175.205 174.700 0.182 0.000 1.004 527 T CA -0.663 61.628 62.100 0.318 0.000 1.043 527 T CB 1.497 70.470 68.868 0.176 0.000 1.013 527 T HN 0.578 nan 8.240 nan 0.000 0.518 528 G N 0.194 109.151 108.800 0.261 0.000 2.701 528 G HA2 0.581 4.540 3.960 -0.003 0.000 0.300 528 G HA3 0.581 4.540 3.960 -0.003 0.000 0.300 528 G C -1.176 173.860 174.900 0.227 0.000 1.410 528 G CA -0.789 44.481 45.100 0.284 0.000 1.014 528 G HN 0.827 nan 8.290 nan 0.000 0.509 529 T N 0.508 115.151 114.554 0.147 0.000 2.928 529 T HA 0.695 5.044 4.350 -0.003 0.000 0.296 529 T C 0.174 174.944 174.700 0.116 0.000 1.000 529 T CA -0.374 61.746 62.100 0.033 0.000 0.989 529 T CB 1.836 70.642 68.868 -0.103 0.000 1.005 529 T HN 0.897 nan 8.240 nan 0.000 0.442 530 G N 0.755 109.627 108.800 0.119 0.000 2.432 530 G HA2 0.842 4.800 3.960 -0.003 0.000 0.331 530 G HA3 0.842 4.800 3.960 -0.003 0.000 0.331 530 G C -0.949 174.076 174.900 0.209 0.000 1.170 530 G CA -0.601 44.599 45.100 0.166 0.000 0.943 530 G HN 1.052 nan 8.290 nan 0.000 0.483 531 I N -1.058 119.634 120.570 0.203 0.000 2.569 531 I HA 0.910 5.078 4.170 -0.003 0.000 0.290 531 I C -0.427 175.766 176.117 0.125 0.000 1.088 531 I CA -1.098 60.318 61.300 0.194 0.000 1.047 531 I CB 1.029 39.148 38.000 0.198 0.000 1.237 531 I HN 1.463 nan 8.210 nan 0.000 0.421 532 V N 3.224 123.196 119.914 0.096 0.000 2.623 532 V HA 0.800 4.919 4.120 -0.003 0.000 0.304 532 V C 0.561 176.685 176.094 0.049 0.000 1.054 532 V CA 0.056 62.399 62.300 0.073 0.000 0.882 532 V CB 1.233 33.102 31.823 0.077 0.000 1.002 532 V HN 2.755 nan 8.190 nan 0.000 0.424 533 N N 2.665 121.388 118.700 0.040 0.000 2.735 533 N HA 0.253 4.992 4.740 -0.003 0.000 0.248 533 N C 2.324 177.838 175.510 0.007 0.000 1.083 533 N CA 2.021 55.086 53.050 0.024 0.000 0.703 533 N CB -1.376 37.125 38.487 0.023 0.000 1.005 533 N HN 3.048 nan 8.380 nan 0.000 0.550 534 G N -4.316 104.486 108.800 0.002 0.000 2.184 534 G HA2 0.354 4.312 3.960 -0.003 0.000 0.264 534 G HA3 0.354 4.312 3.960 -0.003 0.000 0.264 534 G C 0.287 175.137 174.900 -0.084 0.000 0.975 534 G CA 2.069 47.148 45.100 -0.034 0.000 0.642 534 G HN 2.360 nan 8.290 nan 0.000 0.536 535 K N -0.222 120.147 120.400 -0.051 0.000 2.324 535 K HA 0.748 5.066 4.320 -0.003 0.000 0.253 535 K C -0.055 176.553 176.600 0.013 0.000 0.932 535 K CA -0.862 55.381 56.287 -0.074 0.000 0.799 535 K CB 0.888 33.375 32.500 -0.021 0.000 1.154 535 K HN 0.481 nan 8.250 nan 0.000 0.425 536 Y N 2.208 122.515 120.300 0.011 0.000 2.702 536 Y HA -0.020 4.528 4.550 -0.003 0.000 0.336 536 Y C 1.554 177.445 175.900 -0.015 0.000 1.235 536 Y CA 0.470 58.571 58.100 0.001 0.000 1.492 536 Y CB 0.860 39.312 38.460 -0.013 0.000 1.308 536 Y HN 0.963 nan 8.280 nan 0.000 0.589 537 N N 0.894 119.684 118.700 0.149 0.000 2.036 537 N HA 0.008 4.747 4.740 -0.003 0.000 0.228 537 N C -1.054 174.430 175.510 -0.044 0.000 1.368 537 N CA -0.015 53.066 53.050 0.052 0.000 0.846 537 N CB 0.459 38.990 38.487 0.075 0.000 1.145 537 N HN 0.553 nan 8.380 nan 0.000 0.502 538 N N 0.218 118.863 118.700 -0.092 0.000 2.932 538 N HA 0.297 5.035 4.740 -0.003 0.000 0.242 538 N C -1.454 173.872 175.510 -0.306 0.000 1.351 538 N CA -0.108 52.805 53.050 -0.228 0.000 0.785 538 N CB 1.066 39.554 38.487 0.002 0.000 1.501 538 N HN 0.266 nan 8.380 nan 0.000 0.584 539 G N 1.282 109.752 108.800 -0.550 0.000 2.379 539 G HA2 0.660 4.618 3.960 -0.003 0.000 0.327 539 G HA3 0.660 4.618 3.960 -0.003 0.000 0.327 539 G C -1.204 173.465 174.900 -0.385 0.000 1.145 539 G CA -0.424 44.454 45.100 -0.370 0.000 0.905 539 G HN 0.325 nan 8.290 nan 0.000 0.466 540 W N 0.602 121.921 121.300 0.031 0.000 3.032 540 W HA 0.650 5.309 4.660 -0.002 0.000 0.335 540 W C -1.368 175.299 176.519 0.248 0.000 1.154 540 W CA -0.927 56.511 57.345 0.156 0.000 1.204 540 W CB 2.678 32.242 29.460 0.173 0.000 1.416 540 W HN 0.394 nan 8.180 nan 0.000 0.521 541 F N 2.978 123.183 119.950 0.424 0.000 2.671 541 F HA 0.679 5.204 4.527 -0.002 0.000 0.332 541 F C -1.482 174.489 175.800 0.284 0.000 1.189 541 F CA -1.351 56.826 58.000 0.296 0.000 0.988 541 F CB 0.811 39.983 39.000 0.286 0.000 1.258 541 F HN 0.016 nan 8.300 nan 0.000 0.471 542 V N 5.723 125.426 119.914 -0.350 0.000 2.495 542 V HA 0.975 5.093 4.120 -0.003 0.000 0.298 542 V C 0.124 175.735 176.094 -0.803 0.000 1.031 542 V CA 0.017 62.035 62.300 -0.471 0.000 0.871 542 V CB 1.012 32.610 31.823 -0.374 0.000 0.988 542 V HN 1.032 nan 8.190 nan 0.000 0.432 543 G N 3.402 111.612 108.800 -0.983 0.000 2.570 543 G HA2 0.675 4.633 3.960 -0.003 0.000 0.310 543 G HA3 0.675 4.633 3.960 -0.003 0.000 0.310 543 G C -1.778 172.781 174.900 -0.567 0.000 1.266 543 G CA -0.263 44.404 45.100 -0.722 0.000 0.825 543 G HN 0.978 nan 8.290 nan 0.000 0.483 544 Y N -2.177 117.941 120.300 -0.303 0.000 2.609 544 Y HA 0.790 5.338 4.550 -0.003 0.000 0.336 544 Y C -1.223 174.842 175.900 0.274 0.000 1.129 544 Y CA -1.514 56.453 58.100 -0.220 0.000 1.040 544 Y CB 1.645 39.528 38.460 -0.962 0.000 1.310 544 Y HN 0.538 nan 8.280 nan 0.000 0.460 545 V N 3.567 123.746 119.914 0.442 0.000 2.656 545 V HA 0.500 4.618 4.120 -0.003 0.000 0.307 545 V C -0.513 175.804 176.094 0.372 0.000 1.051 545 V CA -0.855 61.675 62.300 0.384 0.000 0.893 545 V CB 1.886 33.887 31.823 0.297 0.000 0.999 545 V HN 0.747 nan 8.190 nan 0.000 0.426 546 I N 4.195 124.973 120.570 0.346 0.000 2.382 546 I HA 0.516 4.684 4.170 -0.003 0.000 0.286 546 I C 0.477 176.742 176.117 0.248 0.000 1.002 546 I CA -0.117 61.344 61.300 0.268 0.000 1.135 546 I CB 2.052 40.211 38.000 0.265 0.000 1.288 546 I HN 0.845 nan 8.210 nan 0.000 0.448 547 T N 1.017 115.698 114.554 0.211 0.000 2.919 547 T HA 0.322 4.670 4.350 -0.003 0.000 0.282 547 T C 0.816 175.542 174.700 0.043 0.000 1.020 547 T CA -0.793 61.416 62.100 0.182 0.000 0.994 547 T CB 1.370 70.394 68.868 0.260 0.000 1.180 547 T HN 0.395 nan 8.240 nan 0.000 0.566 548 N N -0.324 118.316 118.700 -0.099 0.000 2.512 548 N HA -0.013 4.725 4.740 -0.003 0.000 0.183 548 N C 1.112 176.386 175.510 -0.393 0.000 1.073 548 N CA 0.896 53.774 53.050 -0.286 0.000 0.911 548 N CB -0.266 37.967 38.487 -0.423 0.000 0.964 548 N HN 0.701 nan 8.380 nan 0.000 0.447 549 H N -1.839 117.269 119.070 0.063 0.000 2.788 549 H HA 0.255 4.809 4.556 -0.003 0.000 0.262 549 H C -0.120 175.202 175.328 -0.011 0.000 0.968 549 H CA -0.042 56.028 56.048 0.037 0.000 1.218 549 H CB 0.910 30.706 29.762 0.058 0.000 1.443 549 H HN -0.012 nan 8.280 nan 0.000 0.478 550 D N -0.572 119.858 120.400 0.051 0.000 2.768 550 D HA 0.249 4.888 4.640 -0.003 0.000 0.327 550 D C -1.407 174.768 176.300 -0.208 0.000 1.302 550 D CA -0.749 53.150 54.000 -0.169 0.000 0.897 550 D CB 1.757 42.316 40.800 -0.402 0.000 1.420 550 D HN 0.003 nan 8.370 nan 0.000 0.494 551 K N 1.040 121.210 120.400 -0.382 0.000 2.482 551 K HA 0.502 4.821 4.320 -0.003 0.000 0.251 551 K C -1.683 174.719 176.600 -0.330 0.000 0.936 551 K CA -0.568 55.604 56.287 -0.193 0.000 0.791 551 K CB 1.108 33.554 32.500 -0.089 0.000 1.213 551 K HN 0.342 nan 8.250 nan 0.000 0.428 552 Y N 2.169 122.506 120.300 0.062 0.000 2.409 552 Y HA 0.367 4.915 4.550 -0.003 0.000 0.343 552 Y C -0.860 175.121 175.900 0.135 0.000 0.973 552 Y CA -0.754 57.429 58.100 0.140 0.000 1.064 552 Y CB 1.418 39.979 38.460 0.169 0.000 1.207 552 Y HN 0.416 nan 8.280 nan 0.000 0.452 553 Y N 3.602 124.130 120.300 0.381 0.000 2.361 553 Y HA 0.591 5.139 4.550 -0.003 0.000 0.332 553 Y C -0.375 175.702 175.900 0.295 0.000 1.101 553 Y CA -0.886 57.359 58.100 0.242 0.000 1.137 553 Y CB 1.270 39.782 38.460 0.085 0.000 1.207 553 Y HN 0.525 nan 8.280 nan 0.000 0.463 554 F N -0.091 120.039 119.950 0.301 0.000 2.686 554 F HA 0.967 5.492 4.527 -0.002 0.000 0.311 554 F C -1.532 174.335 175.800 0.111 0.000 1.128 554 F CA -1.686 56.387 58.000 0.121 0.000 0.946 554 F CB 1.243 40.295 39.000 0.086 0.000 1.336 554 F HN 0.503 nan 8.300 nan 0.000 0.457 555 A N 0.860 123.778 122.820 0.163 0.000 2.540 555 A HA 0.728 5.046 4.320 -0.003 0.000 0.297 555 A C -1.432 176.412 177.584 0.432 0.000 1.056 555 A CA -0.659 51.535 52.037 0.262 0.000 0.700 555 A CB 1.470 20.593 19.000 0.205 0.000 1.280 555 A HN 0.886 nan 8.150 nan 0.000 0.398 556 T N 2.311 117.235 114.554 0.616 0.000 2.829 556 T HA 0.593 4.941 4.350 -0.003 0.000 0.280 556 T C -0.902 174.124 174.700 0.545 0.000 0.999 556 T CA -0.227 62.264 62.100 0.652 0.000 0.983 556 T CB 0.848 70.095 68.868 0.632 0.000 0.968 556 T HN 0.657 nan 8.240 nan 0.000 0.446 557 H N 3.130 122.389 119.070 0.315 0.000 2.600 557 H HA 0.587 5.141 4.556 -0.003 0.000 0.357 557 H C -1.564 173.753 175.328 -0.019 0.000 1.106 557 H CA -0.750 55.248 56.048 -0.083 0.000 1.193 557 H CB 1.119 30.654 29.762 -0.379 0.000 1.594 557 H HN 0.428 nan 8.280 nan 0.000 0.526 558 L N 3.537 124.219 121.223 -0.902 0.000 2.362 558 L HA 0.230 4.568 4.340 -0.003 0.000 0.275 558 L C 0.782 177.179 176.870 -0.789 0.000 0.998 558 L CA -0.471 54.051 54.840 -0.529 0.000 0.820 558 L CB 2.212 44.099 42.059 -0.287 0.000 1.270 558 L HN 0.662 nan 8.230 nan 0.000 0.415 559 S N -1.672 113.807 115.700 -0.367 0.000 2.604 559 S HA 0.336 4.804 4.470 -0.003 0.000 0.235 559 S C 0.187 174.731 174.600 -0.093 0.000 1.043 559 S CA 0.300 58.341 58.200 -0.265 0.000 0.997 559 S CB 0.246 63.343 63.200 -0.172 0.000 0.956 559 S HN 0.726 nan 8.310 nan 0.000 0.535 560 D N -0.966 119.409 120.400 -0.043 0.000 2.609 560 D HA 0.637 5.275 4.640 -0.003 0.000 0.239 560 D C 0.490 176.805 176.300 0.026 0.000 1.229 560 D CA -0.264 53.741 54.000 0.009 0.000 0.808 560 D CB 0.626 41.446 40.800 0.032 0.000 1.448 560 D HN 1.006 nan 8.370 nan 0.000 0.433 561 G N -1.124 107.697 108.800 0.035 0.000 3.138 561 G HA2 0.420 4.378 3.960 -0.003 0.000 0.247 561 G HA3 0.420 4.378 3.960 -0.003 0.000 0.247 561 G C 0.702 175.629 174.900 0.044 0.000 1.642 561 G CA 1.110 46.233 45.100 0.038 0.000 1.087 561 G HN 1.863 nan 8.290 nan 0.000 0.558 562 K N 1.780 122.204 120.400 0.039 0.000 2.679 562 K HA 0.774 5.092 4.320 -0.003 0.000 0.188 562 K C -2.312 174.305 176.600 0.028 0.000 1.055 562 K CA -0.467 55.871 56.287 0.085 0.000 1.006 562 K CB 1.450 33.992 32.500 0.070 0.000 1.317 562 K HN 0.682 nan 8.250 nan 0.000 0.584 563 P HA 0.110 nan 4.420 nan 0.000 0.231 563 P C -0.316 176.838 177.300 -0.242 0.000 1.811 563 P CA 0.145 63.173 63.100 -0.121 0.000 1.051 563 P CB -0.305 31.309 31.700 -0.143 0.000 1.951 564 S N 0.051 115.551 115.700 -0.334 0.000 2.638 564 S HA 0.582 5.050 4.470 -0.003 0.000 0.298 564 S C 1.643 176.073 174.600 -0.284 0.000 1.111 564 S CA -0.275 57.602 58.200 -0.538 0.000 1.027 564 S CB 1.375 64.147 63.200 -0.713 0.000 1.064 564 S HN 0.180 nan 8.310 nan 0.000 0.525 565 G N 0.781 109.454 108.800 -0.210 0.000 2.422 565 G HA2 -0.058 3.900 3.960 -0.003 0.000 0.218 565 G HA3 -0.058 3.900 3.960 -0.003 0.000 0.218 565 G C 1.509 176.349 174.900 -0.101 0.000 1.146 565 G CA 0.951 46.023 45.100 -0.048 0.000 0.769 565 G HN 1.035 nan 8.290 nan 0.000 0.547 566 K N 0.894 121.197 120.400 -0.162 0.000 2.097 566 K HA -0.042 4.276 4.320 -0.003 0.000 0.206 566 K C 2.103 178.594 176.600 -0.182 0.000 1.049 566 K CA 1.632 57.817 56.287 -0.170 0.000 0.933 566 K CB -1.006 31.412 32.500 -0.136 0.000 0.717 566 K HN 0.583 nan 8.250 nan 0.000 0.442 567 N N -0.404 118.192 118.700 -0.173 0.000 2.354 567 N HA 0.041 4.779 4.740 -0.003 0.000 0.179 567 N C 2.141 177.546 175.510 -0.176 0.000 1.021 567 N CA 0.698 53.648 53.050 -0.167 0.000 0.887 567 N CB 0.006 38.404 38.487 -0.148 0.000 0.974 567 N HN 0.491 nan 8.380 nan 0.000 0.437 568 A N 1.105 123.847 122.820 -0.129 0.000 1.929 568 A HA -0.154 4.164 4.320 -0.003 0.000 0.216 568 A C 1.999 179.572 177.584 -0.018 0.000 1.176 568 A CA 1.091 53.108 52.037 -0.032 0.000 0.628 568 A CB -0.339 18.720 19.000 0.099 0.000 0.816 568 A HN 0.337 nan 8.150 nan 0.000 0.444 569 E N -0.155 119.913 120.200 -0.220 0.000 2.072 569 E HA -0.113 4.235 4.350 -0.003 0.000 0.191 569 E C 2.186 178.560 176.600 -0.377 0.000 0.985 569 E CA 1.325 57.347 56.400 -0.630 0.000 0.801 569 E CB -0.397 28.685 29.700 -1.030 0.000 0.750 569 E HN 0.443 nan 8.360 nan 0.000 0.452 570 L N 0.816 121.873 121.223 -0.276 0.000 2.046 570 L HA -0.060 4.278 4.340 -0.003 0.000 0.208 570 L C 2.568 179.307 176.870 -0.219 0.000 1.077 570 L CA 1.893 56.599 54.840 -0.222 0.000 0.747 570 L CB -1.252 40.694 42.059 -0.187 0.000 0.896 570 L HN 0.227 nan 8.230 nan 0.000 0.432 571 I N -0.439 119.987 120.570 -0.240 0.000 2.226 571 I HA -0.261 3.907 4.170 -0.003 0.000 0.245 571 I C 2.897 178.866 176.117 -0.248 0.000 1.100 571 I CA 1.614 62.724 61.300 -0.317 0.000 1.374 571 I CB -0.282 37.405 38.000 -0.522 0.000 1.057 571 I HN 0.432 nan 8.210 nan 0.000 0.413 572 S N 0.430 116.083 115.700 -0.078 0.000 2.368 572 S HA -0.220 4.249 4.470 -0.003 0.000 0.225 572 S C 2.350 176.843 174.600 -0.179 0.000 1.030 572 S CA 1.686 59.909 58.200 0.039 0.000 0.999 572 S CB -0.572 62.894 63.200 0.443 0.000 0.844 572 S HN 0.650 nan 8.310 nan 0.000 0.459 573 E N 1.822 121.914 120.200 -0.181 0.000 2.106 573 E HA -0.116 4.232 4.350 -0.003 0.000 0.192 573 E C 1.796 178.253 176.600 -0.239 0.000 0.984 573 E CA 1.348 57.619 56.400 -0.215 0.000 0.806 573 E CB -0.667 28.928 29.700 -0.175 0.000 0.750 573 E HN 0.593 nan 8.360 nan 0.000 0.458 574 K N -0.519 119.739 120.400 -0.236 0.000 2.057 574 K HA 0.078 4.397 4.320 -0.003 0.000 0.206 574 K C 2.327 178.760 176.600 -0.279 0.000 1.050 574 K CA 1.273 57.422 56.287 -0.230 0.000 0.935 574 K CB -0.218 32.151 32.500 -0.217 0.000 0.715 574 K HN 0.393 nan 8.250 nan 0.000 0.439 575 I N 1.180 121.529 120.570 -0.368 0.000 2.252 575 I HA -0.274 3.894 4.170 -0.003 0.000 0.245 575 I C 2.154 178.007 176.117 -0.439 0.000 1.102 575 I CA 1.162 62.169 61.300 -0.489 0.000 1.385 575 I CB -0.247 37.212 38.000 -0.902 0.000 1.064 575 I HN 0.103 nan 8.210 nan 0.000 0.414 576 L N 1.011 121.984 121.223 -0.416 0.000 2.093 576 L HA -0.220 4.118 4.340 -0.003 0.000 0.208 576 L C 3.120 179.781 176.870 -0.349 0.000 1.085 576 L CA 1.657 56.260 54.840 -0.394 0.000 0.755 576 L CB -0.915 40.867 42.059 -0.462 0.000 0.904 576 L HN 0.239 nan 8.230 nan 0.000 0.435 577 K N 0.169 120.390 120.400 -0.298 0.000 2.057 577 K HA -0.186 4.132 4.320 -0.003 0.000 0.206 577 K C 1.913 178.397 176.600 -0.194 0.000 1.050 577 K CA 1.551 57.701 56.287 -0.228 0.000 0.935 577 K CB -0.763 31.628 32.500 -0.181 0.000 0.715 577 K HN 0.416 nan 8.250 nan 0.000 0.439 578 E N -0.569 119.509 120.200 -0.204 0.000 2.204 578 E HA -0.037 4.311 4.350 -0.003 0.000 0.194 578 E C 1.854 178.353 176.600 -0.168 0.000 0.989 578 E CA 1.015 57.312 56.400 -0.173 0.000 0.824 578 E CB -0.077 29.515 29.700 -0.180 0.000 0.756 578 E HN 0.625 nan 8.360 nan 0.000 0.477 579 M N -1.186 118.286 119.600 -0.212 0.000 2.495 579 M HA 0.124 4.602 4.480 -0.003 0.000 0.237 579 M C 1.082 177.262 176.300 -0.200 0.000 1.131 579 M CA 0.645 55.819 55.300 -0.209 0.000 1.032 579 M CB 0.982 33.420 32.600 -0.271 0.000 1.513 579 M HN 0.229 nan 8.290 nan 0.000 0.488 580 G N 0.258 108.946 108.800 -0.187 0.000 2.143 580 G HA2 -0.214 3.745 3.960 -0.003 0.000 0.248 580 G HA3 -0.214 3.745 3.960 -0.003 0.000 0.248 580 G C 0.555 175.352 174.900 -0.171 0.000 0.991 580 G CA 0.297 45.309 45.100 -0.147 0.000 0.689 580 G HN 0.329 nan 8.290 nan 0.000 0.522 581 V N -0.711 119.029 119.914 -0.290 0.000 2.535 581 V HA 0.408 4.526 4.120 -0.003 0.000 0.246 581 V C 2.247 178.163 176.094 -0.296 0.000 1.045 581 V CA 2.499 64.576 62.300 -0.372 0.000 1.058 581 V CB -0.391 31.033 31.823 -0.666 0.000 0.689 581 V HN 1.189 nan 8.190 nan 0.000 0.461 582 L N 0.000 121.007 121.223 -0.360 0.000 2.949 582 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 582 L CA 0.000 54.546 54.840 -0.490 0.000 0.813 582 L CB 0.000 41.641 42.059 -0.696 0.000 0.961 582 L HN 0.000 nan 8.230 nan 0.000 0.502