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 2flu_1_X DATA FIRST_RESID 325 DATA SEQUENCE GRLIYTAGGY FRQSLSYLEA YNPSDGTWLR LADLQVPRSG LAGCVVGGLL DATA SEQUENCE YAVGGRNNSP DGNTDSSALD CYNPMTNQWS PCAPMSVPRN RIGVGVIDGH DATA SEQUENCE IYAVGGSHGC IHHNSVERYE PERDEWHLVA PMLTRRIGVG VAVLNRLLYA DATA SEQUENCE VGGFDGTNRL NSAECYYPER NEWRMITAMN TIRSGAGVCV LHNCIYAAGG DATA SEQUENCE YDGQDQLNSV ERYDVETETW TFVAPMKHRR SALGITVHQG RIYVLGGYDG DATA SEQUENCE HTFLDSVECY DPDTDTWSEV TRMTSGRSGV GVAVT 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 325 G HA2 0.000 nan 3.960 nan 0.000 0.244 325 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 325 G C 0.000 174.915 174.900 0.025 0.000 0.946 325 G CA 0.000 45.102 45.100 0.003 0.000 0.502 326 R N -0.163 120.367 120.500 0.050 0.000 2.643 326 R HA 0.508 4.848 4.340 0.000 0.000 0.270 326 R C -0.437 175.951 176.300 0.146 0.000 1.061 326 R CA 0.077 56.234 56.100 0.094 0.000 1.107 326 R CB 0.460 30.779 30.300 0.032 0.000 0.999 326 R HN 0.331 nan 8.270 nan 0.000 0.460 327 L N 2.634 123.890 121.223 0.056 0.000 2.319 327 L HA 0.522 4.862 4.340 0.000 0.000 0.267 327 L C 0.020 176.793 176.870 -0.162 0.000 1.011 327 L CA -0.996 53.721 54.840 -0.205 0.000 0.818 327 L CB 1.652 43.429 42.059 -0.471 0.000 1.316 327 L HN 0.436 nan 8.230 nan 0.000 0.432 328 I N 1.540 121.922 120.570 -0.313 0.000 2.312 328 I HA 0.210 4.380 4.170 0.000 0.000 0.291 328 I C -0.966 175.041 176.117 -0.183 0.000 1.031 328 I CA -0.255 60.953 61.300 -0.152 0.000 1.293 328 I CB 0.430 38.301 38.000 -0.215 0.000 1.403 328 I HN 0.354 nan 8.210 nan 0.000 0.484 329 Y N 4.137 124.479 120.300 0.070 0.000 2.320 329 Y HA 0.364 4.914 4.550 -0.001 0.000 0.334 329 Y C 0.690 176.687 175.900 0.162 0.000 1.055 329 Y CA -0.365 57.799 58.100 0.106 0.000 1.143 329 Y CB 1.753 40.258 38.460 0.075 0.000 1.193 329 Y HN 0.371 nan 8.280 nan 0.000 0.477 330 T N 2.743 117.501 114.554 0.340 0.000 2.824 330 T HA 0.832 5.182 4.350 0.000 0.000 0.282 330 T C -1.099 173.772 174.700 0.285 0.000 0.993 330 T CA -0.588 61.694 62.100 0.304 0.000 0.967 330 T CB 0.369 69.419 68.868 0.303 0.000 0.960 330 T HN 0.771 nan 8.240 nan 0.000 0.441 331 A N 3.407 126.380 122.820 0.255 0.000 2.343 331 A HA 0.911 5.231 4.320 0.000 0.000 0.316 331 A C 0.834 178.508 177.584 0.150 0.000 1.104 331 A CA 0.150 52.323 52.037 0.226 0.000 0.768 331 A CB 0.744 19.909 19.000 0.275 0.000 1.213 331 A HN 1.913 nan 8.150 nan 0.000 0.456 332 G N 1.054 109.913 108.800 0.098 0.000 2.562 332 G HA2 0.497 4.457 3.960 0.000 0.000 0.250 332 G HA3 0.497 4.457 3.960 0.000 0.000 0.250 332 G C 1.183 176.131 174.900 0.079 0.000 1.269 332 G CA 0.628 45.747 45.100 0.031 0.000 0.919 332 G HN 3.137 nan 8.290 nan 0.000 0.574 333 G N -2.730 106.116 108.800 0.076 0.000 2.384 333 G HA2 0.535 4.495 3.960 0.000 0.000 0.668 333 G HA3 0.535 4.495 3.960 0.000 0.000 0.668 333 G C -0.969 174.021 174.900 0.150 0.000 1.280 333 G CA 0.309 45.490 45.100 0.135 0.000 0.992 333 G HN 2.346 nan 8.290 nan 0.000 0.512 334 Y N -0.525 119.798 120.300 0.039 0.000 2.421 334 Y HA 0.729 5.266 4.550 -0.022 0.000 0.339 334 Y C -1.344 174.522 175.900 -0.058 0.000 0.996 334 Y CA -1.439 56.647 58.100 -0.024 0.000 1.046 334 Y CB 1.998 40.448 38.460 -0.017 0.000 1.226 334 Y HN 1.148 nan 8.280 nan 0.000 0.445 335 F N 7.710 127.219 119.950 -0.735 0.000 2.991 335 F HA 0.416 4.956 4.527 0.022 0.000 0.355 335 F C -0.147 175.126 175.800 -0.879 0.000 1.262 335 F CA -0.931 56.552 58.000 -0.861 0.000 1.127 335 F CB 0.629 39.332 39.000 -0.495 0.000 1.447 335 F HN 0.689 nan 8.300 nan 0.000 0.584 336 R N 1.662 121.326 120.500 -1.393 0.000 3.872 336 R HA -0.243 4.098 4.340 0.000 0.000 0.377 336 R C -0.381 175.397 176.300 -0.870 0.000 0.628 336 R CA 1.803 57.334 56.100 -0.948 0.000 1.612 336 R CB -1.913 27.952 30.300 -0.724 0.000 2.008 336 R HN 0.885 nan 8.270 nan 0.000 0.414 337 Q N -0.983 118.152 119.800 -1.109 0.000 2.687 337 Q HA 0.622 4.962 4.340 0.000 0.000 0.295 337 Q C -1.249 174.385 176.000 -0.611 0.000 0.920 337 Q CA -0.696 54.689 55.803 -0.698 0.000 0.766 337 Q CB 1.327 29.863 28.738 -0.336 0.000 1.467 337 Q HN -0.035 nan 8.270 nan 0.000 0.415 338 S N 0.866 116.471 115.700 -0.158 0.000 2.560 338 S HA 0.334 4.804 4.470 0.000 0.000 0.284 338 S C -0.036 174.454 174.600 -0.183 0.000 1.327 338 S CA -0.263 57.910 58.200 -0.045 0.000 1.055 338 S CB 0.038 63.252 63.200 0.024 0.000 0.868 338 S HN 0.351 nan 8.310 nan 0.000 0.506 339 L N 1.506 122.611 121.223 -0.197 0.000 2.332 339 L HA 0.463 4.803 4.340 0.000 0.000 0.269 339 L C 0.765 177.435 176.870 -0.334 0.000 1.016 339 L CA -0.536 54.078 54.840 -0.377 0.000 0.809 339 L CB 1.645 43.432 42.059 -0.453 0.000 1.280 339 L HN 0.577 nan 8.230 nan 0.000 0.447 340 S N -1.228 114.197 115.700 -0.457 0.000 2.559 340 S HA 0.220 4.690 4.470 0.000 0.000 0.226 340 S C -0.249 174.273 174.600 -0.129 0.000 1.000 340 S CA -0.358 57.682 58.200 -0.267 0.000 0.948 340 S CB -0.008 63.067 63.200 -0.208 0.000 0.870 340 S HN 0.284 nan 8.310 nan 0.000 0.497 341 Y N 1.765 122.059 120.300 -0.011 0.000 2.597 341 Y HA 0.361 4.911 4.550 -0.000 0.000 0.336 341 Y C 0.016 175.959 175.900 0.073 0.000 1.216 341 Y CA -1.260 56.854 58.100 0.024 0.000 1.463 341 Y CB 0.063 38.526 38.460 0.004 0.000 1.303 341 Y HN 0.062 nan 8.280 nan 0.000 0.576 342 L N 3.950 125.349 121.223 0.293 0.000 2.372 342 L HA 0.540 4.880 4.340 0.000 0.000 0.274 342 L C -1.034 175.965 176.870 0.215 0.000 0.988 342 L CA -0.537 54.459 54.840 0.260 0.000 0.833 342 L CB 1.368 43.587 42.059 0.268 0.000 1.236 342 L HN 0.703 nan 8.230 nan 0.000 0.410 343 E N 3.609 123.953 120.200 0.240 0.000 2.317 343 E HA 0.834 5.184 4.350 0.000 0.000 0.270 343 E C -1.366 175.404 176.600 0.282 0.000 0.885 343 E CA -1.118 55.442 56.400 0.266 0.000 0.760 343 E CB 2.193 32.045 29.700 0.254 0.000 1.227 343 E HN 0.720 nan 8.360 nan 0.000 0.434 344 A N 2.142 125.057 122.820 0.159 0.000 2.343 344 A HA 0.495 4.815 4.320 0.000 0.000 0.316 344 A C -1.825 175.594 177.584 -0.275 0.000 1.104 344 A CA -0.510 51.395 52.037 -0.219 0.000 0.768 344 A CB 0.656 19.317 19.000 -0.566 0.000 1.213 344 A HN 0.604 nan 8.150 nan 0.000 0.456 345 Y N 2.831 122.673 120.300 -0.764 0.000 2.341 345 Y HA 0.521 5.072 4.550 0.002 0.000 0.337 345 Y C -0.240 175.215 175.900 -0.741 0.000 1.014 345 Y CA -1.193 56.215 58.100 -1.154 0.000 1.111 345 Y CB 1.365 38.806 38.460 -1.697 0.000 1.194 345 Y HN 0.644 nan 8.280 nan 0.000 0.462 346 N N 8.010 125.971 118.700 -1.232 0.000 2.546 346 N HA 0.323 5.063 4.740 0.000 0.000 0.238 346 N C -2.372 172.372 175.510 -1.276 0.000 0.984 346 N CA -2.555 49.912 53.050 -0.972 0.000 0.935 346 N CB 1.670 39.833 38.487 -0.540 0.000 1.122 346 N HN 0.393 nan 8.380 nan 0.000 0.510 347 P HA -0.114 nan 4.420 nan 0.000 0.220 347 P C 1.262 178.353 177.300 -0.349 0.000 1.148 347 P CA 1.041 63.701 63.100 -0.735 0.000 0.803 347 P CB 0.278 31.630 31.700 -0.579 0.000 0.782 348 S N 0.095 115.619 115.700 -0.293 0.000 2.383 348 S HA -0.156 4.314 4.470 0.000 0.000 0.227 348 S C 1.522 176.040 174.600 -0.137 0.000 1.026 348 S CA 1.611 59.726 58.200 -0.142 0.000 0.981 348 S CB -1.012 62.130 63.200 -0.097 0.000 0.818 348 S HN 0.214 nan 8.310 nan 0.000 0.472 349 D N -0.821 119.456 120.400 -0.205 0.000 2.500 349 D HA 0.260 4.900 4.640 0.000 0.000 0.217 349 D C 1.255 177.475 176.300 -0.135 0.000 1.159 349 D CA 0.434 54.351 54.000 -0.139 0.000 0.828 349 D CB -0.341 40.391 40.800 -0.114 0.000 1.039 349 D HN 0.611 nan 8.370 nan 0.000 0.512 350 G N 0.796 109.453 108.800 -0.239 0.000 2.153 350 G HA2 -0.261 3.700 3.960 0.000 0.000 0.252 350 G HA3 -0.261 3.700 3.960 0.000 0.000 0.252 350 G C 0.409 175.314 174.900 0.008 0.000 0.994 350 G CA 0.785 45.850 45.100 -0.060 0.000 0.698 350 G HN 0.825 nan 8.290 nan 0.000 0.521 351 T N -2.605 111.825 114.554 -0.207 0.000 2.907 351 T HA 0.621 4.971 4.350 0.000 0.000 0.284 351 T C -0.181 174.433 174.700 -0.145 0.000 1.004 351 T CA -0.735 61.324 62.100 -0.069 0.000 1.063 351 T CB 1.829 70.658 68.868 -0.066 0.000 0.992 351 T HN 0.360 nan 8.240 nan 0.000 0.483 352 W N 1.319 122.662 121.300 0.072 0.000 2.551 352 W HA 0.686 5.348 4.660 0.003 0.000 0.330 352 W C -0.513 176.003 176.519 -0.004 0.000 1.063 352 W CA -1.060 56.319 57.345 0.056 0.000 1.222 352 W CB 1.631 31.121 29.460 0.049 0.000 1.349 352 W HN 0.523 nan 8.180 nan 0.000 0.536 353 L N 3.478 124.842 121.223 0.236 0.000 2.385 353 L HA 0.538 4.878 4.340 0.000 0.000 0.273 353 L C -0.324 176.638 176.870 0.155 0.000 0.990 353 L CA -1.239 53.683 54.840 0.137 0.000 0.821 353 L CB 1.746 43.840 42.059 0.057 0.000 1.279 353 L HN 0.444 nan 8.230 nan 0.000 0.412 354 R N 4.043 124.610 120.500 0.113 0.000 2.265 354 R HA 0.632 4.972 4.340 0.000 0.000 0.314 354 R C -1.155 175.215 176.300 0.117 0.000 1.053 354 R CA -0.138 56.021 56.100 0.099 0.000 0.931 354 R CB 0.803 31.131 30.300 0.047 0.000 1.024 354 R HN 0.611 nan 8.270 nan 0.000 0.457 355 L N 2.396 123.703 121.223 0.140 0.000 2.391 355 L HA 0.640 4.980 4.340 0.000 0.000 0.266 355 L C 0.047 177.030 176.870 0.189 0.000 1.035 355 L CA -1.650 53.286 54.840 0.160 0.000 0.877 355 L CB 0.959 43.103 42.059 0.141 0.000 1.504 355 L HN 0.730 nan 8.230 nan 0.000 0.503 356 A N 0.362 123.328 122.820 0.244 0.000 2.548 356 A HA 0.065 4.385 4.320 0.000 0.000 0.247 356 A C -0.476 177.350 177.584 0.404 0.000 1.067 356 A CA -0.204 52.025 52.037 0.320 0.000 0.757 356 A CB -0.486 18.760 19.000 0.410 0.000 0.996 356 A HN 0.591 nan 8.150 nan 0.000 0.504 357 D N 1.344 121.910 120.400 0.277 0.000 2.449 357 D HA 0.196 4.836 4.640 0.000 0.000 0.236 357 D C 0.615 176.938 176.300 0.039 0.000 1.149 357 D CA 0.383 54.486 54.000 0.171 0.000 0.878 357 D CB 0.301 41.149 40.800 0.079 0.000 1.198 357 D HN 0.470 nan 8.370 nan 0.000 0.446 358 L N 2.197 123.268 121.223 -0.252 0.000 2.529 358 L HA -0.131 4.209 4.340 0.000 0.000 0.287 358 L C 1.948 178.584 176.870 -0.389 0.000 1.241 358 L CA 0.360 54.769 54.840 -0.718 0.000 0.857 358 L CB 0.256 41.965 42.059 -0.583 0.000 1.113 358 L HN 0.378 nan 8.230 nan 0.000 0.504 359 Q N 1.477 121.042 119.800 -0.392 0.000 2.230 359 Q HA 0.012 4.352 4.340 0.000 0.000 0.202 359 Q C -0.438 175.473 176.000 -0.148 0.000 0.963 359 Q CA 0.713 56.414 55.803 -0.170 0.000 0.866 359 Q CB 0.281 28.964 28.738 -0.092 0.000 0.931 359 Q HN 0.482 nan 8.270 nan 0.000 0.452 360 V N 1.495 121.293 119.914 -0.194 0.000 2.709 360 V HA 0.298 4.418 4.120 0.000 0.000 0.308 360 V C -2.458 173.533 176.094 -0.172 0.000 1.062 360 V CA -2.301 59.911 62.300 -0.148 0.000 0.901 360 V CB 1.848 33.600 31.823 -0.117 0.000 1.003 360 V HN -0.053 nan 8.190 nan 0.000 0.425 361 P HA 0.322 nan 4.420 nan 0.000 0.269 361 P C -0.886 176.343 177.300 -0.118 0.000 1.209 361 P CA -0.186 62.823 63.100 -0.151 0.000 0.776 361 P CB 0.419 32.035 31.700 -0.140 0.000 0.876 362 R N 0.833 121.270 120.500 -0.105 0.000 2.548 362 R HA 0.571 4.911 4.340 0.000 0.000 0.280 362 R C -0.883 175.410 176.300 -0.012 0.000 1.061 362 R CA -0.644 55.419 56.100 -0.061 0.000 0.915 362 R CB 1.815 32.068 30.300 -0.078 0.000 1.210 362 R HN 0.586 nan 8.270 nan 0.000 0.442 363 S N -1.141 114.573 115.700 0.023 0.000 2.599 363 S HA 0.699 5.169 4.470 0.000 0.000 0.287 363 S C 0.686 175.306 174.600 0.033 0.000 1.105 363 S CA -0.137 58.099 58.200 0.061 0.000 0.899 363 S CB 2.241 65.522 63.200 0.135 0.000 1.100 363 S HN 0.993 nan 8.310 nan 0.000 0.482 364 G N 0.433 109.258 108.800 0.042 0.000 2.153 364 G HA2 -0.220 3.740 3.960 0.000 0.000 0.252 364 G HA3 -0.220 3.740 3.960 0.000 0.000 0.252 364 G C -0.051 174.874 174.900 0.042 0.000 0.994 364 G CA 0.596 45.713 45.100 0.027 0.000 0.698 364 G HN 1.445 nan 8.290 nan 0.000 0.521 365 L N -2.112 119.146 121.223 0.057 0.000 2.469 365 L HA 0.941 5.281 4.340 0.000 0.000 0.253 365 L C 0.401 177.335 176.870 0.106 0.000 1.143 365 L CA -0.572 54.310 54.840 0.070 0.000 0.804 365 L CB 1.319 43.414 42.059 0.061 0.000 1.214 365 L HN 0.710 nan 8.230 nan 0.000 0.476 366 A N -0.395 122.502 122.820 0.128 0.000 2.413 366 A HA 0.821 5.141 4.320 0.000 0.000 0.307 366 A C -0.238 177.461 177.584 0.192 0.000 1.087 366 A CA -0.145 51.989 52.037 0.161 0.000 0.750 366 A CB 1.365 20.465 19.000 0.166 0.000 1.296 366 A HN 1.031 nan 8.150 nan 0.000 0.423 367 G N -0.851 108.075 108.800 0.210 0.000 2.432 367 G HA2 0.651 4.611 3.960 0.000 0.000 0.331 367 G HA3 0.651 4.611 3.960 0.000 0.000 0.331 367 G C -0.241 174.803 174.900 0.241 0.000 1.170 367 G CA 0.042 45.286 45.100 0.240 0.000 0.943 367 G HN 2.011 nan 8.290 nan 0.000 0.483 368 C N -1.282 118.178 119.300 0.267 0.000 3.320 368 C HA 0.843 5.303 4.460 0.000 0.000 0.335 368 C C -0.965 174.198 174.990 0.288 0.000 1.430 368 C CA -0.895 58.274 59.018 0.253 0.000 1.271 368 C CB 1.173 29.052 27.740 0.232 0.000 1.609 368 C HN 0.718 nan 8.230 nan 0.000 0.457 369 V N 0.980 121.044 119.914 0.250 0.000 2.656 369 V HA 0.813 4.933 4.120 0.000 0.000 0.307 369 V C -0.739 175.500 176.094 0.242 0.000 1.051 369 V CA -0.305 62.142 62.300 0.245 0.000 0.893 369 V CB 1.791 33.708 31.823 0.156 0.000 0.999 369 V HN 0.920 nan 8.190 nan 0.000 0.426 370 V N 2.407 122.506 119.914 0.309 0.000 2.623 370 V HA 0.701 4.821 4.120 0.000 0.000 0.304 370 V C 0.728 176.946 176.094 0.205 0.000 1.054 370 V CA 0.035 62.474 62.300 0.231 0.000 0.882 370 V CB 1.459 33.404 31.823 0.204 0.000 1.002 370 V HN 1.229 nan 8.190 nan 0.000 0.424 371 G N 3.158 112.031 108.800 0.121 0.000 2.356 371 G HA2 0.081 4.041 3.960 0.000 0.000 0.296 371 G HA3 0.081 4.041 3.960 0.000 0.000 0.296 371 G C 1.234 176.166 174.900 0.053 0.000 1.022 371 G CA 0.956 46.104 45.100 0.080 0.000 0.961 371 G HN 2.495 nan 8.290 nan 0.000 0.510 372 G N -2.170 106.659 108.800 0.048 0.000 2.184 372 G HA2 -0.232 3.728 3.960 0.000 0.000 0.264 372 G HA3 -0.232 3.728 3.960 0.000 0.000 0.264 372 G C 0.362 175.231 174.900 -0.050 0.000 0.975 372 G CA 0.709 45.812 45.100 0.006 0.000 0.642 372 G HN 1.402 nan 8.290 nan 0.000 0.536 373 L N 0.067 121.268 121.223 -0.036 0.000 2.317 373 L HA 0.737 5.077 4.340 0.000 0.000 0.281 373 L C 0.246 177.008 176.870 -0.179 0.000 1.024 373 L CA -1.299 53.432 54.840 -0.180 0.000 0.810 373 L CB 1.700 43.610 42.059 -0.248 0.000 1.240 373 L HN 0.121 nan 8.230 nan 0.000 0.427 374 L N 3.003 124.055 121.223 -0.285 0.000 2.292 374 L HA 0.418 4.758 4.340 0.000 0.000 0.284 374 L C -1.200 175.547 176.870 -0.204 0.000 1.065 374 L CA 0.292 55.039 54.840 -0.155 0.000 0.806 374 L CB 0.516 42.438 42.059 -0.228 0.000 1.175 374 L HN 0.253 nan 8.230 nan 0.000 0.431 375 Y N 3.824 124.203 120.300 0.132 0.000 2.377 375 Y HA 0.724 5.273 4.550 -0.001 0.000 0.339 375 Y C 0.252 176.303 175.900 0.251 0.000 1.011 375 Y CA -0.604 57.612 58.100 0.194 0.000 1.093 375 Y CB 1.924 40.461 38.460 0.128 0.000 1.201 375 Y HN 0.751 nan 8.280 nan 0.000 0.455 376 A N 3.146 126.233 122.820 0.446 0.000 2.271 376 A HA 0.777 5.097 4.320 0.000 0.000 0.317 376 A C -1.346 176.368 177.584 0.217 0.000 1.245 376 A CA -0.621 51.595 52.037 0.298 0.000 0.857 376 A CB 0.336 19.453 19.000 0.194 0.000 1.175 376 A HN 0.517 nan 8.150 nan 0.000 0.512 377 V N 2.604 122.625 119.914 0.179 0.000 2.531 377 V HA 0.766 4.886 4.120 0.000 0.000 0.301 377 V C 0.945 177.082 176.094 0.071 0.000 1.034 377 V CA 0.335 62.721 62.300 0.143 0.000 0.865 377 V CB 0.443 32.381 31.823 0.192 0.000 0.995 377 V HN 2.092 nan 8.190 nan 0.000 0.424 378 G N 3.480 112.286 108.800 0.011 0.000 2.552 378 G HA2 0.321 4.282 3.960 0.000 0.000 0.265 378 G HA3 0.321 4.282 3.960 0.000 0.000 0.265 378 G C 0.654 175.548 174.900 -0.010 0.000 1.234 378 G CA 0.126 45.212 45.100 -0.023 0.000 0.944 378 G HN 2.617 nan 8.290 nan 0.000 0.568 379 G N -1.155 107.642 108.800 -0.006 0.000 2.545 379 G HA2 0.473 4.433 3.960 0.000 0.000 0.216 379 G HA3 0.473 4.433 3.960 0.000 0.000 0.216 379 G C -0.147 174.740 174.900 -0.022 0.000 1.314 379 G CA 1.296 46.393 45.100 -0.006 0.000 0.906 379 G HN 2.759 nan 8.290 nan 0.000 0.563 380 R N -1.118 119.369 120.500 -0.022 0.000 2.692 380 R HA 0.644 4.984 4.340 0.000 0.000 0.269 380 R C -1.316 174.972 176.300 -0.020 0.000 1.030 380 R CA -0.766 55.319 56.100 -0.025 0.000 0.882 380 R CB 1.140 31.424 30.300 -0.027 0.000 1.250 380 R HN 0.795 nan 8.270 nan 0.000 0.465 381 N N 1.511 120.196 118.700 -0.025 0.000 2.609 381 N HA 0.144 4.884 4.740 0.000 0.000 0.234 381 N C -1.464 174.041 175.510 -0.008 0.000 1.001 381 N CA -0.563 52.472 53.050 -0.024 0.000 0.926 381 N CB 0.968 39.428 38.487 -0.045 0.000 1.130 381 N HN 0.617 nan 8.380 nan 0.000 0.510 382 N N 1.936 120.653 118.700 0.029 0.000 2.462 382 N HA 0.309 5.050 4.740 0.000 0.000 0.242 382 N C -1.264 174.281 175.510 0.057 0.000 1.010 382 N CA -0.161 52.922 53.050 0.055 0.000 0.939 382 N CB 0.481 39.023 38.487 0.091 0.000 1.127 382 N HN 0.548 nan 8.380 nan 0.000 0.509 383 S N 2.765 118.467 115.700 0.003 0.000 2.661 383 S HA 0.620 5.090 4.470 0.000 0.000 0.285 383 S C -2.147 172.432 174.600 -0.035 0.000 1.138 383 S CA -1.052 57.126 58.200 -0.037 0.000 0.855 383 S CB 2.087 65.252 63.200 -0.059 0.000 1.136 383 S HN 0.300 nan 8.310 nan 0.000 0.484 384 P HA -0.000 nan 4.420 nan 0.000 0.225 384 P C 0.178 177.455 177.300 -0.038 0.000 1.148 384 P CA 0.996 64.069 63.100 -0.046 0.000 0.779 384 P CB -0.118 31.547 31.700 -0.058 0.000 0.780 385 D N -0.221 120.156 120.400 -0.038 0.000 2.349 385 D HA 0.195 4.835 4.640 0.000 0.000 0.224 385 D C 1.324 177.608 176.300 -0.027 0.000 1.029 385 D CA 0.841 54.822 54.000 -0.032 0.000 0.879 385 D CB 0.477 41.256 40.800 -0.034 0.000 0.906 385 D HN 0.225 nan 8.370 nan 0.000 0.528 386 G N 0.712 109.497 108.800 -0.025 0.000 2.355 386 G HA2 -0.100 3.860 3.960 0.000 0.000 0.619 386 G HA3 -0.100 3.860 3.960 0.000 0.000 0.619 386 G C -1.297 173.592 174.900 -0.018 0.000 1.337 386 G CA -0.974 44.113 45.100 -0.021 0.000 0.993 386 G HN 0.157 nan 8.290 nan 0.000 0.599 387 N N -0.928 117.761 118.700 -0.017 0.000 2.361 387 N HA 0.783 5.523 4.740 0.000 0.000 0.302 387 N C -0.681 174.822 175.510 -0.010 0.000 1.074 387 N CA -0.106 52.935 53.050 -0.015 0.000 0.850 387 N CB 2.019 40.494 38.487 -0.020 0.000 1.228 387 N HN 0.634 nan 8.380 nan 0.000 0.491 388 T N 1.899 116.446 114.554 -0.011 0.000 2.965 388 T HA 0.263 4.613 4.350 0.000 0.000 0.306 388 T C -1.408 173.287 174.700 -0.009 0.000 0.991 388 T CA -0.745 61.352 62.100 -0.005 0.000 1.001 388 T CB 0.605 69.463 68.868 -0.016 0.000 0.984 388 T HN 0.412 nan 8.240 nan 0.000 0.446 389 D N 1.948 122.356 120.400 0.013 0.000 2.382 389 D HA 0.225 4.865 4.640 0.000 0.000 0.240 389 D C 0.151 176.419 176.300 -0.054 0.000 1.146 389 D CA 0.191 54.189 54.000 -0.004 0.000 0.897 389 D CB 1.168 42.002 40.800 0.056 0.000 1.197 389 D HN 0.394 nan 8.370 nan 0.000 0.432 390 S N -0.466 115.195 115.700 -0.065 0.000 2.454 390 S HA 0.263 4.733 4.470 0.000 0.000 0.306 390 S C 0.611 175.140 174.600 -0.119 0.000 1.100 390 S CA -0.727 57.422 58.200 -0.085 0.000 1.087 390 S CB 0.674 63.835 63.200 -0.066 0.000 1.019 390 S HN 0.359 nan 8.310 nan 0.000 0.480 391 S N 3.424 119.035 115.700 -0.150 0.000 2.572 391 S HA 0.456 4.926 4.470 0.000 0.000 0.228 391 S C 0.625 175.123 174.600 -0.169 0.000 0.963 391 S CA -0.239 57.841 58.200 -0.201 0.000 0.939 391 S CB -0.029 63.028 63.200 -0.238 0.000 0.804 391 S HN 0.885 nan 8.310 nan 0.000 0.480 392 A N 1.532 124.293 122.820 -0.098 0.000 2.407 392 A HA 0.657 4.977 4.320 0.000 0.000 0.248 392 A C -0.431 177.158 177.584 0.008 0.000 1.082 392 A CA -0.435 51.577 52.037 -0.042 0.000 0.785 392 A CB 0.251 19.229 19.000 -0.037 0.000 1.020 392 A HN 0.645 nan 8.150 nan 0.000 0.489 393 L N 2.207 123.476 121.223 0.077 0.000 2.349 393 L HA 0.566 4.906 4.340 0.000 0.000 0.278 393 L C -1.346 175.621 176.870 0.163 0.000 0.996 393 L CA -0.131 54.798 54.840 0.148 0.000 0.825 393 L CB 1.745 43.913 42.059 0.181 0.000 1.243 393 L HN 0.695 nan 8.230 nan 0.000 0.412 394 D N 3.740 124.271 120.400 0.219 0.000 2.575 394 D HA 0.360 5.000 4.640 0.000 0.000 0.236 394 D C -1.372 175.166 176.300 0.396 0.000 1.075 394 D CA -0.209 53.960 54.000 0.281 0.000 0.860 394 D CB 2.466 43.374 40.800 0.180 0.000 1.475 394 D HN 0.566 nan 8.370 nan 0.000 0.474 395 C N 2.869 122.341 119.300 0.288 0.000 2.369 395 C HA 0.514 4.974 4.460 0.000 0.000 0.322 395 C C -1.055 173.855 174.990 -0.132 0.000 1.258 395 C CA -0.598 58.349 59.018 -0.118 0.000 1.487 395 C CB -0.407 27.149 27.740 -0.307 0.000 2.165 395 C HN 0.622 nan 8.230 nan 0.000 0.483 396 Y N 6.006 125.917 120.300 -0.649 0.000 2.335 396 Y HA 0.508 5.059 4.550 0.002 0.000 0.338 396 Y C -0.168 175.353 175.900 -0.631 0.000 0.977 396 Y CA -0.211 57.299 58.100 -0.983 0.000 1.114 396 Y CB 0.728 38.120 38.460 -1.780 0.000 1.182 396 Y HN 0.777 nan 8.280 nan 0.000 0.463 397 N N 8.070 126.124 118.700 -1.077 0.000 2.469 397 N HA 0.339 5.080 4.740 0.000 0.000 0.253 397 N C -2.349 172.545 175.510 -1.027 0.000 0.970 397 N CA -2.653 49.922 53.050 -0.793 0.000 0.940 397 N CB 1.884 40.092 38.487 -0.466 0.000 1.128 397 N HN 0.388 nan 8.380 nan 0.000 0.503 398 P HA -0.087 nan 4.420 nan 0.000 0.219 398 P C 1.440 178.603 177.300 -0.229 0.000 1.146 398 P CA 1.104 63.995 63.100 -0.349 0.000 0.808 398 P CB 0.252 31.929 31.700 -0.040 0.000 0.779 399 M N -1.393 118.067 119.600 -0.232 0.000 2.394 399 M HA -0.019 4.461 4.480 0.000 0.000 0.264 399 M C 1.577 177.786 176.300 -0.151 0.000 1.073 399 M CA 1.801 57.015 55.300 -0.144 0.000 1.111 399 M CB -1.558 30.972 32.600 -0.117 0.000 1.401 399 M HN 0.113 nan 8.290 nan 0.000 0.448 400 T N -4.499 109.912 114.554 -0.239 0.000 2.971 400 T HA 0.114 4.464 4.350 0.000 0.000 0.252 400 T C 0.810 175.397 174.700 -0.190 0.000 1.022 400 T CA 0.263 62.249 62.100 -0.189 0.000 0.980 400 T CB -0.121 68.633 68.868 -0.188 0.000 1.044 400 T HN 0.272 nan 8.240 nan 0.000 0.501 401 N N 1.702 120.209 118.700 -0.322 0.000 2.727 401 N HA -0.181 4.559 4.740 0.000 0.000 0.249 401 N C -0.881 174.586 175.510 -0.072 0.000 1.048 401 N CA 0.704 53.660 53.050 -0.156 0.000 0.714 401 N CB -1.503 37.031 38.487 0.078 0.000 0.959 401 N HN 0.807 nan 8.380 nan 0.000 0.544 402 Q N -0.581 119.036 119.800 -0.306 0.000 2.375 402 Q HA 0.420 4.760 4.340 0.000 0.000 0.271 402 Q C -0.799 175.108 176.000 -0.155 0.000 1.074 402 Q CA -0.721 55.027 55.803 -0.091 0.000 0.808 402 Q CB 1.056 29.756 28.738 -0.064 0.000 1.327 402 Q HN 0.293 nan 8.270 nan 0.000 0.441 403 W N 0.904 122.281 121.300 0.128 0.000 2.376 403 W HA 0.432 5.093 4.660 0.003 0.000 0.322 403 W C -0.038 176.504 176.519 0.037 0.000 1.160 403 W CA -0.118 57.293 57.345 0.110 0.000 1.218 403 W CB 1.528 31.062 29.460 0.124 0.000 1.205 403 W HN 0.359 nan 8.180 nan 0.000 0.559 404 S N 3.393 119.259 115.700 0.276 0.000 2.594 404 S HA 0.452 4.922 4.470 0.000 0.000 0.296 404 S C -2.584 172.127 174.600 0.184 0.000 1.124 404 S CA -1.330 56.970 58.200 0.167 0.000 1.011 404 S CB 1.691 64.938 63.200 0.078 0.000 1.016 404 S HN 0.087 nan 8.310 nan 0.000 0.485 405 P HA 0.359 nan 4.420 nan 0.000 0.271 405 P C -0.723 176.660 177.300 0.137 0.000 1.218 405 P CA -0.289 62.888 63.100 0.128 0.000 0.780 405 P CB 0.336 32.089 31.700 0.090 0.000 0.901 406 C N 1.202 120.592 119.300 0.150 0.000 2.803 406 C HA 0.786 5.247 4.460 0.000 0.000 0.389 406 C C 0.578 175.676 174.990 0.181 0.000 1.433 406 C CA -0.595 58.529 59.018 0.177 0.000 1.714 406 C CB 1.211 29.050 27.740 0.165 0.000 2.106 406 C HN 0.602 nan 8.230 nan 0.000 0.480 407 A N 2.825 125.799 122.820 0.256 0.000 2.511 407 A HA 0.475 4.795 4.320 0.000 0.000 0.242 407 A C -2.156 175.642 177.584 0.356 0.000 1.069 407 A CA -0.233 51.981 52.037 0.295 0.000 0.763 407 A CB -0.583 18.640 19.000 0.371 0.000 1.001 407 A HN 0.689 nan 8.150 nan 0.000 0.498 408 P HA 0.235 nan 4.420 nan 0.000 0.276 408 P C -0.100 177.044 177.300 -0.259 0.000 1.244 408 P CA -0.265 62.834 63.100 -0.002 0.000 0.801 408 P CB 0.602 32.271 31.700 -0.052 0.000 1.006 409 M N 0.874 120.079 119.600 -0.658 0.000 2.167 409 M HA 0.010 4.490 4.480 0.000 0.000 0.300 409 M C 2.004 178.001 176.300 -0.505 0.000 1.171 409 M CA 0.148 54.828 55.300 -1.034 0.000 1.171 409 M CB -0.033 31.930 32.600 -1.062 0.000 1.396 409 M HN 0.419 nan 8.290 nan 0.000 0.466 410 S N -0.457 114.987 115.700 -0.426 0.000 2.419 410 S HA 0.019 4.490 4.470 0.000 0.000 0.233 410 S C 0.479 174.932 174.600 -0.244 0.000 1.016 410 S CA 0.382 58.431 58.200 -0.251 0.000 0.974 410 S CB -0.137 62.950 63.200 -0.190 0.000 0.786 410 S HN 0.578 nan 8.310 nan 0.000 0.492 411 V N 1.438 121.162 119.914 -0.317 0.000 3.087 411 V HA 0.538 4.658 4.120 0.000 0.000 0.306 411 V C -2.953 172.958 176.094 -0.305 0.000 1.187 411 V CA -2.427 59.695 62.300 -0.297 0.000 0.999 411 V CB 2.234 33.860 31.823 -0.329 0.000 1.049 411 V HN 0.040 nan 8.190 nan 0.000 0.431 412 P HA 0.391 nan 4.420 nan 0.000 0.271 412 P C -1.357 175.928 177.300 -0.025 0.000 1.218 412 P CA -0.033 62.927 63.100 -0.232 0.000 0.780 412 P CB 0.254 31.736 31.700 -0.364 0.000 0.901 413 R N 1.750 122.233 120.500 -0.029 0.000 2.607 413 R HA 0.276 4.616 4.340 0.000 0.000 0.278 413 R C -0.489 175.822 176.300 0.019 0.000 1.637 413 R CA -0.657 55.476 56.100 0.055 0.000 1.325 413 R CB 0.565 30.874 30.300 0.014 0.000 1.211 413 R HN 0.396 nan 8.270 nan 0.000 0.565 414 N N 1.398 120.101 118.700 0.006 0.000 2.530 414 N HA 0.079 4.819 4.740 0.000 0.000 0.273 414 N C -0.102 175.401 175.510 -0.010 0.000 1.173 414 N CA 0.034 53.074 53.050 -0.016 0.000 0.967 414 N CB 0.554 39.015 38.487 -0.044 0.000 1.109 414 N HN 0.459 nan 8.380 nan 0.000 0.453 415 R N 0.351 120.853 120.500 0.004 0.000 3.422 415 R HA -0.197 4.143 4.340 0.000 0.000 0.267 415 R C -0.098 176.234 176.300 0.053 0.000 1.074 415 R CA 0.269 56.383 56.100 0.023 0.000 0.718 415 R CB -2.089 28.212 30.300 0.002 0.000 1.157 415 R HN 0.641 nan 8.270 nan 0.000 0.440 416 I N 0.096 120.704 120.570 0.063 0.000 2.882 416 I HA 0.277 4.447 4.170 0.000 0.000 0.286 416 I C 0.939 177.123 176.117 0.111 0.000 1.139 416 I CA 0.465 61.815 61.300 0.085 0.000 1.379 416 I CB 0.744 38.788 38.000 0.073 0.000 1.410 416 I HN 0.252 nan 8.210 nan 0.000 0.594 417 G N 5.618 114.497 108.800 0.132 0.000 2.495 417 G HA2 0.590 4.550 3.960 0.000 0.000 0.318 417 G HA3 0.590 4.550 3.960 0.000 0.000 0.318 417 G C -1.164 173.851 174.900 0.193 0.000 1.257 417 G CA -0.423 44.774 45.100 0.162 0.000 0.962 417 G HN 0.701 nan 8.290 nan 0.000 0.483 418 V N -0.574 119.467 119.914 0.211 0.000 3.001 418 V HA 1.057 5.178 4.120 0.000 0.000 0.314 418 V C 0.105 176.351 176.094 0.252 0.000 1.099 418 V CA -0.398 62.050 62.300 0.246 0.000 0.989 418 V CB 1.718 33.686 31.823 0.242 0.000 1.040 418 V HN 1.411 nan 8.190 nan 0.000 0.434 419 G N 0.681 109.654 108.800 0.287 0.000 2.690 419 G HA2 0.645 4.605 3.960 0.000 0.000 0.293 419 G HA3 0.645 4.605 3.960 0.000 0.000 0.293 419 G C -1.749 173.334 174.900 0.305 0.000 1.399 419 G CA -0.706 44.551 45.100 0.263 0.000 0.890 419 G HN 1.104 nan 8.290 nan 0.000 0.485 420 V N 1.447 121.509 119.914 0.248 0.000 2.417 420 V HA 0.591 4.711 4.120 0.000 0.000 0.291 420 V C -0.298 175.926 176.094 0.217 0.000 1.024 420 V CA -0.491 61.955 62.300 0.243 0.000 0.861 420 V CB 1.214 33.141 31.823 0.173 0.000 0.985 420 V HN 0.593 nan 8.190 nan 0.000 0.436 421 I N 3.382 124.114 120.570 0.271 0.000 2.533 421 I HA 0.470 4.640 4.170 0.000 0.000 0.290 421 I C -0.381 175.773 176.117 0.061 0.000 1.056 421 I CA -0.642 60.761 61.300 0.171 0.000 1.057 421 I CB 2.055 40.163 38.000 0.179 0.000 1.240 421 I HN 0.553 nan 8.210 nan 0.000 0.423 422 D N 4.775 125.157 120.400 -0.030 0.000 2.751 422 D HA -0.190 4.450 4.640 0.000 0.000 0.233 422 D C 1.115 177.238 176.300 -0.296 0.000 1.149 422 D CA 1.770 55.671 54.000 -0.165 0.000 0.682 422 D CB -1.090 39.569 40.800 -0.236 0.000 1.068 422 D HN 1.182 nan 8.370 nan 0.000 0.429 423 G N -0.595 108.143 108.800 -0.104 0.000 2.153 423 G HA2 -0.336 3.625 3.960 0.000 0.000 0.252 423 G HA3 -0.336 3.625 3.960 0.000 0.000 0.252 423 G C 0.014 174.972 174.900 0.098 0.000 0.994 423 G CA 0.567 45.653 45.100 -0.023 0.000 0.698 423 G HN 0.641 nan 8.290 nan 0.000 0.521 424 H N -0.665 118.400 119.070 -0.008 0.000 2.492 424 H HA 0.631 5.187 4.556 0.000 0.000 0.345 424 H C 0.541 175.842 175.328 -0.045 0.000 1.136 424 H CA -1.313 54.672 56.048 -0.105 0.000 1.202 424 H CB 1.122 30.783 29.762 -0.168 0.000 1.524 424 H HN 0.209 nan 8.280 nan 0.000 0.506 425 I N 3.079 123.642 120.570 -0.013 0.000 2.315 425 I HA 0.118 4.288 4.170 0.000 0.000 0.291 425 I C -0.494 175.650 176.117 0.046 0.000 1.006 425 I CA -0.550 60.776 61.300 0.043 0.000 1.265 425 I CB 0.420 38.376 38.000 -0.074 0.000 1.387 425 I HN 0.334 nan 8.210 nan 0.000 0.475 426 Y N 4.799 125.217 120.300 0.197 0.000 2.326 426 Y HA 0.527 5.077 4.550 -0.000 0.000 0.337 426 Y C 0.535 176.602 175.900 0.278 0.000 1.023 426 Y CA -0.596 57.649 58.100 0.241 0.000 1.143 426 Y CB 1.482 40.050 38.460 0.180 0.000 1.183 426 Y HN 0.585 nan 8.280 nan 0.000 0.485 427 A N 3.942 127.025 122.820 0.438 0.000 2.260 427 A HA 0.721 5.041 4.320 0.000 0.000 0.314 427 A C -1.118 176.586 177.584 0.200 0.000 1.257 427 A CA -0.596 51.609 52.037 0.279 0.000 0.871 427 A CB 0.307 19.381 19.000 0.123 0.000 1.166 427 A HN 0.533 nan 8.150 nan 0.000 0.522 428 V N 3.191 123.211 119.914 0.178 0.000 2.444 428 V HA 0.699 4.819 4.120 0.000 0.000 0.294 428 V C 1.014 177.164 176.094 0.094 0.000 1.022 428 V CA 0.602 62.990 62.300 0.147 0.000 0.850 428 V CB 0.531 32.471 31.823 0.194 0.000 0.992 428 V HN 1.966 nan 8.190 nan 0.000 0.426 429 G N 4.022 112.861 108.800 0.064 0.000 2.566 429 G HA2 0.294 4.254 3.960 0.000 0.000 0.280 429 G HA3 0.294 4.254 3.960 0.000 0.000 0.280 429 G C 0.671 175.670 174.900 0.165 0.000 1.225 429 G CA 0.024 45.184 45.100 0.100 0.000 0.966 429 G HN 2.567 nan 8.290 nan 0.000 0.560 430 G N -2.397 106.473 108.800 0.116 0.000 2.757 430 G HA2 0.448 4.409 3.960 0.000 0.000 0.638 430 G HA3 0.448 4.409 3.960 0.000 0.000 0.638 430 G C 0.131 174.998 174.900 -0.055 0.000 1.344 430 G CA 0.936 46.082 45.100 0.077 0.000 0.855 430 G HN 2.846 nan 8.290 nan 0.000 0.537 431 S N -1.257 114.347 115.700 -0.160 0.000 2.599 431 S HA 0.779 5.249 4.470 0.000 0.000 0.294 431 S C -0.676 173.811 174.600 -0.189 0.000 1.094 431 S CA 0.012 57.965 58.200 -0.413 0.000 0.931 431 S CB 2.205 65.111 63.200 -0.490 0.000 1.093 431 S HN 1.637 nan 8.310 nan 0.000 0.488 432 H N 0.261 119.113 119.070 -0.362 0.000 2.991 432 H HA 0.480 5.036 4.556 -0.000 0.000 0.304 432 H C 0.951 176.196 175.328 -0.138 0.000 1.040 432 H CA -0.076 55.893 56.048 -0.132 0.000 1.410 432 H CB 0.264 30.041 29.762 0.025 0.000 1.529 432 H HN 1.261 nan 8.280 nan 0.000 0.509 433 G N 2.501 111.217 108.800 -0.140 0.000 2.629 433 G HA2 -0.418 3.542 3.960 0.000 0.000 0.313 433 G HA3 -0.418 3.542 3.960 0.000 0.000 0.313 433 G C 1.165 175.961 174.900 -0.173 0.000 1.217 433 G CA 0.531 45.516 45.100 -0.192 0.000 0.994 433 G HN 0.664 nan 8.290 nan 0.000 0.549 434 C N 1.674 120.891 119.300 -0.139 0.000 2.618 434 C HA 0.402 4.862 4.460 0.000 0.000 0.264 434 C C 1.197 176.197 174.990 0.017 0.000 1.334 434 C CA -0.512 58.490 59.018 -0.026 0.000 1.731 434 C CB -1.186 26.554 27.740 -0.000 0.000 1.852 434 C HN 0.406 nan 8.230 nan 0.000 0.566 435 I N 2.116 122.611 120.570 -0.125 0.000 2.452 435 I HA 0.122 4.293 4.170 0.000 0.000 0.287 435 I C -0.206 175.736 176.117 -0.292 0.000 1.079 435 I CA 0.481 61.712 61.300 -0.115 0.000 1.387 435 I CB -0.386 37.538 38.000 -0.126 0.000 1.404 435 I HN 0.286 nan 8.210 nan 0.000 0.522 436 H N 5.588 124.523 119.070 -0.225 0.000 2.597 436 H HA 0.341 4.896 4.556 -0.002 0.000 0.303 436 H C 0.009 175.233 175.328 -0.174 0.000 1.057 436 H CA -0.411 55.508 56.048 -0.215 0.000 1.261 436 H CB 0.383 30.067 29.762 -0.130 0.000 1.397 436 H HN 0.326 nan 8.280 nan 0.000 0.461 437 H N 2.106 121.197 119.070 0.035 0.000 2.652 437 H HA 0.005 4.562 4.556 0.002 0.000 0.349 437 H C 0.878 176.188 175.328 -0.029 0.000 1.099 437 H CA -0.135 55.913 56.048 -0.001 0.000 1.417 437 H CB 0.974 30.724 29.762 -0.020 0.000 1.457 437 H HN 0.764 nan 8.280 nan 0.000 0.568 438 N N 0.234 118.985 118.700 0.085 0.000 2.282 438 N HA -0.084 4.656 4.740 0.000 0.000 0.185 438 N C 0.198 175.670 175.510 -0.063 0.000 1.099 438 N CA -0.213 52.814 53.050 -0.039 0.000 0.878 438 N CB 0.044 38.486 38.487 -0.075 0.000 0.993 438 N HN 0.377 nan 8.380 nan 0.000 0.481 439 S N -0.113 115.582 115.700 -0.009 0.000 2.593 439 S HA 0.504 4.975 4.470 0.000 0.000 0.269 439 S C 0.028 174.610 174.600 -0.031 0.000 1.334 439 S CA -0.609 57.567 58.200 -0.040 0.000 1.015 439 S CB 1.196 64.343 63.200 -0.089 0.000 0.912 439 S HN -0.017 nan 8.310 nan 0.000 0.541 440 V N 2.377 122.307 119.914 0.026 0.000 2.808 440 V HA 0.616 4.736 4.120 0.000 0.000 0.308 440 V C -0.520 175.646 176.094 0.120 0.000 1.099 440 V CA -0.744 61.620 62.300 0.106 0.000 0.920 440 V CB 1.698 33.653 31.823 0.220 0.000 1.014 440 V HN 1.111 nan 8.190 nan 0.000 0.425 441 E N 3.603 123.896 120.200 0.155 0.000 2.393 441 E HA 0.743 5.093 4.350 0.000 0.000 0.273 441 E C -1.153 175.643 176.600 0.328 0.000 0.918 441 E CA -1.235 55.295 56.400 0.216 0.000 0.773 441 E CB 3.196 32.987 29.700 0.152 0.000 1.275 441 E HN 0.525 nan 8.360 nan 0.000 0.451 442 R N 1.527 122.171 120.500 0.240 0.000 2.513 442 R HA 0.291 4.631 4.340 0.000 0.000 0.301 442 R C -1.909 174.284 176.300 -0.178 0.000 0.968 442 R CA -0.734 55.272 56.100 -0.157 0.000 0.872 442 R CB 1.402 31.407 30.300 -0.492 0.000 1.177 442 R HN 0.704 nan 8.270 nan 0.000 0.444 443 Y N 2.613 122.458 120.300 -0.759 0.000 2.341 443 Y HA 0.293 4.844 4.550 0.001 0.000 0.337 443 Y C -0.905 174.550 175.900 -0.742 0.000 1.014 443 Y CA -0.481 56.922 58.100 -1.161 0.000 1.111 443 Y CB 1.590 38.846 38.460 -2.007 0.000 1.194 443 Y HN 0.571 nan 8.280 nan 0.000 0.462 444 E N 8.365 127.849 120.200 -1.193 0.000 2.063 444 E HA 0.207 4.557 4.350 0.000 0.000 0.265 444 E C -2.139 173.812 176.600 -1.082 0.000 0.919 444 E CA -1.971 53.824 56.400 -1.008 0.000 0.756 444 E CB 1.434 30.646 29.700 -0.813 0.000 1.120 444 E HN 0.572 nan 8.360 nan 0.000 0.414 445 P HA -0.252 nan 4.420 nan 0.000 0.216 445 P C 1.349 178.509 177.300 -0.232 0.000 1.150 445 P CA 1.607 64.473 63.100 -0.391 0.000 0.843 445 P CB 0.311 32.006 31.700 -0.008 0.000 0.787 446 E N -0.258 119.830 120.200 -0.187 0.000 2.265 446 E HA -0.167 4.183 4.350 0.000 0.000 0.196 446 E C 2.043 178.568 176.600 -0.126 0.000 0.996 446 E CA 1.914 58.251 56.400 -0.106 0.000 0.832 446 E CB -1.417 28.243 29.700 -0.067 0.000 0.756 446 E HN 0.366 nan 8.360 nan 0.000 0.491 447 R N 0.111 120.483 120.500 -0.215 0.000 2.373 447 R HA 0.316 4.656 4.340 0.000 0.000 0.221 447 R C 1.176 177.371 176.300 -0.174 0.000 0.893 447 R CA 0.898 56.898 56.100 -0.167 0.000 1.049 447 R CB -0.458 29.745 30.300 -0.161 0.000 1.119 447 R HN 0.420 nan 8.270 nan 0.000 0.535 448 D N 0.689 120.913 120.400 -0.293 0.000 2.697 448 D HA -0.162 4.479 4.640 0.000 0.000 0.238 448 D C -0.974 175.259 176.300 -0.112 0.000 1.152 448 D CA 1.327 55.226 54.000 -0.169 0.000 0.666 448 D CB -1.335 39.508 40.800 0.071 0.000 1.037 448 D HN 0.779 nan 8.370 nan 0.000 0.423 449 E N -0.238 119.735 120.200 -0.379 0.000 2.292 449 E HA 0.449 4.799 4.350 0.000 0.000 0.272 449 E C -0.709 175.747 176.600 -0.240 0.000 0.881 449 E CA -0.862 55.432 56.400 -0.177 0.000 0.754 449 E CB 0.972 30.621 29.700 -0.085 0.000 1.201 449 E HN 0.166 nan 8.360 nan 0.000 0.425 450 W N 2.002 123.249 121.300 -0.089 0.000 2.496 450 W HA 0.361 5.022 4.660 0.001 0.000 0.327 450 W C 0.150 176.459 176.519 -0.350 0.000 1.086 450 W CA -0.323 56.980 57.345 -0.071 0.000 1.222 450 W CB 1.132 30.585 29.460 -0.012 0.000 1.304 450 W HN 0.332 nan 8.180 nan 0.000 0.547 451 H N 3.587 122.774 119.070 0.195 0.000 2.667 451 H HA 0.274 4.830 4.556 0.000 0.000 0.353 451 H C -0.410 174.984 175.328 0.110 0.000 1.072 451 H CA -1.016 55.091 56.048 0.098 0.000 1.214 451 H CB 1.888 31.656 29.762 0.010 0.000 1.600 451 H HN -0.011 nan 8.280 nan 0.000 0.527 452 L N 3.606 124.931 121.223 0.171 0.000 2.456 452 L HA 0.072 4.412 4.340 0.000 0.000 0.272 452 L C 0.977 177.939 176.870 0.153 0.000 1.189 452 L CA 0.243 55.161 54.840 0.130 0.000 0.846 452 L CB 0.845 42.949 42.059 0.075 0.000 1.111 452 L HN 0.450 nan 8.230 nan 0.000 0.475 453 V N 0.696 120.705 119.914 0.158 0.000 3.240 453 V HA 0.843 4.963 4.120 0.000 0.000 0.306 453 V C 0.358 176.577 176.094 0.208 0.000 1.227 453 V CA -1.126 61.289 62.300 0.191 0.000 1.047 453 V CB 1.166 33.121 31.823 0.220 0.000 1.203 453 V HN 0.827 nan 8.190 nan 0.000 0.471 454 A N 2.164 125.159 122.820 0.292 0.000 2.540 454 A HA 0.537 4.857 4.320 0.000 0.000 0.239 454 A C -1.937 175.881 177.584 0.390 0.000 1.061 454 A CA -0.644 51.601 52.037 0.347 0.000 0.758 454 A CB -0.938 18.340 19.000 0.463 0.000 0.991 454 A HN 0.829 nan 8.150 nan 0.000 0.502 455 P HA 0.182 nan 4.420 nan 0.000 0.274 455 P C -0.034 177.127 177.300 -0.231 0.000 1.237 455 P CA -0.220 62.901 63.100 0.034 0.000 0.793 455 P CB 0.523 32.224 31.700 0.003 0.000 0.977 456 M N 1.122 120.319 119.600 -0.671 0.000 2.219 456 M HA 0.027 4.508 4.480 0.000 0.000 0.307 456 M C 1.734 177.774 176.300 -0.433 0.000 1.116 456 M CA 0.232 54.876 55.300 -1.094 0.000 1.181 456 M CB -0.058 31.964 32.600 -0.963 0.000 1.410 456 M HN 0.258 nan 8.290 nan 0.000 0.454 457 L N -0.001 121.043 121.223 -0.299 0.000 2.291 457 L HA -0.018 4.322 4.340 0.000 0.000 0.214 457 L C 0.491 177.294 176.870 -0.112 0.000 1.120 457 L CA 0.712 55.489 54.840 -0.106 0.000 0.799 457 L CB -0.640 41.411 42.059 -0.015 0.000 0.925 457 L HN 0.698 nan 8.230 nan 0.000 0.446 458 T N -0.452 114.004 114.554 -0.164 0.000 2.876 458 T HA 0.411 4.761 4.350 0.000 0.000 0.289 458 T C -0.195 174.424 174.700 -0.135 0.000 1.014 458 T CA -0.756 61.268 62.100 -0.126 0.000 0.986 458 T CB 2.059 70.864 68.868 -0.105 0.000 1.021 458 T HN 0.015 nan 8.240 nan 0.000 0.458 459 R N 1.875 122.316 120.500 -0.100 0.000 2.491 459 R HA 0.511 4.851 4.340 0.000 0.000 0.283 459 R C -0.013 176.257 176.300 -0.050 0.000 1.072 459 R CA -0.141 55.922 56.100 -0.062 0.000 1.048 459 R CB 0.536 30.806 30.300 -0.050 0.000 0.983 459 R HN 0.425 nan 8.270 nan 0.000 0.450 460 R N 3.182 123.681 120.500 -0.002 0.000 2.512 460 R HA 0.307 4.647 4.340 0.000 0.000 0.291 460 R C -0.619 175.733 176.300 0.087 0.000 1.097 460 R CA -0.627 55.493 56.100 0.033 0.000 0.940 460 R CB 1.444 31.742 30.300 -0.002 0.000 1.198 460 R HN 0.528 nan 8.270 nan 0.000 0.429 461 I N -0.890 119.774 120.570 0.156 0.000 2.797 461 I HA 0.678 4.848 4.170 0.000 0.000 0.307 461 I C 0.715 176.923 176.117 0.152 0.000 1.033 461 I CA 0.020 61.400 61.300 0.133 0.000 1.071 461 I CB 1.623 39.672 38.000 0.083 0.000 1.255 461 I HN 0.762 nan 8.210 nan 0.000 0.445 462 G N 3.807 112.669 108.800 0.104 0.000 2.249 462 G HA2 -0.167 3.793 3.960 0.000 0.000 0.273 462 G HA3 -0.167 3.793 3.960 0.000 0.000 0.273 462 G C -0.048 174.919 174.900 0.113 0.000 1.036 462 G CA 0.480 45.639 45.100 0.099 0.000 0.824 462 G HN 1.090 nan 8.290 nan 0.000 0.504 463 V N 0.432 120.413 119.914 0.112 0.000 2.546 463 V HA 0.752 4.872 4.120 0.000 0.000 0.284 463 V C 1.069 177.243 176.094 0.134 0.000 1.050 463 V CA 0.374 62.742 62.300 0.114 0.000 0.981 463 V CB 1.369 33.251 31.823 0.098 0.000 0.990 463 V HN 1.002 nan 8.190 nan 0.000 0.474 464 G N 5.387 114.273 108.800 0.144 0.000 2.372 464 G HA2 0.555 4.515 3.960 0.000 0.000 0.283 464 G HA3 0.555 4.515 3.960 0.000 0.000 0.283 464 G C -1.056 173.967 174.900 0.206 0.000 1.177 464 G CA -0.318 44.885 45.100 0.172 0.000 0.842 464 G HN 0.851 nan 8.290 nan 0.000 0.503 465 V N 0.929 120.975 119.914 0.219 0.000 2.709 465 V HA 0.863 4.983 4.120 0.000 0.000 0.308 465 V C 0.173 176.417 176.094 0.250 0.000 1.062 465 V CA -0.401 62.050 62.300 0.251 0.000 0.901 465 V CB 1.342 33.312 31.823 0.245 0.000 1.003 465 V HN 1.262 nan 8.190 nan 0.000 0.425 466 A N 3.580 126.568 122.820 0.280 0.000 2.593 466 A HA 0.939 5.259 4.320 0.000 0.000 0.290 466 A C -1.599 176.157 177.584 0.288 0.000 1.126 466 A CA -0.603 51.583 52.037 0.248 0.000 0.695 466 A CB 2.137 21.261 19.000 0.207 0.000 1.290 466 A HN 0.668 nan 8.150 nan 0.000 0.414 467 V N 0.927 120.979 119.914 0.231 0.000 2.448 467 V HA 0.666 4.787 4.120 0.000 0.000 0.295 467 V C -1.122 175.091 176.094 0.198 0.000 1.025 467 V CA -0.422 62.014 62.300 0.228 0.000 0.859 467 V CB 1.251 33.170 31.823 0.160 0.000 0.988 467 V HN 0.842 nan 8.190 nan 0.000 0.431 468 L N 5.282 126.658 121.223 0.255 0.000 2.439 468 L HA 0.642 4.983 4.340 0.000 0.000 0.270 468 L C 0.094 177.067 176.870 0.172 0.000 0.972 468 L CA 0.021 54.960 54.840 0.164 0.000 0.836 468 L CB 1.659 43.744 42.059 0.044 0.000 1.255 468 L HN 0.675 nan 8.230 nan 0.000 0.404 469 N N 4.548 123.307 118.700 0.098 0.000 2.727 469 N HA -0.263 4.477 4.740 0.000 0.000 0.249 469 N C 0.194 175.740 175.510 0.061 0.000 1.048 469 N CA 1.182 54.271 53.050 0.066 0.000 0.714 469 N CB -0.805 37.710 38.487 0.047 0.000 0.959 469 N HN 0.841 nan 8.380 nan 0.000 0.544 470 R N -2.928 117.613 120.500 0.068 0.000 3.953 470 R HA -0.193 4.147 4.340 0.000 0.000 0.340 470 R C -0.268 176.047 176.300 0.025 0.000 1.195 470 R CA 1.115 57.244 56.100 0.048 0.000 0.929 470 R CB -1.535 28.788 30.300 0.039 0.000 1.402 470 R HN 0.444 nan 8.270 nan 0.000 0.540 471 L N 0.550 121.798 121.223 0.041 0.000 2.334 471 L HA 0.545 4.885 4.340 0.000 0.000 0.273 471 L C -0.119 176.723 176.870 -0.046 0.000 1.013 471 L CA -1.252 53.548 54.840 -0.067 0.000 0.816 471 L CB 1.384 43.363 42.059 -0.133 0.000 1.278 471 L HN -0.097 nan 8.230 nan 0.000 0.431 472 L N 2.326 123.428 121.223 -0.202 0.000 2.289 472 L HA 0.458 4.798 4.340 0.000 0.000 0.285 472 L C -1.267 175.512 176.870 -0.153 0.000 1.049 472 L CA 0.182 54.961 54.840 -0.102 0.000 0.804 472 L CB 0.785 42.706 42.059 -0.229 0.000 1.195 472 L HN 0.253 nan 8.230 nan 0.000 0.428 473 Y N 3.645 124.038 120.300 0.155 0.000 2.393 473 Y HA 0.741 5.291 4.550 -0.000 0.000 0.341 473 Y C 0.094 176.170 175.900 0.293 0.000 0.988 473 Y CA -0.659 57.577 58.100 0.228 0.000 1.078 473 Y CB 2.070 40.625 38.460 0.159 0.000 1.203 473 Y HN 0.694 nan 8.280 nan 0.000 0.453 474 A N 3.029 126.127 122.820 0.462 0.000 2.304 474 A HA 0.810 5.131 4.320 0.000 0.000 0.314 474 A C -1.562 176.165 177.584 0.238 0.000 1.187 474 A CA -0.650 51.571 52.037 0.307 0.000 0.810 474 A CB 0.683 19.786 19.000 0.173 0.000 1.183 474 A HN 0.506 nan 8.150 nan 0.000 0.487 475 V N 2.790 122.824 119.914 0.200 0.000 2.483 475 V HA 0.728 4.848 4.120 0.000 0.000 0.297 475 V C 0.911 177.055 176.094 0.084 0.000 1.027 475 V CA 0.558 62.955 62.300 0.161 0.000 0.855 475 V CB 0.673 32.629 31.823 0.222 0.000 0.995 475 V HN 2.140 nan 8.190 nan 0.000 0.424 476 G N 3.831 112.648 108.800 0.028 0.000 2.569 476 G HA2 0.338 4.298 3.960 0.000 0.000 0.259 476 G HA3 0.338 4.298 3.960 0.000 0.000 0.259 476 G C 0.593 175.527 174.900 0.056 0.000 1.263 476 G CA 0.064 45.173 45.100 0.015 0.000 0.928 476 G HN 2.546 nan 8.290 nan 0.000 0.572 477 G N -2.459 106.395 108.800 0.090 0.000 2.447 477 G HA2 0.506 4.467 3.960 0.000 0.000 0.220 477 G HA3 0.506 4.467 3.960 0.000 0.000 0.220 477 G C -0.602 174.429 174.900 0.219 0.000 1.261 477 G CA 0.309 45.495 45.100 0.142 0.000 1.000 477 G HN 2.282 nan 8.290 nan 0.000 0.515 478 F N 1.470 121.449 119.950 0.049 0.000 2.561 478 F HA 0.594 5.127 4.527 0.010 0.000 0.313 478 F C 0.518 176.342 175.800 0.040 0.000 1.126 478 F CA -0.332 57.695 58.000 0.045 0.000 0.918 478 F CB 1.941 40.987 39.000 0.078 0.000 1.199 478 F HN 0.585 nan 8.300 nan 0.000 0.444 479 D N 2.154 122.194 120.400 -0.600 0.000 2.349 479 D HA 0.302 4.942 4.640 0.000 0.000 0.214 479 D C 1.451 177.275 176.300 -0.793 0.000 1.063 479 D CA 0.714 54.424 54.000 -0.483 0.000 0.847 479 D CB 0.501 41.110 40.800 -0.319 0.000 0.933 479 D HN 0.950 nan 8.370 nan 0.000 0.513 480 G N -1.049 106.817 108.800 -1.557 0.000 2.278 480 G HA2 -0.273 3.688 3.960 0.000 0.000 0.210 480 G HA3 -0.273 3.688 3.960 0.000 0.000 0.210 480 G C 1.141 175.450 174.900 -0.986 0.000 1.000 480 G CA 0.408 44.587 45.100 -1.534 0.000 0.635 480 G HN 0.384 nan 8.290 nan 0.000 0.495 481 T N 0.122 114.106 114.554 -0.949 0.000 3.125 481 T HA 0.276 4.626 4.350 0.000 0.000 0.252 481 T C 0.422 174.970 174.700 -0.253 0.000 0.981 481 T CA 0.518 62.373 62.100 -0.409 0.000 1.069 481 T CB 0.345 69.062 68.868 -0.251 0.000 1.091 481 T HN 0.302 nan 8.240 nan 0.000 0.460 482 N N 1.856 120.322 118.700 -0.389 0.000 2.269 482 N HA 0.545 5.285 4.740 0.000 0.000 0.304 482 N C -0.919 174.613 175.510 0.036 0.000 1.072 482 N CA -0.588 52.418 53.050 -0.073 0.000 0.802 482 N CB 2.002 40.440 38.487 -0.082 0.000 1.348 482 N HN 0.032 nan 8.380 nan 0.000 0.484 483 R N 0.553 121.223 120.500 0.285 0.000 2.594 483 R HA 0.451 4.791 4.340 0.000 0.000 0.272 483 R C -0.232 176.123 176.300 0.091 0.000 1.074 483 R CA -0.033 56.230 56.100 0.272 0.000 1.105 483 R CB 0.465 30.902 30.300 0.229 0.000 1.008 483 R HN 0.416 nan 8.270 nan 0.000 0.472 484 L N 1.804 123.067 121.223 0.067 0.000 2.346 484 L HA 0.393 4.733 4.340 0.000 0.000 0.274 484 L C 0.843 177.696 176.870 -0.029 0.000 1.007 484 L CA -0.456 54.386 54.840 0.004 0.000 0.818 484 L CB 1.966 44.023 42.059 -0.003 0.000 1.284 484 L HN 0.847 nan 8.230 nan 0.000 0.424 485 N N -0.289 118.375 118.700 -0.060 0.000 2.236 485 N HA -0.006 4.734 4.740 0.000 0.000 0.196 485 N C 0.308 175.739 175.510 -0.131 0.000 1.114 485 N CA -0.354 52.623 53.050 -0.121 0.000 0.859 485 N CB 0.501 38.910 38.487 -0.130 0.000 0.982 485 N HN 0.616 nan 8.380 nan 0.000 0.493 486 S N 0.295 115.956 115.700 -0.065 0.000 2.603 486 S HA 0.655 5.125 4.470 0.000 0.000 0.268 486 S C -0.027 174.571 174.600 -0.003 0.000 1.317 486 S CA -0.556 57.626 58.200 -0.030 0.000 1.012 486 S CB 1.607 64.801 63.200 -0.010 0.000 0.926 486 S HN 0.361 nan 8.310 nan 0.000 0.539 487 A N 1.123 123.976 122.820 0.056 0.000 2.539 487 A HA 0.777 5.097 4.320 0.000 0.000 0.296 487 A C -0.732 176.945 177.584 0.155 0.000 1.073 487 A CA -0.945 51.170 52.037 0.129 0.000 0.700 487 A CB 1.392 20.523 19.000 0.219 0.000 1.296 487 A HN 1.008 nan 8.150 nan 0.000 0.405 488 E N -0.453 119.875 120.200 0.214 0.000 2.429 488 E HA 0.656 5.006 4.350 0.000 0.000 0.276 488 E C -1.302 175.500 176.600 0.337 0.000 0.953 488 E CA -0.826 55.733 56.400 0.266 0.000 0.787 488 E CB 1.851 31.712 29.700 0.268 0.000 1.307 488 E HN 0.797 nan 8.360 nan 0.000 0.458 489 C N 1.590 121.023 119.300 0.222 0.000 2.498 489 C HA 0.629 5.089 4.460 0.000 0.000 0.316 489 C C -1.567 173.279 174.990 -0.240 0.000 1.209 489 C CA -0.424 58.470 59.018 -0.207 0.000 1.518 489 C CB 0.525 28.005 27.740 -0.433 0.000 2.147 489 C HN 0.775 nan 8.230 nan 0.000 0.483 490 Y N 5.187 124.985 120.300 -0.836 0.000 2.335 490 Y HA 0.556 5.107 4.550 0.001 0.000 0.338 490 Y C -1.182 174.389 175.900 -0.549 0.000 0.977 490 Y CA -0.729 56.694 58.100 -1.128 0.000 1.114 490 Y CB 0.821 38.068 38.460 -2.021 0.000 1.182 490 Y HN 0.747 nan 8.280 nan 0.000 0.463 491 Y N 10.416 130.103 120.300 -1.022 0.000 2.491 491 Y HA 0.447 4.996 4.550 -0.000 0.000 0.334 491 Y C -2.170 173.140 175.900 -0.983 0.000 0.969 491 Y CA -3.814 53.843 58.100 -0.740 0.000 1.241 491 Y CB 1.259 39.457 38.460 -0.437 0.000 1.105 491 Y HN 0.529 nan 8.280 nan 0.000 0.503 492 P HA -0.151 nan 4.420 nan 0.000 0.216 492 P C 1.385 178.365 177.300 -0.534 0.000 1.150 492 P CA 2.666 65.408 63.100 -0.597 0.000 0.837 492 P CB 0.240 31.870 31.700 -0.117 0.000 0.786 493 E N 0.113 119.876 120.200 -0.728 0.000 2.338 493 E HA -0.171 4.179 4.350 0.000 0.000 0.197 493 E C 2.000 178.179 176.600 -0.702 0.000 1.007 493 E CA 1.066 57.066 56.400 -0.666 0.000 0.849 493 E CB -1.003 28.317 29.700 -0.634 0.000 0.774 493 E HN 0.221 nan 8.360 nan 0.000 0.506 494 R N -1.089 118.869 120.500 -0.902 0.000 2.373 494 R HA 0.047 4.387 4.340 0.000 0.000 0.221 494 R C 0.368 176.480 176.300 -0.313 0.000 0.893 494 R CA 0.635 56.434 56.100 -0.502 0.000 1.049 494 R CB 0.371 30.433 30.300 -0.396 0.000 1.119 494 R HN 0.325 nan 8.270 nan 0.000 0.535 495 N N 1.856 120.311 118.700 -0.409 0.000 2.714 495 N HA -0.242 4.498 4.740 0.000 0.000 0.253 495 N C -1.460 174.034 175.510 -0.027 0.000 1.024 495 N CA 1.288 54.239 53.050 -0.165 0.000 0.726 495 N CB -0.767 37.745 38.487 0.041 0.000 0.908 495 N HN 0.632 nan 8.380 nan 0.000 0.542 496 E N -0.106 119.953 120.200 -0.234 0.000 2.308 496 E HA 0.413 4.763 4.350 0.000 0.000 0.275 496 E C -1.102 175.472 176.600 -0.042 0.000 0.890 496 E CA -0.787 55.609 56.400 -0.007 0.000 0.754 496 E CB 0.781 30.477 29.700 -0.006 0.000 1.207 496 E HN 0.278 nan 8.360 nan 0.000 0.426 497 W N 2.863 124.270 121.300 0.177 0.000 2.438 497 W HA 0.530 5.191 4.660 0.002 0.000 0.324 497 W C 0.197 176.761 176.519 0.075 0.000 1.119 497 W CA -0.512 56.923 57.345 0.150 0.000 1.221 497 W CB 1.370 30.920 29.460 0.149 0.000 1.253 497 W HN 0.272 nan 8.180 nan 0.000 0.555 498 R N 2.524 123.198 120.500 0.291 0.000 2.673 498 R HA 0.435 4.775 4.340 0.000 0.000 0.281 498 R C -0.426 175.979 176.300 0.175 0.000 0.991 498 R CA -1.266 54.943 56.100 0.182 0.000 0.896 498 R CB 1.713 32.072 30.300 0.098 0.000 1.201 498 R HN 0.232 nan 8.270 nan 0.000 0.457 499 M N 3.822 123.504 119.600 0.137 0.000 2.249 499 M HA 0.204 4.684 4.480 0.000 0.000 0.340 499 M C 0.460 176.827 176.300 0.112 0.000 1.166 499 M CA 0.357 55.728 55.300 0.118 0.000 1.115 499 M CB -0.425 32.227 32.600 0.087 0.000 1.606 499 M HN 0.615 nan 8.290 nan 0.000 0.448 500 I N -1.553 119.088 120.570 0.118 0.000 3.449 500 I HA 0.556 4.726 4.170 0.000 0.000 0.294 500 I C 0.156 176.353 176.117 0.132 0.000 1.163 500 I CA -0.989 60.380 61.300 0.115 0.000 1.010 500 I CB 1.049 39.091 38.000 0.070 0.000 1.307 500 I HN 0.430 nan 8.210 nan 0.000 0.518 501 T N 2.521 117.181 114.554 0.177 0.000 2.908 501 T HA 0.313 4.663 4.350 0.000 0.000 0.301 501 T C 0.298 175.188 174.700 0.316 0.000 1.019 501 T CA 0.035 62.293 62.100 0.262 0.000 1.152 501 T CB 0.297 69.401 68.868 0.395 0.000 0.966 501 T HN 0.730 nan 8.240 nan 0.000 0.540 502 A N 4.770 127.690 122.820 0.167 0.000 2.425 502 A HA 0.474 4.794 4.320 0.000 0.000 0.242 502 A C 0.729 178.187 177.584 -0.211 0.000 1.077 502 A CA -0.490 51.552 52.037 0.008 0.000 0.781 502 A CB 0.017 19.005 19.000 -0.021 0.000 1.020 502 A HN 0.872 nan 8.150 nan 0.000 0.494 503 M N 1.265 120.480 119.600 -0.642 0.000 2.207 503 M HA 0.026 4.506 4.480 0.000 0.000 0.311 503 M C 1.136 177.158 176.300 -0.462 0.000 1.127 503 M CA -0.175 54.469 55.300 -1.093 0.000 1.181 503 M CB 0.146 32.086 32.600 -1.100 0.000 1.409 503 M HN 0.778 nan 8.290 nan 0.000 0.461 504 N N 0.231 118.697 118.700 -0.389 0.000 2.309 504 N HA -0.029 4.712 4.740 0.000 0.000 0.182 504 N C -0.171 175.315 175.510 -0.040 0.000 1.018 504 N CA 1.004 53.981 53.050 -0.120 0.000 0.876 504 N CB 0.127 38.575 38.487 -0.065 0.000 0.972 504 N HN 0.587 nan 8.380 nan 0.000 0.434 505 T N 1.004 115.492 114.554 -0.110 0.000 2.863 505 T HA 0.448 4.798 4.350 0.000 0.000 0.285 505 T C 0.403 175.038 174.700 -0.107 0.000 1.009 505 T CA -0.617 61.459 62.100 -0.040 0.000 0.989 505 T CB 2.234 71.130 68.868 0.047 0.000 1.004 505 T HN -0.097 nan 8.240 nan 0.000 0.455 506 I N 3.317 123.844 120.570 -0.072 0.000 2.668 506 I HA 0.158 4.328 4.170 0.000 0.000 0.285 506 I C 0.604 176.691 176.117 -0.051 0.000 1.168 506 I CA 0.442 61.703 61.300 -0.064 0.000 1.424 506 I CB 0.212 38.183 38.000 -0.048 0.000 1.377 506 I HN 0.358 nan 8.210 nan 0.000 0.560 507 R N 4.473 124.952 120.500 -0.035 0.000 2.518 507 R HA 0.368 4.708 4.340 0.000 0.000 0.296 507 R C -1.097 175.238 176.300 0.059 0.000 1.080 507 R CA -0.489 55.615 56.100 0.007 0.000 0.922 507 R CB 2.019 32.310 30.300 -0.016 0.000 1.184 507 R HN 0.529 nan 8.270 nan 0.000 0.445 508 S N 0.818 116.587 115.700 0.115 0.000 2.472 508 S HA 0.540 5.011 4.470 0.000 0.000 0.303 508 S C 0.838 175.516 174.600 0.129 0.000 1.099 508 S CA 0.401 58.688 58.200 0.145 0.000 1.077 508 S CB 1.372 64.691 63.200 0.198 0.000 1.031 508 S HN 0.906 nan 8.310 nan 0.000 0.487 509 G N 2.580 111.444 108.800 0.107 0.000 2.221 509 G HA2 -0.096 3.865 3.960 0.000 0.000 0.265 509 G HA3 -0.096 3.865 3.960 0.000 0.000 0.265 509 G C 0.311 175.271 174.900 0.101 0.000 1.041 509 G CA 0.143 45.298 45.100 0.092 0.000 0.807 509 G HN 1.226 nan 8.290 nan 0.000 0.502 510 A N -0.566 122.316 122.820 0.102 0.000 2.296 510 A HA 0.796 5.116 4.320 0.000 0.000 0.264 510 A C 1.084 178.743 177.584 0.126 0.000 1.097 510 A CA 0.496 52.595 52.037 0.104 0.000 0.811 510 A CB 0.666 19.720 19.000 0.090 0.000 1.072 510 A HN 1.811 nan 8.150 nan 0.000 0.495 511 G N -0.750 108.134 108.800 0.141 0.000 2.322 511 G HA2 0.526 4.486 3.960 0.000 0.000 0.309 511 G HA3 0.526 4.486 3.960 0.000 0.000 0.309 511 G C -0.934 174.084 174.900 0.196 0.000 1.121 511 G CA -0.184 45.018 45.100 0.170 0.000 0.886 511 G HN 0.714 nan 8.290 nan 0.000 0.447 512 V N 2.157 122.193 119.914 0.204 0.000 2.588 512 V HA 0.657 4.777 4.120 0.000 0.000 0.304 512 V C 0.181 176.412 176.094 0.228 0.000 1.042 512 V CA -0.601 61.837 62.300 0.231 0.000 0.877 512 V CB 1.132 33.092 31.823 0.228 0.000 0.996 512 V HN 1.231 nan 8.190 nan 0.000 0.425 513 C N 3.171 122.616 119.300 0.243 0.000 3.318 513 C HA 0.874 5.334 4.460 0.000 0.000 0.322 513 C C -0.829 174.292 174.990 0.219 0.000 1.398 513 C CA -0.749 58.396 59.018 0.211 0.000 1.339 513 C CB 1.219 29.069 27.740 0.184 0.000 1.668 513 C HN 0.562 nan 8.230 nan 0.000 0.462 514 V N 1.589 121.609 119.914 0.176 0.000 2.472 514 V HA 0.773 4.894 4.120 0.000 0.000 0.290 514 V C -0.447 175.730 176.094 0.137 0.000 1.037 514 V CA -0.163 62.236 62.300 0.166 0.000 0.908 514 V CB 1.314 33.211 31.823 0.123 0.000 0.985 514 V HN 0.886 nan 8.190 nan 0.000 0.454 515 L N 4.194 125.520 121.223 0.173 0.000 2.470 515 L HA 0.577 4.917 4.340 0.000 0.000 0.268 515 L C -0.011 176.941 176.870 0.136 0.000 0.964 515 L CA 0.076 54.931 54.840 0.025 0.000 0.839 515 L CB 1.239 43.154 42.059 -0.239 0.000 1.276 515 L HN 0.829 nan 8.230 nan 0.000 0.403 516 H N 4.715 123.847 119.070 0.103 0.000 2.527 516 H HA -0.189 4.367 4.556 0.001 0.000 0.321 516 H C 0.225 175.592 175.328 0.064 0.000 1.092 516 H CA 0.506 56.601 56.048 0.077 0.000 1.118 516 H CB -0.904 28.906 29.762 0.080 0.000 1.536 516 H HN 0.798 nan 8.280 nan 0.000 0.407 517 N N -2.730 116.063 118.700 0.155 0.000 2.741 517 N HA -0.183 4.557 4.740 0.000 0.000 0.251 517 N C -0.595 174.921 175.510 0.010 0.000 1.112 517 N CA 1.387 54.477 53.050 0.067 0.000 0.750 517 N CB -1.486 37.023 38.487 0.036 0.000 1.119 517 N HN 0.413 nan 8.380 nan 0.000 0.561 518 C N 0.744 120.075 119.300 0.051 0.000 2.561 518 C HA 0.589 5.049 4.460 0.000 0.000 0.319 518 C C 0.563 175.547 174.990 -0.010 0.000 1.198 518 C CA -0.998 57.978 59.018 -0.069 0.000 1.665 518 C CB 1.736 29.397 27.740 -0.132 0.000 2.258 518 C HN 0.171 nan 8.230 nan 0.000 0.493 519 I N 3.082 123.564 120.570 -0.147 0.000 2.325 519 I HA 0.269 4.439 4.170 0.000 0.000 0.291 519 I C -0.484 175.639 176.117 0.009 0.000 1.019 519 I CA -0.056 61.221 61.300 -0.038 0.000 1.302 519 I CB -0.039 37.855 38.000 -0.177 0.000 1.401 519 I HN 0.584 nan 8.210 nan 0.000 0.485 520 Y N 4.123 124.486 120.300 0.105 0.000 2.334 520 Y HA 0.584 5.134 4.550 -0.000 0.000 0.328 520 Y C 0.521 176.560 175.900 0.232 0.000 1.130 520 Y CA -0.716 57.483 58.100 0.164 0.000 1.163 520 Y CB 1.771 40.290 38.460 0.100 0.000 1.207 520 Y HN 0.628 nan 8.280 nan 0.000 0.471 521 A N 2.279 125.329 122.820 0.384 0.000 2.332 521 A HA 0.847 5.167 4.320 0.000 0.000 0.300 521 A C -1.049 176.661 177.584 0.210 0.000 1.153 521 A CA -0.549 51.644 52.037 0.260 0.000 0.764 521 A CB 0.235 19.325 19.000 0.149 0.000 1.174 521 A HN 0.774 nan 8.150 nan 0.000 0.467 522 A N 2.336 125.274 122.820 0.197 0.000 2.331 522 A HA 0.872 5.192 4.320 0.000 0.000 0.320 522 A C 0.859 178.493 177.584 0.083 0.000 1.138 522 A CA 0.317 52.445 52.037 0.152 0.000 0.790 522 A CB 0.400 19.516 19.000 0.193 0.000 1.206 522 A HN 2.835 nan 8.150 nan 0.000 0.470 523 G N 1.338 110.161 108.800 0.038 0.000 2.569 523 G HA2 0.467 4.427 3.960 0.000 0.000 0.259 523 G HA3 0.467 4.427 3.960 0.000 0.000 0.259 523 G C 1.231 176.163 174.900 0.054 0.000 1.263 523 G CA 0.634 45.748 45.100 0.025 0.000 0.928 523 G HN 3.132 nan 8.290 nan 0.000 0.572 524 G N -2.813 106.029 108.800 0.070 0.000 2.483 524 G HA2 0.459 4.419 3.960 0.000 0.000 0.521 524 G HA3 0.459 4.419 3.960 0.000 0.000 0.521 524 G C -0.830 174.158 174.900 0.146 0.000 1.278 524 G CA 0.307 45.468 45.100 0.102 0.000 0.965 524 G HN 2.286 nan 8.290 nan 0.000 0.504 525 Y N 1.420 121.720 120.300 -0.000 0.000 2.376 525 Y HA 0.549 5.105 4.550 0.010 0.000 0.340 525 Y C 0.924 176.820 175.900 -0.007 0.000 0.965 525 Y CA -0.254 57.838 58.100 -0.013 0.000 1.078 525 Y CB 1.787 40.233 38.460 -0.024 0.000 1.193 525 Y HN 0.668 nan 8.280 nan 0.000 0.452 526 D N 2.095 122.228 120.400 -0.444 0.000 2.340 526 D HA 0.226 4.866 4.640 0.000 0.000 0.217 526 D C 1.459 177.537 176.300 -0.369 0.000 1.081 526 D CA 0.666 54.486 54.000 -0.300 0.000 0.842 526 D CB 0.283 40.962 40.800 -0.202 0.000 0.934 526 D HN 0.907 nan 8.370 nan 0.000 0.511 527 G N -1.432 106.935 108.800 -0.722 0.000 2.238 527 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 527 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 527 G C 1.045 175.663 174.900 -0.471 0.000 0.996 527 G CA 0.810 45.665 45.100 -0.409 0.000 0.632 527 G HN 0.813 nan 8.290 nan 0.000 0.503 528 Q N -1.170 118.227 119.800 -0.671 0.000 2.445 528 Q HA 0.566 4.907 4.340 0.000 0.000 0.257 528 Q C 0.519 176.365 176.000 -0.256 0.000 0.806 528 Q CA 1.603 57.221 55.803 -0.307 0.000 0.987 528 Q CB 0.733 29.370 28.738 -0.170 0.000 1.248 528 Q HN 0.682 nan 8.270 nan 0.000 0.542 529 D N -1.448 118.705 120.400 -0.411 0.000 2.599 529 D HA 0.473 5.113 4.640 0.000 0.000 0.252 529 D C -1.130 175.123 176.300 -0.078 0.000 1.232 529 D CA -0.413 53.524 54.000 -0.106 0.000 0.819 529 D CB 1.986 42.756 40.800 -0.049 0.000 1.401 529 D HN 0.175 nan 8.370 nan 0.000 0.429 530 Q N 0.121 119.993 119.800 0.120 0.000 2.417 530 Q HA 0.552 4.892 4.340 0.000 0.000 0.241 530 Q C -0.567 175.441 176.000 0.014 0.000 1.008 530 Q CA 0.163 56.033 55.803 0.112 0.000 0.901 530 Q CB 0.789 29.565 28.738 0.064 0.000 1.259 530 Q HN 0.347 nan 8.270 nan 0.000 0.489 531 L N 1.474 122.705 121.223 0.012 0.000 2.334 531 L HA 0.422 4.762 4.340 0.000 0.000 0.276 531 L C 0.797 177.647 176.870 -0.033 0.000 1.014 531 L CA -0.430 54.402 54.840 -0.014 0.000 0.815 531 L CB 1.434 43.494 42.059 0.002 0.000 1.268 531 L HN 0.829 nan 8.230 nan 0.000 0.428 532 N N -0.340 118.324 118.700 -0.060 0.000 2.205 532 N HA -0.000 4.740 4.740 0.000 0.000 0.201 532 N C 0.256 175.705 175.510 -0.101 0.000 1.128 532 N CA -0.321 52.661 53.050 -0.113 0.000 0.867 532 N CB 0.541 38.939 38.487 -0.148 0.000 0.996 532 N HN 0.608 nan 8.380 nan 0.000 0.503 533 S N 0.588 116.276 115.700 -0.019 0.000 2.593 533 S HA 0.395 4.865 4.470 0.000 0.000 0.269 533 S C -0.002 174.689 174.600 0.151 0.000 1.334 533 S CA -0.425 57.823 58.200 0.079 0.000 1.015 533 S CB 1.653 64.932 63.200 0.132 0.000 0.912 533 S HN 0.020 nan 8.310 nan 0.000 0.541 534 V N 2.418 122.498 119.914 0.276 0.000 2.733 534 V HA 0.561 4.681 4.120 0.000 0.000 0.306 534 V C -0.483 175.774 176.094 0.273 0.000 1.084 534 V CA -0.705 61.752 62.300 0.262 0.000 0.905 534 V CB 1.529 33.535 31.823 0.306 0.000 1.010 534 V HN 1.093 nan 8.190 nan 0.000 0.424 535 E N 4.574 124.856 120.200 0.138 0.000 2.343 535 E HA 0.820 5.170 4.350 0.000 0.000 0.270 535 E C -1.075 175.591 176.600 0.110 0.000 0.895 535 E CA -1.291 55.109 56.400 0.000 0.000 0.767 535 E CB 3.014 32.515 29.700 -0.332 0.000 1.248 535 E HN 0.708 nan 8.360 nan 0.000 0.440 536 R N 1.005 121.482 120.500 -0.038 0.000 2.686 536 R HA 0.445 4.786 4.340 0.000 0.000 0.286 536 R C -1.673 174.433 176.300 -0.323 0.000 0.969 536 R CA -0.972 54.936 56.100 -0.321 0.000 0.898 536 R CB 1.279 30.992 30.300 -0.978 0.000 1.183 536 R HN 0.652 nan 8.270 nan 0.000 0.456 537 Y N 1.628 121.428 120.300 -0.834 0.000 2.330 537 Y HA 0.315 4.865 4.550 0.001 0.000 0.336 537 Y C -1.009 174.487 175.900 -0.673 0.000 1.036 537 Y CA -0.816 56.577 58.100 -1.178 0.000 1.125 537 Y CB 1.669 38.933 38.460 -1.993 0.000 1.194 537 Y HN 0.735 nan 8.280 nan 0.000 0.469 538 D N 4.722 124.467 120.400 -1.092 0.000 2.381 538 D HA 0.214 4.854 4.640 0.000 0.000 0.235 538 D C 0.461 176.125 176.300 -1.060 0.000 1.068 538 D CA -0.219 53.302 54.000 -0.798 0.000 0.832 538 D CB 1.934 42.448 40.800 -0.477 0.000 1.101 538 D HN 0.488 nan 8.370 nan 0.000 0.515 539 V N 3.965 123.461 119.914 -0.698 0.000 2.626 539 V HA -0.148 3.972 4.120 0.000 0.000 0.252 539 V C 2.070 178.000 176.094 -0.273 0.000 1.067 539 V CA 1.387 63.438 62.300 -0.414 0.000 1.081 539 V CB -0.435 31.337 31.823 -0.087 0.000 0.686 539 V HN 0.592 nan 8.190 nan 0.000 0.468 540 E N 0.780 120.826 120.200 -0.257 0.000 2.107 540 E HA -0.148 4.202 4.350 0.000 0.000 0.191 540 E C 2.276 178.777 176.600 -0.166 0.000 0.982 540 E CA 1.781 58.081 56.400 -0.167 0.000 0.809 540 E CB -0.131 29.488 29.700 -0.135 0.000 0.756 540 E HN 0.797 nan 8.360 nan 0.000 0.459 541 T N -2.490 111.924 114.554 -0.233 0.000 3.040 541 T HA 0.090 4.440 4.350 0.000 0.000 0.250 541 T C 0.350 174.935 174.700 -0.192 0.000 1.058 541 T CA -0.041 61.949 62.100 -0.183 0.000 0.988 541 T CB 0.075 68.838 68.868 -0.175 0.000 0.993 541 T HN 0.104 nan 8.240 nan 0.000 0.519 542 E N 0.934 120.943 120.200 -0.318 0.000 2.440 542 E HA -0.142 4.208 4.350 0.000 0.000 0.246 542 E C -0.865 175.683 176.600 -0.086 0.000 1.165 542 E CA 0.581 56.861 56.400 -0.200 0.000 0.726 542 E CB -2.170 27.549 29.700 0.031 0.000 1.271 542 E HN 0.564 nan 8.360 nan 0.000 0.397 543 T N -0.312 114.057 114.554 -0.308 0.000 2.861 543 T HA 0.441 4.792 4.350 0.000 0.000 0.287 543 T C -0.582 174.021 174.700 -0.162 0.000 1.003 543 T CA -0.612 61.430 62.100 -0.096 0.000 0.977 543 T CB 0.739 69.560 68.868 -0.079 0.000 0.996 543 T HN 0.167 nan 8.240 nan 0.000 0.448 544 W N 1.992 123.320 121.300 0.047 0.000 2.338 544 W HA 0.524 5.185 4.660 0.002 0.000 0.307 544 W C 0.287 176.709 176.519 -0.162 0.000 1.167 544 W CA -0.324 56.997 57.345 -0.040 0.000 1.208 544 W CB 1.112 30.530 29.460 -0.071 0.000 1.228 544 W HN 0.434 nan 8.180 nan 0.000 0.499 545 T N 3.959 118.522 114.554 0.015 0.000 2.861 545 T HA 0.406 4.756 4.350 0.000 0.000 0.287 545 T C -0.723 173.923 174.700 -0.090 0.000 1.003 545 T CA -0.759 61.321 62.100 -0.033 0.000 0.977 545 T CB 0.755 69.619 68.868 -0.007 0.000 0.996 545 T HN -0.076 nan 8.240 nan 0.000 0.448 546 F N 2.594 122.605 119.950 0.102 0.000 2.529 546 F HA 0.388 4.915 4.527 -0.001 0.000 0.365 546 F C 1.053 176.912 175.800 0.100 0.000 1.102 546 F CA -0.244 57.813 58.000 0.095 0.000 1.271 546 F CB 0.420 39.467 39.000 0.078 0.000 1.120 546 F HN 0.346 nan 8.300 nan 0.000 0.579 547 V N 0.229 120.333 119.914 0.317 0.000 3.352 547 V HA 0.894 5.014 4.120 0.000 0.000 0.299 547 V C 0.147 176.434 176.094 0.321 0.000 1.228 547 V CA -1.371 61.101 62.300 0.286 0.000 1.017 547 V CB 0.743 32.721 31.823 0.258 0.000 1.237 547 V HN 0.893 nan 8.190 nan 0.000 0.472 548 A N 2.122 125.167 122.820 0.374 0.000 2.511 548 A HA 0.542 4.862 4.320 0.000 0.000 0.242 548 A C -1.977 175.880 177.584 0.455 0.000 1.069 548 A CA -0.694 51.587 52.037 0.406 0.000 0.763 548 A CB -0.919 18.380 19.000 0.498 0.000 1.001 548 A HN 0.828 nan 8.150 nan 0.000 0.498 549 P HA 0.211 nan 4.420 nan 0.000 0.277 549 P C -0.185 176.939 177.300 -0.293 0.000 1.240 549 P CA -0.214 62.893 63.100 0.011 0.000 0.798 549 P CB 0.577 32.256 31.700 -0.035 0.000 0.979 550 M N 1.210 120.370 119.600 -0.732 0.000 2.232 550 M HA 0.111 4.591 4.480 0.000 0.000 0.321 550 M C 2.046 178.071 176.300 -0.458 0.000 1.101 550 M CA 0.242 54.934 55.300 -1.013 0.000 1.181 550 M CB 0.030 32.051 32.600 -0.964 0.000 1.432 550 M HN 0.366 nan 8.290 nan 0.000 0.457 551 K N 1.392 121.559 120.400 -0.389 0.000 2.057 551 K HA -0.049 4.271 4.320 0.000 0.000 0.206 551 K C 0.581 176.859 176.600 -0.538 0.000 1.050 551 K CA 1.451 57.481 56.287 -0.429 0.000 0.935 551 K CB -0.603 31.596 32.500 -0.502 0.000 0.715 551 K HN 0.715 nan 8.250 nan 0.000 0.439 552 H N 0.751 119.737 119.070 -0.140 0.000 2.551 552 H HA 0.248 4.805 4.556 0.001 0.000 0.321 552 H C -0.303 174.950 175.328 -0.124 0.000 1.028 552 H CA -0.945 55.040 56.048 -0.105 0.000 1.215 552 H CB 1.054 30.773 29.762 -0.072 0.000 1.414 552 H HN 0.529 nan 8.280 nan 0.000 0.480 553 R N 2.948 123.449 120.500 0.000 0.000 2.623 553 R HA 0.340 4.680 4.340 0.000 0.000 0.271 553 R C -0.298 175.997 176.300 -0.009 0.000 1.043 553 R CA -0.285 55.800 56.100 -0.026 0.000 1.083 553 R CB 0.700 30.986 30.300 -0.023 0.000 0.974 553 R HN 0.788 nan 8.270 nan 0.000 0.436 554 R N 0.190 120.685 120.500 -0.008 0.000 2.664 554 R HA 0.329 4.669 4.340 0.000 0.000 0.260 554 R C -1.709 174.617 176.300 0.043 0.000 1.062 554 R CA -0.869 55.237 56.100 0.010 0.000 0.902 554 R CB 1.402 31.715 30.300 0.021 0.000 1.258 554 R HN 0.891 nan 8.270 nan 0.000 0.465 555 S N 0.705 116.444 115.700 0.066 0.000 2.671 555 S HA 0.750 5.221 4.470 0.000 0.000 0.299 555 S C 0.423 175.079 174.600 0.093 0.000 1.116 555 S CA -0.364 57.889 58.200 0.089 0.000 0.912 555 S CB 1.940 65.204 63.200 0.107 0.000 1.130 555 S HN 1.847 nan 8.310 nan 0.000 0.501 556 A N 0.045 122.915 122.820 0.084 0.000 2.791 556 A HA -0.129 4.191 4.320 0.000 0.000 0.292 556 A C 0.201 177.856 177.584 0.117 0.000 1.487 556 A CA 1.042 53.130 52.037 0.086 0.000 0.760 556 A CB -2.784 16.250 19.000 0.056 0.000 1.031 556 A HN 1.601 nan 8.150 nan 0.000 0.503 557 L N -2.708 118.586 121.223 0.119 0.000 2.439 557 L HA 0.878 5.218 4.340 0.000 0.000 0.259 557 L C 0.711 177.671 176.870 0.150 0.000 1.129 557 L CA -0.270 54.650 54.840 0.133 0.000 0.803 557 L CB 0.962 43.093 42.059 0.120 0.000 1.161 557 L HN 0.580 nan 8.230 nan 0.000 0.462 558 G N 1.068 109.969 108.800 0.168 0.000 2.371 558 G HA2 0.632 4.592 3.960 0.000 0.000 0.326 558 G HA3 0.632 4.592 3.960 0.000 0.000 0.326 558 G C -1.250 173.774 174.900 0.206 0.000 1.127 558 G CA -0.589 44.622 45.100 0.186 0.000 0.885 558 G HN 0.751 nan 8.290 nan 0.000 0.477 559 I N 0.712 121.410 120.570 0.212 0.000 2.647 559 I HA 0.759 4.929 4.170 0.000 0.000 0.295 559 I C -0.366 175.891 176.117 0.233 0.000 1.078 559 I CA -0.423 61.018 61.300 0.234 0.000 1.048 559 I CB 2.587 40.722 38.000 0.225 0.000 1.239 559 I HN 0.632 nan 8.210 nan 0.000 0.421 560 T N 4.581 119.289 114.554 0.257 0.000 2.739 560 T HA 0.575 4.925 4.350 0.000 0.000 0.303 560 T C -1.835 173.022 174.700 0.263 0.000 1.389 560 T CA -0.359 61.884 62.100 0.238 0.000 1.001 560 T CB 1.644 70.647 68.868 0.224 0.000 1.436 560 T HN 0.256 nan 8.240 nan 0.000 0.500 561 V N 3.328 123.377 119.914 0.224 0.000 2.495 561 V HA 0.565 4.685 4.120 0.000 0.000 0.298 561 V C -0.756 175.486 176.094 0.247 0.000 1.031 561 V CA -0.688 61.743 62.300 0.218 0.000 0.871 561 V CB 1.573 33.464 31.823 0.114 0.000 0.988 561 V HN 0.866 nan 8.190 nan 0.000 0.432 562 H N 5.431 124.621 119.070 0.201 0.000 2.840 562 H HA 0.271 4.827 4.556 0.000 0.000 0.340 562 H C -0.414 175.000 175.328 0.144 0.000 1.004 562 H CA -0.377 55.737 56.048 0.111 0.000 1.288 562 H CB 1.685 31.412 29.762 -0.059 0.000 1.607 562 H HN 0.733 nan 8.280 nan 0.000 0.522 563 Q N 3.370 123.063 119.800 -0.178 0.000 2.439 563 Q HA -0.183 4.157 4.340 0.000 0.000 0.325 563 Q C 0.968 177.001 176.000 0.055 0.000 1.372 563 Q CA 1.309 57.070 55.803 -0.069 0.000 0.909 563 Q CB -1.952 26.750 28.738 -0.060 0.000 1.167 563 Q HN 1.166 nan 8.270 nan 0.000 0.418 564 G N -0.321 108.508 108.800 0.049 0.000 2.153 564 G HA2 -0.346 3.614 3.960 0.000 0.000 0.252 564 G HA3 -0.346 3.614 3.960 0.000 0.000 0.252 564 G C 0.119 174.972 174.900 -0.079 0.000 0.994 564 G CA 0.705 45.819 45.100 0.023 0.000 0.698 564 G HN 0.395 nan 8.290 nan 0.000 0.521 565 R N -0.972 119.524 120.500 -0.006 0.000 2.750 565 R HA 0.670 5.010 4.340 0.000 0.000 0.281 565 R C -0.066 176.211 176.300 -0.037 0.000 0.972 565 R CA -1.033 55.001 56.100 -0.111 0.000 0.912 565 R CB 1.635 31.852 30.300 -0.139 0.000 1.187 565 R HN 0.184 nan 8.270 nan 0.000 0.464 566 I N 2.475 122.933 120.570 -0.187 0.000 2.428 566 I HA 0.215 4.385 4.170 0.000 0.000 0.289 566 I C -0.794 175.270 176.117 -0.087 0.000 1.019 566 I CA -0.276 60.987 61.300 -0.062 0.000 1.351 566 I CB 0.580 38.486 38.000 -0.158 0.000 1.412 566 I HN 0.373 nan 8.210 nan 0.000 0.513 567 Y N 4.998 125.385 120.300 0.145 0.000 2.364 567 Y HA 0.494 5.043 4.550 -0.001 0.000 0.340 567 Y C -0.069 175.981 175.900 0.252 0.000 0.975 567 Y CA -0.984 57.240 58.100 0.206 0.000 1.089 567 Y CB 1.912 40.465 38.460 0.155 0.000 1.192 567 Y HN 0.259 nan 8.280 nan 0.000 0.454 568 V N 2.208 122.373 119.914 0.418 0.000 2.513 568 V HA 0.794 4.914 4.120 0.000 0.000 0.299 568 V C -1.115 175.132 176.094 0.255 0.000 1.035 568 V CA -1.008 61.477 62.300 0.309 0.000 0.889 568 V CB 1.593 33.559 31.823 0.238 0.000 0.988 568 V HN 0.553 nan 8.190 nan 0.000 0.440 569 L N 5.368 126.721 121.223 0.217 0.000 2.381 569 L HA 0.944 5.284 4.340 0.000 0.000 0.274 569 L C 0.823 177.786 176.870 0.155 0.000 0.988 569 L CA 0.995 55.951 54.840 0.193 0.000 0.824 569 L CB 1.258 43.449 42.059 0.220 0.000 1.263 569 L HN 1.391 nan 8.230 nan 0.000 0.410 570 G N 2.114 110.987 108.800 0.120 0.000 2.601 570 G HA2 0.312 4.273 3.960 0.000 0.000 0.261 570 G HA3 0.312 4.273 3.960 0.000 0.000 0.261 570 G C 0.220 175.193 174.900 0.122 0.000 1.289 570 G CA -0.025 45.144 45.100 0.114 0.000 0.920 570 G HN 1.739 nan 8.290 nan 0.000 0.571 571 G N -2.945 105.952 108.800 0.161 0.000 2.343 571 G HA2 0.539 4.499 3.960 0.000 0.000 0.562 571 G HA3 0.539 4.499 3.960 0.000 0.000 0.562 571 G C -1.000 174.002 174.900 0.170 0.000 1.269 571 G CA 0.298 45.492 45.100 0.155 0.000 1.011 571 G HN 2.349 nan 8.290 nan 0.000 0.498 572 Y N 1.221 121.472 120.300 -0.081 0.000 2.477 572 Y HA 0.601 5.147 4.550 -0.007 0.000 0.347 572 Y C 0.040 175.838 175.900 -0.169 0.000 0.981 572 Y CA -0.425 57.521 58.100 -0.256 0.000 1.033 572 Y CB 2.211 40.456 38.460 -0.360 0.000 1.245 572 Y HN 0.702 nan 8.280 nan 0.000 0.455 573 D N 1.536 121.518 120.400 -0.695 0.000 2.571 573 D HA 0.279 4.919 4.640 0.000 0.000 0.239 573 D C 1.269 177.186 176.300 -0.637 0.000 1.267 573 D CA 0.334 54.055 54.000 -0.466 0.000 0.823 573 D CB 0.279 40.962 40.800 -0.194 0.000 1.056 573 D HN 0.977 nan 8.370 nan 0.000 0.494 574 G N 0.435 108.389 108.800 -1.411 0.000 2.241 574 G HA2 -0.325 3.635 3.960 0.000 0.000 0.244 574 G HA3 -0.325 3.635 3.960 0.000 0.000 0.244 574 G C 0.916 175.190 174.900 -1.043 0.000 0.998 574 G CA 0.502 44.965 45.100 -1.062 0.000 0.621 574 G HN 0.500 nan 8.290 nan 0.000 0.519 575 H N -0.265 118.480 119.070 -0.542 0.000 3.436 575 H HA 0.230 4.791 4.556 0.008 0.000 0.244 575 H C 1.220 176.473 175.328 -0.126 0.000 1.009 575 H CA 1.578 57.494 56.048 -0.219 0.000 1.129 575 H CB 1.167 30.846 29.762 -0.138 0.000 1.473 575 H HN 0.780 nan 8.280 nan 0.000 0.510 576 T N -1.591 112.881 114.554 -0.137 0.000 2.843 576 T HA 0.514 4.864 4.350 0.000 0.000 0.302 576 T C -1.110 173.539 174.700 -0.084 0.000 1.232 576 T CA -0.773 61.348 62.100 0.034 0.000 1.009 576 T CB 1.882 70.782 68.868 0.052 0.000 1.254 576 T HN -0.129 nan 8.240 nan 0.000 0.504 577 F N 1.226 121.325 119.950 0.248 0.000 2.385 577 F HA 0.562 5.070 4.527 -0.032 0.000 0.360 577 F C -0.069 175.766 175.800 0.058 0.000 1.122 577 F CA -1.124 57.021 58.000 0.241 0.000 1.090 577 F CB 0.936 40.147 39.000 0.350 0.000 1.150 577 F HN 0.346 nan 8.300 nan 0.000 0.472 578 L N 3.968 125.281 121.223 0.151 0.000 2.380 578 L HA 0.141 4.481 4.340 0.000 0.000 0.273 578 L C 1.080 177.959 176.870 0.015 0.000 1.138 578 L CA 0.198 55.056 54.840 0.029 0.000 0.832 578 L CB 0.416 42.474 42.059 -0.001 0.000 1.124 578 L HN 0.566 nan 8.230 nan 0.000 0.454 579 D N -1.289 119.077 120.400 -0.057 0.000 2.360 579 D HA 0.002 4.642 4.640 0.000 0.000 0.210 579 D C 0.512 176.778 176.300 -0.056 0.000 1.047 579 D CA -0.023 53.927 54.000 -0.084 0.000 0.854 579 D CB -0.104 40.609 40.800 -0.146 0.000 0.936 579 D HN 0.412 nan 8.370 nan 0.000 0.514 580 S N 0.057 115.725 115.700 -0.053 0.000 2.549 580 S HA 0.349 4.819 4.470 0.000 0.000 0.283 580 S C 0.139 174.781 174.600 0.069 0.000 1.320 580 S CA -0.822 57.372 58.200 -0.011 0.000 1.058 580 S CB 1.515 64.677 63.200 -0.063 0.000 0.882 580 S HN 0.018 nan 8.310 nan 0.000 0.498 581 V N 3.553 123.530 119.914 0.106 0.000 2.378 581 V HA 0.409 4.529 4.120 0.000 0.000 0.288 581 V C 0.027 176.239 176.094 0.196 0.000 1.016 581 V CA -0.567 61.831 62.300 0.163 0.000 0.840 581 V CB 1.014 32.921 31.823 0.140 0.000 0.994 581 V HN 0.958 nan 8.190 nan 0.000 0.431 582 E N 2.482 122.830 120.200 0.248 0.000 2.202 582 E HA 0.538 4.888 4.350 0.000 0.000 0.272 582 E C -1.120 175.685 176.600 0.341 0.000 0.951 582 E CA -0.550 56.038 56.400 0.313 0.000 0.813 582 E CB 2.417 32.319 29.700 0.336 0.000 1.151 582 E HN 0.665 nan 8.360 nan 0.000 0.398 583 C N 3.285 122.700 119.300 0.193 0.000 2.369 583 C HA 0.418 4.878 4.460 0.000 0.000 0.322 583 C C -1.190 173.623 174.990 -0.295 0.000 1.258 583 C CA -0.579 58.276 59.018 -0.272 0.000 1.487 583 C CB -0.397 27.039 27.740 -0.506 0.000 2.165 583 C HN 0.791 nan 8.230 nan 0.000 0.483 584 Y N 4.950 124.722 120.300 -0.881 0.000 2.335 584 Y HA 0.458 5.009 4.550 0.001 0.000 0.339 584 Y C 0.007 175.485 175.900 -0.704 0.000 0.987 584 Y CA -0.058 57.289 58.100 -1.255 0.000 1.140 584 Y CB 0.570 37.808 38.460 -2.036 0.000 1.173 584 Y HN 0.751 nan 8.280 nan 0.000 0.486 585 D N 9.012 128.795 120.400 -1.029 0.000 2.373 585 D HA 0.252 4.893 4.640 0.000 0.000 0.227 585 D C -1.962 173.732 176.300 -1.010 0.000 1.091 585 D CA -2.602 50.945 54.000 -0.755 0.000 0.840 585 D CB 1.848 42.391 40.800 -0.428 0.000 1.060 585 D HN 0.359 nan 8.370 nan 0.000 0.502 586 P HA -0.052 nan 4.420 nan 0.000 0.223 586 P C 0.373 177.549 177.300 -0.206 0.000 1.151 586 P CA 0.524 63.340 63.100 -0.472 0.000 0.787 586 P CB 0.650 32.272 31.700 -0.130 0.000 0.788 587 D N -0.395 119.900 120.400 -0.175 0.000 2.269 587 D HA -0.063 4.577 4.640 0.000 0.000 0.208 587 D C 1.790 178.031 176.300 -0.098 0.000 0.963 587 D CA 1.613 55.564 54.000 -0.082 0.000 0.864 587 D CB -0.458 40.310 40.800 -0.054 0.000 0.936 587 D HN 0.316 nan 8.370 nan 0.000 0.505 588 T N -3.358 111.094 114.554 -0.170 0.000 2.985 588 T HA 0.079 4.429 4.350 0.000 0.000 0.254 588 T C 0.449 175.075 174.700 -0.124 0.000 1.021 588 T CA 0.207 62.231 62.100 -0.126 0.000 0.957 588 T CB 0.489 69.282 68.868 -0.124 0.000 1.047 588 T HN -0.129 nan 8.240 nan 0.000 0.511 589 D N 2.032 122.294 120.400 -0.229 0.000 2.689 589 D HA -0.149 4.491 4.640 0.000 0.000 0.237 589 D C -0.185 176.108 176.300 -0.012 0.000 1.148 589 D CA 1.333 55.274 54.000 -0.099 0.000 0.656 589 D CB -1.470 39.402 40.800 0.119 0.000 1.050 589 D HN 0.828 nan 8.370 nan 0.000 0.426 590 T N -2.707 111.711 114.554 -0.226 0.000 2.909 590 T HA 0.674 5.024 4.350 0.000 0.000 0.299 590 T C -0.282 174.355 174.700 -0.106 0.000 1.073 590 T CA -0.985 61.096 62.100 -0.030 0.000 0.999 590 T CB 0.953 69.809 68.868 -0.020 0.000 1.098 590 T HN 0.191 nan 8.240 nan 0.000 0.477 591 W N 1.722 123.091 121.300 0.114 0.000 2.512 591 W HA 0.661 5.323 4.660 0.003 0.000 0.335 591 W C 0.422 176.957 176.519 0.027 0.000 1.088 591 W CA -0.224 57.179 57.345 0.096 0.000 1.236 591 W CB 1.893 31.423 29.460 0.116 0.000 1.307 591 W HN 1.029 nan 8.180 nan 0.000 0.567 592 S N 0.197 116.051 115.700 0.256 0.000 2.564 592 S HA 0.409 4.879 4.470 0.000 0.000 0.274 592 S C -1.193 173.515 174.600 0.179 0.000 1.124 592 S CA -1.175 57.126 58.200 0.168 0.000 0.869 592 S CB 1.879 65.132 63.200 0.088 0.000 1.105 592 S HN 0.532 nan 8.310 nan 0.000 0.472 593 E N 1.067 121.360 120.200 0.155 0.000 2.105 593 E HA 0.369 4.719 4.350 0.000 0.000 0.285 593 E C 0.803 177.481 176.600 0.131 0.000 1.055 593 E CA -0.653 55.842 56.400 0.160 0.000 0.843 593 E CB 0.886 30.688 29.700 0.170 0.000 1.067 593 E HN 0.647 nan 8.360 nan 0.000 0.398 594 V N 1.053 121.049 119.914 0.136 0.000 3.307 594 V HA 0.254 4.374 4.120 0.000 0.000 0.253 594 V C 0.791 176.960 176.094 0.126 0.000 1.149 594 V CA 0.686 63.073 62.300 0.144 0.000 1.112 594 V CB 0.633 32.581 31.823 0.208 0.000 0.777 594 V HN 0.566 nan 8.190 nan 0.000 0.464 595 T N -0.277 114.322 114.554 0.075 0.000 2.677 595 T HA 0.520 4.870 4.350 0.000 0.000 0.305 595 T C -1.731 173.016 174.700 0.077 0.000 1.569 595 T CA -0.730 61.410 62.100 0.066 0.000 0.984 595 T CB 2.005 70.811 68.868 -0.103 0.000 1.629 595 T HN 0.458 nan 8.240 nan 0.000 0.494 596 R N 1.099 121.658 120.500 0.098 0.000 2.686 596 R HA 0.582 4.922 4.340 0.000 0.000 0.283 596 R C -0.120 176.095 176.300 -0.142 0.000 0.978 596 R CA -0.892 55.207 56.100 -0.002 0.000 0.897 596 R CB 1.958 32.227 30.300 -0.050 0.000 1.192 596 R HN 0.570 nan 8.270 nan 0.000 0.457 597 M N 0.852 120.287 119.600 -0.275 0.000 2.219 597 M HA -0.015 4.465 4.480 0.000 0.000 0.307 597 M C 1.691 177.601 176.300 -0.649 0.000 1.116 597 M CA 0.532 55.406 55.300 -0.710 0.000 1.181 597 M CB 0.645 32.981 32.600 -0.441 0.000 1.410 597 M HN 0.786 nan 8.290 nan 0.000 0.454 598 T N -2.623 111.452 114.554 -0.797 0.000 2.929 598 T HA -0.020 4.330 4.350 0.000 0.000 0.271 598 T C 0.514 174.977 174.700 -0.395 0.000 1.085 598 T CA 0.858 62.630 62.100 -0.546 0.000 1.125 598 T CB -0.382 68.160 68.868 -0.542 0.000 0.874 598 T HN 0.751 nan 8.240 nan 0.000 0.494 599 S N -1.034 114.439 115.700 -0.379 0.000 2.565 599 S HA 0.645 5.115 4.470 0.000 0.000 0.269 599 S C -0.138 174.285 174.600 -0.296 0.000 1.153 599 S CA -0.806 57.195 58.200 -0.331 0.000 0.835 599 S CB 1.176 64.188 63.200 -0.314 0.000 1.122 599 S HN 0.519 nan 8.310 nan 0.000 0.462 600 G N 0.858 109.440 108.800 -0.363 0.000 2.442 600 G HA2 0.554 4.514 3.960 0.000 0.000 0.249 600 G HA3 0.554 4.514 3.960 0.000 0.000 0.249 600 G C -0.163 174.652 174.900 -0.141 0.000 1.263 600 G CA -0.680 44.290 45.100 -0.216 0.000 0.846 600 G HN 1.034 nan 8.290 nan 0.000 0.555 601 R N -0.184 120.390 120.500 0.123 0.000 2.687 601 R HA 0.590 4.930 4.340 0.000 0.000 0.265 601 R C -0.799 175.724 176.300 0.372 0.000 1.048 601 R CA -0.794 55.460 56.100 0.258 0.000 0.884 601 R CB 0.815 31.209 30.300 0.157 0.000 1.258 601 R HN 0.693 nan 8.270 nan 0.000 0.469 602 S N -0.373 115.620 115.700 0.488 0.000 2.704 602 S HA 0.705 5.176 4.470 0.000 0.000 0.305 602 S C 0.800 175.547 174.600 0.245 0.000 1.107 602 S CA -0.136 58.276 58.200 0.353 0.000 0.993 602 S CB 1.599 65.019 63.200 0.367 0.000 1.110 602 S HN 1.674 nan 8.310 nan 0.000 0.534 603 G N -0.213 108.689 108.800 0.170 0.000 2.221 603 G HA2 -0.189 3.772 3.960 0.000 0.000 0.265 603 G HA3 -0.189 3.772 3.960 0.000 0.000 0.265 603 G C 0.122 175.102 174.900 0.134 0.000 1.041 603 G CA 0.085 45.260 45.100 0.125 0.000 0.807 603 G HN 1.944 nan 8.290 nan 0.000 0.502 604 V N -1.481 118.525 119.914 0.153 0.000 2.881 604 V HA 0.849 4.969 4.120 0.000 0.000 0.303 604 V C 0.994 177.183 176.094 0.159 0.000 1.070 604 V CA -0.024 62.370 62.300 0.157 0.000 1.074 604 V CB 1.691 33.619 31.823 0.175 0.000 1.012 604 V HN 1.291 nan 8.190 nan 0.000 0.482 605 G N 1.445 110.344 108.800 0.165 0.000 2.348 605 G HA2 0.587 4.547 3.960 0.000 0.000 0.312 605 G HA3 0.587 4.547 3.960 0.000 0.000 0.312 605 G C -0.959 174.070 174.900 0.216 0.000 1.126 605 G CA -0.358 44.853 45.100 0.184 0.000 0.865 605 G HN 1.447 nan 8.290 nan 0.000 0.474 606 V N 1.156 121.203 119.914 0.222 0.000 2.888 606 V HA 0.926 5.046 4.120 0.000 0.000 0.309 606 V C -0.551 175.685 176.094 0.238 0.000 1.114 606 V CA 0.131 62.574 62.300 0.239 0.000 0.940 606 V CB 1.686 33.647 31.823 0.230 0.000 1.021 606 V HN 1.671 nan 8.190 nan 0.000 0.426 607 A N 4.476 127.452 122.820 0.260 0.000 2.586 607 A HA 0.889 5.210 4.320 0.000 0.000 0.290 607 A C -1.862 175.895 177.584 0.289 0.000 1.086 607 A CA -0.461 51.723 52.037 0.246 0.000 0.665 607 A CB 1.993 21.127 19.000 0.223 0.000 1.279 607 A HN 1.302 nan 8.150 nan 0.000 0.423 608 V N 0.466 120.530 119.914 0.251 0.000 2.540 608 V HA 0.865 4.985 4.120 0.000 0.000 0.302 608 V C 0.118 176.352 176.094 0.233 0.000 1.035 608 V CA 0.146 62.606 62.300 0.267 0.000 0.873 608 V CB 1.582 33.530 31.823 0.208 0.000 0.992 608 V HN 1.280 nan 8.190 nan 0.000 0.428 609 T N 0.000 114.732 114.554 0.297 0.000 3.816 609 T HA 0.000 4.350 4.350 0.000 0.000 0.228 609 T CA 0.000 62.217 62.100 0.195 0.000 1.349 609 T CB 0.000 68.928 68.868 0.100 0.000 0.612 609 T HN 0.000 nan 8.240 nan 0.000 0.658