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 2ql7_1_C DATA FIRST_RESID 357 DATA SEQUENCE TYQYNMNFEK LGKCIIINNK NFDKVTGMGV RNGTDKDAEA LFKCFRSLGF DATA SEQUENCE DVIVYNDCSC AKMQDLLKKA SEEDHTNAAC FACILLSHGE ENVIYGKDGV DATA SEQUENCE TPIKDLTAHF RGDRCKTLLE KPKLFFIQAC RGTELDDGIQ 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 357 T HA 0.000 nan 4.350 nan 0.000 0.228 357 T C 0.000 174.337 174.700 -0.604 0.000 1.109 357 T CA 0.000 61.824 62.100 -0.460 0.000 1.349 357 T CB 0.000 68.723 68.868 -0.241 0.000 0.612 358 Y N 1.152 121.425 120.300 -0.044 0.000 2.444 358 Y HA 0.584 5.134 4.550 0.001 0.000 0.249 358 Y C 0.987 176.828 175.900 -0.098 0.000 1.134 358 Y CA -0.553 57.506 58.100 -0.068 0.000 1.261 358 Y CB 0.424 38.858 38.460 -0.043 0.000 1.143 358 Y HN 0.353 nan 8.280 nan 0.000 0.523 359 Q N -0.814 118.998 119.800 0.020 0.000 2.306 359 Q HA 0.342 4.683 4.340 0.001 0.000 0.265 359 Q C -1.312 174.682 176.000 -0.010 0.000 1.022 359 Q CA -0.833 54.979 55.803 0.014 0.000 0.853 359 Q CB 1.264 30.047 28.738 0.074 0.000 1.327 359 Q HN 0.124 nan 8.270 nan 0.000 0.449 360 Y N 1.130 121.477 120.300 0.079 0.000 2.497 360 Y HA 0.008 4.558 4.550 0.001 0.000 0.334 360 Y C 0.580 176.543 175.900 0.107 0.000 1.199 360 Y CA 0.133 58.285 58.100 0.088 0.000 1.425 360 Y CB 0.384 38.894 38.460 0.083 0.000 1.291 360 Y HN 0.565 nan 8.280 nan 0.000 0.562 361 N N 3.209 122.106 118.700 0.329 0.000 2.431 361 N HA 0.030 4.770 4.740 0.001 0.000 0.265 361 N C -0.083 175.663 175.510 0.393 0.000 1.184 361 N CA 0.124 53.344 53.050 0.283 0.000 0.943 361 N CB 0.385 39.026 38.487 0.257 0.000 1.080 361 N HN 0.491 nan 8.380 nan 0.000 0.477 362 M N 1.550 121.313 119.600 0.272 0.000 2.404 362 M HA 0.119 4.600 4.480 0.001 0.000 0.271 362 M C 0.213 176.675 176.300 0.270 0.000 1.128 362 M CA -0.075 55.393 55.300 0.281 0.000 0.982 362 M CB -1.271 31.415 32.600 0.143 0.000 1.445 362 M HN 0.455 nan 8.290 nan 0.000 0.495 363 N N 1.280 120.062 118.700 0.136 0.000 2.968 363 N HA 0.242 4.983 4.740 0.001 0.000 0.271 363 N C -1.628 173.720 175.510 -0.270 0.000 1.174 363 N CA 0.210 53.227 53.050 -0.055 0.000 1.096 363 N CB -0.135 38.272 38.487 -0.134 0.000 1.403 363 N HN -0.079 nan 8.380 nan 0.000 0.522 364 F N -0.737 119.220 119.950 0.012 0.000 2.603 364 F HA 0.317 4.845 4.527 0.001 0.000 0.317 364 F C 1.609 177.414 175.800 0.009 0.000 1.066 364 F CA -0.992 57.018 58.000 0.018 0.000 0.941 364 F CB 1.359 40.376 39.000 0.028 0.000 1.291 364 F HN 0.168 nan 8.300 nan 0.000 0.472 365 E N 0.916 121.237 120.200 0.203 0.000 2.147 365 E HA -0.200 4.151 4.350 0.001 0.000 0.199 365 E C -0.228 176.434 176.600 0.103 0.000 1.005 365 E CA 1.450 57.919 56.400 0.115 0.000 0.810 365 E CB 0.211 29.973 29.700 0.103 0.000 0.736 365 E HN 0.578 nan 8.360 nan 0.000 0.460 366 K N -1.437 119.041 120.400 0.130 0.000 2.508 366 K HA 0.173 4.493 4.320 0.001 0.000 0.260 366 K C 0.390 177.009 176.600 0.032 0.000 0.949 366 K CA -0.666 55.661 56.287 0.067 0.000 0.834 366 K CB 1.194 33.732 32.500 0.062 0.000 1.365 366 K HN -0.093 nan 8.250 nan 0.000 0.437 367 L N 0.813 121.995 121.223 -0.069 0.000 2.046 367 L HA 0.099 4.439 4.340 0.001 0.000 0.208 367 L C 0.621 177.392 176.870 -0.166 0.000 1.077 367 L CA 2.834 57.546 54.840 -0.212 0.000 0.747 367 L CB -0.542 41.224 42.059 -0.488 0.000 0.896 367 L HN 1.138 nan 8.230 nan 0.000 0.432 368 G N -1.432 107.355 108.800 -0.022 0.000 2.369 368 G HA2 0.127 4.088 3.960 0.001 0.000 0.295 368 G HA3 0.127 4.088 3.960 0.001 0.000 0.295 368 G C -1.606 173.528 174.900 0.391 0.000 1.298 368 G CA -0.359 44.864 45.100 0.205 0.000 0.940 368 G HN 0.292 nan 8.290 nan 0.000 0.536 369 K N -1.220 119.444 120.400 0.439 0.000 2.156 369 K HA 0.665 4.985 4.320 0.001 0.000 0.271 369 K C -0.519 176.154 176.600 0.121 0.000 0.995 369 K CA -0.465 56.040 56.287 0.364 0.000 0.890 369 K CB 1.450 34.228 32.500 0.463 0.000 1.073 369 K HN 1.147 nan 8.250 nan 0.000 0.454 370 C N 7.131 126.421 119.300 -0.017 0.000 2.321 370 C HA 0.567 5.028 4.460 0.001 0.000 0.323 370 C C -0.701 174.134 174.990 -0.258 0.000 1.191 370 C CA -0.860 57.911 59.018 -0.411 0.000 1.455 370 C CB -1.090 26.321 27.740 -0.548 0.000 2.083 370 C HN 0.892 nan 8.230 nan 0.000 0.442 371 I N 7.102 127.489 120.570 -0.306 0.000 2.315 371 I HA 0.406 4.577 4.170 0.001 0.000 0.291 371 I C -0.091 175.950 176.117 -0.127 0.000 1.006 371 I CA -0.054 61.206 61.300 -0.066 0.000 1.265 371 I CB 1.042 39.087 38.000 0.076 0.000 1.387 371 I HN 0.526 nan 8.210 nan 0.000 0.475 372 I N 7.573 128.131 120.570 -0.019 0.000 2.378 372 I HA 0.394 4.565 4.170 0.001 0.000 0.291 372 I C -0.328 175.837 176.117 0.081 0.000 0.992 372 I CA -0.501 60.772 61.300 -0.046 0.000 1.154 372 I CB 1.698 39.645 38.000 -0.088 0.000 1.315 372 I HN 0.396 nan 8.210 nan 0.000 0.448 373 I N 5.793 126.391 120.570 0.045 0.000 2.359 373 I HA 0.194 4.365 4.170 0.001 0.000 0.284 373 I C -0.247 175.899 176.117 0.048 0.000 1.018 373 I CA -0.355 60.989 61.300 0.073 0.000 1.173 373 I CB 1.073 39.102 38.000 0.047 0.000 1.326 373 I HN 0.504 nan 8.210 nan 0.000 0.462 374 N N 6.127 124.853 118.700 0.043 0.000 2.699 374 N HA 0.202 4.942 4.740 0.001 0.000 0.232 374 N C -0.966 174.541 175.510 -0.004 0.000 1.027 374 N CA -0.398 52.662 53.050 0.018 0.000 0.920 374 N CB 0.387 38.875 38.487 0.002 0.000 1.148 374 N HN 0.331 nan 8.380 nan 0.000 0.509 375 N N 2.564 121.267 118.700 0.005 0.000 2.462 375 N HA 0.115 4.856 4.740 0.001 0.000 0.242 375 N C 0.523 175.993 175.510 -0.068 0.000 1.010 375 N CA -0.111 52.885 53.050 -0.091 0.000 0.939 375 N CB 1.758 40.225 38.487 -0.033 0.000 1.127 375 N HN 0.603 nan 8.380 nan 0.000 0.509 376 K N 1.673 121.979 120.400 -0.157 0.000 2.306 376 K HA 0.197 4.518 4.320 0.001 0.000 0.200 376 K C -0.305 176.286 176.600 -0.015 0.000 1.083 376 K CA 0.361 56.638 56.287 -0.017 0.000 0.959 376 K CB 0.444 32.934 32.500 -0.016 0.000 0.994 376 K HN 0.360 nan 8.250 nan 0.000 0.492 377 N N 0.516 119.058 118.700 -0.264 0.000 2.399 377 N HA 0.258 4.998 4.740 0.001 0.000 0.295 377 N C -1.276 173.951 175.510 -0.472 0.000 1.048 377 N CA -0.224 52.731 53.050 -0.158 0.000 0.886 377 N CB 1.313 39.753 38.487 -0.077 0.000 1.185 377 N HN -0.084 nan 8.380 nan 0.000 0.487 378 F N -0.257 119.726 119.950 0.055 0.000 2.577 378 F HA 0.283 4.811 4.527 0.002 0.000 0.318 378 F C 0.476 176.302 175.800 0.042 0.000 1.065 378 F CA -1.047 56.990 58.000 0.062 0.000 0.929 378 F CB 1.006 40.047 39.000 0.069 0.000 1.237 378 F HN 0.165 nan 8.300 nan 0.000 0.468 379 D N 1.617 122.139 120.400 0.204 0.000 2.443 379 D HA -0.009 4.631 4.640 0.001 0.000 0.239 379 D C 1.198 177.571 176.300 0.120 0.000 1.136 379 D CA 0.120 54.196 54.000 0.127 0.000 0.879 379 D CB 0.951 41.813 40.800 0.104 0.000 1.195 379 D HN 0.577 nan 8.370 nan 0.000 0.443 380 K N 1.726 122.173 120.400 0.079 0.000 2.059 380 K HA -0.208 4.113 4.320 0.001 0.000 0.212 380 K C 1.730 178.359 176.600 0.047 0.000 1.050 380 K CA 1.725 58.045 56.287 0.055 0.000 0.927 380 K CB -0.160 32.363 32.500 0.038 0.000 0.714 380 K HN 0.415 nan 8.250 nan 0.000 0.447 381 V N -0.317 119.629 119.914 0.054 0.000 2.794 381 V HA -0.198 3.923 4.120 0.001 0.000 0.260 381 V C 2.144 178.274 176.094 0.060 0.000 1.103 381 V CA 2.266 64.596 62.300 0.049 0.000 1.125 381 V CB -1.640 30.212 31.823 0.050 0.000 0.702 381 V HN 0.532 nan 8.190 nan 0.000 0.494 382 T N -3.084 111.521 114.554 0.085 0.000 3.088 382 T HA 0.338 4.689 4.350 0.001 0.000 0.259 382 T C 1.822 176.533 174.700 0.018 0.000 1.122 382 T CA 1.026 63.196 62.100 0.115 0.000 1.095 382 T CB 0.060 69.055 68.868 0.212 0.000 0.930 382 T HN 1.590 nan 8.240 nan 0.000 0.508 383 G N 1.370 110.155 108.800 -0.025 0.000 2.184 383 G HA2 -0.229 3.732 3.960 0.001 0.000 0.264 383 G HA3 -0.229 3.732 3.960 0.001 0.000 0.264 383 G C 0.086 174.860 174.900 -0.210 0.000 0.975 383 G CA 0.416 45.465 45.100 -0.085 0.000 0.642 383 G HN 0.493 nan 8.290 nan 0.000 0.536 384 M N 0.857 120.271 119.600 -0.311 0.000 2.274 384 M HA 0.585 5.065 4.480 0.001 0.000 0.344 384 M C 1.051 177.188 176.300 -0.271 0.000 1.161 384 M CA -0.374 54.556 55.300 -0.616 0.000 1.126 384 M CB 0.770 32.677 32.600 -1.155 0.000 1.522 384 M HN 0.278 nan 8.290 nan 0.000 0.461 385 G N 1.126 109.807 108.800 -0.199 0.000 2.552 385 G HA2 0.572 4.533 3.960 0.001 0.000 0.318 385 G HA3 0.572 4.533 3.960 0.001 0.000 0.318 385 G C -0.771 174.261 174.900 0.219 0.000 1.240 385 G CA -0.679 44.446 45.100 0.041 0.000 1.002 385 G HN 0.518 nan 8.290 nan 0.000 0.493 386 V N 0.438 120.461 119.914 0.180 0.000 2.599 386 V HA 0.070 4.191 4.120 0.001 0.000 0.300 386 V C 0.769 176.951 176.094 0.148 0.000 1.034 386 V CA 0.349 62.765 62.300 0.192 0.000 1.115 386 V CB 0.681 32.568 31.823 0.108 0.000 0.934 386 V HN 0.608 nan 8.190 nan 0.000 0.485 387 R N 3.896 124.484 120.500 0.147 0.000 3.570 387 R HA 0.215 4.556 4.340 0.001 0.000 0.233 387 R C -0.128 176.188 176.300 0.028 0.000 1.492 387 R CA -0.412 55.708 56.100 0.033 0.000 1.504 387 R CB -0.284 30.001 30.300 -0.026 0.000 1.314 387 R HN 0.653 nan 8.270 nan 0.000 0.687 388 N N 0.875 119.592 118.700 0.029 0.000 2.412 388 N HA -0.032 4.708 4.740 0.001 0.000 0.258 388 N C 1.264 176.781 175.510 0.010 0.000 1.236 388 N CA 1.371 54.434 53.050 0.021 0.000 0.882 388 N CB 1.306 39.805 38.487 0.020 0.000 1.066 388 N HN 0.760 nan 8.380 nan 0.000 0.465 389 G N 0.949 109.755 108.800 0.010 0.000 2.238 389 G HA2 -0.312 3.648 3.960 0.001 0.000 0.217 389 G HA3 -0.312 3.648 3.960 0.001 0.000 0.217 389 G C 1.038 175.943 174.900 0.007 0.000 0.996 389 G CA 0.480 45.584 45.100 0.008 0.000 0.632 389 G HN 0.573 nan 8.290 nan 0.000 0.503 390 T N 0.446 115.004 114.554 0.007 0.000 2.833 390 T HA -0.027 4.324 4.350 0.001 0.000 0.269 390 T C 1.968 176.674 174.700 0.010 0.000 1.054 390 T CA 2.182 64.286 62.100 0.008 0.000 1.135 390 T CB -0.334 68.541 68.868 0.012 0.000 0.869 390 T HN 0.366 nan 8.240 nan 0.000 0.466 391 D N 0.664 121.070 120.400 0.010 0.000 2.144 391 D HA -0.056 4.584 4.640 0.001 0.000 0.200 391 D C 2.117 178.430 176.300 0.022 0.000 0.978 391 D CA 0.995 55.002 54.000 0.012 0.000 0.833 391 D CB -0.235 40.569 40.800 0.008 0.000 0.961 391 D HN 0.379 nan 8.370 nan 0.000 0.470 392 K N 0.999 121.410 120.400 0.019 0.000 2.057 392 K HA -0.140 4.181 4.320 0.001 0.000 0.207 392 K C 1.411 178.026 176.600 0.025 0.000 1.049 392 K CA 1.316 57.616 56.287 0.022 0.000 0.931 392 K CB 0.029 32.538 32.500 0.015 0.000 0.714 392 K HN -0.100 nan 8.250 nan 0.000 0.440 393 D N 0.020 120.431 120.400 0.019 0.000 2.097 393 D HA -0.104 4.536 4.640 0.001 0.000 0.197 393 D C 1.825 178.140 176.300 0.023 0.000 0.984 393 D CA 1.561 55.570 54.000 0.016 0.000 0.826 393 D CB -0.450 40.355 40.800 0.009 0.000 0.973 393 D HN 0.330 nan 8.370 nan 0.000 0.460 394 A N 0.858 123.694 122.820 0.027 0.000 1.908 394 A HA -0.246 4.075 4.320 0.001 0.000 0.218 394 A C 2.155 179.808 177.584 0.114 0.000 1.181 394 A CA 2.123 54.185 52.037 0.040 0.000 0.627 394 A CB -0.633 18.379 19.000 0.020 0.000 0.818 394 A HN 0.200 nan 8.150 nan 0.000 0.445 395 E N 0.059 120.331 120.200 0.121 0.000 2.031 395 E HA -0.090 4.260 4.350 0.001 0.000 0.193 395 E C 2.063 178.746 176.600 0.139 0.000 0.994 395 E CA 1.749 58.273 56.400 0.207 0.000 0.800 395 E CB -0.462 29.315 29.700 0.128 0.000 0.752 395 E HN 0.478 nan 8.360 nan 0.000 0.447 396 A N 0.307 123.161 122.820 0.056 0.000 1.902 396 A HA -0.129 4.191 4.320 0.001 0.000 0.217 396 A C 2.318 179.904 177.584 0.004 0.000 1.181 396 A CA 1.428 53.467 52.037 0.003 0.000 0.623 396 A CB -0.760 18.243 19.000 0.004 0.000 0.818 396 A HN 0.341 nan 8.150 nan 0.000 0.443 397 L N -1.496 119.753 121.223 0.043 0.000 2.017 397 L HA -0.164 4.177 4.340 0.001 0.000 0.208 397 L C 2.539 179.483 176.870 0.123 0.000 1.073 397 L CA 1.814 56.693 54.840 0.065 0.000 0.745 397 L CB -0.609 41.425 42.059 -0.042 0.000 0.894 397 L HN 0.612 nan 8.230 nan 0.000 0.432 398 F N 0.988 120.936 119.950 -0.004 0.000 2.102 398 F HA -0.214 4.314 4.527 0.000 0.000 0.298 398 F C 2.359 178.193 175.800 0.056 0.000 1.105 398 F CA 1.575 59.579 58.000 0.007 0.000 1.239 398 F CB -0.518 38.468 39.000 -0.023 0.000 0.991 398 F HN -0.184 nan 8.300 nan 0.000 0.474 399 K N -0.025 119.830 120.400 -0.909 0.000 2.032 399 K HA -0.212 4.109 4.320 0.001 0.000 0.209 399 K C 2.458 178.853 176.600 -0.341 0.000 1.048 399 K CA 1.690 57.476 56.287 -0.835 0.000 0.927 399 K CB -0.969 31.229 32.500 -0.504 0.000 0.712 399 K HN 0.497 nan 8.250 nan 0.000 0.441 400 C N 0.113 119.315 119.300 -0.164 0.000 2.418 400 C HA -0.135 4.326 4.460 0.001 0.000 0.280 400 C C 2.284 177.232 174.990 -0.071 0.000 1.223 400 C CA 0.790 59.753 59.018 -0.093 0.000 1.736 400 C CB -0.991 26.728 27.740 -0.035 0.000 2.056 400 C HN 0.427 nan 8.230 nan 0.000 0.459 401 F N 0.928 120.816 119.950 -0.103 0.000 2.408 401 F HA -0.003 4.524 4.527 0.000 0.000 0.300 401 F C 2.525 178.398 175.800 0.123 0.000 1.090 401 F CA 1.592 59.599 58.000 0.011 0.000 1.427 401 F CB -0.596 38.310 39.000 -0.158 0.000 1.070 401 F HN 0.295 nan 8.300 nan 0.000 0.549 402 R N -0.415 120.176 120.500 0.152 0.000 2.073 402 R HA -0.096 4.244 4.340 0.001 0.000 0.229 402 R C 2.318 178.641 176.300 0.037 0.000 1.120 402 R CA 1.445 57.612 56.100 0.112 0.000 0.967 402 R CB -0.364 29.943 30.300 0.012 0.000 0.862 402 R HN 0.058 nan 8.270 nan 0.000 0.436 403 S N 0.901 116.579 115.700 -0.036 0.000 2.399 403 S HA -0.068 4.403 4.470 0.001 0.000 0.231 403 S C 1.727 176.294 174.600 -0.055 0.000 1.022 403 S CA 0.967 59.132 58.200 -0.058 0.000 0.983 403 S CB -0.089 63.057 63.200 -0.091 0.000 0.803 403 S HN 0.309 nan 8.310 nan 0.000 0.480 404 L N -0.025 121.169 121.223 -0.048 0.000 2.291 404 L HA 0.087 4.428 4.340 0.001 0.000 0.214 404 L C 1.763 178.562 176.870 -0.118 0.000 1.120 404 L CA 0.783 55.572 54.840 -0.085 0.000 0.799 404 L CB -0.324 41.689 42.059 -0.077 0.000 0.925 404 L HN 0.541 nan 8.230 nan 0.000 0.446 405 G N -1.380 107.394 108.800 -0.044 0.000 2.159 405 G HA2 -0.216 3.744 3.960 0.001 0.000 0.170 405 G HA3 -0.216 3.744 3.960 0.001 0.000 0.170 405 G C -0.000 174.854 174.900 -0.077 0.000 1.007 405 G CA -0.728 44.324 45.100 -0.080 0.000 0.672 405 G HN 0.062 nan 8.290 nan 0.000 0.507 406 F N 1.495 121.478 119.950 0.054 0.000 2.380 406 F HA 0.455 4.983 4.527 0.001 0.000 0.325 406 F C 0.598 176.453 175.800 0.092 0.000 1.136 406 F CA -0.428 57.624 58.000 0.087 0.000 1.171 406 F CB 0.796 39.883 39.000 0.146 0.000 1.230 406 F HN -0.082 nan 8.300 nan 0.000 0.554 407 D N 2.281 122.872 120.400 0.319 0.000 2.441 407 D HA 0.159 4.800 4.640 0.001 0.000 0.221 407 D C -0.469 175.948 176.300 0.195 0.000 1.156 407 D CA 0.093 54.218 54.000 0.209 0.000 0.896 407 D CB 1.246 42.147 40.800 0.168 0.000 1.028 407 D HN 0.246 nan 8.370 nan 0.000 0.509 408 V N 2.906 122.931 119.914 0.185 0.000 2.567 408 V HA 0.502 4.623 4.120 0.001 0.000 0.289 408 V C -0.385 175.733 176.094 0.041 0.000 1.049 408 V CA -0.356 62.013 62.300 0.115 0.000 0.969 408 V CB 1.013 32.938 31.823 0.170 0.000 0.995 408 V HN 0.292 nan 8.190 nan 0.000 0.471 409 I N 6.129 126.701 120.570 0.003 0.000 2.466 409 I HA 0.483 4.654 4.170 0.001 0.000 0.289 409 I C -0.828 175.225 176.117 -0.107 0.000 1.026 409 I CA -0.909 60.342 61.300 -0.080 0.000 1.078 409 I CB 2.133 40.131 38.000 -0.003 0.000 1.249 409 I HN 0.374 nan 8.210 nan 0.000 0.429 410 V N 6.316 126.083 119.914 -0.245 0.000 2.384 410 V HA 0.393 4.514 4.120 0.001 0.000 0.287 410 V C -0.853 175.087 176.094 -0.256 0.000 1.020 410 V CA -0.645 61.554 62.300 -0.169 0.000 0.850 410 V CB 1.036 32.746 31.823 -0.188 0.000 0.987 410 V HN 0.412 nan 8.190 nan 0.000 0.436 411 Y N 2.928 123.192 120.300 -0.059 0.000 2.420 411 Y HA 0.552 5.102 4.550 0.001 0.000 0.334 411 Y C 0.573 176.443 175.900 -0.050 0.000 1.094 411 Y CA -0.813 57.260 58.100 -0.045 0.000 1.126 411 Y CB 1.623 40.071 38.460 -0.021 0.000 1.217 411 Y HN 0.547 nan 8.280 nan 0.000 0.462 412 N N 1.975 120.727 118.700 0.086 0.000 2.238 412 N HA 0.161 4.902 4.740 0.001 0.000 0.302 412 N C -1.711 173.792 175.510 -0.013 0.000 1.072 412 N CA -0.654 52.404 53.050 0.013 0.000 0.792 412 N CB 1.838 40.309 38.487 -0.027 0.000 1.425 412 N HN 0.663 nan 8.380 nan 0.000 0.478 413 D N 0.494 120.851 120.400 -0.073 0.000 2.890 413 D HA -0.152 4.488 4.640 0.001 0.000 0.226 413 D C -0.421 175.828 176.300 -0.084 0.000 1.207 413 D CA 0.790 54.703 54.000 -0.144 0.000 0.764 413 D CB -1.263 39.450 40.800 -0.145 0.000 0.948 413 D HN 0.382 nan 8.370 nan 0.000 0.404 414 C N 1.186 120.455 119.300 -0.051 0.000 2.405 414 C HA 0.590 5.050 4.460 0.001 0.000 0.365 414 C C 1.391 176.377 174.990 -0.007 0.000 1.233 414 C CA -0.714 58.298 59.018 -0.010 0.000 2.230 414 C CB 1.143 28.888 27.740 0.008 0.000 2.443 414 C HN 0.579 nan 8.230 nan 0.000 0.556 415 S N 1.055 116.759 115.700 0.007 0.000 2.645 415 S HA 0.161 4.632 4.470 0.001 0.000 0.266 415 S C 0.940 175.561 174.600 0.035 0.000 1.258 415 S CA -0.565 57.651 58.200 0.026 0.000 0.990 415 S CB 0.240 63.453 63.200 0.022 0.000 0.967 415 S HN 0.811 nan 8.310 nan 0.000 0.556 416 C N 0.652 119.979 119.300 0.046 0.000 2.429 416 C HA -0.007 4.453 4.460 0.001 0.000 0.277 416 C C 3.177 178.184 174.990 0.028 0.000 1.262 416 C CA 1.098 60.141 59.018 0.041 0.000 1.733 416 C CB -2.106 25.654 27.740 0.032 0.000 2.010 416 C HN 0.987 nan 8.230 nan 0.000 0.483 417 A N 0.696 123.528 122.820 0.021 0.000 1.877 417 A HA -0.222 4.099 4.320 0.001 0.000 0.216 417 A C 2.078 179.663 177.584 0.002 0.000 1.186 417 A CA 2.309 54.354 52.037 0.013 0.000 0.620 417 A CB -0.545 18.461 19.000 0.010 0.000 0.822 417 A HN 0.518 nan 8.150 nan 0.000 0.443 418 K N -0.167 120.233 120.400 0.000 0.000 2.063 418 K HA -0.076 4.244 4.320 0.001 0.000 0.208 418 K C 1.941 178.515 176.600 -0.045 0.000 1.048 418 K CA 2.071 58.349 56.287 -0.016 0.000 0.928 418 K CB -0.465 32.033 32.500 -0.003 0.000 0.713 418 K HN 0.531 nan 8.250 nan 0.000 0.442 419 M N 0.098 119.685 119.600 -0.022 0.000 2.086 419 M HA -0.192 4.289 4.480 0.001 0.000 0.261 419 M C 2.193 178.496 176.300 0.005 0.000 1.067 419 M CA 1.512 56.800 55.300 -0.020 0.000 1.116 419 M CB -0.342 32.274 32.600 0.027 0.000 1.348 419 M HN 0.131 nan 8.290 nan 0.000 0.407 420 Q N 0.308 120.127 119.800 0.031 0.000 2.050 420 Q HA -0.206 4.134 4.340 0.001 0.000 0.202 420 Q C 1.625 177.585 176.000 -0.065 0.000 0.980 420 Q CA 1.904 57.747 55.803 0.066 0.000 0.840 420 Q CB -0.663 28.130 28.738 0.093 0.000 0.898 420 Q HN 0.546 nan 8.270 nan 0.000 0.424 421 D N 0.553 120.913 120.400 -0.067 0.000 2.097 421 D HA -0.148 4.493 4.640 0.001 0.000 0.195 421 D C 2.054 178.278 176.300 -0.127 0.000 0.989 421 D CA 0.859 54.798 54.000 -0.102 0.000 0.827 421 D CB -0.187 40.579 40.800 -0.057 0.000 0.966 421 D HN 0.172 nan 8.370 nan 0.000 0.456 422 L N -0.108 121.042 121.223 -0.121 0.000 2.013 422 L HA -0.187 4.153 4.340 0.001 0.000 0.212 422 L C 2.168 178.979 176.870 -0.099 0.000 1.073 422 L CA 1.304 56.048 54.840 -0.161 0.000 0.753 422 L CB -0.199 41.656 42.059 -0.341 0.000 0.890 422 L HN 0.199 nan 8.230 nan 0.000 0.432 423 L N -0.323 120.866 121.223 -0.056 0.000 2.179 423 L HA -0.179 4.161 4.340 0.001 0.000 0.208 423 L C 2.650 179.385 176.870 -0.225 0.000 1.096 423 L CA 1.064 55.957 54.840 0.087 0.000 0.779 423 L CB -0.440 41.818 42.059 0.331 0.000 0.922 423 L HN 0.286 nan 8.230 nan 0.000 0.443 424 K N 0.836 120.915 120.400 -0.534 0.000 2.026 424 K HA -0.210 4.110 4.320 0.001 0.000 0.208 424 K C 2.092 178.477 176.600 -0.358 0.000 1.048 424 K CA 1.511 57.368 56.287 -0.717 0.000 0.929 424 K CB 0.093 32.223 32.500 -0.616 0.000 0.713 424 K HN 0.145 nan 8.250 nan 0.000 0.439 425 K N -0.210 120.064 120.400 -0.211 0.000 2.148 425 K HA -0.065 4.256 4.320 0.001 0.000 0.204 425 K C 2.051 178.609 176.600 -0.071 0.000 1.050 425 K CA 1.028 57.246 56.287 -0.115 0.000 0.942 425 K CB -0.039 32.425 32.500 -0.060 0.000 0.724 425 K HN 0.213 nan 8.250 nan 0.000 0.446 426 A N 1.267 124.068 122.820 -0.032 0.000 1.930 426 A HA -0.147 4.173 4.320 0.001 0.000 0.217 426 A C 2.112 179.717 177.584 0.035 0.000 1.175 426 A CA 1.924 54.016 52.037 0.091 0.000 0.627 426 A CB -0.525 18.626 19.000 0.252 0.000 0.815 426 A HN 0.372 nan 8.150 nan 0.000 0.443 427 S N -0.214 115.289 115.700 -0.328 0.000 2.481 427 S HA -0.069 4.402 4.470 0.001 0.000 0.231 427 S C 1.230 175.696 174.600 -0.223 0.000 0.996 427 S CA 1.152 58.997 58.200 -0.590 0.000 0.942 427 S CB -0.303 62.199 63.200 -1.165 0.000 0.768 427 S HN 0.677 nan 8.310 nan 0.000 0.520 428 E N 0.811 120.923 120.200 -0.147 0.000 2.479 428 E HA 0.165 4.515 4.350 0.001 0.000 0.193 428 E C 0.177 176.746 176.600 -0.051 0.000 1.049 428 E CA -0.055 56.292 56.400 -0.088 0.000 0.870 428 E CB 0.231 29.874 29.700 -0.094 0.000 0.944 428 E HN 0.694 nan 8.360 nan 0.000 0.492 429 E N 1.334 121.505 120.200 -0.048 0.000 2.371 429 E HA 0.043 4.394 4.350 0.001 0.000 0.257 429 E C -0.414 176.070 176.600 -0.193 0.000 1.134 429 E CA -0.353 55.966 56.400 -0.134 0.000 0.919 429 E CB 0.575 30.151 29.700 -0.207 0.000 1.025 429 E HN -0.109 nan 8.360 nan 0.000 0.438 430 D N 0.667 120.945 120.400 -0.204 0.000 2.339 430 D HA 0.028 4.668 4.640 0.001 0.000 0.241 430 D C -0.128 176.040 176.300 -0.219 0.000 1.183 430 D CA 0.061 53.985 54.000 -0.127 0.000 0.859 430 D CB 0.307 41.075 40.800 -0.054 0.000 1.067 430 D HN 0.431 nan 8.370 nan 0.000 0.484 431 H N 2.616 121.701 119.070 0.025 0.000 2.549 431 H HA 0.063 4.619 4.556 0.001 0.000 0.279 431 H C 1.213 176.555 175.328 0.024 0.000 1.018 431 H CA 0.096 56.162 56.048 0.029 0.000 1.175 431 H CB 0.453 30.227 29.762 0.020 0.000 1.485 431 H HN 0.394 nan 8.280 nan 0.000 0.543 432 T N 2.034 116.664 114.554 0.128 0.000 2.721 432 T HA -0.182 4.169 4.350 0.001 0.000 0.268 432 T C 1.848 176.690 174.700 0.237 0.000 1.038 432 T CA 1.758 63.952 62.100 0.157 0.000 1.145 432 T CB -0.135 68.808 68.868 0.124 0.000 0.858 432 T HN 0.643 nan 8.240 nan 0.000 0.459 433 N N 1.126 119.941 118.700 0.190 0.000 2.336 433 N HA 0.269 5.010 4.740 0.001 0.000 0.189 433 N C 0.086 175.738 175.510 0.237 0.000 1.113 433 N CA -0.043 53.164 53.050 0.261 0.000 0.858 433 N CB 0.134 38.712 38.487 0.152 0.000 0.970 433 N HN 0.364 nan 8.380 nan 0.000 0.471 434 A N -0.258 122.588 122.820 0.043 0.000 2.320 434 A HA 0.781 5.101 4.320 0.001 0.000 0.334 434 A C 0.890 178.084 177.584 -0.650 0.000 1.147 434 A CA -0.278 51.697 52.037 -0.103 0.000 0.820 434 A CB 1.340 20.383 19.000 0.071 0.000 1.218 434 A HN 0.172 nan 8.150 nan 0.000 0.482 435 A N 0.152 122.663 122.820 -0.515 0.000 2.021 435 A HA 0.375 4.696 4.320 0.001 0.000 0.216 435 A C 1.077 178.446 177.584 -0.357 0.000 1.163 435 A CA 1.504 53.155 52.037 -0.643 0.000 0.676 435 A CB -0.970 17.942 19.000 -0.147 0.000 0.818 435 A HN 2.109 nan 8.150 nan 0.000 0.453 436 C N -5.186 114.015 119.300 -0.165 0.000 3.272 436 C HA 0.787 5.247 4.460 0.001 0.000 0.363 436 C C -1.263 173.820 174.990 0.155 0.000 1.514 436 C CA -1.376 57.616 59.018 -0.043 0.000 1.185 436 C CB 0.560 28.279 27.740 -0.035 0.000 1.716 436 C HN 0.600 nan 8.230 nan 0.000 0.440 437 F N 1.221 121.145 119.950 -0.044 0.000 2.556 437 F HA 0.815 5.343 4.527 0.001 0.000 0.314 437 F C -0.263 175.424 175.800 -0.189 0.000 1.106 437 F CA 0.048 57.992 58.000 -0.093 0.000 0.911 437 F CB 1.738 40.573 39.000 -0.275 0.000 1.190 437 F HN 1.287 nan 8.300 nan 0.000 0.448 438 A N 4.019 126.097 122.820 -1.238 0.000 2.414 438 A HA 0.771 5.091 4.320 0.001 0.000 0.306 438 A C -1.726 174.962 177.584 -1.492 0.000 1.054 438 A CA -0.628 50.722 52.037 -1.144 0.000 0.724 438 A CB 1.291 19.763 19.000 -0.880 0.000 1.267 438 A HN 1.069 nan 8.150 nan 0.000 0.418 439 C N 3.021 121.654 119.300 -1.111 0.000 2.608 439 C HA 0.767 5.228 4.460 0.001 0.000 0.325 439 C C -1.271 173.520 174.990 -0.332 0.000 1.147 439 C CA -0.517 58.063 59.018 -0.730 0.000 1.359 439 C CB -0.363 26.991 27.740 -0.643 0.000 1.912 439 C HN 0.720 nan 8.230 nan 0.000 0.466 440 I N 6.265 126.678 120.570 -0.261 0.000 2.406 440 I HA 0.473 4.643 4.170 0.001 0.000 0.290 440 I C -0.687 175.410 176.117 -0.034 0.000 0.999 440 I CA -0.445 60.777 61.300 -0.130 0.000 1.124 440 I CB 1.558 39.360 38.000 -0.329 0.000 1.289 440 I HN 0.451 nan 8.210 nan 0.000 0.441 441 L N 7.311 128.563 121.223 0.049 0.000 2.319 441 L HA 0.558 4.898 4.340 0.001 0.000 0.281 441 L C -0.852 176.057 176.870 0.065 0.000 1.005 441 L CA -0.541 54.340 54.840 0.069 0.000 0.828 441 L CB 1.371 43.493 42.059 0.106 0.000 1.227 441 L HN 0.412 nan 8.230 nan 0.000 0.415 442 L N 3.289 124.546 121.223 0.058 0.000 2.318 442 L HA 0.709 5.050 4.340 0.001 0.000 0.277 442 L C -0.023 176.902 176.870 0.091 0.000 1.008 442 L CA -0.012 54.861 54.840 0.054 0.000 0.846 442 L CB 1.530 43.607 42.059 0.029 0.000 1.220 442 L HN 0.710 nan 8.230 nan 0.000 0.423 443 S N 0.555 116.311 115.700 0.094 0.000 2.671 443 S HA 0.394 4.865 4.470 0.001 0.000 0.270 443 S C -1.317 173.302 174.600 0.032 0.000 1.166 443 S CA -0.725 57.573 58.200 0.163 0.000 0.868 443 S CB 1.078 64.467 63.200 0.314 0.000 1.190 443 S HN 0.595 nan 8.310 nan 0.000 0.494 444 H N 0.041 119.130 119.070 0.032 0.000 2.547 444 H HA 0.640 5.196 4.556 0.000 0.000 0.362 444 H C 0.545 175.970 175.328 0.160 0.000 1.181 444 H CA 0.795 56.754 56.048 -0.147 0.000 1.376 444 H CB 1.124 30.444 29.762 -0.737 0.000 1.488 444 H HN 0.918 nan 8.280 nan 0.000 0.583 445 G N 0.660 109.653 108.800 0.321 0.000 2.601 445 G HA2 0.397 4.357 3.960 0.001 0.000 0.291 445 G HA3 0.397 4.357 3.960 0.001 0.000 0.291 445 G C -1.237 173.798 174.900 0.225 0.000 1.456 445 G CA -0.642 44.649 45.100 0.319 0.000 0.804 445 G HN 0.518 nan 8.290 nan 0.000 0.499 446 E N -0.585 119.708 120.200 0.154 0.000 2.440 446 E HA 0.330 4.680 4.350 0.001 0.000 0.263 446 E C -0.756 175.869 176.600 0.043 0.000 0.938 446 E CA -0.917 55.538 56.400 0.091 0.000 0.831 446 E CB 2.235 31.983 29.700 0.080 0.000 1.456 446 E HN 0.500 nan 8.360 nan 0.000 0.427 447 E N 0.777 120.991 120.200 0.023 0.000 2.493 447 E HA -0.082 4.269 4.350 0.001 0.000 0.255 447 E C -0.661 175.936 176.600 -0.006 0.000 0.999 447 E CA 0.668 57.073 56.400 0.008 0.000 0.934 447 E CB -0.219 29.483 29.700 0.003 0.000 0.940 447 E HN 0.545 nan 8.360 nan 0.000 0.473 448 N N 0.776 119.470 118.700 -0.009 0.000 2.828 448 N HA -0.211 4.530 4.740 0.001 0.000 0.248 448 N C -1.170 174.322 175.510 -0.030 0.000 1.044 448 N CA 0.480 53.515 53.050 -0.024 0.000 0.851 448 N CB -0.525 37.944 38.487 -0.030 0.000 1.136 448 N HN 0.139 nan 8.380 nan 0.000 0.572 449 V N 0.398 120.300 119.914 -0.019 0.000 3.007 449 V HA 0.736 4.857 4.120 0.001 0.000 0.311 449 V C -1.052 175.043 176.094 0.001 0.000 1.120 449 V CA -0.846 61.432 62.300 -0.036 0.000 0.980 449 V CB 2.025 33.799 31.823 -0.081 0.000 1.033 449 V HN 0.142 nan 8.190 nan 0.000 0.429 450 I N 2.478 123.048 120.570 0.000 0.000 2.608 450 I HA 0.514 4.685 4.170 0.001 0.000 0.295 450 I C -1.055 175.113 176.117 0.084 0.000 1.049 450 I CA -0.820 60.535 61.300 0.092 0.000 1.063 450 I CB 1.402 39.467 38.000 0.108 0.000 1.248 450 I HN 0.370 nan 8.210 nan 0.000 0.424 451 Y N 2.526 122.907 120.300 0.135 0.000 2.304 451 Y HA 0.642 5.193 4.550 0.002 0.000 0.328 451 Y C 1.025 177.106 175.900 0.301 0.000 1.123 451 Y CA 0.262 58.482 58.100 0.199 0.000 1.218 451 Y CB 1.402 39.972 38.460 0.184 0.000 1.207 451 Y HN 0.791 nan 8.280 nan 0.000 0.495 452 G N 1.846 110.873 108.800 0.378 0.000 2.552 452 G HA2 0.270 4.230 3.960 0.001 0.000 0.318 452 G HA3 0.270 4.230 3.960 0.001 0.000 0.318 452 G C 0.307 175.421 174.900 0.357 0.000 1.240 452 G CA -0.841 44.417 45.100 0.264 0.000 1.002 452 G HN 0.749 nan 8.290 nan 0.000 0.493 453 K N -1.134 119.339 120.400 0.122 0.000 2.288 453 K HA -0.015 4.306 4.320 0.001 0.000 0.201 453 K C 1.059 177.787 176.600 0.213 0.000 1.048 453 K CA 1.388 57.725 56.287 0.085 0.000 0.956 453 K CB 0.115 32.533 32.500 -0.136 0.000 0.746 453 K HN 0.306 nan 8.250 nan 0.000 0.461 454 D N 0.689 121.186 120.400 0.161 0.000 2.123 454 D HA 0.010 4.651 4.640 0.001 0.000 0.200 454 D C 1.075 177.463 176.300 0.148 0.000 0.976 454 D CA 1.724 55.799 54.000 0.124 0.000 0.831 454 D CB 0.472 41.319 40.800 0.077 0.000 0.974 454 D HN 0.494 nan 8.370 nan 0.000 0.469 455 G N -1.032 107.872 108.800 0.174 0.000 2.566 455 G HA2 0.206 4.166 3.960 0.001 0.000 0.138 455 G HA3 0.206 4.166 3.960 0.001 0.000 0.138 455 G C -1.560 173.286 174.900 -0.089 0.000 1.133 455 G CA -0.202 44.959 45.100 0.102 0.000 1.037 455 G HN 0.041 nan 8.290 nan 0.000 0.491 456 V N 0.463 120.231 119.914 -0.243 0.000 2.581 456 V HA 0.813 4.934 4.120 0.001 0.000 0.303 456 V C -0.155 175.847 176.094 -0.153 0.000 1.041 456 V CA 0.062 62.153 62.300 -0.348 0.000 0.907 456 V CB 1.738 33.251 31.823 -0.518 0.000 0.994 456 V HN 1.033 nan 8.190 nan 0.000 0.442 457 T N 5.758 120.245 114.554 -0.112 0.000 2.952 457 T HA 0.544 4.894 4.350 0.001 0.000 0.305 457 T C -3.025 171.644 174.700 -0.050 0.000 1.064 457 T CA -1.744 60.324 62.100 -0.054 0.000 1.008 457 T CB 2.214 71.076 68.868 -0.010 0.000 1.078 457 T HN 0.382 nan 8.240 nan 0.000 0.459 458 P HA 0.267 nan 4.420 nan 0.000 0.267 458 P C 0.966 178.236 177.300 -0.050 0.000 1.205 458 P CA -0.105 62.964 63.100 -0.052 0.000 0.765 458 P CB 0.333 31.999 31.700 -0.055 0.000 0.828 459 I N 2.744 123.281 120.570 -0.055 0.000 2.286 459 I HA -0.263 3.907 4.170 0.001 0.000 0.248 459 I C 2.281 178.326 176.117 -0.121 0.000 1.115 459 I CA 1.467 62.723 61.300 -0.074 0.000 1.392 459 I CB -0.361 37.594 38.000 -0.074 0.000 1.065 459 I HN 0.483 nan 8.210 nan 0.000 0.418 460 K N 1.115 121.448 120.400 -0.111 0.000 2.063 460 K HA -0.233 4.088 4.320 0.001 0.000 0.208 460 K C 1.562 178.075 176.600 -0.145 0.000 1.048 460 K CA 1.920 58.130 56.287 -0.128 0.000 0.928 460 K CB -0.027 32.415 32.500 -0.097 0.000 0.713 460 K HN 0.258 nan 8.250 nan 0.000 0.442 461 D N 0.786 121.111 120.400 -0.125 0.000 2.178 461 D HA -0.125 4.515 4.640 0.001 0.000 0.202 461 D C 1.975 178.150 176.300 -0.210 0.000 0.974 461 D CA 0.820 54.720 54.000 -0.166 0.000 0.841 461 D CB -0.001 40.740 40.800 -0.098 0.000 0.953 461 D HN 0.281 nan 8.370 nan 0.000 0.478 462 L N 0.731 121.908 121.223 -0.077 0.000 2.109 462 L HA -0.106 4.234 4.340 0.001 0.000 0.207 462 L C 2.525 179.465 176.870 0.117 0.000 1.086 462 L CA 1.508 56.394 54.840 0.076 0.000 0.760 462 L CB -0.545 41.561 42.059 0.078 0.000 0.910 462 L HN 0.132 nan 8.230 nan 0.000 0.437 463 T N -3.667 110.812 114.554 -0.125 0.000 3.067 463 T HA 0.121 4.471 4.350 0.001 0.000 0.257 463 T C 1.843 176.555 174.700 0.019 0.000 1.105 463 T CA 0.535 62.517 62.100 -0.195 0.000 1.104 463 T CB 0.034 68.493 68.868 -0.681 0.000 0.925 463 T HN 0.230 nan 8.240 nan 0.000 0.498 464 A N 1.796 124.538 122.820 -0.130 0.000 2.019 464 A HA -0.136 4.184 4.320 0.001 0.000 0.219 464 A C 2.127 179.644 177.584 -0.111 0.000 1.164 464 A CA 1.161 53.114 52.037 -0.140 0.000 0.644 464 A CB -0.989 17.877 19.000 -0.224 0.000 0.805 464 A HN 0.666 nan 8.150 nan 0.000 0.449 465 H N -1.541 117.536 119.070 0.011 0.000 2.489 465 H HA -0.112 4.444 4.556 0.001 0.000 0.295 465 H C 0.567 175.649 175.328 -0.409 0.000 1.082 465 H CA 1.237 57.148 56.048 -0.228 0.000 1.295 465 H CB -0.235 29.296 29.762 -0.386 0.000 1.380 465 H HN 0.636 nan 8.280 nan 0.000 0.548 466 F N 0.548 120.540 119.950 0.070 0.000 2.639 466 F HA 0.219 4.746 4.527 0.001 0.000 0.300 466 F C 1.173 176.980 175.800 0.013 0.000 1.109 466 F CA -0.431 57.579 58.000 0.017 0.000 1.335 466 F CB 0.119 39.148 39.000 0.048 0.000 1.014 466 F HN -0.197 nan 8.300 nan 0.000 0.537 467 R N 0.051 120.619 120.500 0.113 0.000 2.784 467 R HA 0.124 4.465 4.340 0.001 0.000 0.266 467 R C 1.749 178.081 176.300 0.054 0.000 1.044 467 R CA 0.474 56.616 56.100 0.070 0.000 1.151 467 R CB 0.088 30.401 30.300 0.022 0.000 1.037 467 R HN 0.339 nan 8.270 nan 0.000 0.478 468 G N 1.187 110.018 108.800 0.051 0.000 2.462 468 G HA2 -0.276 3.685 3.960 0.001 0.000 0.220 468 G HA3 -0.276 3.685 3.960 0.001 0.000 0.220 468 G C 0.788 175.704 174.900 0.027 0.000 1.121 468 G CA 1.016 46.143 45.100 0.045 0.000 0.758 468 G HN 0.787 nan 8.290 nan 0.000 0.559 469 D N -0.382 120.028 120.400 0.017 0.000 2.350 469 D HA 0.027 4.668 4.640 0.001 0.000 0.213 469 D C 2.037 178.335 176.300 -0.004 0.000 1.031 469 D CA 0.078 54.083 54.000 0.007 0.000 0.861 469 D CB -0.211 40.591 40.800 0.004 0.000 0.926 469 D HN 0.347 nan 8.370 nan 0.000 0.520 470 R N -0.930 119.562 120.500 -0.013 0.000 2.404 470 R HA 0.279 4.619 4.340 0.001 0.000 0.237 470 R C -0.073 176.189 176.300 -0.064 0.000 0.907 470 R CA -0.024 56.055 56.100 -0.036 0.000 1.063 470 R CB 0.816 31.091 30.300 -0.042 0.000 1.134 470 R HN 0.111 nan 8.270 nan 0.000 0.529 471 C N 1.297 120.570 119.300 -0.046 0.000 3.493 471 C HA 0.307 4.767 4.460 0.001 0.000 0.228 471 C C 0.951 175.942 174.990 0.002 0.000 1.227 471 C CA -0.780 58.206 59.018 -0.054 0.000 1.291 471 C CB -0.202 27.466 27.740 -0.120 0.000 1.820 471 C HN 0.365 nan 8.230 nan 0.000 0.547 472 K N 0.633 121.042 120.400 0.014 0.000 2.281 472 K HA -0.110 4.210 4.320 0.001 0.000 0.203 472 K C 1.933 178.564 176.600 0.052 0.000 1.046 472 K CA 2.034 58.340 56.287 0.033 0.000 0.938 472 K CB 0.116 32.633 32.500 0.028 0.000 0.737 472 K HN 0.860 nan 8.250 nan 0.000 0.458 473 T N -1.658 112.937 114.554 0.068 0.000 3.148 473 T HA 0.070 4.421 4.350 0.001 0.000 0.253 473 T C 1.320 176.071 174.700 0.085 0.000 1.134 473 T CA 0.400 62.559 62.100 0.098 0.000 1.051 473 T CB 0.057 69.007 68.868 0.137 0.000 0.959 473 T HN 0.083 nan 8.240 nan 0.000 0.525 474 L N 0.167 121.413 121.223 0.039 0.000 2.808 474 L HA 0.461 4.801 4.340 0.001 0.000 0.246 474 L C 0.231 177.116 176.870 0.024 0.000 1.153 474 L CA -0.568 54.267 54.840 -0.008 0.000 0.956 474 L CB 0.421 42.438 42.059 -0.070 0.000 1.270 474 L HN 0.245 nan 8.230 nan 0.000 0.528 475 L N 1.366 122.618 121.223 0.048 0.000 2.540 475 L HA -0.037 4.303 4.340 0.001 0.000 0.276 475 L C 0.996 177.916 176.870 0.084 0.000 1.212 475 L CA 1.022 55.901 54.840 0.065 0.000 0.893 475 L CB -0.269 41.829 42.059 0.064 0.000 1.138 475 L HN 0.303 nan 8.230 nan 0.000 0.491 476 E N 0.951 121.215 120.200 0.106 0.000 3.496 476 E HA -0.259 4.092 4.350 0.001 0.000 0.300 476 E C -0.445 176.262 176.600 0.178 0.000 0.877 476 E CA 0.833 57.330 56.400 0.162 0.000 1.050 476 E CB -0.964 28.829 29.700 0.155 0.000 1.532 476 E HN 0.648 nan 8.360 nan 0.000 0.447 477 K N 0.997 121.428 120.400 0.052 0.000 2.207 477 K HA 0.377 4.698 4.320 0.001 0.000 0.255 477 K C -2.533 173.943 176.600 -0.207 0.000 0.941 477 K CA -2.065 54.163 56.287 -0.099 0.000 0.825 477 K CB 1.750 34.175 32.500 -0.126 0.000 1.119 477 K HN -0.156 nan 8.250 nan 0.000 0.430 478 P HA 0.059 nan 4.420 nan 0.000 0.271 478 P C -1.268 175.948 177.300 -0.142 0.000 1.220 478 P CA -0.115 62.736 63.100 -0.416 0.000 0.768 478 P CB 0.554 31.838 31.700 -0.693 0.000 0.848 479 K N 3.605 123.981 120.400 -0.040 0.000 2.449 479 K HA 0.442 4.763 4.320 0.001 0.000 0.257 479 K C -0.353 176.222 176.600 -0.041 0.000 0.989 479 K CA -0.504 55.795 56.287 0.020 0.000 0.916 479 K CB 1.020 33.615 32.500 0.157 0.000 1.136 479 K HN 0.419 nan 8.250 nan 0.000 0.439 480 L N 3.286 124.357 121.223 -0.254 0.000 2.309 480 L HA 0.578 4.918 4.340 0.001 0.000 0.282 480 L C -0.682 175.801 176.870 -0.644 0.000 1.036 480 L CA -0.858 53.798 54.840 -0.308 0.000 0.806 480 L CB 0.528 42.503 42.059 -0.139 0.000 1.220 480 L HN 0.386 nan 8.230 nan 0.000 0.429 481 F N 2.216 121.957 119.950 -0.348 0.000 2.539 481 F HA 0.485 5.012 4.527 0.000 0.000 0.328 481 F C -0.502 175.072 175.800 -0.377 0.000 1.148 481 F CA -0.381 57.466 58.000 -0.255 0.000 0.940 481 F CB 1.398 40.303 39.000 -0.159 0.000 1.194 481 F HN 0.141 nan 8.300 nan 0.000 0.438 482 F N 4.475 124.418 119.950 -0.013 0.000 2.404 482 F HA 0.598 5.125 4.527 0.000 0.000 0.354 482 F C -0.017 175.790 175.800 0.012 0.000 1.122 482 F CA -0.919 57.078 58.000 -0.005 0.000 1.080 482 F CB 1.112 40.077 39.000 -0.059 0.000 1.131 482 F HN 0.184 nan 8.300 nan 0.000 0.471 483 I N 3.311 123.971 120.570 0.150 0.000 2.411 483 I HA 0.245 4.416 4.170 0.001 0.000 0.284 483 I C -0.788 175.383 176.117 0.090 0.000 1.012 483 I CA -0.892 60.473 61.300 0.108 0.000 1.119 483 I CB 1.752 39.798 38.000 0.075 0.000 1.261 483 I HN 0.409 nan 8.210 nan 0.000 0.448 484 Q N 6.490 126.339 119.800 0.081 0.000 2.465 484 Q HA 0.790 5.130 4.340 0.001 0.000 0.237 484 Q C -1.214 174.816 176.000 0.050 0.000 1.051 484 Q CA -0.326 55.513 55.803 0.060 0.000 0.874 484 Q CB 1.245 30.012 28.738 0.048 0.000 1.207 484 Q HN 0.779 nan 8.270 nan 0.000 0.508 485 A N 2.162 125.012 122.820 0.050 0.000 2.583 485 A HA 0.546 4.867 4.320 0.001 0.000 0.292 485 A C -0.794 176.825 177.584 0.057 0.000 1.045 485 A CA -0.767 51.303 52.037 0.056 0.000 0.672 485 A CB 0.393 19.447 19.000 0.089 0.000 1.283 485 A HN 0.675 nan 8.150 nan 0.000 0.419 486 C N 0.146 119.486 119.300 0.067 0.000 2.649 486 C HA 0.554 5.014 4.460 0.001 0.000 0.377 486 C C 1.427 176.454 174.990 0.063 0.000 1.321 486 C CA -0.234 58.819 59.018 0.059 0.000 2.368 486 C CB 0.038 27.815 27.740 0.062 0.000 2.597 486 C HN 0.829 nan 8.230 nan 0.000 0.678 487 R N 0.707 121.234 120.500 0.045 0.000 2.615 487 R HA 0.455 4.796 4.340 0.001 0.000 0.448 487 R C 0.314 176.631 176.300 0.029 0.000 1.009 487 R CA 0.339 56.461 56.100 0.037 0.000 1.111 487 R CB 0.576 30.891 30.300 0.025 0.000 1.461 487 R HN 1.048 nan 8.270 nan 0.000 0.587 488 G N 0.214 109.034 108.800 0.033 0.000 2.340 488 G HA2 -0.117 3.844 3.960 0.001 0.000 0.282 488 G HA3 -0.117 3.844 3.960 0.001 0.000 0.282 488 G C -0.198 174.714 174.900 0.020 0.000 1.312 488 G CA -0.197 44.918 45.100 0.024 0.000 0.942 488 G HN -0.001 nan 8.290 nan 0.000 0.495 489 T N -1.774 112.787 114.554 0.012 0.000 3.296 489 T HA 0.518 4.869 4.350 0.001 0.000 0.285 489 T C 0.131 174.835 174.700 0.006 0.000 1.014 489 T CA 0.122 62.226 62.100 0.008 0.000 0.920 489 T CB 0.320 69.189 68.868 0.003 0.000 1.143 489 T HN 0.517 nan 8.240 nan 0.000 0.522 490 E N 1.268 121.472 120.200 0.007 0.000 2.343 490 E HA 0.521 4.872 4.350 0.001 0.000 0.269 490 E C -0.705 175.899 176.600 0.006 0.000 1.047 490 E CA -0.535 55.868 56.400 0.006 0.000 0.874 490 E CB 1.210 30.914 29.700 0.006 0.000 1.033 490 E HN 0.400 nan 8.360 nan 0.000 0.409 491 L N 1.932 123.158 121.223 0.005 0.000 2.334 491 L HA 0.311 4.652 4.340 0.001 0.000 0.276 491 L C -0.111 176.763 176.870 0.005 0.000 1.014 491 L CA -0.635 54.208 54.840 0.005 0.000 0.815 491 L CB 1.407 43.468 42.059 0.004 0.000 1.268 491 L HN 0.409 nan 8.230 nan 0.000 0.428 492 D N 1.889 122.292 120.400 0.006 0.000 2.454 492 D HA 0.105 4.746 4.640 0.001 0.000 0.225 492 D C -0.023 176.280 176.300 0.006 0.000 1.081 492 D CA -0.189 53.814 54.000 0.006 0.000 0.864 492 D CB 1.290 42.094 40.800 0.008 0.000 1.040 492 D HN 0.526 nan 8.370 nan 0.000 0.517 493 D N 2.528 122.930 120.400 0.005 0.000 2.277 493 D HA 0.085 4.726 4.640 0.001 0.000 0.208 493 D C 1.309 177.611 176.300 0.004 0.000 0.962 493 D CA 0.655 54.658 54.000 0.004 0.000 0.865 493 D CB 0.449 41.251 40.800 0.003 0.000 0.939 493 D HN 0.719 nan 8.370 nan 0.000 0.510 494 G N 0.699 109.502 108.800 0.005 0.000 2.728 494 G HA2 -0.108 3.852 3.960 0.001 0.000 0.294 494 G HA3 -0.108 3.852 3.960 0.001 0.000 0.294 494 G C -0.923 173.979 174.900 0.004 0.000 1.342 494 G CA -0.233 44.870 45.100 0.005 0.000 0.866 494 G HN 0.245 nan 8.290 nan 0.000 0.534 495 I N -0.873 119.699 120.570 0.004 0.000 3.279 495 I HA 0.753 4.924 4.170 0.001 0.000 0.315 495 I C 0.162 176.281 176.117 0.003 0.000 1.225 495 I CA 0.772 62.074 61.300 0.003 0.000 0.947 495 I CB 1.780 39.782 38.000 0.003 0.000 1.293 495 I HN 1.800 nan 8.210 nan 0.000 0.468 496 Q N 0.000 119.802 119.800 0.003 0.000 2.315 496 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 496 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 496 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 496 Q HN 0.000 nan 8.270 nan 0.000 0.481