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 2ql5_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 0.000 174.370 174.700 -0.550 0.000 1.109 357 T CA 0.000 61.876 62.100 -0.373 0.000 1.349 357 T CB 0.000 68.777 68.868 -0.151 0.000 0.612 358 Y N 1.440 121.718 120.300 -0.038 0.000 2.636 358 Y HA 0.502 5.052 4.550 -0.000 0.000 0.260 358 Y C 1.053 176.899 175.900 -0.091 0.000 1.177 358 Y CA -0.466 57.596 58.100 -0.064 0.000 1.209 358 Y CB 0.853 39.287 38.460 -0.044 0.000 1.166 358 Y HN 0.407 nan 8.280 nan 0.000 0.531 359 Q N -0.779 119.024 119.800 0.005 0.000 2.394 359 Q HA 0.359 4.700 4.340 0.000 0.000 0.273 359 Q C -1.370 174.626 176.000 -0.006 0.000 1.089 359 Q CA -1.148 54.656 55.803 0.002 0.000 0.812 359 Q CB 1.958 30.735 28.738 0.066 0.000 1.353 359 Q HN 0.136 nan 8.270 nan 0.000 0.438 360 Y N 1.317 121.662 120.300 0.074 0.000 2.511 360 Y HA -0.011 4.540 4.550 0.001 0.000 0.332 360 Y C 0.603 176.565 175.900 0.103 0.000 1.177 360 Y CA 0.085 58.234 58.100 0.082 0.000 1.422 360 Y CB 0.308 38.811 38.460 0.072 0.000 1.271 360 Y HN 0.541 nan 8.280 nan 0.000 0.550 361 N N 3.375 122.274 118.700 0.331 0.000 2.431 361 N HA 0.010 4.751 4.740 0.000 0.000 0.265 361 N C -0.041 175.702 175.510 0.388 0.000 1.184 361 N CA 0.188 53.412 53.050 0.290 0.000 0.943 361 N CB 0.394 39.049 38.487 0.281 0.000 1.080 361 N HN 0.496 nan 8.380 nan 0.000 0.477 362 M N 1.716 121.477 119.600 0.269 0.000 2.404 362 M HA 0.109 4.589 4.480 0.000 0.000 0.271 362 M C 0.258 176.712 176.300 0.256 0.000 1.128 362 M CA -0.054 55.405 55.300 0.264 0.000 0.982 362 M CB -1.277 31.404 32.600 0.134 0.000 1.445 362 M HN 0.481 nan 8.290 nan 0.000 0.495 363 N N 1.181 119.979 118.700 0.164 0.000 3.245 363 N HA 0.212 4.952 4.740 0.000 0.000 0.296 363 N C -1.575 173.798 175.510 -0.227 0.000 1.254 363 N CA 0.149 53.184 53.050 -0.026 0.000 1.190 363 N CB -0.118 38.307 38.487 -0.103 0.000 1.460 363 N HN -0.100 nan 8.380 nan 0.000 0.538 364 F N -0.618 119.337 119.950 0.009 0.000 2.579 364 F HA 0.328 4.855 4.527 0.001 0.000 0.324 364 F C 1.681 177.484 175.800 0.005 0.000 1.058 364 F CA -1.052 56.957 58.000 0.014 0.000 0.944 364 F CB 1.394 40.408 39.000 0.023 0.000 1.245 364 F HN 0.183 nan 8.300 nan 0.000 0.477 365 E N 0.983 121.287 120.200 0.173 0.000 2.147 365 E HA -0.212 4.138 4.350 0.000 0.000 0.199 365 E C -0.220 176.438 176.600 0.096 0.000 1.005 365 E CA 1.497 57.958 56.400 0.101 0.000 0.810 365 E CB 0.189 29.944 29.700 0.091 0.000 0.736 365 E HN 0.591 nan 8.360 nan 0.000 0.460 366 K N -1.560 118.917 120.400 0.129 0.000 2.512 366 K HA 0.185 4.505 4.320 0.000 0.000 0.263 366 K C 0.362 176.980 176.600 0.030 0.000 0.966 366 K CA -0.714 55.612 56.287 0.066 0.000 0.851 366 K CB 1.146 33.682 32.500 0.060 0.000 1.395 366 K HN -0.086 nan 8.250 nan 0.000 0.440 367 L N 0.752 121.928 121.223 -0.079 0.000 2.046 367 L HA 0.128 4.469 4.340 0.000 0.000 0.208 367 L C 0.622 177.372 176.870 -0.200 0.000 1.077 367 L CA 2.833 57.533 54.840 -0.234 0.000 0.747 367 L CB -0.664 41.089 42.059 -0.510 0.000 0.896 367 L HN 1.142 nan 8.230 nan 0.000 0.432 368 G N -1.316 107.451 108.800 -0.054 0.000 2.359 368 G HA2 0.030 3.991 3.960 0.000 0.000 0.303 368 G HA3 0.030 3.991 3.960 0.000 0.000 0.303 368 G C -1.437 173.685 174.900 0.370 0.000 1.293 368 G CA -0.333 44.870 45.100 0.172 0.000 0.964 368 G HN 0.303 nan 8.290 nan 0.000 0.531 369 K N -1.357 119.293 120.400 0.418 0.000 2.118 369 K HA 0.657 4.977 4.320 0.000 0.000 0.267 369 K C -0.506 176.165 176.600 0.119 0.000 0.991 369 K CA -0.401 56.096 56.287 0.349 0.000 0.916 369 K CB 1.469 34.228 32.500 0.432 0.000 1.041 369 K HN 1.122 nan 8.250 nan 0.000 0.455 370 C N 6.745 126.036 119.300 -0.015 0.000 2.356 370 C HA 0.544 5.004 4.460 0.000 0.000 0.324 370 C C -0.798 174.047 174.990 -0.242 0.000 1.167 370 C CA -0.802 57.980 59.018 -0.393 0.000 1.420 370 C CB -0.929 26.510 27.740 -0.501 0.000 2.036 370 C HN 0.858 nan 8.230 nan 0.000 0.435 371 I N 6.850 127.245 120.570 -0.291 0.000 2.331 371 I HA 0.431 4.601 4.170 0.000 0.000 0.292 371 I C -0.140 175.911 176.117 -0.110 0.000 0.998 371 I CA -0.118 61.153 61.300 -0.048 0.000 1.267 371 I CB 1.155 39.218 38.000 0.106 0.000 1.386 371 I HN 0.534 nan 8.210 nan 0.000 0.476 372 I N 7.582 128.148 120.570 -0.007 0.000 2.389 372 I HA 0.389 4.559 4.170 0.000 0.000 0.288 372 I C -0.351 175.818 176.117 0.085 0.000 0.999 372 I CA -0.479 60.798 61.300 -0.038 0.000 1.129 372 I CB 1.677 39.626 38.000 -0.085 0.000 1.288 372 I HN 0.387 nan 8.210 nan 0.000 0.444 373 I N 5.744 126.347 120.570 0.057 0.000 2.330 373 I HA 0.175 4.346 4.170 0.000 0.000 0.286 373 I C -0.151 175.998 176.117 0.054 0.000 1.025 373 I CA -0.329 61.021 61.300 0.083 0.000 1.197 373 I CB 0.977 39.011 38.000 0.057 0.000 1.358 373 I HN 0.519 nan 8.210 nan 0.000 0.467 374 N N 6.321 125.047 118.700 0.044 0.000 2.678 374 N HA 0.171 4.911 4.740 0.000 0.000 0.231 374 N C -0.891 174.615 175.510 -0.007 0.000 1.038 374 N CA -0.406 52.655 53.050 0.017 0.000 0.932 374 N CB 0.335 38.822 38.487 0.000 0.000 1.176 374 N HN 0.326 nan 8.380 nan 0.000 0.511 375 N N 2.573 121.275 118.700 0.002 0.000 2.437 375 N HA 0.085 4.825 4.740 0.000 0.000 0.243 375 N C 0.544 175.998 175.510 -0.092 0.000 1.041 375 N CA -0.062 52.925 53.050 -0.104 0.000 0.940 375 N CB 1.718 40.177 38.487 -0.047 0.000 1.133 375 N HN 0.616 nan 8.380 nan 0.000 0.506 376 K N 1.779 122.075 120.400 -0.174 0.000 2.306 376 K HA 0.180 4.500 4.320 0.000 0.000 0.200 376 K C -0.266 176.301 176.600 -0.056 0.000 1.083 376 K CA 0.338 56.600 56.287 -0.042 0.000 0.959 376 K CB 0.441 32.924 32.500 -0.029 0.000 0.994 376 K HN 0.355 nan 8.250 nan 0.000 0.492 377 N N 0.560 119.101 118.700 -0.266 0.000 2.399 377 N HA 0.246 4.987 4.740 0.000 0.000 0.295 377 N C -1.284 173.954 175.510 -0.455 0.000 1.048 377 N CA -0.171 52.776 53.050 -0.172 0.000 0.886 377 N CB 1.239 39.672 38.487 -0.091 0.000 1.185 377 N HN -0.069 nan 8.380 nan 0.000 0.487 378 F N -0.170 119.803 119.950 0.038 0.000 2.563 378 F HA 0.262 4.789 4.527 0.000 0.000 0.316 378 F C 0.507 176.321 175.800 0.023 0.000 1.076 378 F CA -1.029 56.994 58.000 0.038 0.000 0.921 378 F CB 1.084 40.100 39.000 0.028 0.000 1.209 378 F HN 0.171 nan 8.300 nan 0.000 0.462 379 D N 1.608 122.124 120.400 0.193 0.000 2.472 379 D HA -0.032 4.608 4.640 0.000 0.000 0.237 379 D C 1.218 177.583 176.300 0.108 0.000 1.141 379 D CA 0.210 54.281 54.000 0.118 0.000 0.875 379 D CB 0.895 41.755 40.800 0.101 0.000 1.192 379 D HN 0.625 nan 8.370 nan 0.000 0.450 380 K N 1.708 122.149 120.400 0.069 0.000 2.074 380 K HA -0.205 4.115 4.320 0.000 0.000 0.209 380 K C 1.696 178.318 176.600 0.036 0.000 1.048 380 K CA 1.645 57.960 56.287 0.045 0.000 0.926 380 K CB -0.114 32.406 32.500 0.032 0.000 0.713 380 K HN 0.393 nan 8.250 nan 0.000 0.444 381 V N -0.195 119.746 119.914 0.045 0.000 2.828 381 V HA -0.192 3.928 4.120 0.000 0.000 0.260 381 V C 2.109 178.231 176.094 0.047 0.000 1.101 381 V CA 2.189 64.513 62.300 0.041 0.000 1.123 381 V CB -1.538 30.312 31.823 0.046 0.000 0.704 381 V HN 0.567 nan 8.190 nan 0.000 0.493 382 T N -2.982 111.608 114.554 0.060 0.000 3.067 382 T HA 0.304 4.654 4.350 0.000 0.000 0.261 382 T C 1.861 176.534 174.700 -0.045 0.000 1.110 382 T CA 1.084 63.222 62.100 0.063 0.000 1.113 382 T CB -0.057 68.871 68.868 0.100 0.000 0.917 382 T HN 1.628 nan 8.240 nan 0.000 0.499 383 G N 1.328 110.091 108.800 -0.063 0.000 2.184 383 G HA2 -0.229 3.731 3.960 0.000 0.000 0.264 383 G HA3 -0.229 3.731 3.960 0.000 0.000 0.264 383 G C 0.099 174.863 174.900 -0.227 0.000 0.975 383 G CA 0.388 45.423 45.100 -0.108 0.000 0.642 383 G HN 0.494 nan 8.290 nan 0.000 0.536 384 M N 0.930 120.326 119.600 -0.339 0.000 2.274 384 M HA 0.559 5.039 4.480 0.000 0.000 0.344 384 M C 1.098 177.248 176.300 -0.250 0.000 1.161 384 M CA -0.228 54.706 55.300 -0.610 0.000 1.126 384 M CB 0.741 32.672 32.600 -1.116 0.000 1.522 384 M HN 0.269 nan 8.290 nan 0.000 0.461 385 G N 1.293 110.002 108.800 -0.152 0.000 2.552 385 G HA2 0.560 4.520 3.960 0.000 0.000 0.318 385 G HA3 0.560 4.520 3.960 0.000 0.000 0.318 385 G C -0.739 174.302 174.900 0.235 0.000 1.240 385 G CA -0.666 44.475 45.100 0.067 0.000 1.002 385 G HN 0.521 nan 8.290 nan 0.000 0.493 386 V N 0.451 120.470 119.914 0.175 0.000 2.585 386 V HA 0.101 4.222 4.120 0.000 0.000 0.296 386 V C 0.744 176.921 176.094 0.139 0.000 1.035 386 V CA 0.215 62.620 62.300 0.176 0.000 1.084 386 V CB 0.753 32.634 31.823 0.096 0.000 0.953 386 V HN 0.602 nan 8.190 nan 0.000 0.483 387 R N 3.963 124.542 120.500 0.133 0.000 3.657 387 R HA 0.214 4.554 4.340 0.000 0.000 0.220 387 R C -0.140 176.173 176.300 0.022 0.000 1.548 387 R CA -0.407 55.710 56.100 0.028 0.000 1.465 387 R CB -0.289 29.998 30.300 -0.022 0.000 1.330 387 R HN 0.654 nan 8.270 nan 0.000 0.707 388 N N 0.872 119.586 118.700 0.024 0.000 2.412 388 N HA -0.022 4.718 4.740 0.000 0.000 0.258 388 N C 1.275 176.790 175.510 0.008 0.000 1.236 388 N CA 1.293 54.353 53.050 0.017 0.000 0.882 388 N CB 1.250 39.748 38.487 0.018 0.000 1.066 388 N HN 0.768 nan 8.380 nan 0.000 0.465 389 G N 0.798 109.603 108.800 0.008 0.000 2.195 389 G HA2 -0.302 3.658 3.960 0.000 0.000 0.224 389 G HA3 -0.302 3.658 3.960 0.000 0.000 0.224 389 G C 0.949 175.852 174.900 0.006 0.000 0.990 389 G CA 0.520 45.623 45.100 0.006 0.000 0.639 389 G HN 0.591 nan 8.290 nan 0.000 0.514 390 T N -0.023 114.534 114.554 0.005 0.000 2.985 390 T HA 0.064 4.415 4.350 0.000 0.000 0.266 390 T C 1.952 176.657 174.700 0.007 0.000 1.076 390 T CA 1.917 64.020 62.100 0.005 0.000 1.135 390 T CB -0.229 68.644 68.868 0.008 0.000 0.890 390 T HN 0.316 nan 8.240 nan 0.000 0.480 391 D N 1.155 121.559 120.400 0.007 0.000 2.144 391 D HA -0.013 4.627 4.640 0.000 0.000 0.200 391 D C 2.210 178.521 176.300 0.019 0.000 0.978 391 D CA 0.951 54.956 54.000 0.008 0.000 0.833 391 D CB -0.067 40.736 40.800 0.004 0.000 0.961 391 D HN 0.449 nan 8.370 nan 0.000 0.470 392 K N 0.588 120.998 120.400 0.018 0.000 2.057 392 K HA -0.128 4.192 4.320 0.000 0.000 0.207 392 K C 1.626 178.242 176.600 0.026 0.000 1.049 392 K CA 1.032 57.332 56.287 0.023 0.000 0.931 392 K CB 0.017 32.527 32.500 0.016 0.000 0.714 392 K HN 0.044 nan 8.250 nan 0.000 0.440 393 D N 0.752 121.163 120.400 0.019 0.000 2.104 393 D HA -0.147 4.494 4.640 0.000 0.000 0.194 393 D C 1.885 178.198 176.300 0.023 0.000 0.994 393 D CA 1.488 55.498 54.000 0.017 0.000 0.830 393 D CB -0.261 40.544 40.800 0.009 0.000 0.959 393 D HN 0.204 nan 8.370 nan 0.000 0.452 394 A N 0.659 123.494 122.820 0.025 0.000 1.902 394 A HA -0.214 4.106 4.320 0.000 0.000 0.217 394 A C 2.143 179.791 177.584 0.106 0.000 1.181 394 A CA 1.971 54.029 52.037 0.035 0.000 0.623 394 A CB -0.556 18.451 19.000 0.012 0.000 0.818 394 A HN 0.168 nan 8.150 nan 0.000 0.443 395 E N 0.250 120.518 120.200 0.112 0.000 2.038 395 E HA -0.099 4.251 4.350 0.000 0.000 0.195 395 E C 2.081 178.777 176.600 0.161 0.000 1.000 395 E CA 1.825 58.343 56.400 0.197 0.000 0.803 395 E CB -0.521 29.251 29.700 0.121 0.000 0.750 395 E HN 0.457 nan 8.360 nan 0.000 0.448 396 A N 0.344 123.207 122.820 0.071 0.000 1.902 396 A HA -0.141 4.179 4.320 0.000 0.000 0.217 396 A C 2.366 179.965 177.584 0.025 0.000 1.181 396 A CA 1.511 53.562 52.037 0.022 0.000 0.623 396 A CB -0.786 18.223 19.000 0.014 0.000 0.818 396 A HN 0.343 nan 8.150 nan 0.000 0.443 397 L N -1.628 119.629 121.223 0.056 0.000 2.017 397 L HA -0.165 4.175 4.340 0.000 0.000 0.208 397 L C 2.546 179.500 176.870 0.140 0.000 1.073 397 L CA 1.838 56.724 54.840 0.077 0.000 0.745 397 L CB -0.638 41.398 42.059 -0.039 0.000 0.894 397 L HN 0.598 nan 8.230 nan 0.000 0.432 398 F N 1.089 121.040 119.950 0.002 0.000 2.102 398 F HA -0.221 4.306 4.527 0.000 0.000 0.298 398 F C 2.344 178.179 175.800 0.060 0.000 1.105 398 F CA 1.605 59.613 58.000 0.013 0.000 1.239 398 F CB -0.416 38.572 39.000 -0.020 0.000 0.991 398 F HN -0.174 nan 8.300 nan 0.000 0.474 399 K N -0.168 119.761 120.400 -0.786 0.000 2.057 399 K HA -0.178 4.142 4.320 0.000 0.000 0.207 399 K C 2.442 178.837 176.600 -0.343 0.000 1.049 399 K CA 1.531 57.347 56.287 -0.785 0.000 0.931 399 K CB -0.917 31.313 32.500 -0.450 0.000 0.714 399 K HN 0.464 nan 8.250 nan 0.000 0.440 400 C N 0.023 119.228 119.300 -0.159 0.000 2.436 400 C HA -0.103 4.358 4.460 0.000 0.000 0.277 400 C C 2.273 177.194 174.990 -0.115 0.000 1.241 400 C CA 0.703 59.657 59.018 -0.107 0.000 1.721 400 C CB -0.891 26.822 27.740 -0.046 0.000 2.043 400 C HN 0.401 nan 8.230 nan 0.000 0.472 401 F N 0.868 120.746 119.950 -0.119 0.000 2.325 401 F HA 0.047 4.575 4.527 0.001 0.000 0.299 401 F C 2.519 178.381 175.800 0.104 0.000 1.090 401 F CA 1.508 59.502 58.000 -0.009 0.000 1.392 401 F CB -0.600 38.304 39.000 -0.160 0.000 1.053 401 F HN 0.243 nan 8.300 nan 0.000 0.521 402 R N -0.337 120.244 120.500 0.135 0.000 2.075 402 R HA -0.143 4.197 4.340 0.000 0.000 0.232 402 R C 2.470 178.782 176.300 0.020 0.000 1.126 402 R CA 1.529 57.685 56.100 0.093 0.000 0.963 402 R CB -0.601 29.682 30.300 -0.028 0.000 0.858 402 R HN 0.175 nan 8.270 nan 0.000 0.435 403 S N 0.302 115.968 115.700 -0.058 0.000 2.419 403 S HA -0.056 4.415 4.470 0.000 0.000 0.233 403 S C 1.813 176.372 174.600 -0.068 0.000 1.016 403 S CA 0.881 59.035 58.200 -0.076 0.000 0.974 403 S CB -0.110 63.023 63.200 -0.111 0.000 0.786 403 S HN 0.420 nan 8.310 nan 0.000 0.492 404 L N -0.045 121.144 121.223 -0.057 0.000 2.418 404 L HA 0.228 4.568 4.340 0.000 0.000 0.218 404 L C 1.835 178.634 176.870 -0.119 0.000 1.125 404 L CA 0.687 55.475 54.840 -0.087 0.000 0.835 404 L CB -0.176 41.833 42.059 -0.083 0.000 0.953 404 L HN 0.596 nan 8.230 nan 0.000 0.454 405 G N -1.342 107.422 108.800 -0.059 0.000 2.175 405 G HA2 -0.218 3.742 3.960 0.000 0.000 0.182 405 G HA3 -0.218 3.742 3.960 0.000 0.000 0.182 405 G C 0.023 174.860 174.900 -0.106 0.000 1.003 405 G CA -0.731 44.307 45.100 -0.104 0.000 0.666 405 G HN 0.050 nan 8.290 nan 0.000 0.506 406 F N 1.780 121.755 119.950 0.042 0.000 2.382 406 F HA 0.450 4.978 4.527 0.001 0.000 0.331 406 F C 0.531 176.382 175.800 0.085 0.000 1.121 406 F CA -0.431 57.615 58.000 0.077 0.000 1.183 406 F CB 0.808 39.889 39.000 0.135 0.000 1.207 406 F HN -0.091 nan 8.300 nan 0.000 0.555 407 D N 2.430 123.018 120.400 0.313 0.000 2.468 407 D HA 0.127 4.767 4.640 0.000 0.000 0.218 407 D C -0.404 176.017 176.300 0.201 0.000 1.155 407 D CA 0.078 54.203 54.000 0.209 0.000 0.924 407 D CB 1.156 42.056 40.800 0.167 0.000 1.029 407 D HN 0.230 nan 8.370 nan 0.000 0.515 408 V N 3.283 123.319 119.914 0.202 0.000 2.546 408 V HA 0.409 4.529 4.120 0.000 0.000 0.284 408 V C -0.297 175.835 176.094 0.063 0.000 1.050 408 V CA -0.256 62.129 62.300 0.141 0.000 0.981 408 V CB 0.688 32.653 31.823 0.236 0.000 0.990 408 V HN 0.289 nan 8.190 nan 0.000 0.474 409 I N 6.367 126.945 120.570 0.013 0.000 2.498 409 I HA 0.484 4.654 4.170 0.000 0.000 0.290 409 I C -0.823 175.228 176.117 -0.110 0.000 1.032 409 I CA -0.903 60.352 61.300 -0.074 0.000 1.073 409 I CB 2.142 40.141 38.000 -0.002 0.000 1.251 409 I HN 0.347 nan 8.210 nan 0.000 0.426 410 V N 6.365 126.128 119.914 -0.252 0.000 2.384 410 V HA 0.396 4.516 4.120 0.000 0.000 0.287 410 V C -0.936 174.994 176.094 -0.274 0.000 1.020 410 V CA -0.646 61.544 62.300 -0.183 0.000 0.850 410 V CB 1.237 32.938 31.823 -0.203 0.000 0.987 410 V HN 0.413 nan 8.190 nan 0.000 0.436 411 Y N 2.960 123.226 120.300 -0.057 0.000 2.387 411 Y HA 0.570 5.120 4.550 0.000 0.000 0.336 411 Y C 0.323 176.194 175.900 -0.049 0.000 1.067 411 Y CA -0.739 57.335 58.100 -0.043 0.000 1.114 411 Y CB 1.696 40.146 38.460 -0.018 0.000 1.208 411 Y HN 0.647 nan 8.280 nan 0.000 0.458 412 N N 1.486 120.237 118.700 0.085 0.000 2.240 412 N HA 0.306 5.046 4.740 0.000 0.000 0.302 412 N C -1.910 173.593 175.510 -0.011 0.000 1.106 412 N CA -0.918 52.140 53.050 0.013 0.000 0.778 412 N CB 1.237 39.706 38.487 -0.028 0.000 1.431 412 N HN 0.480 nan 8.380 nan 0.000 0.479 413 D N 0.223 120.581 120.400 -0.071 0.000 2.802 413 D HA -0.174 4.467 4.640 0.000 0.000 0.229 413 D C -0.759 175.491 176.300 -0.083 0.000 1.203 413 D CA 0.591 54.508 54.000 -0.139 0.000 0.712 413 D CB -1.064 39.653 40.800 -0.138 0.000 0.973 413 D HN 0.386 nan 8.370 nan 0.000 0.407 414 C N 1.327 120.595 119.300 -0.052 0.000 2.401 414 C HA 0.528 4.988 4.460 0.000 0.000 0.365 414 C C 1.425 176.412 174.990 -0.004 0.000 1.250 414 C CA -0.706 58.306 59.018 -0.011 0.000 2.131 414 C CB 0.981 28.725 27.740 0.006 0.000 2.445 414 C HN 0.575 nan 8.230 nan 0.000 0.550 415 S N 1.382 117.088 115.700 0.009 0.000 2.624 415 S HA 0.135 4.605 4.470 0.000 0.000 0.263 415 S C 0.951 175.575 174.600 0.041 0.000 1.287 415 S CA -0.550 57.668 58.200 0.030 0.000 0.990 415 S CB 0.265 63.480 63.200 0.024 0.000 0.950 415 S HN 0.813 nan 8.310 nan 0.000 0.561 416 C N 0.699 120.032 119.300 0.056 0.000 2.425 416 C HA 0.017 4.477 4.460 0.000 0.000 0.277 416 C C 3.158 178.167 174.990 0.032 0.000 1.280 416 C CA 1.029 60.077 59.018 0.051 0.000 1.744 416 C CB -2.098 25.670 27.740 0.047 0.000 1.989 416 C HN 0.987 nan 8.230 nan 0.000 0.491 417 A N 0.553 123.386 122.820 0.023 0.000 1.902 417 A HA -0.207 4.113 4.320 0.000 0.000 0.217 417 A C 2.075 179.658 177.584 -0.002 0.000 1.181 417 A CA 2.226 54.270 52.037 0.012 0.000 0.623 417 A CB -0.479 18.526 19.000 0.010 0.000 0.818 417 A HN 0.515 nan 8.150 nan 0.000 0.443 418 K N -0.087 120.311 120.400 -0.004 0.000 2.026 418 K HA -0.058 4.263 4.320 0.000 0.000 0.208 418 K C 1.980 178.545 176.600 -0.058 0.000 1.048 418 K CA 2.071 58.343 56.287 -0.025 0.000 0.929 418 K CB -0.475 32.018 32.500 -0.012 0.000 0.713 418 K HN 0.519 nan 8.250 nan 0.000 0.439 419 M N 0.201 119.782 119.600 -0.033 0.000 2.080 419 M HA -0.215 4.265 4.480 0.000 0.000 0.260 419 M C 2.215 178.511 176.300 -0.006 0.000 1.068 419 M CA 1.542 56.824 55.300 -0.030 0.000 1.109 419 M CB -0.421 32.195 32.600 0.027 0.000 1.342 419 M HN 0.132 nan 8.290 nan 0.000 0.405 420 Q N 0.486 120.297 119.800 0.018 0.000 2.020 420 Q HA -0.210 4.131 4.340 0.000 0.000 0.202 420 Q C 1.667 177.609 176.000 -0.096 0.000 0.982 420 Q CA 1.987 57.814 55.803 0.041 0.000 0.838 420 Q CB -0.681 28.099 28.738 0.070 0.000 0.899 420 Q HN 0.534 nan 8.270 nan 0.000 0.423 421 D N 0.382 120.729 120.400 -0.089 0.000 2.097 421 D HA -0.146 4.494 4.640 0.000 0.000 0.195 421 D C 2.058 178.270 176.300 -0.147 0.000 0.989 421 D CA 0.943 54.869 54.000 -0.123 0.000 0.827 421 D CB -0.210 40.548 40.800 -0.070 0.000 0.966 421 D HN 0.196 nan 8.370 nan 0.000 0.456 422 L N -0.087 121.054 121.223 -0.137 0.000 2.012 422 L HA -0.178 4.162 4.340 0.000 0.000 0.210 422 L C 2.106 178.912 176.870 -0.108 0.000 1.073 422 L CA 1.341 56.078 54.840 -0.171 0.000 0.748 422 L CB -0.240 41.603 42.059 -0.359 0.000 0.891 422 L HN 0.177 nan 8.230 nan 0.000 0.431 423 L N -0.162 121.019 121.223 -0.070 0.000 2.240 423 L HA -0.157 4.183 4.340 0.000 0.000 0.211 423 L C 2.659 179.362 176.870 -0.278 0.000 1.106 423 L CA 0.961 55.842 54.840 0.068 0.000 0.793 423 L CB -0.420 41.822 42.059 0.304 0.000 0.927 423 L HN 0.324 nan 8.230 nan 0.000 0.446 424 K N 0.846 120.919 120.400 -0.546 0.000 2.025 424 K HA -0.176 4.144 4.320 0.000 0.000 0.207 424 K C 2.084 178.457 176.600 -0.377 0.000 1.049 424 K CA 1.303 57.134 56.287 -0.760 0.000 0.933 424 K CB 0.121 32.193 32.500 -0.713 0.000 0.714 424 K HN 0.121 nan 8.250 nan 0.000 0.438 425 K N 0.063 120.330 120.400 -0.221 0.000 2.097 425 K HA -0.076 4.244 4.320 0.000 0.000 0.205 425 K C 2.065 178.630 176.600 -0.058 0.000 1.050 425 K CA 1.107 57.327 56.287 -0.113 0.000 0.938 425 K CB -0.080 32.385 32.500 -0.059 0.000 0.718 425 K HN 0.223 nan 8.250 nan 0.000 0.442 426 A N 1.236 124.048 122.820 -0.014 0.000 1.933 426 A HA -0.166 4.155 4.320 0.000 0.000 0.218 426 A C 2.105 179.760 177.584 0.118 0.000 1.175 426 A CA 2.039 54.156 52.037 0.132 0.000 0.628 426 A CB -0.589 18.588 19.000 0.295 0.000 0.814 426 A HN 0.391 nan 8.150 nan 0.000 0.444 427 S N -0.237 115.332 115.700 -0.219 0.000 2.481 427 S HA -0.076 4.394 4.470 0.000 0.000 0.231 427 S C 1.218 175.749 174.600 -0.115 0.000 0.996 427 S CA 1.182 59.156 58.200 -0.376 0.000 0.942 427 S CB -0.294 62.331 63.200 -0.959 0.000 0.768 427 S HN 0.689 nan 8.310 nan 0.000 0.520 428 E N 0.775 120.921 120.200 -0.089 0.000 2.472 428 E HA 0.184 4.534 4.350 0.000 0.000 0.196 428 E C 0.316 176.900 176.600 -0.027 0.000 1.033 428 E CA -0.109 56.259 56.400 -0.053 0.000 0.886 428 E CB 0.239 29.895 29.700 -0.073 0.000 0.944 428 E HN 0.675 nan 8.360 nan 0.000 0.492 429 E N 1.299 121.484 120.200 -0.026 0.000 2.391 429 E HA 0.022 4.372 4.350 0.000 0.000 0.255 429 E C -0.280 176.212 176.600 -0.180 0.000 1.187 429 E CA -0.204 56.127 56.400 -0.116 0.000 0.941 429 E CB 0.535 30.126 29.700 -0.182 0.000 1.010 429 E HN -0.069 nan 8.360 nan 0.000 0.458 430 D N 0.563 120.839 120.400 -0.206 0.000 2.313 430 D HA 0.042 4.683 4.640 0.000 0.000 0.239 430 D C -0.155 176.001 176.300 -0.240 0.000 1.142 430 D CA 0.003 53.923 54.000 -0.134 0.000 0.847 430 D CB 0.397 41.165 40.800 -0.054 0.000 1.082 430 D HN 0.466 nan 8.370 nan 0.000 0.480 431 H N 2.488 121.586 119.070 0.046 0.000 2.594 431 H HA 0.059 4.615 4.556 0.000 0.000 0.279 431 H C 1.314 176.670 175.328 0.047 0.000 1.042 431 H CA 0.099 56.176 56.048 0.047 0.000 1.177 431 H CB 0.626 30.409 29.762 0.035 0.000 1.524 431 H HN 0.396 nan 8.280 nan 0.000 0.537 432 T N 2.117 116.760 114.554 0.148 0.000 2.680 432 T HA -0.197 4.153 4.350 0.000 0.000 0.268 432 T C 1.741 176.604 174.700 0.272 0.000 1.033 432 T CA 1.850 64.056 62.100 0.178 0.000 1.152 432 T CB -0.174 68.774 68.868 0.134 0.000 0.859 432 T HN 0.619 nan 8.240 nan 0.000 0.452 433 N N 1.210 120.043 118.700 0.223 0.000 2.313 433 N HA 0.330 5.070 4.740 0.000 0.000 0.207 433 N C -0.137 175.544 175.510 0.284 0.000 1.141 433 N CA -0.100 53.126 53.050 0.294 0.000 0.830 433 N CB 0.178 38.764 38.487 0.165 0.000 1.008 433 N HN 0.374 nan 8.380 nan 0.000 0.481 434 A N -0.395 122.499 122.820 0.123 0.000 2.340 434 A HA 0.781 5.102 4.320 0.000 0.000 0.331 434 A C 0.887 178.161 177.584 -0.517 0.000 1.140 434 A CA -0.335 51.686 52.037 -0.025 0.000 0.801 434 A CB 1.416 20.478 19.000 0.103 0.000 1.234 434 A HN 0.164 nan 8.150 nan 0.000 0.469 435 A N 0.365 122.929 122.820 -0.428 0.000 1.970 435 A HA 0.336 4.656 4.320 0.000 0.000 0.216 435 A C 1.150 178.491 177.584 -0.405 0.000 1.170 435 A CA 1.656 53.321 52.037 -0.619 0.000 0.645 435 A CB -0.997 17.908 19.000 -0.157 0.000 0.816 435 A HN 2.101 nan 8.150 nan 0.000 0.447 436 C N -5.388 113.798 119.300 -0.190 0.000 3.272 436 C HA 0.802 5.263 4.460 0.000 0.000 0.363 436 C C -1.136 173.921 174.990 0.111 0.000 1.514 436 C CA -1.346 57.624 59.018 -0.079 0.000 1.185 436 C CB 0.598 28.304 27.740 -0.057 0.000 1.716 436 C HN 0.624 nan 8.230 nan 0.000 0.440 437 F N 1.090 120.982 119.950 -0.097 0.000 2.565 437 F HA 0.825 5.353 4.527 0.000 0.000 0.313 437 F C -0.332 175.325 175.800 -0.239 0.000 1.091 437 F CA 0.035 57.939 58.000 -0.161 0.000 0.915 437 F CB 1.776 40.536 39.000 -0.399 0.000 1.208 437 F HN 1.294 nan 8.300 nan 0.000 0.453 438 A N 3.740 125.800 122.820 -1.267 0.000 2.449 438 A HA 0.741 5.061 4.320 0.000 0.000 0.302 438 A C -1.789 174.909 177.584 -1.478 0.000 1.048 438 A CA -0.615 50.735 52.037 -1.144 0.000 0.708 438 A CB 1.205 19.685 19.000 -0.866 0.000 1.274 438 A HN 1.131 nan 8.150 nan 0.000 0.410 439 C N 3.362 121.994 119.300 -1.113 0.000 2.551 439 C HA 0.774 5.234 4.460 0.000 0.000 0.332 439 C C -1.185 173.617 174.990 -0.314 0.000 1.139 439 C CA -0.540 58.044 59.018 -0.722 0.000 1.328 439 C CB -0.470 26.908 27.740 -0.604 0.000 1.903 439 C HN 0.722 nan 8.230 nan 0.000 0.459 440 I N 6.169 126.590 120.570 -0.247 0.000 2.404 440 I HA 0.472 4.643 4.170 0.000 0.000 0.293 440 I C -0.641 175.463 176.117 -0.022 0.000 0.992 440 I CA -0.481 60.748 61.300 -0.119 0.000 1.149 440 I CB 1.563 39.375 38.000 -0.313 0.000 1.315 440 I HN 0.469 nan 8.210 nan 0.000 0.446 441 L N 7.354 128.611 121.223 0.057 0.000 2.319 441 L HA 0.539 4.879 4.340 0.000 0.000 0.281 441 L C -0.855 176.059 176.870 0.072 0.000 1.005 441 L CA -0.498 54.389 54.840 0.078 0.000 0.828 441 L CB 1.368 43.497 42.059 0.117 0.000 1.227 441 L HN 0.417 nan 8.230 nan 0.000 0.415 442 L N 3.335 124.597 121.223 0.064 0.000 2.324 442 L HA 0.673 5.013 4.340 0.000 0.000 0.274 442 L C -0.051 176.877 176.870 0.097 0.000 1.012 442 L CA 0.016 54.892 54.840 0.059 0.000 0.859 442 L CB 1.465 43.542 42.059 0.031 0.000 1.224 442 L HN 0.703 nan 8.230 nan 0.000 0.429 443 S N 0.550 116.317 115.700 0.111 0.000 2.671 443 S HA 0.422 4.893 4.470 0.000 0.000 0.270 443 S C -1.292 173.354 174.600 0.076 0.000 1.166 443 S CA -0.708 57.613 58.200 0.202 0.000 0.868 443 S CB 1.192 64.599 63.200 0.345 0.000 1.190 443 S HN 0.573 nan 8.310 nan 0.000 0.494 444 H N -0.009 119.098 119.070 0.063 0.000 2.547 444 H HA 0.632 5.188 4.556 0.000 0.000 0.362 444 H C 0.519 175.963 175.328 0.194 0.000 1.181 444 H CA 0.825 56.804 56.048 -0.114 0.000 1.376 444 H CB 1.144 30.481 29.762 -0.708 0.000 1.488 444 H HN 0.892 nan 8.280 nan 0.000 0.583 445 G N 0.759 109.775 108.800 0.360 0.000 2.660 445 G HA2 0.440 4.400 3.960 0.000 0.000 0.290 445 G HA3 0.440 4.400 3.960 0.000 0.000 0.290 445 G C -1.268 173.771 174.900 0.233 0.000 1.432 445 G CA -0.604 44.684 45.100 0.314 0.000 0.807 445 G HN 0.522 nan 8.290 nan 0.000 0.485 446 E N -0.590 119.683 120.200 0.122 0.000 2.433 446 E HA 0.275 4.626 4.350 0.000 0.000 0.273 446 E C -0.861 175.753 176.600 0.022 0.000 0.950 446 E CA -0.854 55.588 56.400 0.069 0.000 0.796 446 E CB 2.598 32.326 29.700 0.047 0.000 1.330 446 E HN 0.506 nan 8.360 nan 0.000 0.455 447 E N 0.954 121.160 120.200 0.011 0.000 2.585 447 E HA -0.137 4.214 4.350 0.000 0.000 0.252 447 E C -0.419 176.171 176.600 -0.017 0.000 0.981 447 E CA 0.932 57.332 56.400 -0.001 0.000 0.943 447 E CB -0.171 29.527 29.700 -0.003 0.000 0.923 447 E HN 0.571 nan 8.360 nan 0.000 0.486 448 N N 0.346 119.036 118.700 -0.018 0.000 2.936 448 N HA -0.248 4.492 4.740 0.000 0.000 0.236 448 N C -0.641 174.845 175.510 -0.040 0.000 0.930 448 N CA 0.606 53.637 53.050 -0.031 0.000 0.966 448 N CB -0.770 37.696 38.487 -0.035 0.000 1.090 448 N HN 0.290 nan 8.380 nan 0.000 0.592 449 V N -2.193 117.697 119.914 -0.041 0.000 3.130 449 V HA 0.846 4.966 4.120 0.000 0.000 0.310 449 V C -0.347 175.725 176.094 -0.036 0.000 1.158 449 V CA -0.981 61.281 62.300 -0.063 0.000 1.029 449 V CB 2.772 34.520 31.823 -0.125 0.000 1.057 449 V HN 0.109 nan 8.190 nan 0.000 0.436 450 I N 1.245 121.798 120.570 -0.029 0.000 2.730 450 I HA 0.597 4.767 4.170 0.000 0.000 0.298 450 I C -1.429 174.726 176.117 0.064 0.000 1.089 450 I CA -0.967 60.371 61.300 0.063 0.000 1.041 450 I CB 2.431 40.493 38.000 0.103 0.000 1.235 450 I HN 0.811 nan 8.210 nan 0.000 0.423 451 Y N 4.071 124.447 120.300 0.127 0.000 2.304 451 Y HA 0.519 5.069 4.550 0.000 0.000 0.328 451 Y C 0.897 176.994 175.900 0.327 0.000 1.123 451 Y CA 0.189 58.402 58.100 0.189 0.000 1.218 451 Y CB 1.540 40.072 38.460 0.119 0.000 1.207 451 Y HN 0.553 nan 8.280 nan 0.000 0.495 452 G N 1.646 110.711 108.800 0.441 0.000 2.601 452 G HA2 0.286 4.246 3.960 0.000 0.000 0.317 452 G HA3 0.286 4.246 3.960 0.000 0.000 0.317 452 G C 0.227 175.371 174.900 0.407 0.000 1.246 452 G CA -0.894 44.392 45.100 0.310 0.000 1.012 452 G HN 0.749 nan 8.290 nan 0.000 0.494 453 K N -1.002 119.480 120.400 0.137 0.000 2.288 453 K HA -0.012 4.308 4.320 0.000 0.000 0.201 453 K C 1.155 177.890 176.600 0.224 0.000 1.048 453 K CA 1.362 57.716 56.287 0.112 0.000 0.956 453 K CB 0.083 32.515 32.500 -0.113 0.000 0.746 453 K HN 0.267 nan 8.250 nan 0.000 0.461 454 D N 0.803 121.306 120.400 0.170 0.000 2.084 454 D HA -0.021 4.619 4.640 0.000 0.000 0.194 454 D C 1.162 177.563 176.300 0.168 0.000 0.990 454 D CA 1.904 55.984 54.000 0.134 0.000 0.826 454 D CB 0.165 41.020 40.800 0.091 0.000 0.971 454 D HN 0.488 nan 8.370 nan 0.000 0.453 455 G N -1.493 107.433 108.800 0.211 0.000 2.593 455 G HA2 0.248 4.209 3.960 0.000 0.000 0.103 455 G HA3 0.248 4.209 3.960 0.000 0.000 0.103 455 G C -1.552 173.371 174.900 0.038 0.000 1.103 455 G CA -0.099 45.111 45.100 0.184 0.000 1.109 455 G HN 0.065 nan 8.290 nan 0.000 0.516 456 V N 0.550 120.368 119.914 -0.161 0.000 2.628 456 V HA 0.803 4.924 4.120 0.000 0.000 0.306 456 V C -0.217 175.792 176.094 -0.141 0.000 1.045 456 V CA 0.044 62.155 62.300 -0.314 0.000 0.905 456 V CB 1.706 33.210 31.823 -0.532 0.000 0.997 456 V HN 1.024 nan 8.190 nan 0.000 0.436 457 T N 5.768 120.258 114.554 -0.106 0.000 2.933 457 T HA 0.553 4.903 4.350 0.000 0.000 0.305 457 T C -3.034 171.635 174.700 -0.052 0.000 1.092 457 T CA -1.826 60.243 62.100 -0.053 0.000 1.008 457 T CB 2.239 71.103 68.868 -0.006 0.000 1.102 457 T HN 0.386 nan 8.240 nan 0.000 0.469 458 P HA 0.249 nan 4.420 nan 0.000 0.263 458 P C 0.865 178.136 177.300 -0.048 0.000 1.195 458 P CA 0.001 63.069 63.100 -0.054 0.000 0.762 458 P CB 0.258 31.924 31.700 -0.057 0.000 0.799 459 I N 2.866 123.406 120.570 -0.050 0.000 2.454 459 I HA -0.254 3.916 4.170 0.000 0.000 0.254 459 I C 2.254 178.309 176.117 -0.103 0.000 1.156 459 I CA 1.414 62.679 61.300 -0.059 0.000 1.433 459 I CB -0.282 37.684 38.000 -0.056 0.000 1.082 459 I HN 0.450 nan 8.210 nan 0.000 0.432 460 K N 0.942 121.282 120.400 -0.100 0.000 2.097 460 K HA -0.211 4.109 4.320 0.000 0.000 0.206 460 K C 1.494 178.011 176.600 -0.138 0.000 1.049 460 K CA 1.689 57.903 56.287 -0.121 0.000 0.933 460 K CB 0.015 32.457 32.500 -0.095 0.000 0.717 460 K HN 0.252 nan 8.250 nan 0.000 0.442 461 D N 0.835 121.163 120.400 -0.120 0.000 2.183 461 D HA -0.106 4.534 4.640 0.000 0.000 0.203 461 D C 2.000 178.182 176.300 -0.197 0.000 0.969 461 D CA 0.759 54.661 54.000 -0.163 0.000 0.842 461 D CB 0.042 40.779 40.800 -0.104 0.000 0.957 461 D HN 0.261 nan 8.370 nan 0.000 0.484 462 L N 0.809 121.997 121.223 -0.059 0.000 2.005 462 L HA -0.137 4.203 4.340 0.000 0.000 0.207 462 L C 2.718 179.670 176.870 0.137 0.000 1.072 462 L CA 1.688 56.588 54.840 0.099 0.000 0.744 462 L CB -0.879 41.246 42.059 0.110 0.000 0.895 462 L HN 0.120 nan 8.230 nan 0.000 0.433 463 T N -2.679 111.831 114.554 -0.073 0.000 2.995 463 T HA -0.010 4.341 4.350 0.000 0.000 0.269 463 T C 1.833 176.538 174.700 0.008 0.000 1.091 463 T CA 0.712 62.717 62.100 -0.157 0.000 1.128 463 T CB -0.188 68.263 68.868 -0.695 0.000 0.891 463 T HN 0.284 nan 8.240 nan 0.000 0.492 464 A N 1.558 124.291 122.820 -0.145 0.000 2.070 464 A HA -0.137 4.183 4.320 0.000 0.000 0.220 464 A C 2.148 179.626 177.584 -0.176 0.000 1.159 464 A CA 1.261 53.195 52.037 -0.172 0.000 0.656 464 A CB -0.998 17.853 19.000 -0.247 0.000 0.800 464 A HN 0.698 nan 8.150 nan 0.000 0.453 465 H N -1.531 117.481 119.070 -0.096 0.000 2.489 465 H HA -0.105 4.451 4.556 0.000 0.000 0.295 465 H C 0.564 175.599 175.328 -0.488 0.000 1.082 465 H CA 1.227 57.068 56.048 -0.344 0.000 1.295 465 H CB -0.216 29.207 29.762 -0.565 0.000 1.380 465 H HN 0.651 nan 8.280 nan 0.000 0.548 466 F N 0.527 120.512 119.950 0.059 0.000 2.639 466 F HA 0.216 4.743 4.527 0.000 0.000 0.300 466 F C 1.105 176.907 175.800 0.003 0.000 1.109 466 F CA -0.398 57.604 58.000 0.004 0.000 1.335 466 F CB 0.157 39.167 39.000 0.017 0.000 1.014 466 F HN -0.210 nan 8.300 nan 0.000 0.537 467 R N 0.178 120.739 120.500 0.103 0.000 2.734 467 R HA 0.120 4.460 4.340 0.000 0.000 0.266 467 R C 1.735 178.067 176.300 0.053 0.000 1.044 467 R CA 0.453 56.591 56.100 0.064 0.000 1.128 467 R CB 0.141 30.449 30.300 0.014 0.000 1.010 467 R HN 0.352 nan 8.270 nan 0.000 0.461 468 G N 1.554 110.385 108.800 0.051 0.000 2.485 468 G HA2 -0.303 3.657 3.960 0.000 0.000 0.221 468 G HA3 -0.303 3.657 3.960 0.000 0.000 0.221 468 G C 0.825 175.743 174.900 0.031 0.000 1.115 468 G CA 1.170 46.297 45.100 0.046 0.000 0.751 468 G HN 0.810 nan 8.290 nan 0.000 0.567 469 D N -0.557 119.854 120.400 0.019 0.000 2.350 469 D HA 0.029 4.670 4.640 0.000 0.000 0.213 469 D C 1.902 178.202 176.300 0.001 0.000 1.031 469 D CA 0.009 54.015 54.000 0.010 0.000 0.861 469 D CB -0.184 40.619 40.800 0.005 0.000 0.926 469 D HN 0.345 nan 8.370 nan 0.000 0.520 470 R N -0.809 119.688 120.500 -0.005 0.000 2.508 470 R HA 0.291 4.631 4.340 0.000 0.000 0.300 470 R C -0.237 176.041 176.300 -0.037 0.000 0.970 470 R CA -0.099 55.987 56.100 -0.024 0.000 1.102 470 R CB 0.727 31.004 30.300 -0.038 0.000 1.246 470 R HN 0.118 nan 8.270 nan 0.000 0.539 471 C N 0.903 120.197 119.300 -0.010 0.000 3.079 471 C HA 0.227 4.687 4.460 0.000 0.000 0.246 471 C C 1.100 176.112 174.990 0.037 0.000 1.025 471 C CA -0.733 58.286 59.018 0.002 0.000 1.081 471 C CB -0.279 27.453 27.740 -0.014 0.000 1.757 471 C HN 0.412 nan 8.230 nan 0.000 0.646 472 K N 0.536 120.959 120.400 0.037 0.000 2.218 472 K HA -0.158 4.162 4.320 0.000 0.000 0.205 472 K C 1.916 178.556 176.600 0.065 0.000 1.046 472 K CA 2.201 58.516 56.287 0.047 0.000 0.933 472 K CB 0.008 32.533 32.500 0.041 0.000 0.728 472 K HN 0.886 nan 8.250 nan 0.000 0.454 473 T N -1.192 113.413 114.554 0.085 0.000 3.072 473 T HA 0.003 4.353 4.350 0.000 0.000 0.266 473 T C 1.490 176.251 174.700 0.101 0.000 1.127 473 T CA 0.592 62.761 62.100 0.114 0.000 1.107 473 T CB 0.018 68.980 68.868 0.156 0.000 0.910 473 T HN 0.111 nan 8.240 nan 0.000 0.513 474 L N 0.026 121.281 121.223 0.054 0.000 2.808 474 L HA 0.450 4.790 4.340 0.000 0.000 0.246 474 L C 0.312 177.188 176.870 0.011 0.000 1.153 474 L CA -0.594 54.239 54.840 -0.011 0.000 0.956 474 L CB 0.278 42.289 42.059 -0.081 0.000 1.270 474 L HN 0.228 nan 8.230 nan 0.000 0.528 475 L N 1.403 122.652 121.223 0.044 0.000 2.540 475 L HA -0.063 4.278 4.340 0.000 0.000 0.276 475 L C 1.016 177.929 176.870 0.071 0.000 1.212 475 L CA 1.017 55.893 54.840 0.059 0.000 0.893 475 L CB -0.248 41.849 42.059 0.064 0.000 1.138 475 L HN 0.313 nan 8.230 nan 0.000 0.491 476 E N 0.812 121.067 120.200 0.091 0.000 3.496 476 E HA -0.267 4.084 4.350 0.000 0.000 0.300 476 E C -0.474 176.208 176.600 0.137 0.000 0.877 476 E CA 0.860 57.348 56.400 0.146 0.000 1.050 476 E CB -1.024 28.765 29.700 0.149 0.000 1.532 476 E HN 0.639 nan 8.360 nan 0.000 0.447 477 K N 0.968 121.368 120.400 0.001 0.000 2.270 477 K HA 0.370 4.690 4.320 0.000 0.000 0.255 477 K C -2.527 173.910 176.600 -0.272 0.000 0.936 477 K CA -2.103 54.077 56.287 -0.178 0.000 0.809 477 K CB 1.805 34.191 32.500 -0.190 0.000 1.131 477 K HN -0.158 nan 8.250 nan 0.000 0.427 478 P HA 0.026 nan 4.420 nan 0.000 0.268 478 P C -1.233 175.969 177.300 -0.164 0.000 1.204 478 P CA -0.058 62.786 63.100 -0.425 0.000 0.768 478 P CB 0.547 31.860 31.700 -0.645 0.000 0.842 479 K N 3.401 123.768 120.400 -0.054 0.000 2.521 479 K HA 0.425 4.746 4.320 0.000 0.000 0.248 479 K C -0.345 176.226 176.600 -0.048 0.000 0.978 479 K CA -0.497 55.789 56.287 -0.001 0.000 0.947 479 K CB 0.980 33.569 32.500 0.148 0.000 1.165 479 K HN 0.412 nan 8.250 nan 0.000 0.445 480 L N 3.391 124.448 121.223 -0.277 0.000 2.307 480 L HA 0.549 4.889 4.340 0.000 0.000 0.282 480 L C -0.641 175.810 176.870 -0.698 0.000 1.051 480 L CA -0.759 53.871 54.840 -0.349 0.000 0.804 480 L CB 0.374 42.316 42.059 -0.194 0.000 1.197 480 L HN 0.385 nan 8.230 nan 0.000 0.431 481 F N 2.368 122.086 119.950 -0.386 0.000 2.539 481 F HA 0.476 5.003 4.527 0.000 0.000 0.328 481 F C -0.471 175.091 175.800 -0.396 0.000 1.148 481 F CA -0.399 57.440 58.000 -0.268 0.000 0.940 481 F CB 1.371 40.285 39.000 -0.143 0.000 1.194 481 F HN 0.140 nan 8.300 nan 0.000 0.438 482 F N 4.408 124.352 119.950 -0.011 0.000 2.415 482 F HA 0.615 5.143 4.527 0.000 0.000 0.348 482 F C -0.022 175.787 175.800 0.015 0.000 1.119 482 F CA -0.923 57.074 58.000 -0.005 0.000 1.069 482 F CB 1.174 40.135 39.000 -0.065 0.000 1.124 482 F HN 0.182 nan 8.300 nan 0.000 0.472 483 I N 3.237 123.902 120.570 0.158 0.000 2.439 483 I HA 0.239 4.409 4.170 0.000 0.000 0.283 483 I C -0.819 175.356 176.117 0.096 0.000 1.023 483 I CA -0.888 60.482 61.300 0.116 0.000 1.100 483 I CB 1.784 39.835 38.000 0.086 0.000 1.238 483 I HN 0.411 nan 8.210 nan 0.000 0.445 484 Q N 6.493 126.345 119.800 0.086 0.000 2.465 484 Q HA 0.787 5.128 4.340 0.000 0.000 0.237 484 Q C -1.230 174.804 176.000 0.057 0.000 1.051 484 Q CA -0.330 55.511 55.803 0.064 0.000 0.874 484 Q CB 1.228 29.996 28.738 0.049 0.000 1.207 484 Q HN 0.771 nan 8.270 nan 0.000 0.508 485 A N 2.187 125.041 122.820 0.058 0.000 2.599 485 A HA 0.555 4.875 4.320 0.000 0.000 0.294 485 A C -0.792 176.832 177.584 0.067 0.000 1.055 485 A CA -0.769 51.309 52.037 0.067 0.000 0.683 485 A CB 0.442 19.501 19.000 0.100 0.000 1.278 485 A HN 0.674 nan 8.150 nan 0.000 0.412 486 C N 0.179 119.529 119.300 0.083 0.000 2.649 486 C HA 0.547 5.007 4.460 0.000 0.000 0.377 486 C C 1.461 176.493 174.990 0.071 0.000 1.321 486 C CA -0.202 58.861 59.018 0.074 0.000 2.368 486 C CB 0.035 27.826 27.740 0.085 0.000 2.597 486 C HN 0.840 nan 8.230 nan 0.000 0.678 487 R N 0.655 121.185 120.500 0.051 0.000 2.592 487 R HA 0.440 4.781 4.340 0.000 0.000 0.439 487 R C 0.303 176.621 176.300 0.029 0.000 0.995 487 R CA 0.301 56.424 56.100 0.038 0.000 1.141 487 R CB 0.636 30.952 30.300 0.027 0.000 1.495 487 R HN 1.023 nan 8.270 nan 0.000 0.579 488 G N 0.039 108.860 108.800 0.035 0.000 2.352 488 G HA2 -0.073 3.887 3.960 0.000 0.000 0.283 488 G HA3 -0.073 3.887 3.960 0.000 0.000 0.283 488 G C -0.145 174.770 174.900 0.025 0.000 1.308 488 G CA -0.160 44.956 45.100 0.026 0.000 0.892 488 G HN -0.029 nan 8.290 nan 0.000 0.504 489 T N -1.817 112.747 114.554 0.017 0.000 3.252 489 T HA 0.461 4.812 4.350 0.000 0.000 0.286 489 T C 0.204 174.910 174.700 0.011 0.000 1.013 489 T CA 0.116 62.224 62.100 0.014 0.000 0.914 489 T CB 0.314 69.187 68.868 0.008 0.000 1.131 489 T HN 0.493 nan 8.240 nan 0.000 0.529 490 E N 1.402 121.608 120.200 0.011 0.000 2.354 490 E HA 0.456 4.806 4.350 0.000 0.000 0.269 490 E C -0.625 175.981 176.600 0.010 0.000 1.036 490 E CA -0.366 56.039 56.400 0.009 0.000 0.876 490 E CB 1.130 30.835 29.700 0.008 0.000 1.009 490 E HN 0.409 nan 8.360 nan 0.000 0.416 491 L N 2.104 123.332 121.223 0.008 0.000 2.325 491 L HA 0.293 4.634 4.340 0.000 0.000 0.278 491 L C -0.018 176.857 176.870 0.008 0.000 1.023 491 L CA -0.734 54.111 54.840 0.009 0.000 0.811 491 L CB 1.410 43.474 42.059 0.007 0.000 1.249 491 L HN 0.439 nan 8.230 nan 0.000 0.431 492 D N 2.015 122.421 120.400 0.009 0.000 2.412 492 D HA 0.073 4.713 4.640 0.000 0.000 0.224 492 D C 0.089 176.394 176.300 0.008 0.000 1.093 492 D CA -0.199 53.806 54.000 0.009 0.000 0.850 492 D CB 1.350 42.156 40.800 0.010 0.000 1.046 492 D HN 0.496 nan 8.370 nan 0.000 0.507 493 D N 2.665 123.069 120.400 0.006 0.000 2.269 493 D HA 0.071 4.711 4.640 0.000 0.000 0.208 493 D C 1.288 177.591 176.300 0.006 0.000 0.963 493 D CA 0.719 54.723 54.000 0.006 0.000 0.864 493 D CB 0.294 41.097 40.800 0.005 0.000 0.936 493 D HN 0.742 nan 8.370 nan 0.000 0.505 494 G N 0.623 109.427 108.800 0.006 0.000 2.796 494 G HA2 -0.104 3.856 3.960 0.000 0.000 0.571 494 G HA3 -0.104 3.856 3.960 0.000 0.000 0.571 494 G C -0.834 174.069 174.900 0.005 0.000 1.370 494 G CA -0.194 44.910 45.100 0.006 0.000 0.856 494 G HN 0.274 nan 8.290 nan 0.000 0.538 495 I N -1.302 119.271 120.570 0.005 0.000 3.149 495 I HA 0.761 4.931 4.170 0.000 0.000 0.310 495 I C -0.471 175.648 176.117 0.004 0.000 1.343 495 I CA 0.188 61.490 61.300 0.004 0.000 0.955 495 I CB 1.752 39.754 38.000 0.004 0.000 1.309 495 I HN 1.508 nan 8.210 nan 0.000 0.478 496 Q N 0.000 119.802 119.800 0.004 0.000 2.315 496 Q HA 0.000 4.340 4.340 0.000 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 0.004 0.000 1.108 496 Q HN 0.000 nan 8.270 nan 0.000 0.481