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 3fdw_1_B DATA FIRST_RESID 354 DATA SEQUENCE IFVTGRIAFS LKYEQQTQSL VVHVKECHQL AYADEAKKRS NPYVKTYLLP DATA SEQUENCE DKSRQGKRKT SIKRDTVNPL YDETLRYEIP ESLLAQRTLQ FSVWHHGRFG DATA SEQUENCE RNTFLGEAEI QMDSWKLDKK LDHCLPLHGK 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 354 I HA 0.000 nan 4.170 nan 0.000 0.288 354 I C 0.000 176.187 176.117 0.116 0.000 1.063 354 I CA 0.000 61.357 61.300 0.095 0.000 1.566 354 I CB 0.000 38.029 38.000 0.048 0.000 1.214 355 F N 6.918 126.861 119.950 -0.010 0.000 2.375 355 F HA 0.512 4.532 4.527 -0.844 0.000 0.362 355 F C 0.042 175.810 175.800 -0.054 0.000 1.129 355 F CA -0.401 57.587 58.000 -0.020 0.000 1.154 355 F CB 0.652 39.639 39.000 -0.022 0.000 1.205 355 F HN 0.078 nan 8.300 nan 0.000 0.513 356 V N 5.643 125.353 119.914 -0.339 0.000 2.585 356 V HA 0.213 3.830 4.120 -0.838 0.000 0.296 356 V C 0.433 176.388 176.094 -0.231 0.000 1.035 356 V CA 0.524 62.665 62.300 -0.265 0.000 1.084 356 V CB 0.782 32.444 31.823 -0.269 0.000 0.953 356 V HN 0.902 nan 8.190 nan 0.000 0.483 357 T N 1.467 115.947 114.554 -0.124 0.000 2.865 357 T HA 0.877 4.724 4.350 -0.838 0.000 0.294 357 T C 0.007 174.642 174.700 -0.108 0.000 1.119 357 T CA -0.004 62.052 62.100 -0.073 0.000 1.007 357 T CB 1.816 70.676 68.868 -0.013 0.000 1.225 357 T HN 1.900 nan 8.240 nan 0.000 0.515 358 G N 0.756 109.507 108.800 -0.081 0.000 2.660 358 G HA2 0.126 3.583 3.960 -0.838 0.000 0.247 358 G HA3 0.126 3.583 3.960 -0.838 0.000 0.247 358 G C -1.098 173.784 174.900 -0.030 0.000 1.328 358 G CA -0.585 44.475 45.100 -0.067 0.000 0.884 358 G HN 0.922 nan 8.290 nan 0.000 0.531 359 R N -1.338 119.169 120.500 0.012 0.000 2.774 359 R HA 0.731 4.568 4.340 -0.838 0.000 0.272 359 R C -0.770 175.549 176.300 0.033 0.000 1.000 359 R CA -0.873 55.244 56.100 0.028 0.000 0.906 359 R CB 2.417 32.748 30.300 0.051 0.000 1.227 359 R HN 0.736 nan 8.270 nan 0.000 0.468 360 I N 0.935 121.518 120.570 0.021 0.000 2.465 360 I HA 0.600 4.267 4.170 -0.838 0.000 0.291 360 I C -1.043 175.092 176.117 0.029 0.000 1.014 360 I CA -0.521 60.790 61.300 0.019 0.000 1.093 360 I CB 1.635 39.600 38.000 -0.058 0.000 1.267 360 I HN 0.802 nan 8.210 nan 0.000 0.431 361 A N 7.264 130.101 122.820 0.028 0.000 2.317 361 A HA 0.872 4.689 4.320 -0.838 0.000 0.327 361 A C -1.052 176.560 177.584 0.046 0.000 1.178 361 A CA -0.337 51.674 52.037 -0.043 0.000 0.817 361 A CB 0.660 19.635 19.000 -0.041 0.000 1.189 361 A HN 0.744 nan 8.150 nan 0.000 0.489 362 F N -0.279 119.630 119.950 -0.068 0.000 2.773 362 F HA 0.773 4.797 4.527 -0.838 0.000 0.314 362 F C -0.318 175.554 175.800 0.121 0.000 1.160 362 F CA -0.481 57.498 58.000 -0.034 0.000 0.920 362 F CB 1.003 39.886 39.000 -0.194 0.000 1.323 362 F HN 0.692 nan 8.300 nan 0.000 0.457 363 S N 0.996 116.926 115.700 0.384 0.000 2.599 363 S HA 0.897 4.864 4.470 -0.838 0.000 0.287 363 S C -1.625 173.228 174.600 0.422 0.000 1.105 363 S CA -0.820 57.594 58.200 0.356 0.000 0.899 363 S CB 2.038 65.400 63.200 0.270 0.000 1.100 363 S HN 0.881 nan 8.310 nan 0.000 0.482 364 L N 1.045 122.491 121.223 0.372 0.000 2.410 364 L HA 0.851 4.688 4.340 -0.838 0.000 0.270 364 L C -0.110 176.999 176.870 0.398 0.000 0.983 364 L CA -0.572 54.395 54.840 0.212 0.000 0.822 364 L CB 1.989 43.895 42.059 -0.256 0.000 1.285 364 L HN 1.022 nan 8.230 nan 0.000 0.409 365 K N 1.942 122.551 120.400 0.349 0.000 2.469 365 K HA 0.587 4.404 4.320 -0.838 0.000 0.254 365 K C -1.912 174.977 176.600 0.483 0.000 0.939 365 K CA -0.635 55.917 56.287 0.442 0.000 0.812 365 K CB 2.011 34.668 32.500 0.262 0.000 1.301 365 K HN 0.487 nan 8.250 nan 0.000 0.433 366 Y N 2.108 122.653 120.300 0.409 0.000 2.417 366 Y HA 0.320 4.366 4.550 -0.839 0.000 0.336 366 Y C -0.209 175.793 175.900 0.169 0.000 0.961 366 Y CA -0.757 57.515 58.100 0.286 0.000 1.215 366 Y CB 1.036 39.683 38.460 0.312 0.000 1.120 366 Y HN 0.731 nan 8.280 nan 0.000 0.499 367 E N 5.510 125.574 120.200 -0.226 0.000 2.003 367 E HA -0.009 3.838 4.350 -0.838 0.000 0.279 367 E C 0.517 176.884 176.600 -0.389 0.000 1.132 367 E CA -0.093 56.184 56.400 -0.205 0.000 0.888 367 E CB 1.122 30.748 29.700 -0.123 0.000 1.056 367 E HN 0.822 nan 8.360 nan 0.000 0.399 368 Q N 2.514 122.202 119.800 -0.187 0.000 2.124 368 Q HA -0.262 3.575 4.340 -0.838 0.000 0.202 368 Q C 2.628 178.589 176.000 -0.066 0.000 0.977 368 Q CA 2.253 58.005 55.803 -0.085 0.000 0.850 368 Q CB 0.054 28.833 28.738 0.069 0.000 0.901 368 Q HN 0.712 nan 8.270 nan 0.000 0.429 369 Q N -0.850 118.920 119.800 -0.051 0.000 2.234 369 Q HA -0.116 3.721 4.340 -0.838 0.000 0.206 369 Q C 1.621 177.595 176.000 -0.044 0.000 0.980 369 Q CA 1.894 57.679 55.803 -0.031 0.000 0.869 369 Q CB -1.055 27.671 28.738 -0.020 0.000 0.912 369 Q HN 0.637 nan 8.270 nan 0.000 0.436 370 T N -1.496 113.010 114.554 -0.081 0.000 3.231 370 T HA 0.342 4.189 4.350 -0.838 0.000 0.292 370 T C 0.482 175.119 174.700 -0.105 0.000 1.001 370 T CA 0.242 62.298 62.100 -0.074 0.000 0.920 370 T CB 0.296 69.126 68.868 -0.063 0.000 1.140 370 T HN 0.263 nan 8.240 nan 0.000 0.525 371 Q N 1.941 121.651 119.800 -0.150 0.000 2.413 371 Q HA -0.147 3.690 4.340 -0.838 0.000 0.364 371 Q C -0.129 175.755 176.000 -0.193 0.000 1.359 371 Q CA 1.237 56.936 55.803 -0.173 0.000 1.097 371 Q CB -2.185 26.554 28.738 0.002 0.000 1.286 371 Q HN 1.061 nan 8.270 nan 0.000 0.358 372 S N -1.372 114.084 115.700 -0.407 0.000 2.543 372 S HA 0.577 4.544 4.470 -0.838 0.000 0.273 372 S C -0.736 173.800 174.600 -0.106 0.000 1.152 372 S CA -1.243 56.873 58.200 -0.140 0.000 0.910 372 S CB 1.865 65.040 63.200 -0.042 0.000 1.105 372 S HN 0.222 nan 8.310 nan 0.000 0.465 373 L N 3.115 124.463 121.223 0.208 0.000 2.418 373 L HA 0.572 4.409 4.340 -0.838 0.000 0.274 373 L C -0.878 176.087 176.870 0.157 0.000 1.135 373 L CA 0.179 55.195 54.840 0.293 0.000 0.870 373 L CB 0.586 42.834 42.059 0.315 0.000 1.154 373 L HN 0.635 nan 8.230 nan 0.000 0.462 374 V N 6.508 126.504 119.914 0.136 0.000 2.328 374 V HA 0.335 3.953 4.120 -0.838 0.000 0.278 374 V C -0.173 175.999 176.094 0.131 0.000 1.021 374 V CA -0.679 61.682 62.300 0.102 0.000 0.838 374 V CB 1.381 33.258 31.823 0.089 0.000 0.999 374 V HN 0.515 nan 8.190 nan 0.000 0.447 375 V N 4.747 124.725 119.914 0.106 0.000 2.318 375 V HA 0.277 3.894 4.120 -0.838 0.000 0.271 375 V C -0.174 176.040 176.094 0.201 0.000 1.030 375 V CA -0.598 61.789 62.300 0.144 0.000 0.844 375 V CB 0.790 32.647 31.823 0.057 0.000 1.015 375 V HN 0.904 nan 8.190 nan 0.000 0.460 376 H N 4.396 123.566 119.070 0.167 0.000 2.705 376 H HA 0.467 4.523 4.556 -0.835 0.000 0.291 376 H C -0.496 174.952 175.328 0.200 0.000 1.085 376 H CA -0.331 55.807 56.048 0.149 0.000 1.357 376 H CB 1.208 31.050 29.762 0.133 0.000 1.419 376 H HN 0.419 nan 8.280 nan 0.000 0.462 377 V N 7.505 127.303 119.914 -0.193 0.000 2.427 377 V HA 0.057 3.674 4.120 -0.838 0.000 0.268 377 V C 1.005 176.967 176.094 -0.221 0.000 1.046 377 V CA -0.094 62.135 62.300 -0.118 0.000 0.970 377 V CB 0.860 32.618 31.823 -0.109 0.000 1.001 377 V HN 0.885 nan 8.190 nan 0.000 0.476 378 K N 3.438 123.807 120.400 -0.051 0.000 2.029 378 K HA 0.160 3.977 4.320 -0.838 0.000 0.205 378 K C 0.563 177.247 176.600 0.140 0.000 1.042 378 K CA 0.868 57.166 56.287 0.019 0.000 0.949 378 K CB 0.315 32.859 32.500 0.073 0.000 0.740 378 K HN 0.877 nan 8.250 nan 0.000 0.442 379 E N -0.885 119.426 120.200 0.184 0.000 2.389 379 E HA 0.186 4.033 4.350 -0.838 0.000 0.281 379 E C -1.702 175.007 176.600 0.181 0.000 1.111 379 E CA -0.923 55.590 56.400 0.188 0.000 0.869 379 E CB 0.853 30.595 29.700 0.070 0.000 1.259 379 E HN 0.066 nan 8.360 nan 0.000 0.434 380 C N 1.372 120.782 119.300 0.183 0.000 2.470 380 C HA 0.725 4.682 4.460 -0.838 0.000 0.341 380 C C -0.734 174.334 174.990 0.130 0.000 1.190 380 C CA -0.346 58.753 59.018 0.135 0.000 1.904 380 C CB 0.813 28.632 27.740 0.132 0.000 2.354 380 C HN 0.762 nan 8.230 nan 0.000 0.509 381 H N 0.473 119.535 119.070 -0.012 0.000 2.667 381 H HA 0.350 4.405 4.556 -0.835 0.000 0.353 381 H C -0.420 174.879 175.328 -0.048 0.000 1.072 381 H CA 0.033 56.064 56.048 -0.029 0.000 1.214 381 H CB 0.731 30.478 29.762 -0.025 0.000 1.600 381 H HN 0.747 nan 8.280 nan 0.000 0.527 382 Q N 3.241 122.729 119.800 -0.520 0.000 2.463 382 Q HA -0.192 3.645 4.340 -0.838 0.000 0.299 382 Q C -0.524 175.320 176.000 -0.260 0.000 1.353 382 Q CA 0.433 55.980 55.803 -0.427 0.000 0.828 382 Q CB -1.076 27.390 28.738 -0.454 0.000 1.157 382 Q HN 0.595 nan 8.270 nan 0.000 0.436 383 L N 0.053 121.151 121.223 -0.209 0.000 2.482 383 L HA 0.260 4.097 4.340 -0.838 0.000 0.273 383 L C 1.137 177.853 176.870 -0.256 0.000 1.228 383 L CA 0.388 55.118 54.840 -0.183 0.000 0.827 383 L CB 0.157 42.143 42.059 -0.122 0.000 1.099 383 L HN 0.362 nan 8.230 nan 0.000 0.494 384 A N 1.691 124.383 122.820 -0.212 0.000 2.386 384 A HA 0.258 4.075 4.320 -0.838 0.000 0.246 384 A C -0.873 176.582 177.584 -0.215 0.000 1.089 384 A CA -0.166 51.736 52.037 -0.225 0.000 0.790 384 A CB -0.035 18.907 19.000 -0.097 0.000 1.042 384 A HN 0.444 nan 8.150 nan 0.000 0.497 385 Y N 0.447 120.711 120.300 -0.060 0.000 2.393 385 Y HA 0.368 4.402 4.550 -0.860 0.000 0.338 385 Y C 1.355 177.176 175.900 -0.130 0.000 1.029 385 Y CA 0.125 58.172 58.100 -0.087 0.000 1.239 385 Y CB 0.755 39.175 38.460 -0.067 0.000 1.170 385 Y HN 0.703 nan 8.280 nan 0.000 0.515 386 A N 1.775 124.537 122.820 -0.097 0.000 1.970 386 A HA -0.079 3.738 4.320 -0.838 0.000 0.216 386 A C 0.708 178.167 177.584 -0.209 0.000 1.170 386 A CA 1.136 53.008 52.037 -0.275 0.000 0.645 386 A CB -0.032 18.465 19.000 -0.838 0.000 0.816 386 A HN 0.662 nan 8.150 nan 0.000 0.447 387 D N -0.535 119.757 120.400 -0.180 0.000 2.472 387 D HA 0.278 4.415 4.640 -0.838 0.000 0.234 387 D C 0.662 176.916 176.300 -0.077 0.000 1.088 387 D CA -0.222 53.721 54.000 -0.094 0.000 0.882 387 D CB 1.103 41.857 40.800 -0.078 0.000 1.037 387 D HN 0.102 nan 8.370 nan 0.000 0.520 388 E N 3.393 123.572 120.200 -0.035 0.000 2.023 388 E HA -0.157 3.690 4.350 -0.838 0.000 0.196 388 E C 1.751 178.277 176.600 -0.123 0.000 1.003 388 E CA 1.732 58.105 56.400 -0.044 0.000 0.809 388 E CB -0.379 29.328 29.700 0.011 0.000 0.755 388 E HN 0.539 nan 8.360 nan 0.000 0.449 389 A N 0.831 123.605 122.820 -0.077 0.000 1.883 389 A HA -0.349 3.468 4.320 -0.838 0.000 0.222 389 A C 2.450 179.959 177.584 -0.125 0.000 1.339 389 A CA 4.026 56.015 52.037 -0.080 0.000 0.692 389 A CB -1.562 17.409 19.000 -0.048 0.000 0.845 389 A HN 0.413 nan 8.150 nan 0.000 0.467 390 K N -1.916 118.410 120.400 -0.124 0.000 2.555 390 K HA 0.363 4.180 4.320 -0.838 0.000 0.193 390 K C 1.297 177.746 176.600 -0.252 0.000 1.032 390 K CA 2.331 58.534 56.287 -0.140 0.000 1.004 390 K CB -1.770 30.680 32.500 -0.083 0.000 0.804 390 K HN 2.043 nan 8.250 nan 0.000 0.496 391 K N -0.051 120.084 120.400 -0.441 0.000 3.162 391 K HA -0.162 3.655 4.320 -0.838 0.000 0.268 391 K C -0.074 176.176 176.600 -0.583 0.000 1.062 391 K CA 1.628 57.320 56.287 -0.992 0.000 0.769 391 K CB -2.876 29.164 32.500 -0.767 0.000 1.274 391 K HN 1.029 nan 8.250 nan 0.000 0.478 392 R N -0.071 120.300 120.500 -0.214 0.000 2.673 392 R HA 0.737 4.574 4.340 -0.838 0.000 0.281 392 R C -1.013 175.338 176.300 0.086 0.000 0.991 392 R CA 0.011 56.122 56.100 0.019 0.000 0.896 392 R CB 1.912 32.216 30.300 0.007 0.000 1.201 392 R HN 0.357 nan 8.270 nan 0.000 0.457 393 S N 2.185 117.989 115.700 0.174 0.000 2.549 393 S HA 0.477 4.444 4.470 -0.838 0.000 0.280 393 S C -1.420 173.391 174.600 0.351 0.000 1.109 393 S CA -0.934 57.411 58.200 0.241 0.000 0.905 393 S CB 1.617 64.911 63.200 0.157 0.000 1.081 393 S HN 0.630 nan 8.310 nan 0.000 0.477 394 N N 3.311 122.333 118.700 0.537 0.000 2.851 394 N HA 0.331 4.568 4.740 -0.838 0.000 0.248 394 N C -2.992 172.702 175.510 0.307 0.000 1.221 394 N CA -1.096 52.129 53.050 0.292 0.000 0.847 394 N CB 1.563 40.155 38.487 0.174 0.000 1.150 394 N HN 0.332 nan 8.380 nan 0.000 0.507 395 P HA 0.290 nan 4.420 nan 0.000 0.288 395 P C -1.120 176.439 177.300 0.431 0.000 1.267 395 P CA -0.302 62.974 63.100 0.292 0.000 0.815 395 P CB 0.864 32.700 31.700 0.226 0.000 0.989 396 Y N -0.128 120.329 120.300 0.261 0.000 2.605 396 Y HA 0.740 4.771 4.550 -0.865 0.000 0.343 396 Y C -1.244 174.702 175.900 0.077 0.000 1.036 396 Y CA -1.577 56.621 58.100 0.164 0.000 1.065 396 Y CB 0.861 39.372 38.460 0.086 0.000 1.288 396 Y HN 0.040 nan 8.280 nan 0.000 0.481 397 V N 2.466 122.346 119.914 -0.056 0.000 2.483 397 V HA 0.466 4.083 4.120 -0.838 0.000 0.295 397 V C -0.498 175.636 176.094 0.067 0.000 1.035 397 V CA -0.919 61.332 62.300 -0.082 0.000 0.896 397 V CB 1.405 33.082 31.823 -0.243 0.000 0.986 397 V HN 0.832 nan 8.190 nan 0.000 0.447 398 K N 2.772 123.240 120.400 0.112 0.000 2.318 398 K HA 0.785 4.602 4.320 -0.838 0.000 0.249 398 K C -0.579 175.954 176.600 -0.112 0.000 0.942 398 K CA -0.384 55.913 56.287 0.017 0.000 0.808 398 K CB 2.222 34.755 32.500 0.054 0.000 1.189 398 K HN 0.832 nan 8.250 nan 0.000 0.428 399 T N -0.176 114.212 114.554 -0.276 0.000 2.887 399 T HA 0.521 4.368 4.350 -0.838 0.000 0.288 399 T C -1.099 173.377 174.700 -0.373 0.000 1.021 399 T CA -0.619 61.276 62.100 -0.341 0.000 1.000 399 T CB 0.703 69.352 68.868 -0.366 0.000 1.034 399 T HN 0.447 nan 8.240 nan 0.000 0.467 400 Y N 0.266 120.517 120.300 -0.081 0.000 2.512 400 Y HA 0.539 4.585 4.550 -0.840 0.000 0.348 400 Y C -0.270 175.466 175.900 -0.274 0.000 0.990 400 Y CA -1.497 56.553 58.100 -0.083 0.000 1.033 400 Y CB 2.137 40.559 38.460 -0.063 0.000 1.259 400 Y HN 0.614 nan 8.280 nan 0.000 0.461 401 L N 4.405 125.466 121.223 -0.271 0.000 2.315 401 L HA 0.334 4.171 4.340 -0.838 0.000 0.278 401 L C -0.598 176.165 176.870 -0.177 0.000 1.088 401 L CA -0.230 54.392 54.840 -0.364 0.000 0.899 401 L CB -0.066 41.615 42.059 -0.629 0.000 1.277 401 L HN 0.483 nan 8.230 nan 0.000 0.431 402 L N 5.682 126.836 121.223 -0.116 0.000 2.483 402 L HA 0.094 3.931 4.340 -0.838 0.000 0.276 402 L C -1.179 175.631 176.870 -0.101 0.000 1.213 402 L CA -0.970 53.810 54.840 -0.100 0.000 0.843 402 L CB 0.340 42.352 42.059 -0.079 0.000 1.107 402 L HN 0.403 nan 8.230 nan 0.000 0.487 403 P HA 0.012 nan 4.420 nan 0.000 0.261 403 P C -0.279 176.945 177.300 -0.126 0.000 1.352 403 P CA -0.044 62.994 63.100 -0.103 0.000 0.891 403 P CB 0.148 31.800 31.700 -0.080 0.000 1.383 404 D N 1.308 121.639 120.400 -0.115 0.000 2.383 404 D HA 0.059 4.196 4.640 -0.838 0.000 0.245 404 D C 0.516 176.717 176.300 -0.166 0.000 1.263 404 D CA 0.122 54.060 54.000 -0.103 0.000 0.936 404 D CB 0.356 41.122 40.800 -0.057 0.000 1.053 404 D HN -0.050 nan 8.370 nan 0.000 0.507 405 K N 1.358 121.576 120.400 -0.304 0.000 2.399 405 K HA 0.096 3.913 4.320 -0.838 0.000 0.204 405 K C 0.526 176.945 176.600 -0.300 0.000 1.023 405 K CA -0.338 55.531 56.287 -0.697 0.000 1.127 405 K CB 0.414 32.498 32.500 -0.694 0.000 0.856 405 K HN 0.415 nan 8.250 nan 0.000 0.514 406 S N 0.016 115.670 115.700 -0.078 0.000 2.566 406 S HA 0.051 4.018 4.470 -0.838 0.000 0.280 406 S C 1.581 176.261 174.600 0.133 0.000 1.343 406 S CA 0.010 58.221 58.200 0.018 0.000 1.036 406 S CB 1.327 64.541 63.200 0.023 0.000 0.866 406 S HN 0.418 nan 8.310 nan 0.000 0.526 407 R N 1.467 122.026 120.500 0.098 0.000 2.120 407 R HA -0.116 3.721 4.340 -0.838 0.000 0.234 407 R C 2.289 178.648 176.300 0.098 0.000 1.123 407 R CA 2.077 58.242 56.100 0.108 0.000 0.975 407 R CB -1.770 28.558 30.300 0.046 0.000 0.866 407 R HN 1.011 nan 8.270 nan 0.000 0.446 408 Q N -0.910 118.938 119.800 0.081 0.000 2.403 408 Q HA 0.161 3.998 4.340 -0.838 0.000 0.203 408 Q C 1.585 177.653 176.000 0.113 0.000 0.932 408 Q CA 0.775 56.618 55.803 0.067 0.000 0.945 408 Q CB 0.194 28.958 28.738 0.043 0.000 1.045 408 Q HN 0.367 nan 8.270 nan 0.000 0.511 409 G N 0.881 109.784 108.800 0.172 0.000 3.371 409 G HA2 0.045 3.502 3.960 -0.838 0.000 0.248 409 G HA3 0.045 3.502 3.960 -0.838 0.000 0.248 409 G C -0.325 174.800 174.900 0.374 0.000 1.161 409 G CA -0.511 44.747 45.100 0.263 0.000 0.796 409 G HN 0.232 nan 8.290 nan 0.000 0.539 410 K N 0.802 121.324 120.400 0.204 0.000 2.159 410 K HA 0.566 4.383 4.320 -0.838 0.000 0.266 410 K C -0.320 176.209 176.600 -0.119 0.000 0.975 410 K CA -0.776 55.480 56.287 -0.052 0.000 0.865 410 K CB 0.949 33.405 32.500 -0.072 0.000 1.087 410 K HN -0.110 nan 8.250 nan 0.000 0.446 411 R N 2.819 123.187 120.500 -0.221 0.000 2.807 411 R HA 0.466 4.303 4.340 -0.838 0.000 0.276 411 R C -0.980 175.197 176.300 -0.206 0.000 0.979 411 R CA -0.892 55.055 56.100 -0.255 0.000 0.928 411 R CB 1.832 31.882 30.300 -0.416 0.000 1.191 411 R HN 0.919 nan 8.270 nan 0.000 0.471 412 K N -1.324 118.981 120.400 -0.157 0.000 2.551 412 K HA 0.381 4.198 4.320 -0.838 0.000 0.269 412 K C -0.492 176.054 176.600 -0.091 0.000 0.949 412 K CA -0.757 55.479 56.287 -0.086 0.000 0.849 412 K CB 1.777 34.244 32.500 -0.055 0.000 1.411 412 K HN 0.604 nan 8.250 nan 0.000 0.432 413 T N -1.171 113.340 114.554 -0.072 0.000 2.824 413 T HA 0.284 4.131 4.350 -0.838 0.000 0.277 413 T C 0.725 175.423 174.700 -0.005 0.000 0.975 413 T CA -0.279 61.774 62.100 -0.080 0.000 0.966 413 T CB 0.885 69.576 68.868 -0.295 0.000 1.054 413 T HN 0.736 nan 8.240 nan 0.000 0.533 414 S N 0.139 115.874 115.700 0.058 0.000 2.617 414 S HA 0.422 4.389 4.470 -0.838 0.000 0.255 414 S C 0.108 174.815 174.600 0.179 0.000 1.318 414 S CA -0.939 57.294 58.200 0.054 0.000 0.978 414 S CB -0.381 62.858 63.200 0.066 0.000 0.961 414 S HN 0.679 nan 8.310 nan 0.000 0.582 415 I N 1.015 121.649 120.570 0.105 0.000 2.359 415 I HA 0.373 4.040 4.170 -0.838 0.000 0.294 415 I C 0.113 176.330 176.117 0.166 0.000 0.987 415 I CA -0.839 60.575 61.300 0.190 0.000 1.225 415 I CB 1.249 39.280 38.000 0.052 0.000 1.366 415 I HN 0.419 nan 8.210 nan 0.000 0.466 416 K N 5.650 126.165 120.400 0.192 0.000 2.110 416 K HA 0.475 4.292 4.320 -0.838 0.000 0.263 416 K C -0.444 176.214 176.600 0.096 0.000 0.975 416 K CA -0.751 55.581 56.287 0.074 0.000 0.895 416 K CB 1.853 34.326 32.500 -0.045 0.000 1.060 416 K HN 0.538 nan 8.250 nan 0.000 0.448 417 R N 1.426 121.965 120.500 0.065 0.000 2.346 417 R HA 0.034 3.871 4.340 -0.838 0.000 0.311 417 R C -0.835 175.510 176.300 0.074 0.000 0.983 417 R CA -0.016 56.131 56.100 0.079 0.000 0.880 417 R CB 0.429 30.762 30.300 0.056 0.000 1.100 417 R HN 0.671 nan 8.270 nan 0.000 0.453 418 D N 1.904 122.365 120.400 0.103 0.000 2.904 418 D HA -0.194 3.943 4.640 -0.838 0.000 0.231 418 D C -1.676 174.670 176.300 0.078 0.000 1.185 418 D CA 1.830 55.885 54.000 0.092 0.000 0.783 418 D CB -0.423 40.413 40.800 0.060 0.000 0.961 418 D HN 0.568 nan 8.370 nan 0.000 0.409 419 T N -0.912 113.697 114.554 0.091 0.000 3.012 419 T HA 0.454 4.301 4.350 -0.838 0.000 0.330 419 T C 0.687 175.424 174.700 0.063 0.000 1.321 419 T CA -0.200 61.938 62.100 0.063 0.000 1.067 419 T CB 1.190 70.068 68.868 0.016 0.000 1.235 419 T HN 0.424 nan 8.240 nan 0.000 0.479 420 V N 1.232 121.167 119.914 0.035 0.000 3.621 420 V HA 0.540 4.157 4.120 -0.838 0.000 0.285 420 V C 0.467 176.524 176.094 -0.062 0.000 1.346 420 V CA -0.002 62.277 62.300 -0.036 0.000 1.104 420 V CB -0.327 31.410 31.823 -0.145 0.000 0.913 420 V HN 0.744 nan 8.190 nan 0.000 0.432 421 N N 2.315 120.998 118.700 -0.029 0.000 2.696 421 N HA 0.317 4.554 4.740 -0.838 0.000 0.308 421 N C -2.900 172.588 175.510 -0.038 0.000 1.915 421 N CA -0.787 52.261 53.050 -0.003 0.000 0.906 421 N CB 1.052 39.563 38.487 0.040 0.000 1.284 421 N HN 0.428 nan 8.380 nan 0.000 0.488 422 P HA 0.045 nan 4.420 nan 0.000 0.268 422 P C -0.273 176.799 177.300 -0.380 0.000 1.204 422 P CA -0.392 62.528 63.100 -0.301 0.000 0.768 422 P CB 1.217 32.658 31.700 -0.432 0.000 0.842 423 L N 4.578 125.567 121.223 -0.389 0.000 2.298 423 L HA 0.324 4.161 4.340 -0.838 0.000 0.284 423 L C -0.136 176.543 176.870 -0.320 0.000 1.013 423 L CA -0.400 54.299 54.840 -0.235 0.000 0.824 423 L CB 0.845 42.843 42.059 -0.101 0.000 1.221 423 L HN 0.222 nan 8.230 nan 0.000 0.418 424 Y N 0.747 121.050 120.300 0.005 0.000 2.382 424 Y HA 0.210 4.249 4.550 -0.852 0.000 0.292 424 Y C 0.642 176.532 175.900 -0.016 0.000 1.151 424 Y CA 0.005 58.102 58.100 -0.006 0.000 1.198 424 Y CB 0.155 38.601 38.460 -0.022 0.000 1.195 424 Y HN 0.548 nan 8.280 nan 0.000 0.530 425 D N 2.386 122.851 120.400 0.108 0.000 2.740 425 D HA -0.187 3.950 4.640 -0.838 0.000 0.231 425 D C -0.773 175.585 176.300 0.098 0.000 1.194 425 D CA 0.946 54.966 54.000 0.033 0.000 0.673 425 D CB -0.960 39.969 40.800 0.216 0.000 0.995 425 D HN 0.553 nan 8.370 nan 0.000 0.411 426 E N -0.380 119.783 120.200 -0.062 0.000 2.238 426 E HA 0.444 4.291 4.350 -0.838 0.000 0.267 426 E C -0.251 176.363 176.600 0.024 0.000 0.887 426 E CA -0.715 55.713 56.400 0.047 0.000 0.769 426 E CB 1.622 31.347 29.700 0.042 0.000 1.187 426 E HN -0.089 nan 8.360 nan 0.000 0.416 427 T N 2.917 117.564 114.554 0.154 0.000 2.795 427 T HA 0.425 4.272 4.350 -0.838 0.000 0.282 427 T C -0.066 174.646 174.700 0.021 0.000 0.980 427 T CA -0.567 61.632 62.100 0.165 0.000 1.012 427 T CB 0.452 69.433 68.868 0.189 0.000 0.936 427 T HN 0.186 nan 8.240 nan 0.000 0.457 428 L N 3.104 124.309 121.223 -0.031 0.000 2.334 428 L HA 0.692 4.529 4.340 -0.838 0.000 0.276 428 L C 0.179 176.942 176.870 -0.179 0.000 1.014 428 L CA -1.000 53.746 54.840 -0.155 0.000 0.815 428 L CB 1.962 43.892 42.059 -0.215 0.000 1.268 428 L HN 0.492 nan 8.230 nan 0.000 0.428 429 R N 1.940 122.273 120.500 -0.278 0.000 2.574 429 R HA 0.394 4.231 4.340 -0.838 0.000 0.288 429 R C -1.974 174.153 176.300 -0.288 0.000 1.004 429 R CA -0.546 55.440 56.100 -0.191 0.000 0.895 429 R CB 1.516 31.763 30.300 -0.088 0.000 1.191 429 R HN 0.497 nan 8.270 nan 0.000 0.444 430 Y N 2.982 123.278 120.300 -0.006 0.000 2.721 430 Y HA 0.138 4.183 4.550 -0.840 0.000 0.328 430 Y C -0.094 175.825 175.900 0.031 0.000 1.003 430 Y CA -0.745 57.358 58.100 0.005 0.000 1.275 430 Y CB 1.366 39.828 38.460 0.003 0.000 1.097 430 Y HN 0.594 nan 8.280 nan 0.000 0.514 431 E N 4.701 124.979 120.200 0.131 0.000 2.292 431 E HA 0.321 4.168 4.350 -0.838 0.000 0.265 431 E C -0.848 175.833 176.600 0.136 0.000 1.093 431 E CA -0.008 56.448 56.400 0.094 0.000 0.922 431 E CB 0.670 30.399 29.700 0.049 0.000 1.001 431 E HN 0.681 nan 8.360 nan 0.000 0.444 432 I N 3.728 124.399 120.570 0.168 0.000 2.753 432 I HA 0.351 4.018 4.170 -0.838 0.000 0.291 432 I C -2.774 173.493 176.117 0.250 0.000 1.425 432 I CA -2.763 58.644 61.300 0.177 0.000 1.039 432 I CB 2.210 40.313 38.000 0.171 0.000 1.349 432 I HN 0.521 nan 8.210 nan 0.000 0.430 433 P HA 0.077 nan 4.420 nan 0.000 0.271 433 P C -0.141 177.263 177.300 0.173 0.000 1.233 433 P CA 0.170 63.392 63.100 0.204 0.000 0.789 433 P CB 0.758 32.523 31.700 0.109 0.000 0.951 434 E N 0.671 120.933 120.200 0.103 0.000 2.158 434 E HA -0.112 3.735 4.350 -0.838 0.000 0.191 434 E C 2.314 178.849 176.600 -0.109 0.000 0.982 434 E CA 1.190 57.474 56.400 -0.193 0.000 0.823 434 E CB -0.384 29.118 29.700 -0.330 0.000 0.766 434 E HN 0.597 nan 8.360 nan 0.000 0.468 435 S N 0.925 116.605 115.700 -0.033 0.000 2.383 435 S HA -0.137 3.830 4.470 -0.838 0.000 0.229 435 S C 1.948 176.535 174.600 -0.022 0.000 1.030 435 S CA 1.054 59.239 58.200 -0.024 0.000 1.002 435 S CB -0.415 62.783 63.200 -0.004 0.000 0.829 435 S HN 0.119 nan 8.310 nan 0.000 0.467 436 L N -0.134 121.083 121.223 -0.010 0.000 2.240 436 L HA 0.040 3.877 4.340 -0.838 0.000 0.211 436 L C 2.361 179.217 176.870 -0.023 0.000 1.106 436 L CA 0.200 55.033 54.840 -0.010 0.000 0.793 436 L CB -0.364 41.697 42.059 0.003 0.000 0.927 436 L HN 0.338 nan 8.230 nan 0.000 0.446 437 L N 0.665 121.871 121.223 -0.029 0.000 2.127 437 L HA -0.167 3.670 4.340 -0.838 0.000 0.211 437 L C 2.594 179.455 176.870 -0.015 0.000 1.089 437 L CA 1.853 56.676 54.840 -0.028 0.000 0.757 437 L CB -0.627 41.401 42.059 -0.051 0.000 0.899 437 L HN 0.182 nan 8.230 nan 0.000 0.434 438 A N -1.647 121.161 122.820 -0.020 0.000 2.119 438 A HA -0.070 3.747 4.320 -0.838 0.000 0.217 438 A C 2.155 179.738 177.584 -0.001 0.000 1.153 438 A CA 1.454 53.489 52.037 -0.003 0.000 0.692 438 A CB -0.707 18.283 19.000 -0.017 0.000 0.799 438 A HN 0.550 nan 8.150 nan 0.000 0.458 439 Q N -0.260 119.532 119.800 -0.014 0.000 2.319 439 Q HA 0.194 4.031 4.340 -0.838 0.000 0.202 439 Q C 0.966 176.949 176.000 -0.028 0.000 0.896 439 Q CA -0.013 55.780 55.803 -0.018 0.000 0.942 439 Q CB -0.144 28.580 28.738 -0.022 0.000 1.083 439 Q HN 0.604 nan 8.270 nan 0.000 0.510 440 R N -0.328 120.151 120.500 -0.035 0.000 2.596 440 R HA 0.660 4.497 4.340 -0.838 0.000 0.267 440 R C -0.787 175.478 176.300 -0.058 0.000 1.026 440 R CA -0.466 55.595 56.100 -0.064 0.000 1.087 440 R CB 1.037 31.276 30.300 -0.103 0.000 1.132 440 R HN 0.163 nan 8.270 nan 0.000 0.531 441 T N 1.916 116.422 114.554 -0.080 0.000 2.840 441 T HA 0.251 4.098 4.350 -0.838 0.000 0.287 441 T C -0.698 173.924 174.700 -0.130 0.000 0.991 441 T CA -0.604 61.450 62.100 -0.076 0.000 0.964 441 T CB 1.124 69.963 68.868 -0.049 0.000 0.954 441 T HN 0.242 nan 8.240 nan 0.000 0.438 442 L N 4.448 125.567 121.223 -0.173 0.000 2.313 442 L HA 0.421 4.258 4.340 -0.838 0.000 0.282 442 L C 0.108 176.807 176.870 -0.287 0.000 1.092 442 L CA 0.269 54.930 54.840 -0.298 0.000 0.831 442 L CB 0.634 42.459 42.059 -0.390 0.000 1.159 442 L HN 0.603 nan 8.230 nan 0.000 0.442 443 Q N 4.727 124.361 119.800 -0.276 0.000 2.331 443 Q HA 0.373 4.210 4.340 -0.838 0.000 0.267 443 Q C -1.639 174.200 176.000 -0.270 0.000 1.006 443 Q CA -0.623 55.095 55.803 -0.142 0.000 0.818 443 Q CB 1.006 29.755 28.738 0.019 0.000 1.276 443 Q HN 0.603 nan 8.270 nan 0.000 0.450 444 F N 1.620 121.514 119.950 -0.093 0.000 2.404 444 F HA 0.426 4.446 4.527 -0.844 0.000 0.339 444 F C 0.453 176.242 175.800 -0.018 0.000 1.105 444 F CA -0.309 57.628 58.000 -0.105 0.000 1.087 444 F CB 1.884 40.762 39.000 -0.203 0.000 1.143 444 F HN 0.488 nan 8.300 nan 0.000 0.491 445 S N 1.218 117.028 115.700 0.182 0.000 2.541 445 S HA 0.835 4.802 4.470 -0.838 0.000 0.280 445 S C -1.322 173.239 174.600 -0.065 0.000 1.112 445 S CA -0.892 57.358 58.200 0.083 0.000 0.925 445 S CB 1.529 64.918 63.200 0.316 0.000 1.067 445 S HN 0.332 nan 8.310 nan 0.000 0.479 446 V N 1.829 121.484 119.914 -0.431 0.000 2.483 446 V HA 0.631 4.248 4.120 -0.838 0.000 0.295 446 V C -1.163 174.498 176.094 -0.721 0.000 1.035 446 V CA -0.456 61.603 62.300 -0.402 0.000 0.896 446 V CB 0.827 32.470 31.823 -0.300 0.000 0.986 446 V HN 0.967 nan 8.190 nan 0.000 0.447 447 W N 1.869 122.902 121.300 -0.446 0.000 3.022 447 W HA 0.532 4.642 4.660 -0.917 0.000 0.335 447 W C -0.388 176.015 176.519 -0.193 0.000 1.133 447 W CA -0.664 56.447 57.345 -0.389 0.000 1.219 447 W CB 1.276 30.309 29.460 -0.711 0.000 1.409 447 W HN 0.679 nan 8.180 nan 0.000 0.507 448 H N 1.384 120.556 119.070 0.170 0.000 2.604 448 H HA 0.244 4.890 4.556 0.150 0.000 0.306 448 H C -0.711 174.828 175.328 0.351 0.000 1.075 448 H CA -0.277 55.898 56.048 0.212 0.000 1.357 448 H CB 0.548 30.395 29.762 0.142 0.000 1.426 448 H HN 0.451 nan 8.280 nan 0.000 0.470 449 H N 4.216 123.208 119.070 -0.130 0.000 2.761 449 H HA 0.419 4.479 4.556 -0.827 0.000 0.284 449 H C 0.199 175.248 175.328 -0.463 0.000 1.105 449 H CA 0.309 56.303 56.048 -0.089 0.000 1.352 449 H CB 0.161 29.975 29.762 0.088 0.000 1.423 449 H HN 0.869 nan 8.280 nan 0.000 0.464 450 G N 3.778 112.167 108.800 -0.684 0.000 3.107 450 G HA2 0.221 3.678 3.960 -0.838 0.000 0.232 450 G HA3 0.221 3.678 3.960 -0.838 0.000 0.232 450 G C -0.687 174.035 174.900 -0.297 0.000 1.339 450 G CA -1.229 43.611 45.100 -0.435 0.000 1.033 450 G HN 0.691 nan 8.290 nan 0.000 0.567 451 R N -1.157 119.269 120.500 -0.124 0.000 2.566 451 R HA 0.038 3.875 4.340 -0.838 0.000 0.273 451 R C -0.011 176.212 176.300 -0.129 0.000 0.981 451 R CA 0.399 56.365 56.100 -0.223 0.000 1.091 451 R CB -0.359 29.847 30.300 -0.157 0.000 0.924 451 R HN 0.458 nan 8.270 nan 0.000 0.411 452 F N 1.935 121.854 119.950 -0.052 0.000 3.079 452 F HA -0.277 3.745 4.527 -0.842 0.000 0.285 452 F C 1.380 177.140 175.800 -0.067 0.000 0.819 452 F CA 1.517 59.494 58.000 -0.038 0.000 1.067 452 F CB -1.843 37.150 39.000 -0.013 0.000 1.263 452 F HN 0.945 nan 8.300 nan 0.000 0.458 453 G N -0.289 108.458 108.800 -0.089 0.000 2.159 453 G HA2 -0.395 3.062 3.960 -0.838 0.000 0.256 453 G HA3 -0.395 3.062 3.960 -0.838 0.000 0.256 453 G C 0.459 175.306 174.900 -0.089 0.000 0.977 453 G CA 0.099 45.084 45.100 -0.191 0.000 0.652 453 G HN 0.727 nan 8.290 nan 0.000 0.531 454 R N 0.599 121.094 120.500 -0.009 0.000 2.522 454 R HA 0.198 4.035 4.340 -0.838 0.000 0.284 454 R C -0.419 175.934 176.300 0.087 0.000 1.032 454 R CA -0.080 56.065 56.100 0.074 0.000 1.049 454 R CB 0.106 30.485 30.300 0.131 0.000 0.956 454 R HN 0.224 nan 8.270 nan 0.000 0.422 455 N N 2.690 121.501 118.700 0.185 0.000 2.419 455 N HA 0.184 4.421 4.740 -0.838 0.000 0.277 455 N C -1.136 174.671 175.510 0.495 0.000 1.006 455 N CA -0.189 53.059 53.050 0.331 0.000 0.923 455 N CB 2.166 40.830 38.487 0.295 0.000 1.140 455 N HN 0.493 nan 8.380 nan 0.000 0.488 456 T N 2.036 116.918 114.554 0.547 0.000 2.797 456 T HA 0.250 4.097 4.350 -0.838 0.000 0.279 456 T C -0.099 174.813 174.700 0.354 0.000 0.991 456 T CA -0.503 61.882 62.100 0.474 0.000 0.979 456 T CB 0.643 69.718 68.868 0.344 0.000 0.943 456 T HN 0.253 nan 8.240 nan 0.000 0.444 457 F N 3.828 123.731 119.950 -0.078 0.000 2.578 457 F HA 0.238 4.257 4.527 -0.846 0.000 0.381 457 F C 0.492 176.047 175.800 -0.408 0.000 1.069 457 F CA -0.331 57.225 58.000 -0.740 0.000 1.231 457 F CB 0.266 38.861 39.000 -0.675 0.000 1.086 457 F HN 0.512 nan 8.300 nan 0.000 0.564 458 L N 5.649 126.256 121.223 -1.027 0.000 2.766 458 L HA 0.432 4.269 4.340 -0.838 0.000 0.242 458 L C 0.598 176.910 176.870 -0.930 0.000 1.136 458 L CA 0.257 54.665 54.840 -0.719 0.000 0.933 458 L CB -0.419 41.409 42.059 -0.385 0.000 1.241 458 L HN 0.945 nan 8.230 nan 0.000 0.522 459 G N 0.383 108.113 108.800 -1.783 0.000 2.334 459 G HA2 0.000 3.457 3.960 -0.838 0.000 0.566 459 G HA3 0.000 3.457 3.960 -0.838 0.000 0.566 459 G C -1.531 172.949 174.900 -0.700 0.000 1.413 459 G CA -0.796 43.654 45.100 -1.084 0.000 0.993 459 G HN -0.016 nan 8.290 nan 0.000 0.642 460 E N -0.879 119.241 120.200 -0.134 0.000 2.367 460 E HA 0.781 4.628 4.350 -0.838 0.000 0.273 460 E C -0.322 176.350 176.600 0.120 0.000 0.903 460 E CA -0.445 56.009 56.400 0.090 0.000 0.764 460 E CB 2.214 32.092 29.700 0.297 0.000 1.252 460 E HN 1.637 nan 8.360 nan 0.000 0.446 461 A N 2.718 125.620 122.820 0.137 0.000 2.594 461 A HA 0.635 4.452 4.320 -0.838 0.000 0.295 461 A C -1.386 176.299 177.584 0.169 0.000 1.071 461 A CA -0.652 51.468 52.037 0.139 0.000 0.685 461 A CB 1.737 20.833 19.000 0.159 0.000 1.285 461 A HN 0.583 nan 8.150 nan 0.000 0.405 462 E N -0.036 120.228 120.200 0.107 0.000 2.369 462 E HA 0.669 4.516 4.350 -0.838 0.000 0.270 462 E C -1.576 175.087 176.600 0.104 0.000 0.909 462 E CA -0.625 55.822 56.400 0.079 0.000 0.775 462 E CB 2.975 32.675 29.700 0.001 0.000 1.270 462 E HN 0.597 nan 8.360 nan 0.000 0.445 463 I N 1.604 122.215 120.570 0.068 0.000 2.548 463 I HA 0.176 3.843 4.170 -0.838 0.000 0.287 463 I C -1.181 174.955 176.117 0.033 0.000 1.103 463 I CA -0.495 60.850 61.300 0.075 0.000 1.049 463 I CB 1.540 39.600 38.000 0.100 0.000 1.232 463 I HN 0.524 nan 8.210 nan 0.000 0.429 464 Q N 6.926 126.764 119.800 0.063 0.000 2.289 464 Q HA 0.149 3.986 4.340 -0.838 0.000 0.273 464 Q C 0.701 176.769 176.000 0.114 0.000 1.029 464 Q CA -0.060 55.779 55.803 0.061 0.000 0.896 464 Q CB 1.073 29.848 28.738 0.062 0.000 1.182 464 Q HN 0.650 nan 8.270 nan 0.000 0.385 465 M N 2.073 121.727 119.600 0.089 0.000 2.319 465 M HA -0.124 3.853 4.480 -0.838 0.000 0.265 465 M C 1.725 178.146 176.300 0.202 0.000 1.068 465 M CA 1.754 57.160 55.300 0.178 0.000 1.118 465 M CB -1.257 31.402 32.600 0.099 0.000 1.395 465 M HN 0.962 nan 8.290 nan 0.000 0.435 466 D N 0.571 121.036 120.400 0.108 0.000 2.087 466 D HA -0.161 3.976 4.640 -0.838 0.000 0.192 466 D C 1.998 178.342 176.300 0.074 0.000 0.993 466 D CA 2.499 56.540 54.000 0.068 0.000 0.828 466 D CB -0.741 40.081 40.800 0.037 0.000 0.968 466 D HN 0.534 nan 8.370 nan 0.000 0.448 467 S N -1.766 113.992 115.700 0.096 0.000 2.428 467 S HA -0.068 3.899 4.470 -0.838 0.000 0.230 467 S C 1.950 176.624 174.600 0.124 0.000 1.014 467 S CA 1.326 59.578 58.200 0.088 0.000 0.957 467 S CB -0.711 62.539 63.200 0.085 0.000 0.784 467 S HN 0.785 nan 8.310 nan 0.000 0.499 468 W N 3.322 124.651 121.300 0.048 0.000 2.358 468 W HA -0.114 4.046 4.660 -0.834 0.000 0.303 468 W C 2.641 179.194 176.519 0.057 0.000 1.208 468 W CA 2.298 59.689 57.345 0.077 0.000 1.274 468 W CB -0.696 28.817 29.460 0.088 0.000 1.138 468 W HN 0.355 nan 8.180 nan 0.000 0.515 469 K N 0.682 121.021 120.400 -0.102 0.000 2.281 469 K HA -0.165 3.652 4.320 -0.838 0.000 0.203 469 K C 1.571 177.951 176.600 -0.367 0.000 1.046 469 K CA 1.721 57.805 56.287 -0.338 0.000 0.938 469 K CB -1.203 31.235 32.500 -0.104 0.000 0.737 469 K HN 0.449 nan 8.250 nan 0.000 0.458 470 L N 1.038 122.111 121.223 -0.251 0.000 1.973 470 L HA -0.016 3.821 4.340 -0.838 0.000 0.208 470 L C 1.105 177.836 176.870 -0.231 0.000 1.073 470 L CA 2.359 57.088 54.840 -0.186 0.000 0.746 470 L CB -0.132 41.864 42.059 -0.105 0.000 0.891 470 L HN 0.386 nan 8.230 nan 0.000 0.433 471 D N -0.845 119.404 120.400 -0.252 0.000 2.379 471 D HA 0.065 4.202 4.640 -0.838 0.000 0.208 471 D C 0.223 176.337 176.300 -0.310 0.000 1.065 471 D CA 0.120 53.995 54.000 -0.208 0.000 0.848 471 D CB 0.136 40.869 40.800 -0.111 0.000 0.949 471 D HN 0.249 nan 8.370 nan 0.000 0.509 472 K N 1.064 121.054 120.400 -0.684 0.000 3.490 472 K HA -0.256 3.561 4.320 -0.838 0.000 0.273 472 K C 0.102 176.626 176.600 -0.127 0.000 0.916 472 K CA 0.295 55.943 56.287 -1.065 0.000 0.718 472 K CB -1.120 30.902 32.500 -0.797 0.000 1.477 472 K HN 0.179 nan 8.250 nan 0.000 0.452 473 K N 1.118 121.563 120.400 0.076 0.000 2.550 473 K HA -0.108 3.709 4.320 -0.838 0.000 0.280 473 K C 1.226 178.117 176.600 0.485 0.000 0.987 473 K CA -0.076 56.352 56.287 0.234 0.000 1.048 473 K CB 0.380 32.965 32.500 0.141 0.000 0.879 473 K HN 0.303 nan 8.250 nan 0.000 0.491 474 L N 3.701 125.063 121.223 0.232 0.000 2.007 474 L HA 0.018 3.855 4.340 -0.838 0.000 0.205 474 L C 0.059 177.033 176.870 0.174 0.000 1.073 474 L CA 1.710 56.708 54.840 0.263 0.000 0.744 474 L CB 0.019 42.166 42.059 0.145 0.000 0.898 474 L HN 0.700 nan 8.230 nan 0.000 0.435 475 D N -0.443 119.892 120.400 -0.108 0.000 2.163 475 D HA 0.367 4.504 4.640 -0.838 0.000 0.248 475 D C -0.693 175.238 176.300 -0.616 0.000 1.035 475 D CA -0.115 53.766 54.000 -0.198 0.000 0.872 475 D CB 0.857 41.583 40.800 -0.124 0.000 1.183 475 D HN 0.349 nan 8.370 nan 0.000 0.445 476 H N -0.222 118.598 119.070 -0.418 0.000 2.930 476 H HA 0.407 4.460 4.556 -0.838 0.000 0.371 476 H C -1.031 173.926 175.328 -0.619 0.000 1.169 476 H CA -0.686 55.009 56.048 -0.588 0.000 1.157 476 H CB 2.339 31.465 29.762 -1.060 0.000 1.789 476 H HN 0.319 nan 8.280 nan 0.000 0.547 477 C N 4.499 123.652 119.300 -0.245 0.000 2.620 477 C HA 0.541 4.498 4.460 -0.838 0.000 0.356 477 C C -1.242 173.723 174.990 -0.042 0.000 1.082 477 C CA -0.413 58.512 59.018 -0.154 0.000 1.293 477 C CB -0.920 26.755 27.740 -0.108 0.000 1.836 477 C HN 0.605 nan 8.230 nan 0.000 0.453 478 L N 7.593 128.828 121.223 0.020 0.000 2.342 478 L HA 0.674 4.511 4.340 -0.838 0.000 0.271 478 L C -2.061 174.850 176.870 0.069 0.000 1.008 478 L CA -1.786 53.106 54.840 0.086 0.000 0.818 478 L CB 2.443 44.607 42.059 0.175 0.000 1.296 478 L HN 0.456 nan 8.230 nan 0.000 0.427 479 P HA 0.196 nan 4.420 nan 0.000 0.279 479 P C -0.898 176.437 177.300 0.058 0.000 1.239 479 P CA -0.286 62.828 63.100 0.024 0.000 0.789 479 P CB 0.994 32.679 31.700 -0.024 0.000 0.933 480 L N 3.492 124.714 121.223 -0.002 0.000 2.395 480 L HA 0.268 4.105 4.340 -0.838 0.000 0.269 480 L C 0.813 177.664 176.870 -0.031 0.000 1.133 480 L CA -0.356 54.492 54.840 0.013 0.000 0.812 480 L CB -0.092 41.910 42.059 -0.096 0.000 1.125 480 L HN 0.465 nan 8.230 nan 0.000 0.452 481 H N 0.294 119.333 119.070 -0.051 0.000 2.529 481 H HA 0.473 4.524 4.556 -0.841 0.000 0.348 481 H C 0.415 175.752 175.328 0.015 0.000 1.152 481 H CA -0.174 55.856 56.048 -0.030 0.000 1.202 481 H CB 1.700 31.472 29.762 0.018 0.000 1.562 481 H HN 0.677 nan 8.280 nan 0.000 0.515 482 G N 0.434 109.287 108.800 0.088 0.000 2.611 482 G HA2 0.508 3.965 3.960 -0.838 0.000 0.273 482 G HA3 0.508 3.965 3.960 -0.838 0.000 0.273 482 G C -0.294 174.716 174.900 0.185 0.000 1.305 482 G CA 0.042 45.241 45.100 0.166 0.000 1.010 482 G HN 0.757 nan 8.290 nan 0.000 0.509 483 K N 0.000 120.432 120.400 0.054 0.000 2.780 483 K HA 0.000 3.817 4.320 -0.838 0.000 0.191 483 K CA 0.000 56.215 56.287 -0.121 0.000 0.838 483 K CB 0.000 32.226 32.500 -0.457 0.000 1.064 483 K HN 0.000 nan 8.250 nan 0.000 0.543