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 1jfi_1_C DATA FIRST_RESID 356 DATA SEQUENCE SHMSGIVPQL QNIVSTVNLG CKLDLKTIAL RARNAEYNPK RFAAVIMRIR DATA SEQUENCE EPRTTALIFS SGKMVCTGAK SEEQSRLAAR KYARVVQKLG FPAKFLDFKI DATA SEQUENCE QNMVGSCDVK FPIRLEGLVL THQQFSSYEP ELFPGLIYRM IKPRIVLLIF DATA SEQUENCE VSGKVVLTGA KVRAEIYEAF ENIYPILKGF RKT 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 356 S HA 0.000 nan 4.470 nan 0.000 0.327 356 S C 0.000 174.487 174.600 -0.188 0.000 1.055 356 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 356 S CB 0.000 63.293 63.200 0.155 0.000 0.593 357 H N 0.537 119.630 119.070 0.038 0.000 2.821 357 H HA 0.647 5.204 4.556 0.001 0.000 0.373 357 H C -0.745 174.614 175.328 0.052 0.000 1.165 357 H CA -0.355 55.719 56.048 0.042 0.000 1.154 357 H CB 1.455 31.247 29.762 0.051 0.000 1.765 357 H HN 0.298 nan 8.280 nan 0.000 0.549 358 M N 0.999 120.684 119.600 0.143 0.000 2.274 358 M HA 0.131 4.611 4.480 0.000 0.000 0.344 358 M C 1.355 177.693 176.300 0.063 0.000 1.161 358 M CA -0.101 55.246 55.300 0.079 0.000 1.126 358 M CB 1.129 33.747 32.600 0.030 0.000 1.522 358 M HN 0.902 nan 8.290 nan 0.000 0.461 359 S N 2.361 118.044 115.700 -0.029 0.000 2.381 359 S HA -0.177 4.293 4.470 0.000 0.000 0.230 359 S C 1.416 175.903 174.600 -0.189 0.000 1.052 359 S CA 1.757 59.760 58.200 -0.329 0.000 1.068 359 S CB -0.908 61.905 63.200 -0.644 0.000 0.918 359 S HN 1.348 nan 8.310 nan 0.000 0.448 360 G N 0.660 109.408 108.800 -0.087 0.000 2.213 360 G HA2 -0.201 3.759 3.960 0.000 0.000 0.236 360 G HA3 -0.201 3.759 3.960 0.000 0.000 0.236 360 G C 0.069 174.922 174.900 -0.079 0.000 0.991 360 G CA 0.137 45.206 45.100 -0.053 0.000 0.629 360 G HN 0.665 nan 8.290 nan 0.000 0.517 361 I N 1.401 121.908 120.570 -0.106 0.000 2.336 361 I HA 0.521 4.691 4.170 0.000 0.000 0.292 361 I C 0.024 176.026 176.117 -0.191 0.000 0.991 361 I CA -1.028 60.190 61.300 -0.135 0.000 1.227 361 I CB 1.933 39.849 38.000 -0.139 0.000 1.366 361 I HN -0.128 nan 8.210 nan 0.000 0.466 362 V N 8.477 128.260 119.914 -0.218 0.000 2.357 362 V HA 0.302 4.422 4.120 0.000 0.000 0.284 362 V C -2.121 173.842 176.094 -0.218 0.000 1.018 362 V CA -1.741 60.409 62.300 -0.250 0.000 0.841 362 V CB 1.506 33.183 31.823 -0.243 0.000 0.991 362 V HN 0.579 nan 8.190 nan 0.000 0.437 363 P HA 0.150 nan 4.420 nan 0.000 0.268 363 P C -0.688 176.627 177.300 0.025 0.000 1.205 363 P CA -0.120 62.892 63.100 -0.146 0.000 0.771 363 P CB 0.404 32.046 31.700 -0.098 0.000 0.858 364 Q N 1.848 121.636 119.800 -0.020 0.000 2.245 364 Q HA 0.383 4.723 4.340 0.000 0.000 0.256 364 Q C -0.161 175.849 176.000 0.017 0.000 0.942 364 Q CA -0.717 55.094 55.803 0.015 0.000 0.896 364 Q CB 1.239 29.970 28.738 -0.012 0.000 1.272 364 Q HN 0.451 nan 8.270 nan 0.000 0.442 365 L N 2.824 124.064 121.223 0.028 0.000 2.410 365 L HA 0.058 4.399 4.340 0.000 0.000 0.273 365 L C 1.282 178.160 176.870 0.014 0.000 1.152 365 L CA 0.043 54.892 54.840 0.015 0.000 0.855 365 L CB 0.482 42.551 42.059 0.017 0.000 1.129 365 L HN 0.475 nan 8.230 nan 0.000 0.463 366 Q N 1.752 121.560 119.800 0.013 0.000 2.353 366 Q HA 0.214 4.554 4.340 0.000 0.000 0.240 366 Q C -0.276 175.736 176.000 0.021 0.000 0.868 366 Q CA 0.162 55.974 55.803 0.014 0.000 0.944 366 Q CB 0.915 29.660 28.738 0.011 0.000 1.104 366 Q HN 0.669 nan 8.270 nan 0.000 0.531 367 N N -0.186 118.528 118.700 0.022 0.000 2.745 367 N HA 0.458 5.199 4.740 0.000 0.000 0.256 367 N C -1.930 173.597 175.510 0.027 0.000 1.268 367 N CA -0.351 52.716 53.050 0.027 0.000 0.887 367 N CB 1.510 40.011 38.487 0.024 0.000 1.575 367 N HN -0.091 nan 8.380 nan 0.000 0.496 368 I N 1.548 122.140 120.570 0.037 0.000 2.644 368 I HA 0.348 4.518 4.170 0.000 0.000 0.291 368 I C -1.046 175.093 176.117 0.036 0.000 1.180 368 I CA -0.955 60.367 61.300 0.037 0.000 1.040 368 I CB 2.283 40.319 38.000 0.060 0.000 1.255 368 I HN 0.188 nan 8.210 nan 0.000 0.422 369 V N 4.821 124.740 119.914 0.008 0.000 2.357 369 V HA 0.521 4.642 4.120 0.000 0.000 0.284 369 V C 0.089 176.145 176.094 -0.063 0.000 1.018 369 V CA -0.335 61.958 62.300 -0.011 0.000 0.841 369 V CB 1.549 33.363 31.823 -0.016 0.000 0.991 369 V HN 0.883 nan 8.190 nan 0.000 0.437 370 S N 3.098 118.742 115.700 -0.093 0.000 2.715 370 S HA 0.951 5.421 4.470 0.000 0.000 0.307 370 S C -0.314 174.129 174.600 -0.261 0.000 1.119 370 S CA -0.581 57.448 58.200 -0.284 0.000 0.937 370 S CB 2.408 65.324 63.200 -0.474 0.000 1.150 370 S HN 0.848 nan 8.310 nan 0.000 0.521 371 T N -2.168 112.143 114.554 -0.405 0.000 2.916 371 T HA 0.780 5.130 4.350 0.000 0.000 0.305 371 T C -1.122 173.383 174.700 -0.325 0.000 1.119 371 T CA -0.770 61.174 62.100 -0.260 0.000 1.008 371 T CB 1.319 70.066 68.868 -0.200 0.000 1.129 371 T HN 1.160 nan 8.240 nan 0.000 0.480 372 V N 1.531 121.328 119.914 -0.195 0.000 3.012 372 V HA 0.733 4.853 4.120 0.000 0.000 0.307 372 V C -1.692 174.305 176.094 -0.161 0.000 1.166 372 V CA -0.895 61.269 62.300 -0.227 0.000 0.974 372 V CB 2.373 34.029 31.823 -0.278 0.000 1.040 372 V HN 1.159 nan 8.190 nan 0.000 0.428 373 N N 5.004 123.605 118.700 -0.165 0.000 2.469 373 N HA 0.407 5.147 4.740 0.000 0.000 0.253 373 N C 0.509 175.974 175.510 -0.075 0.000 0.970 373 N CA -0.441 52.550 53.050 -0.099 0.000 0.940 373 N CB 1.240 39.677 38.487 -0.084 0.000 1.128 373 N HN 0.651 nan 8.380 nan 0.000 0.503 374 L N 2.652 123.854 121.223 -0.036 0.000 2.465 374 L HA 0.171 4.512 4.340 0.000 0.000 0.224 374 L C 1.183 178.063 176.870 0.017 0.000 1.145 374 L CA 0.440 55.285 54.840 0.009 0.000 0.834 374 L CB -0.706 41.365 42.059 0.020 0.000 0.944 374 L HN 0.880 nan 8.230 nan 0.000 0.451 375 G N 1.255 110.053 108.800 -0.003 0.000 2.350 375 G HA2 -0.287 3.674 3.960 0.000 0.000 0.298 375 G HA3 -0.287 3.674 3.960 0.000 0.000 0.298 375 G C 0.009 174.920 174.900 0.018 0.000 1.037 375 G CA 0.200 45.303 45.100 0.005 0.000 1.074 375 G HN 0.592 nan 8.290 nan 0.000 0.511 376 C N -2.255 117.052 119.300 0.011 0.000 3.259 376 C HA 0.659 5.119 4.460 0.000 0.000 0.431 376 C C -0.203 174.789 174.990 0.003 0.000 0.967 376 C CA -2.061 56.972 59.018 0.026 0.000 1.175 376 C CB 0.535 28.312 27.740 0.062 0.000 1.566 376 C HN 0.556 nan 8.230 nan 0.000 0.615 377 K N 1.573 121.981 120.400 0.013 0.000 2.518 377 K HA 0.583 4.903 4.320 0.000 0.000 0.276 377 K C -0.275 176.296 176.600 -0.048 0.000 0.974 377 K CA 0.410 56.692 56.287 -0.008 0.000 0.986 377 K CB 0.087 32.598 32.500 0.019 0.000 0.901 377 K HN 0.602 nan 8.250 nan 0.000 0.497 378 L N 1.701 122.843 121.223 -0.136 0.000 2.370 378 L HA 0.312 4.652 4.340 0.000 0.000 0.266 378 L C -0.919 175.814 176.870 -0.227 0.000 1.002 378 L CA -0.497 54.135 54.840 -0.348 0.000 0.818 378 L CB 1.934 43.717 42.059 -0.459 0.000 1.325 378 L HN 0.614 nan 8.230 nan 0.000 0.418 379 D N 1.373 121.641 120.400 -0.219 0.000 2.454 379 D HA 0.312 4.952 4.640 0.000 0.000 0.225 379 D C 0.873 177.068 176.300 -0.174 0.000 1.081 379 D CA -0.437 53.525 54.000 -0.064 0.000 0.864 379 D CB 0.808 41.682 40.800 0.123 0.000 1.040 379 D HN 0.228 nan 8.370 nan 0.000 0.517 380 L N 3.698 124.741 121.223 -0.301 0.000 2.083 380 L HA -0.138 4.202 4.340 0.000 0.000 0.209 380 L C 2.191 178.786 176.870 -0.458 0.000 1.083 380 L CA 1.330 55.816 54.840 -0.591 0.000 0.752 380 L CB -1.048 40.312 42.059 -1.165 0.000 0.899 380 L HN 0.525 nan 8.230 nan 0.000 0.433 381 K N -0.260 120.058 120.400 -0.137 0.000 2.001 381 K HA -0.168 4.152 4.320 0.000 0.000 0.214 381 K C 2.030 178.656 176.600 0.044 0.000 1.050 381 K CA 1.925 58.263 56.287 0.086 0.000 0.934 381 K CB -1.179 31.401 32.500 0.134 0.000 0.718 381 K HN 0.321 nan 8.250 nan 0.000 0.443 382 T N 2.479 117.068 114.554 0.058 0.000 2.652 382 T HA -0.116 4.235 4.350 0.000 0.000 0.267 382 T C 2.164 176.926 174.700 0.103 0.000 1.039 382 T CA 1.493 63.660 62.100 0.112 0.000 1.153 382 T CB -0.302 68.707 68.868 0.235 0.000 0.863 382 T HN 0.156 nan 8.240 nan 0.000 0.428 383 I N 1.329 121.931 120.570 0.053 0.000 2.179 383 I HA -0.198 3.972 4.170 0.000 0.000 0.242 383 I C 2.963 179.074 176.117 -0.010 0.000 1.088 383 I CA 1.245 62.556 61.300 0.018 0.000 1.357 383 I CB -0.553 37.367 38.000 -0.134 0.000 1.051 383 I HN 0.210 nan 8.210 nan 0.000 0.409 384 A N 0.582 123.365 122.820 -0.062 0.000 1.972 384 A HA -0.199 4.122 4.320 0.000 0.000 0.219 384 A C 2.229 179.841 177.584 0.047 0.000 1.169 384 A CA 1.297 53.333 52.037 -0.001 0.000 0.635 384 A CB -0.677 18.356 19.000 0.054 0.000 0.810 384 A HN 0.359 nan 8.150 nan 0.000 0.446 385 L N 0.393 121.647 121.223 0.053 0.000 1.989 385 L HA -0.186 4.154 4.340 0.000 0.000 0.211 385 L C 2.595 179.494 176.870 0.047 0.000 1.071 385 L CA 2.563 57.437 54.840 0.056 0.000 0.749 385 L CB -0.397 41.697 42.059 0.057 0.000 0.890 385 L HN 0.550 nan 8.230 nan 0.000 0.431 386 R N -0.058 120.471 120.500 0.049 0.000 2.206 386 R HA 0.329 4.669 4.340 0.000 0.000 0.198 386 R C 0.916 177.242 176.300 0.044 0.000 0.986 386 R CA 0.626 56.752 56.100 0.044 0.000 1.029 386 R CB -1.421 28.905 30.300 0.043 0.000 0.966 386 R HN 0.275 nan 8.270 nan 0.000 0.487 387 A N 2.759 125.609 122.820 0.049 0.000 2.566 387 A HA 0.095 4.415 4.320 0.000 0.000 0.245 387 A C 0.925 178.535 177.584 0.044 0.000 1.056 387 A CA -0.129 51.938 52.037 0.049 0.000 0.757 387 A CB 0.238 19.266 19.000 0.047 0.000 0.979 387 A HN 0.332 nan 8.150 nan 0.000 0.508 388 R N 2.288 122.813 120.500 0.041 0.000 2.177 388 R HA -0.174 4.167 4.340 0.000 0.000 0.221 388 R C 0.268 176.592 176.300 0.041 0.000 1.110 388 R CA 2.083 58.205 56.100 0.036 0.000 0.875 388 R CB -0.361 29.958 30.300 0.031 0.000 0.810 388 R HN 0.896 nan 8.270 nan 0.000 0.437 389 N N 0.901 119.629 118.700 0.048 0.000 3.303 389 N HA 0.249 4.989 4.740 0.000 0.000 0.304 389 N C -1.181 174.365 175.510 0.061 0.000 1.302 389 N CA -0.586 52.495 53.050 0.053 0.000 1.213 389 N CB 0.899 39.421 38.487 0.058 0.000 1.481 389 N HN 0.241 nan 8.380 nan 0.000 0.546 390 A N 1.301 124.152 122.820 0.052 0.000 2.355 390 A HA 0.433 4.754 4.320 0.000 0.000 0.317 390 A C -0.350 177.268 177.584 0.056 0.000 1.094 390 A CA -0.693 51.372 52.037 0.046 0.000 0.764 390 A CB 1.443 20.461 19.000 0.030 0.000 1.230 390 A HN 0.311 nan 8.150 nan 0.000 0.448 391 E N 0.254 120.493 120.200 0.065 0.000 2.244 391 E HA 0.595 4.945 4.350 0.000 0.000 0.266 391 E C -1.995 174.713 176.600 0.179 0.000 0.914 391 E CA -0.593 55.865 56.400 0.097 0.000 0.794 391 E CB 2.510 32.257 29.700 0.078 0.000 1.210 391 E HN 0.537 nan 8.360 nan 0.000 0.414 392 Y N 1.438 121.734 120.300 -0.007 0.000 2.333 392 Y HA 0.278 4.828 4.550 0.000 0.000 0.319 392 Y C -1.932 173.964 175.900 -0.006 0.000 1.200 392 Y CA -1.226 56.861 58.100 -0.022 0.000 1.084 392 Y CB 1.222 39.659 38.460 -0.039 0.000 1.268 392 Y HN 0.500 nan 8.280 nan 0.000 0.422 393 N N 7.767 126.252 118.700 -0.357 0.000 2.725 393 N HA 0.294 5.034 4.740 0.000 0.000 0.248 393 N C -2.492 172.753 175.510 -0.442 0.000 1.402 393 N CA -1.271 51.566 53.050 -0.356 0.000 0.766 393 N CB 1.739 40.158 38.487 -0.113 0.000 1.223 393 N HN 0.311 nan 8.380 nan 0.000 0.515 394 P HA -0.204 nan 4.420 nan 0.000 0.224 394 P C 1.023 178.212 177.300 -0.185 0.000 1.142 394 P CA 0.939 63.782 63.100 -0.427 0.000 0.778 394 P CB 0.687 32.153 31.700 -0.392 0.000 0.764 395 K N 0.386 120.681 120.400 -0.175 0.000 2.001 395 K HA -0.082 4.239 4.320 0.000 0.000 0.208 395 K C 2.371 178.954 176.600 -0.029 0.000 1.048 395 K CA 1.413 57.650 56.287 -0.084 0.000 0.932 395 K CB -0.154 32.298 32.500 -0.081 0.000 0.715 395 K HN -0.090 nan 8.250 nan 0.000 0.437 396 R N -1.428 119.066 120.500 -0.010 0.000 2.087 396 R HA 0.149 4.489 4.340 0.000 0.000 0.216 396 R C -0.015 176.391 176.300 0.176 0.000 1.114 396 R CA 0.420 56.552 56.100 0.053 0.000 1.002 396 R CB -0.074 30.247 30.300 0.036 0.000 0.903 396 R HN 0.152 nan 8.270 nan 0.000 0.445 397 F N 0.048 119.968 119.950 -0.051 0.000 2.557 397 F HA 0.482 5.009 4.527 0.000 0.000 0.316 397 F C -0.577 175.223 175.800 -0.001 0.000 1.141 397 F CA -2.008 55.982 58.000 -0.016 0.000 0.922 397 F CB 1.616 40.607 39.000 -0.015 0.000 1.194 397 F HN 0.011 nan 8.300 nan 0.000 0.443 398 A N 4.713 127.346 122.820 -0.311 0.000 2.900 398 A HA 0.646 4.967 4.320 0.000 0.000 0.246 398 A C 0.007 177.316 177.584 -0.458 0.000 1.725 398 A CA 0.789 52.678 52.037 -0.247 0.000 1.400 398 A CB -1.388 17.557 19.000 -0.091 0.000 0.973 398 A HN 1.291 nan 8.150 nan 0.000 0.635 399 A N -0.687 121.818 122.820 -0.526 0.000 2.599 399 A HA 0.562 4.883 4.320 0.000 0.000 0.294 399 A C -0.692 176.698 177.584 -0.323 0.000 1.055 399 A CA -0.472 51.136 52.037 -0.716 0.000 0.683 399 A CB 0.527 18.559 19.000 -1.612 0.000 1.278 399 A HN 0.499 nan 8.150 nan 0.000 0.412 400 V N 1.617 121.282 119.914 -0.415 0.000 2.775 400 V HA 0.329 4.449 4.120 0.000 0.000 0.299 400 V C -0.033 175.958 176.094 -0.172 0.000 1.062 400 V CA 0.182 62.326 62.300 -0.259 0.000 1.063 400 V CB 1.164 32.778 31.823 -0.348 0.000 0.994 400 V HN 0.585 nan 8.190 nan 0.000 0.483 401 I N 5.349 125.890 120.570 -0.048 0.000 2.502 401 I HA 0.385 4.555 4.170 0.000 0.000 0.276 401 I C -0.122 175.987 176.117 -0.012 0.000 1.057 401 I CA 0.112 61.399 61.300 -0.022 0.000 1.163 401 I CB 0.902 38.933 38.000 0.050 0.000 1.288 401 I HN 0.555 nan 8.210 nan 0.000 0.479 402 M N 5.620 125.192 119.600 -0.047 0.000 2.478 402 M HA 0.589 5.069 4.480 0.000 0.000 0.327 402 M C -0.677 175.703 176.300 0.134 0.000 1.187 402 M CA -0.224 55.108 55.300 0.054 0.000 1.022 402 M CB 1.498 34.157 32.600 0.099 0.000 1.629 402 M HN 0.462 nan 8.290 nan 0.000 0.461 403 R N 3.232 123.873 120.500 0.235 0.000 2.808 403 R HA 0.782 5.122 4.340 0.000 0.000 0.272 403 R C -1.359 175.077 176.300 0.227 0.000 0.995 403 R CA -0.885 55.372 56.100 0.262 0.000 0.917 403 R CB 2.333 32.713 30.300 0.134 0.000 1.217 403 R HN 0.827 nan 8.270 nan 0.000 0.471 404 I N -1.669 118.997 120.570 0.160 0.000 2.802 404 I HA 0.473 4.643 4.170 0.000 0.000 0.298 404 I C 0.359 176.488 176.117 0.019 0.000 1.176 404 I CA -1.215 60.091 61.300 0.011 0.000 1.025 404 I CB 2.354 40.243 38.000 -0.184 0.000 1.243 404 I HN 0.458 nan 8.210 nan 0.000 0.424 405 R N 1.886 122.385 120.500 -0.002 0.000 2.115 405 R HA 0.230 4.570 4.340 0.000 0.000 0.226 405 R C -0.079 176.219 176.300 -0.003 0.000 1.100 405 R CA 0.898 57.000 56.100 0.004 0.000 0.980 405 R CB -0.586 29.714 30.300 -0.000 0.000 0.875 405 R HN 0.743 nan 8.270 nan 0.000 0.445 406 E N 0.235 120.421 120.200 -0.024 0.000 2.317 406 E HA 0.416 4.766 4.350 0.000 0.000 0.270 406 E C -2.772 173.800 176.600 -0.046 0.000 0.899 406 E CA -2.529 53.856 56.400 -0.024 0.000 0.814 406 E CB 1.843 31.529 29.700 -0.023 0.000 1.296 406 E HN -0.057 nan 8.360 nan 0.000 0.404 407 P HA 0.185 nan 4.420 nan 0.000 0.275 407 P C -0.884 176.431 177.300 0.026 0.000 1.227 407 P CA -0.425 62.679 63.100 0.007 0.000 0.781 407 P CB 0.506 32.221 31.700 0.026 0.000 0.906 408 R N 2.501 123.021 120.500 0.033 0.000 2.507 408 R HA 0.208 4.549 4.340 0.000 0.000 0.341 408 R C 0.054 176.403 176.300 0.081 0.000 0.960 408 R CA 0.815 56.944 56.100 0.049 0.000 1.032 408 R CB -0.717 29.605 30.300 0.037 0.000 0.933 408 R HN 0.673 nan 8.270 nan 0.000 0.418 409 T N -0.340 114.289 114.554 0.125 0.000 2.645 409 T HA 0.512 4.862 4.350 0.000 0.000 0.300 409 T C -0.778 174.050 174.700 0.214 0.000 1.210 409 T CA -0.843 61.363 62.100 0.177 0.000 1.034 409 T CB 2.045 71.069 68.868 0.259 0.000 1.537 409 T HN 0.307 nan 8.240 nan 0.000 0.492 410 T N 0.397 115.055 114.554 0.173 0.000 3.041 410 T HA 0.774 5.124 4.350 0.000 0.000 0.321 410 T C -1.089 173.529 174.700 -0.137 0.000 1.184 410 T CA -0.536 61.602 62.100 0.063 0.000 1.050 410 T CB 1.491 70.380 68.868 0.034 0.000 1.159 410 T HN 1.138 nan 8.240 nan 0.000 0.469 411 A N 2.984 125.549 122.820 -0.425 0.000 2.365 411 A HA 0.900 5.220 4.320 0.000 0.000 0.318 411 A C -1.056 176.340 177.584 -0.312 0.000 1.091 411 A CA -0.775 50.908 52.037 -0.589 0.000 0.763 411 A CB 0.915 19.041 19.000 -1.457 0.000 1.248 411 A HN 0.797 nan 8.150 nan 0.000 0.442 412 L N 2.970 124.079 121.223 -0.190 0.000 2.298 412 L HA 0.487 4.827 4.340 0.000 0.000 0.284 412 L C -0.903 175.799 176.870 -0.281 0.000 1.013 412 L CA -0.171 54.551 54.840 -0.197 0.000 0.824 412 L CB 1.067 43.113 42.059 -0.022 0.000 1.221 412 L HN 0.561 nan 8.230 nan 0.000 0.418 413 I N 3.127 123.454 120.570 -0.404 0.000 2.339 413 I HA 0.367 4.537 4.170 0.000 0.000 0.290 413 I C -0.348 175.467 176.117 -0.504 0.000 0.994 413 I CA -0.283 60.827 61.300 -0.317 0.000 1.191 413 I CB 1.139 38.988 38.000 -0.251 0.000 1.343 413 I HN 0.345 nan 8.210 nan 0.000 0.458 414 F N 2.876 122.717 119.950 -0.182 0.000 2.410 414 F HA 0.292 4.820 4.527 0.001 0.000 0.324 414 F C 1.757 177.447 175.800 -0.182 0.000 1.093 414 F CA -0.282 57.606 58.000 -0.186 0.000 1.028 414 F CB 0.945 39.852 39.000 -0.155 0.000 1.309 414 F HN 0.359 nan 8.300 nan 0.000 0.499 415 S N -0.205 115.518 115.700 0.039 0.000 2.399 415 S HA -0.163 4.307 4.470 0.000 0.000 0.231 415 S C 2.060 176.646 174.600 -0.023 0.000 1.022 415 S CA 1.445 59.624 58.200 -0.034 0.000 0.983 415 S CB -0.498 62.698 63.200 -0.008 0.000 0.803 415 S HN 0.692 nan 8.310 nan 0.000 0.480 416 S N 0.384 116.093 115.700 0.015 0.000 2.547 416 S HA 0.208 4.678 4.470 0.000 0.000 0.235 416 S C 1.627 176.214 174.600 -0.023 0.000 0.980 416 S CA 1.026 59.218 58.200 -0.013 0.000 0.941 416 S CB -0.290 62.891 63.200 -0.031 0.000 0.763 416 S HN 0.755 nan 8.310 nan 0.000 0.532 417 G N 0.801 109.587 108.800 -0.024 0.000 2.254 417 G HA2 -0.239 3.722 3.960 0.000 0.000 0.225 417 G HA3 -0.239 3.722 3.960 0.000 0.000 0.225 417 G C 0.062 174.953 174.900 -0.014 0.000 1.003 417 G CA -0.009 45.067 45.100 -0.041 0.000 0.622 417 G HN 0.569 nan 8.290 nan 0.000 0.507 418 K N 0.420 120.820 120.400 0.000 0.000 2.319 418 K HA 0.575 4.895 4.320 0.000 0.000 0.265 418 K C 0.195 176.853 176.600 0.095 0.000 1.000 418 K CA 0.383 56.667 56.287 -0.006 0.000 0.943 418 K CB 0.891 33.343 32.500 -0.081 0.000 0.950 418 K HN 0.398 nan 8.250 nan 0.000 0.485 419 M N 1.619 121.253 119.600 0.056 0.000 2.531 419 M HA 0.347 4.827 4.480 0.000 0.000 0.286 419 M C -1.835 174.497 176.300 0.054 0.000 1.232 419 M CA -0.916 54.437 55.300 0.087 0.000 0.877 419 M CB 2.183 34.792 32.600 0.015 0.000 1.726 419 M HN 0.287 nan 8.290 nan 0.000 0.463 420 V N 2.299 122.257 119.914 0.073 0.000 2.531 420 V HA 0.494 4.614 4.120 0.000 0.000 0.301 420 V C -1.141 174.940 176.094 -0.021 0.000 1.034 420 V CA -0.770 61.553 62.300 0.039 0.000 0.865 420 V CB 1.558 33.457 31.823 0.127 0.000 0.995 420 V HN 0.956 nan 8.190 nan 0.000 0.424 421 C N 5.454 124.749 119.300 -0.008 0.000 2.319 421 C HA 0.892 5.352 4.460 0.000 0.000 0.323 421 C C 0.453 175.473 174.990 0.050 0.000 1.277 421 C CA 0.120 59.150 59.018 0.021 0.000 1.517 421 C CB 0.309 28.142 27.740 0.155 0.000 2.206 421 C HN 1.095 nan 8.230 nan 0.000 0.486 422 T N 1.770 116.353 114.554 0.050 0.000 2.916 422 T HA 0.769 5.119 4.350 0.000 0.000 0.292 422 T C 0.741 175.488 174.700 0.077 0.000 1.064 422 T CA 0.395 62.528 62.100 0.055 0.000 1.011 422 T CB 1.477 70.364 68.868 0.032 0.000 1.152 422 T HN 2.157 nan 8.240 nan 0.000 0.510 423 G N 0.344 109.183 108.800 0.065 0.000 2.254 423 G HA2 0.094 4.054 3.960 0.000 0.000 0.225 423 G HA3 0.094 4.054 3.960 0.000 0.000 0.225 423 G C 0.553 175.495 174.900 0.070 0.000 1.003 423 G CA 0.022 45.161 45.100 0.066 0.000 0.622 423 G HN 1.579 nan 8.290 nan 0.000 0.507 424 A N -0.192 122.680 122.820 0.087 0.000 2.429 424 A HA 0.638 4.958 4.320 0.000 0.000 0.242 424 A C 1.048 178.668 177.584 0.061 0.000 1.088 424 A CA 1.470 53.557 52.037 0.083 0.000 0.784 424 A CB 0.317 19.384 19.000 0.112 0.000 1.038 424 A HN 0.308 nan 8.150 nan 0.000 0.501 425 K N -0.380 120.051 120.400 0.052 0.000 2.413 425 K HA 0.225 4.545 4.320 0.000 0.000 0.204 425 K C -0.236 176.388 176.600 0.041 0.000 1.041 425 K CA 0.780 57.091 56.287 0.040 0.000 1.082 425 K CB 0.478 32.996 32.500 0.031 0.000 0.871 425 K HN 0.866 nan 8.250 nan 0.000 0.535 426 S N -2.011 113.721 115.700 0.052 0.000 2.587 426 S HA 0.311 4.781 4.470 0.000 0.000 0.269 426 S C 0.140 174.785 174.600 0.076 0.000 1.154 426 S CA -0.784 57.448 58.200 0.053 0.000 0.824 426 S CB 1.177 64.403 63.200 0.043 0.000 1.118 426 S HN -0.081 nan 8.310 nan 0.000 0.462 427 E N 1.161 121.408 120.200 0.079 0.000 2.058 427 E HA -0.084 4.266 4.350 0.000 0.000 0.194 427 E C 1.495 178.165 176.600 0.117 0.000 0.997 427 E CA 1.693 58.166 56.400 0.121 0.000 0.801 427 E CB -0.063 29.700 29.700 0.106 0.000 0.746 427 E HN 0.642 nan 8.360 nan 0.000 0.450 428 E N 0.362 120.594 120.200 0.054 0.000 2.274 428 E HA -0.114 4.237 4.350 0.000 0.000 0.194 428 E C 1.971 178.574 176.600 0.006 0.000 0.996 428 E CA 0.550 56.952 56.400 0.003 0.000 0.840 428 E CB -0.035 29.657 29.700 -0.013 0.000 0.772 428 E HN 0.375 nan 8.360 nan 0.000 0.491 429 Q N 0.064 119.888 119.800 0.039 0.000 2.119 429 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 429 Q C 2.210 178.259 176.000 0.082 0.000 0.972 429 Q CA 1.313 57.141 55.803 0.042 0.000 0.847 429 Q CB 0.002 28.768 28.738 0.047 0.000 0.903 429 Q HN 0.080 nan 8.270 nan 0.000 0.433 430 S N 0.120 115.905 115.700 0.142 0.000 2.402 430 S HA -0.149 4.321 4.470 0.000 0.000 0.229 430 S C 1.864 176.657 174.600 0.322 0.000 1.021 430 S CA 1.063 59.414 58.200 0.252 0.000 0.974 430 S CB -0.085 63.301 63.200 0.310 0.000 0.800 430 S HN 0.322 nan 8.310 nan 0.000 0.484 431 R N -0.156 120.410 120.500 0.110 0.000 2.148 431 R HA 0.034 4.374 4.340 0.000 0.000 0.223 431 R C 2.206 178.423 176.300 -0.138 0.000 1.088 431 R CA 1.089 56.989 56.100 -0.333 0.000 0.985 431 R CB -0.329 29.573 30.300 -0.665 0.000 0.880 431 R HN 0.441 nan 8.270 nan 0.000 0.451 432 L N 0.756 121.937 121.223 -0.069 0.000 2.007 432 L HA 0.064 4.405 4.340 0.000 0.000 0.205 432 L C 2.334 179.187 176.870 -0.030 0.000 1.073 432 L CA 2.131 56.920 54.840 -0.084 0.000 0.744 432 L CB -0.816 41.203 42.059 -0.066 0.000 0.898 432 L HN 0.206 nan 8.230 nan 0.000 0.435 433 A N -0.214 122.628 122.820 0.037 0.000 1.917 433 A HA -0.234 4.086 4.320 0.000 0.000 0.219 433 A C 2.456 180.146 177.584 0.177 0.000 1.182 433 A CA 2.295 54.353 52.037 0.036 0.000 0.633 433 A CB -1.365 17.734 19.000 0.165 0.000 0.819 433 A HN 0.621 nan 8.150 nan 0.000 0.448 434 A N -0.616 122.428 122.820 0.372 0.000 1.908 434 A HA -0.204 4.117 4.320 0.000 0.000 0.218 434 A C 2.273 180.158 177.584 0.501 0.000 1.181 434 A CA 1.689 54.069 52.037 0.571 0.000 0.627 434 A CB -0.476 18.978 19.000 0.758 0.000 0.818 434 A HN 0.567 nan 8.150 nan 0.000 0.445 435 R N -0.417 120.199 120.500 0.193 0.000 2.075 435 R HA -0.074 4.267 4.340 0.000 0.000 0.232 435 R C 2.180 178.471 176.300 -0.015 0.000 1.126 435 R CA 1.496 57.554 56.100 -0.070 0.000 0.963 435 R CB -0.241 29.829 30.300 -0.384 0.000 0.858 435 R HN 0.515 nan 8.270 nan 0.000 0.435 436 K N -0.361 119.993 120.400 -0.076 0.000 2.097 436 K HA -0.166 4.155 4.320 0.000 0.000 0.206 436 K C 1.897 178.434 176.600 -0.105 0.000 1.049 436 K CA 1.412 57.614 56.287 -0.141 0.000 0.933 436 K CB -0.161 32.187 32.500 -0.253 0.000 0.717 436 K HN 0.201 nan 8.250 nan 0.000 0.442 437 Y N 0.781 121.128 120.300 0.078 0.000 2.293 437 Y HA -0.149 4.401 4.550 0.000 0.000 0.291 437 Y C 2.438 178.392 175.900 0.090 0.000 1.137 437 Y CA 0.933 59.080 58.100 0.079 0.000 1.202 437 Y CB -0.551 37.965 38.460 0.092 0.000 0.990 437 Y HN 0.081 nan 8.280 nan 0.000 0.537 438 A N 0.197 123.179 122.820 0.270 0.000 1.898 438 A HA -0.125 4.195 4.320 0.000 0.000 0.216 438 A C 2.224 179.896 177.584 0.147 0.000 1.181 438 A CA 1.194 53.373 52.037 0.235 0.000 0.620 438 A CB -0.256 18.951 19.000 0.344 0.000 0.819 438 A HN 0.173 nan 8.150 nan 0.000 0.442 439 R N -0.201 120.353 120.500 0.089 0.000 2.148 439 R HA 0.000 4.340 4.340 0.000 0.000 0.223 439 R C 1.985 178.324 176.300 0.065 0.000 1.088 439 R CA 1.136 57.268 56.100 0.054 0.000 0.985 439 R CB -1.537 28.765 30.300 0.004 0.000 0.880 439 R HN 0.427 nan 8.270 nan 0.000 0.451 440 V N 0.597 120.555 119.914 0.074 0.000 2.244 440 V HA -0.179 3.941 4.120 0.000 0.000 0.244 440 V C 2.512 178.677 176.094 0.118 0.000 1.042 440 V CA 1.557 63.906 62.300 0.082 0.000 1.006 440 V CB -0.523 31.354 31.823 0.090 0.000 0.641 440 V HN -0.009 nan 8.190 nan 0.000 0.446 441 V N -0.374 119.619 119.914 0.132 0.000 2.469 441 V HA -0.361 3.759 4.120 0.000 0.000 0.251 441 V C 2.384 178.624 176.094 0.243 0.000 1.064 441 V CA 2.312 64.701 62.300 0.148 0.000 1.066 441 V CB -0.655 31.203 31.823 0.059 0.000 0.667 441 V HN 0.606 nan 8.190 nan 0.000 0.461 442 Q N -0.064 119.837 119.800 0.170 0.000 1.993 442 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 442 Q C 2.378 178.447 176.000 0.115 0.000 0.984 442 Q CA 1.710 57.601 55.803 0.148 0.000 0.837 442 Q CB -0.071 28.727 28.738 0.100 0.000 0.902 442 Q HN 0.581 nan 8.270 nan 0.000 0.423 443 K N 0.096 120.547 120.400 0.085 0.000 2.209 443 K HA -0.143 4.177 4.320 0.000 0.000 0.204 443 K C 1.617 178.245 176.600 0.047 0.000 1.048 443 K CA 0.636 56.953 56.287 0.050 0.000 0.940 443 K CB -0.039 32.483 32.500 0.037 0.000 0.729 443 K HN 0.172 nan 8.250 nan 0.000 0.451 444 L N 0.326 121.612 121.223 0.106 0.000 2.675 444 L HA 0.022 4.362 4.340 0.000 0.000 0.238 444 L C 0.918 177.741 176.870 -0.079 0.000 1.155 444 L CA 1.012 55.913 54.840 0.102 0.000 0.881 444 L CB -0.674 41.545 42.059 0.268 0.000 1.008 444 L HN 0.439 nan 8.230 nan 0.000 0.443 445 G N -1.547 107.188 108.800 -0.108 0.000 2.203 445 G HA2 -0.267 3.693 3.960 0.000 0.000 0.231 445 G HA3 -0.267 3.693 3.960 0.000 0.000 0.231 445 G C -0.137 174.454 174.900 -0.515 0.000 1.058 445 G CA -0.450 44.468 45.100 -0.303 0.000 0.781 445 G HN 0.134 nan 8.290 nan 0.000 0.496 446 F N -0.932 119.024 119.950 0.010 0.000 2.551 446 F HA 0.562 5.089 4.527 0.000 0.000 0.316 446 F C -2.080 173.732 175.800 0.019 0.000 1.089 446 F CA -2.749 55.258 58.000 0.012 0.000 0.915 446 F CB 2.242 41.248 39.000 0.010 0.000 1.186 446 F HN -0.157 nan 8.300 nan 0.000 0.456 447 P HA 0.108 nan 4.420 nan 0.000 0.235 447 P C -0.647 176.728 177.300 0.125 0.000 1.720 447 P CA 0.071 63.246 63.100 0.125 0.000 1.003 447 P CB -0.357 31.403 31.700 0.099 0.000 1.968 448 A N 2.240 125.144 122.820 0.139 0.000 2.395 448 A HA 0.223 4.544 4.320 0.000 0.000 0.286 448 A C 0.584 178.243 177.584 0.125 0.000 1.193 448 A CA -0.043 52.071 52.037 0.127 0.000 0.852 448 A CB -0.015 19.070 19.000 0.142 0.000 1.118 448 A HN 0.210 nan 8.150 nan 0.000 0.524 449 K N 0.719 121.191 120.400 0.119 0.000 2.240 449 K HA 0.580 4.900 4.320 0.000 0.000 0.237 449 K C -1.160 175.569 176.600 0.215 0.000 1.027 449 K CA -0.414 55.956 56.287 0.140 0.000 0.937 449 K CB 1.097 33.655 32.500 0.096 0.000 1.171 449 K HN 0.562 nan 8.250 nan 0.000 0.479 450 F N 2.229 122.209 119.950 0.050 0.000 2.660 450 F HA 0.345 4.873 4.527 0.000 0.000 0.352 450 F C -1.460 174.385 175.800 0.074 0.000 1.257 450 F CA -0.581 57.459 58.000 0.067 0.000 1.200 450 F CB 0.261 39.291 39.000 0.051 0.000 1.473 450 F HN 0.153 nan 8.300 nan 0.000 0.561 451 L N 3.543 124.692 121.223 -0.124 0.000 2.331 451 L HA 0.416 4.756 4.340 0.000 0.000 0.275 451 L C -0.005 176.780 176.870 -0.142 0.000 1.022 451 L CA -1.106 53.684 54.840 -0.083 0.000 0.812 451 L CB 1.195 43.237 42.059 -0.029 0.000 1.257 451 L HN 0.358 nan 8.230 nan 0.000 0.435 452 D N 1.357 121.724 120.400 -0.054 0.000 2.697 452 D HA -0.278 4.363 4.640 0.000 0.000 0.235 452 D C -0.364 175.898 176.300 -0.063 0.000 1.167 452 D CA 0.744 54.720 54.000 -0.041 0.000 0.656 452 D CB -0.857 39.908 40.800 -0.058 0.000 1.025 452 D HN 0.300 nan 8.370 nan 0.000 0.419 453 F N 1.371 121.205 119.950 -0.193 0.000 2.538 453 F HA 0.194 4.721 4.527 0.000 0.000 0.371 453 F C 0.583 176.349 175.800 -0.058 0.000 1.087 453 F CA 0.356 58.249 58.000 -0.178 0.000 1.250 453 F CB 0.608 39.544 39.000 -0.108 0.000 1.110 453 F HN -0.081 nan 8.300 nan 0.000 0.570 454 K N 7.474 127.486 120.400 -0.648 0.000 2.513 454 K HA 0.367 4.687 4.320 0.000 0.000 0.251 454 K C -1.494 174.807 176.600 -0.497 0.000 0.939 454 K CA -0.867 55.186 56.287 -0.389 0.000 0.793 454 K CB 1.103 33.481 32.500 -0.204 0.000 1.241 454 K HN 0.489 nan 8.250 nan 0.000 0.431 455 I N 4.517 124.933 120.570 -0.257 0.000 2.533 455 I HA 0.012 4.182 4.170 0.000 0.000 0.284 455 I C 1.066 177.104 176.117 -0.132 0.000 1.109 455 I CA 0.366 61.565 61.300 -0.169 0.000 1.412 455 I CB 1.304 39.292 38.000 -0.019 0.000 1.396 455 I HN 0.760 nan 8.210 nan 0.000 0.543 456 Q N 4.487 124.212 119.800 -0.126 0.000 2.392 456 Q HA 0.222 4.562 4.340 0.000 0.000 0.219 456 Q C 0.334 176.301 176.000 -0.056 0.000 0.895 456 Q CA 0.368 56.116 55.803 -0.091 0.000 0.929 456 Q CB 0.888 29.568 28.738 -0.097 0.000 1.077 456 Q HN 0.728 nan 8.270 nan 0.000 0.532 457 N N -0.463 118.210 118.700 -0.044 0.000 2.636 457 N HA 0.376 5.116 4.740 0.000 0.000 0.261 457 N C -1.636 173.864 175.510 -0.016 0.000 1.195 457 N CA -0.101 52.934 53.050 -0.026 0.000 0.902 457 N CB 1.473 39.949 38.487 -0.020 0.000 1.627 457 N HN -0.135 nan 8.380 nan 0.000 0.491 458 M N 2.352 121.944 119.600 -0.014 0.000 2.386 458 M HA 0.428 4.909 4.480 0.000 0.000 0.293 458 M C -1.222 175.074 176.300 -0.007 0.000 1.120 458 M CA -0.884 54.409 55.300 -0.012 0.000 0.909 458 M CB 2.471 35.053 32.600 -0.031 0.000 1.661 458 M HN 0.104 nan 8.290 nan 0.000 0.452 459 V N 1.366 121.281 119.914 0.001 0.000 2.555 459 V HA 0.936 5.056 4.120 0.000 0.000 0.302 459 V C 0.153 176.251 176.094 0.007 0.000 1.038 459 V CA -0.538 61.769 62.300 0.011 0.000 0.887 459 V CB 1.811 33.647 31.823 0.021 0.000 0.991 459 V HN 1.021 nan 8.190 nan 0.000 0.434 460 G N 2.212 111.020 108.800 0.012 0.000 2.605 460 G HA2 0.834 4.794 3.960 0.000 0.000 0.296 460 G HA3 0.834 4.794 3.960 0.000 0.000 0.296 460 G C -0.865 174.041 174.900 0.009 0.000 1.304 460 G CA -0.337 44.766 45.100 0.005 0.000 0.941 460 G HN 1.067 nan 8.290 nan 0.000 0.475 461 S N -2.035 113.653 115.700 -0.020 0.000 2.537 461 S HA 0.763 5.233 4.470 0.000 0.000 0.271 461 S C -0.388 174.151 174.600 -0.102 0.000 1.148 461 S CA -0.296 57.885 58.200 -0.033 0.000 0.868 461 S CB 0.978 64.174 63.200 -0.007 0.000 1.115 461 S HN 2.110 nan 8.310 nan 0.000 0.461 462 C N -0.256 118.963 119.300 -0.134 0.000 3.314 462 C HA 0.901 5.362 4.460 0.000 0.000 0.344 462 C C -1.920 172.999 174.990 -0.118 0.000 1.461 462 C CA -0.659 58.240 59.018 -0.197 0.000 1.249 462 C CB 0.751 28.221 27.740 -0.448 0.000 1.632 462 C HN 0.965 nan 8.230 nan 0.000 0.452 463 D N 0.095 120.429 120.400 -0.110 0.000 2.549 463 D HA 0.481 5.122 4.640 0.000 0.000 0.251 463 D C 0.855 177.134 176.300 -0.036 0.000 1.153 463 D CA -0.349 53.617 54.000 -0.057 0.000 0.861 463 D CB 2.117 42.887 40.800 -0.050 0.000 1.207 463 D HN 0.973 nan 8.370 nan 0.000 0.543 464 V N 1.430 121.308 119.914 -0.061 0.000 3.217 464 V HA 0.135 4.255 4.120 0.000 0.000 0.264 464 V C 0.751 176.713 176.094 -0.220 0.000 1.135 464 V CA 0.250 62.489 62.300 -0.103 0.000 1.142 464 V CB -0.950 30.618 31.823 -0.425 0.000 0.754 464 V HN 0.682 nan 8.190 nan 0.000 0.484 465 K N 0.768 121.070 120.400 -0.163 0.000 3.181 465 K HA -0.160 4.161 4.320 0.000 0.000 0.269 465 K C -0.626 176.058 176.600 0.139 0.000 1.097 465 K CA 1.250 57.539 56.287 0.003 0.000 0.783 465 K CB -1.882 30.683 32.500 0.109 0.000 1.267 465 K HN 1.176 nan 8.250 nan 0.000 0.484 466 F N -3.711 116.287 119.950 0.081 0.000 2.654 466 F HA 0.417 4.944 4.527 0.000 0.000 0.315 466 F C -2.988 172.845 175.800 0.055 0.000 1.042 466 F CA -2.232 55.803 58.000 0.058 0.000 1.048 466 F CB 0.401 39.430 39.000 0.048 0.000 1.287 466 F HN -0.166 nan 8.300 nan 0.000 0.501 467 P HA 0.267 nan 4.420 nan 0.000 0.269 467 P C -0.585 176.868 177.300 0.256 0.000 1.205 467 P CA 0.250 63.463 63.100 0.189 0.000 0.780 467 P CB 1.429 33.213 31.700 0.140 0.000 0.858 468 I N 1.307 121.965 120.570 0.147 0.000 2.582 468 I HA 0.308 4.478 4.170 0.000 0.000 0.292 468 I C 0.868 177.020 176.117 0.058 0.000 1.066 468 I CA -0.980 60.400 61.300 0.133 0.000 1.053 468 I CB 2.427 40.467 38.000 0.067 0.000 1.241 468 I HN 0.132 nan 8.210 nan 0.000 0.421 469 R N 5.217 125.773 120.500 0.093 0.000 4.164 469 R HA 0.249 4.589 4.340 0.000 0.000 0.195 469 R C 1.084 177.330 176.300 -0.090 0.000 1.712 469 R CA -0.130 56.008 56.100 0.062 0.000 1.457 469 R CB -0.144 30.268 30.300 0.188 0.000 1.387 469 R HN 0.637 nan 8.270 nan 0.000 0.785 470 L N 0.384 121.460 121.223 -0.245 0.000 2.137 470 L HA -0.273 4.067 4.340 0.000 0.000 0.213 470 L C 1.612 178.172 176.870 -0.517 0.000 1.085 470 L CA 1.284 55.799 54.840 -0.542 0.000 0.760 470 L CB -0.315 41.179 42.059 -0.942 0.000 0.893 470 L HN 0.371 nan 8.230 nan 0.000 0.434 471 E N 0.581 120.624 120.200 -0.263 0.000 2.097 471 E HA -0.186 4.165 4.350 0.000 0.000 0.196 471 E C 2.200 178.785 176.600 -0.025 0.000 1.000 471 E CA 1.515 57.879 56.400 -0.060 0.000 0.804 471 E CB -0.567 29.162 29.700 0.048 0.000 0.740 471 E HN 0.518 nan 8.360 nan 0.000 0.454 472 G N 0.556 109.366 108.800 0.017 0.000 2.408 472 G HA2 -0.157 3.803 3.960 0.000 0.000 0.213 472 G HA3 -0.157 3.803 3.960 0.000 0.000 0.213 472 G C 1.393 176.256 174.900 -0.061 0.000 1.177 472 G CA 0.290 45.497 45.100 0.178 0.000 0.802 472 G HN 0.208 nan 8.290 nan 0.000 0.533 473 L N 1.318 122.068 121.223 -0.789 0.000 2.103 473 L HA -0.080 4.260 4.340 0.000 0.000 0.215 473 L C 2.608 179.224 176.870 -0.423 0.000 1.080 473 L CA 1.776 55.887 54.840 -1.215 0.000 0.764 473 L CB -0.766 40.602 42.059 -1.152 0.000 0.890 473 L HN 0.171 nan 8.230 nan 0.000 0.435 474 V N -0.621 119.143 119.914 -0.251 0.000 3.510 474 V HA -0.132 3.988 4.120 0.000 0.000 0.270 474 V C 2.182 178.278 176.094 0.002 0.000 1.201 474 V CA 0.712 62.964 62.300 -0.079 0.000 1.166 474 V CB 0.146 31.953 31.823 -0.026 0.000 0.825 474 V HN 0.396 nan 8.190 nan 0.000 0.484 475 L N -1.211 120.030 121.223 0.030 0.000 2.262 475 L HA 0.024 4.365 4.340 0.000 0.000 0.197 475 L C 2.506 179.455 176.870 0.131 0.000 1.073 475 L CA 1.442 56.330 54.840 0.080 0.000 0.800 475 L CB -0.625 41.496 42.059 0.104 0.000 0.987 475 L HN 0.240 nan 8.230 nan 0.000 0.470 476 T N -1.631 113.072 114.554 0.248 0.000 2.788 476 T HA -0.171 4.179 4.350 0.000 0.000 0.268 476 T C 0.980 175.897 174.700 0.363 0.000 1.044 476 T CA 1.186 63.507 62.100 0.369 0.000 1.139 476 T CB -0.294 68.986 68.868 0.686 0.000 0.867 476 T HN 0.409 nan 8.240 nan 0.000 0.454 477 H N 0.709 119.838 119.070 0.098 0.000 2.467 477 H HA 0.167 4.723 4.556 0.000 0.000 0.275 477 H C 1.701 176.982 175.328 -0.079 0.000 1.131 477 H CA -0.338 55.783 56.048 0.122 0.000 0.989 477 H CB 0.368 30.344 29.762 0.356 0.000 1.696 477 H HN 0.415 nan 8.280 nan 0.000 0.574 478 Q N 1.301 121.097 119.800 -0.007 0.000 2.217 478 Q HA -0.287 4.053 4.340 0.000 0.000 0.209 478 Q C 1.844 177.713 176.000 -0.218 0.000 0.988 478 Q CA 2.029 57.781 55.803 -0.085 0.000 0.878 478 Q CB -0.393 28.308 28.738 -0.063 0.000 0.909 478 Q HN 0.604 nan 8.270 nan 0.000 0.424 479 Q N -1.032 118.494 119.800 -0.456 0.000 2.488 479 Q HA -0.016 4.324 4.340 0.000 0.000 0.211 479 Q C 0.302 175.874 176.000 -0.714 0.000 0.967 479 Q CA 0.811 56.231 55.803 -0.638 0.000 0.926 479 Q CB 0.013 28.247 28.738 -0.839 0.000 0.992 479 Q HN 0.516 nan 8.270 nan 0.000 0.506 480 F N -0.043 119.809 119.950 -0.162 0.000 2.746 480 F HA 0.374 4.901 4.527 0.000 0.000 0.320 480 F C 0.271 175.801 175.800 -0.450 0.000 1.097 480 F CA -0.669 57.119 58.000 -0.353 0.000 1.195 480 F CB 0.838 39.513 39.000 -0.542 0.000 1.056 480 F HN -0.181 nan 8.300 nan 0.000 0.562 481 S N -0.629 114.988 115.700 -0.138 0.000 2.600 481 S HA 0.633 5.103 4.470 0.000 0.000 0.300 481 S C -0.391 174.198 174.600 -0.018 0.000 1.087 481 S CA -0.766 57.390 58.200 -0.073 0.000 0.965 481 S CB 2.146 65.338 63.200 -0.014 0.000 1.089 481 S HN -0.051 nan 8.310 nan 0.000 0.496 482 S N 1.727 117.449 115.700 0.036 0.000 2.620 482 S HA 0.445 4.915 4.470 0.000 0.000 0.244 482 S C -2.012 172.679 174.600 0.153 0.000 1.192 482 S CA -0.450 57.788 58.200 0.062 0.000 1.148 482 S CB 0.180 63.398 63.200 0.030 0.000 1.106 482 S HN 0.626 nan 8.310 nan 0.000 0.474 483 Y N 3.365 123.661 120.300 -0.008 0.000 2.345 483 Y HA 0.554 5.105 4.550 0.000 0.000 0.331 483 Y C -0.407 175.497 175.900 0.007 0.000 0.959 483 Y CA -0.838 57.260 58.100 -0.003 0.000 1.204 483 Y CB 1.228 39.672 38.460 -0.027 0.000 1.135 483 Y HN 0.663 nan 8.280 nan 0.000 0.477 484 E N 8.360 128.351 120.200 -0.348 0.000 3.132 484 E HA 0.172 4.522 4.350 0.000 0.000 0.241 484 E C -2.191 174.173 176.600 -0.392 0.000 1.196 484 E CA -1.780 54.424 56.400 -0.328 0.000 0.869 484 E CB 1.017 30.649 29.700 -0.113 0.000 1.387 484 E HN 0.462 nan 8.360 nan 0.000 0.393 485 P HA -0.238 nan 4.420 nan 0.000 0.219 485 P C 0.860 178.045 177.300 -0.192 0.000 1.144 485 P CA 1.192 64.032 63.100 -0.434 0.000 0.806 485 P CB 0.502 31.946 31.700 -0.427 0.000 0.771 486 E N -0.463 119.644 120.200 -0.155 0.000 2.106 486 E HA -0.072 4.279 4.350 0.000 0.000 0.192 486 E C 2.175 178.754 176.600 -0.034 0.000 0.984 486 E CA 0.702 57.057 56.400 -0.075 0.000 0.806 486 E CB -0.485 29.178 29.700 -0.062 0.000 0.750 486 E HN 0.353 nan 8.360 nan 0.000 0.458 487 L N -1.101 120.107 121.223 -0.025 0.000 2.130 487 L HA 0.095 4.436 4.340 0.000 0.000 0.200 487 L C 0.207 177.169 176.870 0.153 0.000 1.075 487 L CA 0.408 55.274 54.840 0.044 0.000 0.768 487 L CB 0.485 42.565 42.059 0.035 0.000 0.933 487 L HN -0.028 nan 8.230 nan 0.000 0.451 488 F N 0.158 120.072 119.950 -0.061 0.000 2.573 488 F HA 0.388 4.915 4.527 0.000 0.000 0.316 488 F C -1.973 173.818 175.800 -0.015 0.000 1.148 488 F CA -2.388 55.606 58.000 -0.010 0.000 0.940 488 F CB 1.294 40.298 39.000 0.007 0.000 1.214 488 F HN -0.211 nan 8.300 nan 0.000 0.448 489 P HA -0.013 nan 4.420 nan 0.000 0.218 489 P C 0.526 177.649 177.300 -0.296 0.000 1.146 489 P CA 1.023 63.908 63.100 -0.358 0.000 0.813 489 P CB 0.186 31.747 31.700 -0.231 0.000 0.778 490 G N -0.075 108.252 108.800 -0.788 0.000 2.462 490 G HA2 0.486 4.446 3.960 0.000 0.000 0.319 490 G HA3 0.486 4.446 3.960 0.000 0.000 0.319 490 G C -1.197 173.684 174.900 -0.031 0.000 1.171 490 G CA -0.719 43.976 45.100 -0.674 0.000 0.920 490 G HN 0.205 nan 8.290 nan 0.000 0.499 491 L N 0.971 122.126 121.223 -0.113 0.000 2.292 491 L HA 0.533 4.873 4.340 0.000 0.000 0.284 491 L C -0.387 176.505 176.870 0.035 0.000 1.065 491 L CA -0.789 54.081 54.840 0.050 0.000 0.806 491 L CB 0.774 42.715 42.059 -0.197 0.000 1.175 491 L HN 0.317 nan 8.230 nan 0.000 0.431 492 I N 5.582 126.219 120.570 0.112 0.000 2.306 492 I HA 0.143 4.313 4.170 0.000 0.000 0.288 492 I C -1.030 175.147 176.117 0.100 0.000 1.036 492 I CA -0.355 61.001 61.300 0.093 0.000 1.221 492 I CB 0.656 38.694 38.000 0.063 0.000 1.385 492 I HN 0.503 nan 8.210 nan 0.000 0.472 493 Y N 6.780 127.093 120.300 0.022 0.000 2.335 493 Y HA 0.447 4.998 4.550 0.000 0.000 0.339 493 Y C -0.027 175.910 175.900 0.061 0.000 0.987 493 Y CA -0.637 57.491 58.100 0.046 0.000 1.140 493 Y CB 0.890 39.360 38.460 0.016 0.000 1.173 493 Y HN 0.427 nan 8.280 nan 0.000 0.486 494 R N 6.706 127.109 120.500 -0.161 0.000 2.215 494 R HA 0.336 4.676 4.340 0.000 0.000 0.337 494 R C -0.640 175.644 176.300 -0.027 0.000 1.010 494 R CA -0.459 55.628 56.100 -0.022 0.000 0.871 494 R CB 0.996 31.287 30.300 -0.016 0.000 1.134 494 R HN 0.706 nan 8.270 nan 0.000 0.477 495 M N 3.510 123.186 119.600 0.128 0.000 2.249 495 M HA 0.231 4.711 4.480 0.000 0.000 0.351 495 M C 0.637 176.942 176.300 0.009 0.000 1.180 495 M CA 0.023 55.383 55.300 0.101 0.000 1.127 495 M CB 0.974 33.669 32.600 0.159 0.000 1.546 495 M HN 0.651 nan 8.290 nan 0.000 0.461 496 I N 1.814 122.351 120.570 -0.056 0.000 2.703 496 I HA 0.054 4.224 4.170 0.000 0.000 0.259 496 I C 0.632 176.739 176.117 -0.016 0.000 1.151 496 I CA 0.675 61.954 61.300 -0.035 0.000 1.470 496 I CB 0.058 38.023 38.000 -0.057 0.000 1.112 496 I HN 0.554 nan 8.210 nan 0.000 0.437 497 K N 2.751 123.140 120.400 -0.019 0.000 2.687 497 K HA 0.319 4.639 4.320 0.000 0.000 0.249 497 K C -2.679 173.925 176.600 0.006 0.000 0.994 497 K CA -1.551 54.734 56.287 -0.004 0.000 0.913 497 K CB 1.953 34.449 32.500 -0.008 0.000 1.202 497 K HN -0.201 nan 8.250 nan 0.000 0.460 498 P HA 0.081 nan 4.420 nan 0.000 0.275 498 P C -0.944 176.368 177.300 0.020 0.000 1.266 498 P CA -0.471 62.640 63.100 0.017 0.000 0.793 498 P CB 0.675 32.388 31.700 0.021 0.000 1.074 499 R N 1.383 121.893 120.500 0.016 0.000 3.266 499 R HA 0.350 4.690 4.340 0.000 0.000 0.224 499 R C 0.045 176.361 176.300 0.026 0.000 1.525 499 R CA -0.310 55.801 56.100 0.018 0.000 1.364 499 R CB -1.414 28.892 30.300 0.011 0.000 1.276 499 R HN 0.521 nan 8.270 nan 0.000 0.660 500 I N -0.444 120.152 120.570 0.045 0.000 2.934 500 I HA 0.515 4.685 4.170 0.000 0.000 0.306 500 I C -1.242 174.924 176.117 0.083 0.000 1.110 500 I CA -1.128 60.205 61.300 0.054 0.000 1.019 500 I CB 2.312 40.344 38.000 0.055 0.000 1.227 500 I HN -0.061 nan 8.210 nan 0.000 0.434 501 V N 5.392 125.353 119.914 0.078 0.000 2.435 501 V HA 0.504 4.625 4.120 0.000 0.000 0.290 501 V C -0.215 175.952 176.094 0.122 0.000 1.030 501 V CA -0.422 61.937 62.300 0.098 0.000 0.881 501 V CB 1.346 33.206 31.823 0.061 0.000 0.983 501 V HN 0.526 nan 8.190 nan 0.000 0.445 502 L N 5.554 126.877 121.223 0.168 0.000 2.346 502 L HA 0.597 4.937 4.340 0.000 0.000 0.274 502 L C -0.490 176.465 176.870 0.141 0.000 1.007 502 L CA -0.178 54.758 54.840 0.160 0.000 0.818 502 L CB 1.719 43.870 42.059 0.153 0.000 1.284 502 L HN 0.406 nan 8.230 nan 0.000 0.424 503 L N 4.296 125.605 121.223 0.143 0.000 2.294 503 L HA 0.558 4.899 4.340 0.000 0.000 0.283 503 L C -0.757 176.113 176.870 0.001 0.000 1.015 503 L CA -0.273 54.617 54.840 0.082 0.000 0.831 503 L CB 1.124 43.355 42.059 0.286 0.000 1.217 503 L HN 0.470 nan 8.230 nan 0.000 0.420 504 I N 3.028 123.476 120.570 -0.204 0.000 2.354 504 I HA 0.414 4.584 4.170 0.000 0.000 0.292 504 I C -0.735 175.138 176.117 -0.407 0.000 0.989 504 I CA -0.342 60.867 61.300 -0.152 0.000 1.188 504 I CB 1.413 39.350 38.000 -0.105 0.000 1.342 504 I HN 0.307 nan 8.210 nan 0.000 0.457 505 F N 4.316 124.270 119.950 0.007 0.000 2.508 505 F HA 0.315 4.842 4.527 0.000 0.000 0.325 505 F C 1.176 176.959 175.800 -0.029 0.000 1.090 505 F CA -0.726 57.265 58.000 -0.015 0.000 0.945 505 F CB 1.467 40.455 39.000 -0.019 0.000 1.156 505 F HN 0.113 nan 8.300 nan 0.000 0.463 506 V N 1.136 121.127 119.914 0.129 0.000 2.357 506 V HA -0.362 3.758 4.120 0.000 0.000 0.257 506 V C 2.094 178.240 176.094 0.086 0.000 1.082 506 V CA 2.594 64.941 62.300 0.078 0.000 1.078 506 V CB -0.908 30.964 31.823 0.082 0.000 0.663 506 V HN 0.914 nan 8.190 nan 0.000 0.455 507 S N -0.505 115.258 115.700 0.105 0.000 2.555 507 S HA 0.172 4.642 4.470 0.000 0.000 0.230 507 S C 1.675 176.290 174.600 0.024 0.000 0.978 507 S CA 0.992 59.229 58.200 0.061 0.000 0.934 507 S CB 0.300 63.523 63.200 0.038 0.000 0.766 507 S HN 1.331 nan 8.310 nan 0.000 0.533 508 G N 0.522 109.333 108.800 0.019 0.000 2.176 508 G HA2 -0.198 3.762 3.960 0.000 0.000 0.232 508 G HA3 -0.198 3.762 3.960 0.000 0.000 0.232 508 G C -0.016 174.866 174.900 -0.030 0.000 0.986 508 G CA -0.038 45.005 45.100 -0.095 0.000 0.643 508 G HN 0.445 nan 8.290 nan 0.000 0.522 509 K N 0.483 120.915 120.400 0.054 0.000 2.270 509 K HA 0.638 4.958 4.320 0.000 0.000 0.276 509 K C 0.104 176.823 176.600 0.199 0.000 1.023 509 K CA -0.219 56.106 56.287 0.063 0.000 0.955 509 K CB 1.991 34.480 32.500 -0.018 0.000 0.975 509 K HN 0.295 nan 8.250 nan 0.000 0.471 510 V N 2.329 122.340 119.914 0.163 0.000 2.760 510 V HA 0.349 4.469 4.120 0.000 0.000 0.309 510 V C -0.368 175.839 176.094 0.188 0.000 1.077 510 V CA -1.080 61.357 62.300 0.229 0.000 0.910 510 V CB 2.206 34.172 31.823 0.238 0.000 1.008 510 V HN 0.395 nan 8.190 nan 0.000 0.424 511 V N 5.362 125.426 119.914 0.249 0.000 2.581 511 V HA 0.636 4.756 4.120 0.000 0.000 0.303 511 V C -0.643 175.546 176.094 0.158 0.000 1.041 511 V CA -0.586 61.826 62.300 0.187 0.000 0.907 511 V CB 1.831 33.797 31.823 0.238 0.000 0.994 511 V HN 0.673 nan 8.190 nan 0.000 0.442 512 L N 3.486 124.777 121.223 0.113 0.000 2.385 512 L HA 0.826 5.167 4.340 0.000 0.000 0.273 512 L C -0.157 176.754 176.870 0.069 0.000 0.990 512 L CA 0.108 55.010 54.840 0.103 0.000 0.821 512 L CB 2.219 44.341 42.059 0.106 0.000 1.279 512 L HN 0.773 nan 8.230 nan 0.000 0.412 513 T N 0.451 115.043 114.554 0.063 0.000 2.843 513 T HA 0.647 4.997 4.350 0.000 0.000 0.302 513 T C 0.384 175.102 174.700 0.030 0.000 1.232 513 T CA 0.276 62.400 62.100 0.039 0.000 1.009 513 T CB 1.690 70.581 68.868 0.039 0.000 1.254 513 T HN 0.960 nan 8.240 nan 0.000 0.504 514 G N 0.774 109.582 108.800 0.013 0.000 2.218 514 G HA2 0.107 4.067 3.960 0.000 0.000 0.216 514 G HA3 0.107 4.067 3.960 0.000 0.000 0.216 514 G C 0.445 175.344 174.900 -0.002 0.000 0.994 514 G CA 0.168 45.272 45.100 0.007 0.000 0.637 514 G HN 1.381 nan 8.290 nan 0.000 0.505 515 A N 0.170 122.985 122.820 -0.007 0.000 2.445 515 A HA 0.662 4.982 4.320 0.000 0.000 0.242 515 A C 1.332 178.901 177.584 -0.026 0.000 1.075 515 A CA 0.896 52.921 52.037 -0.021 0.000 0.777 515 A CB 0.486 19.462 19.000 -0.040 0.000 1.013 515 A HN 0.119 nan 8.150 nan 0.000 0.493 516 K N 0.038 120.422 120.400 -0.026 0.000 2.308 516 K HA 0.168 4.489 4.320 0.000 0.000 0.197 516 K C 0.170 176.755 176.600 -0.025 0.000 1.049 516 K CA 1.209 57.481 56.287 -0.026 0.000 0.991 516 K CB 0.341 32.829 32.500 -0.021 0.000 0.836 516 K HN 0.845 nan 8.250 nan 0.000 0.500 517 V N -0.913 118.980 119.914 -0.035 0.000 2.808 517 V HA 0.354 4.475 4.120 0.000 0.000 0.308 517 V C 0.827 176.864 176.094 -0.094 0.000 1.099 517 V CA -1.178 61.098 62.300 -0.041 0.000 0.920 517 V CB 2.040 33.851 31.823 -0.021 0.000 1.014 517 V HN 0.213 nan 8.190 nan 0.000 0.425 518 R N 3.462 123.878 120.500 -0.140 0.000 2.226 518 R HA -0.131 4.209 4.340 0.000 0.000 0.246 518 R C 1.690 177.706 176.300 -0.473 0.000 1.161 518 R CA 2.160 58.067 56.100 -0.322 0.000 0.997 518 R CB -0.604 29.490 30.300 -0.344 0.000 0.870 518 R HN 1.043 nan 8.270 nan 0.000 0.465 519 A N 1.443 124.134 122.820 -0.215 0.000 1.972 519 A HA -0.170 4.150 4.320 0.000 0.000 0.219 519 A C 1.904 179.456 177.584 -0.054 0.000 1.169 519 A CA 1.575 53.562 52.037 -0.083 0.000 0.635 519 A CB -0.359 18.654 19.000 0.022 0.000 0.810 519 A HN 0.579 nan 8.150 nan 0.000 0.446 520 E N -0.377 119.783 120.200 -0.066 0.000 2.153 520 E HA -0.138 4.212 4.350 0.000 0.000 0.194 520 E C 1.772 178.364 176.600 -0.013 0.000 0.988 520 E CA 1.094 57.481 56.400 -0.021 0.000 0.811 520 E CB -0.236 29.452 29.700 -0.020 0.000 0.746 520 E HN 0.715 nan 8.360 nan 0.000 0.466 521 I N 0.110 120.623 120.570 -0.096 0.000 2.286 521 I HA -0.244 3.926 4.170 0.000 0.000 0.245 521 I C 1.779 177.962 176.117 0.109 0.000 1.104 521 I CA 0.875 62.148 61.300 -0.046 0.000 1.397 521 I CB -0.137 37.767 38.000 -0.160 0.000 1.072 521 I HN 0.139 nan 8.210 nan 0.000 0.417 522 Y N 0.687 121.033 120.300 0.077 0.000 2.293 522 Y HA -0.180 4.370 4.550 0.000 0.000 0.291 522 Y C 2.524 178.492 175.900 0.114 0.000 1.137 522 Y CA 0.744 58.903 58.100 0.099 0.000 1.202 522 Y CB -0.853 37.645 38.460 0.062 0.000 0.990 522 Y HN 0.279 nan 8.280 nan 0.000 0.537 523 E N 0.067 120.401 120.200 0.222 0.000 2.072 523 E HA -0.131 4.219 4.350 0.000 0.000 0.190 523 E C 2.356 179.029 176.600 0.121 0.000 0.982 523 E CA 0.897 57.383 56.400 0.143 0.000 0.803 523 E CB -0.056 29.698 29.700 0.091 0.000 0.755 523 E HN 0.328 nan 8.360 nan 0.000 0.453 524 A N 0.739 123.635 122.820 0.126 0.000 1.877 524 A HA -0.179 4.141 4.320 0.000 0.000 0.216 524 A C 1.987 179.644 177.584 0.122 0.000 1.186 524 A CA 1.281 53.381 52.037 0.106 0.000 0.620 524 A CB -0.881 18.185 19.000 0.110 0.000 0.822 524 A HN 0.485 nan 8.150 nan 0.000 0.443 525 F N 0.916 120.909 119.950 0.071 0.000 2.102 525 F HA -0.120 4.408 4.527 0.000 0.000 0.298 525 F C 2.201 178.050 175.800 0.082 0.000 1.105 525 F CA 1.982 60.025 58.000 0.071 0.000 1.239 525 F CB -0.115 38.933 39.000 0.080 0.000 0.991 525 F HN 0.197 nan 8.300 nan 0.000 0.474 526 E N 0.415 120.647 120.200 0.054 0.000 2.265 526 E HA -0.184 4.167 4.350 0.000 0.000 0.196 526 E C 1.839 178.408 176.600 -0.052 0.000 0.996 526 E CA 0.801 57.187 56.400 -0.024 0.000 0.832 526 E CB -0.537 29.206 29.700 0.073 0.000 0.756 526 E HN 0.480 nan 8.360 nan 0.000 0.491 527 N N 0.424 119.098 118.700 -0.045 0.000 2.207 527 N HA -0.080 4.660 4.740 0.000 0.000 0.182 527 N C 1.834 177.284 175.510 -0.100 0.000 1.020 527 N CA 0.429 53.453 53.050 -0.044 0.000 0.858 527 N CB -0.180 38.294 38.487 -0.023 0.000 0.991 527 N HN 0.125 nan 8.380 nan 0.000 0.427 528 I N 0.397 120.856 120.570 -0.185 0.000 2.617 528 I HA -0.147 4.024 4.170 0.000 0.000 0.256 528 I C 1.887 177.858 176.117 -0.243 0.000 1.167 528 I CA 0.466 61.614 61.300 -0.255 0.000 1.469 528 I CB -0.301 37.521 38.000 -0.297 0.000 1.098 528 I HN 0.061 nan 8.210 nan 0.000 0.436 529 Y N 3.111 123.103 120.300 -0.512 0.000 2.081 529 Y HA -0.171 4.380 4.550 0.000 0.000 0.280 529 Y C -0.637 175.187 175.900 -0.127 0.000 1.163 529 Y CA 1.943 59.789 58.100 -0.424 0.000 1.135 529 Y CB -1.921 36.233 38.460 -0.510 0.000 0.970 529 Y HN 0.206 nan 8.280 nan 0.000 0.498 530 P HA -0.166 nan 4.420 nan 0.000 0.220 530 P C 1.648 178.893 177.300 -0.092 0.000 1.148 530 P CA 1.613 64.630 63.100 -0.138 0.000 0.803 530 P CB -0.072 31.613 31.700 -0.026 0.000 0.782 531 I N -0.233 120.310 120.570 -0.046 0.000 2.202 531 I HA -0.193 3.978 4.170 0.000 0.000 0.242 531 I C 2.699 178.866 176.117 0.083 0.000 1.091 531 I CA 1.294 62.625 61.300 0.052 0.000 1.368 531 I CB -1.235 36.769 38.000 0.006 0.000 1.058 531 I HN -0.185 nan 8.210 nan 0.000 0.410 532 L N -0.151 121.060 121.223 -0.020 0.000 2.042 532 L HA -0.266 4.074 4.340 0.000 0.000 0.210 532 L C 2.381 179.352 176.870 0.168 0.000 1.076 532 L CA 1.533 56.416 54.840 0.071 0.000 0.749 532 L CB -0.738 41.334 42.059 0.022 0.000 0.893 532 L HN 0.217 nan 8.230 nan 0.000 0.432 533 K N -0.076 120.305 120.400 -0.032 0.000 2.283 533 K HA -0.082 4.239 4.320 0.000 0.000 0.202 533 K C 1.930 178.429 176.600 -0.168 0.000 1.048 533 K CA 1.000 57.167 56.287 -0.200 0.000 0.948 533 K CB -0.276 31.997 32.500 -0.379 0.000 0.742 533 K HN 0.384 nan 8.250 nan 0.000 0.458 534 G N -0.687 108.065 108.800 -0.079 0.000 2.813 534 G HA2 -0.101 3.859 3.960 0.000 0.000 0.209 534 G HA3 -0.101 3.859 3.960 0.000 0.000 0.209 534 G C 0.600 175.327 174.900 -0.288 0.000 1.150 534 G CA 0.113 45.114 45.100 -0.165 0.000 0.785 534 G HN 0.158 nan 8.290 nan 0.000 0.535 535 F N -0.026 119.886 119.950 -0.062 0.000 2.764 535 F HA 0.418 4.945 4.527 0.000 0.000 0.310 535 F C 1.075 176.869 175.800 -0.010 0.000 1.124 535 F CA -1.079 56.897 58.000 -0.041 0.000 1.252 535 F CB 0.482 39.449 39.000 -0.055 0.000 1.010 535 F HN -0.126 nan 8.300 nan 0.000 0.518 536 R N 2.150 122.690 120.500 0.066 0.000 2.698 536 R HA 0.076 4.416 4.340 0.000 0.000 0.266 536 R C 0.088 176.413 176.300 0.042 0.000 1.026 536 R CA 0.110 56.228 56.100 0.029 0.000 1.102 536 R CB 0.560 30.679 30.300 -0.301 0.000 0.978 536 R HN 0.096 nan 8.270 nan 0.000 0.436 537 K N 1.955 122.408 120.400 0.089 0.000 2.138 537 K HA 0.292 4.612 4.320 0.000 0.000 0.263 537 K C -1.085 175.535 176.600 0.032 0.000 0.965 537 K CA -0.447 55.878 56.287 0.063 0.000 0.868 537 K CB 1.410 33.961 32.500 0.086 0.000 1.083 537 K HN 0.852 nan 8.250 nan 0.000 0.443 538 T N 0.000 114.563 114.554 0.014 0.000 3.816 538 T HA 0.000 4.350 4.350 0.000 0.000 0.228 538 T CA 0.000 62.102 62.100 0.003 0.000 1.349 538 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 538 T HN 0.000 nan 8.240 nan 0.000 0.658