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 1umw_1_B DATA FIRST_RESID 373 DATA SEQUENCE HLSDMLQQLH SVNASKPSER GLVRQEEAED PACIPIFWVS KWVDYSDKYG DATA SEQUENCE LGYQLCDNSV GVLFNDSTRL ILYNDGDSLQ YIERDGTESY LTVSSHPNSL DATA SEQUENCE MKKITLLKYF RNYMSEHLLK AGANITPREG DELARLPYLR TWFRTRSAII DATA SEQUENCE LHLSNGSVQI NFFQDHTKLI LCPLMAAVTY IDEKRDFRTY RLSLLEEYGC DATA SEQUENCE CKELASRLRY ARTMVDKLLS SRS 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 373 H HA 0.000 nan 4.556 nan 0.000 0.296 373 H C 0.000 175.349 175.328 0.036 0.000 0.993 373 H CA 0.000 56.081 56.048 0.055 0.000 1.023 373 H CB 0.000 29.784 29.762 0.037 0.000 1.292 374 L N 0.621 121.855 121.223 0.019 0.000 2.046 374 L HA -0.138 4.196 4.340 -0.011 0.000 0.208 374 L C 2.888 179.741 176.870 -0.028 0.000 1.077 374 L CA 2.226 57.041 54.840 -0.042 0.000 0.747 374 L CB -0.492 41.517 42.059 -0.084 0.000 0.896 374 L HN 0.765 nan 8.230 nan 0.000 0.432 375 S N -0.074 115.618 115.700 -0.014 0.000 2.359 375 S HA -0.235 4.228 4.470 -0.011 0.000 0.224 375 S C 1.636 176.233 174.600 -0.005 0.000 1.035 375 S CA 1.899 60.090 58.200 -0.014 0.000 1.018 375 S CB -0.229 62.966 63.200 -0.010 0.000 0.876 375 S HN 0.403 nan 8.310 nan 0.000 0.448 376 D N 0.862 121.265 120.400 0.006 0.000 2.117 376 D HA -0.117 4.516 4.640 -0.011 0.000 0.197 376 D C 1.937 178.247 176.300 0.016 0.000 0.987 376 D CA 1.273 55.282 54.000 0.014 0.000 0.829 376 D CB -0.483 40.330 40.800 0.021 0.000 0.961 376 D HN 0.478 nan 8.370 nan 0.000 0.460 377 M N 0.058 119.664 119.600 0.011 0.000 2.108 377 M HA -0.176 4.297 4.480 -0.011 0.000 0.261 377 M C 2.037 178.344 176.300 0.010 0.000 1.066 377 M CA 1.070 56.376 55.300 0.010 0.000 1.107 377 M CB 0.018 32.615 32.600 -0.005 0.000 1.356 377 M HN 0.028 nan 8.290 nan 0.000 0.406 378 L N 0.706 121.929 121.223 -0.001 0.000 2.017 378 L HA -0.243 4.091 4.340 -0.011 0.000 0.208 378 L C 2.230 179.124 176.870 0.039 0.000 1.073 378 L CA 1.977 56.820 54.840 0.006 0.000 0.745 378 L CB -0.750 41.297 42.059 -0.020 0.000 0.894 378 L HN 0.403 nan 8.230 nan 0.000 0.432 379 Q N -1.074 118.744 119.800 0.029 0.000 2.124 379 Q HA -0.262 4.072 4.340 -0.011 0.000 0.202 379 Q C 2.218 178.266 176.000 0.081 0.000 0.977 379 Q CA 2.004 57.840 55.803 0.055 0.000 0.850 379 Q CB -0.166 28.589 28.738 0.028 0.000 0.901 379 Q HN 0.672 nan 8.270 nan 0.000 0.429 380 Q N 0.211 120.042 119.800 0.052 0.000 2.079 380 Q HA -0.118 4.216 4.340 -0.011 0.000 0.200 380 Q C 2.127 178.152 176.000 0.042 0.000 0.974 380 Q CA 1.021 56.851 55.803 0.044 0.000 0.840 380 Q CB -0.015 28.745 28.738 0.037 0.000 0.898 380 Q HN 0.353 nan 8.270 nan 0.000 0.430 381 L N -0.617 120.633 121.223 0.046 0.000 2.056 381 L HA -0.191 4.142 4.340 -0.011 0.000 0.207 381 L C 2.482 179.376 176.870 0.039 0.000 1.078 381 L CA 1.344 56.205 54.840 0.034 0.000 0.749 381 L CB -0.465 41.612 42.059 0.030 0.000 0.901 381 L HN 0.320 nan 8.230 nan 0.000 0.433 382 H N -0.668 118.394 119.070 -0.013 0.000 2.319 382 H HA -0.208 4.342 4.556 -0.011 0.000 0.299 382 H C 2.527 177.848 175.328 -0.013 0.000 1.092 382 H CA 2.011 58.050 56.048 -0.014 0.000 1.302 382 H CB -0.007 29.746 29.762 -0.015 0.000 1.373 382 H HN 0.176 nan 8.280 nan 0.000 0.497 383 S N -1.060 114.630 115.700 -0.017 0.000 2.348 383 S HA -0.161 4.303 4.470 -0.011 0.000 0.221 383 S C 2.348 176.888 174.600 -0.100 0.000 1.033 383 S CA 1.303 59.461 58.200 -0.069 0.000 1.010 383 S CB -0.892 62.317 63.200 0.015 0.000 0.891 383 S HN 0.371 nan 8.310 nan 0.000 0.442 384 V N 2.457 122.335 119.914 -0.060 0.000 2.427 384 V HA -0.124 3.989 4.120 -0.011 0.000 0.248 384 V C 1.947 177.990 176.094 -0.085 0.000 1.051 384 V CA 2.292 64.556 62.300 -0.059 0.000 1.048 384 V CB -0.883 30.921 31.823 -0.032 0.000 0.666 384 V HN 0.504 nan 8.190 nan 0.000 0.456 385 N N 1.145 119.785 118.700 -0.100 0.000 2.120 385 N HA -0.076 4.657 4.740 -0.011 0.000 0.188 385 N C 1.851 177.280 175.510 -0.135 0.000 1.024 385 N CA 1.707 54.695 53.050 -0.103 0.000 0.852 385 N CB -0.735 37.703 38.487 -0.082 0.000 1.003 385 N HN 0.572 nan 8.380 nan 0.000 0.424 386 A N 0.667 123.357 122.820 -0.218 0.000 2.019 386 A HA -0.117 4.197 4.320 -0.011 0.000 0.219 386 A C 2.215 179.721 177.584 -0.129 0.000 1.164 386 A CA 1.790 53.697 52.037 -0.216 0.000 0.644 386 A CB -0.633 18.159 19.000 -0.347 0.000 0.805 386 A HN 0.444 nan 8.150 nan 0.000 0.449 387 S N -0.749 114.885 115.700 -0.110 0.000 2.561 387 S HA 0.020 4.483 4.470 -0.011 0.000 0.225 387 S C 0.509 175.068 174.600 -0.068 0.000 0.977 387 S CA 0.413 58.566 58.200 -0.080 0.000 0.926 387 S CB -0.337 62.820 63.200 -0.072 0.000 0.769 387 S HN 0.436 nan 8.310 nan 0.000 0.533 388 K N 1.408 121.765 120.400 -0.071 0.000 4.040 388 K HA -0.101 4.212 4.320 -0.011 0.000 0.279 388 K C -2.003 174.562 176.600 -0.057 0.000 0.890 388 K CA 0.851 57.102 56.287 -0.061 0.000 0.782 388 K CB -1.554 30.916 32.500 -0.051 0.000 1.613 388 K HN 0.445 nan 8.250 nan 0.000 0.440 389 P HA -0.159 nan 4.420 nan 0.000 0.225 389 P C 1.078 178.344 177.300 -0.057 0.000 1.148 389 P CA 1.459 64.523 63.100 -0.060 0.000 0.779 389 P CB 0.163 31.820 31.700 -0.071 0.000 0.780 390 S N -1.371 114.294 115.700 -0.058 0.000 2.548 390 S HA 0.077 4.540 4.470 -0.011 0.000 0.215 390 S C 0.961 175.537 174.600 -0.040 0.000 0.976 390 S CA -0.186 57.982 58.200 -0.053 0.000 0.908 390 S CB -0.617 62.547 63.200 -0.060 0.000 0.781 390 S HN 0.143 nan 8.310 nan 0.000 0.519 391 E N 2.029 122.206 120.200 -0.038 0.000 2.341 391 E HA 0.273 4.616 4.350 -0.011 0.000 0.279 391 E C -0.461 176.122 176.600 -0.028 0.000 1.395 391 E CA -0.314 56.067 56.400 -0.032 0.000 1.648 391 E CB 0.311 29.992 29.700 -0.032 0.000 1.524 391 E HN 0.277 nan 8.360 nan 0.000 0.462 392 R N -0.629 119.856 120.500 -0.025 0.000 2.807 392 R HA 0.308 4.642 4.340 -0.011 0.000 0.276 392 R C 1.020 177.311 176.300 -0.014 0.000 0.979 392 R CA -0.585 55.503 56.100 -0.020 0.000 0.928 392 R CB 1.430 31.720 30.300 -0.018 0.000 1.191 392 R HN 0.312 nan 8.270 nan 0.000 0.471 393 G N 1.036 109.829 108.800 -0.011 0.000 2.404 393 G HA2 -0.126 3.828 3.960 -0.011 0.000 0.215 393 G HA3 -0.126 3.828 3.960 -0.011 0.000 0.215 393 G C 0.107 175.006 174.900 -0.002 0.000 1.174 393 G CA 0.676 45.772 45.100 -0.007 0.000 0.780 393 G HN 0.314 nan 8.290 nan 0.000 0.537 394 L N 1.095 122.320 121.223 0.003 0.000 2.319 394 L HA 0.643 4.977 4.340 -0.011 0.000 0.281 394 L C -0.680 176.203 176.870 0.021 0.000 1.005 394 L CA -0.963 53.885 54.840 0.012 0.000 0.828 394 L CB 2.142 44.213 42.059 0.019 0.000 1.227 394 L HN -0.102 nan 8.230 nan 0.000 0.415 395 V N 6.246 126.170 119.914 0.017 0.000 2.439 395 V HA 0.515 4.629 4.120 -0.011 0.000 0.282 395 V C 0.429 176.544 176.094 0.034 0.000 1.039 395 V CA -0.435 61.878 62.300 0.020 0.000 0.913 395 V CB 1.354 33.175 31.823 -0.003 0.000 0.983 395 V HN 0.696 nan 8.190 nan 0.000 0.460 396 R N 2.907 123.447 120.500 0.067 0.000 2.835 396 R HA 0.218 4.551 4.340 -0.011 0.000 0.290 396 R C 1.099 177.407 176.300 0.014 0.000 1.410 396 R CA -0.204 55.922 56.100 0.044 0.000 1.590 396 R CB 0.621 30.968 30.300 0.079 0.000 1.288 396 R HN 0.782 nan 8.270 nan 0.000 0.637 397 Q N 1.221 121.024 119.800 0.005 0.000 2.152 397 Q HA -0.257 4.076 4.340 -0.011 0.000 0.206 397 Q C 1.613 177.659 176.000 0.077 0.000 0.985 397 Q CA 1.781 57.576 55.803 -0.014 0.000 0.863 397 Q CB 0.234 28.931 28.738 -0.067 0.000 0.904 397 Q HN 0.476 nan 8.270 nan 0.000 0.422 398 E N -0.207 120.020 120.200 0.045 0.000 2.160 398 E HA -0.216 4.127 4.350 -0.011 0.000 0.195 398 E C 1.389 177.955 176.600 -0.056 0.000 0.991 398 E CA 1.015 57.435 56.400 0.033 0.000 0.810 398 E CB 0.154 29.842 29.700 -0.019 0.000 0.742 398 E HN 0.351 nan 8.360 nan 0.000 0.466 399 E N -0.514 119.555 120.200 -0.217 0.000 2.409 399 E HA -0.109 4.235 4.350 -0.011 0.000 0.198 399 E C 1.357 177.774 176.600 -0.305 0.000 1.024 399 E CA 0.735 56.851 56.400 -0.473 0.000 0.861 399 E CB 0.256 29.194 29.700 -1.269 0.000 0.788 399 E HN 0.323 nan 8.360 nan 0.000 0.521 400 A N 0.782 123.585 122.820 -0.028 0.000 2.267 400 A HA 0.032 4.345 4.320 -0.011 0.000 0.213 400 A C 0.771 178.486 177.584 0.217 0.000 1.192 400 A CA -0.164 51.972 52.037 0.166 0.000 0.851 400 A CB 0.092 19.235 19.000 0.240 0.000 0.881 400 A HN 0.050 nan 8.150 nan 0.000 0.494 401 E N 0.844 121.122 120.200 0.130 0.000 2.392 401 E HA 0.206 4.549 4.350 -0.011 0.000 0.264 401 E C -1.080 175.484 176.600 -0.060 0.000 1.024 401 E CA 0.136 56.491 56.400 -0.075 0.000 0.903 401 E CB 0.502 30.109 29.700 -0.156 0.000 0.963 401 E HN 0.196 nan 8.360 nan 0.000 0.432 402 D N 3.447 123.795 120.400 -0.087 0.000 2.328 402 D HA 0.173 4.807 4.640 -0.011 0.000 0.243 402 D C -2.219 174.053 176.300 -0.048 0.000 1.324 402 D CA -2.038 51.937 54.000 -0.041 0.000 0.966 402 D CB 1.336 42.137 40.800 0.001 0.000 1.324 402 D HN 0.034 nan 8.370 nan 0.000 0.549 403 P HA -0.105 nan 4.420 nan 0.000 0.217 403 P C 1.050 178.349 177.300 -0.002 0.000 1.148 403 P CA 1.023 64.107 63.100 -0.028 0.000 0.828 403 P CB 0.274 31.959 31.700 -0.025 0.000 0.783 404 A N -1.958 120.862 122.820 -0.000 0.000 2.248 404 A HA -0.112 4.201 4.320 -0.011 0.000 0.210 404 A C 1.919 179.513 177.584 0.016 0.000 1.174 404 A CA 0.958 53.001 52.037 0.009 0.000 0.750 404 A CB -1.509 17.497 19.000 0.009 0.000 0.780 404 A HN 0.251 nan 8.150 nan 0.000 0.478 405 C N -0.584 118.725 119.300 0.014 0.000 2.926 405 C HA 0.352 4.806 4.460 -0.011 0.000 0.272 405 C C 0.942 175.951 174.990 0.031 0.000 1.249 405 C CA -0.828 58.204 59.018 0.024 0.000 1.691 405 C CB -1.274 26.479 27.740 0.022 0.000 1.983 405 C HN 0.545 nan 8.230 nan 0.000 0.615 406 I N 4.519 125.107 120.570 0.030 0.000 2.821 406 I HA 0.015 4.179 4.170 -0.011 0.000 0.294 406 I C -1.636 174.528 176.117 0.079 0.000 1.210 406 I CA -0.517 60.810 61.300 0.045 0.000 1.430 406 I CB 0.159 38.196 38.000 0.062 0.000 1.356 406 I HN 0.081 nan 8.210 nan 0.000 0.563 407 P HA 0.010 nan 4.420 nan 0.000 0.268 407 P C 0.660 178.067 177.300 0.178 0.000 1.208 407 P CA 0.225 63.431 63.100 0.176 0.000 0.777 407 P CB 0.928 32.791 31.700 0.270 0.000 0.875 408 I N 0.239 120.808 120.570 -0.002 0.000 2.406 408 I HA -0.048 4.116 4.170 -0.011 0.000 0.249 408 I C 0.763 176.494 176.117 -0.644 0.000 1.122 408 I CA 1.314 62.398 61.300 -0.359 0.000 1.431 408 I CB -0.234 37.458 38.000 -0.514 0.000 1.087 408 I HN 0.187 nan 8.210 nan 0.000 0.424 409 F N -0.693 119.293 119.950 0.060 0.000 2.576 409 F HA 0.466 4.987 4.527 -0.010 0.000 0.313 409 F C -0.769 175.115 175.800 0.140 0.000 1.078 409 F CA -0.974 56.984 58.000 -0.071 0.000 0.921 409 F CB 1.720 40.677 39.000 -0.071 0.000 1.232 409 F HN -0.039 nan 8.300 nan 0.000 0.459 410 W N 0.298 121.708 121.300 0.183 0.000 3.074 410 W HA 0.761 5.414 4.660 -0.012 0.000 0.332 410 W C -2.381 174.189 176.519 0.084 0.000 1.253 410 W CA -1.509 55.890 57.345 0.091 0.000 1.180 410 W CB 0.251 29.739 29.460 0.046 0.000 1.445 410 W HN 0.291 nan 8.180 nan 0.000 0.573 411 V N 3.353 123.435 119.914 0.280 0.000 2.439 411 V HA 0.089 4.202 4.120 -0.011 0.000 0.271 411 V C 0.985 177.265 176.094 0.309 0.000 1.040 411 V CA 0.766 63.186 62.300 0.199 0.000 1.002 411 V CB 0.475 32.368 31.823 0.118 0.000 1.000 411 V HN 0.766 nan 8.190 nan 0.000 0.477 412 S N 3.842 119.658 115.700 0.193 0.000 2.470 412 S HA 0.230 4.693 4.470 -0.011 0.000 0.222 412 S C 0.453 175.141 174.600 0.147 0.000 1.024 412 S CA -0.065 58.252 58.200 0.196 0.000 0.931 412 S CB 0.189 63.430 63.200 0.068 0.000 0.791 412 S HN 0.726 nan 8.310 nan 0.000 0.513 413 K N 0.579 121.061 120.400 0.137 0.000 2.551 413 K HA 0.479 4.792 4.320 -0.011 0.000 0.269 413 K C -1.723 174.964 176.600 0.145 0.000 0.949 413 K CA -0.816 55.498 56.287 0.045 0.000 0.849 413 K CB 2.015 34.502 32.500 -0.022 0.000 1.411 413 K HN 0.464 nan 8.250 nan 0.000 0.432 414 W N -0.396 120.888 121.300 -0.026 0.000 3.137 414 W HA 0.672 5.323 4.660 -0.015 0.000 0.324 414 W C -1.893 174.525 176.519 -0.168 0.000 1.253 414 W CA -0.969 56.310 57.345 -0.110 0.000 1.183 414 W CB 0.438 29.811 29.460 -0.145 0.000 1.424 414 W HN 0.205 nan 8.180 nan 0.000 0.566 415 V N 2.099 121.998 119.914 -0.025 0.000 2.569 415 V HA 0.098 4.211 4.120 -0.011 0.000 0.301 415 V C -0.850 175.113 176.094 -0.217 0.000 1.044 415 V CA -0.264 61.884 62.300 -0.253 0.000 0.874 415 V CB 1.602 33.110 31.823 -0.526 0.000 1.002 415 V HN 0.537 nan 8.190 nan 0.000 0.424 416 D N 3.656 124.067 120.400 0.019 0.000 2.468 416 D HA 0.203 4.837 4.640 -0.011 0.000 0.218 416 D C -0.121 176.357 176.300 0.296 0.000 1.155 416 D CA 0.106 54.143 54.000 0.062 0.000 0.924 416 D CB 0.145 41.060 40.800 0.191 0.000 1.029 416 D HN 0.633 nan 8.370 nan 0.000 0.515 417 Y N 1.553 121.953 120.300 0.166 0.000 2.751 417 Y HA 0.018 4.567 4.550 -0.001 0.000 0.289 417 Y C 1.995 178.056 175.900 0.267 0.000 1.110 417 Y CA -0.587 57.681 58.100 0.280 0.000 1.251 417 Y CB 0.522 39.303 38.460 0.535 0.000 1.178 417 Y HN 0.379 nan 8.280 nan 0.000 0.540 418 S N -1.600 114.340 115.700 0.401 0.000 2.500 418 S HA -0.202 4.262 4.470 -0.011 0.000 0.239 418 S C 1.498 176.241 174.600 0.238 0.000 0.989 418 S CA 0.971 59.393 58.200 0.371 0.000 0.951 418 S CB -0.083 63.434 63.200 0.529 0.000 0.759 418 S HN 0.465 nan 8.310 nan 0.000 0.523 419 D N 1.964 122.474 120.400 0.183 0.000 2.149 419 D HA -0.091 4.542 4.640 -0.011 0.000 0.198 419 D C 1.643 177.916 176.300 -0.045 0.000 0.990 419 D CA 1.221 55.258 54.000 0.062 0.000 0.839 419 D CB 0.114 40.926 40.800 0.020 0.000 0.948 419 D HN 0.635 nan 8.370 nan 0.000 0.460 420 K N -2.744 117.569 120.400 -0.145 0.000 2.585 420 K HA 0.089 4.402 4.320 -0.011 0.000 0.210 420 K C 1.195 177.557 176.600 -0.398 0.000 1.504 420 K CA -0.061 55.978 56.287 -0.412 0.000 1.029 420 K CB 0.862 32.862 32.500 -0.833 0.000 1.332 420 K HN 0.145 nan 8.250 nan 0.000 0.569 421 Y N 0.330 120.788 120.300 0.264 0.000 2.817 421 Y HA 0.345 4.899 4.550 0.008 0.000 0.257 421 Y C 1.160 177.337 175.900 0.461 0.000 1.055 421 Y CA -0.074 58.253 58.100 0.378 0.000 1.319 421 Y CB 1.410 40.135 38.460 0.442 0.000 1.481 421 Y HN 0.113 nan 8.280 nan 0.000 0.471 422 G N 0.158 109.305 108.800 0.579 0.000 2.351 422 G HA2 0.248 4.201 3.960 -0.011 0.000 0.279 422 G HA3 0.248 4.201 3.960 -0.011 0.000 0.279 422 G C -2.454 172.555 174.900 0.182 0.000 1.297 422 G CA -0.983 44.340 45.100 0.372 0.000 0.886 422 G HN 0.071 nan 8.290 nan 0.000 0.493 423 L N 0.994 122.178 121.223 -0.066 0.000 2.313 423 L HA 0.779 5.113 4.340 -0.011 0.000 0.283 423 L C 0.644 177.176 176.870 -0.562 0.000 1.013 423 L CA -0.152 54.456 54.840 -0.385 0.000 0.816 423 L CB 1.430 43.053 42.059 -0.726 0.000 1.236 423 L HN 1.041 nan 8.230 nan 0.000 0.419 424 G N 3.136 111.358 108.800 -0.963 0.000 2.389 424 G HA2 0.582 4.535 3.960 -0.011 0.000 0.328 424 G HA3 0.582 4.535 3.960 -0.011 0.000 0.328 424 G C -1.760 172.901 174.900 -0.398 0.000 1.133 424 G CA -0.314 44.164 45.100 -1.037 0.000 0.891 424 G HN 0.698 nan 8.290 nan 0.000 0.485 425 Y N -1.660 118.450 120.300 -0.316 0.000 2.656 425 Y HA 0.693 5.235 4.550 -0.013 0.000 0.334 425 Y C -0.888 174.949 175.900 -0.106 0.000 1.179 425 Y CA -1.444 56.569 58.100 -0.145 0.000 1.050 425 Y CB 1.457 39.842 38.460 -0.124 0.000 1.308 425 Y HN 0.589 nan 8.280 nan 0.000 0.456 426 Q N 2.509 122.363 119.800 0.091 0.000 2.342 426 Q HA 0.616 4.950 4.340 -0.011 0.000 0.267 426 Q C -1.815 174.248 176.000 0.105 0.000 1.038 426 Q CA -0.910 54.898 55.803 0.009 0.000 0.832 426 Q CB 2.023 30.750 28.738 -0.019 0.000 1.323 426 Q HN 0.930 nan 8.270 nan 0.000 0.448 427 L N 2.602 123.844 121.223 0.032 0.000 2.343 427 L HA 0.238 4.571 4.340 -0.011 0.000 0.275 427 L C 1.633 178.414 176.870 -0.149 0.000 1.056 427 L CA -0.836 53.990 54.840 -0.023 0.000 0.804 427 L CB 1.102 43.152 42.059 -0.016 0.000 1.203 427 L HN 0.988 nan 8.230 nan 0.000 0.440 428 C N -1.791 117.269 119.300 -0.399 0.000 2.385 428 C HA -0.139 4.315 4.460 -0.011 0.000 0.306 428 C C 1.678 176.481 174.990 -0.312 0.000 1.433 428 C CA 0.393 59.089 59.018 -0.536 0.000 1.796 428 C CB -1.120 25.774 27.740 -1.410 0.000 1.749 428 C HN 0.914 nan 8.230 nan 0.000 0.565 429 D N 0.574 120.876 120.400 -0.165 0.000 2.347 429 D HA -0.017 4.616 4.640 -0.011 0.000 0.215 429 D C 1.229 177.507 176.300 -0.036 0.000 0.976 429 D CA 0.883 54.857 54.000 -0.043 0.000 0.884 429 D CB -0.243 40.627 40.800 0.116 0.000 0.915 429 D HN 0.594 nan 8.370 nan 0.000 0.526 430 N N -1.102 117.563 118.700 -0.060 0.000 2.962 430 N HA -0.170 4.563 4.740 -0.011 0.000 0.206 430 N C -0.212 175.274 175.510 -0.040 0.000 0.907 430 N CA 1.020 54.044 53.050 -0.043 0.000 1.029 430 N CB -1.624 36.848 38.487 -0.025 0.000 1.009 430 N HN 0.348 nan 8.380 nan 0.000 0.587 431 S N 0.366 116.039 115.700 -0.045 0.000 2.593 431 S HA 0.600 5.063 4.470 -0.011 0.000 0.269 431 S C 0.670 175.193 174.600 -0.129 0.000 1.334 431 S CA 0.007 58.159 58.200 -0.080 0.000 1.015 431 S CB 2.278 65.404 63.200 -0.124 0.000 0.912 431 S HN 0.495 nan 8.310 nan 0.000 0.541 432 V N -1.608 118.199 119.914 -0.180 0.000 3.074 432 V HA 1.054 5.168 4.120 -0.011 0.000 0.314 432 V C 0.200 176.026 176.094 -0.448 0.000 1.117 432 V CA -0.198 61.927 62.300 -0.291 0.000 1.014 432 V CB 1.297 33.002 31.823 -0.197 0.000 1.057 432 V HN 1.381 nan 8.190 nan 0.000 0.438 433 G N -0.731 107.555 108.800 -0.857 0.000 2.608 433 G HA2 0.726 4.680 3.960 -0.011 0.000 0.291 433 G HA3 0.726 4.680 3.960 -0.011 0.000 0.291 433 G C -1.747 172.550 174.900 -1.005 0.000 1.425 433 G CA -0.162 44.395 45.100 -0.905 0.000 0.787 433 G HN 1.819 nan 8.290 nan 0.000 0.484 434 V N -0.399 119.214 119.914 -0.502 0.000 3.048 434 V HA 0.738 4.851 4.120 -0.011 0.000 0.303 434 V C -1.879 174.049 176.094 -0.276 0.000 1.214 434 V CA -0.852 61.178 62.300 -0.450 0.000 0.984 434 V CB 2.019 33.432 31.823 -0.684 0.000 1.054 434 V HN 1.139 nan 8.190 nan 0.000 0.430 435 L N 6.629 127.752 121.223 -0.167 0.000 2.301 435 L HA 0.663 4.996 4.340 -0.011 0.000 0.278 435 L C -0.793 176.080 176.870 0.004 0.000 1.022 435 L CA -0.024 54.816 54.840 -0.000 0.000 0.854 435 L CB 0.452 42.617 42.059 0.176 0.000 1.226 435 L HN 0.581 nan 8.230 nan 0.000 0.429 436 F N 2.793 122.860 119.950 0.195 0.000 2.444 436 F HA 0.180 4.698 4.527 -0.015 0.000 0.331 436 F C 1.672 177.593 175.800 0.201 0.000 1.167 436 F CA -0.093 58.040 58.000 0.221 0.000 1.262 436 F CB 0.420 39.544 39.000 0.206 0.000 1.196 436 F HN 0.496 nan 8.300 nan 0.000 0.583 437 N N 0.842 119.799 118.700 0.429 0.000 2.519 437 N HA -0.126 4.607 4.740 -0.011 0.000 0.186 437 N C 0.496 176.127 175.510 0.201 0.000 1.062 437 N CA 0.876 54.091 53.050 0.276 0.000 0.910 437 N CB -0.545 38.084 38.487 0.236 0.000 0.958 437 N HN 0.501 nan 8.380 nan 0.000 0.445 438 D N -1.998 118.531 120.400 0.215 0.000 2.427 438 D HA 0.217 4.851 4.640 -0.011 0.000 0.224 438 D C 0.110 176.483 176.300 0.121 0.000 1.157 438 D CA -0.267 53.817 54.000 0.139 0.000 0.828 438 D CB 0.080 40.948 40.800 0.113 0.000 0.974 438 D HN -0.170 nan 8.370 nan 0.000 0.498 439 S N -1.722 114.064 115.700 0.144 0.000 2.857 439 S HA -0.220 4.244 4.470 -0.011 0.000 0.268 439 S C 0.773 175.416 174.600 0.072 0.000 1.297 439 S CA 1.251 59.511 58.200 0.100 0.000 1.280 439 S CB -2.441 60.791 63.200 0.053 0.000 1.562 439 S HN 0.811 nan 8.310 nan 0.000 0.661 440 T N 0.452 115.078 114.554 0.119 0.000 2.882 440 T HA 0.688 5.031 4.350 -0.011 0.000 0.287 440 T C -0.120 174.659 174.700 0.132 0.000 1.014 440 T CA -0.597 61.525 62.100 0.036 0.000 1.049 440 T CB 1.095 70.008 68.868 0.075 0.000 1.001 440 T HN 0.471 nan 8.240 nan 0.000 0.525 441 R N 0.416 120.874 120.500 -0.070 0.000 2.744 441 R HA 0.745 5.078 4.340 -0.011 0.000 0.279 441 R C -1.622 174.710 176.300 0.054 0.000 0.977 441 R CA -1.051 55.043 56.100 -0.010 0.000 0.906 441 R CB 1.729 31.939 30.300 -0.151 0.000 1.197 441 R HN 0.514 nan 8.270 nan 0.000 0.463 442 L N 2.676 123.993 121.223 0.156 0.000 2.438 442 L HA 0.551 4.885 4.340 -0.011 0.000 0.270 442 L C -1.686 175.210 176.870 0.044 0.000 0.972 442 L CA -0.689 54.288 54.840 0.230 0.000 0.831 442 L CB 1.838 44.170 42.059 0.456 0.000 1.273 442 L HN 0.543 nan 8.230 nan 0.000 0.405 443 I N 5.245 125.821 120.570 0.011 0.000 2.433 443 I HA 0.454 4.618 4.170 -0.011 0.000 0.292 443 I C -0.965 175.103 176.117 -0.082 0.000 1.001 443 I CA -0.385 60.852 61.300 -0.105 0.000 1.119 443 I CB 1.802 39.694 38.000 -0.179 0.000 1.289 443 I HN 0.486 nan 8.210 nan 0.000 0.438 444 L N 8.473 129.629 121.223 -0.112 0.000 2.295 444 L HA 0.495 4.829 4.340 -0.011 0.000 0.281 444 L C -0.788 176.059 176.870 -0.037 0.000 1.018 444 L CA -0.200 54.631 54.840 -0.015 0.000 0.841 444 L CB -0.032 42.025 42.059 -0.002 0.000 1.218 444 L HN 0.355 nan 8.230 nan 0.000 0.424 445 Y N 2.385 122.689 120.300 0.008 0.000 2.554 445 Y HA -0.084 4.459 4.550 -0.010 0.000 0.353 445 Y C 1.636 177.537 175.900 0.002 0.000 1.269 445 Y CA 0.803 58.910 58.100 0.010 0.000 1.494 445 Y CB 0.334 38.811 38.460 0.029 0.000 1.365 445 Y HN 0.788 nan 8.280 nan 0.000 0.664 446 N N 0.410 119.217 118.700 0.178 0.000 2.678 446 N HA -0.085 4.648 4.740 -0.011 0.000 0.199 446 N C -1.413 174.144 175.510 0.078 0.000 1.353 446 N CA 0.600 53.705 53.050 0.091 0.000 0.916 446 N CB -0.827 37.704 38.487 0.073 0.000 1.057 446 N HN 0.493 nan 8.380 nan 0.000 0.449 447 D N -2.345 118.116 120.400 0.101 0.000 2.389 447 D HA 0.285 4.919 4.640 -0.011 0.000 0.256 447 D C 0.725 177.062 176.300 0.061 0.000 1.239 447 D CA -1.174 52.863 54.000 0.062 0.000 0.925 447 D CB 0.458 41.286 40.800 0.046 0.000 1.145 447 D HN 0.044 nan 8.370 nan 0.000 0.542 448 G N 1.879 110.703 108.800 0.040 0.000 3.381 448 G HA2 -0.235 3.719 3.960 -0.011 0.000 0.195 448 G HA3 -0.235 3.719 3.960 -0.011 0.000 0.195 448 G C 0.386 175.306 174.900 0.033 0.000 1.183 448 G CA 0.644 45.763 45.100 0.032 0.000 1.083 448 G HN 0.568 nan 8.290 nan 0.000 0.554 449 D N -1.328 119.102 120.400 0.051 0.000 3.018 449 D HA 0.047 4.681 4.640 -0.011 0.000 0.198 449 D C 1.118 177.461 176.300 0.072 0.000 1.474 449 D CA 0.005 54.032 54.000 0.043 0.000 1.429 449 D CB -0.183 40.632 40.800 0.024 0.000 1.289 449 D HN 0.088 nan 8.370 nan 0.000 0.310 450 S N 0.581 116.331 115.700 0.083 0.000 2.561 450 S HA 0.256 4.720 4.470 -0.011 0.000 0.294 450 S C 0.228 174.998 174.600 0.283 0.000 1.294 450 S CA 0.379 58.642 58.200 0.105 0.000 1.055 450 S CB 0.358 63.510 63.200 -0.081 0.000 0.819 450 S HN 0.179 nan 8.310 nan 0.000 0.503 451 L N 1.943 123.334 121.223 0.281 0.000 2.424 451 L HA 0.535 4.869 4.340 -0.011 0.000 0.258 451 L C -0.487 176.585 176.870 0.337 0.000 0.995 451 L CA -0.541 54.476 54.840 0.294 0.000 0.821 451 L CB 2.195 44.350 42.059 0.160 0.000 1.383 451 L HN 0.555 nan 8.230 nan 0.000 0.410 452 Q N 1.620 121.573 119.800 0.255 0.000 2.304 452 Q HA 0.376 4.709 4.340 -0.011 0.000 0.270 452 Q C -2.134 173.911 176.000 0.075 0.000 1.035 452 Q CA -0.644 55.235 55.803 0.127 0.000 0.781 452 Q CB 2.519 31.345 28.738 0.147 0.000 1.261 452 Q HN 0.534 nan 8.270 nan 0.000 0.444 453 Y N 4.648 124.863 120.300 -0.141 0.000 2.341 453 Y HA 0.543 5.086 4.550 -0.013 0.000 0.338 453 Y C -1.547 174.243 175.900 -0.183 0.000 0.965 453 Y CA -0.951 57.083 58.100 -0.110 0.000 1.108 453 Y CB 0.929 39.353 38.460 -0.060 0.000 1.180 453 Y HN 0.581 nan 8.280 nan 0.000 0.458 454 I N 5.504 125.658 120.570 -0.693 0.000 2.410 454 I HA 0.312 4.475 4.170 -0.011 0.000 0.286 454 I C -0.239 175.436 176.117 -0.735 0.000 1.009 454 I CA -0.562 60.342 61.300 -0.660 0.000 1.111 454 I CB 1.561 39.130 38.000 -0.719 0.000 1.262 454 I HN 0.563 nan 8.210 nan 0.000 0.443 455 E N 4.783 124.641 120.200 -0.570 0.000 2.369 455 E HA 0.266 4.610 4.350 -0.011 0.000 0.255 455 E C 0.733 177.203 176.600 -0.217 0.000 1.172 455 E CA -0.523 55.654 56.400 -0.372 0.000 0.932 455 E CB 0.824 30.409 29.700 -0.192 0.000 1.040 455 E HN 0.459 nan 8.360 nan 0.000 0.454 456 R N 1.050 121.481 120.500 -0.115 0.000 2.119 456 R HA -0.187 4.147 4.340 -0.011 0.000 0.246 456 R C 0.861 177.129 176.300 -0.053 0.000 1.146 456 R CA 1.547 57.612 56.100 -0.058 0.000 0.962 456 R CB -0.341 29.950 30.300 -0.015 0.000 0.863 456 R HN 0.437 nan 8.270 nan 0.000 0.442 457 D N -0.211 120.156 120.400 -0.055 0.000 2.371 457 D HA 0.030 4.663 4.640 -0.011 0.000 0.234 457 D C 1.257 177.530 176.300 -0.045 0.000 1.049 457 D CA 1.108 55.087 54.000 -0.036 0.000 0.907 457 D CB 0.165 40.950 40.800 -0.026 0.000 0.891 457 D HN 0.564 nan 8.370 nan 0.000 0.531 458 G N 0.686 109.435 108.800 -0.086 0.000 2.184 458 G HA2 -0.305 3.648 3.960 -0.011 0.000 0.264 458 G HA3 -0.305 3.648 3.960 -0.011 0.000 0.264 458 G C 0.604 175.439 174.900 -0.108 0.000 0.975 458 G CA 0.485 45.529 45.100 -0.092 0.000 0.642 458 G HN 0.345 nan 8.290 nan 0.000 0.536 459 T N 2.580 117.069 114.554 -0.109 0.000 2.817 459 T HA 0.395 4.738 4.350 -0.011 0.000 0.295 459 T C 0.668 175.274 174.700 -0.157 0.000 0.958 459 T CA 0.163 62.208 62.100 -0.090 0.000 1.157 459 T CB 0.929 69.763 68.868 -0.057 0.000 0.898 459 T HN 0.397 nan 8.240 nan 0.000 0.536 460 E N 2.093 122.211 120.200 -0.137 0.000 2.369 460 E HA 0.496 4.840 4.350 -0.011 0.000 0.255 460 E C -0.016 176.417 176.600 -0.278 0.000 1.172 460 E CA -0.500 55.742 56.400 -0.263 0.000 0.932 460 E CB 0.977 30.539 29.700 -0.230 0.000 1.040 460 E HN 0.721 nan 8.360 nan 0.000 0.454 461 S N -0.084 115.308 115.700 -0.513 0.000 2.581 461 S HA 0.300 4.763 4.470 -0.011 0.000 0.306 461 S C -1.579 172.799 174.600 -0.371 0.000 1.080 461 S CA -0.953 57.075 58.200 -0.287 0.000 0.925 461 S CB -0.513 62.683 63.200 -0.007 0.000 1.128 461 S HN 0.379 nan 8.310 nan 0.000 0.451 462 Y N 4.155 124.513 120.300 0.097 0.000 2.369 462 Y HA 0.705 5.249 4.550 -0.010 0.000 0.337 462 Y C 0.463 176.406 175.900 0.072 0.000 0.961 462 Y CA -0.899 57.260 58.100 0.097 0.000 1.186 462 Y CB 0.742 39.245 38.460 0.073 0.000 1.139 462 Y HN 0.896 nan 8.280 nan 0.000 0.494 463 L N -0.479 120.850 121.223 0.178 0.000 2.426 463 L HA 0.985 5.319 4.340 -0.011 0.000 0.260 463 L C -0.495 176.434 176.870 0.097 0.000 1.233 463 L CA -1.038 53.869 54.840 0.111 0.000 1.267 463 L CB 1.735 43.832 42.059 0.063 0.000 1.814 463 L HN 0.300 nan 8.230 nan 0.000 0.561 464 T N -1.478 113.113 114.554 0.062 0.000 2.864 464 T HA 0.369 4.712 4.350 -0.011 0.000 0.299 464 T C 0.460 175.176 174.700 0.027 0.000 1.166 464 T CA -0.511 61.619 62.100 0.049 0.000 1.007 464 T CB 1.957 70.846 68.868 0.035 0.000 1.219 464 T HN 0.335 nan 8.240 nan 0.000 0.506 465 V N 1.253 121.178 119.914 0.019 0.000 2.719 465 V HA -0.078 4.036 4.120 -0.011 0.000 0.252 465 V C 2.466 178.541 176.094 -0.031 0.000 1.065 465 V CA 1.942 64.233 62.300 -0.016 0.000 1.086 465 V CB -0.563 31.253 31.823 -0.013 0.000 0.700 465 V HN 1.062 nan 8.190 nan 0.000 0.467 466 S N 0.286 115.985 115.700 -0.001 0.000 2.603 466 S HA -0.035 4.429 4.470 -0.011 0.000 0.220 466 S C 1.527 176.150 174.600 0.038 0.000 0.967 466 S CA 0.585 58.792 58.200 0.013 0.000 0.920 466 S CB -0.289 62.920 63.200 0.016 0.000 0.773 466 S HN 0.649 nan 8.310 nan 0.000 0.529 467 S N 0.385 116.106 115.700 0.036 0.000 2.602 467 S HA 0.198 4.662 4.470 -0.011 0.000 0.246 467 S C 0.192 174.843 174.600 0.086 0.000 1.009 467 S CA -0.664 57.567 58.200 0.052 0.000 1.052 467 S CB -1.325 61.897 63.200 0.038 0.000 0.778 467 S HN 0.633 nan 8.310 nan 0.000 0.455 468 H N 3.373 122.436 119.070 -0.011 0.000 1.519 468 H HA -0.088 4.461 4.556 -0.011 0.000 0.334 468 H C -1.970 173.339 175.328 -0.031 0.000 0.779 468 H CA -0.150 55.886 56.048 -0.020 0.000 1.116 468 H CB -0.244 29.509 29.762 -0.017 0.000 1.484 468 H HN 0.462 nan 8.280 nan 0.000 0.260 469 P HA -0.051 nan 4.420 nan 0.000 0.269 469 P C 0.223 177.553 177.300 0.050 0.000 1.252 469 P CA -0.010 63.110 63.100 0.033 0.000 0.780 469 P CB 0.798 32.468 31.700 -0.050 0.000 0.829 470 N N 2.077 120.802 118.700 0.041 0.000 2.142 470 N HA -0.113 4.620 4.740 -0.011 0.000 0.186 470 N C 1.800 177.294 175.510 -0.026 0.000 1.023 470 N CA 1.723 54.786 53.050 0.023 0.000 0.852 470 N CB -0.237 38.244 38.487 -0.011 0.000 0.998 470 N HN 0.480 nan 8.380 nan 0.000 0.424 471 S N 0.989 116.657 115.700 -0.053 0.000 2.382 471 S HA -0.022 4.442 4.470 -0.011 0.000 0.228 471 S C 1.643 176.159 174.600 -0.141 0.000 1.027 471 S CA 0.675 58.824 58.200 -0.085 0.000 0.991 471 S CB -0.400 62.750 63.200 -0.084 0.000 0.823 471 S HN 0.231 nan 8.310 nan 0.000 0.469 472 L N 0.599 121.719 121.223 -0.172 0.000 2.912 472 L HA 0.357 4.691 4.340 -0.011 0.000 0.240 472 L C 1.793 178.571 176.870 -0.154 0.000 1.262 472 L CA -0.217 54.475 54.840 -0.246 0.000 1.058 472 L CB -0.077 41.762 42.059 -0.367 0.000 1.383 472 L HN 0.265 nan 8.230 nan 0.000 0.512 473 M N 0.037 119.579 119.600 -0.098 0.000 2.193 473 M HA -0.067 4.406 4.480 -0.011 0.000 0.265 473 M C 1.973 178.223 176.300 -0.085 0.000 1.071 473 M CA 1.661 56.922 55.300 -0.064 0.000 1.140 473 M CB -0.194 32.409 32.600 0.005 0.000 1.369 473 M HN 0.225 nan 8.290 nan 0.000 0.423 474 K N -0.376 119.961 120.400 -0.104 0.000 2.155 474 K HA -0.115 4.199 4.320 -0.011 0.000 0.203 474 K C 1.965 178.475 176.600 -0.150 0.000 1.052 474 K CA 0.946 57.161 56.287 -0.120 0.000 0.948 474 K CB 0.091 32.522 32.500 -0.116 0.000 0.728 474 K HN 0.308 nan 8.250 nan 0.000 0.448 475 K N 0.877 121.156 120.400 -0.200 0.000 2.031 475 K HA 0.009 4.323 4.320 -0.011 0.000 0.205 475 K C 2.103 178.755 176.600 0.087 0.000 1.049 475 K CA 0.909 57.065 56.287 -0.219 0.000 0.939 475 K CB -0.014 32.228 32.500 -0.429 0.000 0.717 475 K HN 0.045 nan 8.250 nan 0.000 0.438 476 I N 0.959 121.534 120.570 0.008 0.000 2.226 476 I HA -0.293 3.870 4.170 -0.011 0.000 0.245 476 I C 2.111 178.243 176.117 0.025 0.000 1.100 476 I CA 1.310 62.630 61.300 0.034 0.000 1.374 476 I CB -0.407 37.572 38.000 -0.034 0.000 1.057 476 I HN 0.233 nan 8.210 nan 0.000 0.413 477 T N 1.272 115.811 114.554 -0.025 0.000 2.684 477 T HA -0.178 4.165 4.350 -0.011 0.000 0.267 477 T C 1.970 176.647 174.700 -0.037 0.000 1.036 477 T CA 1.267 63.341 62.100 -0.043 0.000 1.148 477 T CB -0.331 68.490 68.868 -0.079 0.000 0.863 477 T HN 0.240 nan 8.240 nan 0.000 0.436 478 L N 0.349 121.547 121.223 -0.041 0.000 2.079 478 L HA -0.096 4.237 4.340 -0.011 0.000 0.210 478 L C 2.377 179.259 176.870 0.021 0.000 1.081 478 L CA 0.771 55.556 54.840 -0.092 0.000 0.752 478 L CB -0.379 41.711 42.059 0.052 0.000 0.896 478 L HN 0.235 nan 8.230 nan 0.000 0.433 479 L N -0.368 120.975 121.223 0.199 0.000 2.141 479 L HA -0.187 4.146 4.340 -0.011 0.000 0.209 479 L C 2.508 179.460 176.870 0.137 0.000 1.094 479 L CA 1.716 56.696 54.840 0.232 0.000 0.763 479 L CB -0.618 41.550 42.059 0.180 0.000 0.908 479 L HN 0.104 nan 8.230 nan 0.000 0.437 480 K N -1.153 119.294 120.400 0.078 0.000 2.026 480 K HA -0.242 4.071 4.320 -0.011 0.000 0.208 480 K C 2.162 178.804 176.600 0.070 0.000 1.048 480 K CA 1.983 58.303 56.287 0.055 0.000 0.929 480 K CB -0.978 31.541 32.500 0.032 0.000 0.713 480 K HN 0.420 nan 8.250 nan 0.000 0.439 481 Y N 1.037 121.285 120.300 -0.087 0.000 2.081 481 Y HA -0.289 4.255 4.550 -0.009 0.000 0.280 481 Y C 2.192 178.080 175.900 -0.019 0.000 1.163 481 Y CA 1.741 59.777 58.100 -0.107 0.000 1.135 481 Y CB -0.569 37.734 38.460 -0.261 0.000 0.970 481 Y HN -0.064 nan 8.280 nan 0.000 0.498 482 F N 0.172 120.117 119.950 -0.007 0.000 2.065 482 F HA -0.307 4.211 4.527 -0.015 0.000 0.298 482 F C 2.847 178.581 175.800 -0.111 0.000 1.112 482 F CA 1.706 59.626 58.000 -0.133 0.000 1.212 482 F CB -0.549 38.395 39.000 -0.094 0.000 0.975 482 F HN -0.018 nan 8.300 nan 0.000 0.476 483 R N 0.861 121.432 120.500 0.118 0.000 2.097 483 R HA -0.233 4.101 4.340 -0.011 0.000 0.236 483 R C 1.955 178.257 176.300 0.003 0.000 1.135 483 R CA 2.293 58.413 56.100 0.032 0.000 0.934 483 R CB -0.458 29.851 30.300 0.015 0.000 0.846 483 R HN 0.221 nan 8.270 nan 0.000 0.431 484 N N -0.221 118.471 118.700 -0.013 0.000 2.166 484 N HA -0.208 4.525 4.740 -0.011 0.000 0.186 484 N C 1.463 176.937 175.510 -0.060 0.000 1.019 484 N CA 1.414 54.441 53.050 -0.039 0.000 0.856 484 N CB -0.642 37.831 38.487 -0.025 0.000 0.993 484 N HN 0.395 nan 8.380 nan 0.000 0.426 485 Y N 1.123 121.286 120.300 -0.229 0.000 2.163 485 Y HA -0.089 4.456 4.550 -0.007 0.000 0.288 485 Y C 2.304 178.157 175.900 -0.079 0.000 1.136 485 Y CA 1.539 59.519 58.100 -0.200 0.000 1.147 485 Y CB -0.122 38.092 38.460 -0.410 0.000 0.987 485 Y HN -0.050 nan 8.280 nan 0.000 0.509 486 M N -1.053 118.610 119.600 0.105 0.000 2.117 486 M HA -0.216 4.258 4.480 -0.011 0.000 0.262 486 M C 2.504 178.753 176.300 -0.086 0.000 1.065 486 M CA 1.875 57.185 55.300 0.018 0.000 1.114 486 M CB -0.521 32.094 32.600 0.025 0.000 1.361 486 M HN 0.263 nan 8.290 nan 0.000 0.408 487 S N -0.110 115.540 115.700 -0.082 0.000 2.500 487 S HA -0.122 4.341 4.470 -0.011 0.000 0.239 487 S C 1.637 176.143 174.600 -0.158 0.000 0.989 487 S CA 1.181 59.322 58.200 -0.099 0.000 0.951 487 S CB -0.133 63.023 63.200 -0.074 0.000 0.759 487 S HN 0.436 nan 8.310 nan 0.000 0.523 488 E N -1.070 118.988 120.200 -0.237 0.000 2.132 488 E HA 0.060 4.403 4.350 -0.011 0.000 0.193 488 E C 1.369 177.646 176.600 -0.539 0.000 0.951 488 E CA 0.473 56.637 56.400 -0.394 0.000 0.843 488 E CB 0.057 29.473 29.700 -0.474 0.000 0.807 488 E HN 0.643 nan 8.360 nan 0.000 0.467 489 H N -0.958 117.898 119.070 -0.356 0.000 2.885 489 H HA 0.256 4.807 4.556 -0.009 0.000 0.260 489 H C 0.357 175.547 175.328 -0.230 0.000 0.985 489 H CA 0.118 55.976 56.048 -0.316 0.000 1.210 489 H CB 1.253 30.737 29.762 -0.465 0.000 1.466 489 H HN -0.001 nan 8.280 nan 0.000 0.493 490 L N 2.028 123.185 121.223 -0.110 0.000 2.309 490 L HA 0.254 4.587 4.340 -0.011 0.000 0.282 490 L C -0.278 176.541 176.870 -0.085 0.000 1.036 490 L CA -1.020 53.761 54.840 -0.098 0.000 0.806 490 L CB 2.238 44.233 42.059 -0.106 0.000 1.220 490 L HN -0.058 nan 8.230 nan 0.000 0.429 491 L N 3.349 124.525 121.223 -0.078 0.000 2.349 491 L HA 0.218 4.552 4.340 -0.011 0.000 0.275 491 L C 0.257 177.108 176.870 -0.032 0.000 1.115 491 L CA 0.124 54.930 54.840 -0.057 0.000 0.820 491 L CB 0.630 42.653 42.059 -0.060 0.000 1.135 491 L HN 0.478 nan 8.230 nan 0.000 0.445 492 K N 4.778 125.171 120.400 -0.012 0.000 2.338 492 K HA 0.479 4.793 4.320 -0.011 0.000 0.290 492 K C -0.372 176.267 176.600 0.065 0.000 1.069 492 K CA -0.231 56.071 56.287 0.024 0.000 0.941 492 K CB 0.411 32.920 32.500 0.015 0.000 1.023 492 K HN 0.842 nan 8.250 nan 0.000 0.477 493 A N 3.212 126.101 122.820 0.116 0.000 2.462 493 A HA 0.414 4.727 4.320 -0.011 0.000 0.243 493 A C 1.060 178.795 177.584 0.251 0.000 1.076 493 A CA 0.415 52.541 52.037 0.147 0.000 0.773 493 A CB -0.042 19.064 19.000 0.177 0.000 1.010 493 A HN 1.086 nan 8.150 nan 0.000 0.493 494 G N 0.499 109.347 108.800 0.081 0.000 2.198 494 G HA2 0.012 3.966 3.960 -0.011 0.000 0.260 494 G HA3 0.012 3.966 3.960 -0.011 0.000 0.260 494 G C 1.008 175.971 174.900 0.105 0.000 1.025 494 G CA 0.943 46.030 45.100 -0.022 0.000 0.769 494 G HN 2.007 nan 8.290 nan 0.000 0.507 495 A N 0.737 123.597 122.820 0.067 0.000 2.024 495 A HA -0.096 4.218 4.320 -0.011 0.000 0.220 495 A C 2.094 179.682 177.584 0.006 0.000 1.164 495 A CA 2.071 54.138 52.037 0.050 0.000 0.643 495 A CB -0.321 18.694 19.000 0.025 0.000 0.806 495 A HN 1.180 nan 8.150 nan 0.000 0.451 496 N N -0.244 118.421 118.700 -0.059 0.000 2.314 496 N HA 0.142 4.875 4.740 -0.011 0.000 0.200 496 N C -0.005 175.358 175.510 -0.245 0.000 1.135 496 N CA 0.013 53.026 53.050 -0.061 0.000 0.835 496 N CB -0.291 38.223 38.487 0.045 0.000 0.989 496 N HN 0.490 nan 8.380 nan 0.000 0.478 497 I N 0.373 120.718 120.570 -0.375 0.000 2.460 497 I HA 0.209 4.373 4.170 -0.011 0.000 0.298 497 I C -0.291 175.821 176.117 -0.008 0.000 0.989 497 I CA -0.670 60.307 61.300 -0.537 0.000 1.173 497 I CB 1.853 39.326 38.000 -0.879 0.000 1.338 497 I HN -0.184 nan 8.210 nan 0.000 0.456 498 T N 6.214 120.793 114.554 0.041 0.000 2.756 498 T HA 0.361 4.705 4.350 -0.011 0.000 0.290 498 T C -2.152 172.634 174.700 0.144 0.000 0.985 498 T CA -1.077 61.084 62.100 0.101 0.000 0.955 498 T CB 1.223 70.133 68.868 0.070 0.000 0.930 498 T HN 0.324 nan 8.240 nan 0.000 0.451 499 P HA 0.259 nan 4.420 nan 0.000 0.278 499 P C 0.379 177.684 177.300 0.009 0.000 1.270 499 P CA -0.540 62.609 63.100 0.082 0.000 0.800 499 P CB 0.811 32.421 31.700 -0.149 0.000 1.142 500 R N -0.626 119.842 120.500 -0.053 0.000 3.067 500 R HA 0.324 4.658 4.340 -0.011 0.000 0.222 500 R C -0.248 176.000 176.300 -0.087 0.000 1.551 500 R CA -0.707 55.364 56.100 -0.049 0.000 1.034 500 R CB 0.670 30.954 30.300 -0.027 0.000 1.889 500 R HN 0.433 nan 8.270 nan 0.000 0.526 501 E N -0.821 119.345 120.200 -0.056 0.000 2.301 501 E HA 0.396 4.740 4.350 -0.011 0.000 0.275 501 E C -0.576 175.995 176.600 -0.048 0.000 1.030 501 E CA -0.582 55.792 56.400 -0.044 0.000 0.852 501 E CB 1.700 31.391 29.700 -0.015 0.000 1.060 501 E HN 0.630 nan 8.360 nan 0.000 0.401 502 G N 1.173 109.955 108.800 -0.029 0.000 2.680 502 G HA2 0.253 4.207 3.960 -0.011 0.000 0.290 502 G HA3 0.253 4.207 3.960 -0.011 0.000 0.290 502 G C -1.096 173.830 174.900 0.044 0.000 1.355 502 G CA -0.706 44.403 45.100 0.014 0.000 0.903 502 G HN 0.400 nan 8.290 nan 0.000 0.474 503 D N 1.074 121.516 120.400 0.070 0.000 2.631 503 D HA 0.150 4.783 4.640 -0.011 0.000 0.227 503 D C 1.357 177.699 176.300 0.070 0.000 1.146 503 D CA -0.069 53.967 54.000 0.060 0.000 1.009 503 D CB 0.882 41.717 40.800 0.058 0.000 1.057 503 D HN 0.625 nan 8.370 nan 0.000 0.509 504 E N 0.342 120.580 120.200 0.063 0.000 2.332 504 E HA -0.256 4.087 4.350 -0.011 0.000 0.223 504 E C 1.573 178.203 176.600 0.051 0.000 1.095 504 E CA 1.035 57.473 56.400 0.064 0.000 0.897 504 E CB -0.086 29.637 29.700 0.038 0.000 0.763 504 E HN 0.494 nan 8.360 nan 0.000 0.464 505 L N -0.806 120.437 121.223 0.033 0.000 2.362 505 L HA -0.017 4.317 4.340 -0.011 0.000 0.219 505 L C 0.849 177.728 176.870 0.014 0.000 1.134 505 L CA 0.588 55.433 54.840 0.009 0.000 0.807 505 L CB -0.001 42.058 42.059 0.001 0.000 0.927 505 L HN 0.093 nan 8.230 nan 0.000 0.447 506 A N 0.293 123.147 122.820 0.058 0.000 2.503 506 A HA 0.478 4.791 4.320 -0.011 0.000 0.275 506 A C -0.788 176.870 177.584 0.124 0.000 1.339 506 A CA -0.637 51.451 52.037 0.084 0.000 0.984 506 A CB 0.248 19.282 19.000 0.057 0.000 1.382 506 A HN 0.024 nan 8.150 nan 0.000 0.609 507 R N 0.444 121.044 120.500 0.166 0.000 2.518 507 R HA 0.707 5.040 4.340 -0.011 0.000 0.287 507 R C -1.830 174.581 176.300 0.184 0.000 1.135 507 R CA -0.507 55.706 56.100 0.188 0.000 0.967 507 R CB 1.429 31.864 30.300 0.225 0.000 1.212 507 R HN 1.025 nan 8.270 nan 0.000 0.422 508 L N 4.256 125.476 121.223 -0.005 0.000 4.497 508 L HA 0.226 4.559 4.340 -0.011 0.000 0.256 508 L C -2.636 174.039 176.870 -0.324 0.000 1.069 508 L CA -0.607 54.012 54.840 -0.368 0.000 1.292 508 L CB 1.609 43.531 42.059 -0.228 0.000 1.996 508 L HN 0.439 nan 8.230 nan 0.000 0.646 509 P HA 0.399 nan 4.420 nan 0.000 0.279 509 P C -1.574 175.584 177.300 -0.236 0.000 1.252 509 P CA -0.178 62.710 63.100 -0.354 0.000 0.811 509 P CB 0.996 32.480 31.700 -0.360 0.000 1.035 510 Y N -0.545 119.666 120.300 -0.148 0.000 2.587 510 Y HA 0.590 5.133 4.550 -0.011 0.000 0.337 510 Y C -0.398 175.420 175.900 -0.137 0.000 1.065 510 Y CA -2.030 56.023 58.100 -0.079 0.000 1.126 510 Y CB 0.257 38.683 38.460 -0.057 0.000 1.279 510 Y HN 0.116 nan 8.280 nan 0.000 0.489 511 L N 3.650 124.918 121.223 0.076 0.000 2.407 511 L HA 0.346 4.679 4.340 -0.011 0.000 0.282 511 L C 1.453 178.377 176.870 0.090 0.000 1.110 511 L CA 0.420 55.186 54.840 -0.123 0.000 0.863 511 L CB 0.192 42.078 42.059 -0.289 0.000 1.207 511 L HN 0.926 nan 8.230 nan 0.000 0.454 512 R N 2.449 122.906 120.500 -0.072 0.000 2.062 512 R HA 0.014 4.348 4.340 -0.011 0.000 0.229 512 R C 0.199 176.554 176.300 0.091 0.000 1.128 512 R CA 1.346 57.454 56.100 0.014 0.000 0.960 512 R CB 0.285 30.438 30.300 -0.245 0.000 0.855 512 R HN 0.728 nan 8.270 nan 0.000 0.432 513 T N -1.478 113.138 114.554 0.103 0.000 2.700 513 T HA 0.448 4.791 4.350 -0.011 0.000 0.307 513 T C -2.275 172.577 174.700 0.254 0.000 1.580 513 T CA -0.584 61.618 62.100 0.170 0.000 0.992 513 T CB 1.157 70.100 68.868 0.125 0.000 1.577 513 T HN 0.406 nan 8.240 nan 0.000 0.496 514 W N 1.764 123.089 121.300 0.042 0.000 3.059 514 W HA 0.658 5.308 4.660 -0.018 0.000 0.329 514 W C -2.722 173.853 176.519 0.094 0.000 1.246 514 W CA -1.571 55.747 57.345 -0.045 0.000 1.190 514 W CB 0.151 29.508 29.460 -0.172 0.000 1.423 514 W HN 0.860 nan 8.180 nan 0.000 0.571 515 F N 0.479 120.414 119.950 -0.025 0.000 2.719 515 F HA 0.774 5.293 4.527 -0.013 0.000 0.309 515 F C -1.134 174.715 175.800 0.080 0.000 1.138 515 F CA -1.602 56.251 58.000 -0.247 0.000 0.943 515 F CB 1.176 40.010 39.000 -0.276 0.000 1.304 515 F HN 0.569 nan 8.300 nan 0.000 0.445 516 R N 0.586 121.250 120.500 0.273 0.000 2.732 516 R HA 0.892 5.226 4.340 -0.011 0.000 0.278 516 R C -0.957 175.540 176.300 0.329 0.000 0.976 516 R CA -0.296 55.965 56.100 0.269 0.000 0.963 516 R CB 1.930 32.474 30.300 0.407 0.000 1.150 516 R HN 0.968 nan 8.270 nan 0.000 0.478 517 T N -1.738 112.990 114.554 0.290 0.000 2.807 517 T HA 0.365 4.708 4.350 -0.011 0.000 0.277 517 T C 0.746 175.657 174.700 0.351 0.000 1.006 517 T CA -1.192 61.090 62.100 0.304 0.000 1.006 517 T CB 1.573 70.629 68.868 0.313 0.000 1.274 517 T HN 0.649 nan 8.240 nan 0.000 0.569 518 R N 0.050 120.725 120.500 0.292 0.000 2.280 518 R HA 0.128 4.462 4.340 -0.011 0.000 0.207 518 R C 1.420 177.938 176.300 0.364 0.000 1.043 518 R CA 0.807 57.083 56.100 0.293 0.000 1.006 518 R CB -0.163 30.255 30.300 0.196 0.000 0.885 518 R HN 0.551 nan 8.270 nan 0.000 0.467 519 S N -0.974 114.899 115.700 0.289 0.000 2.589 519 S HA 0.356 4.819 4.470 -0.011 0.000 0.235 519 S C 0.121 174.592 174.600 -0.216 0.000 1.051 519 S CA -0.043 58.258 58.200 0.169 0.000 0.978 519 S CB 1.464 64.692 63.200 0.046 0.000 0.929 519 S HN 0.348 nan 8.310 nan 0.000 0.523 520 A N 0.869 123.373 122.820 -0.528 0.000 2.599 520 A HA 0.768 5.081 4.320 -0.011 0.000 0.290 520 A C -1.861 175.188 177.584 -0.892 0.000 1.101 520 A CA -0.645 50.702 52.037 -1.149 0.000 0.674 520 A CB 0.746 19.251 19.000 -0.825 0.000 1.277 520 A HN 0.267 nan 8.150 nan 0.000 0.419 521 I N 0.575 120.655 120.570 -0.816 0.000 2.441 521 I HA 0.670 4.834 4.170 -0.011 0.000 0.295 521 I C -1.617 174.185 176.117 -0.524 0.000 0.994 521 I CA -1.145 59.876 61.300 -0.464 0.000 1.144 521 I CB 1.113 38.796 38.000 -0.528 0.000 1.314 521 I HN 0.480 nan 8.210 nan 0.000 0.445 522 I N 7.931 128.155 120.570 -0.577 0.000 2.362 522 I HA 0.371 4.535 4.170 -0.011 0.000 0.289 522 I C -0.828 175.072 176.117 -0.361 0.000 0.994 522 I CA -0.116 60.828 61.300 -0.593 0.000 1.158 522 I CB 1.578 38.950 38.000 -1.046 0.000 1.315 522 I HN 0.385 nan 8.210 nan 0.000 0.451 523 L N 6.192 127.274 121.223 -0.236 0.000 2.325 523 L HA 0.443 4.776 4.340 -0.011 0.000 0.281 523 L C -0.750 176.108 176.870 -0.020 0.000 1.004 523 L CA -0.686 54.075 54.840 -0.131 0.000 0.823 523 L CB 1.169 43.097 42.059 -0.219 0.000 1.236 523 L HN 0.477 nan 8.230 nan 0.000 0.415 524 H N 4.374 123.392 119.070 -0.087 0.000 2.623 524 H HA 0.531 5.080 4.556 -0.012 0.000 0.299 524 H C -0.923 174.342 175.328 -0.105 0.000 1.052 524 H CA -0.409 55.597 56.048 -0.070 0.000 1.231 524 H CB 0.643 30.393 29.762 -0.020 0.000 1.389 524 H HN 0.433 nan 8.280 nan 0.000 0.469 525 L N 2.855 123.943 121.223 -0.224 0.000 2.421 525 L HA 0.182 4.515 4.340 -0.011 0.000 0.263 525 L C 1.530 178.085 176.870 -0.525 0.000 1.122 525 L CA -0.163 54.464 54.840 -0.355 0.000 0.804 525 L CB 1.295 43.225 42.059 -0.214 0.000 1.150 525 L HN 0.733 nan 8.230 nan 0.000 0.457 526 S N -0.445 114.887 115.700 -0.613 0.000 2.481 526 S HA -0.128 4.336 4.470 -0.011 0.000 0.231 526 S C 1.163 175.552 174.600 -0.352 0.000 0.996 526 S CA 0.816 58.620 58.200 -0.661 0.000 0.942 526 S CB -0.510 61.933 63.200 -1.262 0.000 0.768 526 S HN 0.843 nan 8.310 nan 0.000 0.520 527 N N 1.358 119.917 118.700 -0.235 0.000 2.461 527 N HA 0.213 4.947 4.740 -0.011 0.000 0.188 527 N C 1.252 176.747 175.510 -0.024 0.000 1.134 527 N CA 0.754 53.754 53.050 -0.082 0.000 0.878 527 N CB -0.484 38.005 38.487 0.003 0.000 0.972 527 N HN 0.594 nan 8.380 nan 0.000 0.456 528 G N -1.132 107.644 108.800 -0.040 0.000 2.213 528 G HA2 -0.266 3.687 3.960 -0.011 0.000 0.236 528 G HA3 -0.266 3.687 3.960 -0.011 0.000 0.236 528 G C -0.051 174.937 174.900 0.145 0.000 0.991 528 G CA 0.175 45.328 45.100 0.089 0.000 0.629 528 G HN 0.434 nan 8.290 nan 0.000 0.517 529 S N -0.220 115.536 115.700 0.093 0.000 2.562 529 S HA 0.500 4.963 4.470 -0.011 0.000 0.281 529 S C 0.282 174.969 174.600 0.146 0.000 1.333 529 S CA 0.145 58.410 58.200 0.108 0.000 1.052 529 S CB 1.972 65.234 63.200 0.103 0.000 0.884 529 S HN 0.818 nan 8.310 nan 0.000 0.506 530 V N 3.520 123.493 119.914 0.098 0.000 2.483 530 V HA 0.418 4.532 4.120 -0.011 0.000 0.297 530 V C -0.155 175.948 176.094 0.014 0.000 1.027 530 V CA -0.652 61.682 62.300 0.057 0.000 0.855 530 V CB 1.564 33.380 31.823 -0.013 0.000 0.995 530 V HN 0.849 nan 8.190 nan 0.000 0.424 531 Q N 4.487 124.274 119.800 -0.021 0.000 2.312 531 Q HA 0.733 5.067 4.340 -0.011 0.000 0.263 531 Q C -1.515 174.405 176.000 -0.133 0.000 0.995 531 Q CA -0.600 55.181 55.803 -0.037 0.000 0.853 531 Q CB 1.920 30.657 28.738 -0.002 0.000 1.300 531 Q HN 0.763 nan 8.270 nan 0.000 0.448 532 I N 3.637 124.117 120.570 -0.150 0.000 2.439 532 I HA 0.348 4.512 4.170 -0.011 0.000 0.285 532 I C -1.099 174.803 176.117 -0.358 0.000 1.021 532 I CA -0.997 60.108 61.300 -0.324 0.000 1.091 532 I CB 1.775 39.557 38.000 -0.363 0.000 1.242 532 I HN 0.533 nan 8.210 nan 0.000 0.439 533 N N 6.277 124.745 118.700 -0.387 0.000 2.444 533 N HA 0.423 5.156 4.740 -0.011 0.000 0.262 533 N C -0.966 174.284 175.510 -0.433 0.000 0.974 533 N CA -0.306 52.612 53.050 -0.219 0.000 0.933 533 N CB 0.889 39.400 38.487 0.040 0.000 1.137 533 N HN 0.294 nan 8.380 nan 0.000 0.498 534 F N 1.972 121.851 119.950 -0.118 0.000 2.438 534 F HA 0.247 4.768 4.527 -0.010 0.000 0.356 534 F C 1.499 177.244 175.800 -0.091 0.000 1.099 534 F CA -0.468 57.407 58.000 -0.209 0.000 1.185 534 F CB 0.377 39.298 39.000 -0.132 0.000 1.115 534 F HN 0.521 nan 8.300 nan 0.000 0.526 535 F N 0.542 120.594 119.950 0.169 0.000 2.051 535 F HA -0.236 4.285 4.527 -0.009 0.000 0.296 535 F C 2.458 178.216 175.800 -0.070 0.000 1.122 535 F CA 0.983 59.041 58.000 0.098 0.000 1.201 535 F CB -0.293 38.772 39.000 0.109 0.000 0.978 535 F HN 0.517 nan 8.300 nan 0.000 0.472 536 Q N 0.199 120.081 119.800 0.138 0.000 2.079 536 Q HA -0.217 4.117 4.340 -0.011 0.000 0.200 536 Q C 1.257 177.121 176.000 -0.226 0.000 0.974 536 Q CA 1.908 57.687 55.803 -0.041 0.000 0.840 536 Q CB -0.190 28.556 28.738 0.014 0.000 0.898 536 Q HN 0.551 nan 8.270 nan 0.000 0.430 537 D N -3.239 117.066 120.400 -0.158 0.000 2.398 537 D HA -0.045 4.588 4.640 -0.011 0.000 0.210 537 D C -0.108 176.178 176.300 -0.022 0.000 1.094 537 D CA 0.066 53.997 54.000 -0.115 0.000 0.839 537 D CB 0.093 40.869 40.800 -0.041 0.000 0.963 537 D HN 0.170 nan 8.370 nan 0.000 0.506 538 H N -0.781 118.381 119.070 0.154 0.000 3.237 538 H HA -0.155 4.394 4.556 -0.012 0.000 0.231 538 H C -0.065 175.349 175.328 0.142 0.000 1.148 538 H CA 1.129 57.265 56.048 0.147 0.000 1.155 538 H CB -2.737 27.084 29.762 0.098 0.000 1.210 538 H HN 0.520 nan 8.280 nan 0.000 0.317 539 T N -0.412 114.297 114.554 0.258 0.000 2.882 539 T HA 0.631 4.974 4.350 -0.011 0.000 0.287 539 T C 0.360 175.289 174.700 0.382 0.000 1.014 539 T CA -0.570 61.690 62.100 0.266 0.000 1.049 539 T CB 2.569 71.615 68.868 0.297 0.000 1.001 539 T HN 0.304 nan 8.240 nan 0.000 0.525 540 K N 1.050 121.641 120.400 0.319 0.000 2.508 540 K HA 0.614 4.927 4.320 -0.011 0.000 0.260 540 K C -1.285 175.492 176.600 0.294 0.000 0.949 540 K CA -0.849 55.588 56.287 0.250 0.000 0.834 540 K CB 2.322 34.893 32.500 0.119 0.000 1.365 540 K HN 0.479 nan 8.250 nan 0.000 0.437 541 L N 2.747 124.093 121.223 0.205 0.000 2.362 541 L HA 0.604 4.938 4.340 -0.011 0.000 0.271 541 L C -0.818 176.104 176.870 0.085 0.000 1.002 541 L CA -0.958 53.994 54.840 0.188 0.000 0.818 541 L CB 1.662 43.832 42.059 0.185 0.000 1.298 541 L HN 0.477 nan 8.230 nan 0.000 0.420 542 I N 3.913 124.530 120.570 0.078 0.000 2.411 542 I HA 0.378 4.541 4.170 -0.011 0.000 0.284 542 I C -0.803 175.359 176.117 0.075 0.000 1.012 542 I CA -0.238 61.099 61.300 0.062 0.000 1.119 542 I CB 1.631 39.655 38.000 0.040 0.000 1.261 542 I HN 0.337 nan 8.210 nan 0.000 0.448 543 L N 6.177 127.441 121.223 0.069 0.000 2.307 543 L HA 0.535 4.869 4.340 -0.011 0.000 0.284 543 L C -0.516 176.397 176.870 0.072 0.000 1.023 543 L CA -0.500 54.381 54.840 0.067 0.000 0.810 543 L CB 1.830 43.918 42.059 0.049 0.000 1.231 543 L HN 0.624 nan 8.230 nan 0.000 0.423 544 C N 5.726 125.070 119.300 0.073 0.000 2.322 544 C HA 0.531 4.984 4.460 -0.011 0.000 0.324 544 C C -1.292 173.735 174.990 0.062 0.000 1.249 544 C CA -1.507 57.555 59.018 0.074 0.000 1.453 544 C CB 1.324 29.112 27.740 0.079 0.000 2.145 544 C HN 0.691 nan 8.230 nan 0.000 0.466 545 P HA -0.005 nan 4.420 nan 0.000 0.236 545 P C 1.182 178.510 177.300 0.047 0.000 1.177 545 P CA 0.671 63.800 63.100 0.048 0.000 0.773 545 P CB 0.287 32.014 31.700 0.046 0.000 0.878 546 L N -0.810 120.443 121.223 0.051 0.000 2.095 546 L HA 0.059 4.392 4.340 -0.011 0.000 0.204 546 L C 2.442 179.339 176.870 0.045 0.000 1.080 546 L CA 1.725 56.593 54.840 0.046 0.000 0.759 546 L CB -1.093 40.996 42.059 0.049 0.000 0.914 546 L HN -0.086 nan 8.230 nan 0.000 0.439 547 M N -1.013 118.617 119.600 0.050 0.000 2.428 547 M HA 0.332 4.805 4.480 -0.011 0.000 0.239 547 M C 1.043 177.374 176.300 0.051 0.000 1.121 547 M CA 0.253 55.582 55.300 0.049 0.000 1.019 547 M CB -0.939 31.692 32.600 0.051 0.000 1.485 547 M HN 0.181 nan 8.290 nan 0.000 0.484 548 A N 1.530 124.381 122.820 0.052 0.000 2.560 548 A HA 0.040 4.354 4.320 -0.011 0.000 0.299 548 A C 0.455 178.077 177.584 0.064 0.000 1.484 548 A CA 0.791 52.859 52.037 0.053 0.000 0.749 548 A CB -1.971 17.057 19.000 0.047 0.000 1.072 548 A HN 0.692 nan 8.150 nan 0.000 0.426 549 A N -1.062 121.800 122.820 0.070 0.000 2.485 549 A HA 0.947 5.261 4.320 -0.011 0.000 0.292 549 A C -0.212 177.429 177.584 0.095 0.000 1.147 549 A CA 0.029 52.118 52.037 0.087 0.000 0.750 549 A CB 1.861 20.906 19.000 0.076 0.000 1.331 549 A HN 1.916 nan 8.150 nan 0.000 0.419 550 V N 0.265 120.256 119.914 0.129 0.000 2.686 550 V HA 0.696 4.809 4.120 -0.011 0.000 0.306 550 V C -0.761 175.437 176.094 0.173 0.000 1.065 550 V CA -0.097 62.289 62.300 0.143 0.000 0.894 550 V CB 2.204 34.114 31.823 0.146 0.000 1.004 550 V HN 0.984 nan 8.190 nan 0.000 0.424 551 T N 6.805 121.438 114.554 0.132 0.000 2.771 551 T HA 0.463 4.806 4.350 -0.011 0.000 0.281 551 T C -1.387 173.444 174.700 0.219 0.000 0.982 551 T CA 0.035 62.202 62.100 0.111 0.000 0.978 551 T CB 0.727 69.587 68.868 -0.012 0.000 0.930 551 T HN 0.586 nan 8.240 nan 0.000 0.447 552 Y N 4.373 124.744 120.300 0.118 0.000 2.328 552 Y HA 0.588 5.131 4.550 -0.011 0.000 0.337 552 Y C -0.924 175.040 175.900 0.107 0.000 0.966 552 Y CA -2.022 56.160 58.100 0.136 0.000 1.136 552 Y CB 0.499 39.085 38.460 0.209 0.000 1.170 552 Y HN 0.548 nan 8.280 nan 0.000 0.470 553 I N 7.294 127.792 120.570 -0.121 0.000 2.328 553 I HA 0.189 4.353 4.170 -0.011 0.000 0.287 553 I C -0.413 175.405 176.117 -0.497 0.000 1.012 553 I CA -0.742 60.420 61.300 -0.229 0.000 1.195 553 I CB 0.895 38.841 38.000 -0.091 0.000 1.350 553 I HN 0.624 nan 8.210 nan 0.000 0.464 554 D N 5.852 125.900 120.400 -0.586 0.000 2.478 554 D HA 0.042 4.676 4.640 -0.011 0.000 0.269 554 D C 1.004 177.212 176.300 -0.153 0.000 1.232 554 D CA -0.470 53.218 54.000 -0.519 0.000 1.059 554 D CB 0.519 41.053 40.800 -0.443 0.000 1.104 554 D HN 0.517 nan 8.370 nan 0.000 0.566 555 E N -0.129 120.036 120.200 -0.058 0.000 2.409 555 E HA -0.180 4.164 4.350 -0.011 0.000 0.198 555 E C 0.835 177.443 176.600 0.013 0.000 1.024 555 E CA 0.815 57.230 56.400 0.024 0.000 0.861 555 E CB -0.387 29.343 29.700 0.050 0.000 0.788 555 E HN 0.522 nan 8.360 nan 0.000 0.521 556 K N 0.478 120.867 120.400 -0.018 0.000 2.404 556 K HA 0.188 4.501 4.320 -0.011 0.000 0.194 556 K C 0.271 176.867 176.600 -0.007 0.000 1.023 556 K CA -0.139 56.142 56.287 -0.009 0.000 1.094 556 K CB 0.321 32.811 32.500 -0.017 0.000 0.841 556 K HN -0.003 nan 8.250 nan 0.000 0.523 557 R N 0.590 121.081 120.500 -0.015 0.000 3.919 557 R HA -0.143 4.190 4.340 -0.011 0.000 0.412 557 R C -0.951 175.382 176.300 0.055 0.000 1.102 557 R CA 0.744 56.847 56.100 0.005 0.000 1.082 557 R CB -2.016 28.291 30.300 0.013 0.000 1.671 557 R HN 0.308 nan 8.270 nan 0.000 0.540 558 D N 0.171 120.576 120.400 0.009 0.000 2.339 558 D HA 0.412 5.046 4.640 -0.011 0.000 0.245 558 D C 0.015 176.329 176.300 0.022 0.000 1.115 558 D CA 0.328 54.334 54.000 0.011 0.000 0.917 558 D CB 0.446 41.192 40.800 -0.090 0.000 1.192 558 D HN 0.140 nan 8.370 nan 0.000 0.428 559 F N -0.741 119.122 119.950 -0.145 0.000 2.576 559 F HA 0.747 5.268 4.527 -0.011 0.000 0.313 559 F C -0.794 174.916 175.800 -0.151 0.000 1.078 559 F CA -1.156 56.743 58.000 -0.168 0.000 0.921 559 F CB 1.432 40.311 39.000 -0.202 0.000 1.232 559 F HN -0.087 nan 8.300 nan 0.000 0.459 560 R N 1.168 121.599 120.500 -0.116 0.000 2.604 560 R HA 0.473 4.806 4.340 -0.011 0.000 0.270 560 R C -1.662 174.421 176.300 -0.362 0.000 1.052 560 R CA -0.902 54.991 56.100 -0.344 0.000 0.902 560 R CB 2.324 32.374 30.300 -0.417 0.000 1.233 560 R HN 0.882 nan 8.270 nan 0.000 0.455 561 T N 2.945 117.231 114.554 -0.447 0.000 2.779 561 T HA 0.604 4.948 4.350 -0.011 0.000 0.280 561 T C -0.957 173.482 174.700 -0.435 0.000 0.987 561 T CA -0.331 61.599 62.100 -0.283 0.000 0.966 561 T CB 0.530 69.337 68.868 -0.102 0.000 0.933 561 T HN 0.263 nan 8.240 nan 0.000 0.442 562 Y N 1.226 121.553 120.300 0.044 0.000 2.485 562 Y HA 0.540 5.083 4.550 -0.011 0.000 0.345 562 Y C 0.613 176.536 175.900 0.039 0.000 0.998 562 Y CA -1.543 56.578 58.100 0.036 0.000 1.059 562 Y CB 1.170 39.652 38.460 0.037 0.000 1.234 562 Y HN 0.211 nan 8.280 nan 0.000 0.461 563 R N 2.932 123.550 120.500 0.198 0.000 2.347 563 R HA 0.181 4.514 4.340 -0.011 0.000 0.304 563 R C 0.786 177.165 176.300 0.132 0.000 1.072 563 R CA -0.051 56.130 56.100 0.135 0.000 0.980 563 R CB 0.564 30.930 30.300 0.109 0.000 0.986 563 R HN 0.907 nan 8.270 nan 0.000 0.448 564 L N 1.268 122.549 121.223 0.098 0.000 2.042 564 L HA -0.242 4.092 4.340 -0.011 0.000 0.210 564 L C 2.065 178.965 176.870 0.050 0.000 1.076 564 L CA 1.523 56.403 54.840 0.066 0.000 0.749 564 L CB -0.328 41.761 42.059 0.050 0.000 0.893 564 L HN 0.577 nan 8.230 nan 0.000 0.432 565 S N -0.127 115.604 115.700 0.053 0.000 2.399 565 S HA -0.091 4.372 4.470 -0.011 0.000 0.231 565 S C 1.926 176.557 174.600 0.051 0.000 1.022 565 S CA 1.043 59.267 58.200 0.039 0.000 0.983 565 S CB -0.193 63.029 63.200 0.037 0.000 0.803 565 S HN 0.315 nan 8.310 nan 0.000 0.480 566 L N 0.744 122.028 121.223 0.102 0.000 2.240 566 L HA 0.041 4.375 4.340 -0.011 0.000 0.211 566 L C 1.994 178.977 176.870 0.188 0.000 1.106 566 L CA 0.674 55.624 54.840 0.184 0.000 0.793 566 L CB -0.460 41.745 42.059 0.244 0.000 0.927 566 L HN 0.299 nan 8.230 nan 0.000 0.446 567 L N -0.216 121.067 121.223 0.101 0.000 2.141 567 L HA -0.202 4.131 4.340 -0.011 0.000 0.209 567 L C 2.523 179.397 176.870 0.007 0.000 1.094 567 L CA 1.085 55.945 54.840 0.033 0.000 0.763 567 L CB -0.367 41.664 42.059 -0.046 0.000 0.908 567 L HN 0.326 nan 8.230 nan 0.000 0.437 568 E N 0.114 120.311 120.200 -0.005 0.000 2.077 568 E HA -0.224 4.119 4.350 -0.011 0.000 0.193 568 E C 2.009 178.566 176.600 -0.071 0.000 0.989 568 E CA 1.114 57.490 56.400 -0.039 0.000 0.800 568 E CB 0.248 29.926 29.700 -0.036 0.000 0.746 568 E HN 0.364 nan 8.360 nan 0.000 0.452 569 E N -0.600 119.536 120.200 -0.105 0.000 2.122 569 E HA -0.106 4.237 4.350 -0.011 0.000 0.190 569 E C 1.602 177.996 176.600 -0.342 0.000 0.977 569 E CA 0.939 57.177 56.400 -0.269 0.000 0.820 569 E CB -0.047 29.401 29.700 -0.420 0.000 0.770 569 E HN 0.489 nan 8.360 nan 0.000 0.462 570 Y N -0.103 120.186 120.300 -0.018 0.000 2.497 570 Y HA 0.276 4.820 4.550 -0.011 0.000 0.265 570 Y C 1.280 177.159 175.900 -0.035 0.000 1.111 570 Y CA 0.364 58.453 58.100 -0.019 0.000 1.288 570 Y CB 0.913 39.370 38.460 -0.006 0.000 1.082 570 Y HN 0.050 nan 8.280 nan 0.000 0.536 571 G N 0.074 108.916 108.800 0.070 0.000 2.712 571 G HA2 -0.033 3.920 3.960 -0.011 0.000 0.683 571 G HA3 -0.033 3.920 3.960 -0.011 0.000 0.683 571 G C -0.748 174.132 174.900 -0.034 0.000 1.320 571 G CA -1.079 44.023 45.100 0.004 0.000 0.847 571 G HN 0.785 nan 8.290 nan 0.000 0.553 572 C N -1.743 117.512 119.300 -0.075 0.000 3.320 572 C HA 0.850 5.304 4.460 -0.011 0.000 0.335 572 C C 1.166 176.093 174.990 -0.105 0.000 1.430 572 C CA -0.414 58.526 59.018 -0.130 0.000 1.271 572 C CB 0.809 28.406 27.740 -0.237 0.000 1.609 572 C HN 2.495 nan 8.230 nan 0.000 0.457 573 C N 1.247 120.482 119.300 -0.108 0.000 2.705 573 C HA 0.421 4.875 4.460 -0.011 0.000 0.382 573 C C 1.792 176.728 174.990 -0.091 0.000 1.322 573 C CA -0.096 58.878 59.018 -0.074 0.000 2.290 573 C CB -0.488 27.228 27.740 -0.040 0.000 2.650 573 C HN 1.099 nan 8.230 nan 0.000 0.695 574 K N 0.329 120.687 120.400 -0.069 0.000 2.063 574 K HA -0.161 4.152 4.320 -0.011 0.000 0.208 574 K C 2.237 178.774 176.600 -0.105 0.000 1.048 574 K CA 2.198 58.439 56.287 -0.077 0.000 0.928 574 K CB -0.210 32.256 32.500 -0.056 0.000 0.713 574 K HN 0.783 nan 8.250 nan 0.000 0.442 575 E N 0.573 120.718 120.200 -0.091 0.000 2.048 575 E HA -0.255 4.088 4.350 -0.011 0.000 0.202 575 E C 2.008 178.440 176.600 -0.280 0.000 1.021 575 E CA 1.538 57.872 56.400 -0.110 0.000 0.825 575 E CB -0.106 29.611 29.700 0.029 0.000 0.756 575 E HN 0.099 nan 8.360 nan 0.000 0.454 576 L N 0.540 121.551 121.223 -0.354 0.000 2.072 576 L HA -0.037 4.297 4.340 -0.011 0.000 0.205 576 L C 2.170 178.861 176.870 -0.300 0.000 1.079 576 L CA 2.027 56.556 54.840 -0.518 0.000 0.752 576 L CB -0.758 41.018 42.059 -0.471 0.000 0.906 576 L HN 0.070 nan 8.230 nan 0.000 0.436 577 A N -0.585 122.112 122.820 -0.206 0.000 1.883 577 A HA -0.267 4.046 4.320 -0.011 0.000 0.217 577 A C 2.501 180.020 177.584 -0.108 0.000 1.186 577 A CA 2.518 54.472 52.037 -0.138 0.000 0.624 577 A CB -1.280 17.655 19.000 -0.108 0.000 0.822 577 A HN 0.673 nan 8.150 nan 0.000 0.444 578 S N -0.201 115.427 115.700 -0.119 0.000 2.382 578 S HA -0.189 4.275 4.470 -0.011 0.000 0.228 578 S C 1.968 176.524 174.600 -0.074 0.000 1.027 578 S CA 1.331 59.476 58.200 -0.091 0.000 0.991 578 S CB -0.439 62.694 63.200 -0.112 0.000 0.823 578 S HN 0.608 nan 8.310 nan 0.000 0.469 579 R N 0.698 121.116 120.500 -0.137 0.000 2.148 579 R HA 0.258 4.591 4.340 -0.011 0.000 0.223 579 R C 2.263 178.624 176.300 0.102 0.000 1.088 579 R CA 1.075 57.150 56.100 -0.042 0.000 0.985 579 R CB -0.513 29.701 30.300 -0.144 0.000 0.880 579 R HN 0.409 nan 8.270 nan 0.000 0.451 580 L N 0.104 121.328 121.223 0.002 0.000 2.141 580 L HA -0.122 4.212 4.340 -0.011 0.000 0.209 580 L C 2.412 179.308 176.870 0.043 0.000 1.094 580 L CA 1.230 56.082 54.840 0.020 0.000 0.763 580 L CB -0.273 41.767 42.059 -0.033 0.000 0.908 580 L HN 0.145 nan 8.230 nan 0.000 0.437 581 R N -1.104 119.421 120.500 0.042 0.000 2.075 581 R HA -0.198 4.136 4.340 -0.011 0.000 0.232 581 R C 2.283 178.645 176.300 0.104 0.000 1.126 581 R CA 1.553 57.683 56.100 0.051 0.000 0.963 581 R CB -0.466 29.855 30.300 0.035 0.000 0.858 581 R HN 0.254 nan 8.270 nan 0.000 0.435 582 Y N 1.336 121.663 120.300 0.045 0.000 2.200 582 Y HA -0.178 4.365 4.550 -0.012 0.000 0.290 582 Y C 2.289 178.241 175.900 0.086 0.000 1.137 582 Y CA 1.177 59.334 58.100 0.094 0.000 1.163 582 Y CB -0.301 38.274 38.460 0.192 0.000 0.988 582 Y HN 0.052 nan 8.280 nan 0.000 0.518 583 A N 0.819 123.737 122.820 0.164 0.000 1.908 583 A HA -0.230 4.084 4.320 -0.011 0.000 0.218 583 A C 2.409 179.973 177.584 -0.033 0.000 1.181 583 A CA 1.805 53.872 52.037 0.050 0.000 0.627 583 A CB -0.788 18.260 19.000 0.080 0.000 0.818 583 A HN 0.439 nan 8.150 nan 0.000 0.445 584 R N -0.283 120.209 120.500 -0.013 0.000 2.091 584 R HA -0.126 4.208 4.340 -0.011 0.000 0.238 584 R C 2.024 178.289 176.300 -0.058 0.000 1.136 584 R CA 2.255 58.343 56.100 -0.019 0.000 0.959 584 R CB -1.147 29.160 30.300 0.011 0.000 0.856 584 R HN 0.514 nan 8.270 nan 0.000 0.437 585 T N 1.636 116.127 114.554 -0.105 0.000 2.720 585 T HA -0.148 4.195 4.350 -0.011 0.000 0.268 585 T C 1.913 176.517 174.700 -0.159 0.000 1.037 585 T CA 1.621 63.632 62.100 -0.149 0.000 1.144 585 T CB -0.088 68.649 68.868 -0.219 0.000 0.864 585 T HN 0.148 nan 8.240 nan 0.000 0.444 586 M N 0.814 120.290 119.600 -0.207 0.000 2.117 586 M HA -0.010 4.464 4.480 -0.011 0.000 0.262 586 M C 2.505 178.812 176.300 0.011 0.000 1.065 586 M CA 1.012 56.277 55.300 -0.059 0.000 1.114 586 M CB -1.478 31.044 32.600 -0.129 0.000 1.361 586 M HN 0.135 nan 8.290 nan 0.000 0.408 587 V N 0.566 120.451 119.914 -0.049 0.000 2.407 587 V HA -0.250 3.863 4.120 -0.011 0.000 0.248 587 V C 2.036 178.091 176.094 -0.064 0.000 1.055 587 V CA 1.702 63.966 62.300 -0.061 0.000 1.049 587 V CB -0.722 31.064 31.823 -0.062 0.000 0.662 587 V HN 0.344 nan 8.190 nan 0.000 0.455 588 D N 0.099 120.461 120.400 -0.063 0.000 2.149 588 D HA -0.164 4.469 4.640 -0.011 0.000 0.198 588 D C 2.270 178.514 176.300 -0.093 0.000 0.990 588 D CA 1.260 55.217 54.000 -0.072 0.000 0.839 588 D CB -0.095 40.665 40.800 -0.067 0.000 0.948 588 D HN 0.450 nan 8.370 nan 0.000 0.460 589 K N 0.118 120.455 120.400 -0.105 0.000 2.057 589 K HA -0.036 4.278 4.320 -0.011 0.000 0.206 589 K C 2.353 178.837 176.600 -0.194 0.000 1.050 589 K CA 0.498 56.668 56.287 -0.195 0.000 0.935 589 K CB -0.102 32.217 32.500 -0.301 0.000 0.715 589 K HN 0.136 nan 8.250 nan 0.000 0.439 590 L N 0.863 122.038 121.223 -0.079 0.000 2.083 590 L HA -0.201 4.132 4.340 -0.011 0.000 0.209 590 L C 2.303 179.121 176.870 -0.088 0.000 1.083 590 L CA 1.071 55.875 54.840 -0.060 0.000 0.752 590 L CB -0.372 41.639 42.059 -0.081 0.000 0.899 590 L HN 0.186 nan 8.230 nan 0.000 0.433 591 L N -0.672 120.497 121.223 -0.090 0.000 2.156 591 L HA -0.164 4.169 4.340 -0.011 0.000 0.208 591 L C 2.884 179.710 176.870 -0.074 0.000 1.095 591 L CA 1.205 56.001 54.840 -0.073 0.000 0.770 591 L CB -0.420 41.598 42.059 -0.068 0.000 0.914 591 L HN 0.392 nan 8.230 nan 0.000 0.439 592 S N -0.409 115.234 115.700 -0.095 0.000 2.351 592 S HA -0.186 4.277 4.470 -0.011 0.000 0.220 592 S C 1.512 176.058 174.600 -0.091 0.000 1.035 592 S CA 1.268 59.410 58.200 -0.096 0.000 1.031 592 S CB -0.688 62.437 63.200 -0.124 0.000 0.928 592 S HN 0.439 nan 8.310 nan 0.000 0.433 593 S N 0.926 116.560 115.700 -0.110 0.000 2.694 593 S HA 0.607 5.070 4.470 -0.011 0.000 0.211 593 S C 0.252 174.814 174.600 -0.065 0.000 1.328 593 S CA -0.331 57.812 58.200 -0.095 0.000 1.236 593 S CB -0.127 62.995 63.200 -0.131 0.000 1.121 593 S HN 0.773 nan 8.310 nan 0.000 0.517 594 R N 0.827 121.301 120.500 -0.043 0.000 2.605 594 R HA 0.696 5.030 4.340 -0.011 0.000 0.271 594 R C 0.511 176.810 176.300 -0.002 0.000 1.418 594 R CA 0.568 56.660 56.100 -0.013 0.000 1.102 594 R CB -1.778 28.517 30.300 -0.007 0.000 1.131 594 R HN 1.306 nan 8.270 nan 0.000 0.554 595 S N 0.000 115.700 115.700 0.001 0.000 2.498 595 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 595 S CA 0.000 nan 58.200 nan 0.000 1.107 595 S CB 0.000 nan 63.200 nan 0.000 0.593 595 S HN 0.000 nan 8.310 nan 0.000 0.517