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 3omv_1_B DATA FIRST_RESID 340 DATA SEQUENCE YYWEIEASEV MLSTRIGSGS FGTVYKGKWH GDVAVKILKV VDPTPEQFQA DATA SEQUENCE FRNEVAVLRK TRHVNILLFM GYMTKDNLAI VTQWCEGSSL YKHLHVQETK DATA SEQUENCE FQMFQLIDIA RQTAQGMDYL HAKNIIHRDM KSNNIFLHEG LTVKIGDFGL DATA SEQUENCE ATVXXXXXXX XXXXXPTGSV LWMAPEVIRM QDNNPFSFQS DVYSYGIVLY DATA SEQUENCE ELMTGELPYS HINNRDQIIF MVGRGYASPD LSKLYKNCPK AMKRLVADCV DATA SEQUENCE KKVKEERPLF PQILSSIELL QHSLPK 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 340 Y HA 0.000 nan 4.550 nan 0.000 0.201 340 Y C 0.000 175.607 175.900 -0.488 0.000 1.272 340 Y CA 0.000 57.859 58.100 -0.401 0.000 1.940 340 Y CB 0.000 38.311 38.460 -0.249 0.000 1.050 341 Y N 0.526 120.752 120.300 -0.124 0.000 2.745 341 Y HA -0.099 4.452 4.550 0.002 0.000 0.335 341 Y C 0.369 176.186 175.900 -0.138 0.000 1.212 341 Y CA 0.377 58.466 58.100 -0.018 0.000 1.535 341 Y CB 0.128 38.587 38.460 -0.002 0.000 1.220 341 Y HN 0.287 nan 8.280 nan 0.000 0.531 342 W N 3.109 124.636 121.300 0.379 0.000 3.314 342 W HA 0.129 4.790 4.660 0.002 0.000 0.419 342 W C 0.254 176.819 176.519 0.076 0.000 1.021 342 W CA -0.431 57.063 57.345 0.250 0.000 1.935 342 W CB -0.064 29.620 29.460 0.374 0.000 1.008 342 W HN 0.456 nan 8.180 nan 0.000 0.803 343 E N 0.343 120.506 120.200 -0.061 0.000 2.191 343 E HA 0.379 4.730 4.350 0.002 0.000 0.278 343 E C -0.398 176.036 176.600 -0.278 0.000 0.972 343 E CA -0.783 55.262 56.400 -0.592 0.000 0.804 343 E CB 1.323 30.440 29.700 -0.971 0.000 1.110 343 E HN 0.080 nan 8.360 nan 0.000 0.394 344 I N 3.465 123.845 120.570 -0.318 0.000 2.416 344 I HA 0.016 4.187 4.170 0.002 0.000 0.288 344 I C 0.676 176.724 176.117 -0.115 0.000 1.051 344 I CA -0.217 60.947 61.300 -0.228 0.000 1.375 344 I CB 0.715 38.398 38.000 -0.529 0.000 1.407 344 I HN 0.564 nan 8.210 nan 0.000 0.516 345 E N 5.309 125.511 120.200 0.004 0.000 2.465 345 E HA 0.101 4.452 4.350 0.002 0.000 0.260 345 E C 0.252 176.858 176.600 0.010 0.000 0.980 345 E CA -0.393 56.009 56.400 0.004 0.000 0.927 345 E CB 0.526 30.253 29.700 0.045 0.000 0.934 345 E HN 0.725 nan 8.360 nan 0.000 0.459 346 A N 3.353 126.162 122.820 -0.019 0.000 2.600 346 A HA -0.114 4.208 4.320 0.002 0.000 0.253 346 A C 0.925 178.513 177.584 0.006 0.000 0.997 346 A CA 1.009 53.035 52.037 -0.018 0.000 0.820 346 A CB -0.335 18.652 19.000 -0.021 0.000 0.888 346 A HN 0.760 nan 8.150 nan 0.000 0.508 347 S N 0.911 116.609 115.700 -0.003 0.000 3.228 347 S HA -0.204 4.267 4.470 0.002 0.000 0.282 347 S C 0.891 175.524 174.600 0.054 0.000 1.286 347 S CA 1.476 59.682 58.200 0.009 0.000 1.066 347 S CB -1.652 61.548 63.200 0.001 0.000 1.277 347 S HN 0.936 nan 8.310 nan 0.000 0.661 348 E N 0.540 120.808 120.200 0.113 0.000 2.268 348 E HA -0.030 4.321 4.350 0.002 0.000 0.195 348 E C 0.991 177.786 176.600 0.324 0.000 0.995 348 E CA 1.110 57.656 56.400 0.243 0.000 0.836 348 E CB 0.024 30.006 29.700 0.470 0.000 0.763 348 E HN 0.731 nan 8.360 nan 0.000 0.491 349 V N -0.262 119.760 119.914 0.179 0.000 2.649 349 V HA 0.220 4.341 4.120 0.002 0.000 0.292 349 V C 0.190 176.328 176.094 0.073 0.000 1.055 349 V CA -0.707 61.678 62.300 0.141 0.000 1.023 349 V CB 1.055 32.853 31.823 -0.042 0.000 0.992 349 V HN -0.037 nan 8.190 nan 0.000 0.480 350 M N 4.961 124.605 119.600 0.074 0.000 2.573 350 M HA 0.713 5.194 4.480 0.002 0.000 0.309 350 M C -0.573 175.712 176.300 -0.024 0.000 1.202 350 M CA -0.606 54.701 55.300 0.011 0.000 0.975 350 M CB 1.485 34.092 32.600 0.011 0.000 1.600 350 M HN 0.878 nan 8.290 nan 0.000 0.479 351 L N -1.384 119.796 121.223 -0.071 0.000 2.476 351 L HA 0.677 5.018 4.340 0.002 0.000 0.269 351 L C -0.245 176.576 176.870 -0.082 0.000 0.965 351 L CA -0.469 54.300 54.840 -0.119 0.000 0.845 351 L CB 1.668 43.535 42.059 -0.319 0.000 1.259 351 L HN 0.582 nan 8.230 nan 0.000 0.403 352 S N 1.084 116.779 115.700 -0.009 0.000 2.414 352 S HA 0.582 5.053 4.470 0.002 0.000 0.267 352 S C 0.506 175.197 174.600 0.152 0.000 1.165 352 S CA 0.293 58.508 58.200 0.025 0.000 1.028 352 S CB 0.788 63.974 63.200 -0.025 0.000 1.154 352 S HN 0.908 nan 8.310 nan 0.000 0.472 353 T N 0.388 115.017 114.554 0.125 0.000 2.795 353 T HA 0.288 4.639 4.350 0.002 0.000 0.314 353 T C 0.243 175.074 174.700 0.219 0.000 1.069 353 T CA -0.169 62.030 62.100 0.165 0.000 1.071 353 T CB -0.037 68.879 68.868 0.080 0.000 0.988 353 T HN 0.549 nan 8.240 nan 0.000 0.543 354 R N 0.429 120.996 120.500 0.111 0.000 2.694 354 R HA 0.364 4.705 4.340 0.002 0.000 0.268 354 R C 0.498 176.762 176.300 -0.061 0.000 1.061 354 R CA -0.177 55.834 56.100 -0.148 0.000 1.133 354 R CB 0.237 30.460 30.300 -0.127 0.000 1.020 354 R HN 0.644 nan 8.270 nan 0.000 0.475 355 I N 0.005 120.516 120.570 -0.098 0.000 4.456 355 I HA 0.294 4.466 4.170 0.002 0.000 0.329 355 I C 0.831 176.953 176.117 0.008 0.000 1.313 355 I CA 0.445 61.760 61.300 0.025 0.000 1.205 355 I CB 1.349 39.433 38.000 0.139 0.000 1.179 355 I HN 0.861 nan 8.210 nan 0.000 0.419 356 G N -1.038 107.727 108.800 -0.058 0.000 2.512 356 G HA2 0.434 4.395 3.960 0.002 0.000 0.181 356 G HA3 0.434 4.395 3.960 0.002 0.000 0.181 356 G C -1.026 173.838 174.900 -0.060 0.000 1.173 356 G CA 0.072 45.154 45.100 -0.031 0.000 0.988 356 G HN -0.054 nan 8.290 nan 0.000 0.485 357 S N -2.162 113.522 115.700 -0.025 0.000 2.998 357 S HA 0.979 5.450 4.470 0.002 0.000 0.321 357 S C 0.377 174.975 174.600 -0.003 0.000 1.171 357 S CA 0.487 58.676 58.200 -0.019 0.000 0.882 357 S CB 1.364 64.557 63.200 -0.013 0.000 1.301 357 S HN 2.266 nan 8.310 nan 0.000 0.629 358 G N 1.188 109.983 108.800 -0.009 0.000 2.609 358 G HA2 0.297 4.258 3.960 0.002 0.000 0.082 358 G HA3 0.297 4.258 3.960 0.002 0.000 0.082 358 G C -1.253 173.596 174.900 -0.085 0.000 1.075 358 G CA 0.185 45.268 45.100 -0.028 0.000 1.172 358 G HN 1.247 nan 8.290 nan 0.000 0.532 359 S N -0.168 115.464 115.700 -0.113 0.000 2.921 359 S HA 0.631 5.102 4.470 0.002 0.000 0.244 359 S C 0.173 174.604 174.600 -0.281 0.000 1.291 359 S CA 0.075 58.071 58.200 -0.340 0.000 1.010 359 S CB -0.883 62.125 63.200 -0.321 0.000 1.255 359 S HN 1.336 nan 8.310 nan 0.000 0.492 360 F N -0.042 119.936 119.950 0.045 0.000 2.271 360 F HA -0.171 4.357 4.527 0.002 0.000 0.353 360 F C 0.979 176.816 175.800 0.061 0.000 0.587 360 F CA 0.125 58.156 58.000 0.051 0.000 1.803 360 F CB -1.373 37.665 39.000 0.062 0.000 2.380 360 F HN 0.844 nan 8.300 nan 0.000 0.271 361 G N -0.404 108.511 108.800 0.192 0.000 2.793 361 G HA2 0.719 4.680 3.960 0.002 0.000 0.248 361 G HA3 0.719 4.680 3.960 0.002 0.000 0.248 361 G C -0.947 174.011 174.900 0.097 0.000 1.198 361 G CA 0.221 45.416 45.100 0.159 0.000 0.865 361 G HN 0.066 nan 8.290 nan 0.000 0.534 362 T N -1.274 113.336 114.554 0.094 0.000 2.853 362 T HA 0.614 4.965 4.350 0.002 0.000 0.311 362 T C -1.516 173.132 174.700 -0.086 0.000 1.307 362 T CA -0.446 61.637 62.100 -0.028 0.000 1.019 362 T CB 1.867 70.709 68.868 -0.043 0.000 1.264 362 T HN 1.109 nan 8.240 nan 0.000 0.497 363 V N 1.873 121.620 119.914 -0.278 0.000 2.628 363 V HA 0.838 4.960 4.120 0.002 0.000 0.306 363 V C -1.993 173.850 176.094 -0.418 0.000 1.045 363 V CA -0.586 61.608 62.300 -0.176 0.000 0.905 363 V CB 1.303 33.108 31.823 -0.029 0.000 0.997 363 V HN 0.869 nan 8.190 nan 0.000 0.436 364 Y N 3.218 123.589 120.300 0.119 0.000 2.581 364 Y HA 0.493 5.044 4.550 0.002 0.000 0.345 364 Y C 0.111 176.064 175.900 0.087 0.000 1.036 364 Y CA -0.964 57.189 58.100 0.088 0.000 1.042 364 Y CB 1.976 40.464 38.460 0.045 0.000 1.289 364 Y HN 0.483 nan 8.280 nan 0.000 0.471 365 K N 1.638 122.089 120.400 0.085 0.000 2.559 365 K HA 0.401 4.722 4.320 0.002 0.000 0.236 365 K C 0.104 176.588 176.600 -0.194 0.000 1.185 365 K CA -0.144 55.948 56.287 -0.326 0.000 1.157 365 K CB -0.428 31.593 32.500 -0.798 0.000 1.782 365 K HN 0.920 nan 8.250 nan 0.000 0.419 366 G N 1.325 110.111 108.800 -0.024 0.000 2.563 366 G HA2 0.212 4.173 3.960 0.002 0.000 0.283 366 G HA3 0.212 4.173 3.960 0.002 0.000 0.283 366 G C -0.812 174.089 174.900 0.001 0.000 1.309 366 G CA -0.534 44.563 45.100 -0.006 0.000 1.022 366 G HN 0.350 nan 8.290 nan 0.000 0.501 367 K N -0.969 119.459 120.400 0.047 0.000 2.324 367 K HA 0.389 4.710 4.320 0.002 0.000 0.253 367 K C -2.049 174.697 176.600 0.243 0.000 0.932 367 K CA -0.541 55.799 56.287 0.089 0.000 0.799 367 K CB 2.716 35.230 32.500 0.023 0.000 1.154 367 K HN 0.509 nan 8.250 nan 0.000 0.425 368 W N 3.560 124.883 121.300 0.039 0.000 3.028 368 W HA 0.174 4.835 4.660 0.002 0.000 0.315 368 W C -0.226 176.418 176.519 0.208 0.000 1.062 368 W CA -0.145 57.263 57.345 0.105 0.000 1.226 368 W CB -0.001 29.541 29.460 0.136 0.000 1.100 368 W HN 0.853 nan 8.180 nan 0.000 0.364 369 H N 1.770 120.621 119.070 -0.365 0.000 3.329 369 H HA -0.245 4.313 4.556 0.002 0.000 0.245 369 H C 0.744 175.995 175.328 -0.129 0.000 1.099 369 H CA 2.250 58.093 56.048 -0.341 0.000 1.186 369 H CB -1.239 28.195 29.762 -0.546 0.000 1.243 369 H HN 0.865 nan 8.280 nan 0.000 0.319 370 G N -0.516 108.311 108.800 0.044 0.000 2.513 370 G HA2 0.094 4.055 3.960 0.002 0.000 0.182 370 G HA3 0.094 4.055 3.960 0.002 0.000 0.182 370 G C -1.893 173.050 174.900 0.071 0.000 1.190 370 G CA -0.201 44.933 45.100 0.057 0.000 0.987 370 G HN 0.065 nan 8.290 nan 0.000 0.479 371 D N 1.148 121.600 120.400 0.087 0.000 2.233 371 D HA 0.565 5.206 4.640 0.002 0.000 0.240 371 D C 0.139 176.551 176.300 0.188 0.000 1.074 371 D CA 0.052 54.087 54.000 0.057 0.000 0.838 371 D CB 1.779 42.567 40.800 -0.019 0.000 1.124 371 D HN 0.911 nan 8.370 nan 0.000 0.475 372 V N -1.127 118.894 119.914 0.179 0.000 2.841 372 V HA 0.876 4.997 4.120 0.002 0.000 0.310 372 V C -0.354 175.922 176.094 0.304 0.000 1.090 372 V CA -1.298 61.157 62.300 0.259 0.000 0.930 372 V CB 1.646 33.617 31.823 0.247 0.000 1.014 372 V HN 0.542 nan 8.190 nan 0.000 0.425 373 A N 3.376 126.402 122.820 0.343 0.000 2.289 373 A HA 0.810 5.131 4.320 0.002 0.000 0.298 373 A C -0.390 177.313 177.584 0.199 0.000 1.208 373 A CA -0.490 51.748 52.037 0.334 0.000 0.845 373 A CB 0.798 19.897 19.000 0.166 0.000 1.125 373 A HN 1.334 nan 8.150 nan 0.000 0.517 374 V N 3.633 123.681 119.914 0.223 0.000 2.531 374 V HA 0.356 4.477 4.120 0.002 0.000 0.301 374 V C 0.033 176.283 176.094 0.259 0.000 1.034 374 V CA -0.784 61.640 62.300 0.208 0.000 0.865 374 V CB 1.842 33.771 31.823 0.176 0.000 0.995 374 V HN 0.902 nan 8.190 nan 0.000 0.424 375 K N 5.155 125.688 120.400 0.221 0.000 2.234 375 K HA 0.639 4.960 4.320 0.002 0.000 0.277 375 K C -1.214 175.541 176.600 0.257 0.000 1.038 375 K CA -0.402 56.024 56.287 0.232 0.000 0.888 375 K CB 1.055 33.670 32.500 0.192 0.000 1.091 375 K HN 0.605 nan 8.250 nan 0.000 0.467 376 I N 5.003 125.751 120.570 0.296 0.000 2.603 376 I HA 0.080 4.251 4.170 0.002 0.000 0.300 376 I C 1.547 177.773 176.117 0.182 0.000 1.017 376 I CA -0.626 60.807 61.300 0.222 0.000 1.098 376 I CB 1.965 40.074 38.000 0.182 0.000 1.279 376 I HN 0.671 nan 8.210 nan 0.000 0.437 377 L N 3.726 125.006 121.223 0.096 0.000 2.013 377 L HA -0.214 4.127 4.340 0.002 0.000 0.212 377 L C 1.716 178.627 176.870 0.069 0.000 1.073 377 L CA 1.765 56.637 54.840 0.053 0.000 0.753 377 L CB -0.223 41.805 42.059 -0.051 0.000 0.890 377 L HN 0.777 nan 8.230 nan 0.000 0.432 378 K N -0.973 119.469 120.400 0.071 0.000 3.349 378 K HA -0.197 4.124 4.320 0.002 0.000 0.310 378 K C -0.434 176.186 176.600 0.033 0.000 1.267 378 K CA 0.532 56.864 56.287 0.074 0.000 0.920 378 K CB -1.118 31.453 32.500 0.118 0.000 1.240 378 K HN 0.259 nan 8.250 nan 0.000 0.453 379 V N -0.166 119.747 119.914 -0.000 0.000 2.994 379 V HA 0.211 4.332 4.120 0.002 0.000 0.318 379 V C 1.527 177.597 176.094 -0.041 0.000 1.085 379 V CA -0.499 61.788 62.300 -0.022 0.000 0.998 379 V CB 1.867 33.666 31.823 -0.041 0.000 1.063 379 V HN -0.048 nan 8.190 nan 0.000 0.447 380 V N 0.644 120.534 119.914 -0.040 0.000 2.283 380 V HA 0.013 4.134 4.120 0.002 0.000 0.239 380 V C 0.509 176.563 176.094 -0.066 0.000 1.035 380 V CA 1.324 63.598 62.300 -0.042 0.000 1.018 380 V CB -0.336 31.471 31.823 -0.026 0.000 0.658 380 V HN 1.067 nan 8.190 nan 0.000 0.459 381 D N 0.640 120.997 120.400 -0.072 0.000 2.228 381 D HA 0.447 5.089 4.640 0.002 0.000 0.247 381 D C -2.964 173.233 176.300 -0.173 0.000 0.995 381 D CA -2.291 51.651 54.000 -0.096 0.000 0.903 381 D CB 1.101 41.870 40.800 -0.050 0.000 1.205 381 D HN 0.187 nan 8.370 nan 0.000 0.459 382 P HA 0.263 nan 4.420 nan 0.000 0.297 382 P C -0.481 176.555 177.300 -0.440 0.000 1.319 382 P CA -0.450 62.314 63.100 -0.561 0.000 0.810 382 P CB 0.990 31.985 31.700 -1.176 0.000 0.947 383 T N 5.652 120.038 114.554 -0.281 0.000 2.919 383 T HA 0.118 4.469 4.350 0.002 0.000 0.302 383 T C -1.205 173.532 174.700 0.062 0.000 1.031 383 T CA -0.796 61.255 62.100 -0.081 0.000 1.127 383 T CB 0.115 68.943 68.868 -0.066 0.000 0.952 383 T HN 0.338 nan 8.240 nan 0.000 0.540 384 P HA -0.155 nan 4.420 nan 0.000 0.217 384 P C 1.180 178.595 177.300 0.191 0.000 1.148 384 P CA 1.121 64.424 63.100 0.338 0.000 0.828 384 P CB 0.372 32.167 31.700 0.159 0.000 0.783 385 E N -0.291 119.955 120.200 0.077 0.000 2.122 385 E HA -0.135 4.216 4.350 0.002 0.000 0.190 385 E C 2.173 178.733 176.600 -0.066 0.000 0.977 385 E CA 0.531 56.936 56.400 0.008 0.000 0.820 385 E CB -0.055 29.636 29.700 -0.014 0.000 0.770 385 E HN 0.253 nan 8.360 nan 0.000 0.462 386 Q N -0.360 119.373 119.800 -0.113 0.000 2.079 386 Q HA -0.124 4.217 4.340 0.002 0.000 0.200 386 Q C 1.871 177.811 176.000 -0.100 0.000 0.974 386 Q CA 1.196 56.865 55.803 -0.225 0.000 0.840 386 Q CB -0.133 28.453 28.738 -0.253 0.000 0.898 386 Q HN 0.290 nan 8.270 nan 0.000 0.430 387 F N 1.262 121.175 119.950 -0.060 0.000 2.045 387 F HA -0.355 4.173 4.527 0.002 0.000 0.297 387 F C 2.607 178.431 175.800 0.039 0.000 1.114 387 F CA 1.305 59.301 58.000 -0.006 0.000 1.207 387 F CB 0.016 39.010 39.000 -0.011 0.000 0.964 387 F HN 0.139 nan 8.300 nan 0.000 0.486 388 Q N -0.377 119.547 119.800 0.208 0.000 2.230 388 Q HA -0.055 4.287 4.340 0.002 0.000 0.202 388 Q C 2.407 178.425 176.000 0.031 0.000 0.963 388 Q CA 1.133 56.994 55.803 0.097 0.000 0.866 388 Q CB -0.713 28.055 28.738 0.050 0.000 0.931 388 Q HN 0.474 nan 8.270 nan 0.000 0.452 389 A N 0.276 123.070 122.820 -0.042 0.000 1.930 389 A HA -0.155 4.166 4.320 0.002 0.000 0.217 389 A C 1.894 179.471 177.584 -0.012 0.000 1.175 389 A CA 0.996 52.951 52.037 -0.138 0.000 0.627 389 A CB -0.650 17.997 19.000 -0.588 0.000 0.815 389 A HN 0.342 nan 8.150 nan 0.000 0.443 390 F N 0.590 120.479 119.950 -0.103 0.000 2.039 390 F HA -0.095 4.433 4.527 0.002 0.000 0.294 390 F C 2.327 178.085 175.800 -0.071 0.000 1.130 390 F CA 1.818 59.787 58.000 -0.051 0.000 1.189 390 F CB -0.394 38.586 39.000 -0.034 0.000 0.983 390 F HN 0.070 nan 8.300 nan 0.000 0.471 391 R N 0.382 120.879 120.500 -0.004 0.000 2.211 391 R HA -0.209 4.132 4.340 0.002 0.000 0.240 391 R C 2.037 178.212 176.300 -0.210 0.000 1.144 391 R CA 1.128 57.135 56.100 -0.155 0.000 0.992 391 R CB -0.674 29.652 30.300 0.044 0.000 0.869 391 R HN 0.388 nan 8.270 nan 0.000 0.462 392 N N 1.062 119.678 118.700 -0.141 0.000 2.109 392 N HA -0.180 4.561 4.740 0.002 0.000 0.188 392 N C 1.585 176.987 175.510 -0.180 0.000 1.034 392 N CA 1.290 54.268 53.050 -0.119 0.000 0.846 392 N CB 0.024 38.483 38.487 -0.047 0.000 1.010 392 N HN 0.272 nan 8.380 nan 0.000 0.425 393 E N 0.089 120.169 120.200 -0.200 0.000 2.153 393 E HA -0.097 4.254 4.350 0.002 0.000 0.194 393 E C 1.883 178.225 176.600 -0.431 0.000 0.988 393 E CA 0.619 56.885 56.400 -0.224 0.000 0.811 393 E CB 0.244 29.864 29.700 -0.134 0.000 0.746 393 E HN 0.105 nan 8.360 nan 0.000 0.466 394 V N 1.086 120.651 119.914 -0.581 0.000 2.261 394 V HA -0.273 3.848 4.120 0.002 0.000 0.246 394 V C 2.418 178.167 176.094 -0.576 0.000 1.047 394 V CA 1.931 63.786 62.300 -0.743 0.000 1.015 394 V CB -0.822 30.501 31.823 -0.833 0.000 0.642 394 V HN 0.413 nan 8.190 nan 0.000 0.446 395 A N -0.514 122.082 122.820 -0.373 0.000 2.067 395 A HA -0.085 4.236 4.320 0.002 0.000 0.219 395 A C 2.287 179.735 177.584 -0.227 0.000 1.158 395 A CA 1.747 53.639 52.037 -0.242 0.000 0.661 395 A CB -0.447 18.458 19.000 -0.158 0.000 0.801 395 A HN 0.375 nan 8.150 nan 0.000 0.452 396 V N -0.449 119.310 119.914 -0.259 0.000 2.446 396 V HA -0.126 3.995 4.120 0.002 0.000 0.244 396 V C 2.406 178.289 176.094 -0.353 0.000 1.039 396 V CA 1.450 63.620 62.300 -0.218 0.000 1.045 396 V CB -0.656 31.097 31.823 -0.116 0.000 0.681 396 V HN 0.542 nan 8.190 nan 0.000 0.459 397 L N -0.264 120.628 121.223 -0.552 0.000 2.201 397 L HA -0.083 4.258 4.340 0.002 0.000 0.212 397 L C 2.668 179.240 176.870 -0.497 0.000 1.105 397 L CA 1.224 55.647 54.840 -0.694 0.000 0.775 397 L CB -0.492 41.011 42.059 -0.926 0.000 0.913 397 L HN 0.221 nan 8.230 nan 0.000 0.440 398 R N 0.329 120.550 120.500 -0.464 0.000 2.193 398 R HA -0.128 4.213 4.340 0.002 0.000 0.229 398 R C 1.700 177.940 176.300 -0.099 0.000 1.110 398 R CA 0.874 56.856 56.100 -0.197 0.000 0.988 398 R CB 0.158 30.400 30.300 -0.096 0.000 0.871 398 R HN 0.240 nan 8.270 nan 0.000 0.458 399 K N -0.152 120.172 120.400 -0.126 0.000 2.426 399 K HA -0.001 4.320 4.320 0.002 0.000 0.193 399 K C 0.533 177.144 176.600 0.018 0.000 1.028 399 K CA 0.669 56.922 56.287 -0.056 0.000 1.047 399 K CB 0.726 33.178 32.500 -0.079 0.000 0.821 399 K HN 0.159 nan 8.250 nan 0.000 0.513 400 T N -0.499 114.044 114.554 -0.017 0.000 3.145 400 T HA 0.369 4.720 4.350 0.002 0.000 0.362 400 T C -0.062 174.673 174.700 0.059 0.000 1.340 400 T CA -0.722 61.442 62.100 0.107 0.000 1.069 400 T CB 0.161 69.003 68.868 -0.043 0.000 1.129 400 T HN -0.097 nan 8.240 nan 0.000 0.585 401 R N 2.765 123.329 120.500 0.106 0.000 2.522 401 R HA 0.419 4.760 4.340 0.002 0.000 0.290 401 R C -0.873 175.397 176.300 -0.051 0.000 1.216 401 R CA -0.563 55.547 56.100 0.018 0.000 1.250 401 R CB 0.183 30.503 30.300 0.034 0.000 1.143 401 R HN 0.686 nan 8.270 nan 0.000 0.553 402 H N 0.064 118.976 119.070 -0.263 0.000 3.046 402 H HA 0.071 4.628 4.556 0.002 0.000 0.363 402 H C -0.092 175.107 175.328 -0.214 0.000 1.203 402 H CA -0.648 55.152 56.048 -0.414 0.000 1.169 402 H CB 1.777 30.970 29.762 -0.948 0.000 1.851 402 H HN 0.067 nan 8.280 nan 0.000 0.546 403 V N 3.256 122.659 119.914 -0.852 0.000 3.444 403 V HA 0.003 4.124 4.120 0.002 0.000 0.271 403 V C 0.056 175.841 176.094 -0.515 0.000 1.188 403 V CA 2.115 64.080 62.300 -0.558 0.000 1.168 403 V CB -0.862 30.718 31.823 -0.405 0.000 0.810 403 V HN 0.779 nan 8.190 nan 0.000 0.500 404 N N -0.583 117.708 118.700 -0.683 0.000 2.159 404 N HA 0.296 5.037 4.740 0.002 0.000 0.217 404 N C -0.539 174.984 175.510 0.021 0.000 1.223 404 N CA -0.318 52.610 53.050 -0.204 0.000 0.896 404 N CB 0.835 39.269 38.487 -0.088 0.000 1.064 404 N HN 0.229 nan 8.380 nan 0.000 0.518 405 I N 1.592 122.181 120.570 0.031 0.000 2.404 405 I HA 0.229 4.400 4.170 0.002 0.000 0.293 405 I C -0.008 176.168 176.117 0.097 0.000 0.992 405 I CA -1.135 60.264 61.300 0.164 0.000 1.149 405 I CB 1.176 39.313 38.000 0.227 0.000 1.315 405 I HN -0.006 nan 8.210 nan 0.000 0.446 406 L N 6.802 128.121 121.223 0.160 0.000 2.700 406 L HA -0.043 4.298 4.340 0.002 0.000 0.272 406 L C 0.149 177.043 176.870 0.040 0.000 1.176 406 L CA 0.217 55.117 54.840 0.101 0.000 0.961 406 L CB -0.250 41.895 42.059 0.143 0.000 1.249 406 L HN 0.493 nan 8.230 nan 0.000 0.487 407 L N 6.901 128.132 121.223 0.014 0.000 2.638 407 L HA 0.086 4.427 4.340 0.002 0.000 0.273 407 L C -0.313 176.552 176.870 -0.008 0.000 1.147 407 L CA 0.475 55.305 54.840 -0.017 0.000 0.941 407 L CB -0.412 41.631 42.059 -0.027 0.000 1.251 407 L HN 0.523 nan 8.230 nan 0.000 0.479 408 F N 6.229 126.069 119.950 -0.183 0.000 2.543 408 F HA 0.183 4.711 4.527 0.002 0.000 0.375 408 F C 0.776 176.443 175.800 -0.222 0.000 1.075 408 F CA 0.113 57.993 58.000 -0.201 0.000 1.225 408 F CB 0.673 39.505 39.000 -0.279 0.000 1.099 408 F HN 0.672 nan 8.300 nan 0.000 0.561 409 M N 4.053 123.202 119.600 -0.752 0.000 2.800 409 M HA 0.356 4.837 4.480 0.002 0.000 0.257 409 M C 0.791 176.634 176.300 -0.762 0.000 1.309 409 M CA 0.600 55.543 55.300 -0.595 0.000 1.202 409 M CB 0.496 33.023 32.600 -0.122 0.000 1.273 409 M HN 0.745 nan 8.290 nan 0.000 0.528 410 G N -0.317 107.970 108.800 -0.854 0.000 2.466 410 G HA2 0.464 4.425 3.960 0.002 0.000 0.291 410 G HA3 0.464 4.425 3.960 0.002 0.000 0.291 410 G C -2.258 172.706 174.900 0.107 0.000 1.460 410 G CA -0.737 44.119 45.100 -0.406 0.000 0.791 410 G HN 0.265 nan 8.290 nan 0.000 0.505 411 Y N -1.397 119.005 120.300 0.170 0.000 2.665 411 Y HA 0.905 5.456 4.550 0.002 0.000 0.336 411 Y C -0.549 175.462 175.900 0.185 0.000 1.085 411 Y CA -1.805 56.459 58.100 0.275 0.000 1.096 411 Y CB 2.413 41.107 38.460 0.390 0.000 1.301 411 Y HN 0.719 nan 8.280 nan 0.000 0.493 412 M N 2.485 122.284 119.600 0.332 0.000 2.274 412 M HA 0.205 4.686 4.480 0.002 0.000 0.272 412 M C -0.713 175.680 176.300 0.155 0.000 1.053 412 M CA -0.077 55.277 55.300 0.089 0.000 0.978 412 M CB 2.193 34.773 32.600 -0.032 0.000 1.836 412 M HN 1.022 nan 8.290 nan 0.000 0.484 413 T N 0.198 114.825 114.554 0.122 0.000 3.009 413 T HA 0.245 4.596 4.350 0.002 0.000 0.258 413 T C 0.510 175.184 174.700 -0.042 0.000 1.063 413 T CA 0.310 62.409 62.100 -0.002 0.000 1.139 413 T CB -0.045 68.888 68.868 0.109 0.000 0.890 413 T HN 0.610 nan 8.240 nan 0.000 0.471 414 K N 2.043 122.430 120.400 -0.022 0.000 2.355 414 K HA 0.251 4.572 4.320 0.002 0.000 0.270 414 K C -0.612 175.960 176.600 -0.046 0.000 1.003 414 K CA 0.072 56.340 56.287 -0.033 0.000 0.957 414 K CB 0.049 32.530 32.500 -0.032 0.000 0.939 414 K HN 0.195 nan 8.250 nan 0.000 0.482 415 D N 2.412 122.784 120.400 -0.047 0.000 2.812 415 D HA -0.185 4.457 4.640 0.002 0.000 0.237 415 D C -0.951 175.309 176.300 -0.066 0.000 1.162 415 D CA 0.893 54.861 54.000 -0.052 0.000 0.740 415 D CB -1.300 39.470 40.800 -0.049 0.000 1.000 415 D HN 0.752 nan 8.370 nan 0.000 0.416 416 N N -1.819 116.832 118.700 -0.081 0.000 5.901 416 N HA -0.220 4.521 4.740 0.002 0.000 0.387 416 N C -0.461 174.953 175.510 -0.159 0.000 1.106 416 N CA 0.338 53.321 53.050 -0.111 0.000 2.316 416 N CB -0.439 38.003 38.487 -0.076 0.000 0.641 416 N HN 0.360 nan 8.380 nan 0.000 0.638 417 L N 0.350 121.421 121.223 -0.254 0.000 2.349 417 L HA 0.663 5.004 4.340 0.002 0.000 0.275 417 L C 0.863 177.667 176.870 -0.109 0.000 1.115 417 L CA -0.302 54.258 54.840 -0.466 0.000 0.820 417 L CB 0.827 42.359 42.059 -0.879 0.000 1.135 417 L HN 0.778 nan 8.230 nan 0.000 0.445 418 A N 4.639 127.543 122.820 0.140 0.000 2.572 418 A HA 0.856 5.177 4.320 0.002 0.000 0.295 418 A C -1.104 176.779 177.584 0.499 0.000 1.072 418 A CA -0.440 51.776 52.037 0.298 0.000 0.691 418 A CB 1.481 20.565 19.000 0.139 0.000 1.291 418 A HN 0.604 nan 8.150 nan 0.000 0.404 419 I N 1.575 122.357 120.570 0.353 0.000 2.499 419 I HA 0.438 4.609 4.170 0.002 0.000 0.288 419 I C -0.976 175.275 176.117 0.223 0.000 1.048 419 I CA -0.867 60.624 61.300 0.318 0.000 1.062 419 I CB 2.183 40.325 38.000 0.236 0.000 1.238 419 I HN 0.363 nan 8.210 nan 0.000 0.426 420 V N 4.751 124.776 119.914 0.185 0.000 2.459 420 V HA 0.652 4.773 4.120 0.002 0.000 0.295 420 V C 0.271 176.404 176.094 0.064 0.000 1.029 420 V CA -0.349 61.994 62.300 0.071 0.000 0.874 420 V CB 1.706 33.475 31.823 -0.091 0.000 0.985 420 V HN 0.890 nan 8.190 nan 0.000 0.438 421 T N 1.268 115.870 114.554 0.080 0.000 2.742 421 T HA 0.566 4.918 4.350 0.002 0.000 0.282 421 T C -0.483 174.263 174.700 0.078 0.000 1.025 421 T CA -0.902 61.231 62.100 0.055 0.000 1.020 421 T CB 1.784 70.681 68.868 0.048 0.000 1.317 421 T HN 0.728 nan 8.240 nan 0.000 0.538 422 Q N 0.764 120.596 119.800 0.053 0.000 2.332 422 Q HA 0.174 4.515 4.340 0.002 0.000 0.263 422 Q C -0.438 175.606 176.000 0.072 0.000 0.979 422 Q CA -0.914 54.938 55.803 0.083 0.000 0.885 422 Q CB 0.817 29.589 28.738 0.056 0.000 1.218 422 Q HN 0.733 nan 8.270 nan 0.000 0.405 423 W N 3.835 125.109 121.300 -0.043 0.000 2.218 423 W HA 0.382 5.043 4.660 0.002 0.000 0.326 423 W C -1.530 174.876 176.519 -0.188 0.000 1.276 423 W CA -0.925 56.368 57.345 -0.087 0.000 1.210 423 W CB 1.230 30.672 29.460 -0.029 0.000 1.143 423 W HN 0.706 nan 8.180 nan 0.000 0.563 424 C N 5.308 123.977 119.300 -1.053 0.000 2.340 424 C HA 0.175 4.637 4.460 0.002 0.000 0.323 424 C C 0.069 174.571 174.990 -0.814 0.000 1.260 424 C CA -0.742 57.705 59.018 -0.952 0.000 1.464 424 C CB 0.773 28.060 27.740 -0.756 0.000 2.156 424 C HN 0.608 nan 8.230 nan 0.000 0.476 425 E N 1.540 121.561 120.200 -0.299 0.000 2.366 425 E HA 0.496 4.848 4.350 0.002 0.000 0.266 425 E C 0.766 177.387 176.600 0.033 0.000 1.015 425 E CA 1.917 58.335 56.400 0.030 0.000 0.906 425 E CB 0.249 30.063 29.700 0.191 0.000 0.979 425 E HN 1.094 nan 8.360 nan 0.000 0.443 426 G N 2.257 111.101 108.800 0.074 0.000 2.295 426 G HA2 0.011 3.972 3.960 0.002 0.000 0.195 426 G HA3 0.011 3.972 3.960 0.002 0.000 0.195 426 G C -0.596 174.369 174.900 0.108 0.000 1.269 426 G CA -0.287 44.899 45.100 0.143 0.000 1.170 426 G HN 0.670 nan 8.290 nan 0.000 0.511 427 S N -1.430 114.398 115.700 0.214 0.000 2.794 427 S HA 0.817 5.289 4.470 0.002 0.000 0.299 427 S C -0.023 174.741 174.600 0.273 0.000 1.179 427 S CA 0.028 58.342 58.200 0.189 0.000 0.838 427 S CB 1.434 64.693 63.200 0.098 0.000 1.206 427 S HN 1.268 nan 8.310 nan 0.000 0.523 428 S N 1.338 117.180 115.700 0.237 0.000 2.585 428 S HA 0.176 4.648 4.470 0.002 0.000 0.273 428 S C 1.148 175.851 174.600 0.172 0.000 1.339 428 S CA -0.504 57.759 58.200 0.105 0.000 1.028 428 S CB 0.424 63.627 63.200 0.005 0.000 0.906 428 S HN 0.577 nan 8.310 nan 0.000 0.528 429 L N 2.119 123.369 121.223 0.045 0.000 2.141 429 L HA -0.042 4.299 4.340 0.002 0.000 0.209 429 L C 1.855 178.803 176.870 0.130 0.000 1.094 429 L CA 1.707 56.578 54.840 0.053 0.000 0.763 429 L CB -0.877 41.144 42.059 -0.063 0.000 0.908 429 L HN 0.827 nan 8.230 nan 0.000 0.437 430 Y N 0.412 120.746 120.300 0.058 0.000 2.128 430 Y HA -0.328 4.223 4.550 0.002 0.000 0.284 430 Y C 2.714 178.735 175.900 0.202 0.000 1.154 430 Y CA 2.467 60.693 58.100 0.209 0.000 1.149 430 Y CB -0.128 38.418 38.460 0.143 0.000 0.976 430 Y HN 0.225 nan 8.280 nan 0.000 0.505 431 K N -0.947 119.621 120.400 0.280 0.000 1.991 431 K HA -0.267 4.054 4.320 0.002 0.000 0.212 431 K C 2.148 178.773 176.600 0.041 0.000 1.049 431 K CA 1.887 58.262 56.287 0.147 0.000 0.932 431 K CB -0.529 32.047 32.500 0.127 0.000 0.717 431 K HN 0.456 nan 8.250 nan 0.000 0.441 432 H N 0.356 119.471 119.070 0.076 0.000 2.357 432 H HA -0.177 4.380 4.556 0.002 0.000 0.296 432 H C 2.208 177.563 175.328 0.045 0.000 1.108 432 H CA 1.992 58.118 56.048 0.129 0.000 1.273 432 H CB -0.032 29.894 29.762 0.274 0.000 1.367 432 H HN 0.228 nan 8.280 nan 0.000 0.498 433 L N -0.815 120.382 121.223 -0.042 0.000 2.127 433 L HA -0.096 4.246 4.340 0.002 0.000 0.203 433 L C 2.241 178.809 176.870 -0.503 0.000 1.080 433 L CA 0.898 55.521 54.840 -0.363 0.000 0.768 433 L CB -0.117 41.502 42.059 -0.734 0.000 0.924 433 L HN 0.351 nan 8.230 nan 0.000 0.444 434 H N -2.494 116.467 119.070 -0.181 0.000 2.800 434 H HA 0.193 4.751 4.556 0.002 0.000 0.257 434 H C 2.186 177.419 175.328 -0.159 0.000 0.967 434 H CA 0.624 56.529 56.048 -0.239 0.000 1.192 434 H CB 0.542 30.000 29.762 -0.506 0.000 1.441 434 H HN 0.057 nan 8.280 nan 0.000 0.461 435 V N 1.778 121.669 119.914 -0.037 0.000 2.535 435 V HA -0.131 3.990 4.120 0.002 0.000 0.246 435 V C 2.095 178.198 176.094 0.016 0.000 1.045 435 V CA 1.945 64.262 62.300 0.029 0.000 1.058 435 V CB -0.121 31.758 31.823 0.094 0.000 0.689 435 V HN 0.482 nan 8.190 nan 0.000 0.461 436 Q N -0.556 119.238 119.800 -0.009 0.000 2.164 436 Q HA 0.196 4.537 4.340 0.002 0.000 0.226 436 Q C -0.294 175.700 176.000 -0.010 0.000 0.813 436 Q CA -0.055 55.737 55.803 -0.019 0.000 0.978 436 Q CB 0.459 29.163 28.738 -0.057 0.000 1.149 436 Q HN 0.596 nan 8.270 nan 0.000 0.489 437 E N 1.836 122.037 120.200 0.002 0.000 2.302 437 E HA -0.112 4.239 4.350 0.002 0.000 0.186 437 E C -1.137 175.482 176.600 0.032 0.000 1.444 437 E CA 0.740 57.153 56.400 0.021 0.000 0.671 437 E CB -1.322 28.389 29.700 0.019 0.000 1.122 437 E HN 0.380 nan 8.360 nan 0.000 0.366 438 T N 2.479 117.086 114.554 0.088 0.000 2.743 438 T HA 0.163 4.514 4.350 0.002 0.000 0.293 438 T C 0.511 175.228 174.700 0.029 0.000 0.945 438 T CA -0.774 61.340 62.100 0.022 0.000 1.030 438 T CB 0.736 69.624 68.868 0.034 0.000 0.912 438 T HN 0.140 nan 8.240 nan 0.000 0.483 439 K N 3.934 124.289 120.400 -0.074 0.000 2.110 439 K HA 0.152 4.473 4.320 0.002 0.000 0.260 439 K C -0.778 175.753 176.600 -0.115 0.000 1.126 439 K CA -0.218 56.029 56.287 -0.066 0.000 1.005 439 K CB -0.481 31.963 32.500 -0.092 0.000 1.336 439 K HN 0.378 nan 8.250 nan 0.000 0.369 440 F N 1.654 121.568 119.950 -0.060 0.000 2.484 440 F HA 0.033 4.561 4.527 0.002 0.000 0.360 440 F C 1.376 177.132 175.800 -0.072 0.000 1.101 440 F CA 0.116 58.085 58.000 -0.052 0.000 1.251 440 F CB 0.753 39.726 39.000 -0.044 0.000 1.132 440 F HN 0.381 nan 8.300 nan 0.000 0.570 441 Q N 2.978 122.849 119.800 0.118 0.000 2.293 441 Q HA 0.077 4.418 4.340 0.002 0.000 0.251 441 Q C 1.097 177.171 176.000 0.123 0.000 0.930 441 Q CA -0.419 55.433 55.803 0.081 0.000 0.893 441 Q CB 1.498 30.283 28.738 0.079 0.000 1.215 441 Q HN 0.828 nan 8.270 nan 0.000 0.425 442 M N 3.611 123.255 119.600 0.073 0.000 2.082 442 M HA -0.199 4.282 4.480 0.002 0.000 0.258 442 M C 1.197 177.532 176.300 0.057 0.000 1.069 442 M CA 1.742 57.062 55.300 0.033 0.000 1.102 442 M CB -0.564 32.014 32.600 -0.037 0.000 1.336 442 M HN 0.746 nan 8.290 nan 0.000 0.404 443 F N 0.191 120.141 119.950 -0.001 0.000 2.082 443 F HA -0.361 4.167 4.527 0.001 0.000 0.298 443 F C 2.327 178.129 175.800 0.002 0.000 1.091 443 F CA 2.609 60.607 58.000 -0.003 0.000 1.230 443 F CB -0.705 38.290 39.000 -0.008 0.000 0.983 443 F HN 0.515 nan 8.300 nan 0.000 0.485 444 Q N -1.263 118.672 119.800 0.225 0.000 2.217 444 Q HA 0.157 4.498 4.340 0.002 0.000 0.217 444 Q C 1.340 177.393 176.000 0.089 0.000 0.844 444 Q CA 0.195 56.081 55.803 0.138 0.000 0.957 444 Q CB -0.434 28.382 28.738 0.130 0.000 1.127 444 Q HN 0.381 nan 8.270 nan 0.000 0.503 445 L N 0.373 121.646 121.223 0.083 0.000 2.201 445 L HA 0.121 4.462 4.340 0.002 0.000 0.212 445 L C 1.590 178.444 176.870 -0.028 0.000 1.105 445 L CA 1.604 56.448 54.840 0.007 0.000 0.775 445 L CB -0.043 42.038 42.059 0.035 0.000 0.913 445 L HN 0.387 nan 8.230 nan 0.000 0.440 446 I N -1.442 119.128 120.570 -0.000 0.000 2.703 446 I HA -0.138 4.033 4.170 0.002 0.000 0.259 446 I C 2.045 178.169 176.117 0.012 0.000 1.151 446 I CA 0.778 62.076 61.300 -0.004 0.000 1.470 446 I CB -0.447 37.547 38.000 -0.010 0.000 1.112 446 I HN 0.220 nan 8.210 nan 0.000 0.437 447 D N 1.603 122.017 120.400 0.025 0.000 2.218 447 D HA -0.146 4.496 4.640 0.002 0.000 0.204 447 D C 2.211 178.517 176.300 0.010 0.000 0.976 447 D CA 1.194 55.211 54.000 0.028 0.000 0.853 447 D CB 0.210 41.037 40.800 0.045 0.000 0.939 447 D HN 0.335 nan 8.370 nan 0.000 0.481 448 I N 0.907 121.464 120.570 -0.022 0.000 2.202 448 I HA -0.239 3.933 4.170 0.002 0.000 0.242 448 I C 2.663 178.773 176.117 -0.013 0.000 1.091 448 I CA 1.059 62.325 61.300 -0.056 0.000 1.368 448 I CB -0.210 37.691 38.000 -0.164 0.000 1.058 448 I HN -0.061 nan 8.210 nan 0.000 0.410 449 A N 0.574 123.393 122.820 -0.001 0.000 1.972 449 A HA -0.229 4.092 4.320 0.002 0.000 0.219 449 A C 2.436 180.100 177.584 0.134 0.000 1.169 449 A CA 1.448 53.524 52.037 0.066 0.000 0.635 449 A CB -0.628 18.389 19.000 0.028 0.000 0.810 449 A HN 0.333 nan 8.150 nan 0.000 0.446 450 R N -0.204 120.344 120.500 0.081 0.000 2.088 450 R HA -0.214 4.127 4.340 0.002 0.000 0.232 450 R C 2.289 178.627 176.300 0.063 0.000 1.136 450 R CA 2.182 58.327 56.100 0.076 0.000 0.926 450 R CB -0.469 29.861 30.300 0.050 0.000 0.837 450 R HN 0.694 nan 8.270 nan 0.000 0.429 451 Q N -0.639 119.187 119.800 0.044 0.000 2.170 451 Q HA -0.111 4.230 4.340 0.002 0.000 0.203 451 Q C 1.985 178.006 176.000 0.035 0.000 0.976 451 Q CA 2.002 57.823 55.803 0.031 0.000 0.858 451 Q CB -0.023 28.722 28.738 0.011 0.000 0.907 451 Q HN 0.480 nan 8.270 nan 0.000 0.433 452 T N 0.914 115.508 114.554 0.066 0.000 2.674 452 T HA -0.176 4.175 4.350 0.002 0.000 0.265 452 T C 1.962 176.643 174.700 -0.031 0.000 1.039 452 T CA 1.386 63.542 62.100 0.094 0.000 1.150 452 T CB -0.290 68.733 68.868 0.258 0.000 0.864 452 T HN 0.406 nan 8.240 nan 0.000 0.427 453 A N 1.207 124.010 122.820 -0.028 0.000 1.929 453 A HA -0.076 4.245 4.320 0.002 0.000 0.216 453 A C 2.388 179.835 177.584 -0.228 0.000 1.176 453 A CA 0.911 52.774 52.037 -0.291 0.000 0.628 453 A CB -0.542 18.423 19.000 -0.058 0.000 0.816 453 A HN 0.360 nan 8.150 nan 0.000 0.444 454 Q N -0.552 119.214 119.800 -0.058 0.000 2.096 454 Q HA -0.222 4.120 4.340 0.002 0.000 0.208 454 Q C 2.147 178.165 176.000 0.030 0.000 0.993 454 Q CA 2.046 57.856 55.803 0.012 0.000 0.862 454 Q CB -0.598 28.184 28.738 0.073 0.000 0.915 454 Q HN 0.677 nan 8.270 nan 0.000 0.416 455 G N -0.333 108.488 108.800 0.034 0.000 2.426 455 G HA2 -0.162 3.800 3.960 0.002 0.000 0.214 455 G HA3 -0.162 3.800 3.960 0.002 0.000 0.214 455 G C 1.391 176.259 174.900 -0.053 0.000 1.156 455 G CA 0.286 45.452 45.100 0.111 0.000 0.802 455 G HN 0.128 nan 8.290 nan 0.000 0.534 456 M N 1.309 120.693 119.600 -0.361 0.000 2.108 456 M HA -0.047 4.434 4.480 0.002 0.000 0.261 456 M C 2.011 177.829 176.300 -0.804 0.000 1.066 456 M CA 1.324 56.150 55.300 -0.790 0.000 1.107 456 M CB -0.944 30.627 32.600 -1.716 0.000 1.356 456 M HN 0.293 nan 8.290 nan 0.000 0.406 457 D N -0.743 119.279 120.400 -0.630 0.000 2.123 457 D HA -0.242 4.399 4.640 0.002 0.000 0.196 457 D C 2.019 178.233 176.300 -0.143 0.000 0.992 457 D CA 1.329 55.150 54.000 -0.299 0.000 0.833 457 D CB -0.316 40.396 40.800 -0.147 0.000 0.954 457 D HN 0.413 nan 8.370 nan 0.000 0.455 458 Y N 0.708 120.868 120.300 -0.233 0.000 2.165 458 Y HA -0.145 4.406 4.550 0.002 0.000 0.286 458 Y C 2.027 177.871 175.900 -0.093 0.000 1.155 458 Y CA 1.584 59.556 58.100 -0.214 0.000 1.164 458 Y CB -0.376 37.840 38.460 -0.407 0.000 0.978 458 Y HN 0.038 nan 8.280 nan 0.000 0.513 459 L N -0.775 120.407 121.223 -0.069 0.000 1.994 459 L HA -0.281 4.061 4.340 0.002 0.000 0.208 459 L C 2.616 179.501 176.870 0.026 0.000 1.071 459 L CA 1.859 56.691 54.840 -0.014 0.000 0.745 459 L CB -0.911 41.262 42.059 0.189 0.000 0.892 459 L HN 0.355 nan 8.230 nan 0.000 0.431 460 H N -0.699 118.279 119.070 -0.153 0.000 2.353 460 H HA -0.127 4.430 4.556 0.002 0.000 0.300 460 H C 2.262 177.482 175.328 -0.179 0.000 1.090 460 H CA 0.966 56.885 56.048 -0.215 0.000 1.327 460 H CB 0.160 29.615 29.762 -0.511 0.000 1.383 460 H HN 0.402 nan 8.280 nan 0.000 0.508 461 A N 1.203 123.982 122.820 -0.068 0.000 1.969 461 A HA -0.108 4.213 4.320 0.002 0.000 0.218 461 A C 1.768 179.302 177.584 -0.084 0.000 1.169 461 A CA 1.013 53.008 52.037 -0.070 0.000 0.635 461 A CB -0.071 18.878 19.000 -0.085 0.000 0.810 461 A HN 0.193 nan 8.150 nan 0.000 0.445 462 K N 0.139 120.428 120.400 -0.185 0.000 2.994 462 K HA 0.071 4.392 4.320 0.002 0.000 0.231 462 K C -0.249 176.301 176.600 -0.084 0.000 1.174 462 K CA 0.152 56.321 56.287 -0.197 0.000 1.221 462 K CB -0.037 32.208 32.500 -0.425 0.000 1.166 462 K HN 0.519 nan 8.250 nan 0.000 0.453 463 N N -0.535 118.182 118.700 0.029 0.000 2.951 463 N HA -0.230 4.511 4.740 0.002 0.000 0.218 463 N C 0.086 175.647 175.510 0.086 0.000 0.858 463 N CA 1.225 54.325 53.050 0.084 0.000 1.050 463 N CB -1.469 37.026 38.487 0.013 0.000 1.012 463 N HN 0.286 nan 8.380 nan 0.000 0.611 464 I N 2.180 122.787 120.570 0.063 0.000 2.556 464 I HA 0.093 4.264 4.170 0.002 0.000 0.284 464 I C 0.770 176.949 176.117 0.103 0.000 1.114 464 I CA 0.051 61.397 61.300 0.077 0.000 1.418 464 I CB 0.481 38.544 38.000 0.105 0.000 1.394 464 I HN -0.008 nan 8.210 nan 0.000 0.552 465 I N 6.134 126.743 120.570 0.066 0.000 2.437 465 I HA 0.127 4.298 4.170 0.002 0.000 0.298 465 I C 0.948 177.115 176.117 0.084 0.000 0.984 465 I CA -0.181 61.161 61.300 0.070 0.000 1.214 465 I CB 1.428 39.440 38.000 0.020 0.000 1.365 465 I HN 0.669 nan 8.210 nan 0.000 0.469 466 H N 5.992 125.072 119.070 0.017 0.000 2.553 466 H HA 0.170 4.727 4.556 0.002 0.000 0.276 466 H C 1.280 176.522 175.328 -0.143 0.000 0.979 466 H CA 0.760 56.736 56.048 -0.120 0.000 1.268 466 H CB 0.564 30.244 29.762 -0.137 0.000 1.450 466 H HN 0.624 nan 8.280 nan 0.000 0.527 467 R N -0.427 120.138 120.500 0.109 0.000 2.036 467 R HA -0.338 4.003 4.340 0.002 0.000 0.114 467 R C 1.746 178.063 176.300 0.028 0.000 0.935 467 R CA 2.554 58.602 56.100 -0.086 0.000 1.706 467 R CB -1.674 28.299 30.300 -0.546 0.000 0.434 467 R HN 0.437 nan 8.270 nan 0.000 0.665 468 D N -0.224 120.197 120.400 0.035 0.000 2.106 468 D HA -0.215 4.426 4.640 0.002 0.000 0.191 468 D C 1.342 177.514 176.300 -0.213 0.000 0.997 468 D CA 2.371 56.355 54.000 -0.025 0.000 0.834 468 D CB -0.030 40.773 40.800 0.005 0.000 0.956 468 D HN 0.291 nan 8.370 nan 0.000 0.448 469 M N -0.762 118.405 119.600 -0.721 0.000 7.319 469 M HA -0.376 4.105 4.480 0.002 0.000 0.297 469 M C -0.283 175.619 176.300 -0.664 0.000 0.480 469 M CA 2.521 57.269 55.300 -0.920 0.000 1.311 469 M CB -1.266 31.083 32.600 -0.418 0.000 0.421 469 M HN 0.413 nan 8.290 nan 0.000 0.598 470 K N -1.932 117.989 120.400 -0.799 0.000 3.538 470 K HA -0.102 4.219 4.320 0.002 0.000 0.805 470 K C 0.215 176.245 176.600 -0.950 0.000 2.554 470 K CA 0.725 56.071 56.287 -1.569 0.000 1.613 470 K CB -1.615 30.146 32.500 -1.232 0.000 2.711 470 K HN 1.059 nan 8.250 nan 0.000 0.184 471 S N -0.477 114.757 115.700 -0.775 0.000 2.540 471 S HA 0.061 4.532 4.470 0.002 0.000 0.218 471 S C 1.001 175.485 174.600 -0.193 0.000 0.977 471 S CA 0.657 58.758 58.200 -0.165 0.000 0.918 471 S CB 0.075 63.434 63.200 0.264 0.000 0.806 471 S HN 0.525 nan 8.310 nan 0.000 0.496 472 N N 2.638 121.097 118.700 -0.402 0.000 2.244 472 N HA 0.074 4.815 4.740 0.002 0.000 0.183 472 N C 1.481 176.614 175.510 -0.629 0.000 1.016 472 N CA 1.227 54.035 53.050 -0.405 0.000 0.866 472 N CB -0.203 37.984 38.487 -0.501 0.000 0.980 472 N HN 0.512 nan 8.380 nan 0.000 0.430 473 N N 0.254 118.600 118.700 -0.589 0.000 2.398 473 N HA 0.020 4.761 4.740 0.002 0.000 0.188 473 N C -0.434 174.727 175.510 -0.582 0.000 1.122 473 N CA 0.241 52.922 53.050 -0.615 0.000 0.866 473 N CB 0.504 38.857 38.487 -0.222 0.000 0.970 473 N HN 0.203 nan 8.380 nan 0.000 0.462 474 I N 2.473 122.766 120.570 -0.461 0.000 2.268 474 I HA 0.107 4.278 4.170 0.002 0.000 0.298 474 I C -0.253 175.709 176.117 -0.257 0.000 1.185 474 I CA -0.016 61.139 61.300 -0.242 0.000 1.548 474 I CB -1.788 36.130 38.000 -0.136 0.000 1.492 474 I HN -0.182 nan 8.210 nan 0.000 0.711 475 F N 4.114 124.058 119.950 -0.010 0.000 2.495 475 F HA 0.136 4.664 4.527 0.002 0.000 0.365 475 F C 0.563 176.345 175.800 -0.030 0.000 1.090 475 F CA -0.119 57.861 58.000 -0.033 0.000 1.235 475 F CB 0.427 39.379 39.000 -0.079 0.000 1.119 475 F HN 0.172 nan 8.300 nan 0.000 0.562 476 L N 4.495 125.805 121.223 0.145 0.000 2.282 476 L HA 0.238 4.579 4.340 0.002 0.000 0.288 476 L C -0.457 176.478 176.870 0.108 0.000 1.033 476 L CA -0.402 54.492 54.840 0.089 0.000 0.807 476 L CB 0.616 42.690 42.059 0.024 0.000 1.209 476 L HN 0.633 nan 8.230 nan 0.000 0.423 477 H N 3.890 122.970 119.070 0.017 0.000 2.690 477 H HA 0.125 4.682 4.556 0.002 0.000 0.289 477 H C 0.413 175.753 175.328 0.019 0.000 1.089 477 H CA -0.013 56.037 56.048 0.003 0.000 1.299 477 H CB 0.501 30.259 29.762 -0.007 0.000 1.405 477 H HN 0.730 nan 8.280 nan 0.000 0.463 478 E N 2.989 123.362 120.200 0.287 0.000 3.673 478 E HA -0.207 4.144 4.350 0.002 0.000 0.309 478 E C 0.891 177.563 176.600 0.120 0.000 0.819 478 E CA 1.133 57.644 56.400 0.185 0.000 1.111 478 E CB -1.272 28.506 29.700 0.130 0.000 1.561 478 E HN 1.131 nan 8.360 nan 0.000 0.450 479 G N -0.388 108.481 108.800 0.114 0.000 2.273 479 G HA2 -0.243 3.718 3.960 0.002 0.000 0.280 479 G HA3 -0.243 3.718 3.960 0.002 0.000 0.280 479 G C 0.531 175.479 174.900 0.080 0.000 1.047 479 G CA 0.874 46.026 45.100 0.087 0.000 0.869 479 G HN 0.855 nan 8.290 nan 0.000 0.502 480 L N -2.963 118.295 121.223 0.059 0.000 3.122 480 L HA 0.476 4.817 4.340 0.002 0.000 0.296 480 L C 0.261 177.132 176.870 0.001 0.000 1.040 480 L CA 0.978 55.831 54.840 0.023 0.000 1.164 480 L CB 0.782 42.840 42.059 -0.002 0.000 1.990 480 L HN 0.099 nan 8.230 nan 0.000 0.579 481 T N 0.778 115.343 114.554 0.018 0.000 2.921 481 T HA 0.542 4.893 4.350 0.002 0.000 0.297 481 T C -0.896 173.836 174.700 0.053 0.000 1.013 481 T CA -0.298 61.807 62.100 0.007 0.000 0.990 481 T CB 2.526 71.364 68.868 -0.050 0.000 1.023 481 T HN -0.118 nan 8.240 nan 0.000 0.447 482 V N 5.000 124.928 119.914 0.023 0.000 2.432 482 V HA 0.468 4.589 4.120 0.002 0.000 0.275 482 V C -0.260 175.864 176.094 0.049 0.000 1.043 482 V CA -0.516 61.802 62.300 0.031 0.000 0.925 482 V CB 0.978 32.806 31.823 0.008 0.000 0.985 482 V HN 0.659 nan 8.190 nan 0.000 0.466 483 K N 5.784 126.238 120.400 0.090 0.000 2.471 483 K HA 0.565 4.886 4.320 0.002 0.000 0.252 483 K C -1.122 175.588 176.600 0.182 0.000 0.938 483 K CA -0.636 55.723 56.287 0.121 0.000 0.796 483 K CB 2.645 35.219 32.500 0.123 0.000 1.161 483 K HN 0.395 nan 8.250 nan 0.000 0.425 484 I N 1.539 122.226 120.570 0.195 0.000 2.395 484 I HA 0.347 4.518 4.170 0.002 0.000 0.289 484 I C 1.030 177.373 176.117 0.376 0.000 1.023 484 I CA 0.146 61.581 61.300 0.224 0.000 1.350 484 I CB 1.353 39.458 38.000 0.175 0.000 1.409 484 I HN 0.725 nan 8.210 nan 0.000 0.507 485 G N 2.622 111.667 108.800 0.409 0.000 3.140 485 G HA2 0.377 4.338 3.960 0.002 0.000 0.271 485 G HA3 0.377 4.338 3.960 0.002 0.000 0.271 485 G C -0.838 174.280 174.900 0.362 0.000 1.370 485 G CA -0.491 44.909 45.100 0.499 0.000 1.014 485 G HN 0.685 nan 8.290 nan 0.000 0.541 486 D N -1.256 119.369 120.400 0.375 0.000 3.400 486 D HA -0.179 4.462 4.640 0.002 0.000 0.226 486 D C -0.630 175.716 176.300 0.076 0.000 1.152 486 D CA 0.339 54.478 54.000 0.232 0.000 1.008 486 D CB -0.618 40.298 40.800 0.193 0.000 0.866 486 D HN 0.162 nan 8.370 nan 0.000 0.402 487 F N 1.106 120.979 119.950 -0.128 0.000 2.873 487 F HA 0.321 4.849 4.527 0.002 0.000 0.289 487 F C 2.191 177.909 175.800 -0.136 0.000 1.206 487 F CA 0.138 58.000 58.000 -0.231 0.000 1.401 487 F CB 0.418 39.285 39.000 -0.221 0.000 0.996 487 F HN 0.352 nan 8.300 nan 0.000 0.511 488 G N -0.082 108.741 108.800 0.040 0.000 2.470 488 G HA2 -0.100 3.861 3.960 0.002 0.000 0.220 488 G HA3 -0.100 3.861 3.960 0.002 0.000 0.220 488 G C 0.555 175.482 174.900 0.045 0.000 1.121 488 G CA 0.622 45.762 45.100 0.067 0.000 0.766 488 G HN 0.236 nan 8.290 nan 0.000 0.553 489 L N 0.416 121.609 121.223 -0.050 0.000 2.470 489 L HA 0.732 5.073 4.340 0.002 0.000 0.253 489 L C -0.076 176.718 176.870 -0.127 0.000 1.163 489 L CA -0.133 54.651 54.840 -0.094 0.000 0.932 489 L CB 1.590 43.550 42.059 -0.165 0.000 1.213 489 L HN 0.120 nan 8.230 nan 0.000 0.485 490 A N 0.846 123.620 122.820 -0.077 0.000 2.572 490 A HA 0.982 5.303 4.320 0.002 0.000 0.295 490 A C -0.292 177.272 177.584 -0.032 0.000 1.072 490 A CA -0.221 51.784 52.037 -0.053 0.000 0.691 490 A CB 1.634 20.645 19.000 0.018 0.000 1.291 490 A HN 0.391 nan 8.150 nan 0.000 0.404 491 T N -1.011 113.527 114.554 -0.027 0.000 2.606 491 T HA 0.706 5.057 4.350 0.002 0.000 0.232 491 T C -0.337 174.348 174.700 -0.024 0.000 0.853 491 T CA -0.094 61.988 62.100 -0.029 0.000 1.301 491 T CB 0.104 68.950 68.868 -0.037 0.000 1.633 491 T HN 0.971 nan 8.240 nan 0.000 0.448 506 T N -0.029 114.544 114.554 0.031 0.000 2.795 506 T HA 0.528 4.879 4.350 0.002 0.000 0.314 506 T C 0.697 175.410 174.700 0.022 0.000 1.069 506 T CA 0.745 62.859 62.100 0.023 0.000 1.071 506 T CB 1.397 70.272 68.868 0.012 0.000 0.988 506 T HN 0.263 nan 8.240 nan 0.000 0.543 507 G N -0.396 108.423 108.800 0.033 0.000 3.086 507 G HA2 0.588 4.549 3.960 0.002 0.000 0.282 507 G HA3 0.588 4.549 3.960 0.002 0.000 0.282 507 G C -0.915 174.022 174.900 0.061 0.000 1.343 507 G CA -0.653 44.476 45.100 0.048 0.000 0.895 507 G HN 0.979 nan 8.290 nan 0.000 0.557 508 S N -0.536 115.228 115.700 0.108 0.000 2.440 508 S HA 0.373 4.845 4.470 0.002 0.000 0.142 508 S C -0.327 174.441 174.600 0.281 0.000 1.578 508 S CA -0.301 58.009 58.200 0.183 0.000 1.260 508 S CB 0.325 63.612 63.200 0.145 0.000 1.407 508 S HN 1.609 nan 8.310 nan 0.000 0.392 509 V N 1.648 121.678 119.914 0.193 0.000 2.446 509 V HA 0.647 4.768 4.120 0.002 0.000 0.276 509 V C 0.603 176.795 176.094 0.163 0.000 1.030 509 V CA 0.152 62.551 62.300 0.165 0.000 1.033 509 V CB -0.065 31.808 31.823 0.084 0.000 0.993 509 V HN 0.908 nan 8.190 nan 0.000 0.477 510 L N 1.407 122.734 121.223 0.175 0.000 1.227 510 L HA 0.031 4.372 4.340 0.002 0.000 0.059 510 L C 0.762 177.602 176.870 -0.049 0.000 1.492 510 L CA 0.076 54.910 54.840 -0.011 0.000 1.140 510 L CB -0.161 41.590 42.059 -0.515 0.000 2.319 510 L HN 0.566 nan 8.230 nan 0.000 0.445 511 W N 2.714 124.110 121.300 0.159 0.000 3.314 511 W HA 0.357 5.018 4.660 0.002 0.000 0.413 511 W C -0.177 176.505 176.519 0.272 0.000 1.007 511 W CA 0.198 57.649 57.345 0.176 0.000 1.881 511 W CB -0.115 29.393 29.460 0.080 0.000 0.928 511 W HN 0.038 nan 8.180 nan 0.000 0.818 512 M N 0.846 120.707 119.600 0.435 0.000 2.125 512 M HA 0.374 4.855 4.480 0.002 0.000 0.321 512 M C 0.307 176.534 176.300 -0.122 0.000 0.983 512 M CA -0.387 55.042 55.300 0.215 0.000 0.934 512 M CB 1.695 34.375 32.600 0.134 0.000 1.542 512 M HN -0.165 nan 8.290 nan 0.000 0.424 513 A N 6.187 128.830 122.820 -0.295 0.000 2.524 513 A HA 0.295 4.616 4.320 0.002 0.000 0.250 513 A C -1.420 175.875 177.584 -0.482 0.000 1.078 513 A CA -1.014 50.568 52.037 -0.759 0.000 0.761 513 A CB -0.412 18.383 19.000 -0.343 0.000 1.012 513 A HN 0.597 nan 8.150 nan 0.000 0.500 514 P HA -0.319 nan 4.420 nan 0.000 0.217 514 P C 1.201 178.366 177.300 -0.226 0.000 1.158 514 P CA 2.105 65.025 63.100 -0.299 0.000 0.887 514 P CB -0.060 31.479 31.700 -0.268 0.000 0.792 515 E N -0.135 119.934 120.200 -0.220 0.000 2.147 515 E HA -0.148 4.204 4.350 0.002 0.000 0.199 515 E C 1.902 178.385 176.600 -0.194 0.000 1.005 515 E CA 1.578 57.873 56.400 -0.175 0.000 0.810 515 E CB -1.296 28.314 29.700 -0.150 0.000 0.736 515 E HN 0.127 nan 8.360 nan 0.000 0.460 516 V N 1.605 121.375 119.914 -0.240 0.000 2.591 516 V HA -0.154 3.967 4.120 0.002 0.000 0.249 516 V C 2.439 178.393 176.094 -0.232 0.000 1.053 516 V CA 1.224 63.331 62.300 -0.321 0.000 1.068 516 V CB -0.477 31.101 31.823 -0.408 0.000 0.689 516 V HN 0.236 nan 8.190 nan 0.000 0.462 517 I N 0.102 120.572 120.570 -0.166 0.000 2.286 517 I HA -0.228 3.943 4.170 0.002 0.000 0.248 517 I C 2.727 178.798 176.117 -0.077 0.000 1.115 517 I CA 1.486 62.725 61.300 -0.100 0.000 1.392 517 I CB -0.545 37.400 38.000 -0.092 0.000 1.065 517 I HN 0.213 nan 8.210 nan 0.000 0.418 518 R N 0.371 120.816 120.500 -0.092 0.000 2.083 518 R HA -0.058 4.283 4.340 0.002 0.000 0.237 518 R C 0.455 176.722 176.300 -0.055 0.000 1.137 518 R CA 0.669 56.733 56.100 -0.060 0.000 0.951 518 R CB -0.283 29.973 30.300 -0.073 0.000 0.851 518 R HN 0.151 nan 8.270 nan 0.000 0.434 519 M N -0.420 119.125 119.600 -0.091 0.000 4.046 519 M HA -0.236 4.246 4.480 0.002 0.000 0.157 519 M C 0.142 176.401 176.300 -0.069 0.000 1.532 519 M CA 0.646 55.895 55.300 -0.086 0.000 1.097 519 M CB -0.104 32.468 32.600 -0.047 0.000 1.346 519 M HN 0.363 nan 8.290 nan 0.000 0.191 520 Q N 2.328 122.081 119.800 -0.079 0.000 2.517 520 Q HA 0.232 4.574 4.340 0.002 0.000 0.188 520 Q C -0.210 175.764 176.000 -0.043 0.000 0.736 520 Q CA 0.698 56.465 55.803 -0.060 0.000 0.834 520 Q CB 0.673 29.367 28.738 -0.074 0.000 1.198 520 Q HN 0.848 nan 8.270 nan 0.000 0.596 521 D N -0.829 119.545 120.400 -0.043 0.000 2.865 521 D HA 0.121 4.762 4.640 0.002 0.000 0.347 521 D C -0.207 176.084 176.300 -0.015 0.000 1.498 521 D CA -0.082 53.902 54.000 -0.027 0.000 0.787 521 D CB -0.089 40.694 40.800 -0.028 0.000 1.190 521 D HN 0.436 nan 8.370 nan 0.000 0.445 522 N N 0.773 119.468 118.700 -0.007 0.000 2.946 522 N HA -0.261 4.480 4.740 0.002 0.000 0.228 522 N C -0.486 175.045 175.510 0.035 0.000 0.873 522 N CA 1.714 54.775 53.050 0.019 0.000 1.029 522 N CB -1.132 37.366 38.487 0.019 0.000 1.047 522 N HN 0.361 nan 8.380 nan 0.000 0.612 523 N N -0.850 117.854 118.700 0.007 0.000 2.679 523 N HA 0.417 5.158 4.740 0.002 0.000 0.302 523 N C -2.301 173.190 175.510 -0.031 0.000 1.941 523 N CA -1.355 51.706 53.050 0.017 0.000 0.875 523 N CB 0.920 39.409 38.487 0.003 0.000 1.278 523 N HN 0.152 nan 8.380 nan 0.000 0.490 524 P HA 0.142 nan 4.420 nan 0.000 0.220 524 P C -0.168 177.018 177.300 -0.189 0.000 1.154 524 P CA 0.443 63.415 63.100 -0.214 0.000 0.830 524 P CB 0.095 31.564 31.700 -0.386 0.000 0.803 525 F N 1.396 121.345 119.950 -0.003 0.000 2.578 525 F HA 0.142 4.670 4.527 0.002 0.000 0.381 525 F C 1.427 177.217 175.800 -0.016 0.000 1.069 525 F CA 0.381 58.386 58.000 0.010 0.000 1.231 525 F CB -0.031 38.981 39.000 0.020 0.000 1.086 525 F HN 0.001 nan 8.300 nan 0.000 0.564 526 S N 2.795 118.603 115.700 0.179 0.000 2.776 526 S HA 0.458 4.929 4.470 0.002 0.000 0.292 526 S C 0.497 175.197 174.600 0.165 0.000 1.187 526 S CA -0.971 57.264 58.200 0.058 0.000 0.834 526 S CB 0.602 63.814 63.200 0.020 0.000 1.199 526 S HN 0.483 nan 8.310 nan 0.000 0.514 527 F N 1.171 121.146 119.950 0.042 0.000 2.065 527 F HA -0.206 4.322 4.527 0.002 0.000 0.298 527 F C 2.768 178.712 175.800 0.241 0.000 1.112 527 F CA 1.618 59.670 58.000 0.088 0.000 1.212 527 F CB -0.243 38.816 39.000 0.099 0.000 0.975 527 F HN 0.551 nan 8.300 nan 0.000 0.476 528 Q N 0.063 120.071 119.800 0.346 0.000 2.291 528 Q HA -0.147 4.194 4.340 0.002 0.000 0.205 528 Q C 2.200 178.337 176.000 0.228 0.000 0.970 528 Q CA 1.461 57.393 55.803 0.216 0.000 0.876 528 Q CB -0.375 28.442 28.738 0.132 0.000 0.935 528 Q HN 0.390 nan 8.270 nan 0.000 0.455 529 S N -0.013 115.830 115.700 0.239 0.000 2.423 529 S HA -0.156 4.315 4.470 0.002 0.000 0.231 529 S C 1.264 176.064 174.600 0.333 0.000 1.014 529 S CA 1.183 59.526 58.200 0.237 0.000 0.965 529 S CB -0.074 63.255 63.200 0.214 0.000 0.785 529 S HN 0.213 nan 8.310 nan 0.000 0.495 530 D N 1.504 122.139 120.400 0.390 0.000 2.123 530 D HA 0.031 4.672 4.640 0.002 0.000 0.200 530 D C 2.124 178.672 176.300 0.413 0.000 0.976 530 D CA 0.965 55.221 54.000 0.428 0.000 0.831 530 D CB -0.426 40.741 40.800 0.611 0.000 0.974 530 D HN 0.343 nan 8.370 nan 0.000 0.469 531 V N 0.791 120.894 119.914 0.315 0.000 2.490 531 V HA -0.258 3.863 4.120 0.002 0.000 0.250 531 V C 2.181 178.417 176.094 0.237 0.000 1.061 531 V CA 1.313 63.683 62.300 0.116 0.000 1.064 531 V CB -0.714 30.996 31.823 -0.189 0.000 0.670 531 V HN 0.207 nan 8.190 nan 0.000 0.461 532 Y N 1.692 122.076 120.300 0.139 0.000 2.114 532 Y HA -0.245 4.306 4.550 0.002 0.000 0.284 532 Y C 2.772 178.764 175.900 0.153 0.000 1.143 532 Y CA 2.014 60.181 58.100 0.111 0.000 1.135 532 Y CB -0.306 38.203 38.460 0.082 0.000 0.980 532 Y HN 0.215 nan 8.280 nan 0.000 0.499 533 S N -0.287 115.653 115.700 0.400 0.000 2.383 533 S HA -0.277 4.194 4.470 0.002 0.000 0.229 533 S C 1.712 176.485 174.600 0.288 0.000 1.030 533 S CA 1.561 59.981 58.200 0.367 0.000 1.002 533 S CB -0.925 62.504 63.200 0.382 0.000 0.829 533 S HN 0.724 nan 8.310 nan 0.000 0.467 534 Y N 2.535 122.934 120.300 0.164 0.000 2.242 534 Y HA 0.002 4.553 4.550 0.002 0.000 0.291 534 Y C 2.334 178.275 175.900 0.069 0.000 1.137 534 Y CA 1.055 59.247 58.100 0.154 0.000 1.181 534 Y CB -0.940 37.698 38.460 0.297 0.000 0.989 534 Y HN 0.195 nan 8.280 nan 0.000 0.527 535 G N 1.022 109.776 108.800 -0.076 0.000 2.422 535 G HA2 -0.228 3.733 3.960 0.002 0.000 0.218 535 G HA3 -0.228 3.733 3.960 0.002 0.000 0.218 535 G C 1.547 176.280 174.900 -0.278 0.000 1.146 535 G CA 1.173 46.132 45.100 -0.236 0.000 0.769 535 G HN 0.403 nan 8.290 nan 0.000 0.547 536 I N 0.971 121.360 120.570 -0.302 0.000 2.226 536 I HA -0.122 4.049 4.170 0.002 0.000 0.245 536 I C 2.962 179.057 176.117 -0.037 0.000 1.100 536 I CA 0.706 61.842 61.300 -0.274 0.000 1.374 536 I CB -1.240 36.531 38.000 -0.381 0.000 1.057 536 I HN 0.040 nan 8.210 nan 0.000 0.413 537 V N 1.252 121.183 119.914 0.028 0.000 2.255 537 V HA -0.279 3.842 4.120 0.002 0.000 0.247 537 V C 2.681 178.713 176.094 -0.102 0.000 1.051 537 V CA 1.603 63.926 62.300 0.038 0.000 1.018 537 V CB -0.648 31.174 31.823 -0.001 0.000 0.641 537 V HN 0.312 nan 8.190 nan 0.000 0.445 538 L N -1.024 120.034 121.223 -0.276 0.000 2.013 538 L HA -0.281 4.060 4.340 0.002 0.000 0.212 538 L C 2.510 179.311 176.870 -0.115 0.000 1.073 538 L CA 2.550 57.247 54.840 -0.239 0.000 0.753 538 L CB -0.896 40.982 42.059 -0.301 0.000 0.890 538 L HN 0.467 nan 8.230 nan 0.000 0.432 539 Y N 0.991 121.163 120.300 -0.213 0.000 2.128 539 Y HA -0.310 4.241 4.550 0.002 0.000 0.284 539 Y C 2.497 178.300 175.900 -0.162 0.000 1.154 539 Y CA 1.969 59.952 58.100 -0.195 0.000 1.149 539 Y CB -0.220 38.095 38.460 -0.243 0.000 0.976 539 Y HN 0.178 nan 8.280 nan 0.000 0.505 540 E N 0.401 120.608 120.200 0.012 0.000 2.097 540 E HA -0.246 4.105 4.350 0.002 0.000 0.196 540 E C 2.179 178.689 176.600 -0.150 0.000 1.000 540 E CA 1.837 58.221 56.400 -0.027 0.000 0.804 540 E CB -0.339 29.468 29.700 0.178 0.000 0.740 540 E HN 0.557 nan 8.360 nan 0.000 0.454 541 L N 0.035 121.182 121.223 -0.127 0.000 2.056 541 L HA -0.162 4.179 4.340 0.002 0.000 0.207 541 L C 2.433 179.251 176.870 -0.087 0.000 1.078 541 L CA 0.640 55.413 54.840 -0.112 0.000 0.749 541 L CB -0.333 41.656 42.059 -0.117 0.000 0.901 541 L HN 0.219 nan 8.230 nan 0.000 0.433 542 M N -0.529 118.961 119.600 -0.184 0.000 2.476 542 M HA -0.051 4.430 4.480 0.002 0.000 0.262 542 M C 2.120 178.139 176.300 -0.469 0.000 1.079 542 M CA 1.587 56.766 55.300 -0.202 0.000 1.104 542 M CB -1.155 31.323 32.600 -0.203 0.000 1.409 542 M HN 0.450 nan 8.290 nan 0.000 0.467 543 T N -4.913 109.258 114.554 -0.638 0.000 2.955 543 T HA 0.379 4.730 4.350 0.002 0.000 0.251 543 T C 1.474 175.763 174.700 -0.686 0.000 1.002 543 T CA 0.757 62.363 62.100 -0.824 0.000 0.970 543 T CB 0.260 68.557 68.868 -0.952 0.000 1.091 543 T HN 0.436 nan 8.240 nan 0.000 0.495 544 G N 2.275 110.865 108.800 -0.349 0.000 2.155 544 G HA2 -0.218 3.743 3.960 0.002 0.000 0.257 544 G HA3 -0.218 3.743 3.960 0.002 0.000 0.257 544 G C -0.196 174.662 174.900 -0.070 0.000 0.983 544 G CA 0.594 45.636 45.100 -0.096 0.000 0.676 544 G HN 1.096 nan 8.290 nan 0.000 0.528 545 E N -1.062 119.118 120.200 -0.033 0.000 2.445 545 E HA 0.655 5.006 4.350 0.002 0.000 0.279 545 E C -0.183 176.535 176.600 0.197 0.000 1.018 545 E CA -1.415 55.092 56.400 0.179 0.000 0.816 545 E CB 0.799 30.542 29.700 0.071 0.000 1.356 545 E HN 0.189 nan 8.360 nan 0.000 0.462 546 L N 0.800 122.053 121.223 0.050 0.000 2.467 546 L HA 0.307 4.648 4.340 0.002 0.000 0.270 546 L C -2.013 174.844 176.870 -0.022 0.000 1.205 546 L CA -1.691 53.092 54.840 -0.095 0.000 0.828 546 L CB -0.192 41.714 42.059 -0.256 0.000 1.101 546 L HN 0.405 nan 8.230 nan 0.000 0.479 547 P HA 0.012 nan 4.420 nan 0.000 0.272 547 P C -1.051 175.909 177.300 -0.567 0.000 1.240 547 P CA -0.163 62.491 63.100 -0.744 0.000 0.791 547 P CB 0.117 30.941 31.700 -1.460 0.000 0.978 548 Y N -1.531 118.697 120.300 -0.120 0.000 3.001 548 Y HA -0.246 4.306 4.550 0.002 0.000 0.207 548 Y C 1.514 177.402 175.900 -0.020 0.000 1.231 548 Y CA 0.529 58.593 58.100 -0.060 0.000 1.024 548 Y CB -3.188 35.223 38.460 -0.080 0.000 1.267 548 Y HN 0.162 nan 8.280 nan 0.000 0.501 549 S N -1.091 114.665 115.700 0.092 0.000 2.349 549 S HA -0.142 4.329 4.470 0.002 0.000 0.216 549 S C 0.901 175.544 174.600 0.073 0.000 1.033 549 S CA 1.005 59.256 58.200 0.086 0.000 1.021 549 S CB -0.199 63.093 63.200 0.153 0.000 0.968 549 S HN 0.724 nan 8.310 nan 0.000 0.426 550 H N 1.745 120.836 119.070 0.035 0.000 2.998 550 H HA 0.305 4.862 4.556 0.002 0.000 0.241 550 H C 0.273 175.622 175.328 0.034 0.000 1.852 550 H CA 0.127 56.193 56.048 0.030 0.000 1.419 550 H CB -0.702 29.073 29.762 0.021 0.000 1.793 550 H HN 0.391 nan 8.280 nan 0.000 0.553 551 I N -1.353 119.258 120.570 0.068 0.000 4.133 551 I HA 0.348 4.519 4.170 0.002 0.000 0.249 551 I C 0.190 176.311 176.117 0.007 0.000 1.015 551 I CA -1.026 60.301 61.300 0.044 0.000 1.470 551 I CB 1.231 39.259 38.000 0.047 0.000 1.230 551 I HN 0.134 nan 8.210 nan 0.000 0.396 552 N N -1.475 117.230 118.700 0.008 0.000 1.850 552 N HA 0.014 4.755 4.740 0.002 0.000 0.225 552 N C -0.881 174.632 175.510 0.005 0.000 1.455 552 N CA -0.331 52.719 53.050 0.000 0.000 0.689 552 N CB -0.444 38.038 38.487 -0.007 0.000 1.034 552 N HN 0.481 nan 8.380 nan 0.000 0.581 553 N N 1.674 120.376 118.700 0.004 0.000 2.678 553 N HA 0.201 4.943 4.740 0.002 0.000 0.231 553 N C 0.734 176.243 175.510 -0.001 0.000 1.038 553 N CA -0.195 52.856 53.050 0.002 0.000 0.932 553 N CB 0.982 39.470 38.487 0.002 0.000 1.176 553 N HN 0.335 nan 8.380 nan 0.000 0.511 554 R N 2.555 123.059 120.500 0.007 0.000 2.096 554 R HA -0.165 4.176 4.340 0.002 0.000 0.240 554 R C 0.899 177.202 176.300 0.005 0.000 1.139 554 R CA 1.518 57.623 56.100 0.008 0.000 0.952 554 R CB -0.004 30.310 30.300 0.023 0.000 0.854 554 R HN 0.516 nan 8.270 nan 0.000 0.436 555 D N -0.212 120.195 120.400 0.011 0.000 2.144 555 D HA -0.183 4.459 4.640 0.002 0.000 0.199 555 D C 1.831 178.151 176.300 0.033 0.000 0.984 555 D CA 1.207 55.218 54.000 0.017 0.000 0.834 555 D CB 0.161 40.967 40.800 0.010 0.000 0.955 555 D HN 0.276 nan 8.370 nan 0.000 0.465 556 Q N 0.435 120.251 119.800 0.027 0.000 2.083 556 Q HA -0.037 4.304 4.340 0.002 0.000 0.198 556 Q C 2.300 178.316 176.000 0.026 0.000 0.969 556 Q CA 0.865 56.702 55.803 0.057 0.000 0.838 556 Q CB -0.170 28.587 28.738 0.031 0.000 0.900 556 Q HN 0.333 nan 8.270 nan 0.000 0.436 557 I N 0.092 120.625 120.570 -0.060 0.000 2.194 557 I HA -0.331 3.841 4.170 0.002 0.000 0.246 557 I C 2.006 178.035 176.117 -0.148 0.000 1.093 557 I CA 1.183 62.369 61.300 -0.190 0.000 1.355 557 I CB -0.524 37.323 38.000 -0.255 0.000 1.046 557 I HN 0.235 nan 8.210 nan 0.000 0.413 558 I N 0.339 120.882 120.570 -0.046 0.000 2.087 558 I HA -0.365 3.806 4.170 0.002 0.000 0.240 558 I C 2.564 178.705 176.117 0.041 0.000 1.054 558 I CA 1.912 63.211 61.300 -0.002 0.000 1.311 558 I CB -0.572 37.451 38.000 0.038 0.000 1.024 558 I HN 0.198 nan 8.210 nan 0.000 0.402 559 F N 0.811 120.731 119.950 -0.050 0.000 2.186 559 F HA -0.188 4.341 4.527 0.002 0.000 0.299 559 F C 2.324 178.131 175.800 0.013 0.000 1.090 559 F CA 1.405 59.393 58.000 -0.019 0.000 1.307 559 F CB -0.282 38.712 39.000 -0.012 0.000 1.019 559 F HN -0.063 nan 8.300 nan 0.000 0.489 560 M N 0.233 119.696 119.600 -0.229 0.000 2.066 560 M HA -0.165 4.316 4.480 0.002 0.000 0.259 560 M C 2.044 178.207 176.300 -0.228 0.000 1.074 560 M CA 2.252 57.389 55.300 -0.272 0.000 1.114 560 M CB -0.714 31.778 32.600 -0.179 0.000 1.306 560 M HN 0.017 nan 8.290 nan 0.000 0.411 561 V N -0.700 119.068 119.914 -0.243 0.000 2.548 561 V HA -0.071 4.051 4.120 0.002 0.000 0.249 561 V C 2.096 178.063 176.094 -0.210 0.000 1.055 561 V CA 1.624 63.798 62.300 -0.210 0.000 1.065 561 V CB -1.885 29.813 31.823 -0.209 0.000 0.681 561 V HN 0.682 nan 8.190 nan 0.000 0.462 562 G N -0.504 108.178 108.800 -0.197 0.000 3.186 562 G HA2 -0.026 3.935 3.960 0.002 0.000 0.214 562 G HA3 -0.026 3.935 3.960 0.002 0.000 0.214 562 G C 1.299 176.087 174.900 -0.188 0.000 1.222 562 G CA 0.166 45.169 45.100 -0.162 0.000 0.921 562 G HN 0.404 nan 8.290 nan 0.000 0.504 563 R N -1.415 118.907 120.500 -0.297 0.000 2.580 563 R HA 0.264 4.605 4.340 0.002 0.000 0.285 563 R C 1.066 177.037 176.300 -0.548 0.000 0.947 563 R CA 0.686 56.566 56.100 -0.365 0.000 1.102 563 R CB 0.445 30.488 30.300 -0.428 0.000 1.696 563 R HN 0.413 nan 8.270 nan 0.000 0.506 564 G N 0.137 108.640 108.800 -0.496 0.000 2.226 564 G HA2 -0.252 3.709 3.960 0.002 0.000 0.176 564 G HA3 -0.252 3.709 3.960 0.002 0.000 0.176 564 G C -0.041 174.537 174.900 -0.537 0.000 1.042 564 G CA 0.205 45.028 45.100 -0.462 0.000 0.732 564 G HN 0.305 nan 8.290 nan 0.000 0.494 565 Y N -0.394 119.796 120.300 -0.184 0.000 2.624 565 Y HA 0.532 5.083 4.550 0.002 0.000 0.260 565 Y C 2.257 178.090 175.900 -0.111 0.000 1.090 565 Y CA 0.506 58.512 58.100 -0.156 0.000 1.347 565 Y CB 0.181 38.513 38.460 -0.213 0.000 1.349 565 Y HN 0.480 nan 8.280 nan 0.000 0.502 566 A N 1.756 124.594 122.820 0.029 0.000 3.037 566 A HA 0.277 4.598 4.320 0.002 0.000 0.272 566 A C 0.151 177.787 177.584 0.087 0.000 1.723 566 A CA -0.308 51.732 52.037 0.005 0.000 1.413 566 A CB -1.413 17.495 19.000 -0.154 0.000 1.112 566 A HN 0.341 nan 8.150 nan 0.000 0.606 567 S N 1.587 117.336 115.700 0.082 0.000 2.572 567 S HA 0.437 4.909 4.470 0.002 0.000 0.279 567 S C -2.406 172.251 174.600 0.095 0.000 1.341 567 S CA -1.035 57.220 58.200 0.092 0.000 1.043 567 S CB -0.042 63.179 63.200 0.036 0.000 0.887 567 S HN 0.453 nan 8.310 nan 0.000 0.516 568 P HA 0.223 nan 4.420 nan 0.000 0.272 568 P C -0.754 176.487 177.300 -0.098 0.000 1.223 568 P CA -0.309 62.667 63.100 -0.208 0.000 0.784 568 P CB 0.307 31.690 31.700 -0.527 0.000 0.923 569 D N 2.558 122.926 120.400 -0.054 0.000 2.402 569 D HA 0.026 4.667 4.640 0.002 0.000 0.235 569 D C 0.898 177.255 176.300 0.095 0.000 1.226 569 D CA -0.054 53.965 54.000 0.032 0.000 0.918 569 D CB 0.225 41.049 40.800 0.041 0.000 1.043 569 D HN 0.060 nan 8.370 nan 0.000 0.506 570 L N 2.408 123.661 121.223 0.051 0.000 2.217 570 L HA -0.075 4.266 4.340 0.002 0.000 0.211 570 L C 2.112 178.985 176.870 0.006 0.000 1.107 570 L CA 0.813 55.682 54.840 0.047 0.000 0.783 570 L CB -1.161 40.908 42.059 0.017 0.000 0.919 570 L HN 0.303 nan 8.230 nan 0.000 0.442 571 S N 0.010 115.710 115.700 -0.002 0.000 2.500 571 S HA -0.097 4.375 4.470 0.002 0.000 0.239 571 S C 0.809 175.385 174.600 -0.040 0.000 0.989 571 S CA 0.564 58.752 58.200 -0.019 0.000 0.951 571 S CB -0.367 62.825 63.200 -0.014 0.000 0.759 571 S HN 0.545 nan 8.310 nan 0.000 0.523 572 K N 1.689 122.058 120.400 -0.052 0.000 2.274 572 K HA 0.707 5.028 4.320 0.002 0.000 0.262 572 K C -0.627 175.857 176.600 -0.193 0.000 0.961 572 K CA -0.879 55.344 56.287 -0.106 0.000 0.833 572 K CB 1.233 33.672 32.500 -0.102 0.000 1.102 572 K HN 0.214 nan 8.250 nan 0.000 0.436 573 L N -0.823 120.262 121.223 -0.229 0.000 2.948 573 L HA 0.344 4.686 4.340 0.002 0.000 0.248 573 L C -1.460 175.276 176.870 -0.224 0.000 0.977 573 L CA -1.448 53.193 54.840 -0.331 0.000 1.002 573 L CB 0.649 42.563 42.059 -0.241 0.000 1.519 573 L HN 0.654 nan 8.230 nan 0.000 0.422 574 Y N 1.588 121.828 120.300 -0.100 0.000 2.717 574 Y HA 0.034 4.585 4.550 0.002 0.000 0.330 574 Y C 1.366 177.230 175.900 -0.059 0.000 1.217 574 Y CA 0.003 58.061 58.100 -0.070 0.000 1.506 574 Y CB 0.701 39.123 38.460 -0.064 0.000 1.268 574 Y HN 0.574 nan 8.280 nan 0.000 0.561 575 K N 1.741 122.214 120.400 0.122 0.000 2.365 575 K HA -0.125 4.196 4.320 0.002 0.000 0.199 575 K C 0.972 177.589 176.600 0.029 0.000 1.045 575 K CA 0.830 57.145 56.287 0.046 0.000 0.962 575 K CB -0.040 32.479 32.500 0.032 0.000 0.759 575 K HN 0.679 nan 8.250 nan 0.000 0.469 576 N N 0.465 119.188 118.700 0.038 0.000 2.449 576 N HA -0.068 4.673 4.740 0.002 0.000 0.191 576 N C 0.171 175.676 175.510 -0.008 0.000 1.161 576 N CA -0.016 53.035 53.050 0.002 0.000 0.863 576 N CB -0.686 37.792 38.487 -0.016 0.000 0.980 576 N HN 0.027 nan 8.380 nan 0.000 0.458 577 C N 2.349 121.654 119.300 0.009 0.000 2.637 577 C HA 0.312 4.773 4.460 0.002 0.000 0.418 577 C C -1.895 173.081 174.990 -0.023 0.000 1.319 577 C CA -1.262 57.751 59.018 -0.008 0.000 1.949 577 C CB -0.402 27.333 27.740 -0.009 0.000 2.639 577 C HN 0.310 nan 8.230 nan 0.000 0.594 578 P HA 0.170 nan 4.420 nan 0.000 0.268 578 P C 0.248 177.534 177.300 -0.022 0.000 1.208 578 P CA 0.054 63.135 63.100 -0.032 0.000 0.777 578 P CB 0.505 32.185 31.700 -0.034 0.000 0.875 579 K N 1.821 122.210 120.400 -0.019 0.000 2.217 579 K HA -0.003 4.318 4.320 0.002 0.000 0.202 579 K C 1.631 178.224 176.600 -0.012 0.000 1.051 579 K CA 1.422 57.700 56.287 -0.015 0.000 0.952 579 K CB -0.585 31.907 32.500 -0.013 0.000 0.736 579 K HN 0.477 nan 8.250 nan 0.000 0.453 580 A N -0.583 122.231 122.820 -0.010 0.000 2.275 580 A HA 0.095 4.417 4.320 0.002 0.000 0.212 580 A C 1.700 179.282 177.584 -0.003 0.000 1.201 580 A CA 0.289 52.324 52.037 -0.005 0.000 0.843 580 A CB -0.238 18.762 19.000 -0.001 0.000 0.873 580 A HN 0.270 nan 8.150 nan 0.000 0.492 581 M N -0.279 119.316 119.600 -0.010 0.000 2.299 581 M HA 0.172 4.654 4.480 0.002 0.000 0.264 581 M C 1.750 178.040 176.300 -0.017 0.000 1.095 581 M CA 1.592 56.885 55.300 -0.012 0.000 1.165 581 M CB -0.412 32.176 32.600 -0.020 0.000 1.349 581 M HN 0.262 nan 8.290 nan 0.000 0.446 582 K N -0.389 119.999 120.400 -0.020 0.000 2.059 582 K HA -0.250 4.071 4.320 0.002 0.000 0.212 582 K C 2.295 178.888 176.600 -0.013 0.000 1.050 582 K CA 1.838 58.114 56.287 -0.019 0.000 0.927 582 K CB -0.315 32.174 32.500 -0.018 0.000 0.714 582 K HN 0.329 nan 8.250 nan 0.000 0.447 583 R N 0.614 121.109 120.500 -0.010 0.000 2.105 583 R HA -0.131 4.210 4.340 0.002 0.000 0.239 583 R C 2.245 178.543 176.300 -0.003 0.000 1.135 583 R CA 1.100 57.196 56.100 -0.006 0.000 0.967 583 R CB -0.083 30.215 30.300 -0.004 0.000 0.861 583 R HN 0.179 nan 8.270 nan 0.000 0.442 584 L N 0.415 121.638 121.223 -0.000 0.000 2.162 584 L HA -0.065 4.276 4.340 0.002 0.000 0.205 584 L C 2.161 179.031 176.870 0.000 0.000 1.086 584 L CA 1.122 55.968 54.840 0.010 0.000 0.778 584 L CB -0.386 41.689 42.059 0.027 0.000 0.928 584 L HN 0.112 nan 8.230 nan 0.000 0.446 585 V N 0.404 120.307 119.914 -0.017 0.000 2.343 585 V HA -0.245 3.876 4.120 0.002 0.000 0.247 585 V C 2.893 178.966 176.094 -0.036 0.000 1.051 585 V CA 1.547 63.825 62.300 -0.037 0.000 1.036 585 V CB -1.057 30.747 31.823 -0.031 0.000 0.654 585 V HN 0.502 nan 8.190 nan 0.000 0.451 586 A N -0.358 122.450 122.820 -0.021 0.000 1.877 586 A HA -0.253 4.068 4.320 0.002 0.000 0.216 586 A C 2.103 179.681 177.584 -0.010 0.000 1.186 586 A CA 1.927 53.955 52.037 -0.016 0.000 0.620 586 A CB -0.673 18.321 19.000 -0.010 0.000 0.822 586 A HN 0.506 nan 8.150 nan 0.000 0.443 587 D N -0.581 119.815 120.400 -0.006 0.000 2.149 587 D HA -0.128 4.513 4.640 0.002 0.000 0.198 587 D C 2.005 178.305 176.300 0.001 0.000 0.990 587 D CA 1.416 55.415 54.000 -0.002 0.000 0.839 587 D CB -0.251 40.547 40.800 -0.004 0.000 0.948 587 D HN 0.442 nan 8.370 nan 0.000 0.460 588 C N -0.114 119.185 119.300 -0.002 0.000 2.475 588 C HA 0.006 4.467 4.460 0.002 0.000 0.279 588 C C 2.608 177.607 174.990 0.015 0.000 1.322 588 C CA -0.020 59.002 59.018 0.006 0.000 1.734 588 C CB -0.454 27.303 27.740 0.027 0.000 2.005 588 C HN 0.134 nan 8.230 nan 0.000 0.495 589 V N 1.080 120.973 119.914 -0.036 0.000 3.510 589 V HA -0.026 4.095 4.120 0.002 0.000 0.270 589 V C 0.894 177.066 176.094 0.130 0.000 1.201 589 V CA 0.781 63.046 62.300 -0.059 0.000 1.166 589 V CB -0.975 30.729 31.823 -0.198 0.000 0.825 589 V HN 0.538 nan 8.190 nan 0.000 0.484 590 K N 1.493 121.947 120.400 0.090 0.000 2.511 590 K HA -0.080 4.241 4.320 0.002 0.000 0.280 590 K C 1.396 178.055 176.600 0.098 0.000 1.008 590 K CA 0.130 56.461 56.287 0.073 0.000 1.050 590 K CB 0.524 33.046 32.500 0.036 0.000 0.889 590 K HN 0.482 nan 8.250 nan 0.000 0.484 591 K N 0.971 121.400 120.400 0.049 0.000 2.002 591 K HA -0.071 4.250 4.320 0.002 0.000 0.209 591 K C 0.457 177.038 176.600 -0.031 0.000 1.048 591 K CA 0.778 57.062 56.287 -0.004 0.000 0.930 591 K CB -0.289 32.185 32.500 -0.043 0.000 0.714 591 K HN 0.184 nan 8.250 nan 0.000 0.438 592 V N 3.286 123.186 119.914 -0.023 0.000 2.599 592 V HA -0.051 4.070 4.120 0.002 0.000 0.300 592 V C 1.635 177.722 176.094 -0.012 0.000 1.034 592 V CA -0.045 62.238 62.300 -0.027 0.000 1.115 592 V CB 0.971 32.780 31.823 -0.023 0.000 0.934 592 V HN 0.385 nan 8.190 nan 0.000 0.485 593 K N 3.642 124.030 120.400 -0.020 0.000 1.965 593 K HA -0.188 4.133 4.320 0.002 0.000 0.220 593 K C 1.655 178.264 176.600 0.014 0.000 1.046 593 K CA 2.166 58.450 56.287 -0.005 0.000 0.974 593 K CB -0.038 32.452 32.500 -0.016 0.000 0.738 593 K HN 0.776 nan 8.250 nan 0.000 0.444 594 E N 0.644 120.849 120.200 0.009 0.000 2.463 594 E HA -0.129 4.222 4.350 0.002 0.000 0.201 594 E C 1.331 177.939 176.600 0.013 0.000 1.045 594 E CA 0.709 57.119 56.400 0.016 0.000 0.872 594 E CB 0.099 29.805 29.700 0.011 0.000 0.797 594 E HN 0.399 nan 8.360 nan 0.000 0.538 595 E N 0.345 120.550 120.200 0.008 0.000 2.427 595 E HA -0.012 4.339 4.350 0.002 0.000 0.196 595 E C 0.124 176.727 176.600 0.006 0.000 1.028 595 E CA -0.046 56.357 56.400 0.005 0.000 0.864 595 E CB 0.326 30.026 29.700 0.001 0.000 0.813 595 E HN 0.144 nan 8.360 nan 0.000 0.514 596 R N 1.520 122.027 120.500 0.012 0.000 2.582 596 R HA 0.185 4.526 4.340 0.002 0.000 0.271 596 R C -2.316 173.971 176.300 -0.022 0.000 1.078 596 R CA -1.520 54.582 56.100 0.003 0.000 1.127 596 R CB 0.215 30.527 30.300 0.020 0.000 1.038 596 R HN -0.001 nan 8.270 nan 0.000 0.500 597 P HA 0.213 nan 4.420 nan 0.000 0.292 597 P C -0.578 176.622 177.300 -0.167 0.000 1.283 597 P CA -0.452 62.602 63.100 -0.078 0.000 0.835 597 P CB 0.815 32.477 31.700 -0.064 0.000 1.017 598 L N 2.070 123.209 121.223 -0.140 0.000 2.466 598 L HA 0.213 4.555 4.340 0.002 0.000 0.257 598 L C 1.680 178.394 176.870 -0.259 0.000 1.189 598 L CA -0.487 54.230 54.840 -0.205 0.000 0.813 598 L CB -0.042 41.970 42.059 -0.079 0.000 1.118 598 L HN 0.287 nan 8.230 nan 0.000 0.471 599 F N 0.690 120.519 119.950 -0.201 0.000 2.171 599 F HA -0.039 4.489 4.527 0.002 0.000 0.300 599 F C -0.514 175.188 175.800 -0.162 0.000 1.090 599 F CA 0.763 58.613 58.000 -0.249 0.000 1.293 599 F CB -1.562 37.192 39.000 -0.411 0.000 1.013 599 F HN 0.440 nan 8.300 nan 0.000 0.486 600 P HA -0.151 nan 4.420 nan 0.000 0.240 600 P C 0.205 177.511 177.300 0.009 0.000 1.186 600 P CA 1.300 64.407 63.100 0.012 0.000 0.755 600 P CB -0.426 31.272 31.700 -0.004 0.000 0.870 601 Q N -4.264 115.538 119.800 0.003 0.000 2.043 601 Q HA 0.135 4.477 4.340 0.002 0.000 0.219 601 Q C 1.339 177.344 176.000 0.009 0.000 0.762 601 Q CA -0.312 55.492 55.803 0.002 0.000 0.943 601 Q CB -0.355 28.377 28.738 -0.011 0.000 1.194 601 Q HN -0.054 nan 8.270 nan 0.000 0.447 602 I N 2.318 122.896 120.570 0.012 0.000 2.110 602 I HA -0.194 3.977 4.170 0.002 0.000 0.236 602 I C 2.451 178.623 176.117 0.092 0.000 1.068 602 I CA 1.554 62.880 61.300 0.043 0.000 1.333 602 I CB -1.036 36.986 38.000 0.036 0.000 1.054 602 I HN 0.478 nan 8.210 nan 0.000 0.402 603 L N -0.827 120.457 121.223 0.102 0.000 2.141 603 L HA -0.054 4.288 4.340 0.002 0.000 0.209 603 L C 2.409 179.320 176.870 0.068 0.000 1.094 603 L CA 1.395 56.288 54.840 0.088 0.000 0.763 603 L CB -0.714 41.381 42.059 0.060 0.000 0.908 603 L HN -0.001 nan 8.230 nan 0.000 0.437 604 S N -0.090 115.641 115.700 0.052 0.000 2.402 604 S HA -0.160 4.311 4.470 0.002 0.000 0.229 604 S C 2.071 176.693 174.600 0.038 0.000 1.021 604 S CA 1.500 59.724 58.200 0.040 0.000 0.974 604 S CB -0.242 62.974 63.200 0.026 0.000 0.800 604 S HN 0.658 nan 8.310 nan 0.000 0.484 605 S N 0.425 116.149 115.700 0.039 0.000 2.489 605 S HA 0.194 4.665 4.470 0.002 0.000 0.228 605 S C 1.539 176.168 174.600 0.049 0.000 0.995 605 S CA 0.201 58.422 58.200 0.035 0.000 0.934 605 S CB -0.242 62.975 63.200 0.029 0.000 0.771 605 S HN 0.450 nan 8.310 nan 0.000 0.522 606 I N 1.426 122.036 120.570 0.067 0.000 2.556 606 I HA -0.019 4.152 4.170 0.002 0.000 0.251 606 I C 2.383 178.549 176.117 0.082 0.000 1.105 606 I CA 0.947 62.292 61.300 0.075 0.000 1.436 606 I CB -0.237 37.821 38.000 0.097 0.000 1.139 606 I HN 0.435 nan 8.210 nan 0.000 0.438 607 E N 1.976 122.231 120.200 0.092 0.000 2.409 607 E HA -0.195 4.156 4.350 0.002 0.000 0.198 607 E C 2.044 178.771 176.600 0.212 0.000 1.024 607 E CA 0.968 57.445 56.400 0.128 0.000 0.861 607 E CB -0.242 29.526 29.700 0.112 0.000 0.788 607 E HN 0.562 nan 8.360 nan 0.000 0.521 608 L N -0.134 121.165 121.223 0.127 0.000 2.202 608 L HA 0.095 4.436 4.340 0.002 0.000 0.205 608 L C 2.246 179.189 176.870 0.123 0.000 1.083 608 L CA 0.753 55.642 54.840 0.083 0.000 0.790 608 L CB -0.680 41.374 42.059 -0.008 0.000 0.942 608 L HN 0.175 nan 8.230 nan 0.000 0.452 609 L N -1.428 119.849 121.223 0.090 0.000 2.395 609 L HA 0.101 4.442 4.340 0.002 0.000 0.218 609 L C 2.334 179.240 176.870 0.059 0.000 1.130 609 L CA 1.361 56.237 54.840 0.060 0.000 0.826 609 L CB -1.387 40.690 42.059 0.030 0.000 0.941 609 L HN 0.451 nan 8.230 nan 0.000 0.451 610 Q N -0.662 119.191 119.800 0.088 0.000 2.224 610 Q HA -0.193 4.148 4.340 0.002 0.000 0.203 610 Q C 1.838 177.836 176.000 -0.004 0.000 0.970 610 Q CA 1.342 57.160 55.803 0.025 0.000 0.865 610 Q CB -0.093 28.654 28.738 0.015 0.000 0.922 610 Q HN 0.712 nan 8.270 nan 0.000 0.445 611 H N -1.028 118.044 119.070 0.003 0.000 2.428 611 H HA -0.061 4.496 4.556 0.002 0.000 0.296 611 H C 2.398 177.723 175.328 -0.004 0.000 1.062 611 H CA 1.721 57.775 56.048 0.010 0.000 1.350 611 H CB 0.174 29.944 29.762 0.012 0.000 1.403 611 H HN 0.334 nan 8.280 nan 0.000 0.533 612 S N -0.089 115.669 115.700 0.097 0.000 2.362 612 S HA -0.091 4.380 4.470 0.002 0.000 0.221 612 S C 2.098 176.682 174.600 -0.025 0.000 1.032 612 S CA 0.712 58.933 58.200 0.035 0.000 0.973 612 S CB -0.592 62.621 63.200 0.021 0.000 0.849 612 S HN 0.313 nan 8.310 nan 0.000 0.465 613 L N 2.463 123.635 121.223 -0.085 0.000 2.275 613 L HA 0.114 4.455 4.340 0.002 0.000 0.215 613 L C -1.148 175.555 176.870 -0.278 0.000 1.119 613 L CA 0.588 55.321 54.840 -0.178 0.000 0.790 613 L CB -1.022 40.901 42.059 -0.226 0.000 0.919 613 L HN 0.164 nan 8.230 nan 0.000 0.443 614 P HA -0.213 nan 4.420 nan 0.000 0.219 614 P C 0.055 177.398 177.300 0.072 0.000 1.151 614 P CA 1.636 64.703 63.100 -0.055 0.000 0.850 614 P CB 0.043 31.830 31.700 0.145 0.000 0.784 615 K N 0.000 120.408 120.400 0.013 0.000 2.780 615 K HA 0.000 4.321 4.320 0.002 0.000 0.191 615 K CA 0.000 56.302 56.287 0.026 0.000 0.838 615 K CB 0.000 32.522 32.500 0.036 0.000 1.064 615 K HN 0.000 nan 8.250 nan 0.000 0.543