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_A 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 0.000 175.392 175.900 -0.847 0.000 1.272 340 Y CA 0.000 57.655 58.100 -0.741 0.000 1.940 340 Y CB 0.000 38.050 38.460 -0.682 0.000 1.050 341 Y N 1.706 121.980 120.300 -0.044 0.000 2.605 341 Y HA -0.016 4.536 4.550 0.004 0.000 0.336 341 Y C -0.300 175.551 175.900 -0.083 0.000 1.111 341 Y CA 0.115 58.221 58.100 0.009 0.000 1.422 341 Y CB -0.045 38.516 38.460 0.167 0.000 1.193 341 Y HN 0.310 nan 8.280 nan 0.000 0.526 342 W N 1.941 123.453 121.300 0.354 0.000 3.435 342 W HA 0.056 4.718 4.660 0.004 0.000 0.303 342 W C 0.437 176.904 176.519 -0.086 0.000 1.297 342 W CA -0.211 57.245 57.345 0.185 0.000 1.638 342 W CB -0.182 29.436 29.460 0.262 0.000 1.015 342 W HN 0.473 nan 8.180 nan 0.000 0.760 343 E N 1.348 121.468 120.200 -0.132 0.000 2.180 343 E HA 0.161 4.514 4.350 0.004 0.000 0.283 343 E C -0.114 176.343 176.600 -0.239 0.000 1.061 343 E CA -0.436 55.584 56.400 -0.633 0.000 0.861 343 E CB 0.376 29.801 29.700 -0.459 0.000 1.056 343 E HN 0.098 nan 8.360 nan 0.000 0.407 344 I N 4.936 125.337 120.570 -0.282 0.000 2.436 344 I HA -0.013 4.159 4.170 0.004 0.000 0.289 344 I C 0.392 176.472 176.117 -0.062 0.000 1.083 344 I CA -0.001 61.210 61.300 -0.148 0.000 1.372 344 I CB 0.608 38.346 38.000 -0.436 0.000 1.408 344 I HN 0.514 nan 8.210 nan 0.000 0.516 345 E N 5.358 125.590 120.200 0.053 0.000 2.558 345 E HA 0.113 4.465 4.350 0.004 0.000 0.255 345 E C 0.319 176.945 176.600 0.044 0.000 0.968 345 E CA -0.341 56.090 56.400 0.052 0.000 0.939 345 E CB 0.440 30.194 29.700 0.089 0.000 0.921 345 E HN 0.707 nan 8.360 nan 0.000 0.477 346 A N 3.543 126.373 122.820 0.017 0.000 2.587 346 A HA 0.094 4.417 4.320 0.004 0.000 0.233 346 A C 1.174 178.774 177.584 0.026 0.000 1.049 346 A CA 0.634 52.677 52.037 0.010 0.000 0.754 346 A CB -0.137 18.866 19.000 0.005 0.000 0.977 346 A HN 1.258 nan 8.150 nan 0.000 0.509 347 S N -0.188 115.523 115.700 0.019 0.000 2.857 347 S HA -0.255 4.218 4.470 0.004 0.000 0.268 347 S C 0.708 175.341 174.600 0.054 0.000 1.297 347 S CA 1.658 59.872 58.200 0.024 0.000 1.280 347 S CB -2.242 60.966 63.200 0.014 0.000 1.562 347 S HN 0.886 nan 8.310 nan 0.000 0.661 348 E N 1.010 121.272 120.200 0.105 0.000 2.208 348 E HA 0.093 4.446 4.350 0.004 0.000 0.193 348 E C 1.353 178.126 176.600 0.288 0.000 0.988 348 E CA 1.110 57.633 56.400 0.205 0.000 0.828 348 E CB -0.049 29.883 29.700 0.385 0.000 0.763 348 E HN 0.911 nan 8.360 nan 0.000 0.478 349 V N -0.934 119.078 119.914 0.163 0.000 3.319 349 V HA 0.303 4.426 4.120 0.004 0.000 0.303 349 V C -0.030 176.099 176.094 0.058 0.000 1.094 349 V CA -0.519 61.842 62.300 0.102 0.000 1.106 349 V CB 1.021 32.822 31.823 -0.037 0.000 1.099 349 V HN 0.052 nan 8.190 nan 0.000 0.476 350 M N 2.720 122.340 119.600 0.034 0.000 2.520 350 M HA 0.723 5.205 4.480 0.004 0.000 0.283 350 M C -2.100 174.175 176.300 -0.042 0.000 1.237 350 M CA -0.842 54.452 55.300 -0.011 0.000 0.885 350 M CB 2.322 34.919 32.600 -0.004 0.000 1.727 350 M HN 0.868 nan 8.290 nan 0.000 0.468 351 L N 0.226 121.398 121.223 -0.084 0.000 2.482 351 L HA 0.683 5.025 4.340 0.004 0.000 0.269 351 L C -0.575 176.232 176.870 -0.105 0.000 0.967 351 L CA -0.561 54.203 54.840 -0.127 0.000 0.851 351 L CB 1.462 43.343 42.059 -0.297 0.000 1.242 351 L HN 0.626 nan 8.230 nan 0.000 0.404 352 S N 1.437 117.113 115.700 -0.039 0.000 2.397 352 S HA 0.528 5.001 4.470 0.004 0.000 0.261 352 S C 0.633 175.295 174.600 0.103 0.000 1.187 352 S CA 0.387 58.584 58.200 -0.005 0.000 1.023 352 S CB 0.634 63.807 63.200 -0.045 0.000 1.103 352 S HN 0.902 nan 8.310 nan 0.000 0.474 353 T N 0.249 114.866 114.554 0.105 0.000 2.795 353 T HA 0.255 4.607 4.350 0.004 0.000 0.314 353 T C 0.391 175.245 174.700 0.255 0.000 1.069 353 T CA -0.380 61.818 62.100 0.163 0.000 1.071 353 T CB 0.131 69.053 68.868 0.090 0.000 0.988 353 T HN 0.649 nan 8.240 nan 0.000 0.543 354 R N 0.245 120.853 120.500 0.180 0.000 2.707 354 R HA 0.271 4.614 4.340 0.004 0.000 0.270 354 R C 0.510 176.780 176.300 -0.050 0.000 1.083 354 R CA -0.578 55.469 56.100 -0.089 0.000 1.182 354 R CB 0.174 30.409 30.300 -0.110 0.000 1.084 354 R HN 0.687 nan 8.270 nan 0.000 0.528 355 I N -0.014 120.479 120.570 -0.129 0.000 4.471 355 I HA 0.280 4.453 4.170 0.004 0.000 0.326 355 I C 0.997 177.108 176.117 -0.010 0.000 1.300 355 I CA 0.949 62.251 61.300 0.004 0.000 1.237 355 I CB 0.348 38.397 38.000 0.081 0.000 1.195 355 I HN 0.898 nan 8.210 nan 0.000 0.427 356 G N -0.013 108.739 108.800 -0.079 0.000 2.530 356 G HA2 0.286 4.248 3.960 0.004 0.000 0.081 356 G HA3 0.286 4.248 3.960 0.004 0.000 0.081 356 G C -0.748 174.112 174.900 -0.066 0.000 1.062 356 G CA 0.399 45.475 45.100 -0.039 0.000 1.108 356 G HN 0.100 nan 8.290 nan 0.000 0.466 357 S N -1.823 113.860 115.700 -0.029 0.000 3.003 357 S HA 0.834 5.306 4.470 0.004 0.000 0.313 357 S C 0.031 174.631 174.600 0.000 0.000 1.230 357 S CA 0.889 59.080 58.200 -0.016 0.000 0.977 357 S CB 1.022 64.223 63.200 0.002 0.000 1.340 357 S HN 2.735 nan 8.310 nan 0.000 0.608 358 G N 0.338 109.146 108.800 0.013 0.000 2.663 358 G HA2 0.263 4.226 3.960 0.004 0.000 0.686 358 G HA3 0.263 4.226 3.960 0.004 0.000 0.686 358 G C 0.051 174.940 174.900 -0.019 0.000 1.246 358 G CA 0.258 45.351 45.100 -0.011 0.000 0.795 358 G HN 1.768 nan 8.290 nan 0.000 0.627 359 S N -0.799 114.829 115.700 -0.120 0.000 3.382 359 S HA -0.254 4.219 4.470 0.004 0.000 0.293 359 S C 0.910 175.387 174.600 -0.205 0.000 1.262 359 S CA 1.824 59.856 58.200 -0.280 0.000 0.969 359 S CB -2.028 61.083 63.200 -0.149 0.000 1.136 359 S HN 2.216 nan 8.310 nan 0.000 0.635 360 F N -2.339 117.629 119.950 0.030 0.000 2.392 360 F HA -0.069 4.460 4.527 0.004 0.000 0.275 360 F C 0.953 176.785 175.800 0.053 0.000 0.713 360 F CA -0.167 57.857 58.000 0.039 0.000 1.829 360 F CB -1.365 37.662 39.000 0.045 0.000 2.166 360 F HN 0.717 nan 8.300 nan 0.000 0.344 361 G N -0.083 108.846 108.800 0.215 0.000 2.637 361 G HA2 0.582 4.544 3.960 0.004 0.000 0.112 361 G HA3 0.582 4.544 3.960 0.004 0.000 0.112 361 G C -0.958 174.005 174.900 0.104 0.000 1.181 361 G CA 0.328 45.523 45.100 0.158 0.000 1.150 361 G HN 0.066 nan 8.290 nan 0.000 0.561 362 T N -0.015 114.596 114.554 0.095 0.000 3.097 362 T HA 0.547 4.899 4.350 0.004 0.000 0.332 362 T C -1.066 173.561 174.700 -0.121 0.000 1.269 362 T CA -0.356 61.726 62.100 -0.029 0.000 1.076 362 T CB 2.043 70.912 68.868 0.001 0.000 1.209 362 T HN 0.646 nan 8.240 nan 0.000 0.474 363 V N 3.305 123.052 119.914 -0.277 0.000 2.481 363 V HA 0.604 4.727 4.120 0.004 0.000 0.286 363 V C -1.131 174.709 176.094 -0.423 0.000 1.042 363 V CA -0.549 61.640 62.300 -0.185 0.000 0.928 363 V CB 0.543 32.325 31.823 -0.068 0.000 0.986 363 V HN 0.843 nan 8.190 nan 0.000 0.462 364 Y N 1.925 122.287 120.300 0.102 0.000 2.524 364 Y HA 0.464 5.015 4.550 0.003 0.000 0.347 364 Y C 0.091 176.037 175.900 0.077 0.000 1.005 364 Y CA -1.016 57.130 58.100 0.077 0.000 1.025 364 Y CB 1.937 40.418 38.460 0.035 0.000 1.275 364 Y HN 0.455 nan 8.280 nan 0.000 0.460 365 K N 1.568 122.023 120.400 0.092 0.000 2.312 365 K HA 0.592 4.914 4.320 0.004 0.000 0.287 365 K C -0.060 176.433 176.600 -0.179 0.000 1.062 365 K CA -0.034 56.042 56.287 -0.350 0.000 0.934 365 K CB 0.346 32.363 32.500 -0.804 0.000 1.027 365 K HN 0.943 nan 8.250 nan 0.000 0.478 366 G N 3.046 111.756 108.800 -0.150 0.000 3.211 366 G HA2 0.465 4.428 3.960 0.004 0.000 0.262 366 G HA3 0.465 4.428 3.960 0.004 0.000 0.262 366 G C -1.331 173.531 174.900 -0.063 0.000 1.352 366 G CA -0.594 44.467 45.100 -0.065 0.000 1.004 366 G HN 0.496 nan 8.290 nan 0.000 0.559 367 K N -0.834 119.574 120.400 0.014 0.000 2.482 367 K HA 0.421 4.744 4.320 0.004 0.000 0.251 367 K C -2.335 174.374 176.600 0.181 0.000 0.936 367 K CA -0.532 55.784 56.287 0.049 0.000 0.791 367 K CB 2.903 35.397 32.500 -0.009 0.000 1.213 367 K HN 0.493 nan 8.250 nan 0.000 0.428 368 W N 3.399 124.672 121.300 -0.045 0.000 3.164 368 W HA 0.161 4.823 4.660 0.003 0.000 0.311 368 W C -0.779 175.751 176.519 0.017 0.000 1.080 368 W CA -0.048 57.259 57.345 -0.064 0.000 1.231 368 W CB -0.049 29.418 29.460 0.012 0.000 1.060 368 W HN 0.967 nan 8.180 nan 0.000 0.358 369 H N 2.376 121.233 119.070 -0.356 0.000 2.884 369 H HA -0.028 4.531 4.556 0.005 0.000 0.289 369 H C 0.800 176.064 175.328 -0.106 0.000 1.142 369 H CA 2.416 58.278 56.048 -0.309 0.000 1.158 369 H CB -1.195 28.268 29.762 -0.499 0.000 1.325 369 H HN 1.147 nan 8.280 nan 0.000 0.366 370 G N -1.413 107.407 108.800 0.032 0.000 2.347 370 G HA2 0.059 4.022 3.960 0.004 0.000 0.341 370 G HA3 0.059 4.022 3.960 0.004 0.000 0.341 370 G C -1.613 173.335 174.900 0.080 0.000 1.287 370 G CA -0.588 44.546 45.100 0.057 0.000 0.984 370 G HN 0.128 nan 8.290 nan 0.000 0.526 371 D N 0.327 120.760 120.400 0.055 0.000 2.455 371 D HA 0.425 5.068 4.640 0.004 0.000 0.241 371 D C 0.710 177.097 176.300 0.144 0.000 1.138 371 D CA 1.127 55.127 54.000 -0.001 0.000 0.877 371 D CB 1.406 42.148 40.800 -0.096 0.000 1.187 371 D HN 1.283 nan 8.370 nan 0.000 0.451 372 V N -1.333 118.653 119.914 0.121 0.000 2.932 372 V HA 0.730 4.853 4.120 0.004 0.000 0.307 372 V C -0.466 175.790 176.094 0.270 0.000 1.147 372 V CA -1.353 61.090 62.300 0.237 0.000 0.951 372 V CB 1.518 33.475 31.823 0.224 0.000 1.031 372 V HN 0.540 nan 8.190 nan 0.000 0.426 373 A N 3.127 126.165 122.820 0.363 0.000 2.362 373 A HA 0.790 5.113 4.320 0.004 0.000 0.276 373 A C -0.295 177.405 177.584 0.194 0.000 1.153 373 A CA -0.423 51.824 52.037 0.349 0.000 0.813 373 A CB 0.742 19.855 19.000 0.187 0.000 1.081 373 A HN 1.414 nan 8.150 nan 0.000 0.507 374 V N 3.772 123.809 119.914 0.205 0.000 2.487 374 V HA 0.362 4.485 4.120 0.004 0.000 0.298 374 V C 0.065 176.295 176.094 0.226 0.000 1.028 374 V CA -0.727 61.685 62.300 0.187 0.000 0.860 374 V CB 1.787 33.712 31.823 0.170 0.000 0.991 374 V HN 0.886 nan 8.190 nan 0.000 0.427 375 K N 5.336 125.852 120.400 0.193 0.000 2.316 375 K HA 0.592 4.915 4.320 0.004 0.000 0.267 375 K C -1.099 175.642 176.600 0.234 0.000 1.025 375 K CA -0.380 56.026 56.287 0.199 0.000 0.896 375 K CB 1.321 33.912 32.500 0.152 0.000 1.124 375 K HN 0.647 nan 8.250 nan 0.000 0.451 376 I N 3.864 124.595 120.570 0.269 0.000 2.822 376 I HA 0.118 4.291 4.170 0.004 0.000 0.312 376 I C 1.153 177.380 176.117 0.183 0.000 1.011 376 I CA -0.605 60.825 61.300 0.217 0.000 1.105 376 I CB 1.609 39.720 38.000 0.185 0.000 1.291 376 I HN 0.651 nan 8.210 nan 0.000 0.474 377 L N 2.521 123.809 121.223 0.108 0.000 2.162 377 L HA -0.032 4.311 4.340 0.004 0.000 0.205 377 L C 1.748 178.654 176.870 0.060 0.000 1.086 377 L CA 1.096 55.972 54.840 0.061 0.000 0.778 377 L CB -0.168 41.866 42.059 -0.042 0.000 0.928 377 L HN 0.811 nan 8.230 nan 0.000 0.446 378 K N -1.186 119.250 120.400 0.060 0.000 3.571 378 K HA -0.214 4.108 4.320 0.004 0.000 0.275 378 K C 0.193 176.805 176.600 0.020 0.000 1.034 378 K CA 1.047 57.369 56.287 0.058 0.000 1.116 378 K CB -1.232 31.329 32.500 0.102 0.000 1.386 378 K HN 0.213 nan 8.250 nan 0.000 0.466 379 V N 1.937 121.849 119.914 -0.003 0.000 2.614 379 V HA -0.003 4.120 4.120 0.004 0.000 0.291 379 V C 1.768 177.840 176.094 -0.036 0.000 1.049 379 V CA 0.273 62.559 62.300 -0.023 0.000 1.038 379 V CB 1.638 33.435 31.823 -0.044 0.000 0.980 379 V HN 0.144 nan 8.190 nan 0.000 0.481 380 V N 2.501 122.401 119.914 -0.024 0.000 2.379 380 V HA -0.045 4.078 4.120 0.004 0.000 0.245 380 V C 0.764 176.842 176.094 -0.025 0.000 1.044 380 V CA 1.561 63.849 62.300 -0.021 0.000 1.036 380 V CB -0.416 31.402 31.823 -0.009 0.000 0.664 380 V HN 1.087 nan 8.190 nan 0.000 0.453 381 D N 0.566 120.952 120.400 -0.023 0.000 2.425 381 D HA 0.374 5.017 4.640 0.004 0.000 0.240 381 D C -3.045 173.235 176.300 -0.034 0.000 1.080 381 D CA -1.947 52.047 54.000 -0.010 0.000 0.836 381 D CB 1.680 42.487 40.800 0.012 0.000 1.125 381 D HN 0.182 nan 8.370 nan 0.000 0.525 382 P HA 0.196 nan 4.420 nan 0.000 0.280 382 P C -0.181 177.101 177.300 -0.030 0.000 1.244 382 P CA -0.248 62.713 63.100 -0.231 0.000 0.784 382 P CB 0.807 32.088 31.700 -0.699 0.000 0.913 383 T N 5.555 120.071 114.554 -0.062 0.000 2.884 383 T HA 0.142 4.494 4.350 0.004 0.000 0.298 383 T C -1.227 173.623 174.700 0.250 0.000 0.998 383 T CA -0.868 61.272 62.100 0.065 0.000 1.124 383 T CB 0.392 69.247 68.868 -0.022 0.000 0.931 383 T HN 0.350 nan 8.240 nan 0.000 0.531 384 P HA -0.121 nan 4.420 nan 0.000 0.219 384 P C 1.136 178.530 177.300 0.156 0.000 1.146 384 P CA 0.991 64.229 63.100 0.230 0.000 0.808 384 P CB 0.401 32.146 31.700 0.075 0.000 0.779 385 E N -0.156 120.091 120.200 0.080 0.000 2.170 385 E HA -0.121 4.231 4.350 0.004 0.000 0.191 385 E C 2.078 178.677 176.600 -0.002 0.000 0.981 385 E CA 0.534 56.950 56.400 0.027 0.000 0.830 385 E CB 0.044 29.733 29.700 -0.017 0.000 0.775 385 E HN 0.284 nan 8.360 nan 0.000 0.470 386 Q N -0.496 119.283 119.800 -0.035 0.000 2.083 386 Q HA -0.094 4.248 4.340 0.004 0.000 0.198 386 Q C 1.879 177.885 176.000 0.009 0.000 0.969 386 Q CA 1.043 56.784 55.803 -0.104 0.000 0.838 386 Q CB -0.097 28.527 28.738 -0.190 0.000 0.900 386 Q HN 0.256 nan 8.270 nan 0.000 0.436 387 F N 0.957 120.902 119.950 -0.008 0.000 2.115 387 F HA -0.314 4.216 4.527 0.005 0.000 0.300 387 F C 2.570 178.417 175.800 0.078 0.000 1.092 387 F CA 1.538 59.550 58.000 0.019 0.000 1.245 387 F CB 0.092 39.084 39.000 -0.012 0.000 0.995 387 F HN 0.116 nan 8.300 nan 0.000 0.481 388 Q N -0.008 119.941 119.800 0.247 0.000 2.245 388 Q HA 0.051 4.393 4.340 0.004 0.000 0.201 388 Q C 1.972 178.051 176.000 0.132 0.000 0.955 388 Q CA 1.180 57.078 55.803 0.157 0.000 0.870 388 Q CB -0.277 28.520 28.738 0.098 0.000 0.945 388 Q HN 0.323 nan 8.270 nan 0.000 0.461 389 A N -0.628 122.271 122.820 0.132 0.000 1.929 389 A HA -0.089 4.234 4.320 0.004 0.000 0.216 389 A C 1.889 179.591 177.584 0.197 0.000 1.176 389 A CA 1.013 53.147 52.037 0.161 0.000 0.628 389 A CB -0.763 18.307 19.000 0.116 0.000 0.816 389 A HN 0.517 nan 8.150 nan 0.000 0.444 390 F N 0.246 120.221 119.950 0.042 0.000 2.084 390 F HA -0.079 4.451 4.527 0.004 0.000 0.296 390 F C 2.377 178.158 175.800 -0.033 0.000 1.111 390 F CA 1.891 59.898 58.000 0.012 0.000 1.224 390 F CB -0.177 38.803 39.000 -0.034 0.000 0.991 390 F HN 0.084 nan 8.300 nan 0.000 0.471 391 R N 0.231 120.830 120.500 0.166 0.000 2.115 391 R HA -0.132 4.210 4.340 0.004 0.000 0.230 391 R C 2.000 178.234 176.300 -0.110 0.000 1.111 391 R CA 1.313 57.422 56.100 0.015 0.000 0.976 391 R CB -0.310 30.066 30.300 0.127 0.000 0.870 391 R HN 0.324 nan 8.270 nan 0.000 0.445 392 N N 0.414 119.079 118.700 -0.059 0.000 2.270 392 N HA -0.169 4.573 4.740 0.004 0.000 0.181 392 N C 1.593 177.011 175.510 -0.153 0.000 1.016 392 N CA 1.077 54.078 53.050 -0.083 0.000 0.870 392 N CB 0.028 38.500 38.487 -0.025 0.000 0.979 392 N HN 0.281 nan 8.380 nan 0.000 0.431 393 E N 1.061 121.156 120.200 -0.176 0.000 2.051 393 E HA -0.089 4.263 4.350 0.004 0.000 0.192 393 E C 1.758 178.111 176.600 -0.410 0.000 0.991 393 E CA 1.110 57.369 56.400 -0.235 0.000 0.799 393 E CB -0.204 29.375 29.700 -0.202 0.000 0.748 393 E HN 0.002 nan 8.360 nan 0.000 0.449 394 V N 0.948 120.546 119.914 -0.527 0.000 2.548 394 V HA -0.151 3.972 4.120 0.004 0.000 0.249 394 V C 2.420 178.198 176.094 -0.526 0.000 1.055 394 V CA 1.557 63.460 62.300 -0.661 0.000 1.065 394 V CB -0.853 30.546 31.823 -0.707 0.000 0.681 394 V HN 0.493 nan 8.190 nan 0.000 0.462 395 A N -0.130 122.483 122.820 -0.345 0.000 1.972 395 A HA -0.130 4.193 4.320 0.004 0.000 0.219 395 A C 2.376 179.793 177.584 -0.279 0.000 1.169 395 A CA 1.941 53.836 52.037 -0.237 0.000 0.635 395 A CB -0.511 18.399 19.000 -0.151 0.000 0.810 395 A HN 0.346 nan 8.150 nan 0.000 0.446 396 V N -0.143 119.562 119.914 -0.348 0.000 2.323 396 V HA -0.207 3.915 4.120 0.004 0.000 0.244 396 V C 2.509 178.246 176.094 -0.594 0.000 1.041 396 V CA 1.820 63.869 62.300 -0.417 0.000 1.025 396 V CB -0.731 30.849 31.823 -0.405 0.000 0.656 396 V HN 0.564 nan 8.190 nan 0.000 0.451 397 L N -0.499 120.282 121.223 -0.738 0.000 2.131 397 L HA -0.148 4.194 4.340 0.004 0.000 0.210 397 L C 2.612 179.131 176.870 -0.584 0.000 1.092 397 L CA 1.400 55.740 54.840 -0.834 0.000 0.759 397 L CB -0.550 40.817 42.059 -1.153 0.000 0.903 397 L HN 0.198 nan 8.230 nan 0.000 0.435 398 R N -0.081 120.121 120.500 -0.497 0.000 2.341 398 R HA -0.094 4.249 4.340 0.004 0.000 0.213 398 R C 1.113 177.378 176.300 -0.058 0.000 1.082 398 R CA 0.656 56.670 56.100 -0.142 0.000 1.017 398 R CB 0.125 30.402 30.300 -0.039 0.000 0.860 398 R HN 0.178 nan 8.270 nan 0.000 0.473 399 K N -0.317 120.001 120.400 -0.138 0.000 2.387 399 K HA 0.067 4.389 4.320 0.004 0.000 0.203 399 K C 0.096 176.688 176.600 -0.015 0.000 1.030 399 K CA 0.342 56.584 56.287 -0.074 0.000 1.099 399 K CB 1.475 33.904 32.500 -0.119 0.000 0.863 399 K HN 0.060 nan 8.250 nan 0.000 0.529 400 T N -0.980 113.567 114.554 -0.013 0.000 3.331 400 T HA 0.402 4.755 4.350 0.004 0.000 0.381 400 T C -0.011 174.781 174.700 0.152 0.000 1.656 400 T CA -0.705 61.491 62.100 0.161 0.000 1.453 400 T CB 0.282 69.166 68.868 0.026 0.000 1.066 400 T HN -0.121 nan 8.240 nan 0.000 0.655 401 R N 3.018 123.614 120.500 0.160 0.000 2.593 401 R HA 0.326 4.669 4.340 0.004 0.000 0.282 401 R C -0.370 175.903 176.300 -0.045 0.000 1.300 401 R CA -0.459 55.671 56.100 0.050 0.000 1.221 401 R CB 0.046 30.366 30.300 0.034 0.000 1.157 401 R HN 0.582 nan 8.270 nan 0.000 0.555 402 H N 1.100 120.067 119.070 -0.173 0.000 2.930 402 H HA 0.074 4.632 4.556 0.004 0.000 0.371 402 H C 0.141 175.377 175.328 -0.153 0.000 1.169 402 H CA -0.522 55.333 56.048 -0.322 0.000 1.157 402 H CB 2.298 31.657 29.762 -0.672 0.000 1.789 402 H HN 0.178 nan 8.280 nan 0.000 0.547 403 V N 3.720 123.589 119.914 -0.075 0.000 3.141 403 V HA -0.090 4.032 4.120 0.004 0.000 0.265 403 V C 0.460 176.663 176.094 0.181 0.000 1.126 403 V CA 2.029 64.353 62.300 0.040 0.000 1.141 403 V CB -0.481 31.298 31.823 -0.073 0.000 0.743 403 V HN 0.644 nan 8.190 nan 0.000 0.492 404 N N -0.595 118.323 118.700 0.363 0.000 2.171 404 N HA 0.273 5.016 4.740 0.004 0.000 0.212 404 N C -0.460 175.079 175.510 0.048 0.000 1.184 404 N CA -0.296 52.824 53.050 0.116 0.000 0.888 404 N CB 0.770 39.259 38.487 0.004 0.000 1.038 404 N HN 0.242 nan 8.380 nan 0.000 0.517 405 I N 1.553 122.184 120.570 0.102 0.000 2.377 405 I HA 0.210 4.382 4.170 0.004 0.000 0.293 405 I C 0.049 176.261 176.117 0.158 0.000 0.987 405 I CA -1.141 60.251 61.300 0.154 0.000 1.185 405 I CB 1.136 39.270 38.000 0.222 0.000 1.341 405 I HN -0.010 nan 8.210 nan 0.000 0.455 406 L N 6.608 127.939 121.223 0.180 0.000 2.745 406 L HA -0.052 4.290 4.340 0.004 0.000 0.273 406 L C 0.437 177.387 176.870 0.134 0.000 1.156 406 L CA 0.567 55.494 54.840 0.144 0.000 0.982 406 L CB -0.464 41.691 42.059 0.160 0.000 1.295 406 L HN 0.483 nan 8.230 nan 0.000 0.483 407 L N 6.614 127.887 121.223 0.083 0.000 2.774 407 L HA -0.043 4.300 4.340 0.004 0.000 0.279 407 L C -0.037 176.853 176.870 0.033 0.000 1.137 407 L CA -0.005 54.862 54.840 0.045 0.000 1.021 407 L CB -0.422 41.647 42.059 0.015 0.000 1.366 407 L HN 0.577 nan 8.230 nan 0.000 0.471 408 F N 5.571 125.456 119.950 -0.109 0.000 2.578 408 F HA 0.037 4.566 4.527 0.004 0.000 0.381 408 F C 0.727 176.370 175.800 -0.263 0.000 1.069 408 F CA 0.266 58.166 58.000 -0.166 0.000 1.231 408 F CB 0.609 39.475 39.000 -0.223 0.000 1.086 408 F HN 0.557 nan 8.300 nan 0.000 0.564 409 M N 4.130 123.244 119.600 -0.810 0.000 2.730 409 M HA 0.358 4.840 4.480 0.004 0.000 0.258 409 M C 0.813 176.579 176.300 -0.890 0.000 1.279 409 M CA 0.640 55.509 55.300 -0.718 0.000 1.183 409 M CB 0.564 33.056 32.600 -0.180 0.000 1.291 409 M HN 0.794 nan 8.290 nan 0.000 0.518 410 G N -0.533 107.744 108.800 -0.871 0.000 2.349 410 G HA2 0.415 4.378 3.960 0.004 0.000 0.294 410 G HA3 0.415 4.378 3.960 0.004 0.000 0.294 410 G C -2.275 172.722 174.900 0.161 0.000 1.380 410 G CA -0.774 44.125 45.100 -0.334 0.000 0.811 410 G HN 0.248 nan 8.290 nan 0.000 0.519 411 Y N -1.948 118.452 120.300 0.166 0.000 2.669 411 Y HA 0.902 5.454 4.550 0.004 0.000 0.335 411 Y C -0.588 175.414 175.900 0.170 0.000 1.116 411 Y CA -1.767 56.476 58.100 0.239 0.000 1.081 411 Y CB 2.288 40.963 38.460 0.358 0.000 1.297 411 Y HN 0.714 nan 8.280 nan 0.000 0.484 412 M N 2.438 122.245 119.600 0.344 0.000 2.234 412 M HA 0.210 4.693 4.480 0.004 0.000 0.267 412 M C -0.579 175.844 176.300 0.205 0.000 1.022 412 M CA -0.078 55.295 55.300 0.121 0.000 0.993 412 M CB 2.096 34.703 32.600 0.012 0.000 1.836 412 M HN 1.040 nan 8.290 nan 0.000 0.479 413 T N 0.421 115.081 114.554 0.177 0.000 2.976 413 T HA 0.236 4.588 4.350 0.004 0.000 0.257 413 T C 0.521 175.219 174.700 -0.004 0.000 1.051 413 T CA 0.363 62.490 62.100 0.045 0.000 1.141 413 T CB -0.030 68.921 68.868 0.138 0.000 0.881 413 T HN 0.590 nan 8.240 nan 0.000 0.461 414 K N 2.148 122.560 120.400 0.020 0.000 2.401 414 K HA 0.202 4.525 4.320 0.004 0.000 0.278 414 K C -0.564 176.029 176.600 -0.011 0.000 1.018 414 K CA 0.124 56.414 56.287 0.005 0.000 0.981 414 K CB 0.115 32.620 32.500 0.008 0.000 0.933 414 K HN 0.163 nan 8.250 nan 0.000 0.477 415 D N 2.818 123.208 120.400 -0.017 0.000 3.133 415 D HA -0.174 4.469 4.640 0.004 0.000 0.239 415 D C -1.317 174.962 176.300 -0.036 0.000 1.136 415 D CA 0.949 54.935 54.000 -0.024 0.000 0.898 415 D CB -1.011 39.776 40.800 -0.020 0.000 0.959 415 D HN 0.823 nan 8.370 nan 0.000 0.415 416 N N -1.089 117.580 118.700 -0.052 0.000 4.753 416 N HA -0.206 4.536 4.740 0.004 0.000 0.349 416 N C -0.597 174.847 175.510 -0.109 0.000 1.769 416 N CA 0.426 53.432 53.050 -0.074 0.000 2.863 416 N CB -0.313 38.150 38.487 -0.041 0.000 0.423 416 N HN 0.366 nan 8.380 nan 0.000 0.781 417 L N 0.646 121.754 121.223 -0.192 0.000 2.319 417 L HA 0.626 4.969 4.340 0.004 0.000 0.280 417 L C 0.780 177.658 176.870 0.014 0.000 1.099 417 L CA -0.147 54.494 54.840 -0.331 0.000 0.828 417 L CB 0.536 42.159 42.059 -0.726 0.000 1.150 417 L HN 0.761 nan 8.230 nan 0.000 0.442 418 A N 5.320 128.287 122.820 0.246 0.000 2.539 418 A HA 0.887 5.209 4.320 0.004 0.000 0.296 418 A C -1.071 176.801 177.584 0.480 0.000 1.073 418 A CA -0.475 51.762 52.037 0.334 0.000 0.700 418 A CB 1.545 20.642 19.000 0.161 0.000 1.296 418 A HN 0.592 nan 8.150 nan 0.000 0.405 419 I N 1.077 121.835 120.570 0.314 0.000 2.569 419 I HA 0.456 4.628 4.170 0.004 0.000 0.290 419 I C -0.969 175.254 176.117 0.177 0.000 1.088 419 I CA -0.810 60.642 61.300 0.254 0.000 1.047 419 I CB 2.292 40.381 38.000 0.149 0.000 1.237 419 I HN 0.353 nan 8.210 nan 0.000 0.421 420 V N 4.400 124.392 119.914 0.131 0.000 2.513 420 V HA 0.709 4.832 4.120 0.004 0.000 0.299 420 V C -0.078 176.044 176.094 0.047 0.000 1.035 420 V CA -0.327 61.994 62.300 0.036 0.000 0.889 420 V CB 1.884 33.622 31.823 -0.142 0.000 0.988 420 V HN 0.821 nan 8.190 nan 0.000 0.440 421 T N 2.766 117.365 114.554 0.075 0.000 2.843 421 T HA 0.423 4.776 4.350 0.004 0.000 0.302 421 T C -0.891 173.861 174.700 0.086 0.000 1.232 421 T CA -0.696 61.444 62.100 0.067 0.000 1.009 421 T CB 1.933 70.862 68.868 0.102 0.000 1.254 421 T HN 0.881 nan 8.240 nan 0.000 0.504 422 Q N 2.193 122.033 119.800 0.066 0.000 2.304 422 Q HA 0.081 4.423 4.340 0.004 0.000 0.301 422 Q C -0.254 175.796 176.000 0.083 0.000 1.063 422 Q CA -0.274 55.584 55.803 0.090 0.000 0.947 422 Q CB 0.624 29.395 28.738 0.055 0.000 1.201 422 Q HN 0.652 nan 8.270 nan 0.000 0.389 423 W N 3.749 125.021 121.300 -0.047 0.000 2.261 423 W HA 0.394 5.057 4.660 0.005 0.000 0.323 423 W C -1.494 174.913 176.519 -0.187 0.000 1.243 423 W CA -1.066 56.224 57.345 -0.091 0.000 1.210 423 W CB 1.226 30.669 29.460 -0.029 0.000 1.149 423 W HN 0.713 nan 8.180 nan 0.000 0.562 424 C N 5.581 124.229 119.300 -1.086 0.000 2.386 424 C HA 0.154 4.617 4.460 0.004 0.000 0.318 424 C C 0.153 174.595 174.990 -0.912 0.000 1.128 424 C CA -0.800 57.628 59.018 -0.982 0.000 1.438 424 C CB 0.050 27.313 27.740 -0.794 0.000 1.987 424 C HN 0.635 nan 8.230 nan 0.000 0.426 425 E N 1.787 121.765 120.200 -0.370 0.000 2.414 425 E HA 0.441 4.793 4.350 0.004 0.000 0.263 425 E C 0.738 177.342 176.600 0.007 0.000 1.000 425 E CA 1.968 58.370 56.400 0.002 0.000 0.914 425 E CB 0.295 30.134 29.700 0.233 0.000 0.948 425 E HN 1.212 nan 8.360 nan 0.000 0.444 426 G N 2.404 111.239 108.800 0.059 0.000 2.663 426 G HA2 -0.078 3.884 3.960 0.004 0.000 0.686 426 G HA3 -0.078 3.884 3.960 0.004 0.000 0.686 426 G C -0.460 174.501 174.900 0.101 0.000 1.246 426 G CA -0.387 44.804 45.100 0.151 0.000 0.795 426 G HN 0.583 nan 8.290 nan 0.000 0.627 427 S N -0.841 115.045 115.700 0.311 0.000 2.758 427 S HA 0.817 5.290 4.470 0.004 0.000 0.292 427 S C 0.837 175.603 174.600 0.276 0.000 1.131 427 S CA 0.188 58.547 58.200 0.264 0.000 0.997 427 S CB 1.614 64.986 63.200 0.287 0.000 1.111 427 S HN 1.689 nan 8.310 nan 0.000 0.552 428 S N 0.099 115.986 115.700 0.312 0.000 2.579 428 S HA 0.099 4.572 4.470 0.004 0.000 0.275 428 S C 1.178 175.874 174.600 0.161 0.000 1.345 428 S CA -0.566 57.748 58.200 0.191 0.000 1.031 428 S CB 0.090 63.356 63.200 0.111 0.000 0.892 428 S HN 0.574 nan 8.310 nan 0.000 0.529 429 L N 5.186 126.418 121.223 0.016 0.000 2.012 429 L HA -0.052 4.290 4.340 0.004 0.000 0.210 429 L C 1.976 178.959 176.870 0.188 0.000 1.073 429 L CA 2.225 57.092 54.840 0.046 0.000 0.748 429 L CB -1.221 40.805 42.059 -0.055 0.000 0.891 429 L HN 0.952 nan 8.230 nan 0.000 0.431 430 Y N 0.410 120.763 120.300 0.089 0.000 2.132 430 Y HA -0.399 4.154 4.550 0.004 0.000 0.280 430 Y C 2.660 178.715 175.900 0.258 0.000 1.193 430 Y CA 2.608 60.848 58.100 0.233 0.000 1.157 430 Y CB -0.205 38.319 38.460 0.108 0.000 0.966 430 Y HN 0.280 nan 8.280 nan 0.000 0.511 431 K N -1.112 119.440 120.400 0.255 0.000 1.973 431 K HA -0.212 4.111 4.320 0.004 0.000 0.210 431 K C 2.139 178.797 176.600 0.096 0.000 1.045 431 K CA 1.542 57.918 56.287 0.147 0.000 0.937 431 K CB -0.583 32.036 32.500 0.199 0.000 0.721 431 K HN 0.464 nan 8.250 nan 0.000 0.438 432 H N -0.098 119.024 119.070 0.086 0.000 2.400 432 H HA -0.196 4.362 4.556 0.004 0.000 0.295 432 H C 2.072 177.435 175.328 0.059 0.000 1.118 432 H CA 1.802 57.924 56.048 0.123 0.000 1.256 432 H CB 0.167 30.107 29.762 0.296 0.000 1.365 432 H HN 0.144 nan 8.280 nan 0.000 0.502 433 L N -0.756 120.511 121.223 0.073 0.000 2.200 433 L HA -0.031 4.311 4.340 0.004 0.000 0.200 433 L C 2.121 178.751 176.870 -0.399 0.000 1.072 433 L CA 1.266 55.990 54.840 -0.193 0.000 0.787 433 L CB -0.052 41.771 42.059 -0.394 0.000 0.957 433 L HN 0.276 nan 8.230 nan 0.000 0.459 434 H N -2.511 116.476 119.070 -0.137 0.000 2.750 434 H HA 0.305 4.863 4.556 0.004 0.000 0.263 434 H C 1.700 176.914 175.328 -0.190 0.000 0.964 434 H CA 0.857 56.782 56.048 -0.206 0.000 1.205 434 H CB 0.881 30.415 29.762 -0.380 0.000 1.454 434 H HN 0.156 nan 8.280 nan 0.000 0.503 435 V N 0.194 120.058 119.914 -0.082 0.000 2.908 435 V HA -0.015 4.107 4.120 0.004 0.000 0.240 435 V C 1.720 177.793 176.094 -0.036 0.000 1.117 435 V CA 0.941 63.216 62.300 -0.042 0.000 1.133 435 V CB 0.270 32.088 31.823 -0.009 0.000 0.857 435 V HN 0.174 nan 8.190 nan 0.000 0.478 436 Q N -0.531 119.235 119.800 -0.057 0.000 2.350 436 Q HA 0.183 4.526 4.340 0.004 0.000 0.225 436 Q C -0.299 175.644 176.000 -0.094 0.000 0.878 436 Q CA -0.028 55.725 55.803 -0.084 0.000 0.935 436 Q CB 0.648 29.301 28.738 -0.143 0.000 1.099 436 Q HN 0.597 nan 8.270 nan 0.000 0.527 437 E N 1.410 121.561 120.200 -0.082 0.000 2.230 437 E HA -0.155 4.197 4.350 0.004 0.000 0.206 437 E C -0.967 175.556 176.600 -0.128 0.000 1.309 437 E CA 0.500 56.851 56.400 -0.082 0.000 0.697 437 E CB -1.755 27.911 29.700 -0.057 0.000 1.146 437 E HN 0.357 nan 8.360 nan 0.000 0.363 438 T N -0.308 114.133 114.554 -0.187 0.000 2.851 438 T HA 0.197 4.549 4.350 0.004 0.000 0.298 438 T C 0.504 174.911 174.700 -0.489 0.000 0.977 438 T CA -0.757 61.095 62.100 -0.413 0.000 1.126 438 T CB 1.192 69.662 68.868 -0.665 0.000 0.916 438 T HN 0.026 nan 8.240 nan 0.000 0.529 439 K N 3.335 123.493 120.400 -0.404 0.000 2.307 439 K HA 0.173 4.495 4.320 0.004 0.000 0.240 439 K C -0.645 175.809 176.600 -0.243 0.000 1.214 439 K CA -0.083 56.055 56.287 -0.249 0.000 1.149 439 K CB -0.517 31.880 32.500 -0.172 0.000 1.668 439 K HN 0.605 nan 8.250 nan 0.000 0.314 440 F N 1.567 121.513 119.950 -0.006 0.000 2.504 440 F HA 0.017 4.547 4.527 0.004 0.000 0.369 440 F C 1.225 177.020 175.800 -0.008 0.000 1.082 440 F CA -0.302 57.700 58.000 0.004 0.000 1.216 440 F CB 0.499 39.508 39.000 0.015 0.000 1.108 440 F HN 0.239 nan 8.300 nan 0.000 0.554 441 Q N 2.386 122.296 119.800 0.182 0.000 2.394 441 Q HA 0.098 4.440 4.340 0.004 0.000 0.248 441 Q C 1.117 177.208 176.000 0.151 0.000 0.992 441 Q CA -0.554 55.320 55.803 0.118 0.000 0.888 441 Q CB 0.717 29.518 28.738 0.105 0.000 1.257 441 Q HN 0.685 nan 8.270 nan 0.000 0.462 442 M N 1.186 120.854 119.600 0.114 0.000 2.159 442 M HA -0.115 4.368 4.480 0.004 0.000 0.263 442 M C 1.157 177.527 176.300 0.117 0.000 1.063 442 M CA 1.421 56.777 55.300 0.093 0.000 1.110 442 M CB -0.322 32.307 32.600 0.049 0.000 1.374 442 M HN 0.798 nan 8.290 nan 0.000 0.411 443 F N 0.639 120.600 119.950 0.019 0.000 2.082 443 F HA -0.368 4.162 4.527 0.004 0.000 0.298 443 F C 2.160 177.972 175.800 0.020 0.000 1.091 443 F CA 2.641 60.652 58.000 0.019 0.000 1.230 443 F CB -0.329 38.683 39.000 0.020 0.000 0.983 443 F HN 0.508 nan 8.300 nan 0.000 0.485 444 Q N -1.965 118.001 119.800 0.276 0.000 2.214 444 Q HA 0.158 4.500 4.340 0.004 0.000 0.229 444 Q C 1.410 177.446 176.000 0.061 0.000 0.835 444 Q CA 0.226 56.127 55.803 0.163 0.000 0.953 444 Q CB -0.606 28.225 28.738 0.155 0.000 1.131 444 Q HN 0.353 nan 8.270 nan 0.000 0.501 445 L N 0.917 122.182 121.223 0.070 0.000 2.083 445 L HA 0.033 4.375 4.340 0.004 0.000 0.209 445 L C 1.748 178.606 176.870 -0.019 0.000 1.083 445 L CA 1.740 56.587 54.840 0.011 0.000 0.752 445 L CB -0.186 41.913 42.059 0.066 0.000 0.899 445 L HN 0.386 nan 8.230 nan 0.000 0.433 446 I N -1.254 119.318 120.570 0.003 0.000 2.617 446 I HA -0.154 4.019 4.170 0.004 0.000 0.256 446 I C 1.912 178.030 176.117 0.002 0.000 1.167 446 I CA 0.968 62.265 61.300 -0.005 0.000 1.469 446 I CB -0.448 37.543 38.000 -0.015 0.000 1.098 446 I HN 0.196 nan 8.210 nan 0.000 0.436 447 D N 1.392 121.799 120.400 0.012 0.000 2.264 447 D HA -0.097 4.546 4.640 0.004 0.000 0.208 447 D C 2.087 178.379 176.300 -0.013 0.000 0.966 447 D CA 1.093 55.104 54.000 0.018 0.000 0.864 447 D CB 0.054 40.884 40.800 0.051 0.000 0.933 447 D HN 0.305 nan 8.370 nan 0.000 0.499 448 I N 0.081 120.617 120.570 -0.057 0.000 2.286 448 I HA -0.144 4.029 4.170 0.004 0.000 0.245 448 I C 2.425 178.515 176.117 -0.045 0.000 1.104 448 I CA 0.943 62.183 61.300 -0.100 0.000 1.397 448 I CB -0.238 37.633 38.000 -0.215 0.000 1.072 448 I HN -0.011 nan 8.210 nan 0.000 0.417 449 A N 0.711 123.518 122.820 -0.021 0.000 1.930 449 A HA -0.207 4.116 4.320 0.004 0.000 0.217 449 A C 2.473 180.127 177.584 0.117 0.000 1.175 449 A CA 1.393 53.453 52.037 0.039 0.000 0.627 449 A CB -0.593 18.416 19.000 0.015 0.000 0.815 449 A HN 0.319 nan 8.150 nan 0.000 0.443 450 R N -0.354 120.187 120.500 0.067 0.000 2.081 450 R HA -0.160 4.182 4.340 0.004 0.000 0.235 450 R C 2.257 178.587 176.300 0.049 0.000 1.131 450 R CA 1.833 57.972 56.100 0.066 0.000 0.960 450 R CB -0.304 30.023 30.300 0.045 0.000 0.856 450 R HN 0.702 nan 8.270 nan 0.000 0.436 451 Q N -0.894 118.925 119.800 0.032 0.000 2.079 451 Q HA -0.118 4.225 4.340 0.004 0.000 0.200 451 Q C 1.960 177.958 176.000 -0.002 0.000 0.974 451 Q CA 1.849 57.661 55.803 0.014 0.000 0.840 451 Q CB -0.135 28.606 28.738 0.005 0.000 0.898 451 Q HN 0.267 nan 8.270 nan 0.000 0.430 452 T N -0.241 114.333 114.554 0.033 0.000 3.051 452 T HA 0.015 4.368 4.350 0.004 0.000 0.269 452 T C 1.488 176.200 174.700 0.021 0.000 1.127 452 T CA 0.932 63.063 62.100 0.052 0.000 1.107 452 T CB 0.012 68.946 68.868 0.111 0.000 0.898 452 T HN 0.344 nan 8.240 nan 0.000 0.517 453 A N 0.286 123.110 122.820 0.007 0.000 1.887 453 A HA 0.135 4.457 4.320 0.004 0.000 0.212 453 A C 2.160 179.591 177.584 -0.255 0.000 1.198 453 A CA 1.338 53.231 52.037 -0.241 0.000 0.628 453 A CB -0.780 18.191 19.000 -0.048 0.000 0.847 453 A HN 0.517 nan 8.150 nan 0.000 0.449 454 Q N 0.209 119.945 119.800 -0.107 0.000 2.096 454 Q HA -0.161 4.182 4.340 0.004 0.000 0.208 454 Q C 1.866 177.759 176.000 -0.177 0.000 0.993 454 Q CA 2.675 58.432 55.803 -0.076 0.000 0.862 454 Q CB -0.837 27.901 28.738 -0.000 0.000 0.915 454 Q HN 0.543 nan 8.270 nan 0.000 0.416 455 G N -0.300 108.360 108.800 -0.232 0.000 2.434 455 G HA2 -0.241 3.722 3.960 0.004 0.000 0.214 455 G HA3 -0.241 3.722 3.960 0.004 0.000 0.214 455 G C 1.288 176.002 174.900 -0.310 0.000 1.202 455 G CA 0.935 45.839 45.100 -0.328 0.000 0.788 455 G HN 0.285 nan 8.290 nan 0.000 0.539 456 M N 1.197 120.525 119.600 -0.452 0.000 2.260 456 M HA -0.090 4.392 4.480 0.004 0.000 0.261 456 M C 1.968 177.731 176.300 -0.895 0.000 1.066 456 M CA 1.497 56.331 55.300 -0.777 0.000 1.082 456 M CB -0.888 30.887 32.600 -1.374 0.000 1.388 456 M HN 0.402 nan 8.290 nan 0.000 0.419 457 D N -0.947 119.057 120.400 -0.660 0.000 2.117 457 D HA -0.238 4.404 4.640 0.004 0.000 0.198 457 D C 1.979 178.253 176.300 -0.044 0.000 0.982 457 D CA 1.217 55.048 54.000 -0.282 0.000 0.828 457 D CB -0.321 40.410 40.800 -0.115 0.000 0.967 457 D HN 0.399 nan 8.370 nan 0.000 0.464 458 Y N 0.567 120.765 120.300 -0.169 0.000 2.165 458 Y HA -0.156 4.396 4.550 0.004 0.000 0.286 458 Y C 1.781 177.676 175.900 -0.007 0.000 1.155 458 Y CA 1.591 59.645 58.100 -0.077 0.000 1.164 458 Y CB -0.436 37.909 38.460 -0.192 0.000 0.978 458 Y HN 0.043 nan 8.280 nan 0.000 0.513 459 L N -0.547 120.610 121.223 -0.109 0.000 2.005 459 L HA -0.233 4.109 4.340 0.004 0.000 0.207 459 L C 2.606 179.500 176.870 0.040 0.000 1.072 459 L CA 2.021 56.800 54.840 -0.102 0.000 0.744 459 L CB -1.333 40.767 42.059 0.068 0.000 0.895 459 L HN 0.272 nan 8.230 nan 0.000 0.433 460 H N -0.426 118.662 119.070 0.030 0.000 2.321 460 H HA -0.253 4.305 4.556 0.004 0.000 0.295 460 H C 2.175 177.587 175.328 0.140 0.000 1.102 460 H CA 1.395 57.575 56.048 0.220 0.000 1.266 460 H CB 0.102 30.046 29.762 0.303 0.000 1.363 460 H HN 0.442 nan 8.280 nan 0.000 0.492 461 A N 1.090 123.993 122.820 0.137 0.000 1.898 461 A HA -0.098 4.225 4.320 0.004 0.000 0.216 461 A C 1.845 179.410 177.584 -0.032 0.000 1.181 461 A CA 0.941 53.003 52.037 0.042 0.000 0.620 461 A CB -0.061 18.958 19.000 0.033 0.000 0.819 461 A HN 0.176 nan 8.150 nan 0.000 0.442 462 K N 0.212 120.514 120.400 -0.163 0.000 3.041 462 K HA 0.053 4.375 4.320 0.004 0.000 0.243 462 K C -0.310 176.210 176.600 -0.133 0.000 1.167 462 K CA 0.235 56.396 56.287 -0.211 0.000 1.235 462 K CB -0.129 32.098 32.500 -0.456 0.000 1.205 462 K HN 0.532 nan 8.250 nan 0.000 0.448 463 N N -0.485 118.195 118.700 -0.034 0.000 2.951 463 N HA -0.193 4.550 4.740 0.004 0.000 0.213 463 N C -0.056 175.422 175.510 -0.052 0.000 0.877 463 N CA 1.039 54.081 53.050 -0.014 0.000 1.042 463 N CB -1.073 37.390 38.487 -0.040 0.000 1.005 463 N HN 0.226 nan 8.380 nan 0.000 0.604 464 I N 2.419 122.950 120.570 -0.065 0.000 2.452 464 I HA 0.142 4.314 4.170 0.004 0.000 0.287 464 I C 0.792 176.882 176.117 -0.044 0.000 1.079 464 I CA -0.283 60.981 61.300 -0.061 0.000 1.387 464 I CB -0.029 37.941 38.000 -0.049 0.000 1.404 464 I HN 0.024 nan 8.210 nan 0.000 0.522 465 I N 6.477 126.994 120.570 -0.090 0.000 2.353 465 I HA 0.102 4.275 4.170 0.004 0.000 0.293 465 I C 1.374 177.524 176.117 0.054 0.000 0.992 465 I CA -0.301 60.951 61.300 -0.081 0.000 1.268 465 I CB 1.092 38.983 38.000 -0.183 0.000 1.387 465 I HN 0.543 nan 8.210 nan 0.000 0.478 466 H N 7.152 126.238 119.070 0.026 0.000 2.482 466 H HA 0.072 4.630 4.556 0.004 0.000 0.286 466 H C 1.075 176.344 175.328 -0.098 0.000 1.017 466 H CA 0.906 56.941 56.048 -0.022 0.000 1.322 466 H CB 0.538 30.277 29.762 -0.039 0.000 1.426 466 H HN 0.554 nan 8.280 nan 0.000 0.546 467 R N -0.682 119.858 120.500 0.067 0.000 1.368 467 R HA -0.260 4.082 4.340 0.004 0.000 0.041 467 R C 0.538 176.807 176.300 -0.052 0.000 0.958 467 R CA 2.006 58.006 56.100 -0.166 0.000 1.925 467 R CB -1.983 27.979 30.300 -0.563 0.000 0.221 467 R HN 0.481 nan 8.270 nan 0.000 0.717 468 D N 2.112 122.402 120.400 -0.182 0.000 2.308 468 D HA 0.357 4.999 4.640 0.004 0.000 0.251 468 D C -0.312 175.612 176.300 -0.626 0.000 1.127 468 D CA 0.188 54.031 54.000 -0.260 0.000 0.876 468 D CB 0.569 41.214 40.800 -0.258 0.000 1.176 468 D HN 0.175 nan 8.370 nan 0.000 0.446 469 M N 3.751 123.095 119.600 -0.427 0.000 2.106 469 M HA 0.241 4.724 4.480 0.004 0.000 0.241 469 M C -1.555 174.438 176.300 -0.511 0.000 0.946 469 M CA -0.340 54.661 55.300 -0.499 0.000 1.024 469 M CB 0.849 33.319 32.600 -0.218 0.000 2.191 469 M HN 0.432 nan 8.290 nan 0.000 0.429 470 K N 0.161 120.132 120.400 -0.717 0.000 2.185 470 K HA 0.466 4.788 4.320 0.004 0.000 0.240 470 K C 0.836 176.929 176.600 -0.846 0.000 0.983 470 K CA -0.403 55.174 56.287 -1.184 0.000 0.873 470 K CB 2.003 33.850 32.500 -1.089 0.000 1.118 470 K HN 0.486 nan 8.250 nan 0.000 0.441 471 S N 0.471 115.673 115.700 -0.830 0.000 2.481 471 S HA -0.095 4.378 4.470 0.004 0.000 0.231 471 S C 1.311 175.750 174.600 -0.269 0.000 0.996 471 S CA 1.311 59.343 58.200 -0.280 0.000 0.942 471 S CB -0.205 63.075 63.200 0.133 0.000 0.768 471 S HN 0.625 nan 8.310 nan 0.000 0.520 472 N N 0.638 119.059 118.700 -0.465 0.000 2.381 472 N HA 0.048 4.790 4.740 0.004 0.000 0.182 472 N C 1.385 176.547 175.510 -0.580 0.000 1.025 472 N CA 1.118 53.907 53.050 -0.435 0.000 0.888 472 N CB -0.056 38.078 38.487 -0.588 0.000 0.965 472 N HN 0.525 nan 8.380 nan 0.000 0.438 473 N N -0.622 117.687 118.700 -0.651 0.000 2.392 473 N HA 0.160 4.902 4.740 0.004 0.000 0.177 473 N C -0.506 174.452 175.510 -0.921 0.000 1.066 473 N CA 0.043 52.637 53.050 -0.761 0.000 0.895 473 N CB 0.613 38.803 38.487 -0.495 0.000 0.988 473 N HN 0.121 nan 8.380 nan 0.000 0.457 474 I N 2.052 122.229 120.570 -0.655 0.000 2.293 474 I HA 0.069 4.242 4.170 0.004 0.000 0.299 474 I C -0.703 175.146 176.117 -0.447 0.000 1.153 474 I CA -0.131 60.907 61.300 -0.438 0.000 1.302 474 I CB -0.318 37.534 38.000 -0.247 0.000 1.460 474 I HN -0.077 nan 8.210 nan 0.000 0.552 475 F N 6.292 126.181 119.950 -0.102 0.000 2.427 475 F HA 0.290 4.819 4.527 0.004 0.000 0.352 475 F C 0.136 175.861 175.800 -0.125 0.000 1.100 475 F CA -0.658 57.270 58.000 -0.120 0.000 1.191 475 F CB 0.814 39.725 39.000 -0.147 0.000 1.128 475 F HN 0.289 nan 8.300 nan 0.000 0.533 476 L N 4.279 125.525 121.223 0.037 0.000 2.305 476 L HA 0.304 4.647 4.340 0.004 0.000 0.284 476 L C -0.554 176.318 176.870 0.004 0.000 1.013 476 L CA -0.515 54.294 54.840 -0.052 0.000 0.819 476 L CB 0.727 42.647 42.059 -0.232 0.000 1.227 476 L HN 0.552 nan 8.230 nan 0.000 0.417 477 H N 4.886 123.925 119.070 -0.051 0.000 3.118 477 H HA 0.190 4.749 4.556 0.004 0.000 0.266 477 H C 0.236 175.557 175.328 -0.012 0.000 1.465 477 H CA 0.792 56.818 56.048 -0.037 0.000 1.460 477 H CB 0.207 29.955 29.762 -0.023 0.000 1.661 477 H HN 0.905 nan 8.280 nan 0.000 0.516 478 E N 1.554 121.877 120.200 0.206 0.000 3.692 478 E HA -0.295 4.057 4.350 0.004 0.000 0.269 478 E C 1.327 178.015 176.600 0.145 0.000 1.242 478 E CA 1.430 57.935 56.400 0.175 0.000 1.945 478 E CB -1.456 28.336 29.700 0.153 0.000 1.746 478 E HN 0.654 nan 8.360 nan 0.000 0.362 479 G N -0.218 108.646 108.800 0.105 0.000 2.797 479 G HA2 0.385 4.348 3.960 0.004 0.000 0.209 479 G HA3 0.385 4.348 3.960 0.004 0.000 0.209 479 G C 0.038 174.959 174.900 0.035 0.000 1.080 479 G CA 0.029 45.194 45.100 0.109 0.000 0.897 479 G HN 0.053 nan 8.290 nan 0.000 0.641 480 L N 0.268 121.500 121.223 0.016 0.000 2.299 480 L HA 0.651 4.994 4.340 0.004 0.000 0.268 480 L C 0.385 177.255 176.870 0.000 0.000 1.012 480 L CA -0.612 54.222 54.840 -0.010 0.000 0.816 480 L CB -0.750 41.290 42.059 -0.031 0.000 1.355 480 L HN 0.090 nan 8.230 nan 0.000 0.457 481 T N -0.204 114.348 114.554 -0.003 0.000 1.190 481 T HA -0.074 4.278 4.350 0.004 0.000 0.698 481 T C -0.155 174.573 174.700 0.047 0.000 0.975 481 T CA -0.119 61.998 62.100 0.029 0.000 3.698 481 T CB -1.365 67.528 68.868 0.041 0.000 2.099 481 T HN 0.417 nan 8.240 nan 0.000 0.381 482 V N 5.343 125.266 119.914 0.015 0.000 2.432 482 V HA 0.341 4.464 4.120 0.004 0.000 0.271 482 V C 0.702 176.812 176.094 0.027 0.000 1.046 482 V CA 0.046 62.345 62.300 -0.002 0.000 0.945 482 V CB 1.225 33.028 31.823 -0.034 0.000 0.992 482 V HN 0.627 nan 8.190 nan 0.000 0.471 483 K N 5.491 125.917 120.400 0.044 0.000 2.345 483 K HA 0.587 4.910 4.320 0.004 0.000 0.255 483 K C -0.871 175.769 176.600 0.066 0.000 0.934 483 K CA -0.730 55.599 56.287 0.069 0.000 0.801 483 K CB 2.747 35.305 32.500 0.096 0.000 1.137 483 K HN 0.467 nan 8.250 nan 0.000 0.424 484 I N 1.948 122.542 120.570 0.041 0.000 2.519 484 I HA 0.062 4.234 4.170 0.004 0.000 0.287 484 I C 1.277 177.404 176.117 0.018 0.000 1.047 484 I CA 0.186 61.472 61.300 -0.022 0.000 1.381 484 I CB 1.114 39.074 38.000 -0.067 0.000 1.417 484 I HN 0.743 nan 8.210 nan 0.000 0.540 485 G N 3.936 112.706 108.800 -0.051 0.000 2.468 485 G HA2 0.087 4.050 3.960 0.004 0.000 0.264 485 G HA3 0.087 4.050 3.960 0.004 0.000 0.264 485 G C -0.591 174.250 174.900 -0.098 0.000 1.460 485 G CA -0.453 44.713 45.100 0.109 0.000 1.060 485 G HN 0.764 nan 8.290 nan 0.000 0.543 486 D N -1.984 118.428 120.400 0.019 0.000 2.368 486 D HA 0.241 4.883 4.640 0.004 0.000 0.240 486 D C -0.299 175.869 176.300 -0.220 0.000 1.169 486 D CA -0.326 53.678 54.000 0.006 0.000 0.906 486 D CB 0.591 41.427 40.800 0.060 0.000 1.187 486 D HN 0.133 nan 8.370 nan 0.000 0.435 487 F N -0.557 119.322 119.950 -0.119 0.000 2.668 487 F HA 0.378 4.907 4.527 0.004 0.000 0.301 487 F C 2.242 177.949 175.800 -0.155 0.000 1.106 487 F CA -0.624 57.267 58.000 -0.181 0.000 1.289 487 F CB 0.363 39.205 39.000 -0.263 0.000 1.006 487 F HN 0.609 nan 8.300 nan 0.000 0.535 488 G N 0.644 109.417 108.800 -0.044 0.000 2.606 488 G HA2 -0.287 3.675 3.960 0.004 0.000 0.223 488 G HA3 -0.287 3.675 3.960 0.004 0.000 0.223 488 G C 1.540 176.310 174.900 -0.218 0.000 1.106 488 G CA 1.530 46.520 45.100 -0.183 0.000 0.745 488 G HN 0.325 nan 8.290 nan 0.000 0.597 489 L N 0.694 121.802 121.223 -0.192 0.000 2.269 489 L HA 0.463 4.805 4.340 0.004 0.000 0.200 489 L C 2.081 178.885 176.870 -0.109 0.000 1.069 489 L CA 0.656 55.390 54.840 -0.176 0.000 0.804 489 L CB -0.641 41.272 42.059 -0.243 0.000 0.987 489 L HN 0.203 nan 8.230 nan 0.000 0.468 490 A N 0.096 122.905 122.820 -0.018 0.000 2.608 490 A HA 0.133 4.456 4.320 0.004 0.000 0.246 490 A C 0.514 178.079 177.584 -0.032 0.000 0.998 490 A CA 1.236 53.285 52.037 0.021 0.000 0.796 490 A CB -0.427 18.658 19.000 0.142 0.000 0.895 490 A HN 0.295 nan 8.150 nan 0.000 0.508 491 T N 1.751 116.264 114.554 -0.069 0.000 2.807 491 T HA 0.521 4.874 4.350 0.004 0.000 0.277 491 T C 0.621 175.269 174.700 -0.086 0.000 1.006 491 T CA -0.100 61.952 62.100 -0.079 0.000 1.006 491 T CB 0.639 69.455 68.868 -0.086 0.000 1.274 491 T HN 0.729 nan 8.240 nan 0.000 0.569 506 T N 1.575 116.182 114.554 0.089 0.000 2.817 506 T HA 0.504 4.856 4.350 0.004 0.000 0.295 506 T C 0.477 175.216 174.700 0.065 0.000 0.958 506 T CA 0.704 62.845 62.100 0.068 0.000 1.157 506 T CB 0.851 69.754 68.868 0.057 0.000 0.898 506 T HN 0.344 nan 8.240 nan 0.000 0.536 507 G N 1.506 110.346 108.800 0.066 0.000 2.379 507 G HA2 0.479 4.441 3.960 0.004 0.000 0.327 507 G HA3 0.479 4.441 3.960 0.004 0.000 0.327 507 G C 0.126 175.076 174.900 0.083 0.000 1.145 507 G CA -0.924 44.221 45.100 0.076 0.000 0.905 507 G HN 0.674 nan 8.290 nan 0.000 0.466 508 S N 1.817 117.580 115.700 0.104 0.000 2.835 508 S HA 0.314 4.786 4.470 0.004 0.000 0.194 508 S C 0.419 175.189 174.600 0.284 0.000 1.364 508 S CA -0.622 57.682 58.200 0.173 0.000 1.167 508 S CB 0.731 63.995 63.200 0.107 0.000 1.223 508 S HN 0.611 nan 8.310 nan 0.000 0.512 509 V N 2.698 122.718 119.914 0.176 0.000 3.332 509 V HA 0.265 4.387 4.120 0.004 0.000 0.305 509 V C 0.953 177.084 176.094 0.061 0.000 1.114 509 V CA 0.939 63.316 62.300 0.127 0.000 1.194 509 V CB 0.694 32.550 31.823 0.055 0.000 1.027 509 V HN 1.010 nan 8.190 nan 0.000 0.492 510 L N 1.507 122.713 121.223 -0.028 0.000 1.913 510 L HA -0.146 4.197 4.340 0.004 0.000 0.498 510 L C 0.262 176.947 176.870 -0.308 0.000 0.722 510 L CA 1.114 55.781 54.840 -0.289 0.000 3.148 510 L CB -0.983 40.576 42.059 -0.834 0.000 0.740 510 L HN 0.648 nan 8.230 nan 0.000 0.749 511 W N 2.270 123.616 121.300 0.077 0.000 1.919 511 W HA 0.591 5.253 4.660 0.004 0.000 0.347 511 W C -0.277 176.334 176.519 0.153 0.000 0.698 511 W CA -0.044 57.351 57.345 0.084 0.000 2.240 511 W CB 0.088 29.560 29.460 0.019 0.000 2.021 511 W HN 0.042 nan 8.180 nan 0.000 0.527 512 M N 0.873 120.678 119.600 0.342 0.000 2.267 512 M HA 0.426 4.908 4.480 0.004 0.000 0.289 512 M C 0.157 176.500 176.300 0.072 0.000 1.043 512 M CA -0.495 54.934 55.300 0.215 0.000 0.928 512 M CB 2.210 34.872 32.600 0.104 0.000 1.613 512 M HN -0.054 nan 8.290 nan 0.000 0.450 513 A N 4.824 127.566 122.820 -0.131 0.000 2.511 513 A HA 0.348 4.671 4.320 0.004 0.000 0.242 513 A C -1.584 175.716 177.584 -0.474 0.000 1.069 513 A CA -0.963 50.651 52.037 -0.705 0.000 0.763 513 A CB -0.418 18.299 19.000 -0.472 0.000 1.001 513 A HN 0.633 nan 8.150 nan 0.000 0.498 514 P HA -0.314 nan 4.420 nan 0.000 0.217 514 P C 1.180 178.326 177.300 -0.258 0.000 1.162 514 P CA 2.112 65.018 63.100 -0.324 0.000 0.901 514 P CB -0.145 31.367 31.700 -0.314 0.000 0.793 515 E N -0.221 119.824 120.200 -0.258 0.000 2.187 515 E HA -0.150 4.203 4.350 0.004 0.000 0.199 515 E C 1.745 178.211 176.600 -0.224 0.000 1.004 515 E CA 1.576 57.852 56.400 -0.207 0.000 0.813 515 E CB -1.126 28.463 29.700 -0.185 0.000 0.736 515 E HN 0.155 nan 8.360 nan 0.000 0.468 516 V N 1.100 120.845 119.914 -0.282 0.000 2.992 516 V HA -0.059 4.064 4.120 0.004 0.000 0.250 516 V C 2.300 178.234 176.094 -0.268 0.000 1.090 516 V CA 0.684 62.758 62.300 -0.377 0.000 1.101 516 V CB -0.311 31.179 31.823 -0.554 0.000 0.743 516 V HN 0.202 nan 8.190 nan 0.000 0.468 517 I N 0.256 120.712 120.570 -0.191 0.000 2.252 517 I HA -0.203 3.970 4.170 0.004 0.000 0.245 517 I C 2.740 178.804 176.117 -0.088 0.000 1.102 517 I CA 1.485 62.716 61.300 -0.114 0.000 1.385 517 I CB -0.468 37.470 38.000 -0.103 0.000 1.064 517 I HN 0.210 nan 8.210 nan 0.000 0.414 518 R N 0.351 120.787 120.500 -0.106 0.000 2.080 518 R HA -0.065 4.277 4.340 0.004 0.000 0.236 518 R C 0.258 176.522 176.300 -0.060 0.000 1.137 518 R CA 0.657 56.714 56.100 -0.071 0.000 0.943 518 R CB -0.212 30.036 30.300 -0.086 0.000 0.846 518 R HN 0.145 nan 8.270 nan 0.000 0.431 519 M N -0.459 119.087 119.600 -0.090 0.000 4.056 519 M HA -0.243 4.240 4.480 0.004 0.000 0.157 519 M C 0.437 176.703 176.300 -0.056 0.000 1.531 519 M CA 0.924 56.181 55.300 -0.071 0.000 1.097 519 M CB -0.656 31.925 32.600 -0.032 0.000 1.345 519 M HN 0.544 nan 8.290 nan 0.000 0.190 520 Q N 1.773 121.541 119.800 -0.053 0.000 2.521 520 Q HA 0.104 4.447 4.340 0.004 0.000 0.215 520 Q C -0.312 175.672 176.000 -0.025 0.000 0.750 520 Q CA 1.070 56.848 55.803 -0.042 0.000 0.945 520 Q CB 0.979 29.683 28.738 -0.058 0.000 1.320 520 Q HN 0.853 nan 8.270 nan 0.000 0.501 521 D N -0.246 120.141 120.400 -0.021 0.000 3.120 521 D HA 0.106 4.748 4.640 0.004 0.000 0.331 521 D C -0.362 175.940 176.300 0.004 0.000 1.595 521 D CA 0.050 54.045 54.000 -0.008 0.000 0.771 521 D CB -0.510 40.283 40.800 -0.011 0.000 1.274 521 D HN 0.353 nan 8.370 nan 0.000 0.503 522 N N 0.490 119.198 118.700 0.013 0.000 2.895 522 N HA -0.270 4.472 4.740 0.004 0.000 0.237 522 N C 0.046 175.591 175.510 0.057 0.000 0.934 522 N CA 1.517 54.589 53.050 0.037 0.000 0.984 522 N CB -1.640 36.867 38.487 0.033 0.000 1.089 522 N HN 0.418 nan 8.380 nan 0.000 0.604 523 N N 0.070 118.789 118.700 0.033 0.000 2.599 523 N HA 0.301 5.043 4.740 0.004 0.000 0.309 523 N C -1.932 173.583 175.510 0.008 0.000 1.743 523 N CA -1.379 51.694 53.050 0.040 0.000 0.918 523 N CB 0.718 39.216 38.487 0.019 0.000 1.339 523 N HN 0.061 nan 8.380 nan 0.000 0.493 524 P HA 0.096 nan 4.420 nan 0.000 0.219 524 P C -0.213 176.991 177.300 -0.160 0.000 1.154 524 P CA 0.469 63.476 63.100 -0.154 0.000 0.826 524 P CB 0.095 31.616 31.700 -0.298 0.000 0.795 525 F N 1.426 121.357 119.950 -0.032 0.000 2.571 525 F HA 0.122 4.652 4.527 0.004 0.000 0.384 525 F C 1.483 177.236 175.800 -0.079 0.000 1.058 525 F CA 0.563 58.541 58.000 -0.037 0.000 1.200 525 F CB -0.108 38.873 39.000 -0.031 0.000 1.077 525 F HN 0.021 nan 8.300 nan 0.000 0.558 526 S N 2.416 118.164 115.700 0.081 0.000 2.843 526 S HA 0.490 4.963 4.470 0.004 0.000 0.301 526 S C 0.482 175.049 174.600 -0.055 0.000 1.206 526 S CA -0.914 57.245 58.200 -0.068 0.000 0.875 526 S CB 0.471 63.663 63.200 -0.014 0.000 1.248 526 S HN 0.348 nan 8.310 nan 0.000 0.555 527 F N 1.451 121.417 119.950 0.027 0.000 2.046 527 F HA -0.110 4.419 4.527 0.004 0.000 0.297 527 F C 2.930 178.875 175.800 0.241 0.000 1.123 527 F CA 1.879 59.914 58.000 0.058 0.000 1.199 527 F CB -0.627 38.402 39.000 0.048 0.000 0.972 527 F HN 0.483 nan 8.300 nan 0.000 0.474 528 Q N -0.126 119.874 119.800 0.333 0.000 2.181 528 Q HA -0.189 4.153 4.340 0.004 0.000 0.205 528 Q C 2.354 178.476 176.000 0.204 0.000 0.980 528 Q CA 1.601 57.522 55.803 0.197 0.000 0.862 528 Q CB -0.695 28.115 28.738 0.120 0.000 0.905 528 Q HN 0.293 nan 8.270 nan 0.000 0.429 529 S N 0.270 116.083 115.700 0.189 0.000 2.359 529 S HA -0.224 4.248 4.470 0.004 0.000 0.224 529 S C 1.336 176.115 174.600 0.298 0.000 1.035 529 S CA 1.601 59.914 58.200 0.188 0.000 1.018 529 S CB -0.307 62.977 63.200 0.141 0.000 0.876 529 S HN 0.353 nan 8.310 nan 0.000 0.448 530 D N 0.627 121.241 120.400 0.356 0.000 2.104 530 D HA -0.079 4.564 4.640 0.004 0.000 0.194 530 D C 2.136 178.687 176.300 0.419 0.000 0.994 530 D CA 1.373 55.638 54.000 0.442 0.000 0.830 530 D CB -0.742 40.476 40.800 0.696 0.000 0.959 530 D HN 0.325 nan 8.370 nan 0.000 0.452 531 V N 0.649 120.722 119.914 0.265 0.000 2.332 531 V HA -0.289 3.834 4.120 0.004 0.000 0.248 531 V C 2.195 178.395 176.094 0.177 0.000 1.055 531 V CA 1.579 63.853 62.300 -0.043 0.000 1.038 531 V CB -0.756 30.890 31.823 -0.296 0.000 0.651 531 V HN 0.191 nan 8.190 nan 0.000 0.450 532 Y N 1.733 122.096 120.300 0.105 0.000 2.070 532 Y HA -0.287 4.265 4.550 0.004 0.000 0.280 532 Y C 2.798 178.789 175.900 0.151 0.000 1.148 532 Y CA 2.143 60.301 58.100 0.096 0.000 1.125 532 Y CB -0.497 37.999 38.460 0.061 0.000 0.975 532 Y HN 0.209 nan 8.280 nan 0.000 0.492 533 S N -0.576 115.288 115.700 0.274 0.000 2.419 533 S HA -0.246 4.227 4.470 0.004 0.000 0.235 533 S C 1.686 176.413 174.600 0.211 0.000 1.019 533 S CA 1.295 59.641 58.200 0.243 0.000 0.982 533 S CB -0.823 62.572 63.200 0.325 0.000 0.789 533 S HN 0.710 nan 8.310 nan 0.000 0.490 534 Y N 2.416 122.788 120.300 0.122 0.000 2.293 534 Y HA 0.008 4.560 4.550 0.004 0.000 0.291 534 Y C 2.268 178.203 175.900 0.057 0.000 1.137 534 Y CA 1.082 59.260 58.100 0.130 0.000 1.202 534 Y CB -0.843 37.782 38.460 0.275 0.000 0.990 534 Y HN 0.200 nan 8.280 nan 0.000 0.537 535 G N 0.453 109.225 108.800 -0.047 0.000 2.422 535 G HA2 -0.223 3.740 3.960 0.004 0.000 0.218 535 G HA3 -0.223 3.740 3.960 0.004 0.000 0.218 535 G C 1.629 176.402 174.900 -0.211 0.000 1.140 535 G CA 1.218 46.210 45.100 -0.179 0.000 0.775 535 G HN 0.501 nan 8.290 nan 0.000 0.545 536 I N 0.470 120.909 120.570 -0.220 0.000 2.315 536 I HA -0.135 4.038 4.170 0.004 0.000 0.248 536 I C 2.711 178.871 176.117 0.072 0.000 1.117 536 I CA 0.370 61.585 61.300 -0.141 0.000 1.404 536 I CB -0.210 37.678 38.000 -0.187 0.000 1.071 536 I HN 0.003 nan 8.210 nan 0.000 0.419 537 V N 1.075 121.030 119.914 0.068 0.000 2.392 537 V HA -0.274 3.848 4.120 0.004 0.000 0.249 537 V C 2.395 178.427 176.094 -0.103 0.000 1.059 537 V CA 1.705 64.020 62.300 0.025 0.000 1.051 537 V CB -0.567 31.204 31.823 -0.086 0.000 0.658 537 V HN 0.375 nan 8.190 nan 0.000 0.455 538 L N -1.108 119.964 121.223 -0.253 0.000 2.017 538 L HA -0.227 4.115 4.340 0.004 0.000 0.208 538 L C 2.512 179.339 176.870 -0.071 0.000 1.073 538 L CA 2.332 57.047 54.840 -0.209 0.000 0.745 538 L CB -0.830 41.083 42.059 -0.244 0.000 0.894 538 L HN 0.433 nan 8.230 nan 0.000 0.432 539 Y N 1.107 121.312 120.300 -0.158 0.000 2.165 539 Y HA -0.304 4.248 4.550 0.004 0.000 0.286 539 Y C 2.487 178.330 175.900 -0.094 0.000 1.155 539 Y CA 1.877 59.894 58.100 -0.138 0.000 1.164 539 Y CB -0.155 38.196 38.460 -0.181 0.000 0.978 539 Y HN 0.181 nan 8.280 nan 0.000 0.513 540 E N 0.336 120.606 120.200 0.116 0.000 2.085 540 E HA -0.239 4.113 4.350 0.004 0.000 0.194 540 E C 2.178 178.745 176.600 -0.055 0.000 0.994 540 E CA 1.746 58.203 56.400 0.095 0.000 0.801 540 E CB -0.315 29.562 29.700 0.295 0.000 0.743 540 E HN 0.544 nan 8.360 nan 0.000 0.453 541 L N 0.127 121.318 121.223 -0.055 0.000 2.056 541 L HA -0.182 4.161 4.340 0.004 0.000 0.207 541 L C 2.371 179.208 176.870 -0.055 0.000 1.078 541 L CA 0.701 55.510 54.840 -0.052 0.000 0.749 541 L CB -0.267 41.754 42.059 -0.064 0.000 0.901 541 L HN 0.215 nan 8.230 nan 0.000 0.433 542 M N -0.911 118.611 119.600 -0.129 0.000 2.492 542 M HA -0.029 4.454 4.480 0.004 0.000 0.262 542 M C 2.105 178.210 176.300 -0.325 0.000 1.090 542 M CA 1.479 56.696 55.300 -0.139 0.000 1.110 542 M CB -1.475 31.038 32.600 -0.145 0.000 1.407 542 M HN 0.431 nan 8.290 nan 0.000 0.470 543 T N -4.427 109.845 114.554 -0.471 0.000 3.026 543 T HA 0.416 4.769 4.350 0.004 0.000 0.245 543 T C 1.623 176.057 174.700 -0.444 0.000 1.004 543 T CA 0.850 62.560 62.100 -0.651 0.000 1.069 543 T CB 0.099 68.453 68.868 -0.858 0.000 1.005 543 T HN 0.420 nan 8.240 nan 0.000 0.472 544 G N 1.239 109.902 108.800 -0.227 0.000 2.184 544 G HA2 -0.246 3.717 3.960 0.004 0.000 0.264 544 G HA3 -0.246 3.717 3.960 0.004 0.000 0.264 544 G C -0.147 174.715 174.900 -0.062 0.000 0.975 544 G CA 0.504 45.540 45.100 -0.106 0.000 0.642 544 G HN 0.831 nan 8.290 nan 0.000 0.536 545 E N -0.606 119.573 120.200 -0.035 0.000 2.235 545 E HA 0.669 5.021 4.350 0.004 0.000 0.265 545 E C 0.401 177.167 176.600 0.277 0.000 0.940 545 E CA -0.987 55.482 56.400 0.115 0.000 0.819 545 E CB 1.055 30.761 29.700 0.010 0.000 1.206 545 E HN 0.204 nan 8.360 nan 0.000 0.409 546 L N 3.062 124.400 121.223 0.191 0.000 2.436 546 L HA 0.280 4.622 4.340 0.004 0.000 0.265 546 L C -2.077 174.834 176.870 0.069 0.000 1.168 546 L CA -1.833 53.032 54.840 0.042 0.000 0.815 546 L CB 0.420 42.397 42.059 -0.136 0.000 1.109 546 L HN 0.389 nan 8.230 nan 0.000 0.462 547 P HA 0.011 nan 4.420 nan 0.000 0.269 547 P C -1.021 175.935 177.300 -0.573 0.000 1.209 547 P CA 0.016 62.635 63.100 -0.801 0.000 0.776 547 P CB 0.111 30.993 31.700 -1.362 0.000 0.876 548 Y N -0.331 119.907 120.300 -0.102 0.000 3.225 548 Y HA -0.251 4.302 4.550 0.004 0.000 0.211 548 Y C 1.657 177.555 175.900 -0.003 0.000 1.223 548 Y CA 0.814 58.890 58.100 -0.041 0.000 1.284 548 Y CB -3.089 35.322 38.460 -0.080 0.000 1.367 548 Y HN 0.309 nan 8.280 nan 0.000 0.566 549 S N -0.807 114.959 115.700 0.110 0.000 2.507 549 S HA -0.103 4.369 4.470 0.004 0.000 0.235 549 S C 0.869 175.447 174.600 -0.037 0.000 0.988 549 S CA 0.684 58.916 58.200 0.053 0.000 0.944 549 S CB -0.218 63.026 63.200 0.073 0.000 0.762 549 S HN 0.692 nan 8.310 nan 0.000 0.526 550 H N 0.863 119.966 119.070 0.056 0.000 2.499 550 H HA 0.354 4.913 4.556 0.004 0.000 0.262 550 H C -0.422 174.934 175.328 0.048 0.000 1.363 550 H CA -0.186 55.889 56.048 0.045 0.000 1.072 550 H CB -0.322 29.461 29.762 0.035 0.000 1.602 550 H HN 0.425 nan 8.280 nan 0.000 0.526 551 I N -1.505 119.113 120.570 0.080 0.000 3.352 551 I HA 0.369 4.541 4.170 0.004 0.000 0.316 551 I C -0.519 175.605 176.117 0.011 0.000 1.214 551 I CA -1.285 60.044 61.300 0.048 0.000 0.934 551 I CB 1.600 39.628 38.000 0.046 0.000 1.310 551 I HN -0.059 nan 8.210 nan 0.000 0.475 552 N N 0.696 119.400 118.700 0.007 0.000 2.639 552 N HA 0.312 5.055 4.740 0.004 0.000 0.265 552 N C -1.287 174.224 175.510 0.001 0.000 1.689 552 N CA -0.401 52.648 53.050 -0.001 0.000 0.813 552 N CB -0.053 38.430 38.487 -0.008 0.000 1.353 552 N HN 0.699 nan 8.380 nan 0.000 0.510 553 N N 0.795 119.495 118.700 -0.001 0.000 2.710 553 N HA 0.235 4.977 4.740 0.004 0.000 0.244 553 N C 0.500 176.004 175.510 -0.009 0.000 1.321 553 N CA -0.274 52.775 53.050 -0.002 0.000 0.758 553 N CB 1.147 39.634 38.487 0.001 0.000 1.284 553 N HN 0.336 nan 8.380 nan 0.000 0.530 554 R N 0.601 121.098 120.500 -0.005 0.000 2.119 554 R HA -0.126 4.216 4.340 0.004 0.000 0.246 554 R C 0.171 176.466 176.300 -0.008 0.000 1.146 554 R CA 1.418 57.512 56.100 -0.009 0.000 0.962 554 R CB 0.178 30.482 30.300 0.006 0.000 0.863 554 R HN 0.390 nan 8.270 nan 0.000 0.442 555 D N -0.459 119.944 120.400 0.005 0.000 2.344 555 D HA -0.037 4.605 4.640 0.004 0.000 0.242 555 D C 0.714 177.034 176.300 0.032 0.000 1.159 555 D CA 0.452 54.462 54.000 0.016 0.000 0.859 555 D CB 0.595 41.402 40.800 0.012 0.000 0.925 555 D HN 0.234 nan 8.370 nan 0.000 0.510 556 Q N -1.141 118.674 119.800 0.026 0.000 2.313 556 Q HA 0.238 4.581 4.340 0.004 0.000 0.263 556 Q C 1.965 177.975 176.000 0.018 0.000 0.820 556 Q CA 0.047 55.888 55.803 0.064 0.000 0.974 556 Q CB 0.581 29.343 28.738 0.041 0.000 1.156 556 Q HN 0.193 nan 8.270 nan 0.000 0.517 557 I N 0.262 120.782 120.570 -0.083 0.000 2.252 557 I HA -0.232 3.941 4.170 0.004 0.000 0.245 557 I C 1.801 177.810 176.117 -0.180 0.000 1.102 557 I CA 1.054 62.212 61.300 -0.236 0.000 1.385 557 I CB -0.327 37.488 38.000 -0.309 0.000 1.064 557 I HN 0.166 nan 8.210 nan 0.000 0.414 558 I N 0.592 121.120 120.570 -0.071 0.000 2.118 558 I HA -0.353 3.819 4.170 0.004 0.000 0.241 558 I C 2.572 178.697 176.117 0.015 0.000 1.070 558 I CA 1.881 63.167 61.300 -0.025 0.000 1.327 558 I CB -0.422 37.589 38.000 0.019 0.000 1.034 558 I HN 0.221 nan 8.210 nan 0.000 0.405 559 F N 1.150 121.063 119.950 -0.061 0.000 2.060 559 F HA -0.204 4.326 4.527 0.004 0.000 0.295 559 F C 2.448 178.237 175.800 -0.019 0.000 1.120 559 F CA 1.636 59.617 58.000 -0.031 0.000 1.205 559 F CB -0.513 38.485 39.000 -0.004 0.000 0.986 559 F HN -0.108 nan 8.300 nan 0.000 0.470 560 M N -0.040 119.308 119.600 -0.421 0.000 2.080 560 M HA -0.225 4.258 4.480 0.004 0.000 0.260 560 M C 1.982 178.041 176.300 -0.403 0.000 1.068 560 M CA 2.026 57.032 55.300 -0.490 0.000 1.109 560 M CB -0.442 32.031 32.600 -0.212 0.000 1.342 560 M HN 0.119 nan 8.290 nan 0.000 0.405 561 V N -0.721 118.992 119.914 -0.335 0.000 2.453 561 V HA -0.128 3.995 4.120 0.004 0.000 0.247 561 V C 2.420 178.347 176.094 -0.278 0.000 1.048 561 V CA 1.905 64.041 62.300 -0.273 0.000 1.049 561 V CB -1.559 30.128 31.823 -0.228 0.000 0.672 561 V HN 0.649 nan 8.190 nan 0.000 0.457 562 G N -0.540 108.100 108.800 -0.268 0.000 2.471 562 G HA2 -0.174 3.788 3.960 0.004 0.000 0.219 562 G HA3 -0.174 3.788 3.960 0.004 0.000 0.219 562 G C 1.605 176.334 174.900 -0.284 0.000 1.125 562 G CA 0.244 45.212 45.100 -0.221 0.000 0.775 562 G HN 0.335 nan 8.290 nan 0.000 0.548 563 R N -0.427 119.788 120.500 -0.475 0.000 2.472 563 R HA 0.194 4.536 4.340 0.004 0.000 0.279 563 R C 1.398 177.202 176.300 -0.827 0.000 0.953 563 R CA 0.504 56.242 56.100 -0.604 0.000 1.088 563 R CB 0.414 30.308 30.300 -0.677 0.000 1.197 563 R HN 0.353 nan 8.270 nan 0.000 0.536 564 G N 1.006 109.453 108.800 -0.588 0.000 2.160 564 G HA2 -0.321 3.641 3.960 0.004 0.000 0.244 564 G HA3 -0.321 3.641 3.960 0.004 0.000 0.244 564 G C 0.419 175.061 174.900 -0.430 0.000 1.022 564 G CA 0.443 45.276 45.100 -0.445 0.000 0.741 564 G HN 0.443 nan 8.290 nan 0.000 0.508 565 Y N -0.416 119.745 120.300 -0.232 0.000 2.343 565 Y HA 0.458 5.010 4.550 0.004 0.000 0.294 565 Y C 2.275 178.090 175.900 -0.142 0.000 1.122 565 Y CA 0.571 58.560 58.100 -0.184 0.000 1.173 565 Y CB 0.365 38.686 38.460 -0.232 0.000 1.077 565 Y HN 0.508 nan 8.280 nan 0.000 0.542 566 A N 1.487 124.281 122.820 -0.044 0.000 2.923 566 A HA 0.351 4.673 4.320 0.004 0.000 0.306 566 A C 0.119 177.715 177.584 0.020 0.000 1.542 566 A CA -0.559 51.443 52.037 -0.058 0.000 1.225 566 A CB -0.876 17.986 19.000 -0.230 0.000 1.147 566 A HN 0.278 nan 8.150 nan 0.000 0.542 567 S N 2.273 118.010 115.700 0.062 0.000 2.576 567 S HA 0.504 4.976 4.470 0.004 0.000 0.276 567 S C -2.537 172.149 174.600 0.143 0.000 1.339 567 S CA -1.039 57.214 58.200 0.088 0.000 1.039 567 S CB 0.134 63.360 63.200 0.043 0.000 0.902 567 S HN 0.463 nan 8.310 nan 0.000 0.516 568 P HA 0.258 nan 4.420 nan 0.000 0.275 568 P C -0.836 176.409 177.300 -0.091 0.000 1.228 568 P CA -0.341 62.657 63.100 -0.171 0.000 0.786 568 P CB 0.332 31.779 31.700 -0.421 0.000 0.927 569 D N 2.693 123.050 120.400 -0.071 0.000 2.344 569 D HA 0.015 4.658 4.640 0.004 0.000 0.253 569 D C 0.884 177.244 176.300 0.099 0.000 1.255 569 D CA 0.013 54.034 54.000 0.036 0.000 0.894 569 D CB 0.312 41.143 40.800 0.052 0.000 1.067 569 D HN 0.073 nan 8.370 nan 0.000 0.492 570 L N 2.343 123.598 121.223 0.053 0.000 2.179 570 L HA -0.034 4.309 4.340 0.004 0.000 0.208 570 L C 1.426 178.302 176.870 0.011 0.000 1.096 570 L CA 0.862 55.731 54.840 0.049 0.000 0.779 570 L CB -0.921 41.152 42.059 0.023 0.000 0.922 570 L HN 0.295 nan 8.230 nan 0.000 0.443 571 S N 0.333 116.034 115.700 0.003 0.000 3.227 571 S HA 0.052 4.524 4.470 0.004 0.000 0.249 571 S C 1.349 175.925 174.600 -0.040 0.000 1.322 571 S CA 0.154 58.344 58.200 -0.017 0.000 1.253 571 S CB -0.078 63.115 63.200 -0.011 0.000 1.076 571 S HN 0.278 nan 8.310 nan 0.000 0.471 572 K N 0.302 120.660 120.400 -0.070 0.000 2.511 572 K HA 0.187 4.510 4.320 0.004 0.000 0.206 572 K C 0.396 176.847 176.600 -0.247 0.000 1.333 572 K CA 0.073 56.277 56.287 -0.138 0.000 0.957 572 K CB 0.003 32.429 32.500 -0.124 0.000 1.172 572 K HN 0.431 nan 8.250 nan 0.000 0.547 573 L N 0.218 121.303 121.223 -0.231 0.000 2.499 573 L HA 0.127 4.470 4.340 0.004 0.000 0.281 573 L C 0.461 177.218 176.870 -0.188 0.000 1.234 573 L CA -0.076 54.603 54.840 -0.268 0.000 0.839 573 L CB -0.556 41.411 42.059 -0.153 0.000 1.104 573 L HN -0.041 nan 8.230 nan 0.000 0.500 574 Y N 0.615 120.870 120.300 -0.075 0.000 2.459 574 Y HA 0.014 4.567 4.550 0.004 0.000 0.349 574 Y C 1.591 177.468 175.900 -0.038 0.000 1.266 574 Y CA -0.123 57.947 58.100 -0.051 0.000 1.483 574 Y CB 0.395 38.829 38.460 -0.043 0.000 1.362 574 Y HN 0.623 nan 8.280 nan 0.000 0.628 575 K N 0.510 121.014 120.400 0.174 0.000 2.217 575 K HA -0.119 4.204 4.320 0.004 0.000 0.202 575 K C 1.242 177.875 176.600 0.055 0.000 1.051 575 K CA 0.952 57.286 56.287 0.077 0.000 0.952 575 K CB -0.053 32.479 32.500 0.054 0.000 0.736 575 K HN 0.611 nan 8.250 nan 0.000 0.453 576 N N 0.937 119.675 118.700 0.064 0.000 2.289 576 N HA -0.126 4.616 4.740 0.004 0.000 0.184 576 N C 0.959 176.487 175.510 0.030 0.000 1.016 576 N CA 0.502 53.572 53.050 0.032 0.000 0.872 576 N CB -0.827 37.669 38.487 0.015 0.000 0.973 576 N HN 0.142 nan 8.380 nan 0.000 0.433 577 C N 3.504 122.835 119.300 0.051 0.000 2.596 577 C HA 0.157 4.620 4.460 0.004 0.000 0.414 577 C C -1.946 173.046 174.990 0.004 0.000 1.396 577 C CA -1.345 57.688 59.018 0.025 0.000 1.698 577 C CB -0.420 27.334 27.740 0.023 0.000 2.572 577 C HN 0.255 nan 8.230 nan 0.000 0.604 578 P HA 0.262 nan 4.420 nan 0.000 0.272 578 P C 0.113 177.403 177.300 -0.016 0.000 1.230 578 P CA -0.133 62.956 63.100 -0.019 0.000 0.788 578 P CB 0.546 32.227 31.700 -0.032 0.000 0.949 579 K N 1.391 121.781 120.400 -0.016 0.000 2.155 579 K HA -0.022 4.301 4.320 0.004 0.000 0.203 579 K C 1.899 178.491 176.600 -0.014 0.000 1.052 579 K CA 1.599 57.878 56.287 -0.013 0.000 0.948 579 K CB -0.981 31.511 32.500 -0.012 0.000 0.728 579 K HN 0.450 nan 8.250 nan 0.000 0.448 580 A N 0.102 122.911 122.820 -0.019 0.000 2.015 580 A HA -0.115 4.208 4.320 0.004 0.000 0.219 580 A C 2.091 179.667 177.584 -0.014 0.000 1.163 580 A CA 1.395 53.420 52.037 -0.019 0.000 0.646 580 A CB -0.366 18.617 19.000 -0.028 0.000 0.806 580 A HN 0.248 nan 8.150 nan 0.000 0.448 581 M N 0.051 119.641 119.600 -0.016 0.000 2.099 581 M HA -0.026 4.456 4.480 0.004 0.000 0.262 581 M C 1.930 178.225 176.300 -0.009 0.000 1.067 581 M CA 2.078 57.371 55.300 -0.011 0.000 1.124 581 M CB -0.457 32.134 32.600 -0.016 0.000 1.353 581 M HN 0.359 nan 8.290 nan 0.000 0.410 582 K N -0.641 119.753 120.400 -0.011 0.000 2.152 582 K HA -0.188 4.134 4.320 0.004 0.000 0.206 582 K C 2.006 178.603 176.600 -0.005 0.000 1.048 582 K CA 1.470 57.751 56.287 -0.010 0.000 0.933 582 K CB -0.029 32.465 32.500 -0.011 0.000 0.721 582 K HN 0.370 nan 8.250 nan 0.000 0.447 583 R N 0.154 120.651 120.500 -0.005 0.000 2.092 583 R HA -0.086 4.256 4.340 0.004 0.000 0.231 583 R C 2.416 178.717 176.300 0.001 0.000 1.119 583 R CA 1.141 57.239 56.100 -0.002 0.000 0.970 583 R CB -0.259 30.038 30.300 -0.005 0.000 0.864 583 R HN 0.224 nan 8.270 nan 0.000 0.440 584 L N 0.568 121.794 121.223 0.004 0.000 2.072 584 L HA -0.143 4.199 4.340 0.004 0.000 0.205 584 L C 2.118 178.998 176.870 0.017 0.000 1.079 584 L CA 0.937 55.787 54.840 0.016 0.000 0.752 584 L CB -0.044 42.033 42.059 0.029 0.000 0.906 584 L HN -0.025 nan 8.230 nan 0.000 0.436 585 V N 0.101 120.018 119.914 0.005 0.000 2.287 585 V HA -0.347 3.775 4.120 0.004 0.000 0.248 585 V C 2.764 178.852 176.094 -0.009 0.000 1.053 585 V CA 1.858 64.152 62.300 -0.009 0.000 1.027 585 V CB -1.350 30.467 31.823 -0.010 0.000 0.646 585 V HN 0.576 nan 8.190 nan 0.000 0.447 586 A N -0.482 122.338 122.820 -0.001 0.000 1.908 586 A HA -0.287 4.035 4.320 0.004 0.000 0.218 586 A C 2.114 179.705 177.584 0.013 0.000 1.181 586 A CA 2.066 54.106 52.037 0.005 0.000 0.627 586 A CB -0.678 18.326 19.000 0.005 0.000 0.818 586 A HN 0.564 nan 8.150 nan 0.000 0.445 587 D N -0.742 119.664 120.400 0.010 0.000 2.178 587 D HA -0.112 4.530 4.640 0.004 0.000 0.201 587 D C 1.870 178.182 176.300 0.021 0.000 0.980 587 D CA 1.426 55.433 54.000 0.012 0.000 0.842 587 D CB -0.102 40.700 40.800 0.003 0.000 0.948 587 D HN 0.467 nan 8.370 nan 0.000 0.472 588 C N 0.046 119.358 119.300 0.021 0.000 2.485 588 C HA 0.040 4.503 4.460 0.004 0.000 0.277 588 C C 2.110 177.138 174.990 0.063 0.000 1.376 588 C CA -0.112 58.926 59.018 0.033 0.000 1.759 588 C CB -0.155 27.609 27.740 0.040 0.000 1.970 588 C HN 0.072 nan 8.230 nan 0.000 0.509 589 V N 1.620 121.547 119.914 0.021 0.000 3.272 589 V HA 0.075 4.197 4.120 0.004 0.000 0.361 589 V C 0.532 176.744 176.094 0.197 0.000 1.288 589 V CA 0.490 62.821 62.300 0.051 0.000 1.315 589 V CB -1.026 30.735 31.823 -0.103 0.000 1.235 589 V HN 0.414 nan 8.190 nan 0.000 0.465 590 K N 1.560 122.057 120.400 0.161 0.000 2.368 590 K HA 0.164 4.487 4.320 0.004 0.000 0.282 590 K C 1.140 177.786 176.600 0.076 0.000 1.035 590 K CA -0.053 56.291 56.287 0.094 0.000 0.973 590 K CB 1.251 33.782 32.500 0.050 0.000 0.957 590 K HN 0.398 nan 8.250 nan 0.000 0.474 591 K N 0.776 121.182 120.400 0.010 0.000 2.026 591 K HA -0.060 4.263 4.320 0.004 0.000 0.208 591 K C 0.834 177.373 176.600 -0.102 0.000 1.048 591 K CA 0.782 57.023 56.287 -0.077 0.000 0.929 591 K CB -0.291 32.155 32.500 -0.090 0.000 0.713 591 K HN 0.221 nan 8.250 nan 0.000 0.439 592 V N 3.099 122.976 119.914 -0.061 0.000 2.715 592 V HA -0.024 4.099 4.120 0.004 0.000 0.299 592 V C 1.620 177.687 176.094 -0.045 0.000 1.054 592 V CA -0.134 62.132 62.300 -0.058 0.000 1.077 592 V CB 1.240 33.039 31.823 -0.039 0.000 0.972 592 V HN 0.268 nan 8.190 nan 0.000 0.484 593 K N 3.005 123.375 120.400 -0.050 0.000 1.965 593 K HA -0.178 4.144 4.320 0.004 0.000 0.214 593 K C 1.744 178.342 176.600 -0.003 0.000 1.046 593 K CA 2.110 58.377 56.287 -0.032 0.000 0.944 593 K CB -0.021 32.458 32.500 -0.036 0.000 0.726 593 K HN 0.775 nan 8.250 nan 0.000 0.441 594 E N 0.740 120.938 120.200 -0.003 0.000 2.338 594 E HA -0.123 4.229 4.350 0.004 0.000 0.197 594 E C 1.549 178.150 176.600 0.001 0.000 1.007 594 E CA 0.938 57.341 56.400 0.005 0.000 0.849 594 E CB 0.114 29.815 29.700 0.002 0.000 0.774 594 E HN 0.405 nan 8.360 nan 0.000 0.506 595 E N 0.498 120.696 120.200 -0.003 0.000 2.347 595 E HA -0.056 4.297 4.350 0.004 0.000 0.196 595 E C 0.221 176.821 176.600 0.000 0.000 1.008 595 E CA 0.231 56.629 56.400 -0.003 0.000 0.852 595 E CB 0.140 29.837 29.700 -0.004 0.000 0.783 595 E HN 0.189 nan 8.360 nan 0.000 0.505 596 R N 2.003 122.507 120.500 0.007 0.000 2.490 596 R HA 0.188 4.530 4.340 0.004 0.000 0.280 596 R C -2.336 173.949 176.300 -0.025 0.000 1.077 596 R CA -1.609 54.494 56.100 0.004 0.000 1.065 596 R CB 0.056 30.375 30.300 0.031 0.000 1.003 596 R HN -0.064 nan 8.270 nan 0.000 0.470 597 P HA 0.222 nan 4.420 nan 0.000 0.290 597 P C -0.511 176.697 177.300 -0.154 0.000 1.276 597 P CA -0.469 62.584 63.100 -0.078 0.000 0.808 597 P CB 0.743 32.405 31.700 -0.063 0.000 0.966 598 L N 2.279 123.422 121.223 -0.133 0.000 2.453 598 L HA 0.228 4.570 4.340 0.004 0.000 0.261 598 L C 1.735 178.494 176.870 -0.186 0.000 1.179 598 L CA -0.469 54.270 54.840 -0.167 0.000 0.813 598 L CB -0.101 41.895 42.059 -0.105 0.000 1.110 598 L HN 0.266 nan 8.230 nan 0.000 0.466 599 F N 1.070 120.939 119.950 -0.135 0.000 2.095 599 F HA -0.099 4.430 4.527 0.004 0.000 0.298 599 F C -0.330 175.393 175.800 -0.128 0.000 1.104 599 F CA 1.467 59.341 58.000 -0.210 0.000 1.232 599 F CB -1.757 37.022 39.000 -0.368 0.000 0.987 599 F HN 0.475 nan 8.300 nan 0.000 0.475 600 P HA -0.263 nan 4.420 nan 0.000 0.216 600 P C 1.600 178.920 177.300 0.032 0.000 1.154 600 P CA 1.977 65.109 63.100 0.054 0.000 0.865 600 P CB -0.170 31.546 31.700 0.026 0.000 0.789 601 Q N -0.862 118.942 119.800 0.007 0.000 2.046 601 Q HA -0.139 4.203 4.340 0.004 0.000 0.200 601 Q C 1.977 177.980 176.000 0.005 0.000 0.975 601 Q CA 1.365 57.165 55.803 -0.004 0.000 0.836 601 Q CB -0.387 28.335 28.738 -0.026 0.000 0.896 601 Q HN 0.036 nan 8.270 nan 0.000 0.428 602 I N 1.106 121.675 120.570 -0.003 0.000 2.091 602 I HA -0.289 3.884 4.170 0.004 0.000 0.239 602 I C 2.460 178.611 176.117 0.057 0.000 1.061 602 I CA 0.983 62.294 61.300 0.019 0.000 1.317 602 I CB -1.600 36.394 38.000 -0.011 0.000 1.031 602 I HN 0.376 nan 8.210 nan 0.000 0.401 603 L N 1.025 122.290 121.223 0.069 0.000 1.971 603 L HA -0.231 4.112 4.340 0.004 0.000 0.215 603 L C 2.647 179.544 176.870 0.044 0.000 1.072 603 L CA 2.152 57.025 54.840 0.055 0.000 0.758 603 L CB -1.000 41.083 42.059 0.040 0.000 0.889 603 L HN 0.139 nan 8.230 nan 0.000 0.433 604 S N -1.275 114.448 115.700 0.038 0.000 2.419 604 S HA -0.178 4.295 4.470 0.004 0.000 0.233 604 S C 2.102 176.713 174.600 0.019 0.000 1.016 604 S CA 1.243 59.463 58.200 0.034 0.000 0.974 604 S CB -0.414 62.804 63.200 0.031 0.000 0.786 604 S HN 0.617 nan 8.310 nan 0.000 0.492 605 S N 1.033 116.742 115.700 0.015 0.000 2.387 605 S HA 0.063 4.535 4.470 0.004 0.000 0.226 605 S C 1.702 176.295 174.600 -0.011 0.000 1.026 605 S CA 0.685 58.886 58.200 0.000 0.000 0.972 605 S CB -0.281 62.923 63.200 0.006 0.000 0.814 605 S HN 0.479 nan 8.310 nan 0.000 0.477 606 I N 1.187 121.763 120.570 0.011 0.000 2.286 606 I HA -0.098 4.075 4.170 0.004 0.000 0.245 606 I C 2.476 178.573 176.117 -0.032 0.000 1.104 606 I CA 1.021 62.324 61.300 0.004 0.000 1.397 606 I CB -0.401 37.630 38.000 0.051 0.000 1.072 606 I HN 0.319 nan 8.210 nan 0.000 0.417 607 E N 0.911 121.108 120.200 -0.006 0.000 2.049 607 E HA -0.296 4.056 4.350 0.004 0.000 0.198 607 E C 2.151 178.663 176.600 -0.146 0.000 1.007 607 E CA 1.642 58.048 56.400 0.010 0.000 0.809 607 E CB -0.369 29.378 29.700 0.079 0.000 0.749 607 E HN 0.320 nan 8.360 nan 0.000 0.450 608 L N 1.670 122.807 121.223 -0.143 0.000 1.991 608 L HA -0.243 4.100 4.340 0.004 0.000 0.221 608 L C 2.324 178.917 176.870 -0.462 0.000 1.079 608 L CA 2.055 56.730 54.840 -0.275 0.000 0.778 608 L CB -0.699 41.300 42.059 -0.100 0.000 0.893 608 L HN 0.250 nan 8.230 nan 0.000 0.437 609 L N -1.896 119.173 121.223 -0.257 0.000 2.291 609 L HA -0.048 4.295 4.340 0.004 0.000 0.214 609 L C 2.378 179.110 176.870 -0.230 0.000 1.120 609 L CA 1.825 56.541 54.840 -0.206 0.000 0.799 609 L CB -1.355 40.638 42.059 -0.110 0.000 0.925 609 L HN 0.521 nan 8.230 nan 0.000 0.446 610 Q N 0.532 120.183 119.800 -0.248 0.000 2.124 610 Q HA -0.180 4.162 4.340 0.004 0.000 0.202 610 Q C 1.105 177.023 176.000 -0.136 0.000 0.977 610 Q CA 1.498 57.208 55.803 -0.154 0.000 0.850 610 Q CB -0.164 28.541 28.738 -0.055 0.000 0.901 610 Q HN 0.866 nan 8.270 nan 0.000 0.429 611 H N -1.682 117.355 119.070 -0.055 0.000 2.638 611 H HA 0.366 4.924 4.556 0.004 0.000 0.293 611 H C -0.090 175.207 175.328 -0.053 0.000 1.316 611 H CA 0.027 56.040 56.048 -0.057 0.000 1.099 611 H CB 0.614 30.358 29.762 -0.030 0.000 1.515 611 H HN 0.060 nan 8.280 nan 0.000 0.505 612 S N 0.272 115.915 115.700 -0.095 0.000 2.728 612 S HA 0.017 4.489 4.470 0.004 0.000 0.257 612 S C 1.449 175.999 174.600 -0.084 0.000 1.060 612 S CA -0.329 57.830 58.200 -0.069 0.000 1.126 612 S CB 0.465 63.612 63.200 -0.088 0.000 1.099 612 S HN 0.313 nan 8.310 nan 0.000 0.617 613 L N 3.180 124.325 121.223 -0.131 0.000 2.084 613 L HA 0.240 4.583 4.340 0.004 0.000 0.202 613 L C -1.347 175.396 176.870 -0.212 0.000 1.074 613 L CA 1.344 56.079 54.840 -0.175 0.000 0.757 613 L CB -1.198 40.720 42.059 -0.235 0.000 0.918 613 L HN -0.025 nan 8.230 nan 0.000 0.444 614 P HA -0.286 nan 4.420 nan 0.000 0.230 614 P C 0.392 177.653 177.300 -0.066 0.000 1.150 614 P CA 1.741 64.678 63.100 -0.272 0.000 0.933 614 P CB -0.108 31.539 31.700 -0.089 0.000 0.785 615 K N 0.000 120.379 120.400 -0.034 0.000 2.780 615 K HA 0.000 4.322 4.320 0.004 0.000 0.191 615 K CA 0.000 56.290 56.287 0.004 0.000 0.838 615 K CB 0.000 32.504 32.500 0.006 0.000 1.064 615 K HN 0.000 nan 8.250 nan 0.000 0.543