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 3pri_1_A DATA FIRST_RESID 448 DATA SEQUENCE DDWEIPDGQI TVGQRIGSGS FGTVYKGKWH GDVAVKMLNV TAPTPQQLQA DATA SEQUENCE FKNEVGVLRK TRHVNILLFM GYSTKPQLAI VTQWCEGSSL YHHLHIIETK DATA SEQUENCE FEMIKLIDIA RQTAQGMDYL HAKSIIHRDL KSNNIFLHED LTVKIGDFGL DATA SEQUENCE ATVXXXXXXX XXXXXLSGSI LWMAPEVIRM QDKNPYSFQS DVYAFGIVLY DATA SEQUENCE ELMTGQLPYS NINNRDQIIF MVGRGYLSPD LSKVRSNCPK AMKRLMAECL DATA SEQUENCE KKKRDERPLF PQILASIELL ARSLPK 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 448 D HA 0.000 nan 4.640 nan 0.000 0.175 448 D C 0.000 175.945 176.300 -0.591 0.000 2.045 448 D CA 0.000 53.801 54.000 -0.332 0.000 0.868 448 D CB 0.000 40.663 40.800 -0.229 0.000 0.688 449 D N -0.578 119.589 120.400 -0.388 0.000 2.351 449 D HA -0.088 4.552 4.640 0.000 0.000 0.232 449 D C 0.332 176.347 176.300 -0.476 0.000 1.275 449 D CA 0.639 54.426 54.000 -0.356 0.000 0.882 449 D CB 0.244 41.015 40.800 -0.048 0.000 1.221 449 D HN 0.357 nan 8.370 nan 0.000 0.485 450 W N -0.097 121.280 121.300 0.128 0.000 2.966 450 W HA 0.203 4.863 4.660 0.000 0.000 0.406 450 W C 0.399 176.775 176.519 -0.238 0.000 1.027 450 W CA -0.599 56.755 57.345 0.015 0.000 1.930 450 W CB -0.100 29.417 29.460 0.095 0.000 1.144 450 W HN 0.315 nan 8.180 nan 0.000 0.626 451 E N 1.923 121.966 120.200 -0.262 0.000 2.351 451 E HA 0.143 4.493 4.350 0.000 0.000 0.266 451 E C -0.169 176.244 176.600 -0.312 0.000 1.031 451 E CA -0.040 55.947 56.400 -0.689 0.000 0.911 451 E CB 0.447 29.867 29.700 -0.465 0.000 0.986 451 E HN 0.113 nan 8.360 nan 0.000 0.446 452 I N 7.475 127.842 120.570 -0.338 0.000 2.315 452 I HA 0.220 4.390 4.170 0.000 0.000 0.291 452 I C -1.995 174.065 176.117 -0.094 0.000 1.006 452 I CA -2.438 58.752 61.300 -0.183 0.000 1.265 452 I CB 1.197 38.926 38.000 -0.452 0.000 1.387 452 I HN 0.433 nan 8.210 nan 0.000 0.475 453 P HA -0.030 nan 4.420 nan 0.000 0.264 453 P C -0.516 176.791 177.300 0.013 0.000 1.193 453 P CA -0.138 62.970 63.100 0.013 0.000 0.763 453 P CB 0.309 32.038 31.700 0.048 0.000 0.810 454 D N 2.613 123.009 120.400 -0.007 0.000 2.571 454 D HA 0.105 4.745 4.640 0.000 0.000 0.231 454 D C 1.507 177.811 176.300 0.007 0.000 1.133 454 D CA 2.226 56.221 54.000 -0.008 0.000 0.862 454 D CB -0.032 40.762 40.800 -0.011 0.000 1.179 454 D HN 0.650 nan 8.370 nan 0.000 0.474 455 G N 2.908 111.711 108.800 0.004 0.000 2.232 455 G HA2 -0.292 3.668 3.960 0.000 0.000 0.226 455 G HA3 -0.292 3.668 3.960 0.000 0.000 0.226 455 G C 1.037 175.953 174.900 0.027 0.000 0.996 455 G CA 0.567 45.672 45.100 0.008 0.000 0.626 455 G HN 0.557 nan 8.290 nan 0.000 0.509 456 Q N -0.063 119.776 119.800 0.065 0.000 2.123 456 Q HA 0.252 4.592 4.340 0.000 0.000 0.196 456 Q C 1.393 177.495 176.000 0.171 0.000 0.958 456 Q CA 0.872 56.756 55.803 0.134 0.000 0.841 456 Q CB 0.177 29.089 28.738 0.290 0.000 0.915 456 Q HN 0.722 nan 8.270 nan 0.000 0.455 457 I N 1.999 122.638 120.570 0.114 0.000 2.471 457 I HA 0.113 4.283 4.170 0.000 0.000 0.286 457 I C -0.255 175.876 176.117 0.023 0.000 1.079 457 I CA 0.107 61.454 61.300 0.078 0.000 1.398 457 I CB 0.728 38.702 38.000 -0.044 0.000 1.403 457 I HN -0.131 nan 8.210 nan 0.000 0.530 458 T N 5.984 120.553 114.554 0.024 0.000 2.797 458 T HA 0.514 4.864 4.350 0.000 0.000 0.279 458 T C -0.093 174.575 174.700 -0.053 0.000 0.991 458 T CA -0.537 61.549 62.100 -0.023 0.000 0.979 458 T CB 1.999 70.854 68.868 -0.023 0.000 0.943 458 T HN 0.396 nan 8.240 nan 0.000 0.444 459 V N 2.044 121.898 119.914 -0.100 0.000 2.378 459 V HA 0.805 4.925 4.120 0.000 0.000 0.288 459 V C 0.625 176.627 176.094 -0.153 0.000 1.016 459 V CA -0.651 61.546 62.300 -0.171 0.000 0.840 459 V CB 0.937 32.573 31.823 -0.312 0.000 0.994 459 V HN 1.013 nan 8.190 nan 0.000 0.431 460 G N 2.339 111.084 108.800 -0.092 0.000 3.410 460 G HA2 0.259 4.219 3.960 0.000 0.000 0.189 460 G HA3 0.259 4.219 3.960 0.000 0.000 0.189 460 G C -0.206 174.727 174.900 0.057 0.000 1.404 460 G CA -0.407 44.667 45.100 -0.043 0.000 0.898 460 G HN 0.506 nan 8.290 nan 0.000 0.650 461 Q N 0.968 120.797 119.800 0.048 0.000 2.269 461 Q HA 0.021 4.361 4.340 0.000 0.000 0.300 461 Q C 0.377 176.509 176.000 0.219 0.000 1.070 461 Q CA 0.226 56.089 55.803 0.100 0.000 0.957 461 Q CB 0.598 29.360 28.738 0.040 0.000 1.131 461 Q HN 0.397 nan 8.270 nan 0.000 0.377 462 R N 3.797 124.440 120.500 0.237 0.000 2.438 462 R HA 0.130 4.470 4.340 0.000 0.000 0.287 462 R C 1.042 177.359 176.300 0.028 0.000 1.077 462 R CA 0.147 56.306 56.100 0.099 0.000 1.034 462 R CB 0.229 30.567 30.300 0.065 0.000 0.993 462 R HN 0.773 nan 8.270 nan 0.000 0.459 463 I N -0.089 120.465 120.570 -0.026 0.000 4.439 463 I HA 0.488 4.658 4.170 0.000 0.000 0.331 463 I C 0.381 176.514 176.117 0.026 0.000 1.345 463 I CA -0.067 61.266 61.300 0.055 0.000 1.193 463 I CB 1.136 39.242 38.000 0.177 0.000 1.221 463 I HN 0.736 nan 8.210 nan 0.000 0.429 464 G N 0.853 109.629 108.800 -0.041 0.000 2.343 464 G HA2 0.260 4.220 3.960 0.000 0.000 0.289 464 G HA3 0.260 4.220 3.960 0.000 0.000 0.289 464 G C -1.577 173.293 174.900 -0.049 0.000 1.295 464 G CA -0.415 44.671 45.100 -0.022 0.000 0.869 464 G HN 0.043 nan 8.290 nan 0.000 0.522 465 S N -0.433 115.255 115.700 -0.021 0.000 2.437 465 S HA 0.763 5.233 4.470 0.000 0.000 0.305 465 S C 0.458 175.047 174.600 -0.018 0.000 1.109 465 S CA 0.079 58.267 58.200 -0.021 0.000 1.099 465 S CB 1.388 64.582 63.200 -0.011 0.000 1.004 465 S HN 1.336 nan 8.310 nan 0.000 0.475 466 G N 1.237 110.029 108.800 -0.014 0.000 2.537 466 G HA2 0.566 4.526 3.960 0.000 0.000 0.323 466 G HA3 0.566 4.526 3.960 0.000 0.000 0.323 466 G C -0.263 174.592 174.900 -0.076 0.000 1.207 466 G CA -0.930 44.152 45.100 -0.030 0.000 0.976 466 G HN 0.823 nan 8.290 nan 0.000 0.487 467 S N -0.241 115.359 115.700 -0.166 0.000 2.810 467 S HA -0.002 4.468 4.470 0.000 0.000 0.329 467 S C 0.113 174.558 174.600 -0.257 0.000 1.231 467 S CA -0.002 57.961 58.200 -0.396 0.000 1.042 467 S CB -0.885 62.026 63.200 -0.481 0.000 0.756 467 S HN 1.053 nan 8.310 nan 0.000 0.504 468 F N 1.523 121.492 119.950 0.032 0.000 2.093 468 F HA 0.013 4.540 4.527 0.000 0.000 0.169 468 F C 1.327 177.162 175.800 0.059 0.000 1.007 468 F CA 0.807 58.834 58.000 0.044 0.000 0.760 468 F CB -1.817 37.213 39.000 0.049 0.000 0.867 468 F HN 1.317 nan 8.300 nan 0.000 0.773 469 G N 1.294 110.209 108.800 0.192 0.000 2.340 469 G HA2 0.334 4.295 3.960 0.000 0.000 0.527 469 G HA3 0.334 4.295 3.960 0.000 0.000 0.527 469 G C -1.190 173.754 174.900 0.072 0.000 1.381 469 G CA -0.729 44.458 45.100 0.144 0.000 1.001 469 G HN 0.490 nan 8.290 nan 0.000 0.626 470 T N 0.291 114.875 114.554 0.050 0.000 2.797 470 T HA 0.633 4.983 4.350 0.000 0.000 0.279 470 T C 0.173 174.745 174.700 -0.213 0.000 0.991 470 T CA -0.437 61.605 62.100 -0.095 0.000 0.979 470 T CB 1.831 70.620 68.868 -0.132 0.000 0.943 470 T HN 0.724 nan 8.240 nan 0.000 0.444 471 V N 3.827 123.584 119.914 -0.263 0.000 2.617 471 V HA 0.587 4.707 4.120 0.000 0.000 0.298 471 V C -1.120 174.760 176.094 -0.357 0.000 1.048 471 V CA -0.496 61.711 62.300 -0.155 0.000 0.964 471 V CB 1.086 32.920 31.823 0.019 0.000 1.004 471 V HN 0.817 nan 8.190 nan 0.000 0.466 472 Y N 1.663 122.041 120.300 0.129 0.000 2.581 472 Y HA 0.478 5.028 4.550 0.000 0.000 0.345 472 Y C 0.013 175.971 175.900 0.096 0.000 1.036 472 Y CA -1.014 57.142 58.100 0.094 0.000 1.042 472 Y CB 1.694 40.181 38.460 0.045 0.000 1.289 472 Y HN 0.444 nan 8.280 nan 0.000 0.471 473 K N 0.932 121.393 120.400 0.102 0.000 2.185 473 K HA 0.728 5.048 4.320 0.000 0.000 0.271 473 K C -0.257 176.231 176.600 -0.186 0.000 1.013 473 K CA -0.149 55.929 56.287 -0.348 0.000 0.943 473 K CB 0.740 32.659 32.500 -0.968 0.000 0.998 473 K HN 0.944 nan 8.250 nan 0.000 0.468 474 G N 2.116 110.800 108.800 -0.194 0.000 2.687 474 G HA2 0.342 4.302 3.960 0.000 0.000 0.291 474 G HA3 0.342 4.302 3.960 0.000 0.000 0.291 474 G C -1.638 173.231 174.900 -0.052 0.000 1.420 474 G CA -0.678 44.374 45.100 -0.079 0.000 0.796 474 G HN 0.431 nan 8.290 nan 0.000 0.485 475 K N -0.281 120.119 120.400 -0.001 0.000 2.358 475 K HA 0.382 4.702 4.320 0.000 0.000 0.260 475 K C -1.985 174.700 176.600 0.141 0.000 0.956 475 K CA -0.549 55.758 56.287 0.033 0.000 0.834 475 K CB 2.799 35.289 32.500 -0.018 0.000 1.102 475 K HN 0.543 nan 8.250 nan 0.000 0.431 476 W N 4.532 125.787 121.300 -0.074 0.000 2.320 476 W HA 0.145 4.805 4.660 0.000 0.000 0.287 476 W C -0.647 175.817 176.519 -0.091 0.000 1.041 476 W CA -0.125 57.134 57.345 -0.143 0.000 1.148 476 W CB 0.059 29.472 29.460 -0.079 0.000 1.046 476 W HN 0.779 nan 8.180 nan 0.000 0.295 477 H N 2.060 120.937 119.070 -0.322 0.000 2.880 477 H HA -0.064 4.492 4.556 0.000 0.000 0.304 477 H C 0.672 175.935 175.328 -0.107 0.000 1.259 477 H CA 1.965 57.821 56.048 -0.319 0.000 1.153 477 H CB -1.286 28.140 29.762 -0.560 0.000 1.395 477 H HN 1.244 nan 8.280 nan 0.000 0.420 478 G N -0.184 108.631 108.800 0.025 0.000 2.541 478 G HA2 -0.111 3.849 3.960 0.000 0.000 0.686 478 G HA3 -0.111 3.849 3.960 0.000 0.000 0.686 478 G C -0.918 174.028 174.900 0.076 0.000 1.286 478 G CA -0.447 44.683 45.100 0.051 0.000 0.894 478 G HN 0.216 nan 8.290 nan 0.000 0.575 479 D N 0.423 120.861 120.400 0.064 0.000 2.520 479 D HA 0.349 4.989 4.640 0.000 0.000 0.243 479 D C 1.093 177.497 176.300 0.174 0.000 1.160 479 D CA 1.318 55.337 54.000 0.031 0.000 0.877 479 D CB 1.109 41.921 40.800 0.019 0.000 1.150 479 D HN 1.362 nan 8.370 nan 0.000 0.494 480 V N -1.237 118.765 119.914 0.146 0.000 3.141 480 V HA 0.900 5.020 4.120 0.000 0.000 0.312 480 V C -0.676 175.607 176.094 0.314 0.000 1.157 480 V CA -1.273 61.188 62.300 0.269 0.000 1.041 480 V CB 1.888 33.854 31.823 0.237 0.000 1.071 480 V HN 0.511 nan 8.190 nan 0.000 0.441 481 A N 1.076 124.128 122.820 0.385 0.000 2.317 481 A HA 0.857 5.177 4.320 0.000 0.000 0.327 481 A C -0.649 177.077 177.584 0.237 0.000 1.178 481 A CA -0.667 51.610 52.037 0.400 0.000 0.817 481 A CB 1.402 20.651 19.000 0.415 0.000 1.189 481 A HN 1.375 nan 8.150 nan 0.000 0.489 482 V N 2.585 122.644 119.914 0.242 0.000 2.409 482 V HA 0.433 4.553 4.120 0.000 0.000 0.291 482 V C -0.077 176.181 176.094 0.272 0.000 1.020 482 V CA -0.567 61.864 62.300 0.219 0.000 0.848 482 V CB 1.426 33.362 31.823 0.189 0.000 0.990 482 V HN 0.927 nan 8.190 nan 0.000 0.430 483 K N 5.827 126.359 120.400 0.221 0.000 2.367 483 K HA 0.668 4.988 4.320 0.000 0.000 0.263 483 K C -0.882 175.860 176.600 0.237 0.000 1.000 483 K CA -0.251 56.157 56.287 0.202 0.000 0.891 483 K CB 1.066 33.658 32.500 0.152 0.000 1.117 483 K HN 0.662 nan 8.250 nan 0.000 0.443 484 M N 6.343 126.095 119.600 0.252 0.000 2.072 484 M HA 0.291 4.771 4.480 0.000 0.000 0.331 484 M C -0.625 175.792 176.300 0.196 0.000 1.004 484 M CA -0.580 54.860 55.300 0.234 0.000 0.952 484 M CB 1.337 34.088 32.600 0.252 0.000 1.511 484 M HN 0.446 nan 8.290 nan 0.000 0.422 485 L N 4.389 125.729 121.223 0.195 0.000 2.796 485 L HA 0.355 4.695 4.340 0.000 0.000 0.235 485 L C 0.016 176.950 176.870 0.105 0.000 1.344 485 L CA -0.412 54.538 54.840 0.184 0.000 1.245 485 L CB -1.400 40.815 42.059 0.260 0.000 1.556 485 L HN 0.723 nan 8.230 nan 0.000 0.423 486 N N 0.345 119.100 118.700 0.091 0.000 2.504 486 N HA 0.560 5.300 4.740 0.000 0.000 0.268 486 N C -1.252 174.295 175.510 0.062 0.000 1.184 486 N CA -0.466 52.612 53.050 0.047 0.000 0.875 486 N CB 3.056 41.549 38.487 0.010 0.000 1.630 486 N HN -0.015 nan 8.380 nan 0.000 0.486 487 V N -2.352 117.586 119.914 0.041 0.000 3.181 487 V HA 0.755 4.875 4.120 0.000 0.000 0.308 487 V C 1.197 177.300 176.094 0.015 0.000 1.214 487 V CA 0.161 62.482 62.300 0.035 0.000 1.053 487 V CB 0.638 32.488 31.823 0.046 0.000 1.069 487 V HN 1.275 nan 8.190 nan 0.000 0.441 488 T N -0.669 113.892 114.554 0.011 0.000 13.443 488 T HA -0.234 4.116 4.350 0.000 0.000 0.405 488 T C 0.655 175.350 174.700 -0.009 0.000 1.454 488 T CA 1.969 64.070 62.100 0.001 0.000 2.265 488 T CB -2.023 66.846 68.868 0.002 0.000 2.683 488 T HN 2.833 nan 8.240 nan 0.000 0.391 489 A N 2.687 125.499 122.820 -0.012 0.000 2.356 489 A HA 0.830 5.150 4.320 0.000 0.000 0.323 489 A C -2.118 175.452 177.584 -0.024 0.000 1.119 489 A CA -1.364 50.659 52.037 -0.023 0.000 0.790 489 A CB 0.853 19.840 19.000 -0.022 0.000 1.273 489 A HN 0.930 nan 8.150 nan 0.000 0.452 490 P HA 0.293 nan 4.420 nan 0.000 0.275 490 P C -0.191 177.087 177.300 -0.036 0.000 1.266 490 P CA -0.043 63.033 63.100 -0.038 0.000 0.793 490 P CB 0.204 31.869 31.700 -0.059 0.000 1.074 491 T N 1.977 116.504 114.554 -0.044 0.000 2.899 491 T HA 0.183 4.533 4.350 0.000 0.000 0.295 491 T C -1.459 173.210 174.700 -0.052 0.000 1.033 491 T CA -0.835 61.234 62.100 -0.050 0.000 1.084 491 T CB -0.090 68.735 68.868 -0.072 0.000 0.979 491 T HN 0.394 nan 8.240 nan 0.000 0.532 492 P HA -0.024 nan 4.420 nan 0.000 0.252 492 P C 0.714 177.982 177.300 -0.053 0.000 1.265 492 P CA 0.496 63.572 63.100 -0.039 0.000 0.775 492 P CB 0.162 31.845 31.700 -0.028 0.000 1.128 493 Q N -0.287 119.464 119.800 -0.081 0.000 2.390 493 Q HA 0.004 4.344 4.340 0.000 0.000 0.216 493 Q C 1.958 177.851 176.000 -0.179 0.000 0.916 493 Q CA 0.889 56.618 55.803 -0.122 0.000 0.911 493 Q CB -0.704 27.948 28.738 -0.143 0.000 1.035 493 Q HN 0.073 nan 8.270 nan 0.000 0.541 494 Q N 0.267 119.961 119.800 -0.177 0.000 2.389 494 Q HA 0.118 4.458 4.340 0.000 0.000 0.204 494 Q C 1.766 177.745 176.000 -0.035 0.000 0.944 494 Q CA 0.431 56.126 55.803 -0.181 0.000 0.908 494 Q CB 0.062 28.717 28.738 -0.139 0.000 1.002 494 Q HN 0.324 nan 8.270 nan 0.000 0.493 495 L N 0.726 121.933 121.223 -0.027 0.000 2.261 495 L HA -0.211 4.129 4.340 0.000 0.000 0.216 495 L C 1.656 178.570 176.870 0.073 0.000 1.114 495 L CA 1.852 56.705 54.840 0.022 0.000 0.777 495 L CB -0.124 41.931 42.059 -0.006 0.000 0.910 495 L HN 0.274 nan 8.230 nan 0.000 0.440 496 Q N -0.517 119.297 119.800 0.022 0.000 2.204 496 Q HA 0.121 4.461 4.340 0.000 0.000 0.198 496 Q C 2.174 178.197 176.000 0.039 0.000 0.946 496 Q CA 1.578 57.394 55.803 0.021 0.000 0.859 496 Q CB -0.047 28.684 28.738 -0.013 0.000 0.946 496 Q HN 0.498 nan 8.270 nan 0.000 0.474 497 A N -0.364 122.483 122.820 0.044 0.000 1.969 497 A HA -0.127 4.193 4.320 0.000 0.000 0.218 497 A C 1.922 179.588 177.584 0.137 0.000 1.169 497 A CA 1.176 53.285 52.037 0.121 0.000 0.635 497 A CB -0.806 18.325 19.000 0.218 0.000 0.810 497 A HN 0.501 nan 8.150 nan 0.000 0.445 498 F N 0.548 120.514 119.950 0.025 0.000 2.060 498 F HA -0.092 4.435 4.527 0.000 0.000 0.295 498 F C 1.936 177.705 175.800 -0.052 0.000 1.120 498 F CA 1.977 59.982 58.000 0.009 0.000 1.205 498 F CB -0.024 38.983 39.000 0.012 0.000 0.986 498 F HN -0.038 nan 8.300 nan 0.000 0.470 499 K N 0.891 121.305 120.400 0.023 0.000 2.515 499 K HA -0.146 4.174 4.320 0.000 0.000 0.196 499 K C 1.500 177.981 176.600 -0.200 0.000 1.038 499 K CA 0.791 56.994 56.287 -0.140 0.000 0.967 499 K CB -0.830 31.686 32.500 0.026 0.000 0.780 499 K HN 0.388 nan 8.250 nan 0.000 0.483 500 N N 1.107 119.719 118.700 -0.146 0.000 2.197 500 N HA -0.124 4.616 4.740 0.000 0.000 0.184 500 N C 1.657 177.044 175.510 -0.204 0.000 1.030 500 N CA 1.358 54.329 53.050 -0.132 0.000 0.851 500 N CB 0.050 38.507 38.487 -0.051 0.000 1.003 500 N HN 0.230 nan 8.380 nan 0.000 0.430 501 E N -0.365 119.703 120.200 -0.220 0.000 2.110 501 E HA -0.109 4.241 4.350 0.000 0.000 0.193 501 E C 1.531 177.859 176.600 -0.454 0.000 0.988 501 E CA 1.037 57.291 56.400 -0.245 0.000 0.804 501 E CB 0.061 29.659 29.700 -0.169 0.000 0.745 501 E HN 0.170 nan 8.360 nan 0.000 0.458 502 V N 0.160 119.709 119.914 -0.609 0.000 2.809 502 V HA -0.093 4.027 4.120 0.000 0.000 0.256 502 V C 2.124 177.822 176.094 -0.660 0.000 1.080 502 V CA 1.614 63.443 62.300 -0.785 0.000 1.102 502 V CB -0.109 31.181 31.823 -0.889 0.000 0.705 502 V HN 0.473 nan 8.190 nan 0.000 0.475 503 G N -0.718 107.812 108.800 -0.450 0.000 2.539 503 G HA2 -0.034 3.927 3.960 0.000 0.000 0.215 503 G HA3 -0.034 3.927 3.960 0.000 0.000 0.215 503 G C 1.472 176.208 174.900 -0.273 0.000 1.141 503 G CA 0.912 45.830 45.100 -0.304 0.000 0.806 503 G HN 0.379 nan 8.290 nan 0.000 0.533 504 V N 0.743 120.474 119.914 -0.306 0.000 2.379 504 V HA 0.072 4.192 4.120 0.000 0.000 0.243 504 V C 2.751 178.585 176.094 -0.434 0.000 1.035 504 V CA 0.754 62.888 62.300 -0.277 0.000 1.035 504 V CB -0.400 31.315 31.823 -0.180 0.000 0.673 504 V HN 0.259 nan 8.190 nan 0.000 0.457 505 L N 0.722 121.573 121.223 -0.619 0.000 2.079 505 L HA -0.185 4.155 4.340 0.000 0.000 0.210 505 L C 2.655 179.180 176.870 -0.576 0.000 1.081 505 L CA 1.948 56.344 54.840 -0.740 0.000 0.752 505 L CB -0.470 41.085 42.059 -0.841 0.000 0.896 505 L HN 0.449 nan 8.230 nan 0.000 0.433 506 R N 0.010 120.123 120.500 -0.644 0.000 2.323 506 R HA -0.112 4.228 4.340 0.000 0.000 0.198 506 R C 1.746 177.980 176.300 -0.111 0.000 0.988 506 R CA 1.006 56.920 56.100 -0.310 0.000 1.041 506 R CB -0.137 30.037 30.300 -0.210 0.000 0.926 506 R HN 0.154 nan 8.270 nan 0.000 0.476 507 K N 0.507 120.813 120.400 -0.157 0.000 2.373 507 K HA 0.072 4.392 4.320 0.000 0.000 0.200 507 K C -0.560 176.017 176.600 -0.037 0.000 1.054 507 K CA 0.327 56.571 56.287 -0.072 0.000 1.065 507 K CB 0.950 33.394 32.500 -0.093 0.000 0.886 507 K HN 0.316 nan 8.250 nan 0.000 0.546 508 T N -0.661 113.851 114.554 -0.070 0.000 2.749 508 T HA 0.443 4.793 4.350 0.000 0.000 0.287 508 T C -0.218 174.535 174.700 0.088 0.000 0.970 508 T CA -0.786 61.366 62.100 0.087 0.000 0.980 508 T CB 1.421 70.243 68.868 -0.077 0.000 0.924 508 T HN -0.010 nan 8.240 nan 0.000 0.456 509 R N 2.535 123.149 120.500 0.190 0.000 2.487 509 R HA 0.354 4.695 4.340 0.000 0.000 0.288 509 R C -0.990 175.232 176.300 -0.130 0.000 1.394 509 R CA -0.668 55.446 56.100 0.024 0.000 1.155 509 R CB 0.583 30.905 30.300 0.036 0.000 1.156 509 R HN 0.760 nan 8.270 nan 0.000 0.553 510 H N 1.103 119.977 119.070 -0.327 0.000 3.046 510 H HA 0.065 4.621 4.556 0.000 0.000 0.361 510 H C 0.570 175.731 175.328 -0.279 0.000 1.235 510 H CA -0.446 55.301 56.048 -0.501 0.000 1.146 510 H CB 2.077 31.201 29.762 -1.063 0.000 1.859 510 H HN 0.198 nan 8.280 nan 0.000 0.548 511 V N 1.656 121.322 119.914 -0.414 0.000 2.667 511 V HA -0.029 4.091 4.120 0.000 0.000 0.252 511 V C 0.671 176.821 176.094 0.093 0.000 1.065 511 V CA 2.155 64.367 62.300 -0.147 0.000 1.083 511 V CB -0.427 31.256 31.823 -0.233 0.000 0.692 511 V HN 0.607 nan 8.190 nan 0.000 0.468 512 N N 0.200 119.159 118.700 0.433 0.000 2.236 512 N HA 0.309 5.050 4.740 0.000 0.000 0.196 512 N C -0.189 175.366 175.510 0.074 0.000 1.114 512 N CA -0.163 52.981 53.050 0.157 0.000 0.859 512 N CB 0.373 38.907 38.487 0.078 0.000 0.982 512 N HN 0.376 nan 8.380 nan 0.000 0.493 513 I N 1.541 122.168 120.570 0.096 0.000 2.353 513 I HA 0.189 4.359 4.170 0.000 0.000 0.293 513 I C 0.256 176.401 176.117 0.047 0.000 0.992 513 I CA -1.261 60.099 61.300 0.100 0.000 1.268 513 I CB 0.621 38.675 38.000 0.091 0.000 1.387 513 I HN -0.006 nan 8.210 nan 0.000 0.478 514 L N 6.445 127.709 121.223 0.068 0.000 2.525 514 L HA 0.018 4.359 4.340 0.000 0.000 0.278 514 L C -0.223 176.616 176.870 -0.052 0.000 1.218 514 L CA 0.147 54.975 54.840 -0.020 0.000 0.878 514 L CB 0.237 42.283 42.059 -0.021 0.000 1.127 514 L HN 0.493 nan 8.230 nan 0.000 0.492 515 L N 6.419 127.599 121.223 -0.072 0.000 2.278 515 L HA 0.302 4.642 4.340 0.000 0.000 0.287 515 L C -0.708 176.151 176.870 -0.019 0.000 1.072 515 L CA 0.125 54.928 54.840 -0.061 0.000 0.819 515 L CB 0.208 42.216 42.059 -0.085 0.000 1.176 515 L HN 0.536 nan 8.230 nan 0.000 0.435 516 F N 5.789 125.618 119.950 -0.201 0.000 2.456 516 F HA 0.285 4.812 4.527 0.000 0.000 0.358 516 F C 0.732 176.391 175.800 -0.235 0.000 1.095 516 F CA -0.089 57.776 58.000 -0.226 0.000 1.216 516 F CB 1.074 39.891 39.000 -0.306 0.000 1.125 516 F HN 0.717 nan 8.300 nan 0.000 0.549 517 M N 3.542 122.730 119.600 -0.687 0.000 2.638 517 M HA 0.382 4.862 4.480 0.000 0.000 0.256 517 M C 0.577 176.326 176.300 -0.918 0.000 1.282 517 M CA 0.641 55.572 55.300 -0.614 0.000 1.155 517 M CB 0.668 33.192 32.600 -0.126 0.000 1.345 517 M HN 0.818 nan 8.290 nan 0.000 0.523 518 G N -0.607 107.517 108.800 -1.127 0.000 2.315 518 G HA2 0.320 4.280 3.960 0.000 0.000 0.294 518 G HA3 0.320 4.280 3.960 0.000 0.000 0.294 518 G C -2.339 172.607 174.900 0.077 0.000 1.300 518 G CA -0.795 43.945 45.100 -0.600 0.000 0.843 518 G HN 0.231 nan 8.290 nan 0.000 0.527 519 Y N -1.289 119.081 120.300 0.115 0.000 2.524 519 Y HA 0.873 5.423 4.550 0.000 0.000 0.347 519 Y C -0.369 175.626 175.900 0.158 0.000 1.005 519 Y CA -1.048 57.188 58.100 0.228 0.000 1.025 519 Y CB 2.105 40.766 38.460 0.335 0.000 1.275 519 Y HN 0.892 nan 8.280 nan 0.000 0.460 520 S N 0.830 116.682 115.700 0.254 0.000 2.521 520 S HA 0.500 4.970 4.470 0.000 0.000 0.295 520 S C 0.210 174.897 174.600 0.145 0.000 1.098 520 S CA 0.096 58.336 58.200 0.066 0.000 0.999 520 S CB 1.294 64.478 63.200 -0.026 0.000 1.034 520 S HN 1.090 nan 8.310 nan 0.000 0.483 521 T N 1.961 116.560 114.554 0.075 0.000 2.969 521 T HA 0.291 4.641 4.350 0.000 0.000 0.250 521 T C 1.231 175.910 174.700 -0.036 0.000 1.021 521 T CA -0.153 61.941 62.100 -0.010 0.000 1.003 521 T CB -0.100 68.806 68.868 0.063 0.000 1.040 521 T HN 0.555 nan 8.240 nan 0.000 0.492 522 K N 1.911 122.299 120.400 -0.020 0.000 1.991 522 K HA 0.081 4.401 4.320 0.000 0.000 0.207 522 K C -0.277 176.308 176.600 -0.026 0.000 1.045 522 K CA 1.412 57.687 56.287 -0.020 0.000 0.937 522 K CB -0.841 31.648 32.500 -0.018 0.000 0.720 522 K HN 0.350 nan 8.250 nan 0.000 0.438 523 P HA -0.017 nan 4.420 nan 0.000 0.219 523 P C -0.058 177.222 177.300 -0.034 0.000 1.154 523 P CA 1.077 64.160 63.100 -0.029 0.000 0.826 523 P CB 0.498 32.180 31.700 -0.029 0.000 0.795 524 Q N -1.547 118.229 119.800 -0.040 0.000 2.575 524 Q HA 0.457 4.797 4.340 0.000 0.000 0.290 524 Q C -1.117 174.831 176.000 -0.086 0.000 0.963 524 Q CA -0.761 55.012 55.803 -0.051 0.000 0.783 524 Q CB 1.833 30.559 28.738 -0.021 0.000 1.467 524 Q HN -0.098 nan 8.270 nan 0.000 0.402 525 L N 1.625 122.746 121.223 -0.169 0.000 2.369 525 L HA 0.687 5.028 4.340 0.000 0.000 0.279 525 L C -0.492 176.360 176.870 -0.031 0.000 1.108 525 L CA -0.237 54.376 54.840 -0.378 0.000 0.852 525 L CB 0.242 41.822 42.059 -0.798 0.000 1.169 525 L HN 0.632 nan 8.230 nan 0.000 0.452 526 A N 5.564 128.519 122.820 0.226 0.000 2.486 526 A HA 0.722 5.042 4.320 0.000 0.000 0.300 526 A C -0.808 177.047 177.584 0.452 0.000 1.048 526 A CA -0.532 51.704 52.037 0.332 0.000 0.696 526 A CB 1.372 20.472 19.000 0.167 0.000 1.278 526 A HN 0.608 nan 8.150 nan 0.000 0.405 527 I N 2.422 123.200 120.570 0.347 0.000 2.321 527 I HA 0.324 4.494 4.170 0.000 0.000 0.291 527 I C -0.571 175.657 176.117 0.184 0.000 0.998 527 I CA -0.794 60.665 61.300 0.265 0.000 1.227 527 I CB 1.594 39.683 38.000 0.149 0.000 1.368 527 I HN 0.296 nan 8.210 nan 0.000 0.466 528 V N 5.828 125.814 119.914 0.119 0.000 2.383 528 V HA 0.378 4.498 4.120 0.000 0.000 0.275 528 V C 0.496 176.609 176.094 0.031 0.000 1.036 528 V CA -0.203 62.102 62.300 0.009 0.000 0.889 528 V CB 1.479 33.170 31.823 -0.219 0.000 0.985 528 V HN 0.904 nan 8.190 nan 0.000 0.459 529 T N 1.885 116.486 114.554 0.079 0.000 2.907 529 T HA 0.580 4.930 4.350 0.000 0.000 0.290 529 T C -0.180 174.573 174.700 0.089 0.000 1.066 529 T CA -0.848 61.289 62.100 0.062 0.000 1.012 529 T CB 1.717 70.617 68.868 0.052 0.000 1.184 529 T HN 0.734 nan 8.240 nan 0.000 0.522 530 Q N 0.684 120.516 119.800 0.053 0.000 2.624 530 Q HA 0.034 4.374 4.340 0.000 0.000 0.256 530 Q C -0.662 175.435 176.000 0.162 0.000 1.119 530 Q CA -0.613 55.243 55.803 0.089 0.000 0.995 530 Q CB 0.627 29.359 28.738 -0.009 0.000 1.318 530 Q HN 0.787 nan 8.270 nan 0.000 0.534 531 W N 0.840 122.150 121.300 0.016 0.000 2.606 531 W HA 0.491 5.151 4.660 0.000 0.000 0.332 531 W C -1.914 174.655 176.519 0.083 0.000 1.052 531 W CA -1.198 56.170 57.345 0.039 0.000 1.223 531 W CB 1.860 31.362 29.460 0.071 0.000 1.383 531 W HN 0.675 nan 8.180 nan 0.000 0.524 532 C N 5.187 123.984 119.300 -0.839 0.000 2.335 532 C HA 0.171 4.631 4.460 0.000 0.000 0.318 532 C C 0.262 174.888 174.990 -0.606 0.000 1.150 532 C CA -0.584 58.214 59.018 -0.366 0.000 1.466 532 C CB -0.004 27.650 27.740 -0.143 0.000 2.024 532 C HN 0.614 nan 8.230 nan 0.000 0.429 533 E N 1.697 121.762 120.200 -0.226 0.000 2.384 533 E HA 0.493 4.843 4.350 0.000 0.000 0.266 533 E C 0.793 177.376 176.600 -0.030 0.000 1.012 533 E CA 1.831 58.236 56.400 0.009 0.000 0.901 533 E CB 0.372 30.178 29.700 0.177 0.000 0.967 533 E HN 1.044 nan 8.360 nan 0.000 0.435 534 G N 1.657 110.469 108.800 0.020 0.000 2.280 534 G HA2 0.141 4.101 3.960 0.000 0.000 0.277 534 G HA3 0.141 4.101 3.960 0.000 0.000 0.277 534 G C -0.584 174.355 174.900 0.064 0.000 1.288 534 G CA -0.254 44.891 45.100 0.076 0.000 1.075 534 G HN 0.670 nan 8.290 nan 0.000 0.480 535 S N -1.739 114.047 115.700 0.142 0.000 2.819 535 S HA 0.828 5.298 4.470 0.000 0.000 0.299 535 S C 0.009 174.557 174.600 -0.086 0.000 1.192 535 S CA 0.319 58.509 58.200 -0.017 0.000 0.847 535 S CB 1.135 64.200 63.200 -0.225 0.000 1.224 535 S HN 1.995 nan 8.310 nan 0.000 0.537 536 S N 1.031 116.546 115.700 -0.308 0.000 2.562 536 S HA 0.375 4.845 4.470 0.000 0.000 0.275 536 S C 0.958 175.538 174.600 -0.033 0.000 1.281 536 S CA -0.545 57.349 58.200 -0.510 0.000 1.045 536 S CB 0.833 63.691 63.200 -0.570 0.000 0.962 536 S HN 0.622 nan 8.310 nan 0.000 0.503 537 L N 2.735 123.937 121.223 -0.035 0.000 2.189 537 L HA -0.062 4.278 4.340 0.000 0.000 0.214 537 L C 1.855 178.783 176.870 0.096 0.000 1.097 537 L CA 1.805 56.697 54.840 0.086 0.000 0.764 537 L CB -1.317 40.744 42.059 0.003 0.000 0.900 537 L HN 0.934 nan 8.230 nan 0.000 0.436 538 Y N -0.970 119.304 120.300 -0.043 0.000 2.114 538 Y HA -0.309 4.241 4.550 0.000 0.000 0.284 538 Y C 2.827 178.720 175.900 -0.011 0.000 1.143 538 Y CA 2.157 60.256 58.100 -0.002 0.000 1.135 538 Y CB -0.433 38.055 38.460 0.046 0.000 0.980 538 Y HN 0.382 nan 8.280 nan 0.000 0.499 539 H N -0.544 118.500 119.070 -0.043 0.000 2.289 539 H HA -0.238 4.318 4.556 0.000 0.000 0.296 539 H C 2.157 177.336 175.328 -0.248 0.000 1.091 539 H CA 2.354 58.298 56.048 -0.174 0.000 1.274 539 H CB -0.453 29.215 29.762 -0.156 0.000 1.364 539 H HN 0.504 nan 8.280 nan 0.000 0.490 540 H N -0.346 118.698 119.070 -0.045 0.000 2.353 540 H HA -0.137 4.419 4.556 0.000 0.000 0.298 540 H C 2.357 177.526 175.328 -0.266 0.000 1.103 540 H CA 1.390 57.375 56.048 -0.104 0.000 1.293 540 H CB 0.124 29.943 29.762 0.095 0.000 1.372 540 H HN 0.262 nan 8.280 nan 0.000 0.501 541 L N -0.458 120.611 121.223 -0.255 0.000 2.249 541 L HA -0.047 4.293 4.340 0.000 0.000 0.207 541 L C 1.468 178.016 176.870 -0.537 0.000 1.090 541 L CA 1.433 55.986 54.840 -0.478 0.000 0.802 541 L CB -0.190 41.424 42.059 -0.741 0.000 0.947 541 L HN 0.331 nan 8.230 nan 0.000 0.453 542 H N -2.760 116.103 119.070 -0.346 0.000 3.233 542 H HA 0.342 4.898 4.556 0.000 0.000 0.263 542 H C 1.200 176.288 175.328 -0.398 0.000 1.168 542 H CA -0.032 55.778 56.048 -0.397 0.000 1.159 542 H CB 1.463 30.873 29.762 -0.586 0.000 1.593 542 H HN 0.048 nan 8.280 nan 0.000 0.580 543 I N 0.467 120.815 120.570 -0.369 0.000 3.518 543 I HA 0.012 4.182 4.170 0.000 0.000 0.260 543 I C 2.211 178.128 176.117 -0.333 0.000 1.148 543 I CA 0.497 61.580 61.300 -0.362 0.000 1.440 543 I CB -0.579 37.093 38.000 -0.548 0.000 1.485 543 I HN 0.058 nan 8.210 nan 0.000 0.456 544 I N -0.776 119.532 120.570 -0.438 0.000 3.603 544 I HA 0.207 4.377 4.170 0.000 0.000 0.297 544 I C -0.278 175.712 176.117 -0.211 0.000 1.269 544 I CA 0.323 61.451 61.300 -0.287 0.000 1.361 544 I CB -0.274 37.557 38.000 -0.281 0.000 1.063 544 I HN 0.222 nan 8.210 nan 0.000 0.448 545 E N 2.379 122.443 120.200 -0.227 0.000 2.302 545 E HA -0.142 4.208 4.350 0.000 0.000 0.186 545 E C -0.367 176.111 176.600 -0.204 0.000 1.444 545 E CA 0.367 56.654 56.400 -0.187 0.000 0.671 545 E CB -1.635 27.984 29.700 -0.136 0.000 1.122 545 E HN 0.515 nan 8.360 nan 0.000 0.366 546 T N 1.363 115.766 114.554 -0.252 0.000 2.926 546 T HA 0.190 4.540 4.350 0.000 0.000 0.307 546 T C 0.490 174.894 174.700 -0.492 0.000 1.059 546 T CA 0.095 61.961 62.100 -0.390 0.000 1.122 546 T CB 0.567 69.112 68.868 -0.539 0.000 0.972 546 T HN 0.122 nan 8.240 nan 0.000 0.545 547 K N 2.632 122.755 120.400 -0.461 0.000 2.530 547 K HA 0.350 4.670 4.320 0.000 0.000 0.230 547 K C -0.846 175.587 176.600 -0.278 0.000 1.002 547 K CA -0.214 55.887 56.287 -0.311 0.000 1.014 547 K CB 0.588 32.989 32.500 -0.165 0.000 1.286 547 K HN 0.435 nan 8.250 nan 0.000 0.480 548 F N 1.247 121.160 119.950 -0.062 0.000 2.418 548 F HA 0.130 4.657 4.527 0.000 0.000 0.341 548 F C 1.253 177.021 175.800 -0.053 0.000 1.120 548 F CA -0.690 57.271 58.000 -0.065 0.000 1.232 548 F CB 0.639 39.587 39.000 -0.087 0.000 1.175 548 F HN 0.335 nan 8.300 nan 0.000 0.569 549 E N 1.030 121.323 120.200 0.154 0.000 2.425 549 E HA -0.069 4.281 4.350 0.000 0.000 0.258 549 E C 0.946 177.584 176.600 0.063 0.000 1.151 549 E CA -0.112 56.332 56.400 0.072 0.000 0.958 549 E CB 0.350 30.079 29.700 0.047 0.000 0.968 549 E HN 0.596 nan 8.360 nan 0.000 0.451 550 M N 1.456 121.073 119.600 0.028 0.000 2.117 550 M HA -0.081 4.399 4.480 0.000 0.000 0.262 550 M C 1.160 177.459 176.300 -0.001 0.000 1.065 550 M CA 1.559 56.866 55.300 0.012 0.000 1.114 550 M CB -0.176 32.425 32.600 0.002 0.000 1.361 550 M HN 0.625 nan 8.290 nan 0.000 0.408 551 I N -0.080 120.490 120.570 -0.000 0.000 2.286 551 I HA -0.266 3.904 4.170 0.000 0.000 0.248 551 I C 2.390 178.489 176.117 -0.031 0.000 1.115 551 I CA 1.325 62.619 61.300 -0.011 0.000 1.392 551 I CB -0.945 37.051 38.000 -0.005 0.000 1.065 551 I HN 0.239 nan 8.210 nan 0.000 0.418 552 K N 0.588 120.967 120.400 -0.033 0.000 2.026 552 K HA -0.077 4.243 4.320 0.000 0.000 0.208 552 K C 2.138 178.638 176.600 -0.168 0.000 1.048 552 K CA 1.420 57.646 56.287 -0.101 0.000 0.929 552 K CB -0.511 31.942 32.500 -0.078 0.000 0.713 552 K HN 0.296 nan 8.250 nan 0.000 0.439 553 L N 0.801 121.956 121.223 -0.114 0.000 1.971 553 L HA -0.234 4.106 4.340 0.000 0.000 0.215 553 L C 2.494 179.308 176.870 -0.093 0.000 1.072 553 L CA 1.478 56.246 54.840 -0.120 0.000 0.758 553 L CB -0.622 41.414 42.059 -0.038 0.000 0.889 553 L HN 0.178 nan 8.230 nan 0.000 0.433 554 I N -0.154 120.385 120.570 -0.051 0.000 2.399 554 I HA -0.324 3.846 4.170 0.000 0.000 0.254 554 I C 2.060 178.162 176.117 -0.025 0.000 1.146 554 I CA 1.512 62.797 61.300 -0.024 0.000 1.412 554 I CB -0.443 37.552 38.000 -0.008 0.000 1.076 554 I HN 0.378 nan 8.210 nan 0.000 0.432 555 D N 1.298 121.665 120.400 -0.056 0.000 2.110 555 D HA -0.100 4.540 4.640 0.000 0.000 0.202 555 D C 2.226 178.487 176.300 -0.064 0.000 0.975 555 D CA 1.017 54.986 54.000 -0.053 0.000 0.839 555 D CB 0.027 40.785 40.800 -0.070 0.000 0.996 555 D HN 0.194 nan 8.370 nan 0.000 0.464 556 I N 0.761 121.253 120.570 -0.131 0.000 2.181 556 I HA -0.363 3.807 4.170 0.000 0.000 0.247 556 I C 2.397 178.484 176.117 -0.051 0.000 1.081 556 I CA 1.312 62.528 61.300 -0.141 0.000 1.340 556 I CB -0.416 37.427 38.000 -0.261 0.000 1.036 556 I HN 0.085 nan 8.210 nan 0.000 0.417 557 A N 0.483 123.286 122.820 -0.028 0.000 1.877 557 A HA -0.238 4.082 4.320 0.000 0.000 0.216 557 A C 2.488 180.174 177.584 0.170 0.000 1.186 557 A CA 1.692 53.767 52.037 0.063 0.000 0.620 557 A CB -0.629 18.395 19.000 0.041 0.000 0.822 557 A HN 0.340 nan 8.150 nan 0.000 0.443 558 R N -0.602 119.953 120.500 0.092 0.000 2.075 558 R HA -0.146 4.194 4.340 0.000 0.000 0.232 558 R C 2.396 178.724 176.300 0.047 0.000 1.126 558 R CA 1.740 57.889 56.100 0.081 0.000 0.963 558 R CB -0.299 30.026 30.300 0.041 0.000 0.858 558 R HN 0.713 nan 8.270 nan 0.000 0.435 559 Q N -0.789 119.027 119.800 0.026 0.000 2.050 559 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 559 Q C 2.033 178.032 176.000 -0.003 0.000 0.980 559 Q CA 2.164 57.972 55.803 0.009 0.000 0.840 559 Q CB -0.083 28.656 28.738 0.002 0.000 0.898 559 Q HN 0.334 nan 8.270 nan 0.000 0.424 560 T N 0.935 115.514 114.554 0.043 0.000 2.665 560 T HA -0.236 4.114 4.350 0.000 0.000 0.268 560 T C 1.825 176.506 174.700 -0.032 0.000 1.035 560 T CA 1.396 63.535 62.100 0.065 0.000 1.151 560 T CB -0.350 68.633 68.868 0.192 0.000 0.862 560 T HN 0.429 nan 8.240 nan 0.000 0.438 561 A N 1.010 123.843 122.820 0.023 0.000 1.877 561 A HA -0.188 4.132 4.320 0.000 0.000 0.216 561 A C 2.255 179.575 177.584 -0.441 0.000 1.186 561 A CA 2.122 53.943 52.037 -0.361 0.000 0.620 561 A CB -0.822 18.112 19.000 -0.110 0.000 0.822 561 A HN 0.457 nan 8.150 nan 0.000 0.443 562 Q N -0.107 119.569 119.800 -0.208 0.000 2.030 562 Q HA -0.072 4.268 4.340 0.000 0.000 0.204 562 Q C 1.996 177.813 176.000 -0.305 0.000 0.986 562 Q CA 2.489 58.183 55.803 -0.182 0.000 0.843 562 Q CB -1.172 27.531 28.738 -0.058 0.000 0.904 562 Q HN 0.498 nan 8.270 nan 0.000 0.420 563 G N 0.337 108.950 108.800 -0.312 0.000 2.514 563 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 563 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 563 G C 1.343 176.041 174.900 -0.337 0.000 1.198 563 G CA 1.445 46.327 45.100 -0.364 0.000 0.780 563 G HN 0.319 nan 8.290 nan 0.000 0.565 564 M N 0.868 120.177 119.600 -0.486 0.000 2.108 564 M HA -0.110 4.370 4.480 0.000 0.000 0.257 564 M C 2.088 177.905 176.300 -0.805 0.000 1.071 564 M CA 1.690 56.539 55.300 -0.751 0.000 1.093 564 M CB -1.163 30.613 32.600 -1.373 0.000 1.345 564 M HN 0.292 nan 8.290 nan 0.000 0.403 565 D N -0.552 119.402 120.400 -0.743 0.000 2.104 565 D HA -0.231 4.409 4.640 0.000 0.000 0.194 565 D C 1.921 178.107 176.300 -0.189 0.000 0.994 565 D CA 1.361 55.124 54.000 -0.395 0.000 0.830 565 D CB -0.337 40.327 40.800 -0.227 0.000 0.959 565 D HN 0.367 nan 8.370 nan 0.000 0.452 566 Y N 1.094 121.218 120.300 -0.294 0.000 2.014 566 Y HA -0.257 4.293 4.550 0.000 0.000 0.272 566 Y C 2.298 178.136 175.900 -0.104 0.000 1.164 566 Y CA 1.894 59.876 58.100 -0.196 0.000 1.114 566 Y CB -0.818 37.440 38.460 -0.338 0.000 0.961 566 Y HN 0.042 nan 8.280 nan 0.000 0.489 567 L N -0.818 120.337 121.223 -0.114 0.000 1.997 567 L HA -0.368 3.972 4.340 0.000 0.000 0.216 567 L C 2.527 179.419 176.870 0.036 0.000 1.074 567 L CA 2.142 56.953 54.840 -0.049 0.000 0.763 567 L CB -0.993 41.145 42.059 0.131 0.000 0.890 567 L HN 0.428 nan 8.230 nan 0.000 0.434 568 H N -1.000 117.993 119.070 -0.127 0.000 2.456 568 H HA -0.104 4.452 4.556 0.000 0.000 0.296 568 H C 2.252 177.405 175.328 -0.292 0.000 1.079 568 H CA 0.513 56.413 56.048 -0.246 0.000 1.322 568 H CB 0.190 29.665 29.762 -0.478 0.000 1.388 568 H HN 0.433 nan 8.280 nan 0.000 0.538 569 A N 1.354 124.109 122.820 -0.109 0.000 1.929 569 A HA -0.103 4.217 4.320 0.000 0.000 0.216 569 A C 1.838 179.361 177.584 -0.102 0.000 1.176 569 A CA 0.972 52.940 52.037 -0.115 0.000 0.628 569 A CB -0.035 18.899 19.000 -0.108 0.000 0.816 569 A HN 0.253 nan 8.150 nan 0.000 0.444 570 K N 0.263 120.563 120.400 -0.167 0.000 2.504 570 K HA 0.220 4.540 4.320 0.000 0.000 0.199 570 K C 0.036 176.624 176.600 -0.020 0.000 1.028 570 K CA 0.454 56.657 56.287 -0.140 0.000 1.164 570 K CB -0.009 32.320 32.500 -0.286 0.000 0.877 570 K HN 0.270 nan 8.250 nan 0.000 0.508 571 S N 0.862 116.607 115.700 0.075 0.000 3.587 571 S HA -0.153 4.317 4.470 0.000 0.000 0.337 571 S C 0.091 174.796 174.600 0.175 0.000 1.119 571 S CA 0.409 58.733 58.200 0.206 0.000 0.976 571 S CB -1.283 61.990 63.200 0.122 0.000 0.922 571 S HN 0.365 nan 8.310 nan 0.000 0.503 572 I N 1.458 122.142 120.570 0.190 0.000 2.331 572 I HA 0.410 4.580 4.170 0.000 0.000 0.292 572 I C 0.376 176.677 176.117 0.306 0.000 0.998 572 I CA -0.252 61.155 61.300 0.179 0.000 1.267 572 I CB 1.095 39.181 38.000 0.144 0.000 1.386 572 I HN 0.198 nan 8.210 nan 0.000 0.476 573 I N 5.892 126.573 120.570 0.185 0.000 2.362 573 I HA 0.150 4.320 4.170 0.000 0.000 0.289 573 I C 1.033 177.222 176.117 0.121 0.000 0.994 573 I CA -0.490 60.927 61.300 0.195 0.000 1.158 573 I CB 1.656 39.667 38.000 0.019 0.000 1.315 573 I HN 0.681 nan 8.210 nan 0.000 0.451 574 H N 7.035 126.162 119.070 0.096 0.000 2.343 574 H HA 0.048 4.604 4.556 0.000 0.000 0.303 574 H C 1.069 176.302 175.328 -0.158 0.000 1.068 574 H CA 1.613 57.615 56.048 -0.075 0.000 1.359 574 H CB 0.452 30.145 29.762 -0.115 0.000 1.402 574 H HN 0.616 nan 8.280 nan 0.000 0.515 575 R N -0.579 119.988 120.500 0.111 0.000 3.977 575 R HA -0.211 4.129 4.340 0.000 0.000 0.428 575 R C -0.524 175.762 176.300 -0.023 0.000 1.079 575 R CA 1.267 57.266 56.100 -0.168 0.000 1.269 575 R CB -1.407 28.578 30.300 -0.526 0.000 1.856 575 R HN 0.414 nan 8.270 nan 0.000 0.551 576 D N -0.480 120.066 120.400 0.244 0.000 3.285 576 D HA 0.156 4.796 4.640 0.000 0.000 0.314 576 D C -0.634 175.471 176.300 -0.325 0.000 1.601 576 D CA -0.273 53.745 54.000 0.029 0.000 0.772 576 D CB 0.424 41.241 40.800 0.028 0.000 1.312 576 D HN 0.120 nan 8.370 nan 0.000 0.550 577 L N 1.896 122.747 121.223 -0.620 0.000 2.490 577 L HA 0.251 4.592 4.340 0.000 0.000 0.274 577 L C -0.427 176.121 176.870 -0.535 0.000 1.201 577 L CA 0.832 55.227 54.840 -0.743 0.000 0.869 577 L CB 0.116 41.942 42.059 -0.389 0.000 1.123 577 L HN 0.227 nan 8.230 nan 0.000 0.484 578 K N 0.289 120.303 120.400 -0.643 0.000 2.653 578 K HA 0.124 4.444 4.320 0.000 0.000 0.274 578 K C 0.410 176.595 176.600 -0.693 0.000 0.974 578 K CA -0.173 55.433 56.287 -1.135 0.000 0.868 578 K CB 0.684 32.066 32.500 -1.862 0.000 1.408 578 K HN 0.380 nan 8.250 nan 0.000 0.397 579 S N 0.722 116.166 115.700 -0.428 0.000 2.428 579 S HA -0.298 4.172 4.470 0.000 0.000 0.240 579 S C 1.323 175.847 174.600 -0.127 0.000 1.036 579 S CA 1.605 59.775 58.200 -0.050 0.000 1.009 579 S CB -0.764 62.629 63.200 0.320 0.000 0.803 579 S HN 0.641 nan 8.310 nan 0.000 0.486 580 N N 2.510 121.016 118.700 -0.324 0.000 2.149 580 N HA -0.061 4.679 4.740 0.000 0.000 0.188 580 N C 0.588 175.934 175.510 -0.273 0.000 1.019 580 N CA 1.386 54.240 53.050 -0.326 0.000 0.857 580 N CB -0.422 37.788 38.487 -0.462 0.000 0.997 580 N HN 0.477 nan 8.380 nan 0.000 0.426 581 N N 0.229 118.786 118.700 -0.238 0.000 2.235 581 N HA 0.227 4.967 4.740 0.000 0.000 0.209 581 N C -0.312 175.229 175.510 0.053 0.000 1.122 581 N CA 0.053 53.077 53.050 -0.044 0.000 0.845 581 N CB 0.915 39.345 38.487 -0.095 0.000 1.004 581 N HN 0.231 nan 8.380 nan 0.000 0.499 582 I N 0.844 121.365 120.570 -0.082 0.000 2.339 582 I HA 0.293 4.463 4.170 0.000 0.000 0.290 582 I C -0.767 175.308 176.117 -0.069 0.000 0.994 582 I CA -0.623 60.682 61.300 0.007 0.000 1.191 582 I CB 0.807 38.784 38.000 -0.039 0.000 1.343 582 I HN -0.225 nan 8.210 nan 0.000 0.458 583 F N 6.204 126.155 119.950 0.002 0.000 2.458 583 F HA 0.460 4.988 4.527 0.000 0.000 0.336 583 F C -0.053 175.761 175.800 0.024 0.000 1.114 583 F CA -0.575 57.435 58.000 0.016 0.000 0.987 583 F CB 1.522 40.514 39.000 -0.013 0.000 1.130 583 F HN 0.179 nan 8.300 nan 0.000 0.458 584 L N 4.464 125.780 121.223 0.155 0.000 2.270 584 L HA 0.238 4.578 4.340 0.000 0.000 0.286 584 L C 0.022 176.983 176.870 0.153 0.000 1.059 584 L CA -0.385 54.510 54.840 0.092 0.000 0.839 584 L CB 0.323 42.361 42.059 -0.034 0.000 1.221 584 L HN 0.600 nan 8.230 nan 0.000 0.431 585 H N 6.238 125.336 119.070 0.048 0.000 2.800 585 H HA 0.041 4.597 4.556 0.000 0.000 0.291 585 H C -0.020 175.323 175.328 0.023 0.000 1.076 585 H CA -0.129 55.935 56.048 0.027 0.000 1.452 585 H CB 0.777 30.541 29.762 0.004 0.000 1.461 585 H HN 0.652 nan 8.280 nan 0.000 0.488 586 E N 3.852 123.826 120.200 -0.377 0.000 2.494 586 E HA -0.255 4.095 4.350 0.000 0.000 0.249 586 E C -0.460 176.079 176.600 -0.102 0.000 1.184 586 E CA 1.076 57.314 56.400 -0.269 0.000 0.727 586 E CB -1.023 28.424 29.700 -0.422 0.000 1.281 586 E HN 0.868 nan 8.360 nan 0.000 0.405 587 D N -1.123 119.260 120.400 -0.028 0.000 2.746 587 D HA -0.206 4.434 4.640 0.000 0.000 0.236 587 D C 0.973 177.243 176.300 -0.051 0.000 1.129 587 D CA 1.352 55.345 54.000 -0.012 0.000 0.691 587 D CB -0.982 39.852 40.800 0.057 0.000 1.077 587 D HN 0.442 nan 8.370 nan 0.000 0.432 588 L N -5.109 116.081 121.223 -0.055 0.000 4.379 588 L HA 0.229 4.569 4.340 0.000 0.000 0.437 588 L C -0.065 176.788 176.870 -0.029 0.000 0.984 588 L CA 0.423 55.228 54.840 -0.057 0.000 1.693 588 L CB -0.507 41.532 42.059 -0.034 0.000 1.966 588 L HN -0.091 nan 8.230 nan 0.000 0.629 589 T N 2.173 116.745 114.554 0.029 0.000 2.812 589 T HA 0.717 5.067 4.350 0.000 0.000 0.282 589 T C -0.161 174.585 174.700 0.077 0.000 0.990 589 T CA -0.330 61.808 62.100 0.063 0.000 0.960 589 T CB 2.900 71.845 68.868 0.129 0.000 0.948 589 T HN -0.021 nan 8.240 nan 0.000 0.438 590 V N 4.418 124.358 119.914 0.042 0.000 2.465 590 V HA 0.441 4.561 4.120 0.000 0.000 0.279 590 V C 0.024 176.162 176.094 0.074 0.000 1.045 590 V CA -0.571 61.761 62.300 0.054 0.000 0.938 590 V CB 1.097 32.930 31.823 0.017 0.000 0.986 590 V HN 0.717 nan 8.190 nan 0.000 0.467 591 K N 5.759 126.228 120.400 0.115 0.000 2.579 591 K HA 0.531 4.851 4.320 0.000 0.000 0.250 591 K C -0.951 175.747 176.600 0.162 0.000 0.952 591 K CA -0.527 55.819 56.287 0.098 0.000 0.857 591 K CB 2.385 34.901 32.500 0.027 0.000 1.123 591 K HN 0.506 nan 8.250 nan 0.000 0.433 592 I N 1.922 122.582 120.570 0.151 0.000 2.588 592 I HA 0.152 4.322 4.170 0.000 0.000 0.283 592 I C 0.876 177.158 176.117 0.276 0.000 1.119 592 I CA 0.175 61.580 61.300 0.176 0.000 1.419 592 I CB 0.815 38.894 38.000 0.132 0.000 1.394 592 I HN 0.658 nan 8.210 nan 0.000 0.562 593 G N 3.043 111.987 108.800 0.241 0.000 2.680 593 G HA2 0.487 4.448 3.960 0.000 0.000 0.290 593 G HA3 0.487 4.448 3.960 0.000 0.000 0.290 593 G C -1.202 173.773 174.900 0.124 0.000 1.355 593 G CA -0.339 44.908 45.100 0.246 0.000 0.903 593 G HN 0.653 nan 8.290 nan 0.000 0.474 594 D N -1.609 118.887 120.400 0.160 0.000 4.669 594 D HA -0.170 4.470 4.640 0.000 0.000 0.240 594 D C -0.645 175.526 176.300 -0.215 0.000 1.111 594 D CA 0.241 54.264 54.000 0.039 0.000 1.179 594 D CB -1.121 39.682 40.800 0.005 0.000 0.750 594 D HN 0.267 nan 8.370 nan 0.000 0.360 595 F N 1.274 121.104 119.950 -0.200 0.000 2.772 595 F HA 0.422 4.949 4.527 0.000 0.000 0.302 595 F C 2.147 177.811 175.800 -0.228 0.000 1.136 595 F CA 0.039 57.853 58.000 -0.310 0.000 1.322 595 F CB 0.762 39.597 39.000 -0.275 0.000 0.967 595 F HN 0.394 nan 8.300 nan 0.000 0.513 596 G N -0.126 108.642 108.800 -0.054 0.000 2.535 596 G HA2 -0.109 3.851 3.960 0.000 0.000 0.218 596 G HA3 -0.109 3.851 3.960 0.000 0.000 0.218 596 G C 1.283 176.176 174.900 -0.011 0.000 1.122 596 G CA 0.759 45.851 45.100 -0.012 0.000 0.769 596 G HN 0.433 nan 8.290 nan 0.000 0.549 597 L N -0.271 120.888 121.223 -0.105 0.000 2.966 597 L HA 0.428 4.768 4.340 0.000 0.000 0.262 597 L C 1.588 178.368 176.870 -0.151 0.000 1.165 597 L CA -0.385 54.393 54.840 -0.103 0.000 0.978 597 L CB 0.392 42.368 42.059 -0.138 0.000 1.337 597 L HN 0.138 nan 8.230 nan 0.000 0.563 598 A N 0.373 123.091 122.820 -0.169 0.000 2.536 598 A HA 0.414 4.734 4.320 0.000 0.000 0.234 598 A C 0.177 177.718 177.584 -0.072 0.000 1.076 598 A CA 0.848 52.806 52.037 -0.131 0.000 0.769 598 A CB 0.077 19.069 19.000 -0.014 0.000 1.020 598 A HN 0.190 nan 8.150 nan 0.000 0.508 599 T N -0.046 114.480 114.554 -0.047 0.000 2.932 599 T HA 0.533 4.883 4.350 0.000 0.000 0.318 599 T C -0.607 174.080 174.700 -0.022 0.000 1.265 599 T CA -0.364 61.712 62.100 -0.040 0.000 1.036 599 T CB 1.489 70.324 68.868 -0.056 0.000 1.209 599 T HN 0.639 nan 8.240 nan 0.000 0.484 614 S N 0.075 115.815 115.700 0.066 0.000 2.686 614 S HA 0.862 5.332 4.470 0.000 0.000 0.273 614 S C -1.369 173.260 174.600 0.048 0.000 1.060 614 S CA 0.021 58.248 58.200 0.046 0.000 0.845 614 S CB 1.592 64.804 63.200 0.020 0.000 1.086 614 S HN 0.968 nan 8.310 nan 0.000 0.461 615 G N 1.515 110.341 108.800 0.044 0.000 2.717 615 G HA2 0.505 4.466 3.960 0.000 0.000 0.300 615 G HA3 0.505 4.466 3.960 0.000 0.000 0.300 615 G C -1.463 173.485 174.900 0.080 0.000 1.424 615 G CA -0.360 44.779 45.100 0.063 0.000 1.033 615 G HN 0.859 nan 8.290 nan 0.000 0.577 616 S N 1.001 116.761 115.700 0.100 0.000 2.442 616 S HA 0.560 5.030 4.470 0.000 0.000 0.297 616 S C 1.232 175.985 174.600 0.255 0.000 1.131 616 S CA -0.567 57.753 58.200 0.199 0.000 1.092 616 S CB 1.406 64.702 63.200 0.160 0.000 0.998 616 S HN 0.945 nan 8.310 nan 0.000 0.478 617 I N -0.670 120.065 120.570 0.276 0.000 4.433 617 I HA 0.273 4.443 4.170 0.000 0.000 0.322 617 I C 0.960 177.215 176.117 0.230 0.000 1.284 617 I CA -0.067 61.364 61.300 0.220 0.000 1.269 617 I CB -0.144 37.940 38.000 0.141 0.000 1.219 617 I HN 0.402 nan 8.210 nan 0.000 0.436 618 L N 1.022 122.351 121.223 0.177 0.000 2.450 618 L HA -0.081 4.259 4.340 0.000 0.000 0.225 618 L C 1.567 178.250 176.870 -0.312 0.000 1.145 618 L CA 1.790 56.553 54.840 -0.128 0.000 0.801 618 L CB -0.871 40.858 42.059 -0.549 0.000 0.924 618 L HN 0.538 nan 8.230 nan 0.000 0.447 619 W N -2.675 118.719 121.300 0.158 0.000 3.008 619 W HA 0.283 4.943 4.660 0.000 0.000 0.355 619 W C 0.563 177.262 176.519 0.301 0.000 1.095 619 W CA -0.649 56.818 57.345 0.203 0.000 1.738 619 W CB 0.019 29.550 29.460 0.119 0.000 1.091 619 W HN 0.043 nan 8.180 nan 0.000 0.574 620 M N 1.211 121.032 119.600 0.369 0.000 2.146 620 M HA 0.337 4.817 4.480 0.000 0.000 0.352 620 M C 0.766 176.990 176.300 -0.127 0.000 1.343 620 M CA 0.012 55.419 55.300 0.178 0.000 1.115 620 M CB 0.880 33.553 32.600 0.122 0.000 1.657 620 M HN -0.163 nan 8.290 nan 0.000 0.471 621 A N 6.585 129.197 122.820 -0.348 0.000 2.507 621 A HA 0.201 4.521 4.320 0.000 0.000 0.235 621 A C -1.887 175.387 177.584 -0.517 0.000 1.070 621 A CA -1.033 50.460 52.037 -0.908 0.000 0.768 621 A CB -0.528 18.192 19.000 -0.468 0.000 1.011 621 A HN 0.693 nan 8.150 nan 0.000 0.502 622 P HA -0.199 nan 4.420 nan 0.000 0.215 622 P C 0.885 178.048 177.300 -0.228 0.000 1.157 622 P CA 1.950 64.876 63.100 -0.289 0.000 0.868 622 P CB -0.086 31.466 31.700 -0.247 0.000 0.788 623 E N -0.698 119.369 120.200 -0.221 0.000 2.273 623 E HA -0.126 4.225 4.350 0.000 0.000 0.198 623 E C 1.538 178.021 176.600 -0.194 0.000 1.002 623 E CA 1.016 57.309 56.400 -0.177 0.000 0.828 623 E CB -1.022 28.587 29.700 -0.152 0.000 0.747 623 E HN 0.141 nan 8.360 nan 0.000 0.491 624 V N 0.658 120.444 119.914 -0.214 0.000 2.825 624 V HA -0.018 4.102 4.120 0.000 0.000 0.246 624 V C 2.052 178.053 176.094 -0.156 0.000 1.068 624 V CA 0.611 62.768 62.300 -0.238 0.000 1.088 624 V CB -0.210 31.489 31.823 -0.206 0.000 0.733 624 V HN 0.254 nan 8.190 nan 0.000 0.468 625 I N 0.944 121.436 120.570 -0.130 0.000 2.493 625 I HA -0.107 4.063 4.170 0.000 0.000 0.254 625 I C 0.994 177.064 176.117 -0.077 0.000 1.160 625 I CA 1.037 62.285 61.300 -0.085 0.000 1.445 625 I CB -0.061 37.878 38.000 -0.101 0.000 1.086 625 I HN 0.373 nan 8.210 nan 0.000 0.433 626 R N 0.932 121.371 120.500 -0.103 0.000 2.310 626 R HA 0.389 4.729 4.340 0.000 0.000 0.316 626 R C -0.560 175.685 176.300 -0.091 0.000 1.004 626 R CA -0.678 55.373 56.100 -0.081 0.000 0.900 626 R CB 0.651 30.898 30.300 -0.088 0.000 1.152 626 R HN -0.081 nan 8.270 nan 0.000 0.513 627 M N 4.463 124.017 119.600 -0.076 0.000 3.183 627 M HA -0.071 4.409 4.480 0.000 0.000 0.266 627 M C 1.211 177.466 176.300 -0.074 0.000 1.649 627 M CA 0.746 55.995 55.300 -0.085 0.000 1.654 627 M CB -0.209 32.356 32.600 -0.058 0.000 1.479 627 M HN 0.737 nan 8.290 nan 0.000 0.499 628 Q N 1.504 121.250 119.800 -0.090 0.000 2.172 628 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 628 Q C 0.331 176.295 176.000 -0.061 0.000 0.964 628 Q CA 1.324 57.083 55.803 -0.073 0.000 0.855 628 Q CB 0.386 29.075 28.738 -0.082 0.000 0.918 628 Q HN 0.702 nan 8.270 nan 0.000 0.444 629 D N -0.952 119.407 120.400 -0.069 0.000 4.224 629 D HA 0.114 4.754 4.640 0.000 0.000 0.305 629 D C 0.526 176.795 176.300 -0.052 0.000 1.612 629 D CA -0.603 53.365 54.000 -0.052 0.000 0.977 629 D CB 0.058 40.830 40.800 -0.048 0.000 1.419 629 D HN -0.040 nan 8.370 nan 0.000 0.661 630 K N -0.450 119.925 120.400 -0.042 0.000 2.202 630 K HA 0.154 4.475 4.320 0.000 0.000 0.201 630 K C 0.525 177.107 176.600 -0.030 0.000 1.051 630 K CA 0.341 56.611 56.287 -0.028 0.000 0.977 630 K CB 0.302 32.791 32.500 -0.017 0.000 0.792 630 K HN 0.256 nan 8.250 nan 0.000 0.469 631 N N 1.059 119.732 118.700 -0.046 0.000 2.664 631 N HA 0.131 4.871 4.740 0.000 0.000 0.257 631 N C -2.281 173.168 175.510 -0.101 0.000 1.108 631 N CA -1.145 51.877 53.050 -0.047 0.000 0.822 631 N CB 1.597 40.079 38.487 -0.010 0.000 1.199 631 N HN -0.096 nan 8.380 nan 0.000 0.529 632 P HA -0.064 nan 4.420 nan 0.000 0.222 632 P C -0.181 176.984 177.300 -0.224 0.000 1.153 632 P CA 0.616 63.563 63.100 -0.255 0.000 0.798 632 P CB 0.224 31.698 31.700 -0.377 0.000 0.796 633 Y N 1.476 121.751 120.300 -0.041 0.000 2.442 633 Y HA 0.211 4.761 4.550 0.000 0.000 0.330 633 Y C 1.404 177.249 175.900 -0.091 0.000 1.129 633 Y CA 0.113 58.191 58.100 -0.038 0.000 1.365 633 Y CB 0.507 38.953 38.460 -0.024 0.000 1.233 633 Y HN 0.069 nan 8.280 nan 0.000 0.529 634 S N 1.336 117.088 115.700 0.088 0.000 2.611 634 S HA 0.343 4.814 4.470 0.000 0.000 0.268 634 S C -0.006 174.578 174.600 -0.027 0.000 1.156 634 S CA -1.066 57.074 58.200 -0.101 0.000 0.817 634 S CB 0.228 63.383 63.200 -0.075 0.000 1.122 634 S HN 0.586 nan 8.310 nan 0.000 0.466 635 F N 0.861 120.760 119.950 -0.084 0.000 2.287 635 F HA -0.164 4.363 4.527 0.000 0.000 0.301 635 F C 2.590 178.436 175.800 0.076 0.000 1.069 635 F CA 1.146 59.034 58.000 -0.188 0.000 1.372 635 F CB -0.161 38.663 39.000 -0.292 0.000 1.056 635 F HN 0.550 nan 8.300 nan 0.000 0.523 636 Q N -0.135 119.794 119.800 0.216 0.000 2.212 636 Q HA -0.111 4.229 4.340 0.000 0.000 0.199 636 Q C 2.435 178.555 176.000 0.199 0.000 0.950 636 Q CA 1.435 57.338 55.803 0.166 0.000 0.863 636 Q CB -0.204 28.594 28.738 0.099 0.000 0.944 636 Q HN 0.352 nan 8.270 nan 0.000 0.465 637 S N 0.317 116.135 115.700 0.197 0.000 2.399 637 S HA -0.177 4.293 4.470 0.000 0.000 0.231 637 S C 1.305 176.106 174.600 0.335 0.000 1.022 637 S CA 1.408 59.748 58.200 0.233 0.000 0.983 637 S CB -0.254 63.090 63.200 0.241 0.000 0.803 637 S HN 0.201 nan 8.310 nan 0.000 0.480 638 D N 1.375 121.999 120.400 0.372 0.000 2.144 638 D HA -0.006 4.634 4.640 0.000 0.000 0.200 638 D C 2.050 178.619 176.300 0.448 0.000 0.978 638 D CA 0.909 55.179 54.000 0.451 0.000 0.833 638 D CB -0.452 40.748 40.800 0.668 0.000 0.961 638 D HN 0.334 nan 8.370 nan 0.000 0.470 639 V N 0.323 120.425 119.914 0.314 0.000 2.261 639 V HA -0.279 3.841 4.120 0.000 0.000 0.246 639 V C 2.131 178.391 176.094 0.277 0.000 1.047 639 V CA 1.608 63.965 62.300 0.095 0.000 1.015 639 V CB -0.765 31.002 31.823 -0.094 0.000 0.642 639 V HN 0.235 nan 8.190 nan 0.000 0.446 640 Y N 1.350 121.747 120.300 0.163 0.000 2.081 640 Y HA -0.307 4.243 4.550 0.000 0.000 0.280 640 Y C 2.462 178.495 175.900 0.221 0.000 1.163 640 Y CA 2.064 60.256 58.100 0.154 0.000 1.135 640 Y CB -0.600 37.928 38.460 0.114 0.000 0.970 640 Y HN 0.155 nan 8.280 nan 0.000 0.498 641 A N 0.224 123.357 122.820 0.522 0.000 1.903 641 A HA -0.321 3.999 4.320 0.000 0.000 0.219 641 A C 2.198 180.032 177.584 0.417 0.000 1.191 641 A CA 2.013 54.349 52.037 0.498 0.000 0.638 641 A CB -1.730 17.508 19.000 0.396 0.000 0.823 641 A HN 0.728 nan 8.150 nan 0.000 0.451 642 F N 1.069 121.162 119.950 0.237 0.000 2.134 642 F HA -0.037 4.490 4.527 0.000 0.000 0.299 642 F C 2.274 178.154 175.800 0.134 0.000 1.097 642 F CA 1.692 59.821 58.000 0.214 0.000 1.264 642 F CB -0.682 38.527 39.000 0.349 0.000 1.001 642 F HN 0.193 nan 8.300 nan 0.000 0.479 643 G N 1.081 109.941 108.800 0.100 0.000 2.432 643 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 643 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 643 G C 1.670 176.458 174.900 -0.187 0.000 1.135 643 G CA 0.979 46.018 45.100 -0.102 0.000 0.767 643 G HN 0.392 nan 8.290 nan 0.000 0.550 644 I N 1.228 121.684 120.570 -0.189 0.000 2.226 644 I HA -0.126 4.044 4.170 0.000 0.000 0.245 644 I C 3.022 179.155 176.117 0.026 0.000 1.100 644 I CA 1.304 62.491 61.300 -0.187 0.000 1.374 644 I CB -0.924 36.861 38.000 -0.357 0.000 1.057 644 I HN 0.214 nan 8.210 nan 0.000 0.413 645 V N -0.076 119.908 119.914 0.117 0.000 2.809 645 V HA -0.121 3.999 4.120 0.000 0.000 0.256 645 V C 2.236 178.263 176.094 -0.112 0.000 1.080 645 V CA 1.045 63.413 62.300 0.115 0.000 1.102 645 V CB -0.312 31.581 31.823 0.118 0.000 0.705 645 V HN 0.288 nan 8.190 nan 0.000 0.475 646 L N -0.596 120.454 121.223 -0.290 0.000 2.017 646 L HA -0.135 4.206 4.340 0.000 0.000 0.208 646 L C 2.587 179.406 176.870 -0.085 0.000 1.073 646 L CA 2.634 57.317 54.840 -0.262 0.000 0.745 646 L CB -0.612 41.266 42.059 -0.302 0.000 0.894 646 L HN 0.592 nan 8.230 nan 0.000 0.432 647 Y N 0.580 120.779 120.300 -0.168 0.000 2.373 647 Y HA -0.179 4.371 4.550 0.000 0.000 0.293 647 Y C 2.341 178.186 175.900 -0.092 0.000 1.129 647 Y CA 1.272 59.291 58.100 -0.135 0.000 1.226 647 Y CB 0.001 38.351 38.460 -0.182 0.000 1.000 647 Y HN 0.191 nan 8.280 nan 0.000 0.549 648 E N 0.648 120.856 120.200 0.014 0.000 2.017 648 E HA -0.221 4.129 4.350 0.000 0.000 0.193 648 E C 2.155 178.713 176.600 -0.071 0.000 0.997 648 E CA 1.728 58.133 56.400 0.008 0.000 0.804 648 E CB -0.374 29.448 29.700 0.203 0.000 0.757 648 E HN 0.487 nan 8.360 nan 0.000 0.448 649 L N 0.394 121.583 121.223 -0.055 0.000 1.997 649 L HA -0.260 4.080 4.340 0.000 0.000 0.216 649 L C 2.626 179.446 176.870 -0.084 0.000 1.074 649 L CA 1.093 55.897 54.840 -0.059 0.000 0.763 649 L CB -0.388 41.624 42.059 -0.078 0.000 0.890 649 L HN 0.247 nan 8.230 nan 0.000 0.434 650 M N -0.941 118.581 119.600 -0.130 0.000 2.349 650 M HA -0.054 4.427 4.480 0.000 0.000 0.266 650 M C 2.229 178.418 176.300 -0.184 0.000 1.076 650 M CA 1.774 56.995 55.300 -0.130 0.000 1.126 650 M CB -1.201 31.334 32.600 -0.110 0.000 1.392 650 M HN 0.460 nan 8.290 nan 0.000 0.440 651 T N -4.128 110.237 114.554 -0.315 0.000 3.022 651 T HA 0.344 4.694 4.350 0.000 0.000 0.250 651 T C 1.513 176.088 174.700 -0.209 0.000 1.060 651 T CA 0.667 62.566 62.100 -0.334 0.000 1.013 651 T CB -0.004 68.475 68.868 -0.648 0.000 0.982 651 T HN 0.496 nan 8.240 nan 0.000 0.508 652 G N 0.948 109.658 108.800 -0.149 0.000 2.200 652 G HA2 -0.313 3.647 3.960 0.000 0.000 0.268 652 G HA3 -0.313 3.647 3.960 0.000 0.000 0.268 652 G C -0.157 174.753 174.900 0.017 0.000 0.986 652 G CA 0.854 45.915 45.100 -0.064 0.000 0.677 652 G HN 0.848 nan 8.290 nan 0.000 0.532 653 Q N -1.230 118.541 119.800 -0.049 0.000 2.433 653 Q HA 0.746 5.086 4.340 0.000 0.000 0.279 653 Q C 0.257 176.239 176.000 -0.029 0.000 1.105 653 Q CA -1.052 54.741 55.803 -0.017 0.000 0.815 653 Q CB 1.347 30.034 28.738 -0.087 0.000 1.403 653 Q HN 0.251 nan 8.270 nan 0.000 0.435 654 L N 3.532 124.652 121.223 -0.172 0.000 2.453 654 L HA 0.406 4.746 4.340 0.000 0.000 0.261 654 L C -1.846 174.990 176.870 -0.057 0.000 1.179 654 L CA -1.681 53.055 54.840 -0.174 0.000 0.813 654 L CB 0.326 42.187 42.059 -0.329 0.000 1.110 654 L HN 0.616 nan 8.230 nan 0.000 0.466 655 P HA -0.046 nan 4.420 nan 0.000 0.275 655 P C -0.729 176.285 177.300 -0.477 0.000 1.270 655 P CA -0.161 62.559 63.100 -0.634 0.000 0.791 655 P CB 0.109 30.872 31.700 -1.562 0.000 1.089 656 Y N -2.167 118.083 120.300 -0.084 0.000 3.220 656 Y HA -0.233 4.317 4.550 0.000 0.000 0.214 656 Y C 1.619 177.502 175.900 -0.028 0.000 1.166 656 Y CA 0.688 58.755 58.100 -0.055 0.000 1.264 656 Y CB -3.391 35.026 38.460 -0.071 0.000 1.324 656 Y HN 0.331 nan 8.280 nan 0.000 0.586 657 S N -0.779 114.959 115.700 0.063 0.000 2.507 657 S HA -0.169 4.301 4.470 0.000 0.000 0.235 657 S C 1.361 175.984 174.600 0.040 0.000 0.988 657 S CA 0.822 59.039 58.200 0.029 0.000 0.944 657 S CB -0.466 62.732 63.200 -0.003 0.000 0.762 657 S HN 0.829 nan 8.310 nan 0.000 0.526 658 N N 0.469 119.203 118.700 0.056 0.000 2.353 658 N HA 0.231 4.971 4.740 0.000 0.000 0.185 658 N C 0.127 175.663 175.510 0.044 0.000 1.098 658 N CA -0.168 52.908 53.050 0.042 0.000 0.872 658 N CB -0.168 38.343 38.487 0.040 0.000 0.970 658 N HN 0.380 nan 8.380 nan 0.000 0.467 659 I N 1.675 122.280 120.570 0.059 0.000 2.342 659 I HA 0.083 4.254 4.170 0.000 0.000 0.291 659 I C 0.674 176.819 176.117 0.047 0.000 1.010 659 I CA -0.638 60.691 61.300 0.049 0.000 1.308 659 I CB 1.326 39.355 38.000 0.048 0.000 1.400 659 I HN 0.347 nan 8.210 nan 0.000 0.488 660 N N 3.953 122.674 118.700 0.035 0.000 2.280 660 N HA -0.033 4.707 4.740 0.000 0.000 0.192 660 N C 0.262 175.792 175.510 0.034 0.000 1.109 660 N CA -0.254 52.816 53.050 0.033 0.000 0.855 660 N CB 0.307 38.809 38.487 0.026 0.000 0.974 660 N HN 0.504 nan 8.380 nan 0.000 0.482 661 N N 1.272 119.992 118.700 0.034 0.000 2.407 661 N HA 0.173 4.913 4.740 0.000 0.000 0.277 661 N C 0.183 175.715 175.510 0.036 0.000 0.995 661 N CA -0.615 52.454 53.050 0.032 0.000 0.903 661 N CB 1.933 40.436 38.487 0.027 0.000 1.218 661 N HN 0.094 nan 8.380 nan 0.000 0.487 662 R N 2.595 123.119 120.500 0.039 0.000 2.057 662 R HA -0.055 4.285 4.340 0.000 0.000 0.229 662 R C 0.251 176.575 176.300 0.040 0.000 1.136 662 R CA 1.440 57.568 56.100 0.045 0.000 0.952 662 R CB 0.106 30.436 30.300 0.050 0.000 0.848 662 R HN 0.570 nan 8.270 nan 0.000 0.430 663 D N 0.464 120.886 120.400 0.035 0.000 2.123 663 D HA -0.192 4.448 4.640 0.000 0.000 0.196 663 D C 2.057 178.392 176.300 0.058 0.000 0.992 663 D CA 0.992 55.014 54.000 0.036 0.000 0.833 663 D CB -0.206 40.602 40.800 0.014 0.000 0.954 663 D HN 0.235 nan 8.370 nan 0.000 0.455 664 Q N 0.346 120.179 119.800 0.055 0.000 2.002 664 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 664 Q C 2.669 178.709 176.000 0.066 0.000 0.988 664 Q CA 0.765 56.623 55.803 0.091 0.000 0.843 664 Q CB -0.550 28.225 28.738 0.062 0.000 0.908 664 Q HN 0.425 nan 8.270 nan 0.000 0.420 665 I N 0.573 121.140 120.570 -0.004 0.000 2.118 665 I HA -0.336 3.834 4.170 0.000 0.000 0.241 665 I C 2.446 178.493 176.117 -0.118 0.000 1.070 665 I CA 1.145 62.376 61.300 -0.115 0.000 1.327 665 I CB -0.479 37.473 38.000 -0.080 0.000 1.034 665 I HN 0.177 nan 8.210 nan 0.000 0.405 666 I N 0.236 120.794 120.570 -0.021 0.000 2.068 666 I HA -0.395 3.775 4.170 0.000 0.000 0.238 666 I C 2.595 178.713 176.117 0.003 0.000 1.046 666 I CA 1.907 63.206 61.300 -0.002 0.000 1.306 666 I CB -0.565 37.461 38.000 0.043 0.000 1.023 666 I HN 0.176 nan 8.210 nan 0.000 0.399 667 F N 1.450 121.344 119.950 -0.093 0.000 2.063 667 F HA -0.319 4.208 4.527 0.000 0.000 0.298 667 F C 2.514 178.210 175.800 -0.174 0.000 1.109 667 F CA 1.977 59.913 58.000 -0.107 0.000 1.212 667 F CB -0.494 38.469 39.000 -0.062 0.000 0.973 667 F HN -0.021 nan 8.300 nan 0.000 0.480 668 M N -0.815 118.608 119.600 -0.295 0.000 2.156 668 M HA -0.152 4.328 4.480 0.000 0.000 0.264 668 M C 2.003 178.026 176.300 -0.461 0.000 1.067 668 M CA 1.350 56.363 55.300 -0.478 0.000 1.131 668 M CB -0.541 31.967 32.600 -0.154 0.000 1.368 668 M HN 0.007 nan 8.290 nan 0.000 0.416 669 V N 0.142 119.844 119.914 -0.354 0.000 2.913 669 V HA -0.145 3.975 4.120 0.000 0.000 0.260 669 V C 2.362 178.285 176.094 -0.285 0.000 1.098 669 V CA 1.888 64.005 62.300 -0.304 0.000 1.121 669 V CB -1.299 30.360 31.823 -0.273 0.000 0.714 669 V HN 0.634 nan 8.190 nan 0.000 0.487 670 G N -0.539 108.065 108.800 -0.328 0.000 2.492 670 G HA2 -0.086 3.874 3.960 0.000 0.000 0.214 670 G HA3 -0.086 3.874 3.960 0.000 0.000 0.214 670 G C 1.694 176.355 174.900 -0.398 0.000 1.147 670 G CA -0.048 44.871 45.100 -0.301 0.000 0.809 670 G HN 0.324 nan 8.290 nan 0.000 0.533 671 R N -0.029 120.075 120.500 -0.660 0.000 2.210 671 R HA 0.147 4.488 4.340 0.000 0.000 0.203 671 R C 1.833 177.740 176.300 -0.655 0.000 1.010 671 R CA 0.887 56.492 56.100 -0.825 0.000 1.008 671 R CB -0.026 29.308 30.300 -1.610 0.000 0.923 671 R HN 0.460 nan 8.270 nan 0.000 0.469 672 G N -0.278 108.205 108.800 -0.527 0.000 2.184 672 G HA2 -0.272 3.688 3.960 0.000 0.000 0.206 672 G HA3 -0.272 3.688 3.960 0.000 0.000 0.206 672 G C 0.801 175.649 174.900 -0.088 0.000 0.995 672 G CA 0.050 45.002 45.100 -0.247 0.000 0.651 672 G HN 0.406 nan 8.290 nan 0.000 0.511 673 Y N -0.309 119.874 120.300 -0.195 0.000 2.263 673 Y HA 0.301 4.851 4.550 0.000 0.000 0.292 673 Y C 1.748 177.567 175.900 -0.135 0.000 1.130 673 Y CA 0.468 58.474 58.100 -0.157 0.000 1.179 673 Y CB 0.266 38.617 38.460 -0.182 0.000 0.998 673 Y HN 0.247 nan 8.280 nan 0.000 0.532 674 L N 1.039 122.232 121.223 -0.051 0.000 2.307 674 L HA 0.359 4.700 4.340 0.000 0.000 0.284 674 L C -0.792 176.018 176.870 -0.100 0.000 1.023 674 L CA -0.289 54.483 54.840 -0.114 0.000 0.810 674 L CB 1.091 42.980 42.059 -0.283 0.000 1.231 674 L HN -0.041 nan 8.230 nan 0.000 0.423 675 S N 3.677 119.372 115.700 -0.008 0.000 2.570 675 S HA 0.623 5.093 4.470 0.000 0.000 0.286 675 S C -2.701 171.978 174.600 0.132 0.000 1.099 675 S CA -1.386 56.855 58.200 0.069 0.000 0.913 675 S CB 1.604 64.829 63.200 0.042 0.000 1.085 675 S HN 0.408 nan 8.310 nan 0.000 0.480 676 P HA 0.127 nan 4.420 nan 0.000 0.264 676 P C -0.936 176.313 177.300 -0.085 0.000 1.183 676 P CA 0.115 63.108 63.100 -0.178 0.000 0.763 676 P CB 0.225 31.565 31.700 -0.600 0.000 0.807 677 D N 2.737 123.130 120.400 -0.012 0.000 2.316 677 D HA 0.080 4.720 4.640 0.000 0.000 0.245 677 D C 0.625 177.015 176.300 0.149 0.000 1.171 677 D CA -0.063 53.982 54.000 0.076 0.000 0.856 677 D CB 0.485 41.341 40.800 0.093 0.000 1.090 677 D HN 0.228 nan 8.370 nan 0.000 0.476 678 L N 2.564 123.846 121.223 0.100 0.000 2.529 678 L HA -0.008 4.332 4.340 0.000 0.000 0.223 678 L C 1.750 178.661 176.870 0.067 0.000 1.113 678 L CA 0.139 55.044 54.840 0.109 0.000 0.861 678 L CB -0.171 41.930 42.059 0.070 0.000 1.012 678 L HN 0.387 nan 8.230 nan 0.000 0.461 679 S N -0.640 115.091 115.700 0.052 0.000 2.988 679 S HA -0.048 4.422 4.470 0.000 0.000 0.237 679 S C 1.147 175.761 174.600 0.023 0.000 0.989 679 S CA 0.421 58.640 58.200 0.031 0.000 1.054 679 S CB -0.339 62.877 63.200 0.026 0.000 0.818 679 S HN 0.440 nan 8.310 nan 0.000 0.526 680 K N 0.348 120.763 120.400 0.025 0.000 2.502 680 K HA 0.174 4.494 4.320 0.000 0.000 0.211 680 K C 0.017 176.579 176.600 -0.063 0.000 1.259 680 K CA 0.195 56.474 56.287 -0.013 0.000 0.983 680 K CB 1.073 33.572 32.500 -0.001 0.000 1.054 680 K HN 0.447 nan 8.250 nan 0.000 0.572 681 V N 2.755 122.636 119.914 -0.056 0.000 2.450 681 V HA 0.097 4.217 4.120 0.000 0.000 0.281 681 V C 0.265 176.325 176.094 -0.056 0.000 1.019 681 V CA -0.854 61.398 62.300 -0.081 0.000 1.062 681 V CB -0.405 31.388 31.823 -0.049 0.000 0.979 681 V HN 0.270 nan 8.190 nan 0.000 0.477 682 R N 3.494 123.954 120.500 -0.065 0.000 2.758 682 R HA 0.069 4.409 4.340 0.000 0.000 0.263 682 R C 1.454 177.737 176.300 -0.030 0.000 1.010 682 R CA 0.438 56.511 56.100 -0.045 0.000 1.114 682 R CB -0.037 30.236 30.300 -0.045 0.000 0.985 682 R HN 0.948 nan 8.270 nan 0.000 0.439 683 S N 1.091 116.777 115.700 -0.022 0.000 2.440 683 S HA -0.251 4.219 4.470 0.000 0.000 0.238 683 S C 1.169 175.762 174.600 -0.012 0.000 1.010 683 S CA 1.412 59.602 58.200 -0.015 0.000 0.972 683 S CB -0.798 62.394 63.200 -0.013 0.000 0.774 683 S HN 0.906 nan 8.310 nan 0.000 0.501 684 N N -0.053 118.639 118.700 -0.013 0.000 2.299 684 N HA 0.073 4.813 4.740 0.000 0.000 0.187 684 N C 0.610 176.115 175.510 -0.009 0.000 1.099 684 N CA 0.074 53.119 53.050 -0.009 0.000 0.867 684 N CB -0.280 38.202 38.487 -0.008 0.000 0.974 684 N HN 0.402 nan 8.380 nan 0.000 0.477 685 C N 3.151 122.443 119.300 -0.013 0.000 2.592 685 C HA 0.175 4.635 4.460 0.000 0.000 0.408 685 C C -1.784 173.203 174.990 -0.005 0.000 1.436 685 C CA -1.566 57.445 59.018 -0.012 0.000 1.595 685 C CB -0.678 27.049 27.740 -0.021 0.000 2.487 685 C HN 0.344 nan 8.230 nan 0.000 0.610 686 P HA 0.049 nan 4.420 nan 0.000 0.269 686 P C 0.722 178.026 177.300 0.006 0.000 1.211 686 P CA 0.153 63.255 63.100 0.004 0.000 0.781 686 P CB 0.513 32.218 31.700 0.007 0.000 0.877 687 K N 1.500 121.905 120.400 0.007 0.000 2.002 687 K HA -0.144 4.176 4.320 0.000 0.000 0.209 687 K C 1.918 178.526 176.600 0.013 0.000 1.048 687 K CA 1.937 58.230 56.287 0.009 0.000 0.930 687 K CB -0.928 31.577 32.500 0.008 0.000 0.714 687 K HN 0.490 nan 8.250 nan 0.000 0.438 688 A N 1.607 124.436 122.820 0.015 0.000 1.892 688 A HA -0.240 4.080 4.320 0.000 0.000 0.218 688 A C 2.219 179.818 177.584 0.025 0.000 1.188 688 A CA 2.188 54.237 52.037 0.019 0.000 0.631 688 A CB -0.480 18.532 19.000 0.020 0.000 0.822 688 A HN 0.339 nan 8.150 nan 0.000 0.447 689 M N -0.161 119.453 119.600 0.024 0.000 2.132 689 M HA -0.073 4.407 4.480 0.000 0.000 0.263 689 M C 1.916 178.232 176.300 0.026 0.000 1.065 689 M CA 2.258 57.576 55.300 0.030 0.000 1.122 689 M CB -0.419 32.193 32.600 0.021 0.000 1.365 689 M HN 0.387 nan 8.290 nan 0.000 0.411 690 K N -0.551 119.860 120.400 0.018 0.000 2.097 690 K HA -0.190 4.130 4.320 0.000 0.000 0.206 690 K C 2.365 178.978 176.600 0.023 0.000 1.049 690 K CA 1.393 57.691 56.287 0.018 0.000 0.933 690 K CB -0.163 32.345 32.500 0.013 0.000 0.717 690 K HN 0.396 nan 8.250 nan 0.000 0.442 691 R N 0.543 121.057 120.500 0.022 0.000 2.090 691 R HA -0.105 4.235 4.340 0.000 0.000 0.228 691 R C 2.431 178.747 176.300 0.027 0.000 1.110 691 R CA 1.082 57.195 56.100 0.022 0.000 0.973 691 R CB -0.154 30.157 30.300 0.020 0.000 0.869 691 R HN 0.208 nan 8.270 nan 0.000 0.440 692 L N 0.283 121.527 121.223 0.036 0.000 2.156 692 L HA -0.042 4.298 4.340 0.000 0.000 0.208 692 L C 2.157 179.061 176.870 0.057 0.000 1.095 692 L CA 1.489 56.359 54.840 0.050 0.000 0.770 692 L CB -0.313 41.789 42.059 0.071 0.000 0.914 692 L HN 0.184 nan 8.230 nan 0.000 0.439 693 M N -0.294 119.334 119.600 0.047 0.000 2.065 693 M HA -0.190 4.290 4.480 0.000 0.000 0.259 693 M C 2.224 178.530 176.300 0.010 0.000 1.069 693 M CA 2.155 57.474 55.300 0.030 0.000 1.110 693 M CB -0.224 32.391 32.600 0.024 0.000 1.328 693 M HN 0.416 nan 8.290 nan 0.000 0.405 694 A N 0.023 122.851 122.820 0.014 0.000 2.024 694 A HA -0.169 4.151 4.320 0.000 0.000 0.220 694 A C 1.872 179.463 177.584 0.012 0.000 1.164 694 A CA 1.717 53.758 52.037 0.008 0.000 0.643 694 A CB -0.713 18.296 19.000 0.015 0.000 0.806 694 A HN 0.646 nan 8.150 nan 0.000 0.451 695 E N -0.832 119.380 120.200 0.019 0.000 2.158 695 E HA -0.111 4.240 4.350 0.000 0.000 0.191 695 E C 1.873 178.488 176.600 0.024 0.000 0.982 695 E CA 1.121 57.534 56.400 0.021 0.000 0.823 695 E CB -0.282 29.430 29.700 0.019 0.000 0.766 695 E HN 0.672 nan 8.360 nan 0.000 0.468 696 C N 0.217 119.532 119.300 0.025 0.000 2.514 696 C HA 0.104 4.564 4.460 0.000 0.000 0.271 696 C C 2.278 177.279 174.990 0.019 0.000 1.399 696 C CA -0.009 59.029 59.018 0.034 0.000 1.765 696 C CB -0.683 27.113 27.740 0.092 0.000 1.893 696 C HN 0.263 nan 8.230 nan 0.000 0.531 697 L N 0.302 121.504 121.223 -0.034 0.000 2.628 697 L HA 0.104 4.444 4.340 0.000 0.000 0.229 697 L C 0.808 177.766 176.870 0.146 0.000 1.137 697 L CA 0.353 55.137 54.840 -0.093 0.000 0.909 697 L CB -0.319 41.617 42.059 -0.205 0.000 1.137 697 L HN 0.155 nan 8.230 nan 0.000 0.470 698 K N 1.210 121.683 120.400 0.121 0.000 2.485 698 K HA -0.025 4.295 4.320 0.000 0.000 0.277 698 K C 0.840 177.521 176.600 0.136 0.000 0.990 698 K CA 0.293 56.641 56.287 0.102 0.000 0.994 698 K CB 0.822 33.361 32.500 0.064 0.000 0.906 698 K HN 0.149 nan 8.250 nan 0.000 0.488 699 K N 1.841 122.289 120.400 0.079 0.000 2.116 699 K HA -0.041 4.279 4.320 0.000 0.000 0.203 699 K C 0.240 176.836 176.600 -0.008 0.000 1.052 699 K CA 0.954 57.260 56.287 0.032 0.000 0.952 699 K CB 0.118 32.616 32.500 -0.003 0.000 0.729 699 K HN 0.337 nan 8.250 nan 0.000 0.446 700 K N 2.365 122.766 120.400 0.003 0.000 2.338 700 K HA 0.038 4.358 4.320 0.000 0.000 0.290 700 K C 1.062 177.667 176.600 0.009 0.000 1.069 700 K CA -0.067 56.215 56.287 -0.007 0.000 0.941 700 K CB 0.873 33.370 32.500 -0.004 0.000 1.023 700 K HN 0.212 nan 8.250 nan 0.000 0.477 701 R N 1.928 122.427 120.500 -0.003 0.000 2.139 701 R HA -0.184 4.156 4.340 0.000 0.000 0.243 701 R C 0.332 176.647 176.300 0.024 0.000 1.145 701 R CA 1.570 57.680 56.100 0.017 0.000 0.976 701 R CB -0.027 30.272 30.300 -0.002 0.000 0.866 701 R HN 0.436 nan 8.270 nan 0.000 0.449 702 D N 0.842 121.249 120.400 0.011 0.000 2.378 702 D HA -0.050 4.590 4.640 0.000 0.000 0.227 702 D C 0.661 176.970 176.300 0.016 0.000 1.012 702 D CA 0.763 54.772 54.000 0.013 0.000 0.905 702 D CB 0.163 40.966 40.800 0.005 0.000 0.895 702 D HN 0.527 nan 8.370 nan 0.000 0.532 703 E N -0.226 119.986 120.200 0.019 0.000 2.474 703 E HA 0.103 4.453 4.350 0.000 0.000 0.195 703 E C 0.177 176.790 176.600 0.021 0.000 1.039 703 E CA -0.110 56.301 56.400 0.019 0.000 0.881 703 E CB 0.693 30.404 29.700 0.019 0.000 0.970 703 E HN 0.113 nan 8.360 nan 0.000 0.486 704 R N 2.198 122.713 120.500 0.026 0.000 2.404 704 R HA 0.261 4.601 4.340 0.000 0.000 0.291 704 R C -2.357 173.937 176.300 -0.009 0.000 1.025 704 R CA -1.881 54.230 56.100 0.019 0.000 0.991 704 R CB 0.421 30.746 30.300 0.043 0.000 1.053 704 R HN -0.060 nan 8.270 nan 0.000 0.479 705 P HA 0.091 nan 4.420 nan 0.000 0.276 705 P C -0.238 176.979 177.300 -0.139 0.000 1.230 705 P CA -0.047 63.011 63.100 -0.069 0.000 0.776 705 P CB 0.797 32.454 31.700 -0.071 0.000 0.888 706 L N 2.325 123.493 121.223 -0.093 0.000 2.479 706 L HA 0.172 4.512 4.340 0.000 0.000 0.248 706 L C 1.814 178.586 176.870 -0.163 0.000 1.205 706 L CA -0.523 54.253 54.840 -0.106 0.000 0.817 706 L CB -0.152 41.900 42.059 -0.012 0.000 1.162 706 L HN 0.270 nan 8.230 nan 0.000 0.486 707 F N 0.493 120.406 119.950 -0.061 0.000 2.367 707 F HA 0.015 4.542 4.527 0.000 0.000 0.298 707 F C -0.582 175.144 175.800 -0.123 0.000 1.094 707 F CA 0.481 58.389 58.000 -0.153 0.000 1.409 707 F CB -1.513 37.337 39.000 -0.251 0.000 1.064 707 F HN 0.395 nan 8.300 nan 0.000 0.528 708 P HA -0.254 nan 4.420 nan 0.000 0.214 708 P C 1.707 179.024 177.300 0.028 0.000 1.163 708 P CA 1.761 64.884 63.100 0.039 0.000 0.889 708 P CB -0.115 31.595 31.700 0.015 0.000 0.790 709 Q N -0.514 119.291 119.800 0.009 0.000 2.061 709 Q HA -0.165 4.176 4.340 0.000 0.000 0.204 709 Q C 2.156 178.159 176.000 0.004 0.000 0.984 709 Q CA 1.507 57.311 55.803 0.002 0.000 0.846 709 Q CB -0.586 28.145 28.738 -0.012 0.000 0.902 709 Q HN 0.177 nan 8.270 nan 0.000 0.421 710 I N 0.651 121.209 120.570 -0.021 0.000 2.248 710 I HA -0.309 3.861 4.170 0.000 0.000 0.248 710 I C 2.331 178.480 176.117 0.053 0.000 1.107 710 I CA 0.675 61.965 61.300 -0.016 0.000 1.373 710 I CB -0.323 37.584 38.000 -0.154 0.000 1.055 710 I HN 0.313 nan 8.210 nan 0.000 0.418 711 L N 1.210 122.473 121.223 0.066 0.000 2.007 711 L HA -0.075 4.265 4.340 0.000 0.000 0.205 711 L C 2.678 179.574 176.870 0.043 0.000 1.073 711 L CA 2.186 57.059 54.840 0.054 0.000 0.744 711 L CB -0.955 41.123 42.059 0.032 0.000 0.898 711 L HN 0.168 nan 8.230 nan 0.000 0.435 712 A N -1.424 121.416 122.820 0.032 0.000 1.997 712 A HA -0.244 4.076 4.320 0.000 0.000 0.221 712 A C 2.330 179.932 177.584 0.029 0.000 1.172 712 A CA 2.278 54.331 52.037 0.026 0.000 0.645 712 A CB -0.931 18.081 19.000 0.021 0.000 0.813 712 A HN 0.573 nan 8.150 nan 0.000 0.454 713 S N -0.679 115.042 115.700 0.035 0.000 2.461 713 S HA 0.077 4.547 4.470 0.000 0.000 0.228 713 S C 1.602 176.230 174.600 0.046 0.000 1.005 713 S CA 1.067 59.289 58.200 0.036 0.000 0.942 713 S CB -0.284 62.937 63.200 0.036 0.000 0.776 713 S HN 0.600 nan 8.310 nan 0.000 0.514 714 I N 1.141 121.747 120.570 0.059 0.000 2.852 714 I HA 0.012 4.182 4.170 0.000 0.000 0.264 714 I C 2.164 178.308 176.117 0.044 0.000 1.179 714 I CA 0.789 62.128 61.300 0.065 0.000 1.480 714 I CB -0.239 37.821 38.000 0.099 0.000 1.111 714 I HN 0.219 nan 8.210 nan 0.000 0.441 715 E N 1.071 121.294 120.200 0.037 0.000 2.268 715 E HA -0.158 4.192 4.350 0.000 0.000 0.195 715 E C 2.206 178.819 176.600 0.021 0.000 0.995 715 E CA 0.780 57.195 56.400 0.026 0.000 0.836 715 E CB 0.167 29.881 29.700 0.023 0.000 0.763 715 E HN 0.458 nan 8.360 nan 0.000 0.491 716 L N 0.793 122.029 121.223 0.023 0.000 2.162 716 L HA -0.030 4.310 4.340 0.000 0.000 0.205 716 L C 1.921 178.802 176.870 0.017 0.000 1.086 716 L CA 0.520 55.371 54.840 0.018 0.000 0.778 716 L CB 0.085 42.155 42.059 0.018 0.000 0.928 716 L HN 0.175 nan 8.230 nan 0.000 0.446 717 L N -2.309 118.927 121.223 0.021 0.000 2.627 717 L HA 0.316 4.656 4.340 0.000 0.000 0.233 717 L C 1.817 178.697 176.870 0.015 0.000 1.144 717 L CA 1.231 56.082 54.840 0.018 0.000 0.892 717 L CB -0.682 41.390 42.059 0.022 0.000 1.039 717 L HN 0.043 nan 8.230 nan 0.000 0.442 718 A N 0.260 123.090 122.820 0.015 0.000 1.997 718 A HA 0.160 4.480 4.320 0.000 0.000 0.212 718 A C 2.309 179.897 177.584 0.008 0.000 1.178 718 A CA 0.254 52.298 52.037 0.011 0.000 0.698 718 A CB -0.163 18.844 19.000 0.012 0.000 0.842 718 A HN 0.450 nan 8.150 nan 0.000 0.458 719 R N -0.124 120.381 120.500 0.009 0.000 2.299 719 R HA 0.137 4.477 4.340 0.000 0.000 0.197 719 R C 0.947 177.250 176.300 0.006 0.000 0.971 719 R CA 0.922 57.026 56.100 0.007 0.000 1.030 719 R CB 0.071 30.375 30.300 0.007 0.000 0.932 719 R HN 0.382 nan 8.270 nan 0.000 0.477 720 S N 0.096 115.800 115.700 0.007 0.000 2.540 720 S HA 0.072 4.542 4.470 0.000 0.000 0.222 720 S C 1.218 175.821 174.600 0.005 0.000 1.008 720 S CA -0.257 57.947 58.200 0.006 0.000 0.939 720 S CB 0.414 63.618 63.200 0.007 0.000 0.865 720 S HN 0.114 nan 8.310 nan 0.000 0.499 721 L N 2.878 124.104 121.223 0.005 0.000 2.168 721 L HA 0.254 4.594 4.340 0.000 0.000 0.203 721 L C -1.565 175.307 176.870 0.002 0.000 1.078 721 L CA 1.227 56.069 54.840 0.004 0.000 0.780 721 L CB -1.211 40.850 42.059 0.004 0.000 0.939 721 L HN 0.020 nan 8.230 nan 0.000 0.451 722 P HA -0.100 nan 4.420 nan 0.000 0.240 722 P C -0.201 177.100 177.300 0.001 0.000 1.186 722 P CA 0.996 64.097 63.100 0.001 0.000 0.755 722 P CB -0.181 31.519 31.700 0.001 0.000 0.870 723 K N 0.000 120.401 120.400 0.002 0.000 2.780 723 K HA 0.000 4.320 4.320 0.000 0.000 0.191 723 K CA 0.000 56.288 56.287 0.002 0.000 0.838 723 K CB 0.000 32.501 32.500 0.002 0.000 1.064 723 K HN 0.000 nan 8.250 nan 0.000 0.543