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 3psb_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 XXXXXXXGSI 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 0.000 175.777 176.300 -0.871 0.000 2.045 448 D CA 0.000 53.715 54.000 -0.475 0.000 0.868 448 D CB 0.000 40.619 40.800 -0.302 0.000 0.688 449 D N -0.296 119.765 120.400 -0.564 0.000 2.474 449 D HA -0.032 4.608 4.640 0.000 0.000 0.232 449 D C 0.362 176.360 176.300 -0.503 0.000 1.177 449 D CA 0.559 54.247 54.000 -0.521 0.000 0.876 449 D CB 0.279 40.975 40.800 -0.173 0.000 1.208 449 D HN 0.314 nan 8.370 nan 0.000 0.464 450 W N 0.556 121.893 121.300 0.062 0.000 3.239 450 W HA 0.171 4.831 4.660 0.000 0.000 0.348 450 W C 0.740 176.978 176.519 -0.469 0.000 1.183 450 W CA -0.624 56.695 57.345 -0.043 0.000 1.819 450 W CB 0.044 29.647 29.460 0.238 0.000 1.091 450 W HN 0.350 nan 8.180 nan 0.000 0.629 451 E N 1.566 121.498 120.200 -0.447 0.000 2.373 451 E HA 0.254 4.604 4.350 0.000 0.000 0.267 451 E C -0.435 175.985 176.600 -0.300 0.000 1.032 451 E CA -0.145 55.839 56.400 -0.694 0.000 0.889 451 E CB 0.631 30.083 29.700 -0.413 0.000 0.984 451 E HN 0.045 nan 8.360 nan 0.000 0.425 452 I N 6.431 126.825 120.570 -0.293 0.000 2.362 452 I HA 0.284 4.454 4.170 0.000 0.000 0.289 452 I C -2.133 173.945 176.117 -0.066 0.000 0.994 452 I CA -2.514 58.700 61.300 -0.144 0.000 1.158 452 I CB 1.589 39.372 38.000 -0.361 0.000 1.315 452 I HN 0.432 nan 8.210 nan 0.000 0.451 453 P HA 0.014 nan 4.420 nan 0.000 0.268 453 P C -0.643 176.670 177.300 0.022 0.000 1.205 453 P CA -0.237 62.875 63.100 0.020 0.000 0.771 453 P CB 0.433 32.159 31.700 0.043 0.000 0.858 454 D N 1.562 121.967 120.400 0.009 0.000 2.525 454 D HA 0.180 4.820 4.640 0.000 0.000 0.235 454 D C 1.480 177.788 176.300 0.014 0.000 1.137 454 D CA 2.088 56.090 54.000 0.003 0.000 0.868 454 D CB -0.106 40.693 40.800 -0.002 0.000 1.180 454 D HN 0.649 nan 8.370 nan 0.000 0.465 455 G N 3.018 111.825 108.800 0.010 0.000 2.194 455 G HA2 -0.303 3.657 3.960 0.000 0.000 0.236 455 G HA3 -0.303 3.657 3.960 0.000 0.000 0.236 455 G C 1.009 175.933 174.900 0.040 0.000 0.987 455 G CA 0.536 45.645 45.100 0.015 0.000 0.635 455 G HN 0.563 nan 8.290 nan 0.000 0.520 456 Q N -0.509 119.340 119.800 0.082 0.000 2.212 456 Q HA 0.280 4.620 4.340 0.000 0.000 0.199 456 Q C 0.991 177.137 176.000 0.244 0.000 0.950 456 Q CA 0.584 56.497 55.803 0.184 0.000 0.863 456 Q CB 0.352 29.303 28.738 0.356 0.000 0.944 456 Q HN 0.666 nan 8.270 nan 0.000 0.465 457 I N 2.042 122.676 120.570 0.107 0.000 2.291 457 I HA 0.082 4.252 4.170 0.000 0.000 0.292 457 I C -0.391 175.737 176.117 0.018 0.000 1.064 457 I CA -0.240 61.095 61.300 0.059 0.000 1.269 457 I CB 1.448 39.398 38.000 -0.083 0.000 1.418 457 I HN -0.138 nan 8.210 nan 0.000 0.485 458 T N 5.987 120.559 114.554 0.030 0.000 2.727 458 T HA 0.264 4.614 4.350 0.000 0.000 0.295 458 T C 0.176 174.851 174.700 -0.041 0.000 0.915 458 T CA -0.462 61.628 62.100 -0.016 0.000 1.066 458 T CB 0.634 69.491 68.868 -0.018 0.000 0.891 458 T HN 0.180 nan 8.240 nan 0.000 0.516 459 V N 3.771 123.634 119.914 -0.084 0.000 2.383 459 V HA 0.639 4.759 4.120 0.000 0.000 0.275 459 V C 0.967 176.995 176.094 -0.111 0.000 1.036 459 V CA -0.308 61.908 62.300 -0.139 0.000 0.889 459 V CB 1.092 32.738 31.823 -0.295 0.000 0.985 459 V HN 1.032 nan 8.190 nan 0.000 0.459 460 G N 2.731 111.501 108.800 -0.051 0.000 3.410 460 G HA2 0.226 4.187 3.960 0.000 0.000 0.189 460 G HA3 0.226 4.187 3.960 0.000 0.000 0.189 460 G C -0.120 174.833 174.900 0.088 0.000 1.404 460 G CA -0.416 44.678 45.100 -0.009 0.000 0.898 460 G HN 0.476 nan 8.290 nan 0.000 0.650 461 Q N 0.787 120.634 119.800 0.080 0.000 2.368 461 Q HA -0.033 4.307 4.340 0.000 0.000 0.331 461 Q C 0.285 176.431 176.000 0.244 0.000 1.086 461 Q CA 0.426 56.303 55.803 0.123 0.000 1.031 461 Q CB 0.535 29.311 28.738 0.063 0.000 1.125 461 Q HN 0.387 nan 8.270 nan 0.000 0.389 462 R N 3.889 124.519 120.500 0.217 0.000 2.298 462 R HA 0.149 4.489 4.340 0.000 0.000 0.310 462 R C 0.999 177.295 176.300 -0.005 0.000 1.068 462 R CA 0.041 56.168 56.100 0.045 0.000 0.957 462 R CB 0.194 30.503 30.300 0.015 0.000 1.003 462 R HN 0.716 nan 8.270 nan 0.000 0.454 463 I N 0.434 120.969 120.570 -0.058 0.000 4.288 463 I HA 0.466 4.636 4.170 0.000 0.000 0.331 463 I C 0.624 176.737 176.117 -0.007 0.000 1.322 463 I CA -0.049 61.266 61.300 0.025 0.000 1.149 463 I CB 0.914 38.994 38.000 0.133 0.000 1.112 463 I HN 0.770 nan 8.210 nan 0.000 0.403 464 G N 0.885 109.637 108.800 -0.080 0.000 2.332 464 G HA2 0.222 4.182 3.960 0.000 0.000 0.265 464 G HA3 0.222 4.182 3.960 0.000 0.000 0.265 464 G C -1.418 173.431 174.900 -0.084 0.000 1.329 464 G CA -0.216 44.852 45.100 -0.054 0.000 0.949 464 G HN 0.126 nan 8.290 nan 0.000 0.476 465 S N -0.963 114.713 115.700 -0.041 0.000 2.542 465 S HA 0.880 5.350 4.470 0.000 0.000 0.293 465 S C 0.342 174.930 174.600 -0.019 0.000 1.089 465 S CA 0.057 58.234 58.200 -0.038 0.000 0.961 465 S CB 1.665 64.846 63.200 -0.033 0.000 1.062 465 S HN 1.610 nan 8.310 nan 0.000 0.483 466 G N 0.768 109.560 108.800 -0.012 0.000 3.140 466 G HA2 0.616 4.576 3.960 0.000 0.000 0.271 466 G HA3 0.616 4.576 3.960 0.000 0.000 0.271 466 G C -0.547 174.306 174.900 -0.079 0.000 1.370 466 G CA -0.793 44.296 45.100 -0.018 0.000 1.014 466 G HN 0.842 nan 8.290 nan 0.000 0.541 467 S N -0.807 114.805 115.700 -0.147 0.000 2.537 467 S HA 0.254 4.724 4.470 0.000 0.000 0.286 467 S C 0.062 174.518 174.600 -0.239 0.000 1.299 467 S CA -0.172 57.798 58.200 -0.382 0.000 1.067 467 S CB -0.406 62.500 63.200 -0.490 0.000 0.864 467 S HN 1.060 nan 8.310 nan 0.000 0.494 468 F N 1.197 121.165 119.950 0.030 0.000 2.829 468 F HA -0.061 4.467 4.527 0.000 0.000 0.237 468 F C 1.148 176.990 175.800 0.069 0.000 1.017 468 F CA 0.637 58.666 58.000 0.047 0.000 0.882 468 F CB -2.050 36.984 39.000 0.056 0.000 0.795 468 F HN 1.250 nan 8.300 nan 0.000 0.848 469 G N -0.603 108.293 108.800 0.162 0.000 2.336 469 G HA2 0.415 4.375 3.960 0.000 0.000 0.300 469 G HA3 0.415 4.375 3.960 0.000 0.000 0.300 469 G C -1.153 173.792 174.900 0.075 0.000 1.375 469 G CA -0.601 44.585 45.100 0.143 0.000 0.885 469 G HN 0.127 nan 8.290 nan 0.000 0.599 470 T N 0.328 114.925 114.554 0.072 0.000 2.829 470 T HA 0.602 4.952 4.350 0.000 0.000 0.282 470 T C 0.325 174.937 174.700 -0.146 0.000 0.990 470 T CA -0.388 61.667 62.100 -0.075 0.000 1.028 470 T CB 1.634 70.425 68.868 -0.128 0.000 0.951 470 T HN 0.707 nan 8.240 nan 0.000 0.460 471 V N 3.808 123.578 119.914 -0.240 0.000 2.539 471 V HA 0.530 4.650 4.120 0.000 0.000 0.292 471 V C -0.995 174.894 176.094 -0.342 0.000 1.045 471 V CA -0.669 61.553 62.300 -0.130 0.000 0.945 471 V CB 0.429 32.246 31.823 -0.010 0.000 0.993 471 V HN 0.796 nan 8.190 nan 0.000 0.464 472 Y N 1.424 121.792 120.300 0.114 0.000 2.553 472 Y HA 0.494 5.044 4.550 0.000 0.000 0.347 472 Y C 0.026 175.999 175.900 0.122 0.000 1.019 472 Y CA -1.090 57.069 58.100 0.098 0.000 1.032 472 Y CB 1.858 40.351 38.460 0.055 0.000 1.284 472 Y HN 0.472 nan 8.280 nan 0.000 0.466 473 K N 1.259 121.780 120.400 0.201 0.000 2.258 473 K HA 0.668 4.988 4.320 0.000 0.000 0.284 473 K C -0.225 176.322 176.600 -0.087 0.000 1.051 473 K CA -0.146 56.079 56.287 -0.104 0.000 0.923 473 K CB 0.521 32.716 32.500 -0.508 0.000 1.046 473 K HN 0.941 nan 8.250 nan 0.000 0.474 474 G N 2.793 111.536 108.800 -0.094 0.000 2.818 474 G HA2 0.435 4.395 3.960 0.000 0.000 0.286 474 G HA3 0.435 4.395 3.960 0.000 0.000 0.286 474 G C -1.400 173.465 174.900 -0.058 0.000 1.364 474 G CA -0.699 44.372 45.100 -0.048 0.000 0.938 474 G HN 0.480 nan 8.290 nan 0.000 0.490 475 K N -0.633 119.764 120.400 -0.005 0.000 2.345 475 K HA 0.415 4.735 4.320 0.000 0.000 0.255 475 K C -2.072 174.616 176.600 0.145 0.000 0.934 475 K CA -0.584 55.716 56.287 0.022 0.000 0.801 475 K CB 3.029 35.509 32.500 -0.033 0.000 1.137 475 K HN 0.527 nan 8.250 nan 0.000 0.424 476 W N 3.963 125.214 121.300 -0.082 0.000 2.861 476 W HA 0.124 4.784 4.660 -0.000 0.000 0.302 476 W C -0.751 175.741 176.519 -0.046 0.000 1.068 476 W CA -0.057 57.220 57.345 -0.114 0.000 1.161 476 W CB 0.108 29.540 29.460 -0.047 0.000 0.981 476 W HN 0.738 nan 8.180 nan 0.000 0.322 477 H N 2.697 121.561 119.070 -0.343 0.000 2.672 477 H HA -0.087 4.469 4.556 0.000 0.000 0.325 477 H C 0.784 176.053 175.328 -0.098 0.000 1.158 477 H CA 2.266 58.138 56.048 -0.294 0.000 1.134 477 H CB -1.190 28.284 29.762 -0.481 0.000 1.553 477 H HN 1.263 nan 8.280 nan 0.000 0.419 478 G N 0.143 108.947 108.800 0.008 0.000 2.566 478 G HA2 -0.157 3.803 3.960 0.000 0.000 0.599 478 G HA3 -0.157 3.803 3.960 0.000 0.000 0.599 478 G C -0.855 174.068 174.900 0.039 0.000 1.292 478 G CA -0.362 44.757 45.100 0.032 0.000 0.922 478 G HN 0.302 nan 8.290 nan 0.000 0.514 479 D N 0.526 120.939 120.400 0.022 0.000 2.425 479 D HA 0.427 5.067 4.640 0.000 0.000 0.247 479 D C 0.984 177.349 176.300 0.108 0.000 1.147 479 D CA 1.131 55.104 54.000 -0.046 0.000 0.879 479 D CB 1.357 42.062 40.800 -0.158 0.000 1.179 479 D HN 1.268 nan 8.370 nan 0.000 0.456 480 V N -1.304 118.663 119.914 0.087 0.000 3.160 480 V HA 0.899 5.019 4.120 0.000 0.000 0.310 480 V C -0.683 175.587 176.094 0.293 0.000 1.181 480 V CA -1.262 61.173 62.300 0.225 0.000 1.047 480 V CB 1.757 33.701 31.823 0.201 0.000 1.068 480 V HN 0.512 nan 8.190 nan 0.000 0.441 481 A N 1.181 124.214 122.820 0.354 0.000 2.317 481 A HA 0.868 5.188 4.320 0.000 0.000 0.327 481 A C -0.697 177.010 177.584 0.206 0.000 1.178 481 A CA -0.667 51.587 52.037 0.361 0.000 0.817 481 A CB 1.422 20.596 19.000 0.289 0.000 1.189 481 A HN 1.407 nan 8.150 nan 0.000 0.489 482 V N 3.073 123.120 119.914 0.222 0.000 2.443 482 V HA 0.347 4.467 4.120 0.000 0.000 0.293 482 V C 0.020 176.271 176.094 0.263 0.000 1.021 482 V CA -0.630 61.791 62.300 0.201 0.000 0.848 482 V CB 1.424 33.346 31.823 0.164 0.000 0.998 482 V HN 0.913 nan 8.190 nan 0.000 0.424 483 K N 5.281 125.810 120.400 0.215 0.000 2.234 483 K HA 0.709 5.029 4.320 0.000 0.000 0.277 483 K C -0.858 175.894 176.600 0.254 0.000 1.038 483 K CA -0.436 55.981 56.287 0.217 0.000 0.888 483 K CB 1.094 33.698 32.500 0.173 0.000 1.091 483 K HN 0.695 nan 8.250 nan 0.000 0.467 484 M N 5.438 125.208 119.600 0.283 0.000 2.457 484 M HA 0.180 4.660 4.480 0.000 0.000 0.300 484 M C 0.113 176.540 176.300 0.212 0.000 1.141 484 M CA -0.838 54.615 55.300 0.255 0.000 0.901 484 M CB 1.472 34.248 32.600 0.293 0.000 1.687 484 M HN 0.624 nan 8.290 nan 0.000 0.449 485 L N 2.680 123.988 121.223 0.142 0.000 2.109 485 L HA -0.105 4.235 4.340 0.000 0.000 0.207 485 L C 1.207 178.134 176.870 0.096 0.000 1.086 485 L CA 1.928 56.831 54.840 0.104 0.000 0.760 485 L CB -0.867 41.210 42.059 0.030 0.000 0.910 485 L HN 1.041 nan 8.230 nan 0.000 0.437 486 N N -0.678 118.073 118.700 0.084 0.000 2.678 486 N HA -0.211 4.529 4.740 0.000 0.000 0.249 486 N C -0.352 175.186 175.510 0.046 0.000 1.119 486 N CA 0.303 53.395 53.050 0.070 0.000 0.718 486 N CB -2.188 36.374 38.487 0.126 0.000 1.060 486 N HN 0.176 nan 8.380 nan 0.000 0.552 487 V N 1.300 121.230 119.914 0.026 0.000 2.481 487 V HA 0.173 4.293 4.120 0.000 0.000 0.286 487 V C 2.261 178.353 176.094 -0.004 0.000 1.042 487 V CA 0.054 62.362 62.300 0.014 0.000 0.928 487 V CB 1.500 33.328 31.823 0.010 0.000 0.986 487 V HN 0.520 nan 8.190 nan 0.000 0.462 488 T N 1.776 116.329 114.554 -0.001 0.000 2.665 488 T HA -0.071 4.279 4.350 0.000 0.000 0.268 488 T C 0.670 175.359 174.700 -0.018 0.000 1.035 488 T CA 1.207 63.303 62.100 -0.008 0.000 1.151 488 T CB -0.041 68.825 68.868 -0.003 0.000 0.862 488 T HN 1.105 nan 8.240 nan 0.000 0.438 489 A N 2.254 125.062 122.820 -0.019 0.000 2.408 489 A HA 0.679 4.999 4.320 0.000 0.000 0.295 489 A C -2.905 174.659 177.584 -0.032 0.000 1.040 489 A CA -1.822 50.199 52.037 -0.027 0.000 0.707 489 A CB 1.357 20.345 19.000 -0.021 0.000 1.235 489 A HN 0.297 nan 8.150 nan 0.000 0.418 490 P HA 0.363 nan 4.420 nan 0.000 0.280 490 P C -0.099 177.172 177.300 -0.047 0.000 1.244 490 P CA 0.112 63.177 63.100 -0.058 0.000 0.784 490 P CB 0.879 32.520 31.700 -0.098 0.000 0.913 491 T N 4.162 118.691 114.554 -0.042 0.000 2.898 491 T HA 0.119 4.469 4.350 0.000 0.000 0.301 491 T C -1.171 173.500 174.700 -0.048 0.000 1.049 491 T CA -0.946 61.131 62.100 -0.039 0.000 1.095 491 T CB -0.149 68.698 68.868 -0.035 0.000 0.976 491 T HN 0.377 nan 8.240 nan 0.000 0.539 492 P HA -0.202 nan 4.420 nan 0.000 0.218 492 P C 1.541 178.807 177.300 -0.056 0.000 1.148 492 P CA 1.109 64.185 63.100 -0.041 0.000 0.822 492 P CB 0.237 31.919 31.700 -0.031 0.000 0.784 493 Q N 1.200 120.963 119.800 -0.062 0.000 2.030 493 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 493 Q C 2.287 178.199 176.000 -0.147 0.000 0.986 493 Q CA 2.154 57.904 55.803 -0.090 0.000 0.843 493 Q CB -1.139 27.558 28.738 -0.068 0.000 0.904 493 Q HN 0.292 nan 8.270 nan 0.000 0.420 494 Q N -0.500 119.223 119.800 -0.128 0.000 2.083 494 Q HA -0.032 4.308 4.340 0.000 0.000 0.198 494 Q C 2.072 178.009 176.000 -0.104 0.000 0.969 494 Q CA 0.893 56.602 55.803 -0.156 0.000 0.838 494 Q CB -0.230 28.454 28.738 -0.090 0.000 0.900 494 Q HN 0.341 nan 8.270 nan 0.000 0.436 495 L N 1.303 122.483 121.223 -0.072 0.000 2.081 495 L HA -0.262 4.078 4.340 0.000 0.000 0.212 495 L C 2.280 179.161 176.870 0.019 0.000 1.080 495 L CA 1.960 56.782 54.840 -0.029 0.000 0.754 495 L CB -0.631 41.405 42.059 -0.039 0.000 0.893 495 L HN 0.323 nan 8.230 nan 0.000 0.433 496 Q N -0.292 119.481 119.800 -0.044 0.000 2.049 496 Q HA -0.050 4.290 4.340 0.000 0.000 0.198 496 Q C 2.146 178.094 176.000 -0.087 0.000 0.971 496 Q CA 2.141 57.910 55.803 -0.058 0.000 0.833 496 Q CB -0.344 28.347 28.738 -0.077 0.000 0.896 496 Q HN 0.460 nan 8.270 nan 0.000 0.434 497 A N -0.461 122.252 122.820 -0.178 0.000 2.019 497 A HA -0.115 4.205 4.320 0.000 0.000 0.219 497 A C 1.982 179.510 177.584 -0.095 0.000 1.164 497 A CA 1.245 53.128 52.037 -0.257 0.000 0.644 497 A CB -0.871 17.666 19.000 -0.772 0.000 0.805 497 A HN 0.532 nan 8.150 nan 0.000 0.449 498 F N 0.396 120.247 119.950 -0.166 0.000 2.098 498 F HA -0.063 4.464 4.527 -0.000 0.000 0.294 498 F C 2.157 177.880 175.800 -0.128 0.000 1.107 498 F CA 1.897 59.840 58.000 -0.096 0.000 1.234 498 F CB -0.045 38.911 39.000 -0.074 0.000 1.002 498 F HN -0.036 nan 8.300 nan 0.000 0.472 499 K N 0.744 121.123 120.400 -0.035 0.000 2.147 499 K HA -0.225 4.095 4.320 0.000 0.000 0.205 499 K C 1.816 178.276 176.600 -0.233 0.000 1.049 499 K CA 1.436 57.617 56.287 -0.176 0.000 0.936 499 K CB -0.901 31.579 32.500 -0.034 0.000 0.722 499 K HN 0.391 nan 8.250 nan 0.000 0.446 500 N N 1.426 120.025 118.700 -0.168 0.000 2.039 500 N HA -0.203 4.537 4.740 0.000 0.000 0.193 500 N C 1.760 177.151 175.510 -0.198 0.000 1.044 500 N CA 1.965 54.924 53.050 -0.153 0.000 0.847 500 N CB -0.098 38.326 38.487 -0.105 0.000 1.030 500 N HN 0.266 nan 8.380 nan 0.000 0.422 501 E N -0.474 119.601 120.200 -0.207 0.000 2.058 501 E HA -0.156 4.194 4.350 0.000 0.000 0.194 501 E C 1.859 178.234 176.600 -0.376 0.000 0.997 501 E CA 1.395 57.668 56.400 -0.211 0.000 0.801 501 E CB -0.055 29.570 29.700 -0.126 0.000 0.746 501 E HN 0.239 nan 8.360 nan 0.000 0.450 502 V N 0.796 120.389 119.914 -0.535 0.000 2.287 502 V HA -0.253 3.867 4.120 0.000 0.000 0.248 502 V C 2.458 178.202 176.094 -0.582 0.000 1.053 502 V CA 2.026 63.913 62.300 -0.688 0.000 1.027 502 V CB -1.149 30.186 31.823 -0.814 0.000 0.646 502 V HN 0.554 nan 8.190 nan 0.000 0.447 503 G N -0.337 108.225 108.800 -0.398 0.000 2.469 503 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 503 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 503 G C 1.602 176.338 174.900 -0.273 0.000 1.136 503 G CA 1.447 46.383 45.100 -0.272 0.000 0.759 503 G HN 0.417 nan 8.290 nan 0.000 0.562 504 V N 0.759 120.495 119.914 -0.296 0.000 2.255 504 V HA -0.059 4.061 4.120 0.000 0.000 0.243 504 V C 2.879 178.729 176.094 -0.406 0.000 1.038 504 V CA 1.379 63.514 62.300 -0.275 0.000 1.008 504 V CB -0.611 31.094 31.823 -0.197 0.000 0.645 504 V HN 0.327 nan 8.190 nan 0.000 0.449 505 L N 0.679 121.561 121.223 -0.568 0.000 2.043 505 L HA -0.235 4.105 4.340 0.000 0.000 0.212 505 L C 2.685 179.168 176.870 -0.645 0.000 1.075 505 L CA 2.233 56.641 54.840 -0.720 0.000 0.752 505 L CB -0.680 40.839 42.059 -0.900 0.000 0.891 505 L HN 0.462 nan 8.230 nan 0.000 0.432 506 R N 0.293 120.370 120.500 -0.705 0.000 2.357 506 R HA -0.105 4.235 4.340 0.000 0.000 0.202 506 R C 1.535 177.732 176.300 -0.171 0.000 1.047 506 R CA 0.935 56.786 56.100 -0.415 0.000 1.034 506 R CB -0.275 29.854 30.300 -0.285 0.000 0.875 506 R HN 0.276 nan 8.270 nan 0.000 0.473 507 K N 0.694 120.980 120.400 -0.191 0.000 2.353 507 K HA 0.045 4.365 4.320 0.000 0.000 0.195 507 K C -0.114 176.452 176.600 -0.056 0.000 1.031 507 K CA 0.565 56.791 56.287 -0.101 0.000 1.079 507 K CB 1.082 33.511 32.500 -0.119 0.000 0.857 507 K HN 0.322 nan 8.250 nan 0.000 0.535 508 T N -0.626 113.883 114.554 -0.076 0.000 2.795 508 T HA 0.463 4.813 4.350 0.000 0.000 0.282 508 T C -0.248 174.512 174.700 0.101 0.000 0.980 508 T CA -0.869 61.284 62.100 0.088 0.000 1.012 508 T CB 1.419 70.246 68.868 -0.069 0.000 0.936 508 T HN -0.035 nan 8.240 nan 0.000 0.457 509 R N 2.383 123.008 120.500 0.208 0.000 2.797 509 R HA 0.303 4.643 4.340 0.000 0.000 0.274 509 R C -1.297 174.942 176.300 -0.102 0.000 1.652 509 R CA -0.618 55.511 56.100 0.049 0.000 1.175 509 R CB 0.768 31.112 30.300 0.073 0.000 1.283 509 R HN 0.809 nan 8.270 nan 0.000 0.513 510 H N 1.685 120.569 119.070 -0.309 0.000 3.046 510 H HA 0.090 4.646 4.556 -0.000 0.000 0.363 510 H C 0.925 176.098 175.328 -0.258 0.000 1.203 510 H CA -0.440 55.322 56.048 -0.477 0.000 1.169 510 H CB 1.902 31.078 29.762 -0.978 0.000 1.851 510 H HN 0.137 nan 8.280 nan 0.000 0.546 511 V N 3.681 123.162 119.914 -0.722 0.000 2.233 511 V HA -0.366 3.754 4.120 0.000 0.000 0.252 511 V C 1.465 177.458 176.094 -0.168 0.000 1.063 511 V CA 2.635 64.686 62.300 -0.414 0.000 1.032 511 V CB -0.713 30.844 31.823 -0.443 0.000 0.645 511 V HN 0.704 nan 8.190 nan 0.000 0.446 512 N N -0.268 118.441 118.700 0.015 0.000 2.461 512 N HA 0.118 4.858 4.740 0.000 0.000 0.188 512 N C -0.046 175.561 175.510 0.161 0.000 1.134 512 N CA 0.117 53.251 53.050 0.140 0.000 0.878 512 N CB 0.117 38.712 38.487 0.180 0.000 0.972 512 N HN 0.355 nan 8.380 nan 0.000 0.456 513 I N 1.622 122.290 120.570 0.163 0.000 2.339 513 I HA 0.144 4.314 4.170 0.000 0.000 0.290 513 I C 0.019 176.205 176.117 0.116 0.000 0.994 513 I CA -1.287 60.120 61.300 0.178 0.000 1.191 513 I CB 0.745 38.847 38.000 0.170 0.000 1.343 513 I HN 0.012 nan 8.210 nan 0.000 0.458 514 L N 7.405 128.733 121.223 0.175 0.000 2.737 514 L HA -0.092 4.248 4.340 0.000 0.000 0.275 514 L C 0.174 177.076 176.870 0.053 0.000 1.179 514 L CA 0.225 55.125 54.840 0.100 0.000 0.970 514 L CB -0.200 41.940 42.059 0.135 0.000 1.268 514 L HN 0.478 nan 8.230 nan 0.000 0.485 515 L N 6.967 128.189 121.223 -0.002 0.000 2.654 515 L HA 0.057 4.397 4.340 0.000 0.000 0.271 515 L C -0.352 176.524 176.870 0.010 0.000 1.169 515 L CA 0.624 55.455 54.840 -0.015 0.000 0.947 515 L CB -0.513 41.514 42.059 -0.052 0.000 1.232 515 L HN 0.516 nan 8.230 nan 0.000 0.486 516 F N 6.267 126.127 119.950 -0.150 0.000 2.504 516 F HA 0.187 4.714 4.527 -0.000 0.000 0.369 516 F C 0.873 176.547 175.800 -0.211 0.000 1.082 516 F CA 0.199 58.088 58.000 -0.185 0.000 1.216 516 F CB 0.709 39.549 39.000 -0.268 0.000 1.108 516 F HN 0.684 nan 8.300 nan 0.000 0.554 517 M N 3.856 122.946 119.600 -0.851 0.000 2.740 517 M HA 0.352 4.832 4.480 0.000 0.000 0.253 517 M C 0.655 176.461 176.300 -0.823 0.000 1.341 517 M CA 0.547 55.477 55.300 -0.617 0.000 1.176 517 M CB 0.725 33.228 32.600 -0.162 0.000 1.310 517 M HN 0.766 nan 8.290 nan 0.000 0.531 518 G N -0.156 107.968 108.800 -1.126 0.000 2.328 518 G HA2 0.402 4.362 3.960 0.000 0.000 0.295 518 G HA3 0.402 4.362 3.960 0.000 0.000 0.295 518 G C -2.272 172.477 174.900 -0.252 0.000 1.413 518 G CA -0.803 43.892 45.100 -0.676 0.000 0.817 518 G HN 0.234 nan 8.290 nan 0.000 0.546 519 Y N -1.348 118.936 120.300 -0.026 0.000 2.605 519 Y HA 0.891 5.441 4.550 -0.000 0.000 0.343 519 Y C -0.203 175.759 175.900 0.103 0.000 1.036 519 Y CA -1.262 56.916 58.100 0.131 0.000 1.065 519 Y CB 2.097 40.721 38.460 0.275 0.000 1.288 519 Y HN 0.995 nan 8.280 nan 0.000 0.481 520 S N -0.033 115.886 115.700 0.365 0.000 2.575 520 S HA 0.426 4.896 4.470 0.000 0.000 0.278 520 S C -0.178 174.571 174.600 0.248 0.000 1.139 520 S CA -0.003 58.305 58.200 0.179 0.000 0.954 520 S CB 1.128 64.338 63.200 0.016 0.000 1.054 520 S HN 1.190 nan 8.310 nan 0.000 0.483 521 T N 1.696 116.354 114.554 0.173 0.000 3.044 521 T HA 0.355 4.705 4.350 0.000 0.000 0.260 521 T C 1.027 175.716 174.700 -0.019 0.000 1.019 521 T CA -0.212 61.899 62.100 0.018 0.000 0.921 521 T CB 0.019 68.935 68.868 0.080 0.000 1.053 521 T HN 0.545 nan 8.240 nan 0.000 0.533 522 K N 1.695 122.096 120.400 0.002 0.000 2.020 522 K HA 0.140 4.460 4.320 0.000 0.000 0.206 522 K C -0.401 176.186 176.600 -0.022 0.000 1.038 522 K CA 0.879 57.162 56.287 -0.007 0.000 0.947 522 K CB -0.769 31.731 32.500 -0.001 0.000 0.744 522 K HN 0.269 nan 8.250 nan 0.000 0.442 523 P HA -0.038 nan 4.420 nan 0.000 0.215 523 P C 0.110 177.385 177.300 -0.041 0.000 1.157 523 P CA 1.224 64.305 63.100 -0.032 0.000 0.856 523 P CB 0.418 32.097 31.700 -0.036 0.000 0.786 524 Q N -1.714 118.058 119.800 -0.048 0.000 2.565 524 Q HA 0.479 4.819 4.340 0.000 0.000 0.294 524 Q C -0.953 174.986 176.000 -0.101 0.000 1.005 524 Q CA -0.910 54.854 55.803 -0.065 0.000 0.771 524 Q CB 1.798 30.513 28.738 -0.038 0.000 1.486 524 Q HN -0.087 nan 8.270 nan 0.000 0.422 525 L N 1.387 122.494 121.223 -0.194 0.000 2.410 525 L HA 0.623 4.963 4.340 0.000 0.000 0.273 525 L C -0.360 176.484 176.870 -0.044 0.000 1.144 525 L CA -0.076 54.521 54.840 -0.406 0.000 0.863 525 L CB 0.286 41.868 42.059 -0.795 0.000 1.140 525 L HN 0.635 nan 8.230 nan 0.000 0.463 526 A N 5.212 128.167 122.820 0.226 0.000 2.566 526 A HA 0.759 5.079 4.320 0.000 0.000 0.297 526 A C -1.099 176.750 177.584 0.440 0.000 1.059 526 A CA -0.478 51.753 52.037 0.323 0.000 0.691 526 A CB 1.275 20.365 19.000 0.151 0.000 1.282 526 A HN 0.586 nan 8.150 nan 0.000 0.401 527 I N 1.802 122.569 120.570 0.327 0.000 2.406 527 I HA 0.454 4.624 4.170 0.000 0.000 0.290 527 I C -0.693 175.513 176.117 0.148 0.000 0.999 527 I CA -0.971 60.487 61.300 0.263 0.000 1.124 527 I CB 2.005 40.142 38.000 0.229 0.000 1.289 527 I HN 0.344 nan 8.210 nan 0.000 0.441 528 V N 5.248 125.183 119.914 0.035 0.000 2.394 528 V HA 0.547 4.667 4.120 0.000 0.000 0.282 528 V C 0.237 176.287 176.094 -0.074 0.000 1.031 528 V CA -0.254 62.010 62.300 -0.060 0.000 0.881 528 V CB 1.712 33.384 31.823 -0.251 0.000 0.982 528 V HN 0.898 nan 8.190 nan 0.000 0.451 529 T N 1.528 116.093 114.554 0.019 0.000 2.901 529 T HA 0.593 4.943 4.350 0.000 0.000 0.293 529 T C -0.399 174.345 174.700 0.074 0.000 1.084 529 T CA -0.932 61.181 62.100 0.021 0.000 1.008 529 T CB 1.726 70.620 68.868 0.044 0.000 1.170 529 T HN 0.732 nan 8.240 nan 0.000 0.509 530 Q N 0.996 120.830 119.800 0.056 0.000 2.469 530 Q HA 0.044 4.384 4.340 0.000 0.000 0.279 530 Q C -0.604 175.494 176.000 0.164 0.000 1.097 530 Q CA -0.670 55.195 55.803 0.104 0.000 0.951 530 Q CB 0.809 29.562 28.738 0.025 0.000 1.297 530 Q HN 0.780 nan 8.270 nan 0.000 0.465 531 W N 2.146 123.468 121.300 0.036 0.000 2.438 531 W HA 0.438 5.098 4.660 -0.000 0.000 0.324 531 W C -1.595 175.002 176.519 0.130 0.000 1.119 531 W CA -1.196 56.179 57.345 0.050 0.000 1.221 531 W CB 1.540 31.039 29.460 0.064 0.000 1.253 531 W HN 0.654 nan 8.180 nan 0.000 0.555 532 C N 5.517 124.372 119.300 -0.743 0.000 2.301 532 C HA 0.129 4.589 4.460 0.000 0.000 0.313 532 C C 0.184 174.764 174.990 -0.683 0.000 1.121 532 C CA -0.580 58.197 59.018 -0.402 0.000 1.507 532 C CB -0.087 27.514 27.740 -0.231 0.000 1.975 532 C HN 0.527 nan 8.230 nan 0.000 0.425 533 E N 1.850 121.857 120.200 -0.321 0.000 2.257 533 E HA 0.489 4.840 4.350 0.000 0.000 0.278 533 E C 0.484 177.048 176.600 -0.060 0.000 1.049 533 E CA 1.213 57.576 56.400 -0.062 0.000 0.876 533 E CB 0.280 30.080 29.700 0.167 0.000 1.035 533 E HN 1.084 nan 8.360 nan 0.000 0.419 534 G N 2.633 111.428 108.800 -0.007 0.000 2.906 534 G HA2 -0.086 3.874 3.960 0.000 0.000 0.686 534 G HA3 -0.086 3.874 3.960 0.000 0.000 0.686 534 G C -0.141 174.814 174.900 0.091 0.000 1.170 534 G CA -0.302 44.844 45.100 0.077 0.000 0.775 534 G HN 0.583 nan 8.290 nan 0.000 0.630 535 S N -0.324 115.458 115.700 0.136 0.000 2.661 535 S HA 0.786 5.257 4.470 0.000 0.000 0.265 535 S C 1.529 176.299 174.600 0.284 0.000 1.225 535 S CA 0.544 58.791 58.200 0.077 0.000 0.986 535 S CB 0.365 63.443 63.200 -0.203 0.000 1.008 535 S HN 2.225 nan 8.310 nan 0.000 0.565 536 S N 1.235 117.070 115.700 0.225 0.000 2.584 536 S HA 0.135 4.605 4.470 0.000 0.000 0.270 536 S C 1.140 175.883 174.600 0.237 0.000 1.346 536 S CA -0.523 57.745 58.200 0.113 0.000 1.018 536 S CB 0.435 63.570 63.200 -0.108 0.000 0.899 536 S HN 0.637 nan 8.310 nan 0.000 0.542 537 L N 1.391 122.671 121.223 0.095 0.000 2.131 537 L HA -0.023 4.317 4.340 0.000 0.000 0.210 537 L C 2.071 179.053 176.870 0.187 0.000 1.092 537 L CA 1.766 56.687 54.840 0.135 0.000 0.759 537 L CB -1.343 40.725 42.059 0.015 0.000 0.903 537 L HN 0.899 nan 8.230 nan 0.000 0.435 538 Y N -1.038 119.308 120.300 0.077 0.000 2.181 538 Y HA -0.305 4.245 4.550 0.000 0.000 0.288 538 Y C 2.839 178.830 175.900 0.151 0.000 1.146 538 Y CA 2.234 60.430 58.100 0.161 0.000 1.164 538 Y CB -0.384 38.168 38.460 0.153 0.000 0.982 538 Y HN 0.397 nan 8.280 nan 0.000 0.515 539 H N -0.931 118.253 119.070 0.191 0.000 2.321 539 H HA -0.182 4.374 4.556 0.000 0.000 0.300 539 H C 2.090 177.384 175.328 -0.058 0.000 1.087 539 H CA 2.119 58.208 56.048 0.067 0.000 1.319 539 H CB -0.318 29.497 29.762 0.089 0.000 1.379 539 H HN 0.491 nan 8.280 nan 0.000 0.501 540 H N -0.252 118.877 119.070 0.098 0.000 2.319 540 H HA -0.132 4.424 4.556 0.000 0.000 0.299 540 H C 2.345 177.583 175.328 -0.149 0.000 1.092 540 H CA 1.447 57.511 56.048 0.027 0.000 1.302 540 H CB 0.258 30.164 29.762 0.240 0.000 1.373 540 H HN 0.255 nan 8.280 nan 0.000 0.497 541 L N -0.190 120.950 121.223 -0.138 0.000 2.068 541 L HA -0.099 4.241 4.340 0.000 0.000 0.204 541 L C 1.936 178.451 176.870 -0.592 0.000 1.076 541 L CA 1.645 56.215 54.840 -0.450 0.000 0.753 541 L CB -0.621 40.990 42.059 -0.747 0.000 0.910 541 L HN 0.379 nan 8.230 nan 0.000 0.439 542 H N -2.243 116.652 119.070 -0.292 0.000 2.755 542 H HA 0.320 4.876 4.556 0.000 0.000 0.273 542 H C 1.292 176.428 175.328 -0.320 0.000 1.055 542 H CA 0.103 55.944 56.048 -0.346 0.000 1.191 542 H CB 1.518 30.960 29.762 -0.533 0.000 1.536 542 H HN 0.155 nan 8.280 nan 0.000 0.529 543 I N 0.531 120.924 120.570 -0.296 0.000 3.534 543 I HA -0.021 4.149 4.170 0.000 0.000 0.251 543 I C 2.228 178.145 176.117 -0.334 0.000 1.136 543 I CA 0.462 61.567 61.300 -0.325 0.000 1.475 543 I CB -0.536 37.175 38.000 -0.482 0.000 1.526 543 I HN 0.049 nan 8.210 nan 0.000 0.454 544 I N -0.764 119.543 120.570 -0.439 0.000 3.419 544 I HA 0.173 4.343 4.170 0.000 0.000 0.286 544 I C -0.048 175.944 176.117 -0.209 0.000 1.268 544 I CA 0.379 61.508 61.300 -0.285 0.000 1.414 544 I CB -0.331 37.510 38.000 -0.265 0.000 1.074 544 I HN 0.238 nan 8.210 nan 0.000 0.457 545 E N 1.765 121.836 120.200 -0.215 0.000 2.340 545 E HA -0.146 4.204 4.350 0.000 0.000 0.240 545 E C -0.469 176.018 176.600 -0.188 0.000 1.154 545 E CA 0.518 56.813 56.400 -0.174 0.000 0.717 545 E CB -2.076 27.547 29.700 -0.128 0.000 1.250 545 E HN 0.568 nan 8.360 nan 0.000 0.386 546 T N 1.220 115.633 114.554 -0.234 0.000 2.871 546 T HA 0.055 4.405 4.350 0.000 0.000 0.296 546 T C 0.547 175.001 174.700 -0.410 0.000 0.998 546 T CA 0.242 62.114 62.100 -0.379 0.000 1.162 546 T CB 0.548 69.063 68.868 -0.589 0.000 0.947 546 T HN 0.084 nan 8.240 nan 0.000 0.536 547 K N 3.644 123.847 120.400 -0.328 0.000 2.184 547 K HA 0.328 4.648 4.320 0.000 0.000 0.259 547 K C -0.608 175.874 176.600 -0.197 0.000 1.119 547 K CA -0.204 55.964 56.287 -0.200 0.000 0.991 547 K CB -0.273 32.156 32.500 -0.117 0.000 1.522 547 K HN 0.443 nan 8.250 nan 0.000 0.405 548 F N 1.467 121.398 119.950 -0.032 0.000 2.418 548 F HA 0.105 4.632 4.527 0.000 0.000 0.341 548 F C 1.226 177.005 175.800 -0.036 0.000 1.120 548 F CA -0.328 57.651 58.000 -0.036 0.000 1.232 548 F CB 0.757 39.724 39.000 -0.054 0.000 1.175 548 F HN 0.363 nan 8.300 nan 0.000 0.569 549 E N 1.774 122.092 120.200 0.197 0.000 2.390 549 E HA -0.008 4.342 4.350 0.000 0.000 0.261 549 E C 0.846 177.488 176.600 0.070 0.000 1.076 549 E CA -0.521 55.935 56.400 0.094 0.000 0.905 549 E CB 0.876 30.616 29.700 0.067 0.000 0.984 549 E HN 0.586 nan 8.360 nan 0.000 0.427 550 M N 2.440 122.060 119.600 0.033 0.000 2.108 550 M HA -0.148 4.332 4.480 0.000 0.000 0.261 550 M C 1.375 177.674 176.300 -0.002 0.000 1.066 550 M CA 1.718 57.023 55.300 0.010 0.000 1.107 550 M CB -0.259 32.341 32.600 0.000 0.000 1.356 550 M HN 0.622 nan 8.290 nan 0.000 0.406 551 I N -0.305 120.266 120.570 0.003 0.000 2.335 551 I HA -0.268 3.902 4.170 0.000 0.000 0.251 551 I C 2.404 178.510 176.117 -0.019 0.000 1.129 551 I CA 1.322 62.620 61.300 -0.004 0.000 1.402 551 I CB -0.973 37.029 38.000 0.003 0.000 1.069 551 I HN 0.227 nan 8.210 nan 0.000 0.424 552 K N 0.694 121.082 120.400 -0.020 0.000 2.076 552 K HA 0.035 4.355 4.320 0.000 0.000 0.204 552 K C 2.156 178.668 176.600 -0.147 0.000 1.051 552 K CA 1.194 57.438 56.287 -0.071 0.000 0.949 552 K CB -0.408 32.069 32.500 -0.038 0.000 0.726 552 K HN 0.297 nan 8.250 nan 0.000 0.443 553 L N 0.715 121.867 121.223 -0.119 0.000 2.043 553 L HA -0.212 4.128 4.340 0.000 0.000 0.212 553 L C 2.369 179.181 176.870 -0.098 0.000 1.075 553 L CA 1.217 55.973 54.840 -0.140 0.000 0.752 553 L CB -0.383 41.637 42.059 -0.064 0.000 0.891 553 L HN 0.124 nan 8.230 nan 0.000 0.432 554 I N -0.482 120.055 120.570 -0.055 0.000 2.315 554 I HA -0.278 3.892 4.170 0.000 0.000 0.248 554 I C 2.105 178.213 176.117 -0.016 0.000 1.117 554 I CA 1.297 62.583 61.300 -0.023 0.000 1.404 554 I CB -0.289 37.705 38.000 -0.009 0.000 1.071 554 I HN 0.247 nan 8.210 nan 0.000 0.419 555 D N 1.144 121.520 120.400 -0.040 0.000 2.144 555 D HA -0.125 4.515 4.640 0.000 0.000 0.200 555 D C 2.162 178.434 176.300 -0.046 0.000 0.978 555 D CA 1.165 55.144 54.000 -0.036 0.000 0.833 555 D CB 0.028 40.801 40.800 -0.046 0.000 0.961 555 D HN 0.256 nan 8.370 nan 0.000 0.470 556 I N 0.433 120.943 120.570 -0.101 0.000 2.208 556 I HA -0.260 3.910 4.170 0.000 0.000 0.245 556 I C 2.395 178.507 176.117 -0.009 0.000 1.097 556 I CA 1.197 62.431 61.300 -0.110 0.000 1.363 556 I CB -0.285 37.574 38.000 -0.236 0.000 1.051 556 I HN 0.035 nan 8.210 nan 0.000 0.413 557 A N 0.189 123.021 122.820 0.021 0.000 2.015 557 A HA -0.184 4.136 4.320 0.000 0.000 0.219 557 A C 2.445 180.160 177.584 0.219 0.000 1.163 557 A CA 1.212 53.340 52.037 0.152 0.000 0.646 557 A CB -0.522 18.533 19.000 0.093 0.000 0.806 557 A HN 0.308 nan 8.150 nan 0.000 0.448 558 R N -0.631 119.932 120.500 0.106 0.000 2.119 558 R HA -0.051 4.289 4.340 0.000 0.000 0.222 558 R C 2.126 178.458 176.300 0.054 0.000 1.088 558 R CA 1.344 57.493 56.100 0.083 0.000 0.984 558 R CB -0.158 30.170 30.300 0.046 0.000 0.884 558 R HN 0.696 nan 8.270 nan 0.000 0.447 559 Q N -1.059 118.767 119.800 0.042 0.000 2.096 559 Q HA -0.039 4.301 4.340 0.000 0.000 0.197 559 Q C 1.837 177.847 176.000 0.017 0.000 0.964 559 Q CA 1.660 57.480 55.803 0.028 0.000 0.838 559 Q CB 0.191 28.938 28.738 0.015 0.000 0.906 559 Q HN 0.265 nan 8.270 nan 0.000 0.444 560 T N 1.142 115.726 114.554 0.050 0.000 2.746 560 T HA -0.171 4.180 4.350 0.000 0.000 0.267 560 T C 1.919 176.531 174.700 -0.147 0.000 1.039 560 T CA 1.256 63.379 62.100 0.039 0.000 1.142 560 T CB -0.285 68.719 68.868 0.227 0.000 0.866 560 T HN 0.374 nan 8.240 nan 0.000 0.444 561 A N 1.281 124.009 122.820 -0.152 0.000 1.883 561 A HA -0.201 4.119 4.320 0.000 0.000 0.217 561 A C 2.286 179.698 177.584 -0.286 0.000 1.186 561 A CA 2.068 53.891 52.037 -0.357 0.000 0.624 561 A CB -0.858 18.064 19.000 -0.130 0.000 0.822 561 A HN 0.424 nan 8.150 nan 0.000 0.444 562 Q N -0.154 119.569 119.800 -0.128 0.000 2.077 562 Q HA -0.095 4.245 4.340 0.000 0.000 0.206 562 Q C 1.964 177.853 176.000 -0.185 0.000 0.989 562 Q CA 2.391 58.143 55.803 -0.084 0.000 0.853 562 Q CB -1.043 27.713 28.738 0.030 0.000 0.907 562 Q HN 0.531 nan 8.270 nan 0.000 0.418 563 G N -0.314 108.377 108.800 -0.182 0.000 2.402 563 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 563 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 563 G C 1.272 176.003 174.900 -0.280 0.000 1.162 563 G CA 1.072 46.048 45.100 -0.206 0.000 0.777 563 G HN 0.266 nan 8.290 nan 0.000 0.539 564 M N 0.984 120.261 119.600 -0.539 0.000 2.086 564 M HA -0.019 4.461 4.480 0.000 0.000 0.261 564 M C 2.098 177.898 176.300 -0.833 0.000 1.067 564 M CA 1.369 56.115 55.300 -0.923 0.000 1.116 564 M CB -1.153 30.294 32.600 -1.922 0.000 1.348 564 M HN 0.254 nan 8.290 nan 0.000 0.407 565 D N -0.155 119.864 120.400 -0.634 0.000 2.126 565 D HA -0.266 4.374 4.640 0.000 0.000 0.190 565 D C 1.974 178.192 176.300 -0.136 0.000 1.001 565 D CA 1.669 55.523 54.000 -0.243 0.000 0.841 565 D CB -0.389 40.348 40.800 -0.105 0.000 0.949 565 D HN 0.389 nan 8.370 nan 0.000 0.446 566 Y N 0.655 120.774 120.300 -0.300 0.000 2.081 566 Y HA -0.182 4.368 4.550 -0.000 0.000 0.280 566 Y C 2.230 178.054 175.900 -0.126 0.000 1.163 566 Y CA 1.788 59.730 58.100 -0.264 0.000 1.135 566 Y CB -0.547 37.590 38.460 -0.539 0.000 0.970 566 Y HN 0.064 nan 8.280 nan 0.000 0.498 567 L N -0.960 120.191 121.223 -0.119 0.000 2.046 567 L HA -0.278 4.062 4.340 0.000 0.000 0.208 567 L C 2.447 179.395 176.870 0.131 0.000 1.077 567 L CA 1.831 56.653 54.840 -0.030 0.000 0.747 567 L CB -0.769 41.372 42.059 0.138 0.000 0.896 567 L HN 0.375 nan 8.230 nan 0.000 0.432 568 H N -0.910 118.174 119.070 0.024 0.000 2.428 568 H HA -0.034 4.522 4.556 0.000 0.000 0.296 568 H C 2.294 177.622 175.328 0.001 0.000 1.062 568 H CA 0.502 56.658 56.048 0.179 0.000 1.350 568 H CB 0.209 30.063 29.762 0.154 0.000 1.403 568 H HN 0.390 nan 8.280 nan 0.000 0.533 569 A N 1.329 124.161 122.820 0.021 0.000 2.019 569 A HA -0.124 4.196 4.320 0.000 0.000 0.219 569 A C 1.868 179.397 177.584 -0.091 0.000 1.164 569 A CA 1.176 53.172 52.037 -0.068 0.000 0.644 569 A CB -0.042 18.897 19.000 -0.102 0.000 0.805 569 A HN 0.253 nan 8.150 nan 0.000 0.449 570 K N -0.289 120.030 120.400 -0.135 0.000 2.397 570 K HA 0.236 4.557 4.320 0.000 0.000 0.202 570 K C -0.055 176.536 176.600 -0.014 0.000 1.022 570 K CA 0.410 56.616 56.287 -0.136 0.000 1.141 570 K CB 0.270 32.593 32.500 -0.296 0.000 0.857 570 K HN 0.274 nan 8.250 nan 0.000 0.514 571 S N 1.072 116.837 115.700 0.109 0.000 3.749 571 S HA -0.147 4.323 4.470 0.000 0.000 0.348 571 S C -0.100 174.555 174.600 0.092 0.000 1.045 571 S CA 0.414 58.731 58.200 0.194 0.000 1.051 571 S CB -1.308 61.965 63.200 0.121 0.000 0.898 571 S HN 0.346 nan 8.310 nan 0.000 0.472 572 I N 1.611 122.262 120.570 0.135 0.000 2.359 572 I HA 0.401 4.571 4.170 0.000 0.000 0.284 572 I C 0.235 176.452 176.117 0.166 0.000 1.018 572 I CA -0.457 60.904 61.300 0.102 0.000 1.173 572 I CB 1.063 39.121 38.000 0.097 0.000 1.326 572 I HN 0.200 nan 8.210 nan 0.000 0.462 573 I N 5.487 126.063 120.570 0.009 0.000 2.342 573 I HA 0.099 4.269 4.170 0.000 0.000 0.291 573 I C 1.407 177.577 176.117 0.089 0.000 1.010 573 I CA -0.299 61.009 61.300 0.013 0.000 1.308 573 I CB 1.019 38.918 38.000 -0.168 0.000 1.400 573 I HN 0.660 nan 8.210 nan 0.000 0.488 574 H N 7.089 126.202 119.070 0.072 0.000 2.372 574 H HA 0.032 4.588 4.556 0.000 0.000 0.301 574 H C 1.101 176.372 175.328 -0.094 0.000 1.065 574 H CA 1.356 57.377 56.048 -0.045 0.000 1.364 574 H CB 0.435 30.128 29.762 -0.114 0.000 1.406 574 H HN 0.625 nan 8.280 nan 0.000 0.521 575 R N -0.624 119.980 120.500 0.174 0.000 3.977 575 R HA -0.196 4.144 4.340 0.000 0.000 0.428 575 R C -0.236 176.144 176.300 0.134 0.000 1.079 575 R CA 1.318 57.459 56.100 0.067 0.000 1.269 575 R CB -1.410 28.671 30.300 -0.366 0.000 1.856 575 R HN 0.334 nan 8.270 nan 0.000 0.551 576 D N -0.284 120.292 120.400 0.293 0.000 2.740 576 D HA 0.171 4.811 4.640 0.000 0.000 0.305 576 D C -0.486 175.811 176.300 -0.005 0.000 1.583 576 D CA -0.273 53.817 54.000 0.150 0.000 0.790 576 D CB 0.453 41.271 40.800 0.031 0.000 1.187 576 D HN 0.131 nan 8.370 nan 0.000 0.447 577 L N 2.054 123.187 121.223 -0.150 0.000 2.559 577 L HA 0.129 4.469 4.340 0.000 0.000 0.274 577 L C 0.048 176.666 176.870 -0.420 0.000 1.205 577 L CA 0.863 55.434 54.840 -0.449 0.000 0.907 577 L CB 0.010 41.911 42.059 -0.263 0.000 1.153 577 L HN 0.141 nan 8.230 nan 0.000 0.490 578 K N 0.612 120.622 120.400 -0.651 0.000 2.578 578 K HA 0.253 4.573 4.320 0.000 0.000 0.287 578 K C 0.416 176.619 176.600 -0.660 0.000 1.010 578 K CA -0.306 55.237 56.287 -1.240 0.000 0.889 578 K CB 1.125 32.483 32.500 -1.903 0.000 1.514 578 K HN 0.344 nan 8.250 nan 0.000 0.424 579 S N -0.018 115.445 115.700 -0.397 0.000 2.442 579 S HA -0.152 4.318 4.470 0.000 0.000 0.236 579 S C 1.057 175.561 174.600 -0.160 0.000 1.007 579 S CA 0.991 59.161 58.200 -0.049 0.000 0.965 579 S CB -0.675 62.719 63.200 0.324 0.000 0.773 579 S HN 0.594 nan 8.310 nan 0.000 0.504 580 N N 2.479 120.978 118.700 -0.334 0.000 2.289 580 N HA -0.018 4.722 4.740 0.000 0.000 0.184 580 N C 0.578 175.744 175.510 -0.574 0.000 1.016 580 N CA 1.078 53.892 53.050 -0.392 0.000 0.872 580 N CB -0.351 37.846 38.487 -0.483 0.000 0.973 580 N HN 0.466 nan 8.380 nan 0.000 0.433 581 N N 0.503 118.871 118.700 -0.554 0.000 2.280 581 N HA 0.190 4.930 4.740 0.000 0.000 0.192 581 N C -0.126 175.032 175.510 -0.587 0.000 1.109 581 N CA 0.073 52.807 53.050 -0.525 0.000 0.855 581 N CB 0.824 39.140 38.487 -0.286 0.000 0.974 581 N HN 0.214 nan 8.380 nan 0.000 0.482 582 I N 1.313 121.532 120.570 -0.584 0.000 2.307 582 I HA 0.239 4.409 4.170 0.000 0.000 0.289 582 I C -0.674 175.189 176.117 -0.424 0.000 1.021 582 I CA -0.481 60.610 61.300 -0.349 0.000 1.224 582 I CB 0.283 38.179 38.000 -0.172 0.000 1.376 582 I HN -0.222 nan 8.210 nan 0.000 0.470 583 F N 6.300 126.250 119.950 -0.001 0.000 2.422 583 F HA 0.472 4.999 4.527 0.000 0.000 0.333 583 F C 0.080 175.886 175.800 0.010 0.000 1.095 583 F CA -0.680 57.322 58.000 0.004 0.000 1.038 583 F CB 1.272 40.258 39.000 -0.024 0.000 1.156 583 F HN 0.208 nan 8.300 nan 0.000 0.483 584 L N 3.808 125.150 121.223 0.198 0.000 2.335 584 L HA 0.220 4.560 4.340 0.000 0.000 0.268 584 L C 0.017 176.960 176.870 0.122 0.000 1.037 584 L CA -0.392 54.509 54.840 0.102 0.000 0.895 584 L CB 0.121 42.168 42.059 -0.020 0.000 1.266 584 L HN 0.623 nan 8.230 nan 0.000 0.439 585 H N 5.625 124.712 119.070 0.029 0.000 2.975 585 H HA -0.030 4.526 4.556 0.000 0.000 0.303 585 H C 0.169 175.508 175.328 0.019 0.000 1.023 585 H CA 0.414 56.464 56.048 0.004 0.000 1.473 585 H CB 0.783 30.543 29.762 -0.004 0.000 1.498 585 H HN 0.584 nan 8.280 nan 0.000 0.549 586 E N 3.938 123.903 120.200 -0.390 0.000 2.604 586 E HA -0.300 4.050 4.350 0.000 0.000 0.255 586 E C 0.104 176.671 176.600 -0.054 0.000 1.164 586 E CA 1.284 57.542 56.400 -0.237 0.000 0.737 586 E CB -0.879 28.633 29.700 -0.314 0.000 1.317 586 E HN 0.876 nan 8.360 nan 0.000 0.417 587 D N -2.414 117.990 120.400 0.006 0.000 2.837 587 D HA -0.228 4.412 4.640 0.000 0.000 0.195 587 D C 0.995 177.299 176.300 0.007 0.000 1.033 587 D CA 1.572 55.601 54.000 0.048 0.000 1.021 587 D CB -0.917 39.949 40.800 0.110 0.000 1.101 587 D HN 0.386 nan 8.370 nan 0.000 0.431 588 L N -2.871 118.353 121.223 0.003 0.000 3.086 588 L HA 0.458 4.798 4.340 0.000 0.000 0.274 588 L C -0.249 176.623 176.870 0.003 0.000 1.184 588 L CA 0.501 55.337 54.840 -0.006 0.000 1.002 588 L CB -0.534 41.531 42.059 0.010 0.000 1.383 588 L HN -0.084 nan 8.230 nan 0.000 0.582 589 T N 0.987 115.564 114.554 0.038 0.000 2.937 589 T HA 0.547 4.897 4.350 0.000 0.000 0.297 589 T C -0.284 174.451 174.700 0.060 0.000 0.991 589 T CA -0.352 61.781 62.100 0.055 0.000 0.990 589 T CB 2.602 71.534 68.868 0.107 0.000 0.991 589 T HN -0.111 nan 8.240 nan 0.000 0.440 590 V N 4.746 124.675 119.914 0.024 0.000 2.508 590 V HA 0.306 4.426 4.120 0.000 0.000 0.281 590 V C 0.137 176.271 176.094 0.067 0.000 1.041 590 V CA -0.155 62.166 62.300 0.036 0.000 1.016 590 V CB 0.589 32.417 31.823 0.009 0.000 0.984 590 V HN 0.629 nan 8.190 nan 0.000 0.478 591 K N 6.037 126.508 120.400 0.119 0.000 2.483 591 K HA 0.503 4.823 4.320 0.000 0.000 0.256 591 K C -0.690 176.052 176.600 0.236 0.000 0.961 591 K CA -0.447 55.931 56.287 0.152 0.000 0.873 591 K CB 2.126 34.705 32.500 0.130 0.000 1.107 591 K HN 0.513 nan 8.250 nan 0.000 0.432 592 I N 2.212 122.899 120.570 0.195 0.000 2.517 592 I HA 0.119 4.289 4.170 0.000 0.000 0.285 592 I C 1.016 177.350 176.117 0.362 0.000 1.106 592 I CA 0.223 61.634 61.300 0.185 0.000 1.402 592 I CB 0.796 38.860 38.000 0.107 0.000 1.399 592 I HN 0.564 nan 8.210 nan 0.000 0.535 593 G N 3.418 112.450 108.800 0.386 0.000 2.816 593 G HA2 0.433 4.393 3.960 0.000 0.000 0.288 593 G HA3 0.433 4.393 3.960 0.000 0.000 0.288 593 G C -0.974 174.087 174.900 0.268 0.000 1.334 593 G CA -0.316 45.075 45.100 0.485 0.000 0.978 593 G HN 0.595 nan 8.290 nan 0.000 0.493 594 D N -1.546 119.021 120.400 0.278 0.000 4.520 594 D HA -0.166 4.474 4.640 0.000 0.000 0.245 594 D C -0.645 175.523 176.300 -0.220 0.000 1.068 594 D CA 0.339 54.398 54.000 0.098 0.000 1.211 594 D CB -0.918 39.927 40.800 0.076 0.000 0.818 594 D HN 0.245 nan 8.370 nan 0.000 0.392 595 F N 0.727 120.604 119.950 -0.123 0.000 2.850 595 F HA 0.371 4.899 4.527 0.000 0.000 0.306 595 F C 2.061 177.746 175.800 -0.191 0.000 1.162 595 F CA 0.100 57.942 58.000 -0.264 0.000 1.327 595 F CB 0.806 39.688 39.000 -0.196 0.000 0.953 595 F HN 0.356 nan 8.300 nan 0.000 0.507 596 G N 0.176 108.960 108.800 -0.027 0.000 2.432 596 G HA2 -0.157 3.803 3.960 0.000 0.000 0.219 596 G HA3 -0.157 3.803 3.960 0.000 0.000 0.219 596 G C 1.463 176.411 174.900 0.080 0.000 1.135 596 G CA 0.738 45.880 45.100 0.069 0.000 0.767 596 G HN 0.406 nan 8.290 nan 0.000 0.550 597 L N 0.282 121.442 121.223 -0.106 0.000 2.590 597 L HA 0.382 4.722 4.340 0.000 0.000 0.227 597 L C 1.808 178.577 176.870 -0.170 0.000 1.099 597 L CA -0.243 54.525 54.840 -0.121 0.000 0.872 597 L CB -0.154 41.788 42.059 -0.194 0.000 1.088 597 L HN 0.183 nan 8.230 nan 0.000 0.479 598 A N 0.764 123.471 122.820 -0.188 0.000 2.547 598 A HA 0.333 4.653 4.320 0.000 0.000 0.233 598 A C 0.248 177.782 177.584 -0.083 0.000 1.067 598 A CA 0.685 52.648 52.037 -0.123 0.000 0.763 598 A CB -0.019 18.994 19.000 0.022 0.000 1.007 598 A HN 0.268 nan 8.150 nan 0.000 0.506 599 T N 0.022 114.530 114.554 -0.077 0.000 2.896 599 T HA 0.611 4.961 4.350 0.000 0.000 0.297 599 T C -0.337 174.322 174.700 -0.069 0.000 1.108 599 T CA -0.519 61.532 62.100 -0.082 0.000 1.004 599 T CB 1.547 70.352 68.868 -0.104 0.000 1.159 599 T HN 0.633 nan 8.240 nan 0.000 0.499 616 S N 1.303 117.056 115.700 0.089 0.000 2.461 616 S HA 0.541 5.011 4.470 0.000 0.000 0.322 616 S C 1.093 175.868 174.600 0.290 0.000 1.063 616 S CA -0.329 57.977 58.200 0.178 0.000 1.120 616 S CB 1.114 64.386 63.200 0.119 0.000 0.968 616 S HN 0.813 nan 8.310 nan 0.000 0.467 617 I N 0.228 120.951 120.570 0.254 0.000 3.427 617 I HA 0.204 4.374 4.170 0.000 0.000 0.288 617 I C 1.261 177.504 176.117 0.210 0.000 1.249 617 I CA 0.268 61.688 61.300 0.200 0.000 1.421 617 I CB -0.264 37.806 38.000 0.116 0.000 1.086 617 I HN 0.447 nan 8.210 nan 0.000 0.448 618 L N 0.244 121.578 121.223 0.185 0.000 2.265 618 L HA -0.049 4.291 4.340 0.000 0.000 0.215 618 L C 1.901 178.662 176.870 -0.181 0.000 1.117 618 L CA 1.593 56.367 54.840 -0.111 0.000 0.782 618 L CB -0.826 40.888 42.059 -0.575 0.000 0.914 618 L HN 0.492 nan 8.230 nan 0.000 0.441 619 W N -1.925 119.467 121.300 0.152 0.000 3.278 619 W HA 0.237 4.897 4.660 0.000 0.000 0.308 619 W C 0.499 177.199 176.519 0.301 0.000 1.253 619 W CA -0.466 56.993 57.345 0.191 0.000 1.759 619 W CB -0.106 29.429 29.460 0.124 0.000 1.093 619 W HN 0.087 nan 8.180 nan 0.000 0.648 620 M N 0.957 120.785 119.600 0.380 0.000 2.146 620 M HA 0.297 4.777 4.480 0.000 0.000 0.352 620 M C 0.711 176.934 176.300 -0.128 0.000 1.343 620 M CA -0.125 55.277 55.300 0.171 0.000 1.115 620 M CB 0.969 33.628 32.600 0.098 0.000 1.657 620 M HN -0.236 nan 8.290 nan 0.000 0.471 621 A N 5.989 128.547 122.820 -0.437 0.000 2.520 621 A HA 0.202 4.522 4.320 0.000 0.000 0.235 621 A C -1.753 175.476 177.584 -0.592 0.000 1.065 621 A CA -1.110 50.279 52.037 -1.080 0.000 0.764 621 A CB -0.411 18.201 19.000 -0.646 0.000 1.002 621 A HN 0.639 nan 8.150 nan 0.000 0.502 622 P HA -0.234 nan 4.420 nan 0.000 0.216 622 P C 0.957 178.099 177.300 -0.264 0.000 1.157 622 P CA 2.093 64.997 63.100 -0.327 0.000 0.880 622 P CB -0.005 31.529 31.700 -0.276 0.000 0.791 623 E N -0.745 119.301 120.200 -0.256 0.000 2.130 623 E HA -0.155 4.195 4.350 0.000 0.000 0.196 623 E C 1.859 178.322 176.600 -0.228 0.000 0.998 623 E CA 1.293 57.568 56.400 -0.208 0.000 0.806 623 E CB -1.223 28.366 29.700 -0.185 0.000 0.738 623 E HN 0.101 nan 8.360 nan 0.000 0.459 624 V N 0.750 120.494 119.914 -0.283 0.000 2.453 624 V HA -0.169 3.951 4.120 0.000 0.000 0.247 624 V C 2.223 178.190 176.094 -0.212 0.000 1.048 624 V CA 1.233 63.333 62.300 -0.333 0.000 1.049 624 V CB -0.330 31.252 31.823 -0.400 0.000 0.672 624 V HN 0.211 nan 8.190 nan 0.000 0.457 625 I N 0.383 120.847 120.570 -0.177 0.000 2.163 625 I HA -0.149 4.021 4.170 0.000 0.000 0.240 625 I C 1.621 177.680 176.117 -0.097 0.000 1.081 625 I CA 1.089 62.319 61.300 -0.117 0.000 1.353 625 I CB 0.017 37.942 38.000 -0.125 0.000 1.054 625 I HN 0.330 nan 8.210 nan 0.000 0.407 626 R N 1.530 121.958 120.500 -0.119 0.000 2.429 626 R HA 0.200 4.540 4.340 0.000 0.000 0.302 626 R C -0.442 175.807 176.300 -0.086 0.000 1.268 626 R CA -0.325 55.720 56.100 -0.091 0.000 1.090 626 R CB -0.088 30.148 30.300 -0.106 0.000 1.102 626 R HN 0.078 nan 8.270 nan 0.000 0.522 627 M N 4.309 123.871 119.600 -0.062 0.000 2.921 627 M HA -0.058 4.422 4.480 0.000 0.000 0.319 627 M C -0.751 175.521 176.300 -0.047 0.000 1.710 627 M CA 1.121 56.387 55.300 -0.056 0.000 1.471 627 M CB -1.010 31.576 32.600 -0.024 0.000 1.832 627 M HN 0.716 nan 8.290 nan 0.000 0.467 628 Q N 0.999 120.760 119.800 -0.064 0.000 2.541 628 Q HA 0.345 4.685 4.340 0.000 0.000 0.259 628 Q C -0.706 175.255 176.000 -0.065 0.000 0.974 628 Q CA -0.963 54.809 55.803 -0.051 0.000 0.955 628 Q CB 0.731 29.444 28.738 -0.041 0.000 1.517 628 Q HN 0.394 nan 8.270 nan 0.000 0.412 629 D N 1.652 122.022 120.400 -0.050 0.000 2.130 629 D HA 0.074 4.714 4.640 0.000 0.000 0.292 629 D C 0.666 176.954 176.300 -0.020 0.000 1.146 629 D CA 0.547 54.529 54.000 -0.030 0.000 0.883 629 D CB 0.165 40.950 40.800 -0.024 0.000 0.936 629 D HN 0.472 nan 8.370 nan 0.000 0.298 630 K N -0.893 119.501 120.400 -0.010 0.000 2.067 630 K HA 0.055 4.375 4.320 0.000 0.000 0.203 630 K C 0.415 177.027 176.600 0.019 0.000 1.048 630 K CA 0.420 56.710 56.287 0.005 0.000 0.954 630 K CB -0.099 32.405 32.500 0.007 0.000 0.737 630 K HN 0.269 nan 8.250 nan 0.000 0.444 631 N N 1.123 119.831 118.700 0.013 0.000 2.569 631 N HA 0.134 4.874 4.740 0.000 0.000 0.254 631 N C -2.241 173.260 175.510 -0.014 0.000 1.004 631 N CA -1.288 51.786 53.050 0.039 0.000 0.904 631 N CB 1.589 40.108 38.487 0.053 0.000 1.165 631 N HN -0.082 nan 8.380 nan 0.000 0.513 632 P HA 0.028 nan 4.420 nan 0.000 0.235 632 P C -0.456 176.707 177.300 -0.229 0.000 1.177 632 P CA 0.346 63.319 63.100 -0.211 0.000 0.785 632 P CB 0.144 31.638 31.700 -0.344 0.000 0.885 633 Y N 1.691 121.967 120.300 -0.041 0.000 2.480 633 Y HA 0.264 4.814 4.550 0.000 0.000 0.341 633 Y C 1.453 177.295 175.900 -0.097 0.000 1.031 633 Y CA 0.134 58.206 58.100 -0.047 0.000 1.295 633 Y CB 0.430 38.865 38.460 -0.042 0.000 1.162 633 Y HN 0.022 nan 8.280 nan 0.000 0.523 634 S N 1.401 117.122 115.700 0.036 0.000 2.685 634 S HA 0.451 4.921 4.470 0.000 0.000 0.282 634 S C 0.354 174.898 174.600 -0.093 0.000 1.159 634 S CA -0.954 57.182 58.200 -0.105 0.000 0.833 634 S CB 0.360 63.542 63.200 -0.029 0.000 1.151 634 S HN 0.470 nan 8.310 nan 0.000 0.485 635 F N 1.016 120.932 119.950 -0.057 0.000 2.115 635 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 635 F C 2.803 178.685 175.800 0.136 0.000 1.092 635 F CA 1.843 59.772 58.000 -0.118 0.000 1.245 635 F CB -0.554 38.340 39.000 -0.177 0.000 0.995 635 F HN 0.523 nan 8.300 nan 0.000 0.481 636 Q N 0.113 120.072 119.800 0.265 0.000 2.124 636 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 636 Q C 2.477 178.601 176.000 0.206 0.000 0.977 636 Q CA 1.879 57.800 55.803 0.196 0.000 0.850 636 Q CB -0.516 28.296 28.738 0.124 0.000 0.901 636 Q HN 0.465 nan 8.270 nan 0.000 0.429 637 S N -0.009 115.796 115.700 0.175 0.000 2.402 637 S HA -0.146 4.324 4.470 0.000 0.000 0.229 637 S C 1.343 176.130 174.600 0.312 0.000 1.021 637 S CA 1.244 59.551 58.200 0.178 0.000 0.974 637 S CB -0.195 63.059 63.200 0.090 0.000 0.800 637 S HN 0.197 nan 8.310 nan 0.000 0.484 638 D N 1.458 122.079 120.400 0.368 0.000 2.144 638 D HA -0.002 4.638 4.640 0.000 0.000 0.200 638 D C 2.060 178.691 176.300 0.551 0.000 0.978 638 D CA 0.894 55.182 54.000 0.479 0.000 0.833 638 D CB -0.469 40.711 40.800 0.634 0.000 0.961 638 D HN 0.321 nan 8.370 nan 0.000 0.470 639 V N 0.432 120.627 119.914 0.468 0.000 2.295 639 V HA -0.282 3.838 4.120 0.000 0.000 0.246 639 V C 2.111 178.388 176.094 0.305 0.000 1.049 639 V CA 1.512 63.947 62.300 0.225 0.000 1.024 639 V CB -0.706 31.103 31.823 -0.024 0.000 0.648 639 V HN 0.230 nan 8.190 nan 0.000 0.447 640 Y N 1.356 121.764 120.300 0.180 0.000 2.053 640 Y HA -0.325 4.225 4.550 0.000 0.000 0.277 640 Y C 2.464 178.481 175.900 0.195 0.000 1.159 640 Y CA 2.092 60.277 58.100 0.141 0.000 1.125 640 Y CB -0.661 37.858 38.460 0.100 0.000 0.969 640 Y HN 0.157 nan 8.280 nan 0.000 0.492 641 A N 0.116 123.220 122.820 0.473 0.000 1.903 641 A HA -0.320 4.000 4.320 0.000 0.000 0.219 641 A C 2.192 180.006 177.584 0.384 0.000 1.191 641 A CA 2.012 54.323 52.037 0.456 0.000 0.638 641 A CB -1.728 17.520 19.000 0.414 0.000 0.823 641 A HN 0.699 nan 8.150 nan 0.000 0.451 642 F N 1.255 121.350 119.950 0.242 0.000 2.161 642 F HA -0.045 4.482 4.527 0.000 0.000 0.300 642 F C 2.253 178.118 175.800 0.109 0.000 1.089 642 F CA 1.377 59.504 58.000 0.213 0.000 1.282 642 F CB -0.756 38.462 39.000 0.363 0.000 1.010 642 F HN 0.187 nan 8.300 nan 0.000 0.485 643 G N 1.108 109.865 108.800 -0.073 0.000 2.440 643 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 643 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 643 G C 1.664 176.394 174.900 -0.284 0.000 1.154 643 G CA 1.112 46.053 45.100 -0.266 0.000 0.767 643 G HN 0.387 nan 8.290 nan 0.000 0.552 644 I N 1.608 122.033 120.570 -0.243 0.000 2.353 644 I HA -0.104 4.067 4.170 0.000 0.000 0.248 644 I C 3.120 179.227 176.117 -0.016 0.000 1.119 644 I CA 1.201 62.364 61.300 -0.228 0.000 1.417 644 I CB -1.046 36.707 38.000 -0.411 0.000 1.078 644 I HN 0.228 nan 8.210 nan 0.000 0.421 645 V N -0.810 119.158 119.914 0.091 0.000 2.515 645 V HA -0.171 3.949 4.120 0.000 0.000 0.250 645 V C 2.327 178.377 176.094 -0.075 0.000 1.058 645 V CA 1.229 63.603 62.300 0.123 0.000 1.064 645 V CB -0.927 30.980 31.823 0.140 0.000 0.675 645 V HN 0.272 nan 8.190 nan 0.000 0.461 646 L N -1.136 119.919 121.223 -0.280 0.000 2.083 646 L HA -0.110 4.230 4.340 0.000 0.000 0.209 646 L C 2.611 179.409 176.870 -0.120 0.000 1.083 646 L CA 2.377 57.048 54.840 -0.281 0.000 0.752 646 L CB -0.686 41.127 42.059 -0.410 0.000 0.899 646 L HN 0.484 nan 8.230 nan 0.000 0.433 647 Y N 1.079 121.256 120.300 -0.204 0.000 2.114 647 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 647 Y C 2.488 178.323 175.900 -0.109 0.000 1.143 647 Y CA 1.832 59.830 58.100 -0.171 0.000 1.135 647 Y CB -0.119 38.202 38.460 -0.232 0.000 0.980 647 Y HN 0.152 nan 8.280 nan 0.000 0.499 648 E N 0.216 120.447 120.200 0.051 0.000 2.097 648 E HA -0.251 4.099 4.350 0.000 0.000 0.196 648 E C 2.201 178.774 176.600 -0.046 0.000 1.000 648 E CA 1.711 58.146 56.400 0.059 0.000 0.804 648 E CB -0.327 29.521 29.700 0.246 0.000 0.740 648 E HN 0.521 nan 8.360 nan 0.000 0.454 649 L N 0.023 121.210 121.223 -0.060 0.000 2.005 649 L HA -0.169 4.171 4.340 0.000 0.000 0.207 649 L C 2.481 179.292 176.870 -0.099 0.000 1.072 649 L CA 0.762 55.559 54.840 -0.072 0.000 0.744 649 L CB -0.283 41.724 42.059 -0.086 0.000 0.895 649 L HN 0.222 nan 8.230 nan 0.000 0.433 650 M N -0.737 118.777 119.600 -0.143 0.000 2.419 650 M HA -0.056 4.424 4.480 0.000 0.000 0.264 650 M C 2.172 178.351 176.300 -0.201 0.000 1.082 650 M CA 1.635 56.845 55.300 -0.149 0.000 1.119 650 M CB -1.241 31.275 32.600 -0.141 0.000 1.398 650 M HN 0.435 nan 8.290 nan 0.000 0.453 651 T N -4.347 110.020 114.554 -0.312 0.000 2.990 651 T HA 0.351 4.701 4.350 0.000 0.000 0.250 651 T C 1.485 176.056 174.700 -0.215 0.000 1.041 651 T CA 0.738 62.627 62.100 -0.352 0.000 1.010 651 T CB 0.092 68.531 68.868 -0.714 0.000 1.003 651 T HN 0.474 nan 8.240 nan 0.000 0.499 652 G N 1.231 109.941 108.800 -0.150 0.000 2.187 652 G HA2 -0.237 3.723 3.960 0.000 0.000 0.261 652 G HA3 -0.237 3.723 3.960 0.000 0.000 0.261 652 G C -0.206 174.701 174.900 0.012 0.000 1.000 652 G CA 0.526 45.583 45.100 -0.072 0.000 0.718 652 G HN 0.726 nan 8.290 nan 0.000 0.519 653 Q N -1.246 118.558 119.800 0.008 0.000 2.421 653 Q HA 0.611 4.951 4.340 0.000 0.000 0.280 653 Q C 0.066 176.117 176.000 0.086 0.000 1.085 653 Q CA -1.002 54.841 55.803 0.065 0.000 0.807 653 Q CB 2.001 30.718 28.738 -0.035 0.000 1.405 653 Q HN 0.241 nan 8.270 nan 0.000 0.419 654 L N 3.671 124.829 121.223 -0.110 0.000 2.426 654 L HA 0.264 4.604 4.340 0.000 0.000 0.271 654 L C -1.878 174.943 176.870 -0.082 0.000 1.169 654 L CA -1.478 53.241 54.840 -0.201 0.000 0.836 654 L CB 0.310 42.152 42.059 -0.361 0.000 1.112 654 L HN 0.347 nan 8.230 nan 0.000 0.465 655 P HA -0.071 nan 4.420 nan 0.000 0.271 655 P C -0.675 176.308 177.300 -0.528 0.000 1.233 655 P CA 0.015 62.684 63.100 -0.719 0.000 0.789 655 P CB 0.182 30.935 31.700 -1.578 0.000 0.951 656 Y N -1.667 118.570 120.300 -0.105 0.000 4.236 656 Y HA -0.270 4.280 4.550 0.000 0.000 0.220 656 Y C 1.882 177.762 175.900 -0.034 0.000 1.115 656 Y CA 0.822 58.882 58.100 -0.067 0.000 1.811 656 Y CB -3.429 34.979 38.460 -0.086 0.000 1.581 656 Y HN 0.437 nan 8.280 nan 0.000 0.643 657 S N 0.319 116.050 115.700 0.051 0.000 2.440 657 S HA -0.286 4.184 4.470 0.000 0.000 0.240 657 S C 1.330 175.956 174.600 0.044 0.000 1.014 657 S CA 1.448 59.667 58.200 0.031 0.000 0.980 657 S CB -0.706 62.499 63.200 0.008 0.000 0.775 657 S HN 0.852 nan 8.310 nan 0.000 0.499 658 N N 0.199 118.936 118.700 0.061 0.000 2.270 658 N HA 0.294 5.034 4.740 0.000 0.000 0.198 658 N C -0.190 175.350 175.510 0.050 0.000 1.117 658 N CA -0.302 52.777 53.050 0.049 0.000 0.845 658 N CB -0.091 38.424 38.487 0.046 0.000 0.980 658 N HN 0.436 nan 8.380 nan 0.000 0.486 659 I N 0.994 121.602 120.570 0.063 0.000 2.406 659 I HA 0.178 4.348 4.170 0.000 0.000 0.290 659 I C 0.324 176.468 176.117 0.044 0.000 0.999 659 I CA -0.967 60.362 61.300 0.049 0.000 1.124 659 I CB 1.792 39.819 38.000 0.044 0.000 1.289 659 I HN 0.232 nan 8.210 nan 0.000 0.441 660 N N 3.591 122.310 118.700 0.032 0.000 2.236 660 N HA 0.027 4.767 4.740 0.000 0.000 0.196 660 N C -0.018 175.508 175.510 0.027 0.000 1.114 660 N CA -0.203 52.865 53.050 0.030 0.000 0.859 660 N CB 0.435 38.937 38.487 0.024 0.000 0.982 660 N HN 0.492 nan 8.380 nan 0.000 0.493 661 N N 1.762 120.476 118.700 0.024 0.000 2.469 661 N HA 0.136 4.876 4.740 0.000 0.000 0.253 661 N C 0.426 175.949 175.510 0.022 0.000 0.970 661 N CA -0.275 52.787 53.050 0.021 0.000 0.940 661 N CB 2.078 40.575 38.487 0.016 0.000 1.128 661 N HN 0.138 nan 8.380 nan 0.000 0.503 662 R N 2.832 123.347 120.500 0.026 0.000 2.066 662 R HA -0.070 4.270 4.340 0.000 0.000 0.232 662 R C 0.291 176.607 176.300 0.026 0.000 1.131 662 R CA 1.768 57.885 56.100 0.028 0.000 0.955 662 R CB 0.188 30.510 30.300 0.037 0.000 0.851 662 R HN 0.548 nan 8.270 nan 0.000 0.432 663 D N -0.023 120.393 120.400 0.028 0.000 2.310 663 D HA -0.131 4.509 4.640 0.000 0.000 0.212 663 D C 1.818 178.157 176.300 0.065 0.000 0.965 663 D CA 0.622 54.644 54.000 0.036 0.000 0.879 663 D CB 0.155 40.964 40.800 0.016 0.000 0.921 663 D HN 0.166 nan 8.370 nan 0.000 0.510 664 Q N -0.093 119.740 119.800 0.055 0.000 2.096 664 Q HA 0.039 4.379 4.340 0.000 0.000 0.197 664 Q C 2.318 178.358 176.000 0.067 0.000 0.964 664 Q CA 0.573 56.434 55.803 0.097 0.000 0.838 664 Q CB -0.010 28.764 28.738 0.059 0.000 0.906 664 Q HN 0.421 nan 8.270 nan 0.000 0.444 665 I N 0.429 120.986 120.570 -0.021 0.000 2.226 665 I HA -0.270 3.900 4.170 0.000 0.000 0.245 665 I C 2.154 178.190 176.117 -0.135 0.000 1.100 665 I CA 0.870 62.080 61.300 -0.150 0.000 1.374 665 I CB -0.243 37.667 38.000 -0.151 0.000 1.057 665 I HN 0.107 nan 8.210 nan 0.000 0.413 666 I N 0.081 120.632 120.570 -0.031 0.000 2.113 666 I HA -0.330 3.840 4.170 0.000 0.000 0.238 666 I C 2.514 178.629 176.117 -0.003 0.000 1.070 666 I CA 1.526 62.817 61.300 -0.015 0.000 1.332 666 I CB -0.526 37.491 38.000 0.029 0.000 1.044 666 I HN 0.131 nan 8.210 nan 0.000 0.402 667 F N 1.232 121.138 119.950 -0.073 0.000 2.087 667 F HA -0.327 4.200 4.527 0.000 0.000 0.299 667 F C 2.436 178.180 175.800 -0.093 0.000 1.100 667 F CA 1.988 59.951 58.000 -0.062 0.000 1.226 667 F CB -0.358 38.629 39.000 -0.022 0.000 0.983 667 F HN -0.043 nan 8.300 nan 0.000 0.479 668 M N -0.834 118.614 119.600 -0.253 0.000 2.200 668 M HA -0.124 4.356 4.480 0.000 0.000 0.265 668 M C 1.949 178.005 176.300 -0.406 0.000 1.066 668 M CA 1.191 56.276 55.300 -0.358 0.000 1.127 668 M CB -0.167 32.369 32.600 -0.106 0.000 1.379 668 M HN 0.056 nan 8.290 nan 0.000 0.420 669 V N -0.378 119.337 119.914 -0.332 0.000 2.427 669 V HA -0.168 3.952 4.120 0.000 0.000 0.248 669 V C 2.420 178.327 176.094 -0.312 0.000 1.051 669 V CA 1.987 64.113 62.300 -0.289 0.000 1.048 669 V CB -1.576 30.110 31.823 -0.228 0.000 0.666 669 V HN 0.663 nan 8.190 nan 0.000 0.456 670 G N 0.231 108.834 108.800 -0.328 0.000 2.446 670 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 670 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 670 G C 1.594 176.241 174.900 -0.421 0.000 1.168 670 G CA 0.407 45.318 45.100 -0.317 0.000 0.771 670 G HN 0.391 nan 8.290 nan 0.000 0.551 671 R N 0.500 120.594 120.500 -0.677 0.000 2.313 671 R HA 0.123 4.463 4.340 0.000 0.000 0.199 671 R C 1.664 177.380 176.300 -0.972 0.000 0.958 671 R CA 0.632 56.191 56.100 -0.902 0.000 1.047 671 R CB -0.185 29.299 30.300 -1.360 0.000 0.955 671 R HN 0.477 nan 8.270 nan 0.000 0.481 672 G N 1.027 109.428 108.800 -0.665 0.000 2.160 672 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 672 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 672 G C 0.419 175.160 174.900 -0.266 0.000 1.022 672 G CA 0.277 45.145 45.100 -0.386 0.000 0.741 672 G HN 0.506 nan 8.290 nan 0.000 0.508 673 Y N -1.280 118.913 120.300 -0.179 0.000 2.517 673 Y HA 0.441 4.991 4.550 0.000 0.000 0.281 673 Y C 1.583 177.417 175.900 -0.111 0.000 1.125 673 Y CA -0.017 58.001 58.100 -0.137 0.000 1.283 673 Y CB 0.645 39.012 38.460 -0.156 0.000 1.042 673 Y HN 0.306 nan 8.280 nan 0.000 0.547 674 L N 1.429 122.633 121.223 -0.032 0.000 2.376 674 L HA 0.438 4.778 4.340 0.000 0.000 0.275 674 L C -0.661 176.186 176.870 -0.038 0.000 0.987 674 L CA -0.459 54.343 54.840 -0.064 0.000 0.828 674 L CB 1.472 43.406 42.059 -0.208 0.000 1.249 674 L HN -0.002 nan 8.230 nan 0.000 0.409 675 S N 3.947 119.684 115.700 0.062 0.000 2.634 675 S HA 0.758 5.228 4.470 0.000 0.000 0.296 675 S C -2.834 171.863 174.600 0.162 0.000 1.104 675 S CA -1.509 56.765 58.200 0.123 0.000 0.920 675 S CB 1.759 64.996 63.200 0.061 0.000 1.111 675 S HN 0.391 nan 8.310 nan 0.000 0.493 676 P HA 0.167 nan 4.420 nan 0.000 0.264 676 P C -0.928 176.306 177.300 -0.110 0.000 1.193 676 P CA 0.206 63.123 63.100 -0.305 0.000 0.763 676 P CB 0.132 31.428 31.700 -0.674 0.000 0.810 677 D N 3.343 123.728 120.400 -0.025 0.000 2.455 677 D HA 0.020 4.660 4.640 0.000 0.000 0.234 677 D C 0.936 177.329 176.300 0.156 0.000 1.224 677 D CA 0.167 54.216 54.000 0.081 0.000 0.999 677 D CB -0.181 40.674 40.800 0.091 0.000 1.072 677 D HN 0.262 nan 8.370 nan 0.000 0.514 678 L N 2.129 123.415 121.223 0.105 0.000 2.456 678 L HA -0.094 4.246 4.340 0.000 0.000 0.224 678 L C 2.003 178.903 176.870 0.050 0.000 1.148 678 L CA 0.635 55.538 54.840 0.104 0.000 0.825 678 L CB -0.405 41.687 42.059 0.054 0.000 0.937 678 L HN 0.344 nan 8.230 nan 0.000 0.450 679 S N -1.394 114.331 115.700 0.040 0.000 2.701 679 S HA -0.000 4.470 4.470 0.000 0.000 0.220 679 S C 1.369 175.969 174.600 0.001 0.000 0.954 679 S CA 0.049 58.258 58.200 0.015 0.000 0.936 679 S CB -0.131 63.078 63.200 0.015 0.000 0.777 679 S HN 0.403 nan 8.310 nan 0.000 0.518 680 K N 1.198 121.595 120.400 -0.005 0.000 2.353 680 K HA 0.193 4.513 4.320 0.000 0.000 0.195 680 K C 0.354 176.888 176.600 -0.110 0.000 1.031 680 K CA 0.110 56.368 56.287 -0.049 0.000 1.079 680 K CB 0.697 33.172 32.500 -0.042 0.000 0.857 680 K HN 0.512 nan 8.250 nan 0.000 0.535 681 V N 1.801 121.651 119.914 -0.106 0.000 2.694 681 V HA 0.016 4.136 4.120 0.000 0.000 0.306 681 V C 0.267 176.310 176.094 -0.085 0.000 1.054 681 V CA -0.836 61.391 62.300 -0.122 0.000 1.161 681 V CB 0.035 31.805 31.823 -0.089 0.000 0.916 681 V HN 0.299 nan 8.190 nan 0.000 0.490 682 R N 3.332 123.780 120.500 -0.087 0.000 2.623 682 R HA 0.217 4.557 4.340 0.000 0.000 0.271 682 R C 1.331 177.605 176.300 -0.043 0.000 1.043 682 R CA 0.314 56.377 56.100 -0.060 0.000 1.083 682 R CB 0.345 30.611 30.300 -0.057 0.000 0.974 682 R HN 0.936 nan 8.270 nan 0.000 0.436 683 S N 1.982 117.662 115.700 -0.033 0.000 2.420 683 S HA -0.289 4.181 4.470 0.000 0.000 0.237 683 S C 1.211 175.798 174.600 -0.021 0.000 1.023 683 S CA 1.545 59.731 58.200 -0.025 0.000 0.991 683 S CB -0.822 62.366 63.200 -0.020 0.000 0.792 683 S HN 0.936 nan 8.310 nan 0.000 0.488 684 N N -0.023 118.665 118.700 -0.021 0.000 2.322 684 N HA 0.093 4.833 4.740 0.000 0.000 0.194 684 N C 0.327 175.826 175.510 -0.018 0.000 1.126 684 N CA -0.105 52.935 53.050 -0.017 0.000 0.845 684 N CB -0.112 38.367 38.487 -0.013 0.000 0.976 684 N HN 0.405 nan 8.380 nan 0.000 0.475 685 C N 2.502 121.787 119.300 -0.025 0.000 2.624 685 C HA 0.340 4.800 4.460 0.000 0.000 0.397 685 C C -1.918 173.060 174.990 -0.020 0.000 1.331 685 C CA -1.950 57.051 59.018 -0.028 0.000 1.716 685 C CB -0.584 27.131 27.740 -0.042 0.000 2.452 685 C HN 0.373 nan 8.230 nan 0.000 0.586 686 P HA 0.095 nan 4.420 nan 0.000 0.267 686 P C 0.509 177.803 177.300 -0.009 0.000 1.200 686 P CA 0.247 63.342 63.100 -0.009 0.000 0.772 686 P CB 0.483 32.181 31.700 -0.005 0.000 0.855 687 K N 2.005 122.401 120.400 -0.006 0.000 2.103 687 K HA -0.191 4.129 4.320 0.000 0.000 0.207 687 K C 1.935 178.534 176.600 -0.002 0.000 1.048 687 K CA 1.813 58.098 56.287 -0.005 0.000 0.930 687 K CB -0.470 32.028 32.500 -0.003 0.000 0.716 687 K HN 0.491 nan 8.250 nan 0.000 0.444 688 A N 0.989 123.809 122.820 0.000 0.000 1.933 688 A HA -0.211 4.109 4.320 0.000 0.000 0.218 688 A C 2.086 179.673 177.584 0.006 0.000 1.175 688 A CA 1.655 53.695 52.037 0.004 0.000 0.628 688 A CB -0.383 18.621 19.000 0.007 0.000 0.814 688 A HN 0.282 nan 8.150 nan 0.000 0.444 689 M N -0.314 119.287 119.600 0.001 0.000 2.156 689 M HA -0.006 4.474 4.480 0.000 0.000 0.264 689 M C 1.890 178.185 176.300 -0.010 0.000 1.067 689 M CA 1.978 57.277 55.300 -0.001 0.000 1.131 689 M CB -0.374 32.221 32.600 -0.009 0.000 1.368 689 M HN 0.358 nan 8.290 nan 0.000 0.416 690 K N -0.576 119.816 120.400 -0.012 0.000 2.057 690 K HA -0.207 4.113 4.320 0.000 0.000 0.207 690 K C 2.344 178.940 176.600 -0.007 0.000 1.049 690 K CA 1.541 57.821 56.287 -0.013 0.000 0.931 690 K CB -0.169 32.324 32.500 -0.011 0.000 0.714 690 K HN 0.352 nan 8.250 nan 0.000 0.440 691 R N 0.565 121.064 120.500 -0.003 0.000 2.081 691 R HA -0.144 4.196 4.340 0.000 0.000 0.235 691 R C 2.390 178.691 176.300 0.002 0.000 1.131 691 R CA 1.333 57.434 56.100 0.000 0.000 0.960 691 R CB -0.241 30.061 30.300 0.003 0.000 0.856 691 R HN 0.191 nan 8.270 nan 0.000 0.436 692 L N 0.369 121.596 121.223 0.006 0.000 2.093 692 L HA -0.091 4.249 4.340 0.000 0.000 0.208 692 L C 2.205 179.076 176.870 0.003 0.000 1.085 692 L CA 1.613 56.462 54.840 0.015 0.000 0.755 692 L CB -0.251 41.830 42.059 0.036 0.000 0.904 692 L HN 0.252 nan 8.230 nan 0.000 0.435 693 M N -1.024 118.567 119.600 -0.016 0.000 2.086 693 M HA -0.171 4.309 4.480 0.000 0.000 0.261 693 M C 2.219 178.493 176.300 -0.043 0.000 1.067 693 M CA 1.860 57.133 55.300 -0.045 0.000 1.116 693 M CB -0.181 32.393 32.600 -0.043 0.000 1.348 693 M HN 0.444 nan 8.290 nan 0.000 0.407 694 A N -0.123 122.684 122.820 -0.022 0.000 1.972 694 A HA -0.164 4.156 4.320 0.000 0.000 0.219 694 A C 1.877 179.456 177.584 -0.008 0.000 1.169 694 A CA 1.528 53.556 52.037 -0.015 0.000 0.635 694 A CB -0.632 18.366 19.000 -0.004 0.000 0.810 694 A HN 0.492 nan 8.150 nan 0.000 0.446 695 E N -0.555 119.643 120.200 -0.004 0.000 2.150 695 E HA -0.140 4.210 4.350 0.000 0.000 0.193 695 E C 2.094 178.698 176.600 0.006 0.000 0.985 695 E CA 1.161 57.563 56.400 0.003 0.000 0.814 695 E CB -0.508 29.194 29.700 0.002 0.000 0.752 695 E HN 0.656 nan 8.360 nan 0.000 0.466 696 C N 0.112 119.408 119.300 -0.006 0.000 2.475 696 C HA 0.044 4.504 4.460 0.000 0.000 0.279 696 C C 2.260 177.248 174.990 -0.003 0.000 1.322 696 C CA 0.044 59.061 59.018 -0.001 0.000 1.734 696 C CB -0.682 27.054 27.740 -0.007 0.000 2.005 696 C HN 0.286 nan 8.230 nan 0.000 0.495 697 L N 0.825 122.012 121.223 -0.060 0.000 2.672 697 L HA 0.094 4.435 4.340 0.000 0.000 0.236 697 L C 0.466 177.404 176.870 0.113 0.000 1.186 697 L CA 0.243 55.037 54.840 -0.077 0.000 0.977 697 L CB -0.556 41.391 42.059 -0.186 0.000 1.203 697 L HN 0.217 nan 8.230 nan 0.000 0.448 698 K N 1.352 121.818 120.400 0.110 0.000 2.451 698 K HA 0.011 4.331 4.320 0.000 0.000 0.280 698 K C 0.952 177.619 176.600 0.113 0.000 1.020 698 K CA 0.200 56.541 56.287 0.089 0.000 1.008 698 K CB 1.082 33.616 32.500 0.057 0.000 0.917 698 K HN 0.182 nan 8.250 nan 0.000 0.478 699 K N 2.260 122.698 120.400 0.062 0.000 2.026 699 K HA -0.131 4.189 4.320 0.000 0.000 0.208 699 K C 0.250 176.838 176.600 -0.021 0.000 1.048 699 K CA 1.388 57.682 56.287 0.011 0.000 0.929 699 K CB 0.008 32.497 32.500 -0.019 0.000 0.713 699 K HN 0.356 nan 8.250 nan 0.000 0.439 700 K N 1.669 122.064 120.400 -0.007 0.000 2.349 700 K HA 0.037 4.357 4.320 0.000 0.000 0.288 700 K C 1.060 177.663 176.600 0.004 0.000 1.058 700 K CA -0.149 56.130 56.287 -0.013 0.000 0.953 700 K CB 0.992 33.486 32.500 -0.009 0.000 0.997 700 K HN 0.187 nan 8.250 nan 0.000 0.477 701 R N 2.515 123.012 120.500 -0.006 0.000 2.120 701 R HA -0.146 4.194 4.340 0.000 0.000 0.234 701 R C 0.214 176.532 176.300 0.030 0.000 1.123 701 R CA 1.586 57.695 56.100 0.015 0.000 0.975 701 R CB -0.029 30.269 30.300 -0.002 0.000 0.866 701 R HN 0.523 nan 8.270 nan 0.000 0.446 702 D N 1.150 121.561 120.400 0.018 0.000 2.348 702 D HA -0.086 4.554 4.640 0.000 0.000 0.216 702 D C 0.784 177.095 176.300 0.018 0.000 0.970 702 D CA 0.829 54.841 54.000 0.021 0.000 0.889 702 D CB 0.047 40.855 40.800 0.013 0.000 0.912 702 D HN 0.561 nan 8.370 nan 0.000 0.524 703 E N 0.305 120.516 120.200 0.019 0.000 2.489 703 E HA 0.072 4.422 4.350 0.000 0.000 0.193 703 E C 0.313 176.925 176.600 0.020 0.000 1.057 703 E CA -0.051 56.359 56.400 0.016 0.000 0.866 703 E CB 0.448 30.157 29.700 0.015 0.000 0.916 703 E HN 0.132 nan 8.360 nan 0.000 0.500 704 R N 1.948 122.465 120.500 0.028 0.000 2.457 704 R HA 0.236 4.576 4.340 0.000 0.000 0.284 704 R C -2.229 174.071 176.300 -0.000 0.000 1.024 704 R CA -1.752 54.363 56.100 0.024 0.000 1.025 704 R CB 0.462 30.793 30.300 0.052 0.000 1.063 704 R HN -0.030 nan 8.270 nan 0.000 0.493 705 P HA 0.142 nan 4.420 nan 0.000 0.276 705 P C -0.621 176.621 177.300 -0.096 0.000 1.252 705 P CA -0.263 62.805 63.100 -0.053 0.000 0.802 705 P CB 0.835 32.498 31.700 -0.061 0.000 1.035 706 L N 0.588 121.764 121.223 -0.078 0.000 2.387 706 L HA 0.284 4.624 4.340 0.000 0.000 0.266 706 L C 1.848 178.653 176.870 -0.109 0.000 1.059 706 L CA -0.754 54.042 54.840 -0.073 0.000 0.801 706 L CB 0.205 42.247 42.059 -0.029 0.000 1.223 706 L HN 0.261 nan 8.230 nan 0.000 0.456 707 F N 0.950 120.897 119.950 -0.005 0.000 2.161 707 F HA -0.092 4.435 4.527 0.000 0.000 0.300 707 F C -0.455 175.294 175.800 -0.084 0.000 1.089 707 F CA 1.611 59.554 58.000 -0.095 0.000 1.282 707 F CB -1.540 37.344 39.000 -0.193 0.000 1.010 707 F HN 0.465 nan 8.300 nan 0.000 0.485 708 P HA -0.254 nan 4.420 nan 0.000 0.216 708 P C 1.645 178.959 177.300 0.023 0.000 1.157 708 P CA 1.787 64.913 63.100 0.043 0.000 0.880 708 P CB -0.161 31.547 31.700 0.014 0.000 0.791 709 Q N -0.665 119.137 119.800 0.003 0.000 2.119 709 Q HA -0.122 4.218 4.340 0.000 0.000 0.201 709 Q C 2.078 178.075 176.000 -0.005 0.000 0.972 709 Q CA 1.154 56.954 55.803 -0.006 0.000 0.847 709 Q CB -0.445 28.282 28.738 -0.018 0.000 0.903 709 Q HN 0.225 nan 8.270 nan 0.000 0.433 710 I N 0.571 121.126 120.570 -0.025 0.000 2.142 710 I HA -0.312 3.858 4.170 0.000 0.000 0.240 710 I C 2.386 178.527 176.117 0.041 0.000 1.078 710 I CA 0.680 61.971 61.300 -0.014 0.000 1.343 710 I CB -0.363 37.563 38.000 -0.123 0.000 1.046 710 I HN 0.239 nan 8.210 nan 0.000 0.405 711 L N 1.302 122.556 121.223 0.051 0.000 1.990 711 L HA -0.261 4.079 4.340 0.000 0.000 0.213 711 L C 2.639 179.535 176.870 0.043 0.000 1.072 711 L CA 2.292 57.164 54.840 0.053 0.000 0.755 711 L CB -0.859 41.227 42.059 0.044 0.000 0.889 711 L HN 0.257 nan 8.230 nan 0.000 0.432 712 A N -1.416 121.424 122.820 0.032 0.000 1.903 712 A HA -0.296 4.024 4.320 0.000 0.000 0.219 712 A C 2.367 179.967 177.584 0.028 0.000 1.191 712 A CA 2.550 54.603 52.037 0.026 0.000 0.638 712 A CB -1.154 17.857 19.000 0.018 0.000 0.823 712 A HN 0.604 nan 8.150 nan 0.000 0.451 713 S N -0.102 115.617 115.700 0.031 0.000 2.368 713 S HA -0.101 4.369 4.470 0.000 0.000 0.225 713 S C 1.784 176.408 174.600 0.040 0.000 1.030 713 S CA 1.527 59.746 58.200 0.032 0.000 0.999 713 S CB -0.534 62.686 63.200 0.034 0.000 0.844 713 S HN 0.574 nan 8.310 nan 0.000 0.459 714 I N 1.484 122.088 120.570 0.057 0.000 2.315 714 I HA -0.137 4.033 4.170 0.000 0.000 0.248 714 I C 2.471 178.614 176.117 0.043 0.000 1.117 714 I CA 1.179 62.517 61.300 0.063 0.000 1.404 714 I CB -0.404 37.656 38.000 0.100 0.000 1.071 714 I HN 0.286 nan 8.210 nan 0.000 0.419 715 E N 0.827 121.050 120.200 0.037 0.000 2.208 715 E HA -0.169 4.181 4.350 0.000 0.000 0.193 715 E C 2.236 178.849 176.600 0.021 0.000 0.988 715 E CA 0.749 57.165 56.400 0.027 0.000 0.828 715 E CB 0.068 29.783 29.700 0.025 0.000 0.763 715 E HN 0.427 nan 8.360 nan 0.000 0.478 716 L N 0.853 122.089 121.223 0.021 0.000 2.109 716 L HA -0.106 4.234 4.340 0.000 0.000 0.207 716 L C 2.141 179.020 176.870 0.015 0.000 1.086 716 L CA 0.718 55.568 54.840 0.016 0.000 0.760 716 L CB -0.019 42.050 42.059 0.015 0.000 0.910 716 L HN 0.182 nan 8.230 nan 0.000 0.437 717 L N -2.381 118.853 121.223 0.018 0.000 2.395 717 L HA 0.195 4.535 4.340 0.000 0.000 0.218 717 L C 2.346 179.223 176.870 0.012 0.000 1.130 717 L CA 1.499 56.348 54.840 0.014 0.000 0.826 717 L CB -1.216 40.852 42.059 0.016 0.000 0.941 717 L HN 0.045 nan 8.230 nan 0.000 0.451 718 A N 0.635 123.464 122.820 0.015 0.000 1.872 718 A HA -0.083 4.237 4.320 0.000 0.000 0.214 718 A C 2.508 180.098 177.584 0.009 0.000 1.187 718 A CA 1.386 53.430 52.037 0.012 0.000 0.614 718 A CB -0.492 18.516 19.000 0.014 0.000 0.826 718 A HN 0.444 nan 8.150 nan 0.000 0.442 719 R N 0.407 120.913 120.500 0.009 0.000 2.120 719 R HA -0.078 4.262 4.340 0.000 0.000 0.234 719 R C 1.502 177.806 176.300 0.006 0.000 1.123 719 R CA 1.451 57.556 56.100 0.008 0.000 0.975 719 R CB -0.236 30.068 30.300 0.008 0.000 0.866 719 R HN 0.638 nan 8.270 nan 0.000 0.446 720 S N -0.204 115.499 115.700 0.006 0.000 2.618 720 S HA 0.081 4.551 4.470 0.000 0.000 0.242 720 S C 1.087 175.689 174.600 0.004 0.000 0.972 720 S CA -0.311 57.892 58.200 0.005 0.000 1.004 720 S CB 0.344 63.547 63.200 0.005 0.000 0.778 720 S HN 0.153 nan 8.310 nan 0.000 0.459 721 L N 1.456 122.681 121.223 0.004 0.000 2.453 721 L HA 0.428 4.768 4.340 0.000 0.000 0.190 721 L C -1.149 175.723 176.870 0.002 0.000 1.093 721 L CA 0.433 55.275 54.840 0.003 0.000 0.834 721 L CB -0.905 41.155 42.059 0.003 0.000 1.090 721 L HN 0.077 nan 8.230 nan 0.000 0.489 722 P HA -0.126 nan 4.420 nan 0.000 0.218 722 P C 0.338 177.640 177.300 0.003 0.000 1.149 722 P CA 1.091 64.193 63.100 0.003 0.000 0.817 722 P CB -0.025 31.677 31.700 0.003 0.000 0.785 723 K N 0.000 120.402 120.400 0.003 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 32.502 32.500 0.003 0.000 1.064 723 K HN 0.000 nan 8.250 nan 0.000 0.543