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 3ppj_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 0.000 175.899 176.300 -0.669 0.000 2.045 448 D CA 0.000 53.780 54.000 -0.367 0.000 0.868 448 D CB 0.000 40.658 40.800 -0.237 0.000 0.688 449 D N -0.650 119.487 120.400 -0.438 0.000 2.362 449 D HA 0.030 4.670 4.640 0.000 0.000 0.238 449 D C 0.519 176.539 176.300 -0.466 0.000 1.212 449 D CA 0.437 54.198 54.000 -0.399 0.000 0.902 449 D CB 0.366 41.095 40.800 -0.119 0.000 1.180 449 D HN 0.245 nan 8.370 nan 0.000 0.445 450 W N 0.001 121.350 121.300 0.083 0.000 3.127 450 W HA 0.166 4.826 4.660 0.000 0.000 0.344 450 W C 0.762 177.046 176.519 -0.393 0.000 1.151 450 W CA -0.586 56.753 57.345 -0.011 0.000 1.765 450 W CB 0.168 29.771 29.460 0.240 0.000 1.085 450 W HN 0.353 nan 8.180 nan 0.000 0.596 451 E N 1.807 121.742 120.200 -0.443 0.000 2.413 451 E HA 0.133 4.483 4.350 0.000 0.000 0.263 451 E C -0.315 176.050 176.600 -0.392 0.000 1.015 451 E CA 0.167 56.022 56.400 -0.908 0.000 0.916 451 E CB 0.568 29.980 29.700 -0.480 0.000 0.947 451 E HN 0.038 nan 8.360 nan 0.000 0.440 452 I N 5.745 126.088 120.570 -0.378 0.000 2.404 452 I HA 0.273 4.443 4.170 0.000 0.000 0.293 452 I C -2.117 173.944 176.117 -0.093 0.000 0.992 452 I CA -2.608 58.574 61.300 -0.197 0.000 1.149 452 I CB 1.673 39.429 38.000 -0.406 0.000 1.315 452 I HN 0.424 nan 8.210 nan 0.000 0.446 453 P HA -0.017 nan 4.420 nan 0.000 0.265 453 P C -0.596 176.711 177.300 0.011 0.000 1.193 453 P CA -0.131 62.977 63.100 0.014 0.000 0.765 453 P CB 0.330 32.057 31.700 0.046 0.000 0.823 454 D N 2.396 122.794 120.400 -0.002 0.000 2.583 454 D HA 0.086 4.726 4.640 0.000 0.000 0.232 454 D C 1.532 177.834 176.300 0.004 0.000 1.128 454 D CA 2.248 56.244 54.000 -0.007 0.000 0.859 454 D CB -0.057 40.738 40.800 -0.009 0.000 1.169 454 D HN 0.661 nan 8.370 nan 0.000 0.481 455 G N 3.395 112.195 108.800 0.000 0.000 2.234 455 G HA2 -0.320 3.641 3.960 0.000 0.000 0.235 455 G HA3 -0.320 3.641 3.960 0.000 0.000 0.235 455 G C 1.097 176.015 174.900 0.029 0.000 0.997 455 G CA 0.594 45.697 45.100 0.005 0.000 0.623 455 G HN 0.569 nan 8.290 nan 0.000 0.514 456 Q N -0.016 119.827 119.800 0.071 0.000 2.079 456 Q HA 0.124 4.464 4.340 0.000 0.000 0.200 456 Q C 1.336 177.471 176.000 0.225 0.000 0.974 456 Q CA 1.037 56.933 55.803 0.155 0.000 0.840 456 Q CB 0.108 29.041 28.738 0.325 0.000 0.898 456 Q HN 0.718 nan 8.270 nan 0.000 0.430 457 I N 1.911 122.570 120.570 0.148 0.000 2.471 457 I HA 0.038 4.208 4.170 0.000 0.000 0.286 457 I C -0.243 175.893 176.117 0.032 0.000 1.079 457 I CA 0.079 61.437 61.300 0.096 0.000 1.398 457 I CB 1.016 38.974 38.000 -0.070 0.000 1.403 457 I HN -0.142 nan 8.210 nan 0.000 0.530 458 T N 6.084 120.657 114.554 0.031 0.000 2.801 458 T HA 0.318 4.668 4.350 0.000 0.000 0.306 458 T C 0.069 174.742 174.700 -0.045 0.000 1.020 458 T CA -0.479 61.611 62.100 -0.016 0.000 0.948 458 T CB 0.873 69.730 68.868 -0.019 0.000 0.962 458 T HN 0.224 nan 8.240 nan 0.000 0.465 459 V N 3.583 123.446 119.914 -0.084 0.000 2.555 459 V HA 0.573 4.694 4.120 0.000 0.000 0.286 459 V C 1.069 177.100 176.094 -0.106 0.000 1.044 459 V CA 0.112 62.331 62.300 -0.135 0.000 1.026 459 V CB 1.095 32.752 31.823 -0.276 0.000 0.981 459 V HN 1.012 nan 8.190 nan 0.000 0.480 460 G N 2.776 111.541 108.800 -0.060 0.000 3.341 460 G HA2 0.249 4.209 3.960 0.000 0.000 0.177 460 G HA3 0.249 4.209 3.960 0.000 0.000 0.177 460 G C -0.210 174.732 174.900 0.071 0.000 1.236 460 G CA -0.470 44.617 45.100 -0.023 0.000 0.888 460 G HN 0.495 nan 8.290 nan 0.000 0.644 461 Q N 0.516 120.355 119.800 0.064 0.000 2.326 461 Q HA 0.014 4.355 4.340 0.000 0.000 0.314 461 Q C 0.151 176.306 176.000 0.258 0.000 1.091 461 Q CA 0.428 56.300 55.803 0.116 0.000 0.974 461 Q CB 0.862 29.628 28.738 0.046 0.000 1.220 461 Q HN 0.405 nan 8.270 nan 0.000 0.398 462 R N 3.182 123.814 120.500 0.220 0.000 2.297 462 R HA 0.209 4.549 4.340 0.000 0.000 0.308 462 R C 0.977 177.254 176.300 -0.038 0.000 1.029 462 R CA 0.030 56.119 56.100 -0.018 0.000 0.929 462 R CB 0.252 30.520 30.300 -0.052 0.000 1.046 462 R HN 0.759 nan 8.270 nan 0.000 0.461 463 I N 0.188 120.710 120.570 -0.082 0.000 4.403 463 I HA 0.510 4.680 4.170 0.000 0.000 0.331 463 I C 0.453 176.573 176.117 0.004 0.000 1.327 463 I CA -0.057 61.259 61.300 0.027 0.000 1.175 463 I CB 1.128 39.218 38.000 0.149 0.000 1.165 463 I HN 0.747 nan 8.210 nan 0.000 0.413 464 G N 0.777 109.533 108.800 -0.073 0.000 2.367 464 G HA2 0.354 4.314 3.960 0.000 0.000 0.272 464 G HA3 0.354 4.314 3.960 0.000 0.000 0.272 464 G C -1.510 173.342 174.900 -0.080 0.000 1.271 464 G CA -0.087 44.985 45.100 -0.046 0.000 0.893 464 G HN 0.130 nan 8.290 nan 0.000 0.485 465 S N -1.491 114.189 115.700 -0.033 0.000 2.677 465 S HA 0.951 5.421 4.470 0.000 0.000 0.304 465 S C 0.179 174.783 174.600 0.005 0.000 1.108 465 S CA 0.006 58.191 58.200 -0.025 0.000 0.944 465 S CB 1.717 64.904 63.200 -0.022 0.000 1.127 465 S HN 1.795 nan 8.310 nan 0.000 0.511 466 G N 0.468 109.278 108.800 0.017 0.000 2.727 466 G HA2 0.561 4.521 3.960 0.000 0.000 0.289 466 G HA3 0.561 4.521 3.960 0.000 0.000 0.289 466 G C -0.826 174.072 174.900 -0.003 0.000 1.418 466 G CA -0.710 44.406 45.100 0.028 0.000 0.818 466 G HN 0.912 nan 8.290 nan 0.000 0.486 467 S N -0.859 114.819 115.700 -0.037 0.000 2.563 467 S HA 0.195 4.665 4.470 0.000 0.000 0.294 467 S C 0.381 174.978 174.600 -0.005 0.000 1.279 467 S CA 0.459 58.552 58.200 -0.178 0.000 1.069 467 S CB -0.440 62.643 63.200 -0.195 0.000 0.828 467 S HN 1.283 nan 8.310 nan 0.000 0.497 468 F N 0.677 120.651 119.950 0.041 0.000 3.084 468 F HA -0.188 4.339 4.527 0.000 0.000 0.286 468 F C 1.132 176.975 175.800 0.072 0.000 0.855 468 F CA 0.708 58.741 58.000 0.054 0.000 1.091 468 F CB -1.757 37.280 39.000 0.062 0.000 1.177 468 F HN 1.168 nan 8.300 nan 0.000 0.542 469 G N -1.058 107.853 108.800 0.185 0.000 2.490 469 G HA2 0.600 4.560 3.960 0.000 0.000 0.308 469 G HA3 0.600 4.560 3.960 0.000 0.000 0.308 469 G C -1.308 173.651 174.900 0.099 0.000 1.286 469 G CA -0.132 45.065 45.100 0.163 0.000 0.825 469 G HN -0.051 nan 8.290 nan 0.000 0.479 470 T N 0.475 115.093 114.554 0.106 0.000 2.881 470 T HA 0.551 4.901 4.350 0.000 0.000 0.291 470 T C -0.395 174.251 174.700 -0.091 0.000 0.990 470 T CA -0.285 61.802 62.100 -0.022 0.000 0.976 470 T CB 1.652 70.518 68.868 -0.003 0.000 0.970 470 T HN 0.509 nan 8.240 nan 0.000 0.438 471 V N 4.386 124.198 119.914 -0.171 0.000 2.546 471 V HA 0.469 4.589 4.120 0.000 0.000 0.284 471 V C -0.883 175.046 176.094 -0.274 0.000 1.050 471 V CA -0.399 61.857 62.300 -0.073 0.000 0.981 471 V CB 0.219 32.056 31.823 0.023 0.000 0.990 471 V HN 0.780 nan 8.190 nan 0.000 0.474 472 Y N 2.227 122.591 120.300 0.106 0.000 2.570 472 Y HA 0.502 5.053 4.550 0.000 0.000 0.345 472 Y C 0.132 176.079 175.900 0.079 0.000 1.014 472 Y CA -1.102 57.045 58.100 0.077 0.000 1.063 472 Y CB 1.737 40.219 38.460 0.036 0.000 1.272 472 Y HN 0.468 nan 8.280 nan 0.000 0.477 473 K N 1.093 121.565 120.400 0.120 0.000 2.201 473 K HA 0.697 5.017 4.320 0.000 0.000 0.278 473 K C -0.268 176.240 176.600 -0.154 0.000 1.027 473 K CA -0.193 55.956 56.287 -0.230 0.000 0.909 473 K CB 0.643 32.678 32.500 -0.775 0.000 1.062 473 K HN 0.927 nan 8.250 nan 0.000 0.465 474 G N 2.581 111.291 108.800 -0.150 0.000 3.022 474 G HA2 0.441 4.401 3.960 0.000 0.000 0.284 474 G HA3 0.441 4.401 3.960 0.000 0.000 0.284 474 G C -1.453 173.403 174.900 -0.073 0.000 1.375 474 G CA -0.712 44.341 45.100 -0.078 0.000 0.902 474 G HN 0.481 nan 8.290 nan 0.000 0.538 475 K N -0.585 119.808 120.400 -0.010 0.000 2.426 475 K HA 0.393 4.713 4.320 0.000 0.000 0.254 475 K C -2.148 174.531 176.600 0.131 0.000 0.936 475 K CA -0.526 55.772 56.287 0.018 0.000 0.801 475 K CB 3.061 35.544 32.500 -0.028 0.000 1.139 475 K HN 0.532 nan 8.250 nan 0.000 0.424 476 W N 4.067 125.314 121.300 -0.088 0.000 2.533 476 W HA 0.143 4.802 4.660 -0.000 0.000 0.293 476 W C -0.693 175.777 176.519 -0.082 0.000 1.052 476 W CA -0.063 57.197 57.345 -0.141 0.000 1.118 476 W CB 0.141 29.541 29.460 -0.100 0.000 0.972 476 W HN 0.753 nan 8.180 nan 0.000 0.300 477 H N 2.547 121.360 119.070 -0.428 0.000 2.677 477 H HA -0.076 4.480 4.556 0.000 0.000 0.321 477 H C 0.738 175.985 175.328 -0.135 0.000 1.171 477 H CA 2.211 58.044 56.048 -0.359 0.000 1.139 477 H CB -1.209 28.207 29.762 -0.576 0.000 1.515 477 H HN 1.280 nan 8.280 nan 0.000 0.423 478 G N -0.319 108.486 108.800 0.008 0.000 2.422 478 G HA2 -0.110 3.850 3.960 0.000 0.000 0.607 478 G HA3 -0.110 3.850 3.960 0.000 0.000 0.607 478 G C -1.037 173.887 174.900 0.039 0.000 1.270 478 G CA -0.368 44.751 45.100 0.031 0.000 0.992 478 G HN 0.244 nan 8.290 nan 0.000 0.499 479 D N 0.456 120.875 120.400 0.032 0.000 2.350 479 D HA 0.499 5.139 4.640 0.000 0.000 0.249 479 D C 0.786 177.149 176.300 0.106 0.000 1.119 479 D CA 0.977 54.962 54.000 -0.026 0.000 0.886 479 D CB 1.531 42.258 40.800 -0.122 0.000 1.195 479 D HN 1.384 nan 8.370 nan 0.000 0.437 480 V N -1.715 118.247 119.914 0.081 0.000 3.087 480 V HA 0.843 4.963 4.120 0.000 0.000 0.306 480 V C -0.793 175.438 176.094 0.229 0.000 1.187 480 V CA -1.273 61.145 62.300 0.196 0.000 0.999 480 V CB 1.631 33.559 31.823 0.175 0.000 1.049 480 V HN 0.545 nan 8.190 nan 0.000 0.431 481 A N 2.534 125.544 122.820 0.317 0.000 2.301 481 A HA 0.853 5.173 4.320 0.000 0.000 0.298 481 A C -0.371 177.324 177.584 0.184 0.000 1.185 481 A CA -0.550 51.685 52.037 0.330 0.000 0.830 481 A CB 0.999 20.157 19.000 0.263 0.000 1.112 481 A HN 1.599 nan 8.150 nan 0.000 0.508 482 V N 2.543 122.577 119.914 0.199 0.000 2.487 482 V HA 0.444 4.564 4.120 0.000 0.000 0.298 482 V C -0.031 176.210 176.094 0.245 0.000 1.028 482 V CA -0.730 61.678 62.300 0.180 0.000 0.860 482 V CB 1.595 33.503 31.823 0.142 0.000 0.991 482 V HN 0.904 nan 8.190 nan 0.000 0.427 483 K N 4.260 124.786 120.400 0.211 0.000 2.367 483 K HA 0.636 4.956 4.320 0.000 0.000 0.263 483 K C -0.907 175.839 176.600 0.243 0.000 1.000 483 K CA -0.575 55.843 56.287 0.220 0.000 0.891 483 K CB 1.194 33.802 32.500 0.180 0.000 1.117 483 K HN 0.689 nan 8.250 nan 0.000 0.443 484 M N 5.133 124.899 119.600 0.277 0.000 2.113 484 M HA 0.214 4.694 4.480 0.000 0.000 0.352 484 M C 0.268 176.687 176.300 0.197 0.000 1.170 484 M CA -0.401 55.035 55.300 0.227 0.000 1.053 484 M CB 1.025 33.763 32.600 0.230 0.000 1.601 484 M HN 0.500 nan 8.290 nan 0.000 0.459 485 L N 4.264 125.587 121.223 0.167 0.000 2.645 485 L HA 0.227 4.567 4.340 0.000 0.000 0.234 485 L C -0.263 176.666 176.870 0.098 0.000 1.165 485 L CA 0.510 55.447 54.840 0.162 0.000 0.944 485 L CB -1.926 40.244 42.059 0.185 0.000 1.149 485 L HN 0.836 nan 8.230 nan 0.000 0.446 486 N N -2.895 115.855 118.700 0.085 0.000 3.348 486 N HA 0.290 5.030 4.740 0.000 0.000 0.233 486 N C -0.109 175.438 175.510 0.060 0.000 1.440 486 N CA -0.716 52.368 53.050 0.057 0.000 0.887 486 N CB 1.578 40.072 38.487 0.011 0.000 1.410 486 N HN -0.233 nan 8.380 nan 0.000 0.502 487 V N -1.945 117.998 119.914 0.049 0.000 3.324 487 V HA 0.225 4.345 4.120 0.000 0.000 0.192 487 V C 2.086 178.188 176.094 0.013 0.000 1.223 487 V CA 1.359 63.679 62.300 0.034 0.000 1.400 487 V CB -1.285 30.561 31.823 0.038 0.000 1.277 487 V HN 0.958 nan 8.190 nan 0.000 0.486 488 T N 1.317 115.878 114.554 0.011 0.000 5.359 488 T HA 0.090 4.440 4.350 0.000 0.000 0.188 488 T C 0.755 175.449 174.700 -0.010 0.000 1.112 488 T CA 0.938 63.039 62.100 0.001 0.000 1.355 488 T CB -0.931 67.940 68.868 0.005 0.000 0.876 488 T HN 1.394 nan 8.240 nan 0.000 0.276 489 A N 2.501 125.315 122.820 -0.011 0.000 2.312 489 A HA 0.647 4.967 4.320 0.000 0.000 0.326 489 A C -2.328 175.242 177.584 -0.024 0.000 1.172 489 A CA -1.954 50.070 52.037 -0.021 0.000 0.821 489 A CB 0.169 19.157 19.000 -0.018 0.000 1.166 489 A HN 0.696 nan 8.150 nan 0.000 0.493 490 P HA 0.170 nan 4.420 nan 0.000 0.267 490 P C -0.080 177.198 177.300 -0.037 0.000 1.205 490 P CA 0.270 63.339 63.100 -0.052 0.000 0.765 490 P CB 0.324 31.969 31.700 -0.092 0.000 0.828 491 T N 5.217 119.755 114.554 -0.028 0.000 2.860 491 T HA 0.136 4.486 4.350 0.000 0.000 0.299 491 T C -1.090 173.589 174.700 -0.035 0.000 1.045 491 T CA -0.930 61.157 62.100 -0.022 0.000 1.071 491 T CB -0.026 68.837 68.868 -0.009 0.000 0.985 491 T HN 0.387 nan 8.240 nan 0.000 0.537 492 P HA -0.107 nan 4.420 nan 0.000 0.226 492 P C 1.313 178.585 177.300 -0.046 0.000 1.153 492 P CA 0.762 63.842 63.100 -0.034 0.000 0.777 492 P CB 0.301 31.988 31.700 -0.023 0.000 0.794 493 Q N 1.690 121.465 119.800 -0.041 0.000 1.993 493 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 493 Q C 2.347 178.267 176.000 -0.133 0.000 0.984 493 Q CA 2.122 57.890 55.803 -0.058 0.000 0.837 493 Q CB -1.114 27.617 28.738 -0.013 0.000 0.902 493 Q HN 0.277 nan 8.270 nan 0.000 0.423 494 Q N -0.260 119.473 119.800 -0.110 0.000 2.119 494 Q HA -0.087 4.253 4.340 0.000 0.000 0.201 494 Q C 2.041 177.965 176.000 -0.126 0.000 0.972 494 Q CA 0.914 56.625 55.803 -0.153 0.000 0.847 494 Q CB -0.293 28.408 28.738 -0.061 0.000 0.903 494 Q HN 0.332 nan 8.270 nan 0.000 0.433 495 L N 1.337 122.510 121.223 -0.085 0.000 2.127 495 L HA -0.208 4.132 4.340 0.000 0.000 0.211 495 L C 2.291 179.151 176.870 -0.017 0.000 1.089 495 L CA 1.838 56.648 54.840 -0.050 0.000 0.757 495 L CB -0.627 41.401 42.059 -0.051 0.000 0.899 495 L HN 0.292 nan 8.230 nan 0.000 0.434 496 Q N -0.186 119.569 119.800 -0.075 0.000 2.033 496 Q HA -0.026 4.314 4.340 0.000 0.000 0.196 496 Q C 2.173 178.093 176.000 -0.133 0.000 0.970 496 Q CA 2.083 57.835 55.803 -0.085 0.000 0.828 496 Q CB -0.347 28.337 28.738 -0.090 0.000 0.895 496 Q HN 0.415 nan 8.270 nan 0.000 0.440 497 A N -0.253 122.401 122.820 -0.278 0.000 2.024 497 A HA -0.147 4.173 4.320 0.000 0.000 0.220 497 A C 2.012 179.470 177.584 -0.209 0.000 1.164 497 A CA 1.374 53.154 52.037 -0.427 0.000 0.643 497 A CB -0.917 17.309 19.000 -1.291 0.000 0.806 497 A HN 0.513 nan 8.150 nan 0.000 0.451 498 F N 0.590 120.390 119.950 -0.249 0.000 2.039 498 F HA -0.108 4.419 4.527 0.000 0.000 0.294 498 F C 2.155 177.850 175.800 -0.176 0.000 1.130 498 F CA 2.031 59.935 58.000 -0.161 0.000 1.189 498 F CB -0.100 38.825 39.000 -0.126 0.000 0.983 498 F HN -0.029 nan 8.300 nan 0.000 0.471 499 K N 0.749 121.136 120.400 -0.022 0.000 2.160 499 K HA -0.249 4.071 4.320 0.000 0.000 0.206 499 K C 1.790 178.253 176.600 -0.229 0.000 1.047 499 K CA 1.563 57.758 56.287 -0.154 0.000 0.930 499 K CB -1.156 31.324 32.500 -0.032 0.000 0.720 499 K HN 0.398 nan 8.250 nan 0.000 0.450 500 N N 1.299 119.892 118.700 -0.178 0.000 2.039 500 N HA -0.192 4.548 4.740 0.000 0.000 0.193 500 N C 1.780 177.164 175.510 -0.210 0.000 1.044 500 N CA 1.980 54.935 53.050 -0.158 0.000 0.847 500 N CB -0.128 38.292 38.487 -0.111 0.000 1.030 500 N HN 0.320 nan 8.380 nan 0.000 0.422 501 E N -0.433 119.629 120.200 -0.230 0.000 2.038 501 E HA -0.157 4.193 4.350 0.000 0.000 0.195 501 E C 1.859 178.216 176.600 -0.405 0.000 1.000 501 E CA 1.648 57.910 56.400 -0.231 0.000 0.803 501 E CB -0.147 29.457 29.700 -0.161 0.000 0.750 501 E HN 0.216 nan 8.360 nan 0.000 0.448 502 V N 0.704 120.265 119.914 -0.588 0.000 2.392 502 V HA -0.231 3.889 4.120 0.000 0.000 0.249 502 V C 2.365 178.089 176.094 -0.616 0.000 1.059 502 V CA 1.911 63.755 62.300 -0.760 0.000 1.051 502 V CB -0.922 30.374 31.823 -0.879 0.000 0.658 502 V HN 0.548 nan 8.190 nan 0.000 0.455 503 G N -0.824 107.726 108.800 -0.416 0.000 2.471 503 G HA2 -0.116 3.845 3.960 0.000 0.000 0.219 503 G HA3 -0.116 3.845 3.960 0.000 0.000 0.219 503 G C 1.486 176.236 174.900 -0.249 0.000 1.125 503 G CA 1.149 46.085 45.100 -0.274 0.000 0.775 503 G HN 0.434 nan 8.290 nan 0.000 0.548 504 V N 0.420 120.160 119.914 -0.291 0.000 2.436 504 V HA 0.066 4.186 4.120 0.000 0.000 0.240 504 V C 2.779 178.645 176.094 -0.381 0.000 1.040 504 V CA 0.699 62.850 62.300 -0.249 0.000 1.052 504 V CB -0.399 31.326 31.823 -0.163 0.000 0.707 504 V HN 0.288 nan 8.190 nan 0.000 0.469 505 L N 0.972 121.851 121.223 -0.573 0.000 2.013 505 L HA -0.235 4.105 4.340 0.000 0.000 0.212 505 L C 2.596 179.134 176.870 -0.553 0.000 1.073 505 L CA 2.290 56.707 54.840 -0.705 0.000 0.753 505 L CB -0.712 40.778 42.059 -0.949 0.000 0.890 505 L HN 0.455 nan 8.230 nan 0.000 0.432 506 R N 0.250 120.380 120.500 -0.617 0.000 2.369 506 R HA -0.084 4.256 4.340 0.000 0.000 0.200 506 R C 1.482 177.726 176.300 -0.093 0.000 1.046 506 R CA 0.859 56.787 56.100 -0.287 0.000 1.057 506 R CB -0.301 29.907 30.300 -0.154 0.000 0.888 506 R HN 0.298 nan 8.270 nan 0.000 0.474 507 K N 0.589 120.911 120.400 -0.129 0.000 2.355 507 K HA 0.043 4.363 4.320 0.000 0.000 0.198 507 K C -0.167 176.449 176.600 0.026 0.000 1.039 507 K CA 0.537 56.801 56.287 -0.038 0.000 1.075 507 K CB 1.168 33.632 32.500 -0.060 0.000 0.870 507 K HN 0.322 nan 8.250 nan 0.000 0.540 508 T N -0.428 114.120 114.554 -0.010 0.000 2.743 508 T HA 0.429 4.779 4.350 0.000 0.000 0.292 508 T C -0.234 174.501 174.700 0.058 0.000 0.972 508 T CA -0.835 61.341 62.100 0.126 0.000 0.967 508 T CB 1.174 70.021 68.868 -0.035 0.000 0.926 508 T HN -0.046 nan 8.240 nan 0.000 0.459 509 R N 2.749 123.313 120.500 0.106 0.000 2.513 509 R HA 0.335 4.675 4.340 0.000 0.000 0.283 509 R C -0.912 175.273 176.300 -0.192 0.000 1.535 509 R CA -0.678 55.406 56.100 -0.027 0.000 1.315 509 R CB 0.642 30.959 30.300 0.028 0.000 1.163 509 R HN 0.734 nan 8.270 nan 0.000 0.573 510 H N 1.149 119.972 119.070 -0.412 0.000 2.961 510 H HA 0.093 4.650 4.556 0.000 0.000 0.371 510 H C 1.005 176.164 175.328 -0.281 0.000 1.190 510 H CA -0.454 55.279 56.048 -0.525 0.000 1.138 510 H CB 2.211 31.336 29.762 -1.061 0.000 1.816 510 H HN 0.214 nan 8.280 nan 0.000 0.551 511 V N 1.273 120.903 119.914 -0.474 0.000 2.594 511 V HA -0.125 3.996 4.120 0.000 0.000 0.253 511 V C 0.906 177.010 176.094 0.016 0.000 1.069 511 V CA 2.153 64.338 62.300 -0.192 0.000 1.082 511 V CB -0.524 31.161 31.823 -0.230 0.000 0.680 511 V HN 0.599 nan 8.190 nan 0.000 0.469 512 N N 0.017 118.875 118.700 0.262 0.000 2.325 512 N HA 0.253 4.993 4.740 0.000 0.000 0.182 512 N C 0.044 175.606 175.510 0.087 0.000 1.088 512 N CA -0.134 53.006 53.050 0.151 0.000 0.879 512 N CB 0.314 38.871 38.487 0.117 0.000 0.983 512 N HN 0.352 nan 8.380 nan 0.000 0.471 513 I N 1.595 122.210 120.570 0.075 0.000 2.396 513 I HA 0.143 4.314 4.170 0.000 0.000 0.292 513 I C 0.241 176.401 176.117 0.071 0.000 0.999 513 I CA -1.140 60.222 61.300 0.103 0.000 1.310 513 I CB 0.610 38.646 38.000 0.060 0.000 1.404 513 I HN 0.006 nan 8.210 nan 0.000 0.496 514 L N 6.445 127.748 121.223 0.134 0.000 2.513 514 L HA 0.027 4.367 4.340 0.000 0.000 0.272 514 L C -0.067 176.800 176.870 -0.005 0.000 1.187 514 L CA 0.050 54.922 54.840 0.053 0.000 0.895 514 L CB 0.124 42.236 42.059 0.087 0.000 1.147 514 L HN 0.468 nan 8.230 nan 0.000 0.483 515 L N 6.720 127.913 121.223 -0.049 0.000 2.433 515 L HA 0.180 4.520 4.340 0.000 0.000 0.275 515 L C -0.528 176.313 176.870 -0.048 0.000 1.128 515 L CA 0.420 55.221 54.840 -0.065 0.000 0.875 515 L CB -0.225 41.779 42.059 -0.090 0.000 1.171 515 L HN 0.535 nan 8.230 nan 0.000 0.463 516 F N 6.162 125.987 119.950 -0.209 0.000 2.504 516 F HA 0.240 4.767 4.527 0.000 0.000 0.369 516 F C 0.780 176.413 175.800 -0.279 0.000 1.082 516 F CA 0.105 57.959 58.000 -0.242 0.000 1.216 516 F CB 0.802 39.613 39.000 -0.316 0.000 1.108 516 F HN 0.689 nan 8.300 nan 0.000 0.554 517 M N 3.801 122.851 119.600 -0.915 0.000 2.638 517 M HA 0.359 4.839 4.480 0.000 0.000 0.256 517 M C 0.643 176.399 176.300 -0.905 0.000 1.282 517 M CA 0.515 55.397 55.300 -0.697 0.000 1.155 517 M CB 0.791 33.266 32.600 -0.208 0.000 1.345 517 M HN 0.776 nan 8.290 nan 0.000 0.523 518 G N -0.272 107.846 108.800 -1.137 0.000 2.349 518 G HA2 0.426 4.387 3.960 0.000 0.000 0.294 518 G HA3 0.426 4.387 3.960 0.000 0.000 0.294 518 G C -2.341 172.438 174.900 -0.202 0.000 1.380 518 G CA -0.739 43.944 45.100 -0.694 0.000 0.811 518 G HN 0.223 nan 8.290 nan 0.000 0.519 519 Y N -1.509 118.782 120.300 -0.016 0.000 2.581 519 Y HA 0.886 5.436 4.550 0.000 0.000 0.345 519 Y C -0.370 175.595 175.900 0.108 0.000 1.036 519 Y CA -1.335 56.852 58.100 0.146 0.000 1.042 519 Y CB 1.979 40.617 38.460 0.298 0.000 1.289 519 Y HN 0.848 nan 8.280 nan 0.000 0.471 520 S N 0.016 115.918 115.700 0.335 0.000 2.541 520 S HA 0.524 4.994 4.470 0.000 0.000 0.280 520 S C 0.091 174.806 174.600 0.193 0.000 1.112 520 S CA 0.068 58.359 58.200 0.152 0.000 0.925 520 S CB 1.395 64.591 63.200 -0.006 0.000 1.067 520 S HN 1.087 nan 8.310 nan 0.000 0.479 521 T N 2.035 116.651 114.554 0.104 0.000 2.999 521 T HA 0.272 4.622 4.350 0.000 0.000 0.247 521 T C 1.385 176.052 174.700 -0.055 0.000 1.012 521 T CA -0.040 62.030 62.100 -0.051 0.000 1.048 521 T CB -0.270 68.590 68.868 -0.015 0.000 1.020 521 T HN 0.516 nan 8.240 nan 0.000 0.478 522 K N 2.085 122.474 120.400 -0.019 0.000 2.002 522 K HA 0.039 4.359 4.320 0.000 0.000 0.209 522 K C -0.190 176.390 176.600 -0.032 0.000 1.048 522 K CA 1.795 58.068 56.287 -0.022 0.000 0.930 522 K CB -0.819 31.674 32.500 -0.012 0.000 0.714 522 K HN 0.409 nan 8.250 nan 0.000 0.438 523 P HA -0.063 nan 4.420 nan 0.000 0.213 523 P C -0.021 177.252 177.300 -0.045 0.000 1.169 523 P CA 1.257 64.334 63.100 -0.037 0.000 0.885 523 P CB 0.357 32.034 31.700 -0.040 0.000 0.779 524 Q N -1.573 118.196 119.800 -0.051 0.000 2.565 524 Q HA 0.493 4.833 4.340 0.000 0.000 0.294 524 Q C -0.857 175.083 176.000 -0.099 0.000 1.005 524 Q CA -0.962 54.802 55.803 -0.064 0.000 0.771 524 Q CB 1.674 30.391 28.738 -0.035 0.000 1.486 524 Q HN -0.074 nan 8.270 nan 0.000 0.422 525 L N 1.473 122.591 121.223 -0.173 0.000 2.418 525 L HA 0.562 4.902 4.340 0.000 0.000 0.274 525 L C -0.372 176.506 176.870 0.015 0.000 1.135 525 L CA -0.089 54.551 54.840 -0.335 0.000 0.870 525 L CB 0.168 41.879 42.059 -0.580 0.000 1.154 525 L HN 0.637 nan 8.230 nan 0.000 0.462 526 A N 5.640 128.597 122.820 0.228 0.000 2.520 526 A HA 0.761 5.081 4.320 0.000 0.000 0.298 526 A C -0.929 176.895 177.584 0.400 0.000 1.051 526 A CA -0.488 51.720 52.037 0.284 0.000 0.690 526 A CB 1.413 20.491 19.000 0.130 0.000 1.281 526 A HN 0.605 nan 8.150 nan 0.000 0.402 527 I N 2.479 123.225 120.570 0.292 0.000 2.382 527 I HA 0.333 4.503 4.170 0.000 0.000 0.286 527 I C -0.744 175.459 176.117 0.144 0.000 1.002 527 I CA -0.854 60.592 61.300 0.243 0.000 1.135 527 I CB 1.802 39.914 38.000 0.187 0.000 1.288 527 I HN 0.337 nan 8.210 nan 0.000 0.448 528 V N 5.711 125.654 119.914 0.047 0.000 2.383 528 V HA 0.414 4.534 4.120 0.000 0.000 0.275 528 V C 0.515 176.563 176.094 -0.077 0.000 1.036 528 V CA -0.231 62.032 62.300 -0.061 0.000 0.889 528 V CB 1.355 33.020 31.823 -0.263 0.000 0.985 528 V HN 0.878 nan 8.190 nan 0.000 0.459 529 T N 1.603 116.157 114.554 0.000 0.000 2.910 529 T HA 0.595 4.945 4.350 0.000 0.000 0.287 529 T C -0.194 174.521 174.700 0.024 0.000 1.050 529 T CA -0.896 61.196 62.100 -0.015 0.000 1.011 529 T CB 1.638 70.512 68.868 0.010 0.000 1.195 529 T HN 0.722 nan 8.240 nan 0.000 0.540 530 Q N 0.351 120.148 119.800 -0.004 0.000 2.700 530 Q HA 0.087 4.427 4.340 0.000 0.000 0.232 530 Q C -0.711 175.344 176.000 0.092 0.000 1.110 530 Q CA -0.735 55.086 55.803 0.029 0.000 1.026 530 Q CB 0.725 29.425 28.738 -0.063 0.000 1.311 530 Q HN 0.790 nan 8.270 nan 0.000 0.583 531 W N 0.625 121.875 121.300 -0.083 0.000 2.666 531 W HA 0.509 5.169 4.660 0.000 0.000 0.334 531 W C -1.990 174.495 176.519 -0.055 0.000 1.051 531 W CA -1.166 56.139 57.345 -0.065 0.000 1.224 531 W CB 1.929 31.386 29.460 -0.005 0.000 1.405 531 W HN 0.699 nan 8.180 nan 0.000 0.513 532 C N 4.865 123.608 119.300 -0.928 0.000 2.301 532 C HA 0.209 4.669 4.460 0.000 0.000 0.323 532 C C 0.290 174.915 174.990 -0.609 0.000 1.265 532 C CA -0.583 58.161 59.018 -0.456 0.000 1.503 532 C CB 0.573 28.139 27.740 -0.290 0.000 2.195 532 C HN 0.582 nan 8.230 nan 0.000 0.477 533 E N 1.579 121.741 120.200 -0.064 0.000 2.373 533 E HA 0.481 4.831 4.350 0.000 0.000 0.267 533 E C 0.587 177.196 176.600 0.014 0.000 1.032 533 E CA 1.474 57.908 56.400 0.056 0.000 0.889 533 E CB 0.550 30.356 29.700 0.176 0.000 0.984 533 E HN 1.209 nan 8.360 nan 0.000 0.425 534 G N 2.324 111.144 108.800 0.033 0.000 2.862 534 G HA2 -0.155 3.806 3.960 0.000 0.000 0.686 534 G HA3 -0.155 3.806 3.960 0.000 0.000 0.686 534 G C 0.102 175.051 174.900 0.082 0.000 1.134 534 G CA -0.100 45.050 45.100 0.082 0.000 0.791 534 G HN 0.577 nan 8.290 nan 0.000 0.592 535 S N -0.238 115.500 115.700 0.064 0.000 2.546 535 S HA 0.815 5.285 4.470 0.000 0.000 0.265 535 S C 1.462 176.187 174.600 0.209 0.000 1.190 535 S CA 0.469 58.679 58.200 0.016 0.000 1.014 535 S CB 0.289 63.307 63.200 -0.304 0.000 1.087 535 S HN 2.161 nan 8.310 nan 0.000 0.525 536 S N 0.979 116.771 115.700 0.154 0.000 2.601 536 S HA 0.267 4.737 4.470 0.000 0.000 0.271 536 S C 1.080 175.767 174.600 0.146 0.000 1.305 536 S CA -0.620 57.584 58.200 0.008 0.000 1.022 536 S CB 0.796 63.838 63.200 -0.264 0.000 0.940 536 S HN 0.575 nan 8.310 nan 0.000 0.525 537 L N 1.576 122.824 121.223 0.042 0.000 2.089 537 L HA -0.112 4.228 4.340 0.000 0.000 0.213 537 L C 2.043 178.978 176.870 0.108 0.000 1.079 537 L CA 1.986 56.872 54.840 0.076 0.000 0.758 537 L CB -1.458 40.578 42.059 -0.038 0.000 0.891 537 L HN 0.918 nan 8.230 nan 0.000 0.433 538 Y N -0.702 119.593 120.300 -0.009 0.000 2.097 538 Y HA -0.334 4.216 4.550 0.000 0.000 0.282 538 Y C 2.877 178.806 175.900 0.050 0.000 1.152 538 Y CA 2.345 60.471 58.100 0.042 0.000 1.136 538 Y CB -0.607 37.915 38.460 0.103 0.000 0.975 538 Y HN 0.421 nan 8.280 nan 0.000 0.498 539 H N -0.855 118.348 119.070 0.222 0.000 2.319 539 H HA -0.220 4.336 4.556 0.000 0.000 0.299 539 H C 2.135 177.432 175.328 -0.052 0.000 1.092 539 H CA 2.284 58.387 56.048 0.092 0.000 1.302 539 H CB -0.383 29.414 29.762 0.058 0.000 1.373 539 H HN 0.493 nan 8.280 nan 0.000 0.497 540 H N -0.423 118.727 119.070 0.134 0.000 2.387 540 H HA -0.107 4.449 4.556 0.000 0.000 0.299 540 H C 2.260 177.556 175.328 -0.052 0.000 1.090 540 H CA 1.208 57.315 56.048 0.098 0.000 1.332 540 H CB 0.239 30.159 29.762 0.264 0.000 1.386 540 H HN 0.272 nan 8.280 nan 0.000 0.516 541 L N -0.514 120.634 121.223 -0.125 0.000 2.253 541 L HA -0.038 4.302 4.340 0.000 0.000 0.205 541 L C 1.727 178.313 176.870 -0.474 0.000 1.078 541 L CA 1.374 55.988 54.840 -0.377 0.000 0.805 541 L CB -0.162 41.469 42.059 -0.712 0.000 0.963 541 L HN 0.303 nan 8.230 nan 0.000 0.459 542 H N -2.595 116.308 119.070 -0.278 0.000 3.046 542 H HA 0.317 4.873 4.556 0.000 0.000 0.262 542 H C 1.481 176.634 175.328 -0.291 0.000 1.044 542 H CA 0.075 55.916 56.048 -0.346 0.000 1.209 542 H CB 1.328 30.712 29.762 -0.630 0.000 1.507 542 H HN 0.072 nan 8.280 nan 0.000 0.507 543 I N 0.910 121.331 120.570 -0.249 0.000 3.196 543 I HA -0.008 4.162 4.170 0.000 0.000 0.248 543 I C 2.147 178.094 176.117 -0.284 0.000 1.105 543 I CA 0.641 61.770 61.300 -0.285 0.000 1.482 543 I CB -0.630 37.056 38.000 -0.525 0.000 1.400 543 I HN 0.066 nan 8.210 nan 0.000 0.464 544 I N -1.025 119.319 120.570 -0.377 0.000 3.793 544 I HA 0.220 4.390 4.170 0.000 0.000 0.315 544 I C -0.024 176.018 176.117 -0.125 0.000 1.275 544 I CA 0.163 61.335 61.300 -0.214 0.000 1.214 544 I CB -0.494 37.398 38.000 -0.181 0.000 1.018 544 I HN 0.209 nan 8.210 nan 0.000 0.439 545 E N 1.778 121.905 120.200 -0.121 0.000 2.269 545 E HA -0.175 4.175 4.350 0.000 0.000 0.223 545 E C -0.340 176.221 176.600 -0.065 0.000 1.244 545 E CA 0.577 56.932 56.400 -0.075 0.000 0.713 545 E CB -1.785 27.878 29.700 -0.060 0.000 1.178 545 E HN 0.587 nan 8.360 nan 0.000 0.370 546 T N 1.143 115.668 114.554 -0.050 0.000 2.908 546 T HA 0.030 4.380 4.350 0.000 0.000 0.301 546 T C 0.511 175.101 174.700 -0.184 0.000 1.019 546 T CA 0.423 62.438 62.100 -0.142 0.000 1.152 546 T CB 0.541 69.321 68.868 -0.146 0.000 0.966 546 T HN 0.113 nan 8.240 nan 0.000 0.540 547 K N 3.069 123.336 120.400 -0.223 0.000 2.299 547 K HA 0.373 4.693 4.320 0.000 0.000 0.268 547 K C -0.586 175.908 176.600 -0.176 0.000 1.075 547 K CA -0.325 55.887 56.287 -0.125 0.000 0.936 547 K CB 0.373 32.828 32.500 -0.075 0.000 1.228 547 K HN 0.403 nan 8.250 nan 0.000 0.454 548 F N 1.350 121.272 119.950 -0.047 0.000 2.378 548 F HA 0.181 4.708 4.527 0.000 0.000 0.319 548 F C 1.165 176.937 175.800 -0.046 0.000 1.155 548 F CA -0.358 57.610 58.000 -0.053 0.000 1.157 548 F CB 0.744 39.700 39.000 -0.073 0.000 1.252 548 F HN 0.379 nan 8.300 nan 0.000 0.550 549 E N 0.723 121.029 120.200 0.176 0.000 2.349 549 E HA 0.076 4.426 4.350 0.000 0.000 0.262 549 E C 0.750 177.390 176.600 0.068 0.000 1.088 549 E CA -0.586 55.864 56.400 0.084 0.000 0.899 549 E CB 0.908 30.642 29.700 0.056 0.000 1.044 549 E HN 0.548 nan 8.360 nan 0.000 0.420 550 M N 1.628 121.246 119.600 0.029 0.000 2.159 550 M HA -0.118 4.362 4.480 0.000 0.000 0.263 550 M C 1.317 177.617 176.300 0.000 0.000 1.063 550 M CA 1.629 56.934 55.300 0.007 0.000 1.110 550 M CB -0.179 32.420 32.600 -0.002 0.000 1.374 550 M HN 0.582 nan 8.290 nan 0.000 0.411 551 I N -0.592 119.983 120.570 0.009 0.000 2.394 551 I HA -0.207 3.963 4.170 0.000 0.000 0.251 551 I C 2.344 178.459 176.117 -0.004 0.000 1.136 551 I CA 1.200 62.502 61.300 0.003 0.000 1.425 551 I CB -0.932 37.073 38.000 0.009 0.000 1.079 551 I HN 0.188 nan 8.210 nan 0.000 0.425 552 K N 0.633 121.038 120.400 0.008 0.000 2.062 552 K HA 0.028 4.348 4.320 0.000 0.000 0.205 552 K C 2.125 178.654 176.600 -0.119 0.000 1.051 552 K CA 1.202 57.480 56.287 -0.016 0.000 0.941 552 K CB -0.321 32.237 32.500 0.097 0.000 0.719 552 K HN 0.296 nan 8.250 nan 0.000 0.440 553 L N 0.597 121.752 121.223 -0.113 0.000 2.017 553 L HA -0.178 4.162 4.340 0.000 0.000 0.208 553 L C 2.430 179.232 176.870 -0.113 0.000 1.073 553 L CA 1.145 55.882 54.840 -0.172 0.000 0.745 553 L CB -0.453 41.543 42.059 -0.105 0.000 0.894 553 L HN 0.097 nan 8.230 nan 0.000 0.432 554 I N -0.062 120.473 120.570 -0.059 0.000 2.226 554 I HA -0.313 3.857 4.170 0.000 0.000 0.245 554 I C 2.208 178.315 176.117 -0.017 0.000 1.100 554 I CA 1.536 62.821 61.300 -0.025 0.000 1.374 554 I CB -0.380 37.614 38.000 -0.010 0.000 1.057 554 I HN 0.302 nan 8.210 nan 0.000 0.413 555 D N 1.328 121.707 120.400 -0.035 0.000 2.097 555 D HA -0.164 4.476 4.640 0.000 0.000 0.195 555 D C 2.181 178.457 176.300 -0.040 0.000 0.989 555 D CA 1.354 55.337 54.000 -0.028 0.000 0.827 555 D CB -0.041 40.740 40.800 -0.033 0.000 0.966 555 D HN 0.278 nan 8.370 nan 0.000 0.456 556 I N 0.408 120.921 120.570 -0.094 0.000 2.264 556 I HA -0.284 3.886 4.170 0.000 0.000 0.248 556 I C 2.407 178.512 176.117 -0.020 0.000 1.111 556 I CA 1.117 62.352 61.300 -0.108 0.000 1.382 556 I CB -0.389 37.469 38.000 -0.237 0.000 1.060 556 I HN 0.069 nan 8.210 nan 0.000 0.418 557 A N 0.447 123.276 122.820 0.014 0.000 1.930 557 A HA -0.197 4.124 4.320 0.000 0.000 0.217 557 A C 2.475 180.161 177.584 0.170 0.000 1.175 557 A CA 1.242 53.370 52.037 0.151 0.000 0.627 557 A CB -0.530 18.545 19.000 0.125 0.000 0.815 557 A HN 0.302 nan 8.150 nan 0.000 0.443 558 R N -0.476 120.070 120.500 0.078 0.000 2.115 558 R HA -0.093 4.247 4.340 0.000 0.000 0.226 558 R C 2.203 178.514 176.300 0.020 0.000 1.100 558 R CA 1.457 57.589 56.100 0.052 0.000 0.980 558 R CB -0.182 30.137 30.300 0.032 0.000 0.875 558 R HN 0.722 nan 8.270 nan 0.000 0.445 559 Q N -0.969 118.838 119.800 0.013 0.000 2.033 559 Q HA -0.060 4.281 4.340 0.000 0.000 0.196 559 Q C 1.991 177.968 176.000 -0.038 0.000 0.970 559 Q CA 1.781 57.583 55.803 -0.002 0.000 0.828 559 Q CB -0.077 28.663 28.738 0.003 0.000 0.895 559 Q HN 0.253 nan 8.270 nan 0.000 0.440 560 T N 1.535 116.081 114.554 -0.013 0.000 2.665 560 T HA -0.247 4.103 4.350 0.000 0.000 0.268 560 T C 1.949 176.515 174.700 -0.223 0.000 1.035 560 T CA 1.484 63.556 62.100 -0.047 0.000 1.151 560 T CB -0.423 68.521 68.868 0.127 0.000 0.862 560 T HN 0.426 nan 8.240 nan 0.000 0.438 561 A N 1.207 123.897 122.820 -0.216 0.000 1.873 561 A HA -0.244 4.076 4.320 0.000 0.000 0.218 561 A C 2.270 179.655 177.584 -0.332 0.000 1.193 561 A CA 2.294 54.115 52.037 -0.360 0.000 0.629 561 A CB -0.957 17.955 19.000 -0.148 0.000 0.826 561 A HN 0.464 nan 8.150 nan 0.000 0.447 562 Q N -0.242 119.447 119.800 -0.185 0.000 2.112 562 Q HA -0.097 4.243 4.340 0.000 0.000 0.206 562 Q C 1.925 177.743 176.000 -0.304 0.000 0.987 562 Q CA 2.452 58.160 55.803 -0.157 0.000 0.858 562 Q CB -0.999 27.715 28.738 -0.039 0.000 0.905 562 Q HN 0.535 nan 8.270 nan 0.000 0.420 563 G N -0.591 108.007 108.800 -0.338 0.000 2.403 563 G HA2 -0.171 3.790 3.960 0.000 0.000 0.216 563 G HA3 -0.171 3.790 3.960 0.000 0.000 0.216 563 G C 1.266 175.920 174.900 -0.410 0.000 1.154 563 G CA 0.814 45.670 45.100 -0.407 0.000 0.784 563 G HN 0.249 nan 8.290 nan 0.000 0.538 564 M N 1.112 120.326 119.600 -0.644 0.000 2.117 564 M HA -0.025 4.455 4.480 0.000 0.000 0.262 564 M C 2.078 177.761 176.300 -1.029 0.000 1.065 564 M CA 1.251 55.919 55.300 -1.053 0.000 1.114 564 M CB -0.984 30.456 32.600 -1.934 0.000 1.361 564 M HN 0.232 nan 8.290 nan 0.000 0.408 565 D N -0.247 119.696 120.400 -0.763 0.000 2.133 565 D HA -0.245 4.395 4.640 0.000 0.000 0.195 565 D C 1.950 178.088 176.300 -0.270 0.000 0.997 565 D CA 1.457 55.232 54.000 -0.375 0.000 0.840 565 D CB -0.319 40.376 40.800 -0.175 0.000 0.947 565 D HN 0.380 nan 8.370 nan 0.000 0.452 566 Y N 0.865 120.936 120.300 -0.381 0.000 2.053 566 Y HA -0.205 4.345 4.550 0.000 0.000 0.277 566 Y C 2.303 178.085 175.900 -0.197 0.000 1.159 566 Y CA 1.871 59.796 58.100 -0.291 0.000 1.125 566 Y CB -0.662 37.516 38.460 -0.470 0.000 0.969 566 Y HN 0.024 nan 8.280 nan 0.000 0.492 567 L N -0.724 120.384 121.223 -0.192 0.000 2.013 567 L HA -0.340 4.001 4.340 0.000 0.000 0.212 567 L C 2.509 179.318 176.870 -0.102 0.000 1.073 567 L CA 2.092 56.857 54.840 -0.125 0.000 0.753 567 L CB -0.892 41.169 42.059 0.003 0.000 0.890 567 L HN 0.419 nan 8.230 nan 0.000 0.432 568 H N -1.001 117.870 119.070 -0.330 0.000 2.423 568 H HA -0.089 4.467 4.556 0.000 0.000 0.297 568 H C 2.265 177.379 175.328 -0.357 0.000 1.075 568 H CA 0.548 56.266 56.048 -0.550 0.000 1.342 568 H CB 0.103 29.314 29.762 -0.920 0.000 1.395 568 H HN 0.413 nan 8.280 nan 0.000 0.530 569 A N 1.128 123.848 122.820 -0.166 0.000 2.070 569 A HA -0.119 4.201 4.320 0.000 0.000 0.220 569 A C 1.811 179.322 177.584 -0.123 0.000 1.159 569 A CA 1.141 53.101 52.037 -0.129 0.000 0.656 569 A CB -0.045 18.860 19.000 -0.158 0.000 0.800 569 A HN 0.290 nan 8.150 nan 0.000 0.453 570 K N -0.428 119.866 120.400 -0.176 0.000 2.397 570 K HA 0.239 4.559 4.320 0.000 0.000 0.202 570 K C -0.007 176.591 176.600 -0.003 0.000 1.022 570 K CA 0.402 56.607 56.287 -0.137 0.000 1.141 570 K CB 0.300 32.639 32.500 -0.268 0.000 0.857 570 K HN 0.270 nan 8.250 nan 0.000 0.514 571 S N 1.071 116.834 115.700 0.106 0.000 3.698 571 S HA -0.148 4.322 4.470 0.000 0.000 0.338 571 S C 0.008 174.735 174.600 0.211 0.000 1.089 571 S CA 0.475 58.821 58.200 0.244 0.000 0.991 571 S CB -1.358 61.924 63.200 0.136 0.000 0.909 571 S HN 0.350 nan 8.310 nan 0.000 0.485 572 I N 1.671 122.365 120.570 0.206 0.000 2.321 572 I HA 0.421 4.591 4.170 0.000 0.000 0.291 572 I C 0.336 176.651 176.117 0.330 0.000 0.998 572 I CA -0.394 61.029 61.300 0.205 0.000 1.227 572 I CB 1.110 39.204 38.000 0.157 0.000 1.368 572 I HN 0.190 nan 8.210 nan 0.000 0.466 573 I N 5.620 126.351 120.570 0.268 0.000 2.354 573 I HA 0.161 4.331 4.170 0.000 0.000 0.292 573 I C 1.095 177.311 176.117 0.165 0.000 0.989 573 I CA -0.527 60.947 61.300 0.291 0.000 1.188 573 I CB 1.640 39.767 38.000 0.211 0.000 1.342 573 I HN 0.682 nan 8.210 nan 0.000 0.457 574 H N 7.188 126.309 119.070 0.085 0.000 2.415 574 H HA 0.060 4.616 4.556 0.000 0.000 0.297 574 H C 0.903 176.153 175.328 -0.129 0.000 1.048 574 H CA 1.232 57.219 56.048 -0.101 0.000 1.365 574 H CB 0.507 30.143 29.762 -0.210 0.000 1.421 574 H HN 0.600 nan 8.280 nan 0.000 0.533 575 R N -0.337 120.239 120.500 0.127 0.000 4.016 575 R HA -0.204 4.136 4.340 0.000 0.000 0.385 575 R C -0.380 175.950 176.300 0.049 0.000 1.158 575 R CA 1.247 57.316 56.100 -0.051 0.000 1.117 575 R CB -1.474 28.535 30.300 -0.485 0.000 1.635 575 R HN 0.310 nan 8.270 nan 0.000 0.560 576 D N -0.202 120.355 120.400 0.260 0.000 2.881 576 D HA 0.169 4.809 4.640 0.000 0.000 0.325 576 D C -0.449 175.846 176.300 -0.010 0.000 1.621 576 D CA -0.285 53.800 54.000 0.142 0.000 0.785 576 D CB 0.395 41.223 40.800 0.046 0.000 1.233 576 D HN 0.140 nan 8.370 nan 0.000 0.447 577 L N 1.975 123.111 121.223 -0.145 0.000 2.499 577 L HA 0.172 4.512 4.340 0.000 0.000 0.273 577 L C -0.182 176.435 176.870 -0.423 0.000 1.195 577 L CA 0.835 55.417 54.840 -0.431 0.000 0.882 577 L CB 0.094 42.018 42.059 -0.225 0.000 1.133 577 L HN 0.213 nan 8.230 nan 0.000 0.483 578 K N 0.888 120.918 120.400 -0.617 0.000 2.653 578 K HA 0.090 4.410 4.320 0.000 0.000 0.274 578 K C 0.248 176.444 176.600 -0.674 0.000 0.974 578 K CA -0.160 55.434 56.287 -1.156 0.000 0.868 578 K CB 0.758 32.181 32.500 -1.795 0.000 1.408 578 K HN 0.420 nan 8.250 nan 0.000 0.397 579 S N 1.008 116.479 115.700 -0.382 0.000 2.488 579 S HA -0.205 4.266 4.470 0.000 0.000 0.246 579 S C 1.012 175.499 174.600 -0.188 0.000 0.992 579 S CA 1.265 59.409 58.200 -0.095 0.000 0.963 579 S CB -0.629 62.706 63.200 0.225 0.000 0.754 579 S HN 0.625 nan 8.310 nan 0.000 0.519 580 N N 2.434 120.921 118.700 -0.356 0.000 2.270 580 N HA 0.013 4.753 4.740 0.000 0.000 0.181 580 N C 0.646 175.801 175.510 -0.593 0.000 1.016 580 N CA 1.051 53.858 53.050 -0.405 0.000 0.870 580 N CB -0.352 37.858 38.487 -0.462 0.000 0.979 580 N HN 0.482 nan 8.380 nan 0.000 0.431 581 N N 0.500 118.869 118.700 -0.551 0.000 2.280 581 N HA 0.178 4.918 4.740 0.000 0.000 0.192 581 N C -0.089 175.073 175.510 -0.580 0.000 1.109 581 N CA 0.059 52.801 53.050 -0.512 0.000 0.855 581 N CB 0.879 39.231 38.487 -0.225 0.000 0.974 581 N HN 0.235 nan 8.380 nan 0.000 0.482 582 I N 1.462 121.681 120.570 -0.586 0.000 2.291 582 I HA 0.218 4.388 4.170 0.000 0.000 0.290 582 I C -0.675 175.195 176.117 -0.412 0.000 1.050 582 I CA -0.442 60.647 61.300 -0.352 0.000 1.245 582 I CB 0.029 37.911 38.000 -0.196 0.000 1.405 582 I HN -0.229 nan 8.210 nan 0.000 0.478 583 F N 6.339 126.281 119.950 -0.014 0.000 2.420 583 F HA 0.411 4.938 4.527 0.000 0.000 0.342 583 F C 0.105 175.913 175.800 0.014 0.000 1.113 583 F CA -0.655 57.343 58.000 -0.004 0.000 1.059 583 F CB 1.230 40.204 39.000 -0.044 0.000 1.128 583 F HN 0.257 nan 8.300 nan 0.000 0.475 584 L N 4.530 125.872 121.223 0.199 0.000 2.270 584 L HA 0.216 4.556 4.340 0.000 0.000 0.286 584 L C 0.133 177.098 176.870 0.158 0.000 1.059 584 L CA -0.185 54.734 54.840 0.131 0.000 0.839 584 L CB 0.025 42.122 42.059 0.063 0.000 1.221 584 L HN 0.624 nan 8.230 nan 0.000 0.431 585 H N 5.218 124.313 119.070 0.042 0.000 2.548 585 H HA 0.056 4.612 4.556 0.000 0.000 0.331 585 H C 0.064 175.405 175.328 0.022 0.000 1.093 585 H CA -0.424 55.628 56.048 0.006 0.000 1.367 585 H CB 1.116 30.869 29.762 -0.014 0.000 1.455 585 H HN 0.573 nan 8.280 nan 0.000 0.519 586 E N 3.293 123.167 120.200 -0.544 0.000 2.551 586 E HA -0.281 4.069 4.350 0.000 0.000 0.251 586 E C 0.161 176.676 176.600 -0.142 0.000 1.210 586 E CA 1.420 57.590 56.400 -0.384 0.000 0.725 586 E CB -1.108 28.270 29.700 -0.537 0.000 1.290 586 E HN 0.868 nan 8.360 nan 0.000 0.413 587 D N -2.307 118.064 120.400 -0.049 0.000 2.978 587 D HA -0.229 4.411 4.640 0.000 0.000 0.205 587 D C 0.955 177.259 176.300 0.007 0.000 1.093 587 D CA 1.593 55.601 54.000 0.014 0.000 1.006 587 D CB -0.751 40.070 40.800 0.035 0.000 1.116 587 D HN 0.399 nan 8.370 nan 0.000 0.419 588 L N -3.168 118.043 121.223 -0.020 0.000 3.386 588 L HA 0.446 4.786 4.340 0.000 0.000 0.307 588 L C -0.310 176.558 176.870 -0.003 0.000 1.235 588 L CA 0.399 55.232 54.840 -0.011 0.000 1.056 588 L CB -0.305 41.748 42.059 -0.010 0.000 1.453 588 L HN -0.117 nan 8.230 nan 0.000 0.615 589 T N 1.104 115.669 114.554 0.018 0.000 2.879 589 T HA 0.626 4.976 4.350 0.000 0.000 0.290 589 T C -0.397 174.348 174.700 0.075 0.000 0.993 589 T CA -0.314 61.819 62.100 0.055 0.000 0.975 589 T CB 2.845 71.781 68.868 0.113 0.000 0.981 589 T HN -0.086 nan 8.240 nan 0.000 0.439 590 V N 5.018 124.962 119.914 0.049 0.000 2.407 590 V HA 0.442 4.562 4.120 0.000 0.000 0.278 590 V C -0.169 175.969 176.094 0.073 0.000 1.037 590 V CA -0.622 61.707 62.300 0.048 0.000 0.900 590 V CB 1.084 32.912 31.823 0.007 0.000 0.983 590 V HN 0.622 nan 8.190 nan 0.000 0.459 591 K N 5.803 126.273 120.400 0.116 0.000 2.358 591 K HA 0.564 4.884 4.320 0.000 0.000 0.260 591 K C -0.726 175.995 176.600 0.201 0.000 0.956 591 K CA -0.460 55.909 56.287 0.138 0.000 0.834 591 K CB 2.501 35.072 32.500 0.119 0.000 1.102 591 K HN 0.507 nan 8.250 nan 0.000 0.431 592 I N 2.136 122.805 120.570 0.164 0.000 2.352 592 I HA 0.215 4.385 4.170 0.000 0.000 0.290 592 I C 0.889 177.215 176.117 0.350 0.000 1.036 592 I CA -0.160 61.232 61.300 0.153 0.000 1.336 592 I CB 1.143 39.176 38.000 0.055 0.000 1.407 592 I HN 0.557 nan 8.210 nan 0.000 0.497 593 G N 3.518 112.547 108.800 0.381 0.000 2.511 593 G HA2 0.427 4.387 3.960 0.000 0.000 0.318 593 G HA3 0.427 4.387 3.960 0.000 0.000 0.318 593 G C -0.856 174.281 174.900 0.395 0.000 1.210 593 G CA -0.233 45.185 45.100 0.530 0.000 0.969 593 G HN 0.673 nan 8.290 nan 0.000 0.484 594 D N -1.028 119.621 120.400 0.416 0.000 4.520 594 D HA -0.177 4.463 4.640 0.000 0.000 0.245 594 D C -0.768 175.544 176.300 0.020 0.000 1.068 594 D CA 0.241 54.390 54.000 0.248 0.000 1.211 594 D CB -0.939 39.966 40.800 0.175 0.000 0.818 594 D HN 0.218 nan 8.370 nan 0.000 0.392 595 F N 1.284 121.173 119.950 -0.102 0.000 2.925 595 F HA 0.400 4.927 4.527 0.000 0.000 0.302 595 F C 2.082 177.785 175.800 -0.163 0.000 1.189 595 F CA 0.054 57.897 58.000 -0.261 0.000 1.346 595 F CB 0.743 39.618 39.000 -0.209 0.000 0.954 595 F HN 0.356 nan 8.300 nan 0.000 0.506 596 G N -0.150 108.677 108.800 0.044 0.000 2.471 596 G HA2 -0.119 3.841 3.960 0.000 0.000 0.219 596 G HA3 -0.119 3.841 3.960 0.000 0.000 0.219 596 G C 1.285 176.287 174.900 0.171 0.000 1.125 596 G CA 0.635 45.837 45.100 0.170 0.000 0.775 596 G HN 0.435 nan 8.290 nan 0.000 0.548 597 L N 0.072 121.276 121.223 -0.033 0.000 2.906 597 L HA 0.450 4.790 4.340 0.000 0.000 0.255 597 L C 1.319 178.102 176.870 -0.144 0.000 1.166 597 L CA -0.489 54.312 54.840 -0.065 0.000 0.977 597 L CB 0.526 42.500 42.059 -0.142 0.000 1.313 597 L HN 0.153 nan 8.230 nan 0.000 0.549 598 A N 0.455 123.190 122.820 -0.142 0.000 2.332 598 A HA 0.651 4.971 4.320 0.000 0.000 0.258 598 A C 0.340 177.900 177.584 -0.041 0.000 1.087 598 A CA 0.140 52.113 52.037 -0.108 0.000 0.802 598 A CB 0.280 19.268 19.000 -0.021 0.000 1.042 598 A HN 0.252 nan 8.150 nan 0.000 0.489 599 T N -1.871 112.673 114.554 -0.017 0.000 2.812 599 T HA 0.706 5.056 4.350 0.000 0.000 0.294 599 T C -0.411 174.305 174.700 0.026 0.000 1.159 599 T CA -0.608 61.489 62.100 -0.006 0.000 1.008 599 T CB 1.065 69.921 68.868 -0.020 0.000 1.289 599 T HN 0.745 nan 8.240 nan 0.000 0.514 616 S N 1.517 117.269 115.700 0.087 0.000 2.433 616 S HA 0.576 5.046 4.470 0.000 0.000 0.310 616 S C 1.018 175.776 174.600 0.264 0.000 1.097 616 S CA -0.288 58.014 58.200 0.169 0.000 1.103 616 S CB 1.509 64.785 63.200 0.127 0.000 0.992 616 S HN 0.839 nan 8.310 nan 0.000 0.469 617 I N -0.612 120.120 120.570 0.269 0.000 3.939 617 I HA 0.225 4.395 4.170 0.000 0.000 0.313 617 I C 0.886 177.154 176.117 0.251 0.000 1.274 617 I CA 0.103 61.538 61.300 0.224 0.000 1.301 617 I CB -0.148 37.933 38.000 0.134 0.000 1.105 617 I HN 0.404 nan 8.210 nan 0.000 0.427 618 L N 0.623 121.989 121.223 0.239 0.000 2.450 618 L HA -0.023 4.317 4.340 0.000 0.000 0.224 618 L C 1.814 178.565 176.870 -0.198 0.000 1.149 618 L CA 1.696 56.502 54.840 -0.056 0.000 0.816 618 L CB -0.734 41.049 42.059 -0.459 0.000 0.932 618 L HN 0.499 nan 8.230 nan 0.000 0.449 619 W N -2.536 118.866 121.300 0.170 0.000 2.993 619 W HA 0.251 4.911 4.660 0.000 0.000 0.290 619 W C 0.650 177.368 176.519 0.331 0.000 1.203 619 W CA -0.580 56.888 57.345 0.205 0.000 1.582 619 W CB 0.016 29.558 29.460 0.138 0.000 1.033 619 W HN 0.029 nan 8.180 nan 0.000 0.594 620 M N 1.278 121.135 119.600 0.428 0.000 2.269 620 M HA 0.181 4.661 4.480 0.000 0.000 0.350 620 M C 0.765 177.056 176.300 -0.015 0.000 1.429 620 M CA 0.112 55.556 55.300 0.240 0.000 1.063 620 M CB 0.693 33.377 32.600 0.140 0.000 1.841 620 M HN -0.221 nan 8.290 nan 0.000 0.455 621 A N 6.093 128.738 122.820 -0.291 0.000 2.466 621 A HA 0.228 4.548 4.320 0.000 0.000 0.238 621 A C -1.737 175.510 177.584 -0.563 0.000 1.074 621 A CA -1.205 50.203 52.037 -1.048 0.000 0.774 621 A CB -0.372 18.260 19.000 -0.613 0.000 1.015 621 A HN 0.640 nan 8.150 nan 0.000 0.498 622 P HA -0.191 nan 4.420 nan 0.000 0.216 622 P C 0.784 177.936 177.300 -0.248 0.000 1.153 622 P CA 1.894 64.803 63.100 -0.318 0.000 0.858 622 P CB 0.019 31.552 31.700 -0.278 0.000 0.789 623 E N -0.861 119.193 120.200 -0.243 0.000 2.267 623 E HA -0.110 4.241 4.350 0.000 0.000 0.197 623 E C 1.757 178.229 176.600 -0.214 0.000 0.998 623 E CA 0.874 57.158 56.400 -0.193 0.000 0.830 623 E CB -1.040 28.563 29.700 -0.162 0.000 0.751 623 E HN 0.119 nan 8.360 nan 0.000 0.491 624 V N 0.832 120.597 119.914 -0.249 0.000 2.446 624 V HA -0.108 4.013 4.120 0.000 0.000 0.244 624 V C 2.166 178.143 176.094 -0.195 0.000 1.039 624 V CA 0.999 63.121 62.300 -0.297 0.000 1.045 624 V CB -0.251 31.396 31.823 -0.293 0.000 0.681 624 V HN 0.271 nan 8.190 nan 0.000 0.459 625 I N 0.584 121.060 120.570 -0.156 0.000 2.454 625 I HA -0.138 4.032 4.170 0.000 0.000 0.254 625 I C 1.217 177.282 176.117 -0.088 0.000 1.156 625 I CA 1.019 62.258 61.300 -0.101 0.000 1.433 625 I CB 0.059 37.995 38.000 -0.106 0.000 1.082 625 I HN 0.389 nan 8.210 nan 0.000 0.432 626 R N 0.995 121.428 120.500 -0.111 0.000 2.275 626 R HA 0.393 4.733 4.340 0.000 0.000 0.326 626 R C -0.706 175.541 176.300 -0.089 0.000 0.973 626 R CA -0.636 55.413 56.100 -0.084 0.000 0.854 626 R CB 0.771 31.015 30.300 -0.094 0.000 1.156 626 R HN -0.051 nan 8.270 nan 0.000 0.487 627 M N 4.413 123.972 119.600 -0.067 0.000 2.341 627 M HA 0.071 4.551 4.480 0.000 0.000 0.336 627 M C -0.832 175.432 176.300 -0.060 0.000 1.489 627 M CA 0.528 55.784 55.300 -0.072 0.000 1.278 627 M CB 0.057 32.629 32.600 -0.046 0.000 1.657 627 M HN 0.754 nan 8.290 nan 0.000 0.455 628 Q N 1.620 121.375 119.800 -0.075 0.000 2.507 628 Q HA 0.340 4.680 4.340 0.000 0.000 0.242 628 Q C -1.298 174.660 176.000 -0.069 0.000 0.911 628 Q CA -0.769 54.998 55.803 -0.059 0.000 1.019 628 Q CB 0.731 29.438 28.738 -0.052 0.000 1.523 628 Q HN 0.518 nan 8.270 nan 0.000 0.459 629 D N 1.908 122.275 120.400 -0.056 0.000 2.626 629 D HA 0.169 4.809 4.640 0.000 0.000 0.260 629 D C 0.730 177.010 176.300 -0.033 0.000 1.281 629 D CA 0.028 54.004 54.000 -0.039 0.000 1.098 629 D CB 0.250 41.032 40.800 -0.030 0.000 0.923 629 D HN 0.406 nan 8.370 nan 0.000 0.233 630 K N -0.664 119.723 120.400 -0.021 0.000 2.116 630 K HA 0.079 4.399 4.320 0.000 0.000 0.203 630 K C 0.214 176.813 176.600 -0.002 0.000 1.052 630 K CA 0.519 56.802 56.287 -0.007 0.000 0.952 630 K CB -0.150 32.350 32.500 0.001 0.000 0.729 630 K HN 0.171 nan 8.250 nan 0.000 0.446 631 N N 0.983 119.676 118.700 -0.013 0.000 2.696 631 N HA 0.120 4.860 4.740 0.000 0.000 0.246 631 N C -2.087 173.395 175.510 -0.046 0.000 1.057 631 N CA -1.202 51.848 53.050 0.001 0.000 0.867 631 N CB 1.352 39.849 38.487 0.016 0.000 1.141 631 N HN -0.062 nan 8.380 nan 0.000 0.517 632 P HA -0.075 nan 4.420 nan 0.000 0.224 632 P C -0.401 176.786 177.300 -0.189 0.000 1.157 632 P CA 0.612 63.584 63.100 -0.214 0.000 0.799 632 P CB 0.245 31.734 31.700 -0.352 0.000 0.809 633 Y N 1.583 121.881 120.300 -0.003 0.000 2.465 633 Y HA 0.225 4.775 4.550 0.000 0.000 0.331 633 Y C 1.424 177.319 175.900 -0.008 0.000 1.102 633 Y CA 0.032 58.142 58.100 0.017 0.000 1.358 633 Y CB 0.489 38.968 38.460 0.033 0.000 1.213 633 Y HN 0.051 nan 8.280 nan 0.000 0.525 634 S N 1.834 117.641 115.700 0.177 0.000 2.671 634 S HA 0.415 4.885 4.470 0.000 0.000 0.277 634 S C 0.328 175.023 174.600 0.160 0.000 1.165 634 S CA -1.019 57.210 58.200 0.047 0.000 0.822 634 S CB 0.434 63.629 63.200 -0.008 0.000 1.150 634 S HN 0.625 nan 8.310 nan 0.000 0.479 635 F N 0.813 120.721 119.950 -0.070 0.000 2.147 635 F HA -0.233 4.294 4.527 0.000 0.000 0.301 635 F C 2.671 178.514 175.800 0.072 0.000 1.084 635 F CA 1.356 59.234 58.000 -0.203 0.000 1.268 635 F CB -0.156 38.666 39.000 -0.296 0.000 1.009 635 F HN 0.569 nan 8.300 nan 0.000 0.486 636 Q N 0.058 120.012 119.800 0.256 0.000 2.172 636 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 636 Q C 2.331 178.471 176.000 0.234 0.000 0.964 636 Q CA 1.586 57.510 55.803 0.202 0.000 0.855 636 Q CB -0.280 28.530 28.738 0.119 0.000 0.918 636 Q HN 0.358 nan 8.270 nan 0.000 0.444 637 S N -0.022 115.816 115.700 0.230 0.000 2.423 637 S HA -0.146 4.324 4.470 0.000 0.000 0.231 637 S C 1.218 176.036 174.600 0.365 0.000 1.014 637 S CA 1.219 59.567 58.200 0.246 0.000 0.965 637 S CB -0.109 63.229 63.200 0.230 0.000 0.785 637 S HN 0.198 nan 8.310 nan 0.000 0.495 638 D N 1.661 122.311 120.400 0.417 0.000 2.103 638 D HA 0.015 4.655 4.640 0.000 0.000 0.199 638 D C 2.148 178.758 176.300 0.516 0.000 0.978 638 D CA 1.008 55.300 54.000 0.486 0.000 0.829 638 D CB -0.596 40.590 40.800 0.643 0.000 0.981 638 D HN 0.285 nan 8.370 nan 0.000 0.464 639 V N 0.683 120.869 119.914 0.452 0.000 2.324 639 V HA -0.303 3.817 4.120 0.000 0.000 0.250 639 V C 2.212 178.491 176.094 0.310 0.000 1.060 639 V CA 1.717 64.154 62.300 0.229 0.000 1.042 639 V CB -0.740 31.074 31.823 -0.015 0.000 0.650 639 V HN 0.264 nan 8.190 nan 0.000 0.450 640 Y N 1.149 121.564 120.300 0.192 0.000 2.181 640 Y HA -0.211 4.339 4.550 0.000 0.000 0.288 640 Y C 2.392 178.409 175.900 0.195 0.000 1.146 640 Y CA 1.679 59.867 58.100 0.148 0.000 1.164 640 Y CB -0.444 38.083 38.460 0.111 0.000 0.982 640 Y HN 0.156 nan 8.280 nan 0.000 0.515 641 A N 0.213 123.315 122.820 0.471 0.000 1.883 641 A HA -0.261 4.059 4.320 0.000 0.000 0.217 641 A C 2.155 179.968 177.584 0.382 0.000 1.186 641 A CA 1.717 54.034 52.037 0.466 0.000 0.624 641 A CB -1.627 17.633 19.000 0.433 0.000 0.822 641 A HN 0.687 nan 8.150 nan 0.000 0.444 642 F N 1.440 121.527 119.950 0.229 0.000 2.161 642 F HA -0.049 4.478 4.527 0.000 0.000 0.300 642 F C 2.191 178.049 175.800 0.095 0.000 1.089 642 F CA 1.368 59.482 58.000 0.189 0.000 1.282 642 F CB -0.710 38.474 39.000 0.308 0.000 1.010 642 F HN 0.179 nan 8.300 nan 0.000 0.485 643 G N 1.061 109.800 108.800 -0.102 0.000 2.450 643 G HA2 -0.227 3.734 3.960 0.000 0.000 0.220 643 G HA3 -0.227 3.734 3.960 0.000 0.000 0.220 643 G C 1.622 176.323 174.900 -0.331 0.000 1.130 643 G CA 1.095 46.011 45.100 -0.305 0.000 0.760 643 G HN 0.404 nan 8.290 nan 0.000 0.557 644 I N 1.449 121.858 120.570 -0.270 0.000 2.500 644 I HA -0.062 4.108 4.170 0.000 0.000 0.252 644 I C 3.021 179.110 176.117 -0.047 0.000 1.142 644 I CA 0.975 62.115 61.300 -0.267 0.000 1.451 644 I CB -0.767 36.949 38.000 -0.473 0.000 1.093 644 I HN 0.223 nan 8.210 nan 0.000 0.430 645 V N -1.234 118.719 119.914 0.066 0.000 2.667 645 V HA -0.115 4.005 4.120 0.000 0.000 0.252 645 V C 2.283 178.305 176.094 -0.119 0.000 1.065 645 V CA 1.004 63.368 62.300 0.106 0.000 1.083 645 V CB -0.703 31.195 31.823 0.125 0.000 0.692 645 V HN 0.242 nan 8.190 nan 0.000 0.468 646 L N -0.907 120.107 121.223 -0.348 0.000 2.017 646 L HA -0.153 4.188 4.340 0.000 0.000 0.208 646 L C 2.652 179.430 176.870 -0.153 0.000 1.073 646 L CA 2.686 57.324 54.840 -0.336 0.000 0.745 646 L CB -0.682 41.100 42.059 -0.461 0.000 0.894 646 L HN 0.499 nan 8.230 nan 0.000 0.432 647 Y N 1.068 121.224 120.300 -0.241 0.000 2.128 647 Y HA -0.323 4.228 4.550 0.000 0.000 0.284 647 Y C 2.494 178.311 175.900 -0.139 0.000 1.154 647 Y CA 1.994 59.975 58.100 -0.197 0.000 1.149 647 Y CB -0.174 38.133 38.460 -0.255 0.000 0.976 647 Y HN 0.200 nan 8.280 nan 0.000 0.505 648 E N 0.207 120.418 120.200 0.019 0.000 2.070 648 E HA -0.262 4.088 4.350 0.000 0.000 0.197 648 E C 2.255 178.801 176.600 -0.090 0.000 1.004 648 E CA 1.767 58.176 56.400 0.015 0.000 0.805 648 E CB -0.414 29.398 29.700 0.187 0.000 0.744 648 E HN 0.517 nan 8.360 nan 0.000 0.451 649 L N 0.138 121.299 121.223 -0.102 0.000 2.012 649 L HA -0.197 4.143 4.340 0.000 0.000 0.210 649 L C 2.442 179.231 176.870 -0.135 0.000 1.073 649 L CA 0.845 55.610 54.840 -0.125 0.000 0.748 649 L CB -0.267 41.711 42.059 -0.136 0.000 0.891 649 L HN 0.252 nan 8.230 nan 0.000 0.431 650 M N -1.166 118.330 119.600 -0.174 0.000 2.541 650 M HA -0.004 4.476 4.480 0.000 0.000 0.252 650 M C 2.060 178.226 176.300 -0.224 0.000 1.125 650 M CA 1.271 56.468 55.300 -0.172 0.000 1.091 650 M CB -0.941 31.564 32.600 -0.159 0.000 1.420 650 M HN 0.397 nan 8.290 nan 0.000 0.486 651 T N -4.329 110.028 114.554 -0.328 0.000 2.971 651 T HA 0.332 4.682 4.350 0.000 0.000 0.252 651 T C 1.458 176.034 174.700 -0.208 0.000 1.022 651 T CA 0.747 62.633 62.100 -0.357 0.000 0.980 651 T CB 0.131 68.572 68.868 -0.712 0.000 1.044 651 T HN 0.456 nan 8.240 nan 0.000 0.501 652 G N 1.260 109.973 108.800 -0.145 0.000 2.203 652 G HA2 -0.235 3.725 3.960 0.000 0.000 0.263 652 G HA3 -0.235 3.725 3.960 0.000 0.000 0.263 652 G C -0.244 174.677 174.900 0.036 0.000 1.012 652 G CA 0.542 45.612 45.100 -0.050 0.000 0.749 652 G HN 0.751 nan 8.290 nan 0.000 0.512 653 Q N -1.426 118.379 119.800 0.007 0.000 2.421 653 Q HA 0.614 4.954 4.340 0.000 0.000 0.280 653 Q C -0.084 175.908 176.000 -0.013 0.000 1.085 653 Q CA -1.013 54.791 55.803 0.002 0.000 0.807 653 Q CB 1.910 30.599 28.738 -0.082 0.000 1.405 653 Q HN 0.232 nan 8.270 nan 0.000 0.419 654 L N 3.901 124.983 121.223 -0.234 0.000 2.380 654 L HA 0.321 4.661 4.340 0.000 0.000 0.273 654 L C -1.922 174.868 176.870 -0.133 0.000 1.138 654 L CA -1.579 53.108 54.840 -0.257 0.000 0.832 654 L CB 0.391 42.225 42.059 -0.376 0.000 1.124 654 L HN 0.357 nan 8.230 nan 0.000 0.454 655 P HA -0.066 nan 4.420 nan 0.000 0.271 655 P C -0.772 176.174 177.300 -0.590 0.000 1.233 655 P CA 0.008 62.695 63.100 -0.688 0.000 0.789 655 P CB 0.205 30.968 31.700 -1.562 0.000 0.951 656 Y N -1.477 118.758 120.300 -0.108 0.000 3.721 656 Y HA -0.250 4.300 4.550 0.000 0.000 0.218 656 Y C 1.756 177.630 175.900 -0.044 0.000 1.188 656 Y CA 0.722 58.779 58.100 -0.072 0.000 1.607 656 Y CB -3.426 34.982 38.460 -0.087 0.000 1.496 656 Y HN 0.413 nan 8.280 nan 0.000 0.626 657 S N -0.199 115.525 115.700 0.041 0.000 2.419 657 S HA -0.247 4.223 4.470 0.000 0.000 0.233 657 S C 1.546 176.167 174.600 0.035 0.000 1.016 657 S CA 1.306 59.516 58.200 0.017 0.000 0.974 657 S CB -0.465 62.727 63.200 -0.013 0.000 0.786 657 S HN 0.792 nan 8.310 nan 0.000 0.492 658 N N 1.031 119.761 118.700 0.050 0.000 2.463 658 N HA 0.138 4.879 4.740 0.000 0.000 0.181 658 N C 0.181 175.716 175.510 0.042 0.000 1.078 658 N CA 0.171 53.245 53.050 0.040 0.000 0.902 658 N CB -0.430 38.079 38.487 0.037 0.000 0.970 658 N HN 0.469 nan 8.380 nan 0.000 0.451 659 I N 1.721 122.325 120.570 0.057 0.000 2.315 659 I HA 0.100 4.270 4.170 0.000 0.000 0.291 659 I C 0.475 176.617 176.117 0.041 0.000 1.006 659 I CA -0.583 60.743 61.300 0.044 0.000 1.265 659 I CB 1.082 39.106 38.000 0.039 0.000 1.387 659 I HN 0.334 nan 8.210 nan 0.000 0.475 660 N N 4.732 123.450 118.700 0.030 0.000 2.268 660 N HA -0.001 4.739 4.740 0.000 0.000 0.204 660 N C 0.032 175.559 175.510 0.028 0.000 1.124 660 N CA -0.240 52.828 53.050 0.029 0.000 0.838 660 N CB 0.374 38.875 38.487 0.024 0.000 0.994 660 N HN 0.534 nan 8.380 nan 0.000 0.489 661 N N 1.553 120.269 118.700 0.026 0.000 2.446 661 N HA 0.132 4.872 4.740 0.000 0.000 0.265 661 N C 0.332 175.858 175.510 0.027 0.000 0.975 661 N CA -0.323 52.741 53.050 0.025 0.000 0.928 661 N CB 1.991 40.490 38.487 0.021 0.000 1.160 661 N HN 0.124 nan 8.380 nan 0.000 0.495 662 R N 2.785 123.304 120.500 0.032 0.000 2.075 662 R HA -0.097 4.243 4.340 0.000 0.000 0.232 662 R C 0.352 176.671 176.300 0.033 0.000 1.126 662 R CA 1.868 57.990 56.100 0.037 0.000 0.963 662 R CB 0.246 30.572 30.300 0.044 0.000 0.858 662 R HN 0.592 nan 8.270 nan 0.000 0.435 663 D N -0.179 120.241 120.400 0.033 0.000 2.144 663 D HA -0.147 4.493 4.640 0.000 0.000 0.200 663 D C 1.995 178.338 176.300 0.071 0.000 0.978 663 D CA 0.717 54.742 54.000 0.041 0.000 0.833 663 D CB 0.030 40.843 40.800 0.021 0.000 0.961 663 D HN 0.104 nan 8.370 nan 0.000 0.470 664 Q N 0.264 120.102 119.800 0.064 0.000 2.096 664 Q HA -0.098 4.242 4.340 0.000 0.000 0.204 664 Q C 2.383 178.428 176.000 0.075 0.000 0.982 664 Q CA 0.856 56.724 55.803 0.109 0.000 0.850 664 Q CB -0.233 28.546 28.738 0.067 0.000 0.901 664 Q HN 0.462 nan 8.270 nan 0.000 0.422 665 I N 0.516 121.080 120.570 -0.010 0.000 2.394 665 I HA -0.240 3.931 4.170 0.000 0.000 0.251 665 I C 2.144 178.186 176.117 -0.125 0.000 1.136 665 I CA 0.818 62.038 61.300 -0.133 0.000 1.425 665 I CB -0.352 37.568 38.000 -0.134 0.000 1.079 665 I HN 0.141 nan 8.210 nan 0.000 0.425 666 I N -0.288 120.270 120.570 -0.021 0.000 2.233 666 I HA -0.248 3.922 4.170 0.000 0.000 0.243 666 I C 2.627 178.746 176.117 0.004 0.000 1.093 666 I CA 1.165 62.459 61.300 -0.010 0.000 1.380 666 I CB -0.762 37.258 38.000 0.034 0.000 1.067 666 I HN 0.073 nan 8.210 nan 0.000 0.413 667 F N 2.102 122.015 119.950 -0.063 0.000 2.065 667 F HA -0.262 4.265 4.527 0.000 0.000 0.298 667 F C 2.457 178.213 175.800 -0.072 0.000 1.112 667 F CA 1.857 59.827 58.000 -0.051 0.000 1.212 667 F CB -0.383 38.610 39.000 -0.012 0.000 0.975 667 F HN -0.094 nan 8.300 nan 0.000 0.476 668 M N -0.744 118.696 119.600 -0.266 0.000 2.200 668 M HA -0.145 4.335 4.480 0.000 0.000 0.265 668 M C 1.948 178.018 176.300 -0.383 0.000 1.066 668 M CA 1.246 56.331 55.300 -0.357 0.000 1.127 668 M CB -0.192 32.352 32.600 -0.093 0.000 1.379 668 M HN 0.050 nan 8.290 nan 0.000 0.420 669 V N -0.430 119.296 119.914 -0.314 0.000 2.626 669 V HA -0.137 3.983 4.120 0.000 0.000 0.252 669 V C 2.387 178.309 176.094 -0.287 0.000 1.067 669 V CA 1.860 63.993 62.300 -0.279 0.000 1.081 669 V CB -1.437 30.246 31.823 -0.234 0.000 0.686 669 V HN 0.638 nan 8.190 nan 0.000 0.468 670 G N 0.176 108.794 108.800 -0.303 0.000 2.421 670 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 670 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 670 G C 1.601 176.263 174.900 -0.396 0.000 1.171 670 G CA 0.265 45.193 45.100 -0.288 0.000 0.775 670 G HN 0.359 nan 8.290 nan 0.000 0.543 671 R N 0.509 120.622 120.500 -0.645 0.000 2.313 671 R HA 0.128 4.468 4.340 0.000 0.000 0.199 671 R C 1.588 177.346 176.300 -0.902 0.000 0.958 671 R CA 0.589 56.185 56.100 -0.840 0.000 1.047 671 R CB -0.265 29.260 30.300 -1.291 0.000 0.955 671 R HN 0.485 nan 8.270 nan 0.000 0.481 672 G N 0.843 109.262 108.800 -0.634 0.000 2.182 672 G HA2 -0.302 3.658 3.960 0.000 0.000 0.248 672 G HA3 -0.302 3.658 3.960 0.000 0.000 0.248 672 G C 0.409 175.128 174.900 -0.301 0.000 1.042 672 G CA 0.224 45.090 45.100 -0.391 0.000 0.775 672 G HN 0.483 nan 8.290 nan 0.000 0.501 673 Y N -1.222 118.962 120.300 -0.194 0.000 2.476 673 Y HA 0.443 4.994 4.550 0.000 0.000 0.283 673 Y C 1.760 177.583 175.900 -0.128 0.000 1.109 673 Y CA -0.143 57.865 58.100 -0.153 0.000 1.246 673 Y CB 0.599 38.949 38.460 -0.182 0.000 1.068 673 Y HN 0.299 nan 8.280 nan 0.000 0.552 674 L N 1.215 122.414 121.223 -0.041 0.000 2.329 674 L HA 0.458 4.798 4.340 0.000 0.000 0.279 674 L C -0.585 176.258 176.870 -0.045 0.000 1.014 674 L CA -0.484 54.305 54.840 -0.085 0.000 0.814 674 L CB 1.468 43.369 42.059 -0.264 0.000 1.257 674 L HN 0.000 nan 8.230 nan 0.000 0.424 675 S N 2.980 118.716 115.700 0.060 0.000 2.588 675 S HA 0.671 5.141 4.470 0.000 0.000 0.275 675 S C -2.875 171.828 174.600 0.171 0.000 1.130 675 S CA -1.491 56.785 58.200 0.128 0.000 0.855 675 S CB 1.609 64.843 63.200 0.057 0.000 1.116 675 S HN 0.328 nan 8.310 nan 0.000 0.472 676 P HA 0.166 nan 4.420 nan 0.000 0.264 676 P C -0.948 176.281 177.300 -0.119 0.000 1.183 676 P CA 0.234 63.133 63.100 -0.335 0.000 0.763 676 P CB 0.164 31.419 31.700 -0.742 0.000 0.807 677 D N 2.977 123.358 120.400 -0.031 0.000 2.352 677 D HA 0.050 4.691 4.640 0.000 0.000 0.245 677 D C 0.760 177.148 176.300 0.147 0.000 1.224 677 D CA 0.092 54.136 54.000 0.072 0.000 0.879 677 D CB 0.148 40.998 40.800 0.083 0.000 1.057 677 D HN 0.262 nan 8.370 nan 0.000 0.491 678 L N 2.571 123.849 121.223 0.091 0.000 2.599 678 L HA -0.037 4.303 4.340 0.000 0.000 0.230 678 L C 1.936 178.833 176.870 0.045 0.000 1.141 678 L CA 0.233 55.128 54.840 0.092 0.000 0.877 678 L CB -0.165 41.922 42.059 0.047 0.000 1.009 678 L HN 0.348 nan 8.230 nan 0.000 0.447 679 S N -1.446 114.275 115.700 0.036 0.000 2.562 679 S HA -0.037 4.433 4.470 0.000 0.000 0.221 679 S C 1.618 176.214 174.600 -0.006 0.000 0.975 679 S CA 0.126 58.333 58.200 0.011 0.000 0.918 679 S CB -0.077 63.129 63.200 0.011 0.000 0.772 679 S HN 0.379 nan 8.310 nan 0.000 0.531 680 K N 1.677 122.073 120.400 -0.007 0.000 2.418 680 K HA 0.124 4.444 4.320 0.000 0.000 0.195 680 K C 0.571 177.102 176.600 -0.116 0.000 1.035 680 K CA 0.297 56.550 56.287 -0.057 0.000 1.003 680 K CB -0.135 32.329 32.500 -0.061 0.000 0.793 680 K HN 0.521 nan 8.250 nan 0.000 0.494 681 V N 1.917 121.764 119.914 -0.112 0.000 2.617 681 V HA -0.027 4.093 4.120 0.000 0.000 0.304 681 V C 0.292 176.333 176.094 -0.088 0.000 1.040 681 V CA -0.774 61.450 62.300 -0.128 0.000 1.149 681 V CB 0.032 31.801 31.823 -0.090 0.000 0.914 681 V HN 0.284 nan 8.190 nan 0.000 0.487 682 R N 3.459 123.904 120.500 -0.091 0.000 2.694 682 R HA 0.255 4.595 4.340 0.000 0.000 0.268 682 R C 1.411 177.683 176.300 -0.045 0.000 1.061 682 R CA 0.231 56.293 56.100 -0.063 0.000 1.133 682 R CB 0.426 30.691 30.300 -0.059 0.000 1.020 682 R HN 0.948 nan 8.270 nan 0.000 0.475 683 S N 1.620 117.300 115.700 -0.034 0.000 2.402 683 S HA -0.274 4.197 4.470 0.000 0.000 0.233 683 S C 1.176 175.763 174.600 -0.022 0.000 1.030 683 S CA 1.497 59.682 58.200 -0.026 0.000 1.003 683 S CB -0.812 62.376 63.200 -0.021 0.000 0.813 683 S HN 0.926 nan 8.310 nan 0.000 0.477 684 N N -0.201 118.485 118.700 -0.023 0.000 2.322 684 N HA 0.145 4.885 4.740 0.000 0.000 0.194 684 N C 0.277 175.775 175.510 -0.020 0.000 1.126 684 N CA -0.134 52.905 53.050 -0.018 0.000 0.845 684 N CB -0.158 38.321 38.487 -0.014 0.000 0.976 684 N HN 0.375 nan 8.380 nan 0.000 0.475 685 C N 2.322 121.606 119.300 -0.028 0.000 2.629 685 C HA 0.301 4.761 4.460 0.000 0.000 0.410 685 C C -1.834 173.143 174.990 -0.022 0.000 1.339 685 C CA -1.744 57.256 59.018 -0.030 0.000 1.810 685 C CB -0.371 27.342 27.740 -0.045 0.000 2.549 685 C HN 0.391 nan 8.230 nan 0.000 0.589 686 P HA 0.125 nan 4.420 nan 0.000 0.268 686 P C 0.411 177.706 177.300 -0.010 0.000 1.208 686 P CA 0.115 63.209 63.100 -0.010 0.000 0.777 686 P CB 0.473 32.170 31.700 -0.005 0.000 0.875 687 K N 1.360 121.756 120.400 -0.006 0.000 2.148 687 K HA -0.095 4.225 4.320 0.000 0.000 0.204 687 K C 1.839 178.437 176.600 -0.003 0.000 1.050 687 K CA 1.544 57.828 56.287 -0.005 0.000 0.942 687 K CB -0.425 32.073 32.500 -0.003 0.000 0.724 687 K HN 0.459 nan 8.250 nan 0.000 0.446 688 A N 1.201 124.021 122.820 0.000 0.000 1.969 688 A HA -0.166 4.154 4.320 0.000 0.000 0.218 688 A C 2.089 179.677 177.584 0.006 0.000 1.169 688 A CA 1.281 53.321 52.037 0.005 0.000 0.635 688 A CB -0.292 18.712 19.000 0.008 0.000 0.810 688 A HN 0.240 nan 8.150 nan 0.000 0.445 689 M N -0.020 119.581 119.600 0.001 0.000 2.123 689 M HA -0.015 4.465 4.480 0.000 0.000 0.263 689 M C 1.938 178.231 176.300 -0.010 0.000 1.069 689 M CA 2.241 57.540 55.300 -0.001 0.000 1.133 689 M CB -0.385 32.209 32.600 -0.010 0.000 1.356 689 M HN 0.323 nan 8.290 nan 0.000 0.415 690 K N -0.589 119.803 120.400 -0.015 0.000 2.147 690 K HA -0.204 4.116 4.320 0.000 0.000 0.205 690 K C 2.336 178.931 176.600 -0.009 0.000 1.049 690 K CA 1.440 57.718 56.287 -0.016 0.000 0.936 690 K CB -0.165 32.326 32.500 -0.015 0.000 0.722 690 K HN 0.391 nan 8.250 nan 0.000 0.446 691 R N 0.387 120.885 120.500 -0.004 0.000 2.090 691 R HA -0.090 4.250 4.340 0.000 0.000 0.228 691 R C 2.309 178.610 176.300 0.002 0.000 1.110 691 R CA 0.965 57.065 56.100 -0.000 0.000 0.973 691 R CB -0.133 30.169 30.300 0.002 0.000 0.869 691 R HN 0.216 nan 8.270 nan 0.000 0.440 692 L N 0.560 121.787 121.223 0.006 0.000 2.156 692 L HA -0.030 4.310 4.340 0.000 0.000 0.208 692 L C 2.170 179.043 176.870 0.005 0.000 1.095 692 L CA 1.519 56.368 54.840 0.015 0.000 0.770 692 L CB -0.321 41.760 42.059 0.036 0.000 0.914 692 L HN 0.213 nan 8.230 nan 0.000 0.439 693 M N -0.620 118.971 119.600 -0.015 0.000 2.067 693 M HA -0.194 4.286 4.480 0.000 0.000 0.260 693 M C 2.231 178.505 176.300 -0.045 0.000 1.069 693 M CA 2.115 57.387 55.300 -0.048 0.000 1.117 693 M CB -0.211 32.361 32.600 -0.048 0.000 1.334 693 M HN 0.394 nan 8.290 nan 0.000 0.407 694 A N 0.151 122.957 122.820 -0.024 0.000 1.940 694 A HA -0.195 4.125 4.320 0.000 0.000 0.219 694 A C 1.891 179.470 177.584 -0.008 0.000 1.176 694 A CA 1.880 53.907 52.037 -0.017 0.000 0.631 694 A CB -0.803 18.194 19.000 -0.005 0.000 0.814 694 A HN 0.598 nan 8.150 nan 0.000 0.446 695 E N -0.522 119.676 120.200 -0.003 0.000 2.150 695 E HA -0.148 4.202 4.350 0.000 0.000 0.193 695 E C 2.076 178.682 176.600 0.011 0.000 0.985 695 E CA 1.351 57.754 56.400 0.005 0.000 0.814 695 E CB -0.514 29.189 29.700 0.005 0.000 0.752 695 E HN 0.710 nan 8.360 nan 0.000 0.466 696 C N 0.058 119.357 119.300 -0.000 0.000 2.485 696 C HA 0.119 4.580 4.460 0.000 0.000 0.277 696 C C 2.377 177.374 174.990 0.012 0.000 1.376 696 C CA -0.117 58.907 59.018 0.011 0.000 1.759 696 C CB -0.711 27.040 27.740 0.018 0.000 1.970 696 C HN 0.279 nan 8.230 nan 0.000 0.509 697 L N 0.455 121.650 121.223 -0.046 0.000 2.611 697 L HA 0.088 4.428 4.340 0.000 0.000 0.229 697 L C 0.666 177.620 176.870 0.139 0.000 1.137 697 L CA 0.241 55.044 54.840 -0.063 0.000 0.901 697 L CB -0.451 41.498 42.059 -0.184 0.000 1.098 697 L HN 0.224 nan 8.230 nan 0.000 0.456 698 K N 1.465 121.929 120.400 0.106 0.000 2.524 698 K HA -0.068 4.252 4.320 0.000 0.000 0.279 698 K C 0.916 177.585 176.600 0.114 0.000 0.993 698 K CA 0.395 56.734 56.287 0.087 0.000 1.030 698 K CB 0.809 33.342 32.500 0.055 0.000 0.891 698 K HN 0.184 nan 8.250 nan 0.000 0.488 699 K N 2.114 122.550 120.400 0.060 0.000 2.103 699 K HA -0.070 4.250 4.320 0.000 0.000 0.204 699 K C 0.306 176.892 176.600 -0.023 0.000 1.052 699 K CA 1.136 57.429 56.287 0.011 0.000 0.945 699 K CB 0.078 32.565 32.500 -0.022 0.000 0.722 699 K HN 0.354 nan 8.250 nan 0.000 0.443 700 K N 1.832 122.227 120.400 -0.010 0.000 2.339 700 K HA 0.047 4.367 4.320 0.000 0.000 0.286 700 K C 1.033 177.634 176.600 0.002 0.000 1.050 700 K CA -0.104 56.173 56.287 -0.016 0.000 0.956 700 K CB 1.005 33.497 32.500 -0.012 0.000 0.990 700 K HN 0.201 nan 8.250 nan 0.000 0.475 701 R N 1.922 122.418 120.500 -0.008 0.000 2.115 701 R HA -0.098 4.242 4.340 0.000 0.000 0.226 701 R C 0.265 176.578 176.300 0.021 0.000 1.100 701 R CA 1.189 57.297 56.100 0.013 0.000 0.980 701 R CB 0.005 30.304 30.300 -0.002 0.000 0.875 701 R HN 0.478 nan 8.270 nan 0.000 0.445 702 D N 1.374 121.779 120.400 0.008 0.000 2.348 702 D HA -0.081 4.559 4.640 0.000 0.000 0.216 702 D C 0.746 177.055 176.300 0.015 0.000 0.970 702 D CA 0.865 54.871 54.000 0.011 0.000 0.889 702 D CB 0.098 40.899 40.800 0.002 0.000 0.912 702 D HN 0.542 nan 8.370 nan 0.000 0.524 703 E N 0.128 120.338 120.200 0.017 0.000 2.465 703 E HA 0.094 4.444 4.350 0.000 0.000 0.191 703 E C 0.293 176.906 176.600 0.022 0.000 1.053 703 E CA -0.070 56.340 56.400 0.017 0.000 0.869 703 E CB 0.619 30.328 29.700 0.014 0.000 0.977 703 E HN 0.134 nan 8.360 nan 0.000 0.483 704 R N 2.125 122.643 120.500 0.029 0.000 2.428 704 R HA 0.266 4.606 4.340 0.000 0.000 0.294 704 R C -2.353 173.952 176.300 0.008 0.000 1.000 704 R CA -1.938 54.178 56.100 0.027 0.000 0.960 704 R CB 0.553 30.884 30.300 0.053 0.000 1.076 704 R HN -0.062 nan 8.270 nan 0.000 0.475 705 P HA 0.070 nan 4.420 nan 0.000 0.276 705 P C -0.441 176.808 177.300 -0.086 0.000 1.230 705 P CA -0.015 63.060 63.100 -0.042 0.000 0.776 705 P CB 0.757 32.425 31.700 -0.054 0.000 0.888 706 L N 2.588 123.790 121.223 -0.035 0.000 2.439 706 L HA 0.179 4.519 4.340 0.000 0.000 0.261 706 L C 1.837 178.671 176.870 -0.060 0.000 1.153 706 L CA -0.578 54.255 54.840 -0.012 0.000 0.808 706 L CB -0.008 42.097 42.059 0.076 0.000 1.126 706 L HN 0.295 nan 8.230 nan 0.000 0.460 707 F N 1.453 121.401 119.950 -0.003 0.000 2.216 707 F HA -0.072 4.455 4.527 0.000 0.000 0.300 707 F C -0.518 175.231 175.800 -0.084 0.000 1.085 707 F CA 1.295 59.240 58.000 -0.092 0.000 1.326 707 F CB -1.353 37.534 39.000 -0.189 0.000 1.027 707 F HN 0.480 nan 8.300 nan 0.000 0.497 708 P HA -0.238 nan 4.420 nan 0.000 0.215 708 P C 1.578 178.901 177.300 0.038 0.000 1.153 708 P CA 1.627 64.763 63.100 0.059 0.000 0.853 708 P CB -0.142 31.586 31.700 0.046 0.000 0.788 709 Q N -0.470 119.344 119.800 0.023 0.000 2.119 709 Q HA -0.111 4.229 4.340 0.000 0.000 0.201 709 Q C 2.050 178.050 176.000 0.000 0.000 0.972 709 Q CA 1.123 56.931 55.803 0.009 0.000 0.847 709 Q CB -0.430 28.309 28.738 0.002 0.000 0.903 709 Q HN 0.206 nan 8.270 nan 0.000 0.433 710 I N 0.566 121.120 120.570 -0.027 0.000 2.286 710 I HA -0.265 3.905 4.170 0.000 0.000 0.248 710 I C 2.208 178.339 176.117 0.023 0.000 1.115 710 I CA 0.438 61.717 61.300 -0.034 0.000 1.392 710 I CB -0.188 37.701 38.000 -0.185 0.000 1.065 710 I HN 0.286 nan 8.210 nan 0.000 0.418 711 L N 1.254 122.500 121.223 0.039 0.000 2.005 711 L HA -0.094 4.246 4.340 0.000 0.000 0.207 711 L C 2.671 179.561 176.870 0.033 0.000 1.072 711 L CA 2.132 56.995 54.840 0.038 0.000 0.744 711 L CB -0.886 41.192 42.059 0.033 0.000 0.895 711 L HN 0.170 nan 8.230 nan 0.000 0.433 712 A N -1.676 121.161 122.820 0.028 0.000 1.948 712 A HA -0.237 4.083 4.320 0.000 0.000 0.220 712 A C 2.427 180.026 177.584 0.025 0.000 1.177 712 A CA 2.188 54.240 52.037 0.025 0.000 0.636 712 A CB -0.917 18.096 19.000 0.022 0.000 0.815 712 A HN 0.523 nan 8.150 nan 0.000 0.449 713 S N -0.496 115.221 115.700 0.028 0.000 2.368 713 S HA -0.047 4.423 4.470 0.000 0.000 0.224 713 S C 1.781 176.403 174.600 0.036 0.000 1.029 713 S CA 1.364 59.581 58.200 0.029 0.000 0.988 713 S CB -0.395 62.823 63.200 0.030 0.000 0.838 713 S HN 0.571 nan 8.310 nan 0.000 0.462 714 I N 1.281 121.880 120.570 0.048 0.000 2.353 714 I HA -0.126 4.044 4.170 0.000 0.000 0.248 714 I C 2.390 178.529 176.117 0.037 0.000 1.119 714 I CA 1.050 62.382 61.300 0.054 0.000 1.417 714 I CB -0.374 37.675 38.000 0.082 0.000 1.078 714 I HN 0.303 nan 8.210 nan 0.000 0.421 715 E N 1.017 121.236 120.200 0.032 0.000 2.077 715 E HA -0.242 4.109 4.350 0.000 0.000 0.193 715 E C 2.260 178.872 176.600 0.020 0.000 0.989 715 E CA 1.115 57.529 56.400 0.024 0.000 0.800 715 E CB -0.090 29.624 29.700 0.023 0.000 0.746 715 E HN 0.420 nan 8.360 nan 0.000 0.452 716 L N 1.125 122.360 121.223 0.020 0.000 1.994 716 L HA -0.184 4.157 4.340 0.000 0.000 0.208 716 L C 2.327 179.206 176.870 0.015 0.000 1.071 716 L CA 1.195 56.045 54.840 0.016 0.000 0.745 716 L CB -0.207 41.861 42.059 0.016 0.000 0.892 716 L HN 0.202 nan 8.230 nan 0.000 0.431 717 L N -1.853 119.380 121.223 0.016 0.000 2.465 717 L HA 0.138 4.478 4.340 0.000 0.000 0.224 717 L C 2.218 179.095 176.870 0.012 0.000 1.145 717 L CA 1.579 56.427 54.840 0.013 0.000 0.834 717 L CB -1.109 40.959 42.059 0.015 0.000 0.944 717 L HN 0.106 nan 8.230 nan 0.000 0.451 718 A N 0.260 123.088 122.820 0.014 0.000 1.935 718 A HA 0.021 4.341 4.320 0.000 0.000 0.214 718 A C 2.457 180.046 177.584 0.009 0.000 1.178 718 A CA 0.837 52.881 52.037 0.011 0.000 0.640 718 A CB -0.341 18.667 19.000 0.014 0.000 0.825 718 A HN 0.456 nan 8.150 nan 0.000 0.447 719 R N 0.489 120.995 120.500 0.010 0.000 2.148 719 R HA -0.040 4.300 4.340 0.000 0.000 0.223 719 R C 1.134 177.438 176.300 0.007 0.000 1.088 719 R CA 1.331 57.436 56.100 0.008 0.000 0.985 719 R CB -0.130 30.175 30.300 0.009 0.000 0.880 719 R HN 0.594 nan 8.270 nan 0.000 0.451 720 S N -0.179 115.525 115.700 0.007 0.000 2.552 720 S HA 0.115 4.585 4.470 0.000 0.000 0.246 720 S C 0.969 175.571 174.600 0.004 0.000 1.019 720 S CA -0.378 57.825 58.200 0.005 0.000 1.045 720 S CB 0.416 63.619 63.200 0.006 0.000 0.784 720 S HN 0.111 nan 8.310 nan 0.000 0.453 721 L N 1.530 122.755 121.223 0.004 0.000 2.435 721 L HA 0.432 4.772 4.340 0.000 0.000 0.195 721 L C -1.351 175.521 176.870 0.002 0.000 1.072 721 L CA 0.422 55.264 54.840 0.003 0.000 0.833 721 L CB -0.829 41.231 42.059 0.003 0.000 1.081 721 L HN 0.066 nan 8.230 nan 0.000 0.485 722 P HA -0.141 nan 4.420 nan 0.000 0.226 722 P C 0.166 177.467 177.300 0.002 0.000 1.146 722 P CA 1.067 64.169 63.100 0.003 0.000 0.773 722 P CB -0.109 31.593 31.700 0.004 0.000 0.772 723 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