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 2ce9_1_C DATA FIRST_RESID 434 DATA SEQUENCE DYFQGAMGSK PAYSFHVTAD GQMQPVPFPP DALIGPGIPR HARQINTLNH DATA SEQUENCE GEVVCAVTIS NPTRHVYTGG KGCVKVWDIS HPGNKSPVSQ LDCLNRDNYI DATA SEQUENCE RSCKLLPDGC TLIVGGEAST LSIWDLAAPT PRIKAELTSS APACYALAIS DATA SEQUENCE PDSKVCFSCC SDGNIAVWDL HNQTLVRQFQ GHTDGASCID ISNDGTKLWT DATA SEQUENCE GGLDNTVRSW DLREGRQLQQ HDFTSQIFSL GYCPTGEWLA VGMESSNVEV DATA SEQUENCE LHVNKPDKYQ LHLHESCVLS LKFAYCGKWF VSTGKDNLLN AWRTPYGASI DATA SEQUENCE FQSKESSSVL SCDISVDDKY IVTGSGDKKA TVYEVIY 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 434 D HA 0.000 nan 4.640 nan 0.000 0.175 434 D C 0.000 176.476 176.300 0.293 0.000 2.045 434 D CA 0.000 54.096 54.000 0.160 0.000 0.868 434 D CB 0.000 40.877 40.800 0.129 0.000 0.688 435 Y N 3.356 123.689 120.300 0.054 0.000 2.310 435 Y HA 0.648 5.191 4.550 -0.012 0.000 0.326 435 Y C -1.239 174.656 175.900 -0.008 0.000 1.151 435 Y CA -0.467 57.698 58.100 0.108 0.000 1.195 435 Y CB 0.528 39.012 38.460 0.040 0.000 1.210 435 Y HN 0.261 nan 8.280 nan 0.000 0.483 436 F N 3.428 122.991 119.950 -0.646 0.000 2.492 436 F HA 0.512 5.037 4.527 -0.003 0.000 0.327 436 F C -0.267 174.994 175.800 -0.898 0.000 1.079 436 F CA -0.732 56.859 58.000 -0.681 0.000 0.967 436 F CB 1.866 40.403 39.000 -0.773 0.000 1.169 436 F HN 0.405 nan 8.300 nan 0.000 0.472 437 Q N 0.617 120.165 119.800 -0.419 0.000 2.306 437 Q HA 0.558 4.893 4.340 -0.010 0.000 0.265 437 Q C 0.121 176.029 176.000 -0.154 0.000 1.022 437 Q CA -1.056 54.577 55.803 -0.283 0.000 0.853 437 Q CB 2.102 30.735 28.738 -0.176 0.000 1.327 437 Q HN 0.876 nan 8.270 nan 0.000 0.449 438 G N 0.468 109.214 108.800 -0.091 0.000 2.554 438 G HA2 0.413 4.367 3.960 -0.010 0.000 0.238 438 G HA3 0.413 4.367 3.960 -0.010 0.000 0.238 438 G C -0.874 173.994 174.900 -0.053 0.000 1.259 438 G CA 0.018 45.084 45.100 -0.057 0.000 0.843 438 G HN 0.582 nan 8.290 nan 0.000 0.582 439 A N 1.681 124.474 122.820 -0.045 0.000 2.437 439 A HA 0.599 4.913 4.320 -0.010 0.000 0.293 439 A C -0.475 177.093 177.584 -0.027 0.000 1.038 439 A CA -0.674 51.341 52.037 -0.037 0.000 0.708 439 A CB 1.813 20.785 19.000 -0.046 0.000 1.251 439 A HN 0.840 nan 8.150 nan 0.000 0.409 440 M N 2.567 122.157 119.600 -0.016 0.000 2.211 440 M HA 0.612 5.086 4.480 -0.010 0.000 0.356 440 M C 0.417 176.715 176.300 -0.004 0.000 1.216 440 M CA 0.026 55.324 55.300 -0.004 0.000 1.134 440 M CB 0.869 33.472 32.600 0.006 0.000 1.564 440 M HN 0.881 nan 8.290 nan 0.000 0.463 441 G N 2.145 110.946 108.800 0.002 0.000 2.644 441 G HA2 0.828 4.782 3.960 -0.010 0.000 0.307 441 G HA3 0.828 4.782 3.960 -0.010 0.000 0.307 441 G C -1.625 173.294 174.900 0.032 0.000 1.250 441 G CA -0.354 44.748 45.100 0.004 0.000 0.996 441 G HN 0.987 nan 8.290 nan 0.000 0.489 442 S N -1.121 114.601 115.700 0.036 0.000 2.607 442 S HA 0.821 5.285 4.470 -0.010 0.000 0.273 442 S C -1.121 173.525 174.600 0.077 0.000 1.148 442 S CA -0.970 57.270 58.200 0.067 0.000 0.833 442 S CB 2.533 65.755 63.200 0.037 0.000 1.130 442 S HN 0.667 nan 8.310 nan 0.000 0.470 443 K N 0.283 120.762 120.400 0.132 0.000 2.536 443 K HA 0.619 4.933 4.320 -0.010 0.000 0.269 443 K C -3.077 173.611 176.600 0.147 0.000 0.965 443 K CA -1.944 54.433 56.287 0.150 0.000 0.860 443 K CB 1.376 34.013 32.500 0.228 0.000 1.423 443 K HN 0.464 nan 8.250 nan 0.000 0.438 444 P HA 0.000 nan 4.420 nan 0.000 0.266 444 P C -0.924 176.456 177.300 0.133 0.000 1.193 444 P CA -0.210 62.950 63.100 0.101 0.000 0.770 444 P CB 0.303 32.063 31.700 0.101 0.000 0.836 445 A N 2.614 125.442 122.820 0.013 0.000 2.584 445 A HA 0.062 4.377 4.320 -0.010 0.000 0.239 445 A C 0.324 177.916 177.584 0.013 0.000 1.043 445 A CA 0.412 52.340 52.037 -0.183 0.000 0.756 445 A CB -0.786 18.014 19.000 -0.334 0.000 0.963 445 A HN 0.751 nan 8.150 nan 0.000 0.511 446 Y N 0.591 120.908 120.300 0.030 0.000 2.448 446 Y HA 0.447 4.991 4.550 -0.009 0.000 0.257 446 Y C 0.717 176.833 175.900 0.360 0.000 1.089 446 Y CA -0.063 58.223 58.100 0.310 0.000 1.245 446 Y CB -0.281 38.352 38.460 0.289 0.000 1.282 446 Y HN 0.567 nan 8.280 nan 0.000 0.529 447 S N 1.111 116.615 115.700 -0.326 0.000 2.498 447 S HA 0.692 5.156 4.470 -0.010 0.000 0.317 447 S C -1.356 173.017 174.600 -0.379 0.000 1.090 447 S CA -0.473 57.698 58.200 -0.048 0.000 1.089 447 S CB -0.030 63.236 63.200 0.111 0.000 0.997 447 S HN 0.190 nan 8.310 nan 0.000 0.470 448 F N 3.253 123.369 119.950 0.277 0.000 2.532 448 F HA 0.419 4.939 4.527 -0.010 0.000 0.321 448 F C 0.493 176.512 175.800 0.365 0.000 1.089 448 F CA -0.954 57.202 58.000 0.262 0.000 0.926 448 F CB 1.670 40.790 39.000 0.200 0.000 1.168 448 F HN 0.628 nan 8.300 nan 0.000 0.459 449 H N 2.610 121.877 119.070 0.328 0.000 2.488 449 H HA 0.565 5.115 4.556 -0.010 0.000 0.322 449 H C -1.422 173.948 175.328 0.071 0.000 1.078 449 H CA -0.534 55.569 56.048 0.091 0.000 1.260 449 H CB 1.516 31.314 29.762 0.061 0.000 1.425 449 H HN 0.430 nan 8.280 nan 0.000 0.471 450 V N 5.597 125.291 119.914 -0.367 0.000 2.370 450 V HA 0.091 4.205 4.120 -0.010 0.000 0.279 450 V C 0.674 176.498 176.094 -0.450 0.000 1.029 450 V CA -0.454 61.685 62.300 -0.267 0.000 0.870 450 V CB 1.486 33.252 31.823 -0.095 0.000 0.984 450 V HN 0.802 nan 8.190 nan 0.000 0.451 451 T N 3.853 118.231 114.554 -0.294 0.000 2.922 451 T HA 0.477 4.821 4.350 -0.010 0.000 0.285 451 T C 1.424 176.056 174.700 -0.115 0.000 1.005 451 T CA 0.389 62.356 62.100 -0.222 0.000 1.061 451 T CB 1.651 70.460 68.868 -0.098 0.000 1.007 451 T HN 0.875 nan 8.240 nan 0.000 0.502 452 A N 2.745 125.522 122.820 -0.072 0.000 1.909 452 A HA -0.162 4.153 4.320 -0.010 0.000 0.221 452 A C 1.286 178.845 177.584 -0.042 0.000 1.223 452 A CA 2.251 54.260 52.037 -0.045 0.000 0.658 452 A CB -0.567 18.417 19.000 -0.026 0.000 0.831 452 A HN 0.911 nan 8.150 nan 0.000 0.462 453 D N -0.823 119.557 120.400 -0.034 0.000 3.168 453 D HA 0.422 5.057 4.640 -0.010 0.000 0.255 453 D C 0.264 176.547 176.300 -0.028 0.000 1.314 453 D CA 0.612 54.596 54.000 -0.027 0.000 0.900 453 D CB -0.309 40.482 40.800 -0.016 0.000 1.072 453 D HN 0.385 nan 8.370 nan 0.000 0.487 454 G N 0.022 108.800 108.800 -0.037 0.000 2.612 454 G HA2 0.487 4.441 3.960 -0.010 0.000 0.298 454 G HA3 0.487 4.441 3.960 -0.010 0.000 0.298 454 G C -0.976 173.902 174.900 -0.036 0.000 1.336 454 G CA -0.947 44.129 45.100 -0.040 0.000 0.953 454 G HN 0.222 nan 8.290 nan 0.000 0.482 455 Q N -0.047 119.736 119.800 -0.028 0.000 1.918 455 Q HA -0.101 4.233 4.340 -0.010 0.000 0.264 455 Q C -1.528 174.466 176.000 -0.009 0.000 0.661 455 Q CA 0.069 55.862 55.803 -0.017 0.000 0.405 455 Q CB -1.169 27.558 28.738 -0.018 0.000 0.492 455 Q HN 0.672 nan 8.270 nan 0.000 0.319 456 M N 3.411 123.025 119.600 0.023 0.000 2.294 456 M HA 0.538 5.012 4.480 -0.010 0.000 0.335 456 M C -0.592 175.810 176.300 0.170 0.000 1.079 456 M CA -0.678 54.676 55.300 0.091 0.000 0.982 456 M CB 2.069 34.693 32.600 0.040 0.000 1.651 456 M HN 0.408 nan 8.290 nan 0.000 0.437 457 Q N 3.989 123.933 119.800 0.240 0.000 2.337 457 Q HA 0.517 4.851 4.340 -0.010 0.000 0.270 457 Q C -2.474 173.666 176.000 0.235 0.000 1.043 457 Q CA -1.855 54.082 55.803 0.222 0.000 0.794 457 Q CB 2.262 31.085 28.738 0.142 0.000 1.281 457 Q HN 0.347 nan 8.270 nan 0.000 0.446 458 P HA -0.051 nan 4.420 nan 0.000 0.265 458 P C -0.158 177.010 177.300 -0.220 0.000 1.187 458 P CA 0.077 62.977 63.100 -0.334 0.000 0.766 458 P CB 0.513 32.010 31.700 -0.338 0.000 0.820 459 V N 5.798 125.545 119.914 -0.278 0.000 2.555 459 V HA 0.135 4.249 4.120 -0.010 0.000 0.286 459 V C -1.711 174.143 176.094 -0.401 0.000 1.044 459 V CA -1.142 61.057 62.300 -0.168 0.000 1.026 459 V CB 0.192 32.051 31.823 0.060 0.000 0.981 459 V HN 0.555 nan 8.190 nan 0.000 0.480 460 P HA 0.325 nan 4.420 nan 0.000 0.284 460 P C -0.722 176.440 177.300 -0.231 0.000 1.343 460 P CA -0.459 62.465 63.100 -0.293 0.000 0.826 460 P CB 0.059 31.657 31.700 -0.171 0.000 0.956 461 F N 5.210 124.989 119.950 -0.285 0.000 2.538 461 F HA 0.194 4.717 4.527 -0.008 0.000 0.371 461 F C -0.872 174.757 175.800 -0.285 0.000 1.087 461 F CA -2.421 55.353 58.000 -0.377 0.000 1.250 461 F CB -0.888 37.988 39.000 -0.206 0.000 1.110 461 F HN 0.289 nan 8.300 nan 0.000 0.570 462 P HA 0.170 nan 4.420 nan 0.000 0.274 462 P C -2.222 175.081 177.300 0.005 0.000 1.260 462 P CA -1.148 61.913 63.100 -0.066 0.000 0.793 462 P CB 0.260 31.916 31.700 -0.073 0.000 1.048 463 P HA -0.134 nan 4.420 nan 0.000 0.218 463 P C 0.744 178.065 177.300 0.036 0.000 1.148 463 P CA 1.502 64.618 63.100 0.026 0.000 0.822 463 P CB -0.239 31.473 31.700 0.020 0.000 0.784 464 D N -1.153 119.274 120.400 0.046 0.000 2.325 464 D HA 0.123 4.758 4.640 -0.010 0.000 0.234 464 D C 1.388 177.727 176.300 0.066 0.000 1.122 464 D CA -0.036 53.996 54.000 0.053 0.000 0.850 464 D CB -0.600 40.237 40.800 0.060 0.000 0.921 464 D HN 0.052 nan 8.370 nan 0.000 0.513 465 A N 0.384 123.245 122.820 0.069 0.000 1.898 465 A HA 0.026 4.340 4.320 -0.010 0.000 0.216 465 A C 2.065 179.622 177.584 -0.046 0.000 1.181 465 A CA 0.813 52.889 52.037 0.064 0.000 0.620 465 A CB -0.335 18.651 19.000 -0.023 0.000 0.819 465 A HN 0.351 nan 8.150 nan 0.000 0.442 466 L N -1.957 119.245 121.223 -0.035 0.000 2.858 466 L HA 0.500 4.834 4.340 -0.010 0.000 0.251 466 L C -0.272 176.569 176.870 -0.049 0.000 1.149 466 L CA 0.002 54.804 54.840 -0.064 0.000 0.955 466 L CB 0.763 42.804 42.059 -0.031 0.000 1.289 466 L HN 0.402 nan 8.230 nan 0.000 0.542 467 I N -0.370 120.186 120.570 -0.022 0.000 2.743 467 I HA 0.730 4.894 4.170 -0.010 0.000 0.292 467 I C -0.696 175.428 176.117 0.012 0.000 1.343 467 I CA -0.037 61.258 61.300 -0.007 0.000 1.038 467 I CB 2.044 40.047 38.000 0.004 0.000 1.311 467 I HN -0.029 nan 8.210 nan 0.000 0.426 468 G N 5.367 114.181 108.800 0.023 0.000 2.336 468 G HA2 0.343 4.297 3.960 -0.010 0.000 0.300 468 G HA3 0.343 4.297 3.960 -0.010 0.000 0.300 468 G C -3.384 171.547 174.900 0.051 0.000 1.375 468 G CA -0.772 44.351 45.100 0.038 0.000 0.885 468 G HN 0.445 nan 8.290 nan 0.000 0.599 469 P HA 0.390 nan 4.420 nan 0.000 0.267 469 P C 1.077 178.412 177.300 0.058 0.000 1.205 469 P CA 1.563 64.689 63.100 0.043 0.000 0.765 469 P CB 0.996 32.713 31.700 0.029 0.000 0.828 470 G N 2.571 111.391 108.800 0.034 0.000 2.184 470 G HA2 -0.202 3.752 3.960 -0.010 0.000 0.264 470 G HA3 -0.202 3.752 3.960 -0.010 0.000 0.264 470 G C 0.051 175.109 174.900 0.264 0.000 0.975 470 G CA -0.322 44.820 45.100 0.071 0.000 0.642 470 G HN 0.506 nan 8.290 nan 0.000 0.536 471 I N 1.590 122.264 120.570 0.174 0.000 2.321 471 I HA 0.351 4.515 4.170 -0.010 0.000 0.291 471 I C -2.043 174.014 176.117 -0.101 0.000 0.998 471 I CA -3.321 57.969 61.300 -0.016 0.000 1.227 471 I CB 0.894 38.873 38.000 -0.036 0.000 1.368 471 I HN -0.178 nan 8.210 nan 0.000 0.466 472 P HA 0.236 nan 4.420 nan 0.000 0.268 472 P C 0.688 177.761 177.300 -0.378 0.000 1.205 472 P CA -0.136 62.532 63.100 -0.719 0.000 0.771 472 P CB 0.887 32.041 31.700 -0.911 0.000 0.858 473 R N 1.476 121.765 120.500 -0.353 0.000 2.112 473 R HA 0.043 4.377 4.340 -0.010 0.000 0.216 473 R C 0.441 176.689 176.300 -0.087 0.000 1.080 473 R CA 0.986 56.997 56.100 -0.149 0.000 0.996 473 R CB -0.195 30.078 30.300 -0.044 0.000 0.902 473 R HN 0.792 nan 8.270 nan 0.000 0.449 474 H N -3.995 114.830 119.070 -0.410 0.000 2.876 474 H HA 0.605 5.157 4.556 -0.008 0.000 0.284 474 H C -1.887 172.924 175.328 -0.862 0.000 1.445 474 H CA -0.967 54.722 56.048 -0.599 0.000 1.141 474 H CB 0.977 30.447 29.762 -0.487 0.000 1.816 474 H HN 0.004 nan 8.280 nan 0.000 0.511 475 A N 1.020 123.235 122.820 -1.009 0.000 2.356 475 A HA 0.684 4.998 4.320 -0.010 0.000 0.310 475 A C -0.655 176.721 177.584 -0.347 0.000 1.075 475 A CA -0.922 50.635 52.037 -0.801 0.000 0.746 475 A CB 1.175 19.517 19.000 -1.097 0.000 1.221 475 A HN 0.878 nan 8.150 nan 0.000 0.443 476 R N 2.208 122.585 120.500 -0.206 0.000 2.445 476 R HA 0.548 4.882 4.340 -0.010 0.000 0.308 476 R C -0.365 175.896 176.300 -0.065 0.000 0.961 476 R CA -0.596 55.426 56.100 -0.131 0.000 0.862 476 R CB 1.253 31.446 30.300 -0.179 0.000 1.144 476 R HN 0.760 nan 8.270 nan 0.000 0.447 477 Q N 3.917 123.622 119.800 -0.157 0.000 2.297 477 Q HA 0.121 4.455 4.340 -0.010 0.000 0.267 477 Q C 0.240 176.116 176.000 -0.206 0.000 1.006 477 Q CA -0.044 55.538 55.803 -0.368 0.000 0.896 477 Q CB 0.774 29.244 28.738 -0.448 0.000 1.186 477 Q HN 0.934 nan 8.270 nan 0.000 0.392 478 I N 0.228 120.687 120.570 -0.185 0.000 4.456 478 I HA 0.490 4.655 4.170 -0.010 0.000 0.329 478 I C -0.207 175.842 176.117 -0.113 0.000 1.313 478 I CA -0.462 60.781 61.300 -0.096 0.000 1.205 478 I CB 0.737 38.730 38.000 -0.011 0.000 1.179 478 I HN 0.347 nan 8.210 nan 0.000 0.419 479 N N 0.225 118.823 118.700 -0.170 0.000 2.591 479 N HA 0.450 5.184 4.740 -0.010 0.000 0.263 479 N C -1.528 173.847 175.510 -0.225 0.000 1.308 479 N CA -0.103 52.844 53.050 -0.170 0.000 0.837 479 N CB 2.863 41.255 38.487 -0.158 0.000 1.548 479 N HN -0.065 nan 8.380 nan 0.000 0.493 480 T N 1.463 115.884 114.554 -0.222 0.000 2.879 480 T HA 0.530 4.874 4.350 -0.010 0.000 0.290 480 T C -0.524 173.956 174.700 -0.367 0.000 0.993 480 T CA -0.425 61.523 62.100 -0.254 0.000 0.975 480 T CB 0.770 69.531 68.868 -0.179 0.000 0.981 480 T HN 0.208 nan 8.240 nan 0.000 0.439 481 L N 4.063 124.959 121.223 -0.545 0.000 2.295 481 L HA 0.467 4.801 4.340 -0.010 0.000 0.281 481 L C 0.279 176.688 176.870 -0.768 0.000 1.018 481 L CA -0.691 53.465 54.840 -1.140 0.000 0.841 481 L CB 0.511 41.574 42.059 -1.661 0.000 1.218 481 L HN 0.614 nan 8.230 nan 0.000 0.424 482 N N 1.402 119.827 118.700 -0.459 0.000 3.050 482 N HA 0.014 4.748 4.740 -0.010 0.000 0.289 482 N C 1.001 176.680 175.510 0.282 0.000 1.209 482 N CA -0.146 52.900 53.050 -0.007 0.000 1.154 482 N CB 0.216 38.741 38.487 0.064 0.000 1.444 482 N HN 0.524 nan 8.380 nan 0.000 0.529 483 H N 1.516 120.707 119.070 0.203 0.000 2.353 483 H HA -0.058 4.486 4.556 -0.019 0.000 0.300 483 H C 1.771 177.226 175.328 0.211 0.000 1.090 483 H CA 2.049 58.312 56.048 0.357 0.000 1.327 483 H CB 0.197 30.128 29.762 0.282 0.000 1.383 483 H HN 0.617 nan 8.280 nan 0.000 0.508 484 G N -0.791 108.210 108.800 0.335 0.000 2.175 484 G HA2 -0.213 3.741 3.960 -0.010 0.000 0.244 484 G HA3 -0.213 3.741 3.960 -0.010 0.000 0.244 484 G C -0.217 174.817 174.900 0.224 0.000 0.982 484 G CA 0.433 45.663 45.100 0.216 0.000 0.641 484 G HN 0.461 nan 8.290 nan 0.000 0.527 485 E N -0.476 119.905 120.200 0.301 0.000 2.369 485 E HA 0.546 4.890 4.350 -0.010 0.000 0.270 485 E C 0.236 176.899 176.600 0.105 0.000 0.909 485 E CA -0.904 55.614 56.400 0.197 0.000 0.775 485 E CB 2.091 31.908 29.700 0.195 0.000 1.270 485 E HN 0.199 nan 8.360 nan 0.000 0.445 486 V N 1.528 121.531 119.914 0.148 0.000 2.584 486 V HA -0.054 4.060 4.120 -0.010 0.000 0.303 486 V C 0.227 176.309 176.094 -0.020 0.000 1.035 486 V CA 0.250 62.575 62.300 0.041 0.000 1.172 486 V CB 0.224 32.021 31.823 -0.043 0.000 0.896 486 V HN 0.333 nan 8.190 nan 0.000 0.486 487 V N 6.055 125.932 119.914 -0.062 0.000 2.322 487 V HA 0.073 4.187 4.120 -0.010 0.000 0.258 487 V C 0.883 176.948 176.094 -0.048 0.000 1.074 487 V CA -0.268 61.983 62.300 -0.082 0.000 0.909 487 V CB 0.429 32.222 31.823 -0.050 0.000 1.090 487 V HN 1.153 nan 8.190 nan 0.000 0.486 488 C N 3.280 122.556 119.300 -0.040 0.000 2.514 488 C HA 0.511 4.965 4.460 -0.010 0.000 0.271 488 C C 1.317 176.312 174.990 0.008 0.000 1.399 488 C CA 0.359 59.351 59.018 -0.044 0.000 1.765 488 C CB -1.000 26.708 27.740 -0.053 0.000 1.893 488 C HN 0.881 nan 8.230 nan 0.000 0.531 489 A N 0.273 123.118 122.820 0.041 0.000 2.455 489 A HA 0.710 5.024 4.320 -0.010 0.000 0.300 489 A C -0.896 176.750 177.584 0.103 0.000 1.040 489 A CA -0.259 51.823 52.037 0.075 0.000 0.697 489 A CB 1.184 20.239 19.000 0.091 0.000 1.265 489 A HN 0.638 nan 8.150 nan 0.000 0.407 490 V N -0.822 119.162 119.914 0.118 0.000 2.841 490 V HA 0.983 5.097 4.120 -0.010 0.000 0.310 490 V C -0.574 175.624 176.094 0.174 0.000 1.090 490 V CA -0.454 61.939 62.300 0.154 0.000 0.930 490 V CB 1.469 33.370 31.823 0.131 0.000 1.014 490 V HN 0.981 nan 8.190 nan 0.000 0.425 491 T N 4.549 119.243 114.554 0.233 0.000 2.933 491 T HA 0.717 5.061 4.350 -0.010 0.000 0.305 491 T C -0.629 174.266 174.700 0.326 0.000 1.092 491 T CA -0.329 61.916 62.100 0.243 0.000 1.008 491 T CB 1.740 70.716 68.868 0.181 0.000 1.102 491 T HN 0.739 nan 8.240 nan 0.000 0.469 492 I N 2.364 123.096 120.570 0.269 0.000 2.412 492 I HA 0.404 4.569 4.170 -0.010 0.000 0.296 492 I C 1.032 177.308 176.117 0.266 0.000 0.987 492 I CA -0.823 60.628 61.300 0.251 0.000 1.180 492 I CB 1.797 39.911 38.000 0.190 0.000 1.340 492 I HN 0.768 nan 8.210 nan 0.000 0.455 493 S N 3.915 119.800 115.700 0.307 0.000 2.580 493 S HA 0.150 4.614 4.470 -0.010 0.000 0.266 493 S C -0.226 174.469 174.600 0.158 0.000 1.354 493 S CA -0.511 57.858 58.200 0.281 0.000 1.008 493 S CB 0.845 64.250 63.200 0.342 0.000 0.898 493 S HN 0.678 nan 8.310 nan 0.000 0.555 494 N N 1.612 120.386 118.700 0.124 0.000 2.448 494 N HA 0.492 5.226 4.740 -0.010 0.000 0.279 494 N C -2.707 172.844 175.510 0.069 0.000 1.025 494 N CA -1.747 51.346 53.050 0.072 0.000 0.898 494 N CB 0.938 39.446 38.487 0.036 0.000 1.303 494 N HN 0.586 nan 8.380 nan 0.000 0.495 495 P HA 0.121 nan 4.420 nan 0.000 0.270 495 P C -0.528 176.797 177.300 0.043 0.000 1.223 495 P CA -0.131 62.995 63.100 0.043 0.000 0.785 495 P CB 0.244 31.961 31.700 0.029 0.000 0.923 496 T N 2.284 116.862 114.554 0.040 0.000 2.867 496 T HA 0.102 4.446 4.350 -0.010 0.000 0.297 496 T C 1.042 175.683 174.700 -0.098 0.000 0.989 496 T CA 0.244 62.340 62.100 -0.005 0.000 1.159 496 T CB 0.734 69.613 68.868 0.019 0.000 0.928 496 T HN 0.665 nan 8.240 nan 0.000 0.538 497 R N 1.878 122.284 120.500 -0.156 0.000 2.843 497 R HA 0.025 4.359 4.340 -0.010 0.000 0.045 497 R C -0.656 175.369 176.300 -0.458 0.000 0.808 497 R CA -0.128 55.778 56.100 -0.323 0.000 2.872 497 R CB 0.353 30.455 30.300 -0.330 0.000 1.270 497 R HN 0.707 nan 8.270 nan 0.000 0.510 498 H N 0.060 119.087 119.070 -0.072 0.000 2.621 498 H HA 0.595 5.136 4.556 -0.026 0.000 0.360 498 H C -1.149 174.107 175.328 -0.120 0.000 1.163 498 H CA -0.675 55.289 56.048 -0.141 0.000 1.194 498 H CB 2.649 32.248 29.762 -0.272 0.000 1.649 498 H HN -0.129 nan 8.280 nan 0.000 0.532 499 V N 2.508 122.416 119.914 -0.010 0.000 2.604 499 V HA 0.255 4.369 4.120 -0.010 0.000 0.305 499 V C -1.084 174.983 176.094 -0.044 0.000 1.043 499 V CA -0.839 61.492 62.300 0.051 0.000 0.888 499 V CB 1.089 32.959 31.823 0.077 0.000 0.995 499 V HN 0.662 nan 8.190 nan 0.000 0.429 500 Y N 1.941 122.375 120.300 0.224 0.000 2.335 500 Y HA 0.605 5.144 4.550 -0.017 0.000 0.338 500 Y C 0.680 176.720 175.900 0.233 0.000 0.977 500 Y CA -0.686 57.532 58.100 0.196 0.000 1.114 500 Y CB 2.064 40.578 38.460 0.090 0.000 1.182 500 Y HN 0.678 nan 8.280 nan 0.000 0.463 501 T N -0.348 114.466 114.554 0.434 0.000 2.812 501 T HA 0.713 5.057 4.350 -0.010 0.000 0.282 501 T C -0.043 174.860 174.700 0.338 0.000 0.990 501 T CA -0.961 61.377 62.100 0.397 0.000 0.960 501 T CB 1.467 70.669 68.868 0.556 0.000 0.948 501 T HN 0.869 nan 8.240 nan 0.000 0.438 502 G N 1.146 110.048 108.800 0.171 0.000 2.347 502 G HA2 0.614 4.568 3.960 -0.010 0.000 0.314 502 G HA3 0.614 4.568 3.960 -0.010 0.000 0.314 502 G C 0.217 175.097 174.900 -0.033 0.000 1.126 502 G CA -0.439 44.730 45.100 0.115 0.000 0.929 502 G HN 1.063 nan 8.290 nan 0.000 0.441 503 G N 1.168 109.901 108.800 -0.111 0.000 3.341 503 G HA2 0.414 4.368 3.960 -0.010 0.000 0.177 503 G HA3 0.414 4.368 3.960 -0.010 0.000 0.177 503 G C -0.321 174.632 174.900 0.088 0.000 1.236 503 G CA -0.601 44.412 45.100 -0.145 0.000 0.888 503 G HN 0.507 nan 8.290 nan 0.000 0.644 504 K N 0.776 121.152 120.400 -0.040 0.000 2.262 504 K HA 0.440 4.754 4.320 -0.010 0.000 0.282 504 K C 0.836 177.388 176.600 -0.081 0.000 1.066 504 K CA 0.686 56.794 56.287 -0.298 0.000 0.901 504 K CB 0.984 33.229 32.500 -0.425 0.000 1.089 504 K HN 0.877 nan 8.250 nan 0.000 0.476 505 G N 2.241 111.004 108.800 -0.062 0.000 2.417 505 G HA2 -0.326 3.628 3.960 -0.010 0.000 0.233 505 G HA3 -0.326 3.628 3.960 -0.010 0.000 0.233 505 G C 0.182 175.108 174.900 0.043 0.000 1.103 505 G CA 0.279 45.375 45.100 -0.006 0.000 0.647 505 G HN 0.761 nan 8.290 nan 0.000 0.512 506 C N -0.812 118.529 119.300 0.068 0.000 3.080 506 C HA 0.892 5.346 4.460 -0.010 0.000 0.307 506 C C 0.096 175.150 174.990 0.106 0.000 1.311 506 C CA -0.963 58.088 59.018 0.054 0.000 1.533 506 C CB 1.717 29.460 27.740 0.005 0.000 1.970 506 C HN 0.788 nan 8.230 nan 0.000 0.467 507 V N 2.411 122.328 119.914 0.005 0.000 2.427 507 V HA 0.444 4.558 4.120 -0.010 0.000 0.286 507 V C 0.092 176.166 176.094 -0.033 0.000 1.034 507 V CA -0.159 62.173 62.300 0.053 0.000 0.893 507 V CB 1.335 33.137 31.823 -0.035 0.000 0.982 507 V HN 0.886 nan 8.190 nan 0.000 0.452 508 K N 3.310 123.734 120.400 0.041 0.000 2.159 508 K HA 0.688 5.002 4.320 -0.010 0.000 0.266 508 K C -1.113 175.281 176.600 -0.343 0.000 0.975 508 K CA -0.594 55.513 56.287 -0.300 0.000 0.865 508 K CB 2.100 34.277 32.500 -0.538 0.000 1.087 508 K HN 0.461 nan 8.250 nan 0.000 0.446 509 V N 2.853 122.437 119.914 -0.550 0.000 2.417 509 V HA 0.381 4.495 4.120 -0.010 0.000 0.291 509 V C -1.119 174.640 176.094 -0.560 0.000 1.024 509 V CA -0.941 61.040 62.300 -0.533 0.000 0.861 509 V CB 0.556 32.085 31.823 -0.491 0.000 0.985 509 V HN 0.682 nan 8.190 nan 0.000 0.436 510 W N 1.860 123.047 121.300 -0.189 0.000 2.656 510 W HA 0.512 5.149 4.660 -0.038 0.000 0.327 510 W C -0.247 176.264 176.519 -0.014 0.000 1.041 510 W CA -0.610 56.686 57.345 -0.080 0.000 1.229 510 W CB 1.201 30.612 29.460 -0.082 0.000 1.397 510 W HN 0.436 nan 8.180 nan 0.000 0.479 511 D N 4.051 124.584 120.400 0.223 0.000 2.428 511 D HA 0.152 4.787 4.640 -0.010 0.000 0.221 511 D C 0.657 176.935 176.300 -0.037 0.000 1.123 511 D CA -0.280 53.732 54.000 0.019 0.000 0.869 511 D CB 0.761 41.593 40.800 0.054 0.000 1.032 511 D HN 0.533 nan 8.370 nan 0.000 0.506 512 I N 1.082 121.572 120.570 -0.134 0.000 3.812 512 I HA 0.080 4.244 4.170 -0.010 0.000 0.320 512 I C 1.374 177.374 176.117 -0.194 0.000 1.276 512 I CA -0.115 61.105 61.300 -0.133 0.000 1.164 512 I CB 0.100 38.002 38.000 -0.164 0.000 1.009 512 I HN 0.144 nan 8.210 nan 0.000 0.431 513 S N -0.387 115.134 115.700 -0.298 0.000 2.528 513 S HA 0.050 4.514 4.470 -0.010 0.000 0.219 513 S C 0.509 174.941 174.600 -0.281 0.000 0.985 513 S CA -0.015 57.997 58.200 -0.314 0.000 0.914 513 S CB -0.787 62.167 63.200 -0.410 0.000 0.776 513 S HN 0.669 nan 8.310 nan 0.000 0.526 514 H N 2.517 121.552 119.070 -0.058 0.000 2.700 514 H HA 0.334 4.892 4.556 0.002 0.000 0.269 514 H C -1.793 173.524 175.328 -0.018 0.000 1.222 514 H CA -2.143 53.888 56.048 -0.028 0.000 1.254 514 H CB 1.200 30.953 29.762 -0.015 0.000 1.413 514 H HN 0.270 nan 8.280 nan 0.000 0.507 515 P HA -0.116 nan 4.420 nan 0.000 0.225 515 P C 1.507 178.830 177.300 0.037 0.000 1.148 515 P CA 0.902 64.021 63.100 0.033 0.000 0.779 515 P CB 0.333 32.044 31.700 0.018 0.000 0.780 516 G N -0.359 108.473 108.800 0.053 0.000 2.623 516 G HA2 -0.090 3.864 3.960 -0.010 0.000 0.214 516 G HA3 -0.090 3.864 3.960 -0.010 0.000 0.214 516 G C 0.695 175.623 174.900 0.047 0.000 1.138 516 G CA -0.138 44.983 45.100 0.036 0.000 0.794 516 G HN 0.246 nan 8.290 nan 0.000 0.535 517 N N 1.146 119.893 118.700 0.077 0.000 2.411 517 N HA 0.100 4.834 4.740 -0.010 0.000 0.265 517 N C 1.032 176.616 175.510 0.123 0.000 1.266 517 N CA 0.183 53.294 53.050 0.102 0.000 0.889 517 N CB 1.054 39.631 38.487 0.150 0.000 1.069 517 N HN -0.003 nan 8.380 nan 0.000 0.476 518 K N -0.280 120.191 120.400 0.119 0.000 2.353 518 K HA 0.113 4.427 4.320 -0.010 0.000 0.195 518 K C 0.403 177.170 176.600 0.278 0.000 1.031 518 K CA 0.140 56.518 56.287 0.151 0.000 1.079 518 K CB 0.144 32.694 32.500 0.084 0.000 0.857 518 K HN 0.578 nan 8.250 nan 0.000 0.535 519 S N 0.576 116.407 115.700 0.219 0.000 2.632 519 S HA 0.662 5.126 4.470 -0.010 0.000 0.289 519 S C -2.996 171.473 174.600 -0.219 0.000 1.115 519 S CA -1.487 56.761 58.200 0.081 0.000 0.889 519 S CB 2.323 65.509 63.200 -0.025 0.000 1.116 519 S HN -0.242 nan 8.310 nan 0.000 0.486 520 P HA 0.164 nan 4.420 nan 0.000 0.270 520 P C 1.078 178.126 177.300 -0.420 0.000 1.223 520 P CA -0.541 61.982 63.100 -0.961 0.000 0.785 520 P CB 0.441 31.445 31.700 -1.160 0.000 0.923 521 V N -1.548 118.176 119.914 -0.315 0.000 3.052 521 V HA 0.141 4.255 4.120 -0.010 0.000 0.254 521 V C 0.338 176.307 176.094 -0.209 0.000 1.100 521 V CA 0.971 63.166 62.300 -0.175 0.000 1.112 521 V CB -0.528 31.264 31.823 -0.052 0.000 0.738 521 V HN 0.436 nan 8.190 nan 0.000 0.469 522 S N -0.486 115.035 115.700 -0.298 0.000 2.570 522 S HA 0.608 5.072 4.470 -0.010 0.000 0.270 522 S C -1.221 173.185 174.600 -0.324 0.000 1.149 522 S CA -0.628 57.415 58.200 -0.261 0.000 0.837 522 S CB 2.396 65.460 63.200 -0.227 0.000 1.124 522 S HN 0.543 nan 8.310 nan 0.000 0.465 523 Q N 1.329 120.972 119.800 -0.262 0.000 2.285 523 Q HA 0.548 4.882 4.340 -0.010 0.000 0.269 523 Q C -2.112 173.729 176.000 -0.265 0.000 1.030 523 Q CA -0.803 54.840 55.803 -0.265 0.000 0.788 523 Q CB 0.954 29.556 28.738 -0.227 0.000 1.266 523 Q HN 0.473 nan 8.270 nan 0.000 0.438 524 L N 4.219 125.222 121.223 -0.367 0.000 2.277 524 L HA 0.369 4.703 4.340 -0.010 0.000 0.284 524 L C -0.761 175.935 176.870 -0.291 0.000 1.028 524 L CA -0.184 54.251 54.840 -0.675 0.000 0.835 524 L CB 1.205 42.536 42.059 -1.213 0.000 1.215 524 L HN 0.593 nan 8.230 nan 0.000 0.425 525 D N 2.402 122.802 120.400 0.001 0.000 2.325 525 D HA 0.170 4.804 4.640 -0.010 0.000 0.251 525 D C 0.436 176.914 176.300 0.297 0.000 1.196 525 D CA -0.009 54.066 54.000 0.124 0.000 0.866 525 D CB 1.509 42.376 40.800 0.112 0.000 1.101 525 D HN 0.549 nan 8.370 nan 0.000 0.476 526 C N 2.024 121.454 119.300 0.215 0.000 2.378 526 C HA 0.239 4.693 4.460 -0.010 0.000 0.389 526 C C 0.500 175.579 174.990 0.150 0.000 1.394 526 C CA -0.075 59.108 59.018 0.275 0.000 2.275 526 C CB -0.230 27.656 27.740 0.243 0.000 2.567 526 C HN 0.649 nan 8.230 nan 0.000 0.556 527 L N -2.065 119.216 121.223 0.096 0.000 2.503 527 L HA 0.594 4.928 4.340 -0.010 0.000 0.248 527 L C -0.496 176.393 176.870 0.032 0.000 1.126 527 L CA -0.660 54.215 54.840 0.058 0.000 0.929 527 L CB -0.284 41.808 42.059 0.056 0.000 1.544 527 L HN -0.123 nan 8.230 nan 0.000 0.404 528 N N 1.029 119.740 118.700 0.018 0.000 2.219 528 N HA -0.104 4.630 4.740 -0.010 0.000 0.263 528 N C 0.981 176.479 175.510 -0.020 0.000 1.269 528 N CA 0.970 54.021 53.050 0.002 0.000 0.831 528 N CB 0.824 39.313 38.487 0.003 0.000 1.059 528 N HN 0.857 nan 8.380 nan 0.000 0.475 529 R N 2.365 122.850 120.500 -0.025 0.000 2.237 529 R HA -0.042 4.292 4.340 -0.010 0.000 0.219 529 R C 0.057 176.301 176.300 -0.093 0.000 1.080 529 R CA 1.192 57.264 56.100 -0.046 0.000 0.995 529 R CB 0.053 30.337 30.300 -0.028 0.000 0.875 529 R HN 0.436 nan 8.270 nan 0.000 0.462 530 D N 0.379 120.730 120.400 -0.081 0.000 2.348 530 D HA 0.023 4.657 4.640 -0.010 0.000 0.211 530 D C -0.256 175.951 176.300 -0.156 0.000 0.998 530 D CA 0.438 54.375 54.000 -0.104 0.000 0.873 530 D CB 0.054 40.830 40.800 -0.040 0.000 0.925 530 D HN 0.393 nan 8.370 nan 0.000 0.524 531 N N -0.329 118.293 118.700 -0.130 0.000 2.417 531 N HA 0.244 4.978 4.740 -0.010 0.000 0.300 531 N C -0.924 174.505 175.510 -0.135 0.000 1.102 531 N CA -0.595 52.409 53.050 -0.076 0.000 0.886 531 N CB 1.172 39.671 38.487 0.021 0.000 1.203 531 N HN -0.137 nan 8.380 nan 0.000 0.496 532 Y N 1.194 121.521 120.300 0.046 0.000 2.299 532 Y HA 0.237 4.779 4.550 -0.013 0.000 0.326 532 Y C 0.595 176.528 175.900 0.055 0.000 1.164 532 Y CA -0.800 57.324 58.100 0.041 0.000 1.234 532 Y CB 0.607 39.081 38.460 0.024 0.000 1.219 532 Y HN 0.234 nan 8.280 nan 0.000 0.497 533 I N 4.091 124.788 120.570 0.213 0.000 2.648 533 I HA 0.012 4.176 4.170 -0.010 0.000 0.284 533 I C 1.005 177.223 176.117 0.169 0.000 1.153 533 I CA 0.080 61.478 61.300 0.163 0.000 1.426 533 I CB 0.808 38.887 38.000 0.133 0.000 1.381 533 I HN 0.712 nan 8.210 nan 0.000 0.571 534 R N 2.584 123.172 120.500 0.147 0.000 2.316 534 R HA 0.231 4.565 4.340 -0.010 0.000 0.201 534 R C 0.145 176.511 176.300 0.109 0.000 0.888 534 R CA 0.144 56.322 56.100 0.129 0.000 1.041 534 R CB 0.506 30.917 30.300 0.185 0.000 1.115 534 R HN 0.621 nan 8.270 nan 0.000 0.559 535 S N 0.201 115.968 115.700 0.112 0.000 2.543 535 S HA 0.442 4.906 4.470 -0.010 0.000 0.273 535 S C -1.377 173.280 174.600 0.096 0.000 1.152 535 S CA -0.703 57.560 58.200 0.105 0.000 0.910 535 S CB 0.956 64.226 63.200 0.116 0.000 1.105 535 S HN 0.326 nan 8.310 nan 0.000 0.465 536 C N 3.562 122.915 119.300 0.088 0.000 2.686 536 C HA 0.902 5.356 4.460 -0.010 0.000 0.318 536 C C -1.365 173.654 174.990 0.050 0.000 1.160 536 C CA -1.008 58.047 59.018 0.063 0.000 1.396 536 C CB 1.327 29.094 27.740 0.045 0.000 1.924 536 C HN 0.726 nan 8.230 nan 0.000 0.471 537 K N 2.763 123.182 120.400 0.032 0.000 2.443 537 K HA 0.584 4.898 4.320 -0.010 0.000 0.252 537 K C -1.034 175.562 176.600 -0.007 0.000 0.933 537 K CA -0.396 55.914 56.287 0.038 0.000 0.792 537 K CB 2.364 34.913 32.500 0.081 0.000 1.185 537 K HN 0.835 nan 8.250 nan 0.000 0.425 538 L N 2.871 124.082 121.223 -0.020 0.000 2.371 538 L HA 0.241 4.576 4.340 -0.010 0.000 0.272 538 L C 0.218 177.101 176.870 0.023 0.000 1.124 538 L CA -0.868 53.948 54.840 -0.040 0.000 0.816 538 L CB 0.268 42.304 42.059 -0.040 0.000 1.129 538 L HN 0.286 nan 8.230 nan 0.000 0.448 539 L N 5.178 126.414 121.223 0.022 0.000 2.439 539 L HA 0.124 4.458 4.340 -0.010 0.000 0.269 539 L C -1.282 175.618 176.870 0.050 0.000 1.179 539 L CA -0.663 54.204 54.840 0.044 0.000 0.828 539 L CB 0.046 42.127 42.059 0.038 0.000 1.106 539 L HN 0.394 nan 8.230 nan 0.000 0.467 540 P HA -0.213 nan 4.420 nan 0.000 0.218 540 P C 0.673 178.002 177.300 0.047 0.000 1.150 540 P CA 1.439 64.576 63.100 0.061 0.000 0.841 540 P CB 0.076 31.814 31.700 0.063 0.000 0.784 541 D N -2.312 118.113 120.400 0.043 0.000 2.348 541 D HA 0.043 4.677 4.640 -0.010 0.000 0.211 541 D C 1.525 177.850 176.300 0.043 0.000 0.998 541 D CA 0.981 55.004 54.000 0.039 0.000 0.873 541 D CB -0.829 39.992 40.800 0.035 0.000 0.925 541 D HN 0.232 nan 8.370 nan 0.000 0.524 542 G N -0.479 108.346 108.800 0.043 0.000 2.199 542 G HA2 -0.345 3.609 3.960 -0.010 0.000 0.254 542 G HA3 -0.345 3.609 3.960 -0.010 0.000 0.254 542 G C 1.178 176.107 174.900 0.048 0.000 0.982 542 G CA 0.283 45.413 45.100 0.050 0.000 0.632 542 G HN 0.422 nan 8.290 nan 0.000 0.529 543 C N 0.871 120.197 119.300 0.043 0.000 2.618 543 C HA 0.561 5.015 4.460 -0.010 0.000 0.264 543 C C 1.497 176.513 174.990 0.042 0.000 1.334 543 C CA 1.143 60.188 59.018 0.045 0.000 1.731 543 C CB -0.784 26.982 27.740 0.042 0.000 1.852 543 C HN 0.900 nan 8.230 nan 0.000 0.566 544 T N -0.392 114.179 114.554 0.029 0.000 2.893 544 T HA 0.640 4.985 4.350 -0.010 0.000 0.293 544 T C -1.334 173.365 174.700 -0.001 0.000 1.027 544 T CA -0.438 61.682 62.100 0.033 0.000 0.988 544 T CB 1.441 70.332 68.868 0.038 0.000 1.043 544 T HN 0.041 nan 8.240 nan 0.000 0.461 545 L N 4.583 125.819 121.223 0.021 0.000 2.365 545 L HA 0.768 5.102 4.340 -0.010 0.000 0.273 545 L C -1.261 175.664 176.870 0.092 0.000 1.000 545 L CA -0.840 53.982 54.840 -0.030 0.000 0.819 545 L CB 1.522 43.465 42.059 -0.193 0.000 1.284 545 L HN 0.749 nan 8.230 nan 0.000 0.418 546 I N 5.142 125.745 120.570 0.055 0.000 2.441 546 I HA 0.558 4.722 4.170 -0.010 0.000 0.295 546 I C -0.984 175.185 176.117 0.087 0.000 0.994 546 I CA -0.979 60.368 61.300 0.078 0.000 1.144 546 I CB 1.928 39.948 38.000 0.033 0.000 1.314 546 I HN 0.242 nan 8.210 nan 0.000 0.445 547 V N 4.361 124.349 119.914 0.123 0.000 2.577 547 V HA 0.752 4.866 4.120 -0.010 0.000 0.303 547 V C 0.223 176.374 176.094 0.095 0.000 1.042 547 V CA -0.399 61.974 62.300 0.122 0.000 0.872 547 V CB 1.715 33.650 31.823 0.187 0.000 0.998 547 V HN 0.958 nan 8.190 nan 0.000 0.423 548 G N 1.635 110.487 108.800 0.087 0.000 2.630 548 G HA2 0.921 4.875 3.960 -0.010 0.000 0.296 548 G HA3 0.921 4.875 3.960 -0.010 0.000 0.296 548 G C -0.251 174.708 174.900 0.099 0.000 1.285 548 G CA -0.100 45.045 45.100 0.075 0.000 0.958 548 G HN 1.216 nan 8.290 nan 0.000 0.479 549 G N -1.090 107.766 108.800 0.094 0.000 2.512 549 G HA2 0.340 4.294 3.960 -0.010 0.000 0.186 549 G HA3 0.340 4.294 3.960 -0.010 0.000 0.186 549 G C -0.995 173.972 174.900 0.111 0.000 1.189 549 G CA -0.659 44.518 45.100 0.128 0.000 0.994 549 G HN 0.534 nan 8.290 nan 0.000 0.506 550 E N 1.149 121.432 120.200 0.139 0.000 2.346 550 E HA 0.510 4.854 4.350 -0.010 0.000 0.317 550 E C 0.117 176.763 176.600 0.076 0.000 1.404 550 E CA 0.367 56.843 56.400 0.126 0.000 1.534 550 E CB 0.264 30.067 29.700 0.172 0.000 1.309 550 E HN 0.792 nan 8.360 nan 0.000 0.499 551 A N 0.372 123.220 122.820 0.048 0.000 2.586 551 A HA 0.333 4.647 4.320 -0.010 0.000 0.291 551 A C 0.419 178.011 177.584 0.013 0.000 1.062 551 A CA -0.640 51.414 52.037 0.030 0.000 0.666 551 A CB 0.878 19.896 19.000 0.031 0.000 1.281 551 A HN 0.239 nan 8.150 nan 0.000 0.421 552 S N -0.659 115.046 115.700 0.008 0.000 2.593 552 S HA 0.221 4.685 4.470 -0.010 0.000 0.217 552 S C 0.628 175.223 174.600 -0.009 0.000 0.966 552 S CA 0.903 59.108 58.200 0.008 0.000 0.914 552 S CB -0.687 62.523 63.200 0.016 0.000 0.776 552 S HN 1.622 nan 8.310 nan 0.000 0.523 553 T N 1.063 115.599 114.554 -0.030 0.000 2.824 553 T HA 0.693 5.037 4.350 -0.010 0.000 0.280 553 T C -0.422 174.227 174.700 -0.084 0.000 0.995 553 T CA -0.956 61.096 62.100 -0.081 0.000 1.009 553 T CB 1.335 70.155 68.868 -0.081 0.000 0.955 553 T HN 0.219 nan 8.240 nan 0.000 0.452 554 L N 3.076 124.199 121.223 -0.166 0.000 2.289 554 L HA 0.573 4.907 4.340 -0.010 0.000 0.285 554 L C 0.693 177.472 176.870 -0.151 0.000 1.049 554 L CA -0.921 53.834 54.840 -0.141 0.000 0.804 554 L CB 1.572 43.496 42.059 -0.225 0.000 1.195 554 L HN 0.918 nan 8.230 nan 0.000 0.428 555 S N 3.221 118.894 115.700 -0.045 0.000 2.525 555 S HA 0.733 5.197 4.470 -0.010 0.000 0.290 555 S C -0.562 174.004 174.600 -0.056 0.000 1.152 555 S CA -0.755 57.389 58.200 -0.092 0.000 1.072 555 S CB 1.524 64.714 63.200 -0.017 0.000 1.027 555 S HN 0.462 nan 8.310 nan 0.000 0.500 556 I N 2.335 122.770 120.570 -0.225 0.000 2.355 556 I HA 0.379 4.543 4.170 -0.010 0.000 0.288 556 I C -1.281 174.698 176.117 -0.231 0.000 0.999 556 I CA -0.497 60.725 61.300 -0.130 0.000 1.163 556 I CB 1.057 38.976 38.000 -0.135 0.000 1.316 556 I HN 0.669 nan 8.210 nan 0.000 0.454 557 W N 4.829 126.094 121.300 -0.059 0.000 2.475 557 W HA 0.303 4.966 4.660 0.004 0.000 0.317 557 W C -0.002 176.492 176.519 -0.040 0.000 1.046 557 W CA -0.463 56.855 57.345 -0.046 0.000 1.215 557 W CB 0.978 30.414 29.460 -0.040 0.000 1.335 557 W HN 0.320 nan 8.180 nan 0.000 0.471 558 D N 3.233 123.725 120.400 0.153 0.000 2.339 558 D HA 0.121 4.756 4.640 -0.010 0.000 0.256 558 D C 0.600 176.988 176.300 0.146 0.000 1.214 558 D CA 0.286 54.349 54.000 0.104 0.000 0.877 558 D CB 1.074 41.902 40.800 0.048 0.000 1.111 558 D HN 0.423 nan 8.370 nan 0.000 0.478 559 L N 3.269 124.558 121.223 0.109 0.000 2.416 559 L HA 0.129 4.463 4.340 -0.010 0.000 0.216 559 L C 2.378 179.287 176.870 0.064 0.000 1.098 559 L CA 0.301 55.196 54.840 0.092 0.000 0.840 559 L CB -0.248 41.860 42.059 0.081 0.000 0.981 559 L HN 0.420 nan 8.230 nan 0.000 0.462 560 A N 1.137 123.992 122.820 0.057 0.000 1.908 560 A HA -0.046 4.268 4.320 -0.010 0.000 0.218 560 A C 1.645 179.253 177.584 0.040 0.000 1.181 560 A CA 1.169 53.233 52.037 0.045 0.000 0.627 560 A CB -0.686 18.337 19.000 0.040 0.000 0.818 560 A HN 0.346 nan 8.150 nan 0.000 0.445 561 A N 0.146 122.992 122.820 0.044 0.000 2.536 561 A HA 0.390 4.704 4.320 -0.010 0.000 0.234 561 A C -2.256 175.348 177.584 0.034 0.000 1.076 561 A CA -0.184 51.876 52.037 0.038 0.000 0.769 561 A CB -0.418 18.608 19.000 0.044 0.000 1.020 561 A HN 0.304 nan 8.150 nan 0.000 0.508 562 P HA 0.270 nan 4.420 nan 0.000 0.238 562 P C -0.042 177.268 177.300 0.016 0.000 1.758 562 P CA -0.206 62.905 63.100 0.019 0.000 1.142 562 P CB 0.559 32.268 31.700 0.015 0.000 1.722 563 T N 0.976 115.540 114.554 0.016 0.000 2.960 563 T HA 0.526 4.870 4.350 -0.010 0.000 0.279 563 T C -2.336 172.401 174.700 0.062 0.000 1.171 563 T CA -2.432 59.681 62.100 0.021 0.000 0.952 563 T CB -1.568 67.292 68.868 -0.013 0.000 2.127 563 T HN 0.013 nan 8.240 nan 0.000 0.573 564 P HA -0.032 nan 4.420 nan 0.000 0.267 564 P C -0.503 176.998 177.300 0.335 0.000 1.145 564 P CA 0.791 64.014 63.100 0.205 0.000 0.753 564 P CB 0.127 31.889 31.700 0.102 0.000 0.748 565 R N 2.944 123.678 120.500 0.390 0.000 2.566 565 R HA 0.395 4.729 4.340 -0.010 0.000 0.271 565 R C -0.808 175.419 176.300 -0.122 0.000 1.071 565 R CA -0.868 55.321 56.100 0.148 0.000 0.915 565 R CB 1.039 31.369 30.300 0.050 0.000 1.228 565 R HN 0.267 nan 8.270 nan 0.000 0.449 566 I N 5.397 125.595 120.570 -0.620 0.000 2.576 566 I HA -0.058 4.106 4.170 -0.010 0.000 0.288 566 I C 1.487 177.357 176.117 -0.412 0.000 1.126 566 I CA 0.336 61.111 61.300 -0.875 0.000 1.362 566 I CB 0.839 38.234 38.000 -1.007 0.000 1.419 566 I HN 0.752 nan 8.210 nan 0.000 0.533 567 K N 5.463 125.679 120.400 -0.308 0.000 2.057 567 K HA 0.042 4.356 4.320 -0.010 0.000 0.206 567 K C 0.560 177.040 176.600 -0.200 0.000 1.050 567 K CA 1.178 57.356 56.287 -0.183 0.000 0.935 567 K CB 0.248 32.677 32.500 -0.118 0.000 0.715 567 K HN 0.784 nan 8.250 nan 0.000 0.439 568 A N -0.002 122.667 122.820 -0.251 0.000 2.566 568 A HA 0.444 4.758 4.320 -0.010 0.000 0.290 568 A C -1.771 175.655 177.584 -0.262 0.000 1.071 568 A CA -0.856 51.046 52.037 -0.225 0.000 0.658 568 A CB 1.081 19.973 19.000 -0.180 0.000 1.285 568 A HN 0.147 nan 8.150 nan 0.000 0.427 569 E N -0.103 119.952 120.200 -0.242 0.000 2.293 569 E HA 0.605 4.949 4.350 -0.010 0.000 0.270 569 E C -1.553 174.846 176.600 -0.335 0.000 0.879 569 E CA -0.641 55.600 56.400 -0.265 0.000 0.756 569 E CB 2.395 31.965 29.700 -0.217 0.000 1.208 569 E HN 0.497 nan 8.360 nan 0.000 0.428 570 L N 1.870 122.808 121.223 -0.476 0.000 2.296 570 L HA 0.422 4.756 4.340 -0.010 0.000 0.286 570 L C -0.377 176.119 176.870 -0.624 0.000 1.023 570 L CA -0.561 53.768 54.840 -0.852 0.000 0.812 570 L CB 1.559 42.701 42.059 -1.529 0.000 1.223 570 L HN 0.449 nan 8.230 nan 0.000 0.421 571 T N 1.153 115.467 114.554 -0.400 0.000 2.788 571 T HA 0.254 4.598 4.350 -0.010 0.000 0.296 571 T C 0.064 174.856 174.700 0.153 0.000 1.009 571 T CA -0.346 61.698 62.100 -0.094 0.000 0.949 571 T CB 1.377 70.221 68.868 -0.040 0.000 0.946 571 T HN 0.563 nan 8.240 nan 0.000 0.453 572 S N 1.732 117.539 115.700 0.178 0.000 2.652 572 S HA 0.354 4.819 4.470 -0.010 0.000 0.270 572 S C 1.447 176.127 174.600 0.133 0.000 1.243 572 S CA -0.521 57.853 58.200 0.291 0.000 0.999 572 S CB 0.674 64.026 63.200 0.254 0.000 0.973 572 S HN 0.701 nan 8.310 nan 0.000 0.544 573 S N 1.719 117.476 115.700 0.096 0.000 2.517 573 S HA 0.392 4.856 4.470 -0.010 0.000 0.214 573 S C 0.677 175.295 174.600 0.029 0.000 0.991 573 S CA 0.003 58.230 58.200 0.046 0.000 0.906 573 S CB -0.284 62.931 63.200 0.025 0.000 0.789 573 S HN 0.923 nan 8.310 nan 0.000 0.513 574 A N 2.994 125.833 122.820 0.032 0.000 2.371 574 A HA 0.570 4.885 4.320 -0.010 0.000 0.257 574 A C -1.242 176.341 177.584 -0.001 0.000 1.089 574 A CA -1.485 50.555 52.037 0.006 0.000 0.794 574 A CB 0.221 19.216 19.000 -0.008 0.000 1.029 574 A HN 0.229 nan 8.150 nan 0.000 0.488 575 P HA 0.128 nan 4.420 nan 0.000 0.225 575 P C 0.172 177.454 177.300 -0.029 0.000 1.156 575 P CA 1.650 64.745 63.100 -0.008 0.000 0.787 575 P CB 0.228 31.931 31.700 0.005 0.000 0.802 576 A N -1.463 121.296 122.820 -0.102 0.000 2.572 576 A HA 0.567 4.881 4.320 -0.010 0.000 0.295 576 A C -1.238 176.183 177.584 -0.271 0.000 1.072 576 A CA -0.559 51.380 52.037 -0.163 0.000 0.691 576 A CB 1.067 19.963 19.000 -0.173 0.000 1.291 576 A HN 0.119 nan 8.150 nan 0.000 0.404 577 C N 1.540 120.746 119.300 -0.157 0.000 2.303 577 C HA 0.764 5.218 4.460 -0.010 0.000 0.326 577 C C 0.003 174.991 174.990 -0.002 0.000 1.285 577 C CA -0.443 58.512 59.018 -0.105 0.000 1.675 577 C CB -0.557 27.198 27.740 0.025 0.000 2.289 577 C HN 0.781 nan 8.230 nan 0.000 0.512 578 Y N 3.354 123.692 120.300 0.062 0.000 2.481 578 Y HA 0.494 5.037 4.550 -0.012 0.000 0.258 578 Y C 1.166 177.093 175.900 0.045 0.000 1.103 578 Y CA 0.480 58.604 58.100 0.039 0.000 1.287 578 Y CB -0.200 38.271 38.460 0.019 0.000 1.108 578 Y HN 0.913 nan 8.280 nan 0.000 0.529 579 A N -0.214 122.731 122.820 0.210 0.000 2.594 579 A HA 0.675 4.989 4.320 -0.010 0.000 0.296 579 A C -1.767 175.912 177.584 0.160 0.000 1.056 579 A CA -0.578 51.558 52.037 0.165 0.000 0.693 579 A CB 0.627 19.721 19.000 0.156 0.000 1.278 579 A HN 0.068 nan 8.150 nan 0.000 0.408 580 L N 0.598 121.914 121.223 0.155 0.000 2.333 580 L HA 0.955 5.289 4.340 -0.010 0.000 0.263 580 L C 0.204 177.188 176.870 0.190 0.000 1.014 580 L CA -0.701 54.246 54.840 0.178 0.000 0.820 580 L CB 2.344 44.492 42.059 0.148 0.000 1.352 580 L HN 1.130 nan 8.230 nan 0.000 0.421 581 A N 2.087 125.060 122.820 0.256 0.000 2.515 581 A HA 0.831 5.145 4.320 -0.010 0.000 0.298 581 A C -1.255 176.546 177.584 0.362 0.000 1.059 581 A CA -0.438 51.757 52.037 0.264 0.000 0.698 581 A CB 1.472 20.600 19.000 0.214 0.000 1.289 581 A HN 0.543 nan 8.150 nan 0.000 0.404 582 I N 1.947 122.684 120.570 0.279 0.000 2.493 582 I HA 0.338 4.502 4.170 -0.010 0.000 0.298 582 I C 0.833 177.124 176.117 0.289 0.000 0.998 582 I CA -0.577 60.873 61.300 0.249 0.000 1.137 582 I CB 2.205 40.294 38.000 0.149 0.000 1.310 582 I HN 0.836 nan 8.210 nan 0.000 0.445 583 S N 5.105 120.986 115.700 0.303 0.000 2.572 583 S HA 0.179 4.643 4.470 -0.010 0.000 0.279 583 S C -1.884 172.819 174.600 0.172 0.000 1.341 583 S CA -0.882 57.500 58.200 0.302 0.000 1.043 583 S CB 0.728 64.084 63.200 0.260 0.000 0.887 583 S HN 0.431 nan 8.310 nan 0.000 0.516 584 P HA -0.129 nan 4.420 nan 0.000 0.218 584 P C 0.782 178.133 177.300 0.085 0.000 1.148 584 P CA 1.467 64.629 63.100 0.104 0.000 0.822 584 P CB -0.202 31.549 31.700 0.085 0.000 0.784 585 D N -2.221 118.229 120.400 0.082 0.000 2.363 585 D HA 0.011 4.645 4.640 -0.010 0.000 0.226 585 D C 0.431 176.762 176.300 0.053 0.000 1.020 585 D CA 0.247 54.283 54.000 0.059 0.000 0.892 585 D CB -0.728 40.103 40.800 0.051 0.000 0.900 585 D HN -0.085 nan 8.370 nan 0.000 0.531 586 S N -1.189 114.550 115.700 0.066 0.000 3.084 586 S HA -0.230 4.234 4.470 -0.010 0.000 0.277 586 S C 1.105 175.730 174.600 0.042 0.000 1.295 586 S CA 1.219 59.453 58.200 0.057 0.000 1.170 586 S CB -1.287 61.940 63.200 0.046 0.000 1.412 586 S HN 0.544 nan 8.310 nan 0.000 0.669 587 K N -0.132 120.289 120.400 0.034 0.000 2.314 587 K HA 0.256 4.570 4.320 -0.010 0.000 0.198 587 K C 0.304 176.901 176.600 -0.005 0.000 1.045 587 K CA 0.733 57.030 56.287 0.017 0.000 0.988 587 K CB 0.496 33.003 32.500 0.011 0.000 0.783 587 K HN 0.269 nan 8.250 nan 0.000 0.484 588 V N 0.396 120.286 119.914 -0.040 0.000 2.789 588 V HA 0.198 4.312 4.120 -0.010 0.000 0.311 588 V C -1.150 174.836 176.094 -0.180 0.000 1.073 588 V CA -1.185 61.017 62.300 -0.163 0.000 0.921 588 V CB 2.064 33.697 31.823 -0.316 0.000 1.009 588 V HN 0.184 nan 8.190 nan 0.000 0.426 589 C N 5.644 124.852 119.300 -0.154 0.000 2.351 589 C HA 0.757 5.211 4.460 -0.010 0.000 0.326 589 C C -0.578 174.329 174.990 -0.140 0.000 1.272 589 C CA -0.753 58.234 59.018 -0.050 0.000 1.650 589 C CB -0.334 27.445 27.740 0.065 0.000 2.257 589 C HN 0.665 nan 8.230 nan 0.000 0.505 590 F N 4.072 124.124 119.950 0.171 0.000 2.408 590 F HA 0.516 5.036 4.527 -0.013 0.000 0.344 590 F C 0.736 176.640 175.800 0.173 0.000 1.112 590 F CA -0.075 58.017 58.000 0.153 0.000 1.096 590 F CB 1.517 40.588 39.000 0.118 0.000 1.129 590 F HN 0.574 nan 8.300 nan 0.000 0.486 591 S N 2.618 118.518 115.700 0.335 0.000 2.519 591 S HA 0.453 4.917 4.470 -0.010 0.000 0.309 591 S C -0.888 173.820 174.600 0.180 0.000 1.100 591 S CA -0.667 57.689 58.200 0.260 0.000 1.059 591 S CB 0.476 63.859 63.200 0.305 0.000 1.008 591 S HN 0.731 nan 8.310 nan 0.000 0.478 592 C N 5.623 125.015 119.300 0.153 0.000 2.540 592 C HA 0.385 4.839 4.460 -0.010 0.000 0.377 592 C C 0.848 175.857 174.990 0.031 0.000 1.274 592 C CA -0.824 58.261 59.018 0.112 0.000 1.718 592 C CB -2.138 25.687 27.740 0.142 0.000 2.391 592 C HN 0.872 nan 8.230 nan 0.000 0.565 593 C N 2.936 122.235 119.300 -0.001 0.000 2.443 593 C HA 0.281 4.735 4.460 -0.010 0.000 0.369 593 C C 2.036 176.911 174.990 -0.192 0.000 1.241 593 C CA -0.320 58.639 59.018 -0.098 0.000 2.413 593 C CB 1.030 28.751 27.740 -0.033 0.000 2.451 593 C HN 1.000 nan 8.230 nan 0.000 0.595 594 S N 0.796 116.271 115.700 -0.375 0.000 2.442 594 S HA -0.182 4.282 4.470 -0.010 0.000 0.236 594 S C 0.900 175.492 174.600 -0.014 0.000 1.007 594 S CA 1.692 59.695 58.200 -0.328 0.000 0.965 594 S CB -0.529 62.458 63.200 -0.355 0.000 0.773 594 S HN 0.918 nan 8.310 nan 0.000 0.504 595 D N 0.096 120.493 120.400 -0.005 0.000 2.340 595 D HA 0.316 4.950 4.640 -0.010 0.000 0.220 595 D C 1.451 177.808 176.300 0.095 0.000 1.039 595 D CA 0.595 54.625 54.000 0.051 0.000 0.866 595 D CB -0.509 40.311 40.800 0.034 0.000 0.913 595 D HN 0.539 nan 8.370 nan 0.000 0.523 596 G N -0.264 108.603 108.800 0.111 0.000 2.284 596 G HA2 -0.284 3.670 3.960 -0.010 0.000 0.230 596 G HA3 -0.284 3.670 3.960 -0.010 0.000 0.230 596 G C 0.232 175.254 174.900 0.204 0.000 1.021 596 G CA -0.172 45.045 45.100 0.194 0.000 0.619 596 G HN 0.378 nan 8.290 nan 0.000 0.510 597 N N 1.132 119.898 118.700 0.110 0.000 2.479 597 N HA 0.401 5.136 4.740 -0.010 0.000 0.257 597 N C 0.272 175.802 175.510 0.034 0.000 1.232 597 N CA 0.166 53.249 53.050 0.054 0.000 0.920 597 N CB 0.546 39.030 38.487 -0.005 0.000 1.105 597 N HN 0.224 nan 8.380 nan 0.000 0.444 598 I N 1.313 121.868 120.570 -0.025 0.000 2.328 598 I HA 0.260 4.424 4.170 -0.010 0.000 0.287 598 I C 0.537 176.613 176.117 -0.067 0.000 1.012 598 I CA -1.146 60.152 61.300 -0.003 0.000 1.195 598 I CB -0.022 37.956 38.000 -0.038 0.000 1.350 598 I HN 0.330 nan 8.210 nan 0.000 0.464 599 A N 6.883 129.666 122.820 -0.062 0.000 2.401 599 A HA 0.579 4.893 4.320 -0.010 0.000 0.259 599 A C -0.100 177.313 177.584 -0.285 0.000 1.103 599 A CA -0.310 51.566 52.037 -0.268 0.000 0.789 599 A CB 0.569 19.417 19.000 -0.253 0.000 1.035 599 A HN 0.480 nan 8.150 nan 0.000 0.491 600 V N 2.657 122.257 119.914 -0.523 0.000 2.378 600 V HA 0.318 4.432 4.120 -0.010 0.000 0.288 600 V C -0.944 174.813 176.094 -0.562 0.000 1.016 600 V CA -0.269 61.744 62.300 -0.478 0.000 0.840 600 V CB 0.553 32.127 31.823 -0.414 0.000 0.994 600 V HN 0.904 nan 8.190 nan 0.000 0.431 601 W N 2.298 123.436 121.300 -0.270 0.000 2.478 601 W HA 0.458 5.113 4.660 -0.009 0.000 0.318 601 W C 0.122 176.530 176.519 -0.186 0.000 1.062 601 W CA -0.515 56.718 57.345 -0.187 0.000 1.210 601 W CB 1.211 30.588 29.460 -0.140 0.000 1.325 601 W HN 0.453 nan 8.180 nan 0.000 0.496 602 D N 3.775 124.248 120.400 0.121 0.000 2.352 602 D HA 0.074 4.708 4.640 -0.010 0.000 0.245 602 D C 0.952 177.316 176.300 0.107 0.000 1.224 602 D CA 0.210 54.251 54.000 0.068 0.000 0.879 602 D CB 1.018 41.846 40.800 0.046 0.000 1.057 602 D HN 0.427 nan 8.370 nan 0.000 0.491 603 L N 3.209 124.477 121.223 0.075 0.000 2.012 603 L HA -0.249 4.085 4.340 -0.010 0.000 0.210 603 L C 2.123 179.030 176.870 0.062 0.000 1.073 603 L CA 1.130 56.000 54.840 0.051 0.000 0.748 603 L CB -0.573 41.508 42.059 0.037 0.000 0.891 603 L HN 0.589 nan 8.230 nan 0.000 0.431 604 H N 1.529 120.595 119.070 -0.006 0.000 2.289 604 H HA -0.195 4.355 4.556 -0.011 0.000 0.294 604 H C 1.566 176.887 175.328 -0.011 0.000 1.095 604 H CA 2.263 58.305 56.048 -0.010 0.000 1.256 604 H CB -0.067 29.692 29.762 -0.006 0.000 1.359 604 H HN 0.485 nan 8.280 nan 0.000 0.487 605 N N -0.217 118.424 118.700 -0.098 0.000 2.234 605 N HA 0.026 4.760 4.740 -0.010 0.000 0.227 605 N C -0.569 174.909 175.510 -0.052 0.000 1.151 605 N CA 0.188 53.144 53.050 -0.157 0.000 0.865 605 N CB 0.129 38.561 38.487 -0.092 0.000 1.066 605 N HN 0.255 nan 8.380 nan 0.000 0.515 606 Q N -0.250 119.539 119.800 -0.018 0.000 2.423 606 Q HA -0.186 4.148 4.340 -0.010 0.000 0.332 606 Q C -0.674 175.424 176.000 0.163 0.000 1.355 606 Q CA 1.406 57.216 55.803 0.011 0.000 0.947 606 Q CB -2.535 26.141 28.738 -0.104 0.000 1.189 606 Q HN 0.732 nan 8.270 nan 0.000 0.418 607 T N -3.035 111.655 114.554 0.227 0.000 2.863 607 T HA 0.650 4.994 4.350 -0.010 0.000 0.285 607 T C -0.436 174.364 174.700 0.166 0.000 1.009 607 T CA -1.280 60.950 62.100 0.216 0.000 0.989 607 T CB 1.563 70.471 68.868 0.066 0.000 1.004 607 T HN 0.224 nan 8.240 nan 0.000 0.455 608 L N 4.767 125.920 121.223 -0.117 0.000 2.369 608 L HA 0.398 4.732 4.340 -0.010 0.000 0.279 608 L C 1.171 177.825 176.870 -0.360 0.000 1.108 608 L CA 0.125 54.593 54.840 -0.619 0.000 0.852 608 L CB 0.717 42.242 42.059 -0.891 0.000 1.169 608 L HN 0.747 nan 8.230 nan 0.000 0.452 609 V N 2.079 121.787 119.914 -0.342 0.000 3.471 609 V HA 0.415 4.529 4.120 -0.010 0.000 0.258 609 V C 0.814 176.729 176.094 -0.298 0.000 1.192 609 V CA 0.031 62.183 62.300 -0.247 0.000 1.116 609 V CB -0.463 31.264 31.823 -0.161 0.000 0.792 609 V HN 0.813 nan 8.190 nan 0.000 0.459 610 R N 0.124 120.373 120.500 -0.419 0.000 2.663 610 R HA 0.494 4.828 4.340 -0.010 0.000 0.267 610 R C -1.703 174.243 176.300 -0.591 0.000 1.038 610 R CA -0.447 55.356 56.100 -0.495 0.000 0.886 610 R CB 1.937 31.887 30.300 -0.584 0.000 1.249 610 R HN 0.432 nan 8.270 nan 0.000 0.463 611 Q N 3.516 122.981 119.800 -0.558 0.000 2.304 611 Q HA 0.349 4.683 4.340 -0.010 0.000 0.270 611 Q C -1.672 174.027 176.000 -0.502 0.000 1.035 611 Q CA -0.613 54.899 55.803 -0.485 0.000 0.781 611 Q CB 1.187 29.737 28.738 -0.313 0.000 1.261 611 Q HN 0.420 nan 8.270 nan 0.000 0.444 612 F N 2.946 122.693 119.950 -0.339 0.000 2.390 612 F HA 0.319 4.839 4.527 -0.011 0.000 0.361 612 F C 0.249 175.812 175.800 -0.395 0.000 1.124 612 F CA -0.207 57.470 58.000 -0.538 0.000 1.149 612 F CB 1.200 39.439 39.000 -1.268 0.000 1.160 612 F HN 0.406 nan 8.300 nan 0.000 0.501 613 Q N 1.502 121.338 119.800 0.060 0.000 2.274 613 Q HA 0.701 5.035 4.340 -0.010 0.000 0.260 613 Q C 0.588 176.783 176.000 0.325 0.000 0.974 613 Q CA -0.340 55.545 55.803 0.137 0.000 0.876 613 Q CB 2.364 31.155 28.738 0.088 0.000 1.297 613 Q HN 0.932 nan 8.270 nan 0.000 0.446 614 G N 0.584 109.566 108.800 0.303 0.000 4.197 614 G HA2 -0.104 3.851 3.960 -0.010 0.000 0.197 614 G HA3 -0.104 3.851 3.960 -0.010 0.000 0.197 614 G C -0.256 174.731 174.900 0.145 0.000 1.033 614 G CA -0.554 44.700 45.100 0.258 0.000 0.876 614 G HN 0.601 nan 8.290 nan 0.000 0.314 615 H N 2.165 121.417 119.070 0.302 0.000 3.034 615 H HA 0.213 4.763 4.556 -0.009 0.000 0.324 615 H C 1.501 176.922 175.328 0.156 0.000 1.015 615 H CA 1.419 57.597 56.048 0.217 0.000 1.429 615 H CB 1.364 31.266 29.762 0.234 0.000 1.429 615 H HN 0.406 nan 8.280 nan 0.000 0.585 616 T N -0.707 113.994 114.554 0.244 0.000 3.122 616 T HA 0.090 4.434 4.350 -0.010 0.000 0.250 616 T C 0.334 175.132 174.700 0.162 0.000 1.067 616 T CA -0.236 61.964 62.100 0.166 0.000 0.966 616 T CB 0.386 69.325 68.868 0.119 0.000 1.002 616 T HN 0.481 nan 8.240 nan 0.000 0.542 617 D N -0.395 120.124 120.400 0.199 0.000 2.692 617 D HA 0.458 5.092 4.640 -0.010 0.000 0.303 617 D C -0.106 176.305 176.300 0.185 0.000 1.278 617 D CA -0.359 53.743 54.000 0.170 0.000 0.852 617 D CB 1.227 42.120 40.800 0.154 0.000 1.375 617 D HN 0.163 nan 8.370 nan 0.000 0.453 618 G N -0.195 108.724 108.800 0.198 0.000 2.391 618 G HA2 0.442 4.396 3.960 -0.010 0.000 0.234 618 G HA3 0.442 4.396 3.960 -0.010 0.000 0.234 618 G C -0.113 174.888 174.900 0.167 0.000 1.284 618 G CA 0.433 45.683 45.100 0.250 0.000 0.873 618 G HN 0.472 nan 8.290 nan 0.000 0.549 619 A N 1.803 124.699 122.820 0.126 0.000 2.309 619 A HA 0.536 4.850 4.320 -0.010 0.000 0.290 619 A C 1.349 179.036 177.584 0.171 0.000 1.206 619 A CA 0.210 52.242 52.037 -0.009 0.000 0.850 619 A CB 0.725 19.727 19.000 0.003 0.000 1.118 619 A HN 1.368 nan 8.150 nan 0.000 0.523 620 S N 0.632 116.394 115.700 0.104 0.000 2.492 620 S HA 0.214 4.678 4.470 -0.010 0.000 0.218 620 S C 0.646 175.314 174.600 0.114 0.000 1.016 620 S CA 0.540 58.814 58.200 0.124 0.000 0.916 620 S CB -1.070 62.185 63.200 0.092 0.000 0.791 620 S HN 1.688 nan 8.310 nan 0.000 0.513 621 C N -0.788 118.578 119.300 0.110 0.000 3.306 621 C HA 0.879 5.333 4.460 -0.010 0.000 0.335 621 C C -1.207 173.866 174.990 0.138 0.000 1.382 621 C CA -1.326 57.761 59.018 0.116 0.000 1.254 621 C CB 0.536 28.336 27.740 0.100 0.000 1.555 621 C HN 0.566 nan 8.230 nan 0.000 0.463 622 I N 0.834 121.489 120.570 0.141 0.000 2.771 622 I HA 0.646 4.810 4.170 -0.010 0.000 0.291 622 I C -2.174 174.023 176.117 0.134 0.000 1.527 622 I CA 0.327 61.718 61.300 0.151 0.000 1.024 622 I CB 1.991 40.069 38.000 0.130 0.000 1.388 622 I HN 1.027 nan 8.210 nan 0.000 0.447 623 D N 5.088 125.576 120.400 0.147 0.000 2.643 623 D HA 0.611 5.246 4.640 -0.010 0.000 0.283 623 D C -1.543 174.790 176.300 0.055 0.000 1.242 623 D CA -0.185 53.878 54.000 0.105 0.000 0.863 623 D CB 2.486 43.368 40.800 0.137 0.000 1.382 623 D HN 0.413 nan 8.370 nan 0.000 0.444 624 I N 0.967 121.523 120.570 -0.023 0.000 2.569 624 I HA 0.312 4.476 4.170 -0.010 0.000 0.296 624 I C 0.713 176.650 176.117 -0.300 0.000 1.028 624 I CA -0.873 60.353 61.300 -0.123 0.000 1.082 624 I CB 1.943 39.873 38.000 -0.116 0.000 1.264 624 I HN 0.362 nan 8.210 nan 0.000 0.429 625 S N 3.474 118.872 115.700 -0.503 0.000 2.572 625 S HA -0.034 4.430 4.470 -0.010 0.000 0.267 625 S C 1.178 175.460 174.600 -0.530 0.000 1.361 625 S CA -0.224 57.294 58.200 -1.137 0.000 1.009 625 S CB 0.427 63.203 63.200 -0.706 0.000 0.888 625 S HN 0.822 nan 8.310 nan 0.000 0.553 626 N N 1.615 120.094 118.700 -0.369 0.000 2.289 626 N HA -0.211 4.523 4.740 -0.010 0.000 0.184 626 N C 0.793 176.273 175.510 -0.051 0.000 1.016 626 N CA 1.686 54.692 53.050 -0.073 0.000 0.872 626 N CB -0.943 37.573 38.487 0.049 0.000 0.973 626 N HN 0.869 nan 8.380 nan 0.000 0.433 627 D N -1.391 118.972 120.400 -0.062 0.000 2.349 627 D HA 0.121 4.755 4.640 -0.010 0.000 0.215 627 D C 1.282 177.570 176.300 -0.020 0.000 1.016 627 D CA 0.705 54.692 54.000 -0.022 0.000 0.870 627 D CB -0.503 40.295 40.800 -0.003 0.000 0.917 627 D HN 0.404 nan 8.370 nan 0.000 0.524 628 G N -0.123 108.648 108.800 -0.049 0.000 2.159 628 G HA2 -0.324 3.630 3.960 -0.010 0.000 0.256 628 G HA3 -0.324 3.630 3.960 -0.010 0.000 0.256 628 G C 1.030 175.933 174.900 0.005 0.000 0.977 628 G CA 1.015 46.106 45.100 -0.014 0.000 0.652 628 G HN 0.667 nan 8.290 nan 0.000 0.531 629 T N -3.423 111.123 114.554 -0.013 0.000 3.001 629 T HA 0.484 4.828 4.350 -0.010 0.000 0.251 629 T C 0.707 175.400 174.700 -0.011 0.000 1.040 629 T CA 0.620 62.726 62.100 0.010 0.000 0.985 629 T CB 0.728 69.605 68.868 0.014 0.000 1.011 629 T HN 0.240 nan 8.240 nan 0.000 0.509 630 K N 0.948 121.316 120.400 -0.052 0.000 2.371 630 K HA 0.665 4.979 4.320 -0.010 0.000 0.251 630 K C -1.523 175.001 176.600 -0.127 0.000 0.934 630 K CA -0.818 55.413 56.287 -0.093 0.000 0.798 630 K CB 2.805 35.296 32.500 -0.015 0.000 1.204 630 K HN 0.147 nan 8.250 nan 0.000 0.427 631 L N 1.410 122.501 121.223 -0.220 0.000 2.334 631 L HA 0.590 4.924 4.340 -0.010 0.000 0.276 631 L C -1.713 175.054 176.870 -0.172 0.000 1.014 631 L CA -0.255 54.470 54.840 -0.191 0.000 0.815 631 L CB 1.158 43.030 42.059 -0.312 0.000 1.268 631 L HN 0.543 nan 8.230 nan 0.000 0.428 632 W N 2.979 124.296 121.300 0.028 0.000 2.683 632 W HA 0.685 5.339 4.660 -0.011 0.000 0.329 632 W C -0.642 175.991 176.519 0.189 0.000 1.037 632 W CA -0.338 57.081 57.345 0.123 0.000 1.232 632 W CB 2.319 31.855 29.460 0.127 0.000 1.390 632 W HN 0.612 nan 8.180 nan 0.000 0.465 633 T N 0.112 114.951 114.554 0.474 0.000 2.900 633 T HA 0.871 5.216 4.350 -0.010 0.000 0.295 633 T C -0.333 174.625 174.700 0.429 0.000 1.044 633 T CA -0.815 61.563 62.100 0.462 0.000 0.995 633 T CB 1.862 71.097 68.868 0.611 0.000 1.072 633 T HN 0.595 nan 8.240 nan 0.000 0.473 634 G N -0.372 108.565 108.800 0.227 0.000 2.453 634 G HA2 0.786 4.741 3.960 -0.010 0.000 0.323 634 G HA3 0.786 4.741 3.960 -0.010 0.000 0.323 634 G C -0.418 174.433 174.900 -0.083 0.000 1.198 634 G CA -0.743 44.448 45.100 0.152 0.000 0.959 634 G HN 1.093 nan 8.290 nan 0.000 0.482 635 G N -0.839 107.936 108.800 -0.042 0.000 2.694 635 G HA2 0.464 4.418 3.960 -0.010 0.000 0.290 635 G HA3 0.464 4.418 3.960 -0.010 0.000 0.290 635 G C 0.311 175.268 174.900 0.095 0.000 1.386 635 G CA -0.819 44.211 45.100 -0.116 0.000 0.872 635 G HN 0.580 nan 8.290 nan 0.000 0.475 636 L N 0.389 121.684 121.223 0.121 0.000 2.627 636 L HA 0.140 4.474 4.340 -0.010 0.000 0.233 636 L C 1.241 178.203 176.870 0.153 0.000 1.144 636 L CA 0.336 55.271 54.840 0.159 0.000 0.892 636 L CB -0.050 42.105 42.059 0.161 0.000 1.039 636 L HN 0.637 nan 8.230 nan 0.000 0.442 637 D N -2.074 118.437 120.400 0.184 0.000 2.358 637 D HA -0.045 4.589 4.640 -0.010 0.000 0.224 637 D C 0.182 176.593 176.300 0.185 0.000 1.123 637 D CA -0.330 53.781 54.000 0.185 0.000 0.833 637 D CB -0.201 40.731 40.800 0.222 0.000 0.946 637 D HN 0.048 nan 8.370 nan 0.000 0.505 638 N N -0.302 118.507 118.700 0.182 0.000 2.776 638 N HA -0.150 4.584 4.740 -0.010 0.000 0.250 638 N C -0.678 175.022 175.510 0.318 0.000 1.112 638 N CA 1.467 54.639 53.050 0.203 0.000 0.733 638 N CB -2.171 36.415 38.487 0.166 0.000 1.097 638 N HN 0.662 nan 8.380 nan 0.000 0.558 639 T N -4.013 110.745 114.554 0.341 0.000 2.908 639 T HA 0.768 5.112 4.350 -0.010 0.000 0.290 639 T C -0.158 174.828 174.700 0.476 0.000 1.034 639 T CA -0.783 61.550 62.100 0.388 0.000 1.010 639 T CB 2.708 71.724 68.868 0.246 0.000 1.068 639 T HN -0.107 nan 8.240 nan 0.000 0.481 640 V N 2.203 122.421 119.914 0.505 0.000 2.495 640 V HA 0.614 4.729 4.120 -0.010 0.000 0.298 640 V C -0.115 176.167 176.094 0.313 0.000 1.031 640 V CA -0.884 61.700 62.300 0.473 0.000 0.871 640 V CB 1.591 33.732 31.823 0.530 0.000 0.988 640 V HN 0.865 nan 8.190 nan 0.000 0.432 641 R N 2.502 123.090 120.500 0.147 0.000 2.670 641 R HA 0.684 5.018 4.340 -0.010 0.000 0.289 641 R C -0.444 175.417 176.300 -0.732 0.000 0.965 641 R CA -0.434 55.430 56.100 -0.393 0.000 0.899 641 R CB 2.181 32.054 30.300 -0.711 0.000 1.173 641 R HN 0.820 nan 8.270 nan 0.000 0.456 642 S N 0.942 115.941 115.700 -1.168 0.000 2.549 642 S HA 0.636 5.100 4.470 -0.010 0.000 0.297 642 S C -1.061 172.789 174.600 -1.251 0.000 1.115 642 S CA -0.808 56.485 58.200 -1.512 0.000 1.059 642 S CB 0.986 62.975 63.200 -2.017 0.000 1.046 642 S HN 0.526 nan 8.310 nan 0.000 0.506 643 W N 0.353 121.220 121.300 -0.722 0.000 2.915 643 W HA 0.429 5.082 4.660 -0.011 0.000 0.337 643 W C -0.673 175.551 176.519 -0.491 0.000 1.102 643 W CA -0.625 56.324 57.345 -0.660 0.000 1.224 643 W CB 1.345 30.147 29.460 -1.096 0.000 1.416 643 W HN 0.629 nan 8.180 nan 0.000 0.503 644 D N 2.862 123.208 120.400 -0.091 0.000 2.347 644 D HA 0.165 4.799 4.640 -0.010 0.000 0.235 644 D C 0.810 177.163 176.300 0.089 0.000 1.149 644 D CA 0.022 54.010 54.000 -0.021 0.000 0.850 644 D CB 1.286 42.088 40.800 0.004 0.000 1.061 644 D HN 0.477 nan 8.370 nan 0.000 0.487 645 L N 3.622 124.901 121.223 0.094 0.000 2.201 645 L HA -0.123 4.211 4.340 -0.010 0.000 0.212 645 L C 2.430 179.422 176.870 0.202 0.000 1.105 645 L CA 0.569 55.543 54.840 0.224 0.000 0.775 645 L CB -0.113 42.064 42.059 0.198 0.000 0.913 645 L HN 0.270 nan 8.230 nan 0.000 0.440 646 R N 0.374 120.949 120.500 0.126 0.000 2.055 646 R HA -0.056 4.278 4.340 -0.010 0.000 0.226 646 R C 1.950 178.307 176.300 0.094 0.000 1.135 646 R CA 1.142 57.298 56.100 0.094 0.000 0.959 646 R CB -0.492 29.845 30.300 0.061 0.000 0.854 646 R HN 0.406 nan 8.270 nan 0.000 0.431 647 E N -0.536 119.721 120.200 0.094 0.000 2.371 647 E HA 0.058 4.402 4.350 -0.010 0.000 0.194 647 E C 0.703 177.381 176.600 0.131 0.000 1.012 647 E CA 0.507 56.957 56.400 0.085 0.000 0.860 647 E CB 0.182 29.917 29.700 0.058 0.000 0.811 647 E HN 0.565 nan 8.360 nan 0.000 0.502 648 G N 2.284 111.222 108.800 0.229 0.000 2.162 648 G HA2 -0.350 3.604 3.960 -0.010 0.000 0.260 648 G HA3 -0.350 3.604 3.960 -0.010 0.000 0.260 648 G C 0.252 175.435 174.900 0.472 0.000 0.976 648 G CA 0.681 46.018 45.100 0.394 0.000 0.655 648 G HN 0.348 nan 8.290 nan 0.000 0.533 649 R N -0.338 120.332 120.500 0.283 0.000 2.720 649 R HA 0.712 5.046 4.340 -0.010 0.000 0.272 649 R C 0.058 176.441 176.300 0.138 0.000 0.991 649 R CA -0.813 55.419 56.100 0.219 0.000 1.010 649 R CB 0.987 31.341 30.300 0.090 0.000 1.141 649 R HN 0.239 nan 8.270 nan 0.000 0.494 650 Q N 1.507 121.336 119.800 0.047 0.000 2.332 650 Q HA 0.101 4.435 4.340 -0.010 0.000 0.263 650 Q C -0.189 175.609 176.000 -0.337 0.000 0.979 650 Q CA -0.142 55.420 55.803 -0.401 0.000 0.885 650 Q CB 1.058 29.403 28.738 -0.656 0.000 1.218 650 Q HN 0.812 nan 8.270 nan 0.000 0.405 651 L N 1.876 122.829 121.223 -0.450 0.000 2.453 651 L HA 0.207 4.541 4.340 -0.010 0.000 0.190 651 L C 0.548 177.223 176.870 -0.326 0.000 1.093 651 L CA 0.300 54.946 54.840 -0.323 0.000 0.834 651 L CB 0.298 42.177 42.059 -0.299 0.000 1.090 651 L HN 0.624 nan 8.230 nan 0.000 0.489 652 Q N -0.143 119.400 119.800 -0.429 0.000 2.399 652 Q HA 0.480 4.814 4.340 -0.010 0.000 0.276 652 Q C -1.204 174.584 176.000 -0.353 0.000 1.098 652 Q CA -0.425 55.185 55.803 -0.322 0.000 0.827 652 Q CB 2.892 31.535 28.738 -0.158 0.000 1.386 652 Q HN 0.010 nan 8.270 nan 0.000 0.443 653 Q N 1.221 120.848 119.800 -0.289 0.000 2.263 653 Q HA 0.326 4.660 4.340 -0.010 0.000 0.266 653 Q C -1.825 174.019 176.000 -0.261 0.000 1.002 653 Q CA -0.490 55.189 55.803 -0.207 0.000 0.790 653 Q CB 1.295 29.900 28.738 -0.222 0.000 1.272 653 Q HN 0.654 nan 8.270 nan 0.000 0.435 654 H N 1.611 120.662 119.070 -0.032 0.000 2.481 654 H HA 0.371 4.922 4.556 -0.009 0.000 0.333 654 H C -1.138 174.081 175.328 -0.182 0.000 1.066 654 H CA -0.440 55.524 56.048 -0.140 0.000 1.209 654 H CB 1.294 31.022 29.762 -0.058 0.000 1.445 654 H HN 0.430 nan 8.280 nan 0.000 0.488 655 D N 3.536 123.782 120.400 -0.256 0.000 2.193 655 D HA 0.252 4.886 4.640 -0.010 0.000 0.244 655 D C -0.349 175.742 176.300 -0.349 0.000 1.064 655 D CA -0.067 53.840 54.000 -0.154 0.000 0.845 655 D CB 1.400 42.135 40.800 -0.109 0.000 1.148 655 D HN 0.271 nan 8.370 nan 0.000 0.464 656 F N -0.541 119.440 119.950 0.052 0.000 2.618 656 F HA 0.216 4.738 4.527 -0.008 0.000 0.332 656 F C 1.824 177.633 175.800 0.015 0.000 1.061 656 F CA -0.855 57.164 58.000 0.032 0.000 0.974 656 F CB 1.466 40.480 39.000 0.023 0.000 1.310 656 F HN 0.147 nan 8.300 nan 0.000 0.491 657 T N -3.233 111.452 114.554 0.217 0.000 3.129 657 T HA 0.194 4.538 4.350 -0.010 0.000 0.251 657 T C 0.315 175.064 174.700 0.080 0.000 1.117 657 T CA 0.483 62.650 62.100 0.110 0.000 1.034 657 T CB -0.408 68.506 68.868 0.077 0.000 0.968 657 T HN 0.508 nan 8.240 nan 0.000 0.526 658 S N -0.149 115.600 115.700 0.081 0.000 2.697 658 S HA 0.512 4.976 4.470 -0.010 0.000 0.289 658 S C -0.965 173.607 174.600 -0.047 0.000 1.149 658 S CA -1.147 57.045 58.200 -0.014 0.000 0.850 658 S CB 1.486 64.632 63.200 -0.091 0.000 1.151 658 S HN 0.315 nan 8.310 nan 0.000 0.491 659 Q N 0.075 119.797 119.800 -0.130 0.000 2.392 659 Q HA 0.302 4.636 4.340 -0.010 0.000 0.262 659 Q C -0.865 174.939 176.000 -0.327 0.000 1.003 659 Q CA -0.126 55.591 55.803 -0.144 0.000 0.888 659 Q CB 0.255 28.940 28.738 -0.088 0.000 1.260 659 Q HN 0.506 nan 8.270 nan 0.000 0.435 660 I N 2.075 122.561 120.570 -0.138 0.000 2.331 660 I HA 0.056 4.220 4.170 -0.010 0.000 0.292 660 I C 0.078 176.254 176.117 0.098 0.000 0.998 660 I CA 0.012 61.223 61.300 -0.148 0.000 1.267 660 I CB 0.588 38.554 38.000 -0.057 0.000 1.386 660 I HN 0.607 nan 8.210 nan 0.000 0.476 661 F N 2.221 122.116 119.950 -0.091 0.000 2.622 661 F HA 0.228 4.749 4.527 -0.010 0.000 0.288 661 F C 0.959 176.722 175.800 -0.062 0.000 1.120 661 F CA -0.185 57.768 58.000 -0.079 0.000 1.423 661 F CB -0.338 38.607 39.000 -0.091 0.000 1.127 661 F HN 0.458 nan 8.300 nan 0.000 0.588 662 S N 0.489 116.254 115.700 0.108 0.000 2.570 662 S HA 0.793 5.257 4.470 -0.010 0.000 0.270 662 S C -1.203 173.400 174.600 0.005 0.000 1.149 662 S CA -0.800 57.431 58.200 0.052 0.000 0.837 662 S CB 2.712 65.933 63.200 0.035 0.000 1.124 662 S HN 0.104 nan 8.310 nan 0.000 0.465 663 L N -2.322 118.915 121.223 0.022 0.000 2.671 663 L HA 1.078 5.412 4.340 -0.010 0.000 0.259 663 L C -0.554 176.334 176.870 0.031 0.000 1.021 663 L CA -0.391 54.451 54.840 0.003 0.000 0.871 663 L CB 1.215 43.300 42.059 0.044 0.000 1.472 663 L HN 1.281 nan 8.230 nan 0.000 0.410 664 G N -0.301 108.513 108.800 0.024 0.000 2.768 664 G HA2 0.469 4.423 3.960 -0.010 0.000 0.297 664 G HA3 0.469 4.423 3.960 -0.010 0.000 0.297 664 G C -2.593 172.375 174.900 0.112 0.000 1.430 664 G CA -0.546 44.627 45.100 0.122 0.000 1.030 664 G HN 0.822 nan 8.290 nan 0.000 0.553 665 Y N 1.723 121.954 120.300 -0.116 0.000 2.335 665 Y HA 0.443 4.986 4.550 -0.012 0.000 0.339 665 Y C 0.983 176.487 175.900 -0.661 0.000 0.987 665 Y CA -0.652 57.239 58.100 -0.348 0.000 1.140 665 Y CB 1.119 39.412 38.460 -0.277 0.000 1.173 665 Y HN 0.708 nan 8.280 nan 0.000 0.486 666 C N 10.018 128.612 119.300 -1.178 0.000 2.592 666 C HA 0.096 4.550 4.460 -0.010 0.000 0.408 666 C C -1.103 173.569 174.990 -0.530 0.000 1.436 666 C CA -1.444 56.697 59.018 -1.461 0.000 1.595 666 C CB -0.100 26.980 27.740 -1.100 0.000 2.487 666 C HN 0.797 nan 8.230 nan 0.000 0.610 667 P HA -0.061 nan 4.420 nan 0.000 0.225 667 P C 1.255 178.517 177.300 -0.063 0.000 1.148 667 P CA 1.788 64.803 63.100 -0.140 0.000 0.779 667 P CB -0.132 31.498 31.700 -0.118 0.000 0.780 668 T N -4.961 109.540 114.554 -0.088 0.000 3.086 668 T HA 0.489 4.833 4.350 -0.010 0.000 0.250 668 T C 0.958 175.651 174.700 -0.011 0.000 1.074 668 T CA 0.099 62.188 62.100 -0.018 0.000 0.988 668 T CB -0.494 68.380 68.868 0.009 0.000 0.988 668 T HN 0.299 nan 8.240 nan 0.000 0.530 669 G N 1.235 110.009 108.800 -0.044 0.000 2.728 669 G HA2 -0.088 3.866 3.960 -0.010 0.000 0.294 669 G HA3 -0.088 3.866 3.960 -0.010 0.000 0.294 669 G C 0.047 174.818 174.900 -0.215 0.000 1.342 669 G CA 0.118 45.197 45.100 -0.035 0.000 0.866 669 G HN 0.311 nan 8.290 nan 0.000 0.534 670 E N -2.666 117.340 120.200 -0.324 0.000 4.756 670 E HA -0.227 4.117 4.350 -0.010 0.000 0.242 670 E C 0.064 176.095 176.600 -0.948 0.000 0.834 670 E CA 2.232 58.265 56.400 -0.611 0.000 2.024 670 E CB -1.023 28.237 29.700 -0.734 0.000 1.768 670 E HN 0.750 nan 8.360 nan 0.000 0.481 671 W N 0.729 121.719 121.300 -0.516 0.000 2.785 671 W HA 0.652 5.305 4.660 -0.011 0.000 0.333 671 W C -0.716 175.325 176.519 -0.796 0.000 1.062 671 W CA -0.805 56.231 57.345 -0.516 0.000 1.233 671 W CB 1.155 30.402 29.460 -0.354 0.000 1.413 671 W HN 0.041 nan 8.180 nan 0.000 0.489 672 L N 3.388 124.367 121.223 -0.406 0.000 2.319 672 L HA 0.830 5.164 4.340 -0.010 0.000 0.281 672 L C -0.136 176.587 176.870 -0.245 0.000 1.005 672 L CA -0.496 54.054 54.840 -0.483 0.000 0.828 672 L CB 0.989 42.625 42.059 -0.705 0.000 1.227 672 L HN 0.519 nan 8.230 nan 0.000 0.415 673 A N 4.862 127.554 122.820 -0.213 0.000 2.331 673 A HA 0.744 5.058 4.320 -0.010 0.000 0.283 673 A C -0.954 176.483 177.584 -0.246 0.000 1.142 673 A CA -0.401 51.425 52.037 -0.352 0.000 0.812 673 A CB 0.834 19.326 19.000 -0.847 0.000 1.074 673 A HN 0.541 nan 8.150 nan 0.000 0.497 674 V N 1.952 121.720 119.914 -0.243 0.000 2.569 674 V HA 0.621 4.735 4.120 -0.010 0.000 0.301 674 V C 0.544 176.491 176.094 -0.246 0.000 1.044 674 V CA -0.211 61.948 62.300 -0.235 0.000 0.874 674 V CB 1.834 33.463 31.823 -0.323 0.000 1.002 674 V HN 1.204 nan 8.190 nan 0.000 0.424 675 G N 3.618 112.304 108.800 -0.189 0.000 2.343 675 G HA2 0.678 4.632 3.960 -0.010 0.000 0.319 675 G HA3 0.678 4.632 3.960 -0.010 0.000 0.319 675 G C -0.965 173.800 174.900 -0.224 0.000 1.126 675 G CA -0.531 44.469 45.100 -0.167 0.000 0.889 675 G HN 0.511 nan 8.290 nan 0.000 0.457 676 M N 1.361 120.801 119.600 -0.267 0.000 2.436 676 M HA 0.313 4.787 4.480 -0.010 0.000 0.331 676 M C 1.378 177.408 176.300 -0.450 0.000 1.135 676 M CA -0.802 54.276 55.300 -0.370 0.000 0.987 676 M CB 2.091 34.524 32.600 -0.278 0.000 1.687 676 M HN 0.639 nan 8.290 nan 0.000 0.445 677 E N 0.884 120.607 120.200 -0.795 0.000 2.187 677 E HA -0.189 4.155 4.350 -0.010 0.000 0.199 677 E C 1.221 177.663 176.600 -0.263 0.000 1.004 677 E CA 2.029 57.992 56.400 -0.728 0.000 0.813 677 E CB 0.148 29.355 29.700 -0.822 0.000 0.736 677 E HN 0.794 nan 8.360 nan 0.000 0.468 678 S N -0.662 114.920 115.700 -0.197 0.000 2.555 678 S HA -0.049 4.415 4.470 -0.010 0.000 0.230 678 S C 1.283 175.874 174.600 -0.015 0.000 0.978 678 S CA 1.324 59.481 58.200 -0.072 0.000 0.934 678 S CB -0.239 62.936 63.200 -0.042 0.000 0.766 678 S HN 0.433 nan 8.310 nan 0.000 0.533 679 S N -1.361 114.315 115.700 -0.039 0.000 1.830 679 S HA -0.184 4.280 4.470 -0.010 0.000 0.248 679 S C -0.220 174.412 174.600 0.053 0.000 1.098 679 S CA 0.294 58.517 58.200 0.038 0.000 1.269 679 S CB -2.684 60.587 63.200 0.119 0.000 1.554 679 S HN 0.540 nan 8.310 nan 0.000 0.560 680 N N 1.884 120.571 118.700 -0.021 0.000 2.479 680 N HA 0.529 5.263 4.740 -0.010 0.000 0.257 680 N C -0.418 175.010 175.510 -0.136 0.000 1.232 680 N CA 0.367 53.349 53.050 -0.114 0.000 0.920 680 N CB 1.094 39.493 38.487 -0.147 0.000 1.105 680 N HN 0.456 nan 8.380 nan 0.000 0.444 681 V N 1.890 121.698 119.914 -0.177 0.000 2.394 681 V HA 0.282 4.396 4.120 -0.010 0.000 0.282 681 V C 0.120 176.081 176.094 -0.221 0.000 1.031 681 V CA -0.606 61.561 62.300 -0.222 0.000 0.881 681 V CB 1.125 32.757 31.823 -0.318 0.000 0.982 681 V HN 0.549 nan 8.190 nan 0.000 0.451 682 E N 3.568 123.656 120.200 -0.187 0.000 2.199 682 E HA 0.559 4.903 4.350 -0.010 0.000 0.269 682 E C -1.441 175.110 176.600 -0.082 0.000 0.899 682 E CA -0.748 55.601 56.400 -0.086 0.000 0.772 682 E CB 2.812 32.511 29.700 -0.001 0.000 1.155 682 E HN 0.393 nan 8.360 nan 0.000 0.408 683 V N 4.320 124.245 119.914 0.019 0.000 2.293 683 V HA 0.239 4.353 4.120 -0.010 0.000 0.275 683 V C 0.033 176.255 176.094 0.212 0.000 1.021 683 V CA -0.633 61.693 62.300 0.043 0.000 0.815 683 V CB 0.424 32.257 31.823 0.017 0.000 1.025 683 V HN 0.515 nan 8.190 nan 0.000 0.448 684 L N 3.883 125.178 121.223 0.119 0.000 2.349 684 L HA 0.431 4.765 4.340 -0.010 0.000 0.275 684 L C 0.424 177.397 176.870 0.173 0.000 1.115 684 L CA -0.386 54.522 54.840 0.113 0.000 0.820 684 L CB 0.494 42.504 42.059 -0.081 0.000 1.135 684 L HN 0.631 nan 8.230 nan 0.000 0.445 685 H N 2.330 121.424 119.070 0.040 0.000 2.864 685 H HA 0.229 4.779 4.556 -0.009 0.000 0.281 685 H C -0.529 174.602 175.328 -0.328 0.000 1.093 685 H CA -0.866 54.964 56.048 -0.364 0.000 1.453 685 H CB 0.963 30.539 29.762 -0.310 0.000 1.462 685 H HN 0.325 nan 8.280 nan 0.000 0.480 686 V N 6.446 126.225 119.914 -0.225 0.000 2.485 686 V HA -0.164 3.950 4.120 -0.010 0.000 0.287 686 V C 0.488 176.526 176.094 -0.093 0.000 1.022 686 V CA 0.140 62.325 62.300 -0.191 0.000 1.067 686 V CB 0.305 31.958 31.823 -0.283 0.000 0.967 686 V HN 1.079 nan 8.190 nan 0.000 0.479 687 N N 2.571 121.289 118.700 0.030 0.000 2.741 687 N HA -0.163 4.571 4.740 -0.010 0.000 0.251 687 N C -0.172 175.267 175.510 -0.120 0.000 1.112 687 N CA 1.111 54.159 53.050 -0.002 0.000 0.750 687 N CB -0.719 37.766 38.487 -0.004 0.000 1.119 687 N HN 0.625 nan 8.380 nan 0.000 0.561 688 K N -0.582 119.710 120.400 -0.181 0.000 2.400 688 K HA 0.501 4.815 4.320 -0.010 0.000 0.246 688 K C -1.504 175.037 176.600 -0.099 0.000 0.995 688 K CA -1.482 54.648 56.287 -0.261 0.000 0.840 688 K CB 1.216 33.292 32.500 -0.708 0.000 1.293 688 K HN -0.196 nan 8.250 nan 0.000 0.445 689 P HA -0.048 nan 4.420 nan 0.000 0.231 689 P C -0.274 177.023 177.300 -0.006 0.000 1.168 689 P CA 0.718 63.800 63.100 -0.030 0.000 0.779 689 P CB 0.318 31.995 31.700 -0.038 0.000 0.844 690 D N 0.943 121.364 120.400 0.035 0.000 2.326 690 D HA 0.357 4.991 4.640 -0.010 0.000 0.251 690 D C -0.017 176.334 176.300 0.085 0.000 1.023 690 D CA -0.427 53.586 54.000 0.022 0.000 0.966 690 D CB 2.065 42.931 40.800 0.109 0.000 1.156 690 D HN 0.176 nan 8.370 nan 0.000 0.494 691 K N -1.312 119.050 120.400 -0.063 0.000 2.578 691 K HA 0.428 4.742 4.320 -0.010 0.000 0.287 691 K C -1.773 174.721 176.600 -0.175 0.000 1.010 691 K CA -0.927 55.375 56.287 0.024 0.000 0.889 691 K CB 0.892 33.449 32.500 0.095 0.000 1.514 691 K HN 0.342 nan 8.250 nan 0.000 0.424 692 Y N 0.669 121.090 120.300 0.203 0.000 2.446 692 Y HA 0.354 4.898 4.550 -0.009 0.000 0.338 692 Y C -0.352 175.604 175.900 0.093 0.000 1.055 692 Y CA -0.558 57.641 58.100 0.164 0.000 1.101 692 Y CB 2.464 40.978 38.460 0.091 0.000 1.221 692 Y HN 0.401 nan 8.280 nan 0.000 0.460 693 Q N 3.605 123.587 119.800 0.303 0.000 2.330 693 Q HA 0.660 4.994 4.340 -0.010 0.000 0.269 693 Q C -1.556 174.515 176.000 0.119 0.000 1.022 693 Q CA -0.719 55.161 55.803 0.130 0.000 0.796 693 Q CB 2.547 31.371 28.738 0.143 0.000 1.271 693 Q HN 0.561 nan 8.270 nan 0.000 0.450 694 L N 2.441 123.559 121.223 -0.174 0.000 2.362 694 L HA 0.536 4.870 4.340 -0.010 0.000 0.275 694 L C -0.885 175.914 176.870 -0.118 0.000 0.998 694 L CA -0.864 53.923 54.840 -0.087 0.000 0.820 694 L CB 1.363 43.067 42.059 -0.591 0.000 1.270 694 L HN 0.680 nan 8.230 nan 0.000 0.415 695 H N 4.471 123.795 119.070 0.425 0.000 2.541 695 H HA 0.430 4.981 4.556 -0.009 0.000 0.246 695 H C -0.025 175.516 175.328 0.355 0.000 1.341 695 H CA -0.201 56.060 56.048 0.356 0.000 1.469 695 H CB 0.962 30.922 29.762 0.331 0.000 1.472 695 H HN 0.464 nan 8.280 nan 0.000 0.503 696 L N 1.362 122.822 121.223 0.397 0.000 3.333 696 L HA 0.232 4.566 4.340 -0.010 0.000 0.299 696 L C -0.190 176.602 176.870 -0.131 0.000 1.256 696 L CA -0.018 54.860 54.840 0.063 0.000 1.037 696 L CB 0.374 42.290 42.059 -0.238 0.000 1.423 696 L HN 0.568 nan 8.230 nan 0.000 0.605 697 H N -0.040 119.128 119.070 0.163 0.000 2.569 697 H HA 0.304 4.853 4.556 -0.012 0.000 0.357 697 H C -0.261 175.125 175.328 0.097 0.000 1.153 697 H CA -0.334 55.778 56.048 0.106 0.000 1.193 697 H CB 2.066 31.894 29.762 0.110 0.000 1.602 697 H HN 0.059 nan 8.280 nan 0.000 0.523 698 E N 0.622 120.937 120.200 0.192 0.000 2.476 698 E HA 0.162 4.506 4.350 -0.010 0.000 0.196 698 E C 0.053 176.724 176.600 0.118 0.000 1.029 698 E CA -0.095 56.384 56.400 0.131 0.000 0.896 698 E CB 0.966 30.718 29.700 0.087 0.000 1.012 698 E HN 0.254 nan 8.360 nan 0.000 0.475 699 S N -1.031 114.752 115.700 0.137 0.000 2.727 699 S HA 0.258 4.723 4.470 -0.010 0.000 0.278 699 S C -0.936 173.698 174.600 0.058 0.000 1.186 699 S CA -0.942 57.311 58.200 0.089 0.000 0.836 699 S CB 0.537 63.787 63.200 0.083 0.000 1.186 699 S HN 0.230 nan 8.310 nan 0.000 0.499 700 C N 2.469 121.800 119.300 0.051 0.000 2.465 700 C HA 0.213 4.667 4.460 -0.010 0.000 0.402 700 C C 0.561 175.533 174.990 -0.030 0.000 1.448 700 C CA -0.540 58.510 59.018 0.053 0.000 1.589 700 C CB -1.324 26.573 27.740 0.262 0.000 2.535 700 C HN 0.483 nan 8.230 nan 0.000 0.600 701 V N 7.102 126.954 119.914 -0.104 0.000 2.338 701 V HA 0.028 4.142 4.120 -0.010 0.000 0.255 701 V C 1.143 177.250 176.094 0.022 0.000 1.082 701 V CA 0.316 62.498 62.300 -0.197 0.000 0.951 701 V CB -0.117 31.565 31.823 -0.236 0.000 1.102 701 V HN 0.825 nan 8.190 nan 0.000 0.489 702 L N 3.018 124.249 121.223 0.013 0.000 2.109 702 L HA 0.043 4.377 4.340 -0.010 0.000 0.207 702 L C 1.145 178.028 176.870 0.021 0.000 1.086 702 L CA 1.180 56.042 54.840 0.037 0.000 0.760 702 L CB -0.027 42.017 42.059 -0.026 0.000 0.910 702 L HN 0.835 nan 8.230 nan 0.000 0.437 703 S N -0.457 115.251 115.700 0.013 0.000 2.570 703 S HA 0.698 5.162 4.470 -0.010 0.000 0.270 703 S C -1.027 173.595 174.600 0.036 0.000 1.149 703 S CA -0.929 57.288 58.200 0.027 0.000 0.837 703 S CB 2.343 65.562 63.200 0.031 0.000 1.124 703 S HN 0.104 nan 8.310 nan 0.000 0.465 704 L N -1.005 120.240 121.223 0.037 0.000 2.622 704 L HA 1.008 5.342 4.340 -0.010 0.000 0.258 704 L C -1.387 175.493 176.870 0.017 0.000 0.996 704 L CA -0.718 54.147 54.840 0.041 0.000 0.858 704 L CB 1.698 43.772 42.059 0.026 0.000 1.449 704 L HN 0.983 nan 8.230 nan 0.000 0.411 705 K N 1.317 121.714 120.400 -0.006 0.000 2.561 705 K HA 0.635 4.949 4.320 -0.010 0.000 0.254 705 K C -1.902 174.628 176.600 -0.117 0.000 0.942 705 K CA -0.237 56.032 56.287 -0.029 0.000 0.818 705 K CB 1.178 33.676 32.500 -0.002 0.000 1.306 705 K HN 0.557 nan 8.250 nan 0.000 0.435 706 F N 2.620 122.475 119.950 -0.158 0.000 2.429 706 F HA 0.440 4.959 4.527 -0.013 0.000 0.348 706 F C 1.108 176.652 175.800 -0.427 0.000 1.109 706 F CA 0.325 58.184 58.000 -0.234 0.000 1.232 706 F CB 1.109 39.954 39.000 -0.259 0.000 1.157 706 F HN 0.665 nan 8.300 nan 0.000 0.564 707 A N 3.494 126.011 122.820 -0.505 0.000 2.555 707 A HA -0.019 4.295 4.320 -0.010 0.000 0.233 707 A C 0.548 177.980 177.584 -0.254 0.000 1.060 707 A CA -0.092 51.577 52.037 -0.613 0.000 0.759 707 A CB -0.138 18.093 19.000 -1.282 0.000 0.995 707 A HN 0.854 nan 8.150 nan 0.000 0.506 708 Y N 1.196 121.437 120.300 -0.097 0.000 2.224 708 Y HA -0.272 4.266 4.550 -0.020 0.000 0.289 708 Y C 2.733 178.624 175.900 -0.016 0.000 1.146 708 Y CA 2.258 60.345 58.100 -0.022 0.000 1.182 708 Y CB -0.711 37.756 38.460 0.013 0.000 0.983 708 Y HN 0.848 nan 8.280 nan 0.000 0.524 709 C N -1.474 117.897 119.300 0.118 0.000 2.437 709 C HA 0.330 4.784 4.460 -0.010 0.000 0.283 709 C C 2.356 177.377 174.990 0.051 0.000 1.424 709 C CA 0.216 59.289 59.018 0.092 0.000 1.782 709 C CB -1.113 26.703 27.740 0.127 0.000 1.833 709 C HN 0.791 nan 8.230 nan 0.000 0.532 710 G N 0.776 109.579 108.800 0.005 0.000 2.184 710 G HA2 -0.339 3.615 3.960 -0.010 0.000 0.264 710 G HA3 -0.339 3.615 3.960 -0.010 0.000 0.264 710 G C 0.859 175.838 174.900 0.133 0.000 0.975 710 G CA 0.798 45.913 45.100 0.024 0.000 0.642 710 G HN 0.646 nan 8.290 nan 0.000 0.536 711 K N -0.714 119.775 120.400 0.148 0.000 2.432 711 K HA 0.162 4.476 4.320 -0.010 0.000 0.196 711 K C 0.927 177.714 176.600 0.312 0.000 1.038 711 K CA 1.012 57.428 56.287 0.214 0.000 0.986 711 K CB 0.087 32.750 32.500 0.272 0.000 0.782 711 K HN 0.734 nan 8.250 nan 0.000 0.485 712 W N 0.262 121.644 121.300 0.136 0.000 3.074 712 W HA 0.456 5.104 4.660 -0.021 0.000 0.332 712 W C -1.560 175.031 176.519 0.121 0.000 1.253 712 W CA -1.589 55.776 57.345 0.034 0.000 1.180 712 W CB 0.116 29.528 29.460 -0.081 0.000 1.445 712 W HN -0.167 nan 8.180 nan 0.000 0.573 713 F N 0.590 120.453 119.950 -0.146 0.000 2.664 713 F HA 0.828 5.346 4.527 -0.014 0.000 0.317 713 F C -0.817 174.937 175.800 -0.077 0.000 1.108 713 F CA -1.547 56.195 58.000 -0.429 0.000 0.957 713 F CB 1.014 39.368 39.000 -1.077 0.000 1.365 713 F HN 0.385 nan 8.300 nan 0.000 0.475 714 V N -0.080 119.854 119.914 0.033 0.000 2.769 714 V HA 0.917 5.031 4.120 -0.010 0.000 0.312 714 V C -0.595 175.619 176.094 0.200 0.000 1.061 714 V CA -0.339 61.987 62.300 0.043 0.000 0.931 714 V CB 1.072 32.917 31.823 0.037 0.000 1.010 714 V HN 1.260 nan 8.190 nan 0.000 0.433 715 S N 1.776 117.633 115.700 0.262 0.000 2.568 715 S HA 0.900 5.364 4.470 -0.010 0.000 0.293 715 S C -0.246 174.499 174.600 0.241 0.000 1.089 715 S CA -0.060 58.320 58.200 0.300 0.000 0.945 715 S CB 1.849 65.344 63.200 0.492 0.000 1.077 715 S HN 1.863 nan 8.310 nan 0.000 0.485 716 T N -1.215 113.414 114.554 0.125 0.000 2.876 716 T HA 0.822 5.166 4.350 -0.010 0.000 0.289 716 T C 0.031 174.716 174.700 -0.026 0.000 1.014 716 T CA -0.581 61.586 62.100 0.111 0.000 0.986 716 T CB 1.225 70.136 68.868 0.072 0.000 1.021 716 T HN 1.195 nan 8.240 nan 0.000 0.458 717 G N 0.825 109.663 108.800 0.063 0.000 2.498 717 G HA2 0.470 4.424 3.960 -0.010 0.000 0.312 717 G HA3 0.470 4.424 3.960 -0.010 0.000 0.312 717 G C 0.240 175.167 174.900 0.047 0.000 1.230 717 G CA -0.988 44.088 45.100 -0.041 0.000 0.968 717 G HN 0.855 nan 8.290 nan 0.000 0.481 718 K N -0.255 120.164 120.400 0.032 0.000 2.442 718 K HA -0.096 4.218 4.320 -0.010 0.000 0.198 718 K C 1.260 177.896 176.600 0.060 0.000 1.044 718 K CA 1.486 57.797 56.287 0.040 0.000 0.948 718 K CB 0.198 32.724 32.500 0.043 0.000 0.762 718 K HN 0.585 nan 8.250 nan 0.000 0.472 719 D N -0.237 120.222 120.400 0.098 0.000 2.319 719 D HA -0.065 4.569 4.640 -0.010 0.000 0.230 719 D C -0.323 176.025 176.300 0.080 0.000 1.094 719 D CA 0.082 54.140 54.000 0.096 0.000 0.856 719 D CB -0.162 40.715 40.800 0.129 0.000 0.915 719 D HN 0.099 nan 8.370 nan 0.000 0.517 720 N N -0.973 117.774 118.700 0.078 0.000 2.948 720 N HA -0.166 4.568 4.740 -0.010 0.000 0.239 720 N C -0.613 174.938 175.510 0.069 0.000 0.954 720 N CA 0.387 53.475 53.050 0.063 0.000 0.941 720 N CB -1.714 36.797 38.487 0.041 0.000 1.101 720 N HN 0.387 nan 8.380 nan 0.000 0.579 721 L N 0.657 121.942 121.223 0.103 0.000 2.322 721 L HA 0.544 4.878 4.340 -0.010 0.000 0.279 721 L C 0.152 177.082 176.870 0.100 0.000 1.036 721 L CA -0.974 53.897 54.840 0.052 0.000 0.807 721 L CB 1.349 43.369 42.059 -0.066 0.000 1.226 721 L HN 0.064 nan 8.230 nan 0.000 0.433 722 L N 3.541 124.772 121.223 0.014 0.000 2.280 722 L HA 0.414 4.748 4.340 -0.010 0.000 0.287 722 L C -0.782 175.989 176.870 -0.165 0.000 1.023 722 L CA 0.124 54.953 54.840 -0.018 0.000 0.819 722 L CB 0.930 42.959 42.059 -0.049 0.000 1.212 722 L HN 0.503 nan 8.230 nan 0.000 0.420 723 N N 3.635 122.172 118.700 -0.272 0.000 2.399 723 N HA 0.802 5.536 4.740 -0.010 0.000 0.295 723 N C -1.050 173.932 175.510 -0.881 0.000 1.048 723 N CA -0.600 52.030 53.050 -0.701 0.000 0.886 723 N CB 1.773 39.663 38.487 -0.994 0.000 1.185 723 N HN 0.759 nan 8.380 nan 0.000 0.487 724 A N 1.868 123.939 122.820 -1.248 0.000 2.330 724 A HA 0.676 4.990 4.320 -0.010 0.000 0.327 724 A C -1.562 175.393 177.584 -1.048 0.000 1.155 724 A CA -0.499 50.826 52.037 -1.186 0.000 0.803 724 A CB 0.338 18.089 19.000 -2.082 0.000 1.208 724 A HN 0.731 nan 8.150 nan 0.000 0.477 725 W N 0.809 121.632 121.300 -0.796 0.000 2.915 725 W HA 0.643 5.296 4.660 -0.013 0.000 0.337 725 W C 0.150 176.251 176.519 -0.697 0.000 1.102 725 W CA -0.696 56.124 57.345 -0.874 0.000 1.224 725 W CB 1.597 30.184 29.460 -1.456 0.000 1.416 725 W HN 0.698 nan 8.180 nan 0.000 0.503 726 R N 1.166 121.502 120.500 -0.274 0.000 2.389 726 R HA 0.429 4.763 4.340 -0.010 0.000 0.295 726 R C -0.110 175.936 176.300 -0.422 0.000 1.075 726 R CA 0.179 56.089 56.100 -0.316 0.000 1.005 726 R CB 0.459 30.504 30.300 -0.424 0.000 0.987 726 R HN 0.407 nan 8.270 nan 0.000 0.452 727 T N 7.409 121.811 114.554 -0.253 0.000 2.856 727 T HA 0.219 4.563 4.350 -0.010 0.000 0.292 727 T C -1.657 172.592 174.700 -0.751 0.000 0.980 727 T CA -1.086 60.835 62.100 -0.298 0.000 1.091 727 T CB 1.423 70.316 68.868 0.041 0.000 0.936 727 T HN 0.571 nan 8.240 nan 0.000 0.503 728 P HA 0.057 nan 4.420 nan 0.000 0.239 728 P C 0.766 177.357 177.300 -1.182 0.000 1.188 728 P CA 0.462 62.832 63.100 -1.217 0.000 0.794 728 P CB 0.011 30.313 31.700 -2.330 0.000 0.937 729 Y N -1.523 118.146 120.300 -1.052 0.000 2.529 729 Y HA 0.529 5.075 4.550 -0.008 0.000 0.290 729 Y C 1.355 176.938 175.900 -0.528 0.000 1.177 729 Y CA -0.284 57.049 58.100 -1.279 0.000 1.305 729 Y CB -1.279 36.656 38.460 -0.876 0.000 1.047 729 Y HN -0.039 nan 8.280 nan 0.000 0.522 730 G N 0.862 109.405 108.800 -0.429 0.000 2.314 730 G HA2 -0.144 3.811 3.960 -0.010 0.000 0.292 730 G HA3 -0.144 3.811 3.960 -0.010 0.000 0.292 730 G C 0.257 175.293 174.900 0.226 0.000 1.059 730 G CA -0.071 44.988 45.100 -0.067 0.000 0.982 730 G HN 0.991 nan 8.290 nan 0.000 0.505 731 A N -0.013 122.682 122.820 -0.209 0.000 2.462 731 A HA 0.677 4.991 4.320 -0.010 0.000 0.243 731 A C 1.018 178.518 177.584 -0.140 0.000 1.076 731 A CA 0.909 52.648 52.037 -0.495 0.000 0.773 731 A CB 0.728 19.086 19.000 -1.070 0.000 1.010 731 A HN 1.761 nan 8.150 nan 0.000 0.493 732 S N 1.951 117.619 115.700 -0.053 0.000 2.416 732 S HA 0.368 4.832 4.470 -0.010 0.000 0.287 732 S C 0.799 175.184 174.600 -0.358 0.000 1.139 732 S CA -0.569 57.390 58.200 -0.401 0.000 1.058 732 S CB -0.346 62.497 63.200 -0.596 0.000 0.967 732 S HN 0.506 nan 8.310 nan 0.000 0.495 733 I N 4.619 124.899 120.570 -0.483 0.000 2.628 733 I HA 0.271 4.435 4.170 -0.010 0.000 0.255 733 I C 0.117 176.073 176.117 -0.268 0.000 1.119 733 I CA 0.277 61.353 61.300 -0.373 0.000 1.448 733 I CB 0.205 37.924 38.000 -0.469 0.000 1.133 733 I HN 0.766 nan 8.210 nan 0.000 0.438 734 F N -1.033 118.677 119.950 -0.400 0.000 2.713 734 F HA 0.656 5.174 4.527 -0.015 0.000 0.311 734 F C -1.512 174.039 175.800 -0.415 0.000 1.141 734 F CA -1.008 56.778 58.000 -0.357 0.000 0.939 734 F CB 1.082 39.891 39.000 -0.319 0.000 1.325 734 F HN -0.275 nan 8.300 nan 0.000 0.453 735 Q N 1.105 120.906 119.800 0.002 0.000 2.359 735 Q HA 0.581 4.915 4.340 -0.010 0.000 0.274 735 Q C -1.647 174.356 176.000 0.004 0.000 1.074 735 Q CA -1.260 54.480 55.803 -0.105 0.000 0.810 735 Q CB 2.520 31.110 28.738 -0.247 0.000 1.342 735 Q HN 0.772 nan 8.270 nan 0.000 0.427 736 S N 1.376 117.071 115.700 -0.008 0.000 2.605 736 S HA 0.476 4.940 4.470 -0.010 0.000 0.308 736 S C -1.405 173.199 174.600 0.007 0.000 1.113 736 S CA -0.642 57.560 58.200 0.003 0.000 1.049 736 S CB 0.837 64.035 63.200 -0.003 0.000 1.001 736 S HN 0.459 nan 8.310 nan 0.000 0.480 737 K N 3.692 124.098 120.400 0.009 0.000 2.234 737 K HA 0.422 4.736 4.320 -0.010 0.000 0.277 737 K C -0.107 176.517 176.600 0.040 0.000 1.038 737 K CA -0.161 56.134 56.287 0.012 0.000 0.888 737 K CB 0.670 33.166 32.500 -0.006 0.000 1.091 737 K HN 0.686 nan 8.250 nan 0.000 0.467 738 E N 1.116 121.348 120.200 0.053 0.000 2.284 738 E HA 0.120 4.464 4.350 -0.010 0.000 0.255 738 E C 0.425 177.044 176.600 0.032 0.000 1.052 738 E CA -0.285 56.150 56.400 0.058 0.000 0.904 738 E CB 1.194 30.945 29.700 0.084 0.000 1.217 738 E HN 0.750 nan 8.360 nan 0.000 0.438 739 S N -0.622 115.091 115.700 0.022 0.000 2.481 739 S HA -0.008 4.456 4.470 -0.010 0.000 0.231 739 S C 0.886 175.496 174.600 0.016 0.000 0.996 739 S CA 0.362 58.570 58.200 0.013 0.000 0.942 739 S CB 0.210 63.412 63.200 0.004 0.000 0.768 739 S HN 0.293 nan 8.310 nan 0.000 0.520 740 S N 0.419 116.132 115.700 0.021 0.000 2.790 740 S HA 0.567 5.032 4.470 -0.010 0.000 0.292 740 S C -0.758 173.857 174.600 0.025 0.000 1.197 740 S CA -0.193 58.018 58.200 0.019 0.000 0.851 740 S CB 0.879 64.086 63.200 0.012 0.000 1.217 740 S HN 0.659 nan 8.310 nan 0.000 0.526 741 S N 0.761 116.471 115.700 0.017 0.000 2.563 741 S HA 0.384 4.848 4.470 -0.010 0.000 0.284 741 S C -0.275 174.337 174.600 0.019 0.000 1.331 741 S CA -0.440 57.771 58.200 0.018 0.000 1.047 741 S CB 0.218 63.418 63.200 -0.000 0.000 0.859 741 S HN 0.694 nan 8.310 nan 0.000 0.514 742 V N 4.441 124.373 119.914 0.031 0.000 2.328 742 V HA 0.234 4.348 4.120 -0.010 0.000 0.278 742 V C 0.815 176.918 176.094 0.015 0.000 1.021 742 V CA -0.581 61.742 62.300 0.038 0.000 0.838 742 V CB 0.695 32.559 31.823 0.069 0.000 0.999 742 V HN 0.949 nan 8.190 nan 0.000 0.447 743 L N 2.820 124.041 121.223 -0.003 0.000 2.463 743 L HA 0.263 4.597 4.340 -0.010 0.000 0.219 743 L C 0.837 177.698 176.870 -0.016 0.000 1.088 743 L CA 0.559 55.378 54.840 -0.034 0.000 0.849 743 L CB 0.242 42.261 42.059 -0.067 0.000 1.012 743 L HN 0.819 nan 8.230 nan 0.000 0.468 744 S N -0.494 115.216 115.700 0.016 0.000 2.588 744 S HA 0.621 5.085 4.470 -0.010 0.000 0.269 744 S C -0.703 173.936 174.600 0.065 0.000 1.157 744 S CA -0.931 57.291 58.200 0.036 0.000 0.824 744 S CB 2.216 65.437 63.200 0.035 0.000 1.126 744 S HN 0.243 nan 8.310 nan 0.000 0.464 745 C N -0.355 118.992 119.300 0.078 0.000 3.312 745 C HA 0.942 5.396 4.460 -0.010 0.000 0.332 745 C C -1.862 173.194 174.990 0.111 0.000 1.340 745 C CA -0.458 58.620 59.018 0.101 0.000 1.265 745 C CB 0.765 28.561 27.740 0.093 0.000 1.563 745 C HN 1.139 nan 8.230 nan 0.000 0.471 746 D N -0.336 120.146 120.400 0.136 0.000 2.609 746 D HA 0.745 5.379 4.640 -0.010 0.000 0.239 746 D C -1.425 174.984 176.300 0.182 0.000 1.229 746 D CA -0.387 53.704 54.000 0.152 0.000 0.808 746 D CB 1.889 42.792 40.800 0.172 0.000 1.448 746 D HN 0.777 nan 8.370 nan 0.000 0.433 747 I N 1.393 122.084 120.570 0.202 0.000 2.509 747 I HA 0.315 4.479 4.170 -0.010 0.000 0.293 747 I C 0.564 176.894 176.117 0.354 0.000 1.020 747 I CA -0.894 60.557 61.300 0.251 0.000 1.088 747 I CB 1.987 40.072 38.000 0.142 0.000 1.267 747 I HN 0.404 nan 8.210 nan 0.000 0.430 748 S N 4.069 119.969 115.700 0.334 0.000 2.589 748 S HA 0.088 4.552 4.470 -0.010 0.000 0.265 748 S C 1.275 175.973 174.600 0.162 0.000 1.342 748 S CA -0.451 57.914 58.200 0.275 0.000 1.005 748 S CB 1.405 64.806 63.200 0.336 0.000 0.909 748 S HN 0.591 nan 8.310 nan 0.000 0.555 749 V N -1.249 118.602 119.914 -0.105 0.000 2.913 749 V HA -0.049 4.065 4.120 -0.010 0.000 0.260 749 V C 1.287 177.196 176.094 -0.308 0.000 1.098 749 V CA 1.663 63.597 62.300 -0.610 0.000 1.121 749 V CB -1.276 30.248 31.823 -0.497 0.000 0.714 749 V HN 0.956 nan 8.190 nan 0.000 0.487 750 D N -1.631 118.747 120.400 -0.037 0.000 2.395 750 D HA 0.064 4.698 4.640 -0.010 0.000 0.213 750 D C 0.424 176.800 176.300 0.126 0.000 1.110 750 D CA 0.295 54.312 54.000 0.028 0.000 0.835 750 D CB -0.256 40.563 40.800 0.031 0.000 0.965 750 D HN 0.410 nan 8.370 nan 0.000 0.505 751 D N 0.564 121.097 120.400 0.223 0.000 3.012 751 D HA -0.214 4.420 4.640 -0.010 0.000 0.222 751 D C 0.952 177.499 176.300 0.412 0.000 1.167 751 D CA 0.892 55.112 54.000 0.367 0.000 0.854 751 D CB -1.166 39.894 40.800 0.433 0.000 1.107 751 D HN 0.482 nan 8.370 nan 0.000 0.421 752 K N -0.940 119.576 120.400 0.194 0.000 2.323 752 K HA 0.000 4.314 4.320 -0.010 0.000 0.197 752 K C 0.040 176.409 176.600 -0.385 0.000 1.043 752 K CA 0.606 56.844 56.287 -0.081 0.000 0.997 752 K CB 0.481 32.809 32.500 -0.286 0.000 0.807 752 K HN 0.150 nan 8.250 nan 0.000 0.497 753 Y N -0.140 120.287 120.300 0.211 0.000 2.499 753 Y HA 0.466 5.073 4.550 0.094 0.000 0.347 753 Y C -0.476 175.556 175.900 0.220 0.000 0.987 753 Y CA -1.139 57.069 58.100 0.180 0.000 1.044 753 Y CB 1.796 40.335 38.460 0.131 0.000 1.245 753 Y HN -0.217 nan 8.280 nan 0.000 0.461 754 I N 2.526 123.333 120.570 0.395 0.000 2.545 754 I HA 0.542 4.706 4.170 -0.010 0.000 0.292 754 I C -1.237 175.093 176.117 0.355 0.000 1.040 754 I CA -1.012 60.484 61.300 0.327 0.000 1.068 754 I CB 2.013 40.157 38.000 0.240 0.000 1.251 754 I HN 0.239 nan 8.210 nan 0.000 0.424 755 V N 3.865 123.940 119.914 0.268 0.000 2.604 755 V HA 0.607 4.722 4.120 -0.010 0.000 0.305 755 V C -0.042 176.172 176.094 0.200 0.000 1.043 755 V CA -0.462 61.969 62.300 0.218 0.000 0.888 755 V CB 2.115 34.024 31.823 0.144 0.000 0.995 755 V HN 0.870 nan 8.190 nan 0.000 0.429 756 T N 0.933 115.608 114.554 0.201 0.000 2.908 756 T HA 0.806 5.150 4.350 -0.010 0.000 0.290 756 T C -0.053 174.699 174.700 0.087 0.000 1.034 756 T CA -0.547 61.645 62.100 0.153 0.000 1.010 756 T CB 1.959 70.946 68.868 0.199 0.000 1.068 756 T HN 0.950 nan 8.240 nan 0.000 0.481 757 G N 0.291 109.128 108.800 0.062 0.000 2.379 757 G HA2 0.545 4.499 3.960 -0.010 0.000 0.327 757 G HA3 0.545 4.499 3.960 -0.010 0.000 0.327 757 G C -0.794 174.116 174.900 0.017 0.000 1.145 757 G CA -0.649 44.468 45.100 0.028 0.000 0.905 757 G HN 0.835 nan 8.290 nan 0.000 0.466 758 S N 0.129 115.831 115.700 0.003 0.000 2.532 758 S HA 0.582 5.047 4.470 -0.010 0.000 0.301 758 S C 1.431 176.025 174.600 -0.010 0.000 1.083 758 S CA 0.074 58.276 58.200 0.003 0.000 1.025 758 S CB 1.531 64.735 63.200 0.006 0.000 1.056 758 S HN 0.859 nan 8.310 nan 0.000 0.494 759 G N 1.486 110.279 108.800 -0.012 0.000 2.559 759 G HA2 -0.050 3.904 3.960 -0.010 0.000 0.216 759 G HA3 -0.050 3.904 3.960 -0.010 0.000 0.216 759 G C 0.518 175.420 174.900 0.003 0.000 1.126 759 G CA 0.239 45.329 45.100 -0.017 0.000 0.778 759 G HN 0.704 nan 8.290 nan 0.000 0.543 760 D N 0.640 121.045 120.400 0.009 0.000 2.325 760 D HA 0.121 4.755 4.640 -0.010 0.000 0.234 760 D C 0.626 176.941 176.300 0.025 0.000 1.122 760 D CA 0.018 54.028 54.000 0.016 0.000 0.850 760 D CB -0.116 40.690 40.800 0.009 0.000 0.921 760 D HN 0.265 nan 8.370 nan 0.000 0.513 761 K N -0.107 120.313 120.400 0.032 0.000 3.161 761 K HA -0.225 4.089 4.320 -0.010 0.000 0.270 761 K C -0.150 176.495 176.600 0.075 0.000 1.115 761 K CA 0.603 56.928 56.287 0.064 0.000 0.789 761 K CB -1.543 31.009 32.500 0.087 0.000 1.256 761 K HN 0.385 nan 8.250 nan 0.000 0.492 762 K N -1.863 118.555 120.400 0.031 0.000 2.548 762 K HA 0.821 5.135 4.320 -0.010 0.000 0.282 762 K C -1.284 175.287 176.600 -0.049 0.000 1.006 762 K CA -0.874 55.405 56.287 -0.013 0.000 0.892 762 K CB 1.880 34.348 32.500 -0.054 0.000 1.499 762 K HN 0.049 nan 8.250 nan 0.000 0.433 763 A N 0.568 123.307 122.820 -0.135 0.000 2.354 763 A HA 0.765 5.079 4.320 -0.010 0.000 0.321 763 A C -1.006 176.476 177.584 -0.171 0.000 1.125 763 A CA -0.721 51.243 52.037 -0.122 0.000 0.799 763 A CB 1.782 20.705 19.000 -0.128 0.000 1.293 763 A HN 0.596 nan 8.150 nan 0.000 0.452 764 T N 0.860 115.349 114.554 -0.108 0.000 2.824 764 T HA 0.530 4.874 4.350 -0.010 0.000 0.282 764 T C -0.792 173.815 174.700 -0.154 0.000 0.993 764 T CA -0.312 61.671 62.100 -0.196 0.000 0.967 764 T CB 1.328 70.055 68.868 -0.235 0.000 0.960 764 T HN 0.480 nan 8.240 nan 0.000 0.441 765 V N 4.111 123.888 119.914 -0.228 0.000 2.370 765 V HA 0.448 4.562 4.120 -0.010 0.000 0.279 765 V C -1.076 174.915 176.094 -0.172 0.000 1.029 765 V CA -0.830 61.415 62.300 -0.092 0.000 0.870 765 V CB 0.358 32.120 31.823 -0.101 0.000 0.984 765 V HN 0.778 nan 8.190 nan 0.000 0.451 766 Y N 1.845 122.177 120.300 0.053 0.000 2.387 766 Y HA 0.470 5.004 4.550 -0.027 0.000 0.336 766 Y C 0.442 176.414 175.900 0.120 0.000 1.067 766 Y CA -0.839 57.275 58.100 0.023 0.000 1.114 766 Y CB 1.346 39.783 38.460 -0.038 0.000 1.208 766 Y HN 0.609 nan 8.280 nan 0.000 0.458 767 E N 1.966 122.271 120.200 0.175 0.000 2.259 767 E HA 0.408 4.752 4.350 -0.010 0.000 0.281 767 E C -1.275 175.213 176.600 -0.186 0.000 1.027 767 E CA -0.555 55.838 56.400 -0.012 0.000 0.838 767 E CB 0.924 30.602 29.700 -0.037 0.000 1.066 767 E HN 0.467 nan 8.360 nan 0.000 0.401 768 V N 6.059 125.818 119.914 -0.259 0.000 2.461 768 V HA 0.162 4.277 4.120 -0.010 0.000 0.275 768 V C 0.221 175.960 176.094 -0.591 0.000 1.047 768 V CA -0.451 61.581 62.300 -0.446 0.000 0.955 768 V CB 0.688 32.325 31.823 -0.310 0.000 0.988 768 V HN 0.565 nan 8.190 nan 0.000 0.471 769 I N 5.567 125.663 120.570 -0.791 0.000 2.354 769 I HA 0.473 4.637 4.170 -0.010 0.000 0.292 769 I C -0.280 175.433 176.117 -0.673 0.000 0.989 769 I CA -0.498 60.407 61.300 -0.658 0.000 1.188 769 I CB 0.927 38.385 38.000 -0.904 0.000 1.342 769 I HN 0.526 nan 8.210 nan 0.000 0.457 770 Y N 0.000 120.182 120.300 -0.197 0.000 2.660 770 Y HA 0.000 4.540 4.550 -0.017 0.000 0.201 770 Y CA 0.000 58.023 58.100 -0.129 0.000 1.940 770 Y CB 0.000 38.411 38.460 -0.082 0.000 1.050 770 Y HN 0.000 nan 8.280 nan 0.000 0.758