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 1uwj_1_B DATA FIRST_RESID 447 DATA SEQUENCE DDWEIPDGQI TVGQRIGSGS FGTVYKGKWH GDVAVKMLNV TAPTPQQLQA DATA SEQUENCE FKNEVGVLRK TRHVNILLFM GYSTKPQLAI VTQWCEGSSL YHHLHIIETK DATA SEQUENCE FEMIKLIDIA RQTAQGMDYL HAKSIIHRDL KSNNIFLHED LTVKIGDFGL DATA SEQUENCE ATEKXXXXXX XXXXXXXGSI LWMAPEVIRM QDKNPYSFQS DVYAFGIVLY DATA SEQUENCE ELMTGQLPYS NINNRDQIIF MVGRGYLSPD LSKVRSNCPK AMKRLMAECL DATA SEQUENCE KKKRDERPLF PQILASIELL ARSLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 447 D HA 0.000 nan 4.640 nan 0.000 0.175 447 D C 0.000 176.119 176.300 -0.302 0.000 2.045 447 D CA 0.000 53.874 54.000 -0.209 0.000 0.868 447 D CB 0.000 40.722 40.800 -0.129 0.000 0.688 448 D N -0.708 119.521 120.400 -0.284 0.000 2.478 448 D HA 0.404 5.046 4.640 0.002 0.000 0.263 448 D C -0.063 175.947 176.300 -0.483 0.000 1.153 448 D CA -0.318 53.556 54.000 -0.211 0.000 1.038 448 D CB 0.777 41.583 40.800 0.010 0.000 1.120 448 D HN 0.156 nan 8.370 nan 0.000 0.564 449 W N 0.765 122.100 121.300 0.059 0.000 1.903 449 W HA 0.299 4.960 4.660 0.002 0.000 0.349 449 W C 0.112 176.326 176.519 -0.509 0.000 0.814 449 W CA -0.606 56.694 57.345 -0.075 0.000 2.728 449 W CB 0.175 29.689 29.460 0.091 0.000 1.621 449 W HN 0.178 nan 8.180 nan 0.000 0.644 450 E N 1.383 121.300 120.200 -0.472 0.000 2.197 450 E HA 0.413 4.764 4.350 0.002 0.000 0.281 450 E C -0.402 175.958 176.600 -0.400 0.000 0.995 450 E CA -0.531 55.360 56.400 -0.849 0.000 0.808 450 E CB 1.000 30.404 29.700 -0.494 0.000 1.093 450 E HN 0.097 nan 8.360 nan 0.000 0.394 451 I N 6.505 126.832 120.570 -0.405 0.000 2.307 451 I HA 0.257 4.429 4.170 0.002 0.000 0.289 451 I C -2.118 173.910 176.117 -0.149 0.000 1.021 451 I CA -2.396 58.742 61.300 -0.270 0.000 1.224 451 I CB 1.052 38.731 38.000 -0.535 0.000 1.376 451 I HN 0.342 nan 8.210 nan 0.000 0.470 452 P HA -0.067 nan 4.420 nan 0.000 0.263 452 P C -0.415 176.876 177.300 -0.015 0.000 1.175 452 P CA 0.184 63.274 63.100 -0.016 0.000 0.761 452 P CB 0.464 32.175 31.700 0.019 0.000 0.794 453 D N 1.445 121.837 120.400 -0.013 0.000 2.362 453 D HA 0.328 4.969 4.640 0.002 0.000 0.238 453 D C 1.324 177.626 176.300 0.002 0.000 1.212 453 D CA 1.497 55.490 54.000 -0.013 0.000 0.902 453 D CB 0.029 40.824 40.800 -0.009 0.000 1.180 453 D HN 0.605 nan 8.370 nan 0.000 0.445 454 G N 0.240 109.040 108.800 0.000 0.000 2.143 454 G HA2 -0.299 3.662 3.960 0.002 0.000 0.248 454 G HA3 -0.299 3.662 3.960 0.002 0.000 0.248 454 G C 0.690 175.607 174.900 0.028 0.000 0.991 454 G CA 0.702 45.806 45.100 0.007 0.000 0.689 454 G HN 0.522 nan 8.290 nan 0.000 0.522 455 Q N -0.866 118.963 119.800 0.048 0.000 2.619 455 Q HA 0.286 4.627 4.340 0.002 0.000 0.230 455 Q C 1.691 177.795 176.000 0.172 0.000 0.871 455 Q CA 0.459 56.341 55.803 0.130 0.000 0.934 455 Q CB 0.372 29.254 28.738 0.239 0.000 1.183 455 Q HN 0.833 nan 8.270 nan 0.000 0.631 456 I N 2.270 122.891 120.570 0.085 0.000 2.460 456 I HA 0.129 4.300 4.170 0.002 0.000 0.297 456 I C -0.512 175.625 176.117 0.034 0.000 1.139 456 I CA -0.092 61.249 61.300 0.068 0.000 1.340 456 I CB 0.041 37.985 38.000 -0.095 0.000 1.444 456 I HN -0.086 nan 8.210 nan 0.000 0.557 457 T N 5.140 119.720 114.554 0.043 0.000 3.416 457 T HA 0.120 4.471 4.350 0.002 0.000 0.247 457 T C 0.639 175.316 174.700 -0.039 0.000 0.973 457 T CA -0.482 61.612 62.100 -0.010 0.000 1.166 457 T CB -0.810 68.046 68.868 -0.020 0.000 1.040 457 T HN 0.452 nan 8.240 nan 0.000 0.746 458 V N 3.843 123.722 119.914 -0.058 0.000 2.536 458 V HA 0.125 4.247 4.120 0.002 0.000 0.287 458 V C 1.500 177.498 176.094 -0.159 0.000 0.979 458 V CA 0.347 62.585 62.300 -0.103 0.000 1.161 458 V CB -0.894 30.837 31.823 -0.153 0.000 0.915 458 V HN 0.946 nan 8.190 nan 0.000 0.467 459 G N 4.477 113.193 108.800 -0.140 0.000 2.546 459 G HA2 0.346 4.308 3.960 0.002 0.000 0.239 459 G HA3 0.346 4.308 3.960 0.002 0.000 0.239 459 G C 0.148 174.935 174.900 -0.189 0.000 1.476 459 G CA -0.174 44.834 45.100 -0.153 0.000 1.064 459 G HN 0.831 nan 8.290 nan 0.000 0.561 460 Q N -1.006 118.717 119.800 -0.129 0.000 2.544 460 Q HA 0.357 4.699 4.340 0.002 0.000 0.194 460 Q C 0.277 176.316 176.000 0.064 0.000 1.104 460 Q CA -0.483 55.275 55.803 -0.074 0.000 1.131 460 Q CB 0.679 29.394 28.738 -0.039 0.000 1.210 460 Q HN 0.465 nan 8.270 nan 0.000 0.639 461 R N -0.058 120.543 120.500 0.168 0.000 2.457 461 R HA 0.266 4.607 4.340 0.002 0.000 0.284 461 R C 0.185 176.615 176.300 0.216 0.000 1.024 461 R CA -0.405 55.908 56.100 0.355 0.000 1.025 461 R CB 0.715 31.216 30.300 0.334 0.000 1.063 461 R HN 0.813 nan 8.270 nan 0.000 0.493 462 I N 0.802 121.495 120.570 0.206 0.000 3.812 462 I HA 0.348 4.519 4.170 0.002 0.000 0.292 462 I C 0.765 176.969 176.117 0.145 0.000 1.206 462 I CA 0.696 62.118 61.300 0.203 0.000 1.370 462 I CB 0.690 38.864 38.000 0.290 0.000 1.328 462 I HN 0.807 nan 8.210 nan 0.000 0.453 463 G N 0.299 109.147 108.800 0.080 0.000 2.523 463 G HA2 0.523 4.484 3.960 0.002 0.000 0.291 463 G HA3 0.523 4.484 3.960 0.002 0.000 0.291 463 G C -1.521 173.372 174.900 -0.012 0.000 1.450 463 G CA -0.062 45.072 45.100 0.057 0.000 0.790 463 G HN 0.119 nan 8.290 nan 0.000 0.496 464 S N -1.278 114.423 115.700 0.000 0.000 2.560 464 S HA 0.884 5.355 4.470 0.002 0.000 0.283 464 S C -0.161 174.438 174.600 -0.001 0.000 1.141 464 S CA -0.029 58.152 58.200 -0.032 0.000 0.902 464 S CB 1.436 64.601 63.200 -0.058 0.000 1.104 464 S HN 2.293 nan 8.310 nan 0.000 0.454 465 G N 0.739 109.537 108.800 -0.002 0.000 2.731 465 G HA2 0.603 4.564 3.960 0.002 0.000 0.309 465 G HA3 0.603 4.564 3.960 0.002 0.000 0.309 465 G C 0.469 175.355 174.900 -0.024 0.000 1.273 465 G CA -0.033 45.073 45.100 0.010 0.000 0.798 465 G HN 0.807 nan 8.290 nan 0.000 0.509 466 S N -0.396 115.288 115.700 -0.026 0.000 2.407 466 S HA -0.207 4.265 4.470 0.002 0.000 0.244 466 S C 0.918 175.245 174.600 -0.455 0.000 1.077 466 S CA 2.347 60.416 58.200 -0.219 0.000 1.159 466 S CB -0.410 62.766 63.200 -0.041 0.000 1.045 466 S HN 0.398 nan 8.310 nan 0.000 0.438 467 F N 1.381 121.327 119.950 -0.006 0.000 2.831 467 F HA 0.629 5.157 4.527 0.002 0.000 0.355 467 F C 0.750 176.536 175.800 -0.023 0.000 1.341 467 F CA -0.172 57.821 58.000 -0.012 0.000 1.201 467 F CB 0.858 39.854 39.000 -0.007 0.000 1.058 467 F HN 0.339 nan 8.300 nan 0.000 0.514 468 G N -0.455 108.384 108.800 0.065 0.000 2.328 468 G HA2 0.445 4.406 3.960 0.002 0.000 0.299 468 G HA3 0.445 4.406 3.960 0.002 0.000 0.299 468 G C -1.473 173.388 174.900 -0.065 0.000 1.435 468 G CA -0.827 44.279 45.100 0.010 0.000 0.865 468 G HN -0.059 nan 8.290 nan 0.000 0.601 469 T N -0.237 114.230 114.554 -0.145 0.000 3.032 469 T HA 0.564 4.915 4.350 0.002 0.000 0.312 469 T C -0.786 173.696 174.700 -0.363 0.000 1.078 469 T CA -0.495 61.426 62.100 -0.298 0.000 1.028 469 T CB 1.982 70.558 68.868 -0.486 0.000 1.091 469 T HN 0.762 nan 8.240 nan 0.000 0.457 470 V N 3.842 123.592 119.914 -0.274 0.000 2.394 470 V HA 0.454 4.575 4.120 0.002 0.000 0.282 470 V C -1.159 174.875 176.094 -0.100 0.000 1.031 470 V CA -0.627 61.593 62.300 -0.132 0.000 0.881 470 V CB 0.828 32.658 31.823 0.013 0.000 0.982 470 V HN 0.885 nan 8.190 nan 0.000 0.451 471 Y N 3.931 124.267 120.300 0.060 0.000 2.338 471 Y HA 0.353 4.904 4.550 0.002 0.000 0.328 471 Y C 0.532 176.422 175.900 -0.017 0.000 0.965 471 Y CA -0.925 57.187 58.100 0.020 0.000 1.208 471 Y CB 1.539 39.997 38.460 -0.003 0.000 1.132 471 Y HN 0.519 nan 8.280 nan 0.000 0.469 472 K N 3.258 123.692 120.400 0.056 0.000 2.366 472 K HA 0.179 4.500 4.320 0.002 0.000 0.279 472 K C 0.284 176.756 176.600 -0.213 0.000 1.098 472 K CA 0.195 56.293 56.287 -0.316 0.000 1.087 472 K CB 0.024 32.007 32.500 -0.862 0.000 0.901 472 K HN 0.864 nan 8.250 nan 0.000 0.463 473 G N 3.135 111.865 108.800 -0.118 0.000 2.890 473 G HA2 0.420 4.381 3.960 0.002 0.000 0.189 473 G HA3 0.420 4.381 3.960 0.002 0.000 0.189 473 G C -0.976 173.886 174.900 -0.063 0.000 1.342 473 G CA -0.442 44.617 45.100 -0.068 0.000 1.026 473 G HN 0.449 nan 8.290 nan 0.000 0.579 474 K N -0.974 119.434 120.400 0.014 0.000 2.553 474 K HA 0.319 4.641 4.320 0.002 0.000 0.250 474 K C -2.427 174.282 176.600 0.181 0.000 0.953 474 K CA -0.396 55.920 56.287 0.048 0.000 0.800 474 K CB 2.641 35.134 32.500 -0.011 0.000 1.243 474 K HN 0.576 nan 8.250 nan 0.000 0.435 475 W N 4.373 125.650 121.300 -0.038 0.000 2.558 475 W HA 0.208 4.869 4.660 0.002 0.000 0.292 475 W C 0.017 176.572 176.519 0.059 0.000 1.060 475 W CA -0.176 57.153 57.345 -0.028 0.000 1.083 475 W CB -0.212 29.274 29.460 0.045 0.000 0.910 475 W HN 0.848 nan 8.180 nan 0.000 0.288 476 H N 1.233 120.119 119.070 -0.306 0.000 3.612 476 H HA -0.194 4.363 4.556 0.002 0.000 0.212 476 H C 0.623 175.861 175.328 -0.150 0.000 1.041 476 H CA 2.390 58.230 56.048 -0.346 0.000 1.205 476 H CB -1.237 28.132 29.762 -0.654 0.000 1.159 476 H HN 0.958 nan 8.280 nan 0.000 0.323 477 G N -0.548 108.269 108.800 0.027 0.000 2.336 477 G HA2 0.105 4.066 3.960 0.002 0.000 0.300 477 G HA3 0.105 4.066 3.960 0.002 0.000 0.300 477 G C -1.482 173.470 174.900 0.087 0.000 1.375 477 G CA -0.402 44.731 45.100 0.054 0.000 0.885 477 G HN 0.062 nan 8.290 nan 0.000 0.599 478 D N 0.145 120.591 120.400 0.076 0.000 2.533 478 D HA 0.345 4.986 4.640 0.002 0.000 0.236 478 D C 0.674 177.080 176.300 0.177 0.000 1.137 478 D CA 1.401 55.432 54.000 0.052 0.000 0.867 478 D CB 1.430 42.267 40.800 0.060 0.000 1.170 478 D HN 1.104 nan 8.370 nan 0.000 0.474 479 V N -1.306 118.697 119.914 0.148 0.000 3.087 479 V HA 0.778 4.899 4.120 0.002 0.000 0.306 479 V C -0.882 175.354 176.094 0.237 0.000 1.187 479 V CA -1.176 61.267 62.300 0.238 0.000 0.999 479 V CB 1.735 33.694 31.823 0.225 0.000 1.049 479 V HN 0.530 nan 8.190 nan 0.000 0.431 480 A N 2.320 125.317 122.820 0.294 0.000 2.292 480 A HA 0.866 5.187 4.320 0.002 0.000 0.319 480 A C -0.541 177.128 177.584 0.141 0.000 1.206 480 A CA -0.657 51.558 52.037 0.298 0.000 0.835 480 A CB 1.291 20.464 19.000 0.289 0.000 1.164 480 A HN 1.479 nan 8.150 nan 0.000 0.505 481 V N 3.253 123.245 119.914 0.130 0.000 2.444 481 V HA 0.338 4.459 4.120 0.002 0.000 0.294 481 V C 0.105 176.244 176.094 0.076 0.000 1.022 481 V CA -0.625 61.731 62.300 0.093 0.000 0.850 481 V CB 1.564 33.448 31.823 0.101 0.000 0.992 481 V HN 0.902 nan 8.190 nan 0.000 0.426 482 K N 5.868 126.298 120.400 0.049 0.000 2.264 482 K HA 0.496 4.818 4.320 0.002 0.000 0.277 482 K C -0.563 176.048 176.600 0.018 0.000 1.067 482 K CA -0.590 55.703 56.287 0.010 0.000 0.900 482 K CB 0.599 33.108 32.500 0.015 0.000 1.124 482 K HN 0.503 nan 8.250 nan 0.000 0.469 483 M N 5.895 125.471 119.600 -0.039 0.000 2.188 483 M HA 0.178 4.660 4.480 0.002 0.000 0.357 483 M C 0.601 176.874 176.300 -0.044 0.000 1.204 483 M CA -0.168 55.116 55.300 -0.027 0.000 1.095 483 M CB 1.163 33.757 32.600 -0.010 0.000 1.604 483 M HN 0.670 nan 8.290 nan 0.000 0.464 484 L N 2.217 123.414 121.223 -0.043 0.000 2.228 484 L HA 0.056 4.397 4.340 0.002 0.000 0.196 484 L C 1.525 178.374 176.870 -0.035 0.000 1.162 484 L CA 0.254 55.078 54.840 -0.027 0.000 0.801 484 L CB -0.423 41.615 42.059 -0.035 0.000 0.983 484 L HN 0.719 nan 8.230 nan 0.000 0.471 485 N N 0.482 119.144 118.700 -0.063 0.000 2.285 485 N HA 0.169 4.910 4.740 0.002 0.000 0.262 485 N C -0.028 175.461 175.510 -0.034 0.000 1.299 485 N CA 0.380 53.401 53.050 -0.049 0.000 0.930 485 N CB 1.283 39.732 38.487 -0.063 0.000 1.157 485 N HN 0.159 nan 8.380 nan 0.000 0.532 486 V N -5.207 114.690 119.914 -0.028 0.000 6.567 486 V HA 0.180 4.301 4.120 0.002 0.000 0.149 486 V C 2.052 178.136 176.094 -0.016 0.000 1.307 486 V CA 0.546 62.837 62.300 -0.015 0.000 1.027 486 V CB -0.655 31.160 31.823 -0.014 0.000 2.136 486 V HN 0.793 nan 8.190 nan 0.000 0.366 487 T N -0.066 114.479 114.554 -0.015 0.000 2.780 487 T HA -0.096 4.255 4.350 0.002 0.000 0.255 487 T C 0.676 175.367 174.700 -0.014 0.000 1.065 487 T CA 3.183 65.275 62.100 -0.013 0.000 1.155 487 T CB -0.857 68.002 68.868 -0.015 0.000 0.837 487 T HN 2.577 nan 8.240 nan 0.000 0.479 488 A N 0.153 122.962 122.820 -0.019 0.000 2.549 488 A HA 0.624 4.946 4.320 0.002 0.000 0.291 488 A C -3.378 174.191 177.584 -0.025 0.000 1.034 488 A CA -1.571 50.454 52.037 -0.020 0.000 0.655 488 A CB 0.464 19.456 19.000 -0.013 0.000 1.299 488 A HN 0.202 nan 8.150 nan 0.000 0.427 489 P HA 0.490 nan 4.420 nan 0.000 0.286 489 P C -0.306 176.986 177.300 -0.014 0.000 1.269 489 P CA 0.199 63.279 63.100 -0.034 0.000 0.787 489 P CB 1.323 32.992 31.700 -0.052 0.000 0.920 490 T N 5.084 119.636 114.554 -0.003 0.000 2.913 490 T HA 0.221 4.572 4.350 0.002 0.000 0.287 490 T C -1.161 173.550 174.700 0.018 0.000 1.008 490 T CA -1.394 60.712 62.100 0.010 0.000 1.067 490 T CB 0.647 69.528 68.868 0.022 0.000 0.996 490 T HN 0.322 nan 8.240 nan 0.000 0.513 491 P HA -0.144 nan 4.420 nan 0.000 0.214 491 P C 1.256 178.572 177.300 0.027 0.000 1.162 491 P CA 1.258 64.371 63.100 0.021 0.000 0.879 491 P CB 0.264 31.975 31.700 0.017 0.000 0.786 492 Q N 0.240 120.059 119.800 0.032 0.000 2.084 492 Q HA -0.171 4.170 4.340 0.002 0.000 0.202 492 Q C 2.448 178.475 176.000 0.046 0.000 0.978 492 Q CA 1.475 57.300 55.803 0.036 0.000 0.844 492 Q CB -0.792 27.973 28.738 0.046 0.000 0.898 492 Q HN 0.496 nan 8.270 nan 0.000 0.426 493 Q N 0.336 120.171 119.800 0.059 0.000 2.002 493 Q HA -0.178 4.163 4.340 0.002 0.000 0.204 493 Q C 2.237 178.278 176.000 0.069 0.000 0.988 493 Q CA 1.283 57.129 55.803 0.072 0.000 0.843 493 Q CB -0.339 28.435 28.738 0.060 0.000 0.908 493 Q HN 0.212 nan 8.270 nan 0.000 0.420 494 L N 1.144 122.400 121.223 0.054 0.000 2.051 494 L HA -0.304 4.037 4.340 0.002 0.000 0.214 494 L C 2.384 179.317 176.870 0.106 0.000 1.076 494 L CA 2.179 57.067 54.840 0.080 0.000 0.758 494 L CB -0.560 41.530 42.059 0.051 0.000 0.890 494 L HN 0.223 nan 8.230 nan 0.000 0.433 495 Q N -0.536 119.297 119.800 0.056 0.000 2.170 495 Q HA -0.146 4.195 4.340 0.002 0.000 0.203 495 Q C 2.089 178.099 176.000 0.016 0.000 0.976 495 Q CA 1.931 57.750 55.803 0.026 0.000 0.858 495 Q CB -0.370 28.373 28.738 0.007 0.000 0.907 495 Q HN 0.635 nan 8.270 nan 0.000 0.433 496 A N -0.088 122.754 122.820 0.036 0.000 1.845 496 A HA -0.166 4.155 4.320 0.002 0.000 0.215 496 A C 1.970 179.577 177.584 0.038 0.000 1.195 496 A CA 1.446 53.492 52.037 0.015 0.000 0.616 496 A CB -1.210 17.804 19.000 0.024 0.000 0.832 496 A HN 0.590 nan 8.150 nan 0.000 0.443 497 F N 1.325 121.234 119.950 -0.067 0.000 2.087 497 F HA -0.229 4.299 4.527 0.002 0.000 0.299 497 F C 1.965 177.690 175.800 -0.124 0.000 1.100 497 F CA 2.304 60.257 58.000 -0.080 0.000 1.226 497 F CB -0.316 38.651 39.000 -0.055 0.000 0.983 497 F HN 0.194 nan 8.300 nan 0.000 0.479 498 K N -0.015 120.283 120.400 -0.170 0.000 2.519 498 K HA -0.136 4.185 4.320 0.002 0.000 0.196 498 K C 1.334 177.755 176.600 -0.299 0.000 1.041 498 K CA 1.012 57.111 56.287 -0.313 0.000 0.954 498 K CB -0.274 32.148 32.500 -0.130 0.000 0.774 498 K HN 0.425 nan 8.250 nan 0.000 0.480 499 N N 0.812 119.367 118.700 -0.242 0.000 2.591 499 N HA -0.096 4.646 4.740 0.002 0.000 0.200 499 N C 1.450 176.801 175.510 -0.265 0.000 1.040 499 N CA 0.448 53.367 53.050 -0.219 0.000 0.911 499 N CB -0.031 38.364 38.487 -0.153 0.000 1.259 499 N HN 0.200 nan 8.380 nan 0.000 0.438 500 E N 1.180 121.234 120.200 -0.243 0.000 2.393 500 E HA -0.096 4.255 4.350 0.002 0.000 0.201 500 E C 1.082 177.464 176.600 -0.364 0.000 1.025 500 E CA 0.550 56.803 56.400 -0.245 0.000 0.856 500 E CB 0.330 29.941 29.700 -0.149 0.000 0.771 500 E HN 0.052 nan 8.360 nan 0.000 0.526 501 V N -1.015 118.610 119.914 -0.481 0.000 2.599 501 V HA 0.062 4.184 4.120 0.002 0.000 0.237 501 V C 2.257 177.991 176.094 -0.601 0.000 1.081 501 V CA 1.168 63.070 62.300 -0.664 0.000 1.107 501 V CB -0.423 30.935 31.823 -0.775 0.000 0.808 501 V HN 0.396 nan 8.190 nan 0.000 0.486 502 G N 0.026 108.562 108.800 -0.440 0.000 2.485 502 G HA2 -0.192 3.770 3.960 0.002 0.000 0.221 502 G HA3 -0.192 3.770 3.960 0.002 0.000 0.221 502 G C 1.495 176.226 174.900 -0.282 0.000 1.115 502 G CA 1.489 46.401 45.100 -0.313 0.000 0.751 502 G HN 0.373 nan 8.290 nan 0.000 0.567 503 V N -0.095 119.638 119.914 -0.301 0.000 2.878 503 V HA 0.161 4.283 4.120 0.002 0.000 0.250 503 V C 2.610 178.533 176.094 -0.284 0.000 1.075 503 V CA 0.546 62.697 62.300 -0.248 0.000 1.096 503 V CB 0.179 31.870 31.823 -0.218 0.000 0.724 503 V HN 0.330 nan 8.190 nan 0.000 0.467 504 L N 0.507 121.473 121.223 -0.430 0.000 2.068 504 L HA -0.095 4.246 4.340 0.002 0.000 0.204 504 L C 2.755 179.329 176.870 -0.494 0.000 1.076 504 L CA 1.440 55.988 54.840 -0.488 0.000 0.753 504 L CB -0.282 41.328 42.059 -0.747 0.000 0.910 504 L HN 0.377 nan 8.230 nan 0.000 0.439 505 R N -0.152 119.936 120.500 -0.686 0.000 2.293 505 R HA -0.187 4.154 4.340 0.002 0.000 0.219 505 R C 1.901 178.075 176.300 -0.210 0.000 1.091 505 R CA 1.151 56.989 56.100 -0.437 0.000 1.004 505 R CB -0.415 29.650 30.300 -0.393 0.000 0.865 505 R HN 0.203 nan 8.270 nan 0.000 0.469 506 K N 1.434 121.725 120.400 -0.181 0.000 2.361 506 K HA -0.004 4.318 4.320 0.002 0.000 0.196 506 K C -0.138 176.452 176.600 -0.016 0.000 1.039 506 K CA 0.873 57.106 56.287 -0.089 0.000 1.001 506 K CB 0.392 32.828 32.500 -0.107 0.000 0.795 506 K HN 0.377 nan 8.250 nan 0.000 0.495 507 T N -1.516 113.039 114.554 0.001 0.000 2.928 507 T HA 0.432 4.783 4.350 0.002 0.000 0.284 507 T C -0.362 174.414 174.700 0.126 0.000 1.008 507 T CA -0.869 61.341 62.100 0.184 0.000 1.057 507 T CB 1.765 70.724 68.868 0.152 0.000 1.018 507 T HN 0.124 nan 8.240 nan 0.000 0.493 508 R N 1.361 121.945 120.500 0.140 0.000 3.124 508 R HA 0.194 4.535 4.340 0.002 0.000 0.212 508 R C -1.539 174.635 176.300 -0.210 0.000 1.677 508 R CA -0.375 55.711 56.100 -0.023 0.000 1.186 508 R CB 0.093 30.411 30.300 0.029 0.000 1.571 508 R HN 1.000 nan 8.270 nan 0.000 0.583 509 H N 1.211 120.032 119.070 -0.416 0.000 3.046 509 H HA 0.121 4.678 4.556 0.002 0.000 0.363 509 H C 0.711 175.871 175.328 -0.281 0.000 1.203 509 H CA -0.451 55.279 56.048 -0.531 0.000 1.169 509 H CB 2.317 31.451 29.762 -1.047 0.000 1.851 509 H HN 0.166 nan 8.280 nan 0.000 0.546 510 V N 1.654 121.158 119.914 -0.683 0.000 3.186 510 V HA -0.082 4.039 4.120 0.002 0.000 0.270 510 V C 0.067 175.839 176.094 -0.537 0.000 1.149 510 V CA 2.119 64.110 62.300 -0.515 0.000 1.160 510 V CB -0.641 30.974 31.823 -0.346 0.000 0.758 510 V HN 0.607 nan 8.190 nan 0.000 0.516 511 N N 0.033 118.265 118.700 -0.780 0.000 2.187 511 N HA 0.472 5.213 4.740 0.002 0.000 0.212 511 N C -0.300 175.096 175.510 -0.191 0.000 1.152 511 N CA -0.035 52.787 53.050 -0.380 0.000 0.872 511 N CB 0.641 38.945 38.487 -0.305 0.000 1.025 511 N HN 0.506 nan 8.380 nan 0.000 0.514 512 I N 0.925 121.386 120.570 -0.182 0.000 2.465 512 I HA 0.219 4.391 4.170 0.002 0.000 0.291 512 I C -0.550 175.537 176.117 -0.050 0.000 1.014 512 I CA -1.280 59.990 61.300 -0.050 0.000 1.093 512 I CB 1.975 39.983 38.000 0.014 0.000 1.267 512 I HN -0.097 nan 8.210 nan 0.000 0.431 513 L N 6.721 127.946 121.223 0.003 0.000 2.737 513 L HA -0.070 4.271 4.340 0.002 0.000 0.279 513 L C -0.159 176.690 176.870 -0.035 0.000 1.200 513 L CA 0.409 55.235 54.840 -0.023 0.000 0.952 513 L CB -0.065 41.984 42.059 -0.016 0.000 1.240 513 L HN 0.425 nan 8.230 nan 0.000 0.486 514 L N 6.425 127.614 121.223 -0.057 0.000 2.490 514 L HA 0.140 4.481 4.340 0.002 0.000 0.274 514 L C -0.601 176.291 176.870 0.036 0.000 1.201 514 L CA 0.579 55.404 54.840 -0.024 0.000 0.869 514 L CB 0.138 42.169 42.059 -0.048 0.000 1.123 514 L HN 0.547 nan 8.230 nan 0.000 0.484 515 F N 6.379 126.251 119.950 -0.129 0.000 2.385 515 F HA 0.319 4.847 4.527 0.002 0.000 0.360 515 F C 0.769 176.494 175.800 -0.125 0.000 1.122 515 F CA -0.701 57.215 58.000 -0.140 0.000 1.090 515 F CB 0.997 39.876 39.000 -0.202 0.000 1.150 515 F HN 0.562 nan 8.300 nan 0.000 0.472 516 M N 3.930 123.225 119.600 -0.509 0.000 2.248 516 M HA 0.319 4.800 4.480 0.002 0.000 0.265 516 M C 0.954 176.888 176.300 -0.610 0.000 1.079 516 M CA 0.993 56.094 55.300 -0.331 0.000 1.150 516 M CB -0.774 31.813 32.600 -0.022 0.000 1.366 516 M HN 0.709 nan 8.290 nan 0.000 0.433 517 G N -0.638 107.481 108.800 -1.136 0.000 2.313 517 G HA2 0.385 4.346 3.960 0.002 0.000 0.296 517 G HA3 0.385 4.346 3.960 0.002 0.000 0.296 517 G C -1.973 172.667 174.900 -0.434 0.000 1.356 517 G CA -0.745 43.844 45.100 -0.852 0.000 0.833 517 G HN 0.310 nan 8.290 nan 0.000 0.552 518 Y N -1.553 118.713 120.300 -0.057 0.000 2.753 518 Y HA 0.891 5.442 4.550 0.002 0.000 0.324 518 Y C 0.080 176.040 175.900 0.100 0.000 1.147 518 Y CA -1.281 56.917 58.100 0.162 0.000 1.173 518 Y CB 1.946 40.602 38.460 0.326 0.000 1.361 518 Y HN 1.076 nan 8.280 nan 0.000 0.545 519 S N -0.191 115.802 115.700 0.489 0.000 2.614 519 S HA 0.211 4.682 4.470 0.002 0.000 0.259 519 S C 0.156 174.900 174.600 0.240 0.000 1.118 519 S CA -0.061 58.264 58.200 0.209 0.000 1.065 519 S CB 0.328 63.535 63.200 0.012 0.000 1.121 519 S HN 1.145 nan 8.310 nan 0.000 0.458 520 T N 1.829 116.547 114.554 0.273 0.000 2.857 520 T HA 0.086 4.437 4.350 0.002 0.000 0.266 520 T C 0.937 175.653 174.700 0.025 0.000 1.048 520 T CA 0.501 62.683 62.100 0.137 0.000 1.139 520 T CB -0.293 68.693 68.868 0.197 0.000 0.874 520 T HN 0.540 nan 8.240 nan 0.000 0.455 521 K N 1.763 122.183 120.400 0.033 0.000 2.256 521 K HA 0.070 4.392 4.320 0.002 0.000 0.255 521 K C -2.295 174.296 176.600 -0.016 0.000 1.012 521 K CA -1.373 54.917 56.287 0.005 0.000 0.841 521 K CB -1.259 31.241 32.500 -0.001 0.000 1.025 521 K HN 0.060 nan 8.250 nan 0.000 0.527 522 P HA -0.224 nan 4.420 nan 0.000 0.061 522 P C -0.968 176.316 177.300 -0.027 0.000 0.594 522 P CA 1.129 64.218 63.100 -0.018 0.000 1.066 522 P CB -0.601 31.092 31.700 -0.012 0.000 1.777 523 Q N -1.840 117.931 119.800 -0.049 0.000 3.234 523 Q HA -0.163 4.178 4.340 0.002 0.000 0.026 523 Q C -0.179 175.733 176.000 -0.146 0.000 1.709 523 Q CA 0.228 55.982 55.803 -0.081 0.000 0.241 523 Q CB -0.978 27.737 28.738 -0.038 0.000 0.585 523 Q HN 0.307 nan 8.270 nan 0.000 0.322 524 L N 0.997 122.046 121.223 -0.291 0.000 2.453 524 L HA 0.572 4.914 4.340 0.002 0.000 0.272 524 L C 0.443 177.126 176.870 -0.312 0.000 1.182 524 L CA 0.380 54.854 54.840 -0.610 0.000 0.858 524 L CB 0.295 41.646 42.059 -1.181 0.000 1.120 524 L HN 0.698 nan 8.230 nan 0.000 0.474 525 A N 4.885 127.654 122.820 -0.085 0.000 2.488 525 A HA 0.763 5.084 4.320 0.002 0.000 0.298 525 A C -0.950 176.825 177.584 0.318 0.000 1.044 525 A CA -0.476 51.626 52.037 0.109 0.000 0.693 525 A CB 1.224 20.253 19.000 0.049 0.000 1.272 525 A HN 0.605 nan 8.150 nan 0.000 0.402 526 I N 2.465 123.200 120.570 0.276 0.000 2.382 526 I HA 0.390 4.561 4.170 0.002 0.000 0.286 526 I C -0.711 175.486 176.117 0.134 0.000 1.002 526 I CA -0.933 60.547 61.300 0.300 0.000 1.135 526 I CB 1.850 40.029 38.000 0.299 0.000 1.288 526 I HN 0.318 nan 8.210 nan 0.000 0.448 527 V N 5.181 125.108 119.914 0.021 0.000 2.370 527 V HA 0.475 4.597 4.120 0.002 0.000 0.279 527 V C 0.346 176.398 176.094 -0.071 0.000 1.029 527 V CA -0.306 61.955 62.300 -0.064 0.000 0.870 527 V CB 1.474 33.165 31.823 -0.220 0.000 0.984 527 V HN 0.874 nan 8.190 nan 0.000 0.451 528 T N 1.670 116.229 114.554 0.008 0.000 2.906 528 T HA 0.590 4.941 4.350 0.002 0.000 0.295 528 T C -0.402 174.324 174.700 0.043 0.000 1.061 528 T CA -0.932 61.172 62.100 0.007 0.000 1.000 528 T CB 1.745 70.607 68.868 -0.009 0.000 1.103 528 T HN 0.758 nan 8.240 nan 0.000 0.486 529 Q N 2.292 122.112 119.800 0.033 0.000 2.354 529 Q HA 0.020 4.361 4.340 0.002 0.000 0.310 529 Q C -0.300 175.757 176.000 0.096 0.000 1.104 529 Q CA -0.532 55.315 55.803 0.073 0.000 0.968 529 Q CB 0.675 29.412 28.738 -0.000 0.000 1.251 529 Q HN 0.787 nan 8.270 nan 0.000 0.411 530 W N 3.205 124.499 121.300 -0.009 0.000 2.313 530 W HA 0.444 5.105 4.660 0.002 0.000 0.328 530 W C -1.523 175.004 176.519 0.014 0.000 1.197 530 W CA -1.112 56.225 57.345 -0.013 0.000 1.235 530 W CB 1.254 30.733 29.460 0.031 0.000 1.158 530 W HN 0.699 nan 8.180 nan 0.000 0.578 531 C N 5.111 123.970 119.300 -0.735 0.000 2.369 531 C HA 0.260 4.721 4.460 0.002 0.000 0.322 531 C C 0.132 174.743 174.990 -0.632 0.000 1.258 531 C CA -0.625 58.162 59.018 -0.385 0.000 1.487 531 C CB 1.136 28.579 27.740 -0.495 0.000 2.165 531 C HN 0.589 nan 8.230 nan 0.000 0.483 532 E N 1.081 121.198 120.200 -0.139 0.000 2.283 532 E HA 0.682 5.034 4.350 0.002 0.000 0.271 532 E C 0.554 177.234 176.600 0.134 0.000 1.031 532 E CA 1.292 57.673 56.400 -0.032 0.000 0.868 532 E CB 1.199 30.957 29.700 0.097 0.000 1.094 532 E HN 1.167 nan 8.360 nan 0.000 0.401 533 G N 1.430 110.351 108.800 0.201 0.000 2.342 533 G HA2 0.157 4.118 3.960 0.002 0.000 0.220 533 G HA3 0.157 4.118 3.960 0.002 0.000 0.220 533 G C -0.992 173.993 174.900 0.143 0.000 1.243 533 G CA -0.280 44.939 45.100 0.197 0.000 1.083 533 G HN 1.111 nan 8.290 nan 0.000 0.500 534 S N -1.409 114.075 115.700 -0.360 0.000 2.618 534 S HA 0.835 5.306 4.470 0.002 0.000 0.277 534 S C 0.032 173.839 174.600 -1.321 0.000 1.138 534 S CA 0.358 58.077 58.200 -0.802 0.000 0.844 534 S CB 1.394 64.193 63.200 -0.667 0.000 1.127 534 S HN 2.381 nan 8.310 nan 0.000 0.474 535 S N 0.625 115.731 115.700 -0.989 0.000 2.572 535 S HA 0.234 4.705 4.470 0.002 0.000 0.279 535 S C 1.098 175.575 174.600 -0.206 0.000 1.341 535 S CA -0.662 57.160 58.200 -0.630 0.000 1.043 535 S CB 0.325 63.371 63.200 -0.257 0.000 0.887 535 S HN 0.880 nan 8.310 nan 0.000 0.516 536 L N 2.458 123.587 121.223 -0.156 0.000 1.997 536 L HA -0.125 4.216 4.340 0.002 0.000 0.216 536 L C 2.221 179.078 176.870 -0.022 0.000 1.074 536 L CA 2.240 57.062 54.840 -0.029 0.000 0.763 536 L CB -1.279 40.736 42.059 -0.074 0.000 0.890 536 L HN 0.933 nan 8.230 nan 0.000 0.434 537 Y N -0.795 119.400 120.300 -0.176 0.000 2.193 537 Y HA -0.365 4.186 4.550 0.002 0.000 0.285 537 Y C 2.783 178.559 175.900 -0.207 0.000 1.166 537 Y CA 2.354 60.294 58.100 -0.266 0.000 1.181 537 Y CB -0.495 37.876 38.460 -0.148 0.000 0.976 537 Y HN 0.465 nan 8.280 nan 0.000 0.520 538 H N -0.949 118.055 119.070 -0.111 0.000 2.299 538 H HA -0.175 4.382 4.556 0.002 0.000 0.302 538 H C 2.156 177.339 175.328 -0.242 0.000 1.078 538 H CA 2.202 58.147 56.048 -0.173 0.000 1.323 538 H CB -0.392 29.264 29.762 -0.178 0.000 1.381 538 H HN 0.455 nan 8.280 nan 0.000 0.498 539 H N 0.142 119.194 119.070 -0.030 0.000 2.265 539 H HA -0.140 4.417 4.556 0.002 0.000 0.295 539 H C 2.567 177.828 175.328 -0.112 0.000 1.084 539 H CA 1.695 57.713 56.048 -0.049 0.000 1.261 539 H CB -0.088 29.702 29.762 0.047 0.000 1.360 539 H HN 0.246 nan 8.280 nan 0.000 0.487 540 L N 0.065 121.289 121.223 0.002 0.000 2.027 540 L HA -0.157 4.184 4.340 0.002 0.000 0.206 540 L C 2.117 179.051 176.870 0.107 0.000 1.074 540 L CA 1.637 56.492 54.840 0.026 0.000 0.745 540 L CB -0.645 41.412 42.059 -0.002 0.000 0.898 540 L HN 0.377 nan 8.230 nan 0.000 0.433 541 H N -2.208 116.671 119.070 -0.318 0.000 2.586 541 H HA 0.287 4.845 4.556 0.002 0.000 0.273 541 H C 1.630 176.746 175.328 -0.353 0.000 0.997 541 H CA -0.022 55.805 56.048 -0.369 0.000 1.177 541 H CB 0.637 30.072 29.762 -0.545 0.000 1.471 541 H HN 0.145 nan 8.280 nan 0.000 0.538 542 I N 0.532 120.911 120.570 -0.319 0.000 3.132 542 I HA 0.009 4.180 4.170 0.002 0.000 0.255 542 I C 2.018 177.957 176.117 -0.297 0.000 1.118 542 I CA 0.657 61.741 61.300 -0.360 0.000 1.463 542 I CB -0.281 37.312 38.000 -0.678 0.000 1.356 542 I HN 0.102 nan 8.210 nan 0.000 0.463 543 I N -1.210 119.158 120.570 -0.338 0.000 3.883 543 I HA 0.224 4.396 4.170 0.002 0.000 0.326 543 I C -0.177 175.866 176.117 -0.124 0.000 1.283 543 I CA 0.139 61.327 61.300 -0.187 0.000 1.161 543 I CB -0.336 37.578 38.000 -0.144 0.000 1.012 543 I HN 0.171 nan 8.210 nan 0.000 0.421 544 E N 2.769 122.897 120.200 -0.120 0.000 2.149 544 E HA -0.160 4.191 4.350 0.002 0.000 0.191 544 E C -0.363 176.183 176.600 -0.088 0.000 1.384 544 E CA 0.718 57.072 56.400 -0.077 0.000 0.698 544 E CB -1.374 28.287 29.700 -0.065 0.000 1.086 544 E HN 0.593 nan 8.360 nan 0.000 0.338 545 T N 1.375 115.860 114.554 -0.116 0.000 2.926 545 T HA 0.129 4.481 4.350 0.002 0.000 0.307 545 T C 0.605 175.145 174.700 -0.266 0.000 1.059 545 T CA -0.320 61.650 62.100 -0.217 0.000 1.122 545 T CB 0.928 69.600 68.868 -0.326 0.000 0.972 545 T HN -0.013 nan 8.240 nan 0.000 0.545 546 K N 2.811 123.071 120.400 -0.235 0.000 2.296 546 K HA 0.293 4.615 4.320 0.002 0.000 0.257 546 K C -0.562 175.952 176.600 -0.143 0.000 1.088 546 K CA -0.286 55.917 56.287 -0.141 0.000 0.980 546 K CB -0.021 32.434 32.500 -0.074 0.000 1.430 546 K HN 0.539 nan 8.250 nan 0.000 0.441 547 F N 2.209 122.134 119.950 -0.041 0.000 2.538 547 F HA -0.008 4.521 4.527 0.002 0.000 0.371 547 F C 1.607 177.382 175.800 -0.042 0.000 1.087 547 F CA 0.118 58.087 58.000 -0.051 0.000 1.250 547 F CB 0.625 39.585 39.000 -0.066 0.000 1.110 547 F HN 0.246 nan 8.300 nan 0.000 0.570 548 E N 2.763 123.071 120.200 0.180 0.000 2.422 548 E HA -0.108 4.243 4.350 0.002 0.000 0.260 548 E C 0.991 177.640 176.600 0.082 0.000 1.108 548 E CA -0.125 56.329 56.400 0.089 0.000 0.943 548 E CB 0.489 30.226 29.700 0.062 0.000 0.961 548 E HN 0.658 nan 8.360 nan 0.000 0.443 549 M N 2.298 121.921 119.600 0.039 0.000 2.067 549 M HA -0.180 4.301 4.480 0.002 0.000 0.260 549 M C 1.644 177.941 176.300 -0.006 0.000 1.069 549 M CA 1.555 56.862 55.300 0.013 0.000 1.117 549 M CB -0.577 32.024 32.600 0.003 0.000 1.334 549 M HN 0.553 nan 8.290 nan 0.000 0.407 550 I N 0.516 121.085 120.570 -0.001 0.000 2.143 550 I HA -0.337 3.835 4.170 0.002 0.000 0.245 550 I C 2.336 178.436 176.117 -0.029 0.000 1.068 550 I CA 1.861 63.156 61.300 -0.010 0.000 1.326 550 I CB -1.256 36.744 38.000 -0.000 0.000 1.028 550 I HN 0.338 nan 8.210 nan 0.000 0.412 551 K N 0.993 121.379 120.400 -0.024 0.000 2.032 551 K HA -0.142 4.180 4.320 0.002 0.000 0.209 551 K C 2.004 178.487 176.600 -0.195 0.000 1.048 551 K CA 1.679 57.921 56.287 -0.075 0.000 0.927 551 K CB -0.661 31.846 32.500 0.011 0.000 0.712 551 K HN 0.302 nan 8.250 nan 0.000 0.441 552 L N 0.240 121.344 121.223 -0.198 0.000 2.012 552 L HA -0.200 4.141 4.340 0.002 0.000 0.210 552 L C 2.440 179.216 176.870 -0.156 0.000 1.073 552 L CA 1.585 56.277 54.840 -0.246 0.000 0.748 552 L CB -0.456 41.517 42.059 -0.143 0.000 0.891 552 L HN 0.215 nan 8.230 nan 0.000 0.431 553 I N -0.289 120.227 120.570 -0.090 0.000 2.335 553 I HA -0.310 3.862 4.170 0.002 0.000 0.251 553 I C 1.947 178.041 176.117 -0.038 0.000 1.129 553 I CA 1.489 62.759 61.300 -0.049 0.000 1.402 553 I CB -0.301 37.684 38.000 -0.026 0.000 1.069 553 I HN 0.309 nan 8.210 nan 0.000 0.424 554 D N 0.800 121.164 120.400 -0.060 0.000 2.213 554 D HA -0.042 4.599 4.640 0.002 0.000 0.205 554 D C 2.221 178.484 176.300 -0.063 0.000 0.961 554 D CA 0.643 54.615 54.000 -0.045 0.000 0.853 554 D CB 0.136 40.908 40.800 -0.046 0.000 0.967 554 D HN 0.204 nan 8.370 nan 0.000 0.496 555 I N 0.334 120.824 120.570 -0.134 0.000 2.335 555 I HA -0.265 3.906 4.170 0.002 0.000 0.251 555 I C 2.221 178.310 176.117 -0.048 0.000 1.129 555 I CA 0.953 62.162 61.300 -0.151 0.000 1.402 555 I CB -0.106 37.712 38.000 -0.304 0.000 1.069 555 I HN 0.059 nan 8.210 nan 0.000 0.424 556 A N 0.487 123.300 122.820 -0.012 0.000 1.854 556 A HA -0.210 4.112 4.320 0.002 0.000 0.214 556 A C 2.427 180.135 177.584 0.207 0.000 1.192 556 A CA 1.246 53.360 52.037 0.128 0.000 0.611 556 A CB -0.619 18.418 19.000 0.062 0.000 0.832 556 A HN 0.278 nan 8.150 nan 0.000 0.442 557 R N -0.148 120.418 120.500 0.110 0.000 2.133 557 R HA -0.263 4.078 4.340 0.002 0.000 0.245 557 R C 2.354 178.691 176.300 0.061 0.000 1.137 557 R CA 2.403 58.559 56.100 0.093 0.000 0.947 557 R CB -0.444 29.883 30.300 0.044 0.000 0.865 557 R HN 0.747 nan 8.270 nan 0.000 0.437 558 Q N -1.014 118.802 119.800 0.027 0.000 2.046 558 Q HA -0.097 4.245 4.340 0.002 0.000 0.200 558 Q C 2.062 178.047 176.000 -0.024 0.000 0.975 558 Q CA 1.931 57.731 55.803 -0.006 0.000 0.836 558 Q CB -0.157 28.564 28.738 -0.029 0.000 0.896 558 Q HN 0.392 nan 8.270 nan 0.000 0.428 559 T N 1.233 115.798 114.554 0.018 0.000 2.849 559 T HA -0.172 4.179 4.350 0.002 0.000 0.270 559 T C 1.854 176.432 174.700 -0.204 0.000 1.066 559 T CA 1.215 63.315 62.100 0.001 0.000 1.130 559 T CB -0.183 68.817 68.868 0.220 0.000 0.864 559 T HN 0.403 nan 8.240 nan 0.000 0.481 560 A N 1.237 123.960 122.820 -0.162 0.000 1.874 560 A HA -0.073 4.248 4.320 0.002 0.000 0.214 560 A C 2.292 179.681 177.584 -0.325 0.000 1.189 560 A CA 1.112 52.926 52.037 -0.372 0.000 0.615 560 A CB -0.522 18.462 19.000 -0.028 0.000 0.830 560 A HN 0.501 nan 8.150 nan 0.000 0.443 561 Q N -0.410 119.316 119.800 -0.123 0.000 2.061 561 Q HA -0.117 4.224 4.340 0.002 0.000 0.204 561 Q C 2.204 178.177 176.000 -0.046 0.000 0.984 561 Q CA 1.303 57.079 55.803 -0.045 0.000 0.846 561 Q CB -0.511 28.271 28.738 0.074 0.000 0.902 561 Q HN 0.671 nan 8.270 nan 0.000 0.421 562 G N 1.038 109.806 108.800 -0.053 0.000 2.514 562 G HA2 -0.273 3.689 3.960 0.002 0.000 0.217 562 G HA3 -0.273 3.689 3.960 0.002 0.000 0.217 562 G C 1.372 176.149 174.900 -0.204 0.000 1.198 562 G CA 0.992 46.079 45.100 -0.021 0.000 0.780 562 G HN 0.138 nan 8.290 nan 0.000 0.565 563 M N 0.854 120.134 119.600 -0.532 0.000 2.149 563 M HA -0.064 4.417 4.480 0.002 0.000 0.261 563 M C 2.075 177.761 176.300 -1.024 0.000 1.064 563 M CA 1.465 56.198 55.300 -0.945 0.000 1.102 563 M CB -1.032 30.628 32.600 -1.567 0.000 1.369 563 M HN 0.298 nan 8.290 nan 0.000 0.408 564 D N -0.674 119.254 120.400 -0.785 0.000 2.178 564 D HA -0.219 4.422 4.640 0.002 0.000 0.201 564 D C 1.892 178.041 176.300 -0.252 0.000 0.980 564 D CA 1.123 54.883 54.000 -0.400 0.000 0.842 564 D CB -0.122 40.578 40.800 -0.166 0.000 0.948 564 D HN 0.417 nan 8.370 nan 0.000 0.472 565 Y N 0.388 120.492 120.300 -0.326 0.000 2.243 565 Y HA 0.081 4.632 4.550 0.002 0.000 0.293 565 Y C 2.009 177.779 175.900 -0.215 0.000 1.124 565 Y CA 1.052 58.993 58.100 -0.264 0.000 1.159 565 Y CB -0.281 37.997 38.460 -0.303 0.000 1.008 565 Y HN -0.033 nan 8.280 nan 0.000 0.527 566 L N -0.553 120.517 121.223 -0.255 0.000 2.079 566 L HA -0.295 4.046 4.340 0.002 0.000 0.210 566 L C 2.226 178.919 176.870 -0.294 0.000 1.081 566 L CA 1.882 56.558 54.840 -0.273 0.000 0.752 566 L CB -0.541 41.398 42.059 -0.199 0.000 0.896 566 L HN 0.408 nan 8.230 nan 0.000 0.433 567 H N -1.605 117.193 119.070 -0.453 0.000 2.436 567 H HA -0.023 4.534 4.556 0.002 0.000 0.294 567 H C 2.296 177.387 175.328 -0.396 0.000 1.048 567 H CA 0.448 56.101 56.048 -0.657 0.000 1.353 567 H CB 0.206 29.428 29.762 -0.898 0.000 1.414 567 H HN 0.396 nan 8.280 nan 0.000 0.536 568 A N 1.579 124.275 122.820 -0.208 0.000 1.883 568 A HA -0.159 4.162 4.320 0.002 0.000 0.217 568 A C 1.936 179.401 177.584 -0.197 0.000 1.186 568 A CA 1.300 53.236 52.037 -0.168 0.000 0.624 568 A CB -0.111 18.746 19.000 -0.239 0.000 0.822 568 A HN 0.129 nan 8.150 nan 0.000 0.444 569 K N 0.547 120.732 120.400 -0.358 0.000 2.589 569 K HA 0.089 4.410 4.320 0.002 0.000 0.192 569 K C 0.180 176.698 176.600 -0.136 0.000 1.029 569 K CA 0.691 56.811 56.287 -0.278 0.000 1.031 569 K CB -0.432 31.829 32.500 -0.399 0.000 0.821 569 K HN 0.438 nan 8.250 nan 0.000 0.502 570 S N 0.510 116.165 115.700 -0.075 0.000 3.797 570 S HA -0.160 4.311 4.470 0.002 0.000 0.374 570 S C -0.088 174.514 174.600 0.004 0.000 0.970 570 S CA 0.348 58.578 58.200 0.050 0.000 1.177 570 S CB -1.545 61.700 63.200 0.076 0.000 0.891 570 S HN 0.339 nan 8.310 nan 0.000 0.491 571 I N 1.351 121.885 120.570 -0.060 0.000 2.448 571 I HA 0.424 4.595 4.170 0.002 0.000 0.281 571 I C 0.147 176.271 176.117 0.012 0.000 1.027 571 I CA -0.531 60.742 61.300 -0.044 0.000 1.111 571 I CB 1.289 39.236 38.000 -0.089 0.000 1.236 571 I HN 0.231 nan 8.210 nan 0.000 0.452 572 I N 5.207 125.802 120.570 0.042 0.000 2.371 572 I HA 0.073 4.245 4.170 0.002 0.000 0.290 572 I C 1.509 177.678 176.117 0.087 0.000 1.028 572 I CA -0.231 61.135 61.300 0.109 0.000 1.345 572 I CB 1.006 39.093 38.000 0.144 0.000 1.407 572 I HN 0.697 nan 8.210 nan 0.000 0.501 573 H N 7.490 126.605 119.070 0.075 0.000 2.395 573 H HA -0.009 4.548 4.556 0.002 0.000 0.299 573 H C 1.080 176.396 175.328 -0.020 0.000 1.070 573 H CA 1.499 57.556 56.048 0.015 0.000 1.356 573 H CB 0.420 30.196 29.762 0.023 0.000 1.401 573 H HN 0.601 nan 8.280 nan 0.000 0.524 574 R N -0.670 119.951 120.500 0.201 0.000 3.977 574 R HA -0.182 4.159 4.340 0.002 0.000 0.428 574 R C -0.319 176.089 176.300 0.180 0.000 1.079 574 R CA 1.247 57.349 56.100 0.003 0.000 1.269 574 R CB -1.310 28.726 30.300 -0.439 0.000 1.856 574 R HN 0.344 nan 8.270 nan 0.000 0.551 575 D N -0.273 120.442 120.400 0.524 0.000 2.848 575 D HA 0.084 4.725 4.640 0.002 0.000 0.303 575 D C -0.639 175.721 176.300 0.099 0.000 1.665 575 D CA -0.345 53.866 54.000 0.352 0.000 0.807 575 D CB 0.154 41.099 40.800 0.242 0.000 1.288 575 D HN 0.026 nan 8.370 nan 0.000 0.441 576 L N 2.291 123.388 121.223 -0.209 0.000 2.506 576 L HA 0.283 4.624 4.340 0.002 0.000 0.281 576 L C -0.071 176.604 176.870 -0.326 0.000 1.228 576 L CA 0.959 55.515 54.840 -0.473 0.000 0.850 576 L CB 0.109 41.991 42.059 -0.296 0.000 1.110 576 L HN 0.207 nan 8.230 nan 0.000 0.496 577 K N 0.686 120.788 120.400 -0.497 0.000 2.703 577 K HA 0.192 4.514 4.320 0.002 0.000 0.285 577 K C 0.303 176.510 176.600 -0.655 0.000 1.014 577 K CA -0.090 55.578 56.287 -1.032 0.000 0.858 577 K CB 0.246 31.792 32.500 -1.589 0.000 1.467 577 K HN 0.387 nan 8.250 nan 0.000 0.383 578 S N 0.333 115.723 115.700 -0.518 0.000 2.461 578 S HA -0.239 4.232 4.470 0.002 0.000 0.246 578 S C 1.032 175.533 174.600 -0.165 0.000 1.007 578 S CA 1.776 59.894 58.200 -0.136 0.000 0.976 578 S CB -0.706 62.580 63.200 0.144 0.000 0.763 578 S HN 0.671 nan 8.310 nan 0.000 0.508 579 N N 1.380 119.887 118.700 -0.321 0.000 2.457 579 N HA 0.116 4.858 4.740 0.002 0.000 0.180 579 N C 0.749 176.104 175.510 -0.258 0.000 1.050 579 N CA 0.538 53.438 53.050 -0.250 0.000 0.906 579 N CB 0.011 38.285 38.487 -0.356 0.000 0.968 579 N HN 0.361 nan 8.380 nan 0.000 0.445 580 N N 0.053 118.584 118.700 -0.282 0.000 2.205 580 N HA 0.111 4.852 4.740 0.002 0.000 0.201 580 N C -0.750 174.575 175.510 -0.307 0.000 1.128 580 N CA 0.161 53.063 53.050 -0.247 0.000 0.867 580 N CB 0.871 39.319 38.487 -0.065 0.000 0.996 580 N HN 0.097 nan 8.380 nan 0.000 0.503 581 I N 1.525 121.931 120.570 -0.274 0.000 2.287 581 I HA 0.206 4.378 4.170 0.002 0.000 0.290 581 I C -0.384 175.596 176.117 -0.228 0.000 1.069 581 I CA -0.552 60.634 61.300 -0.189 0.000 1.237 581 I CB -0.556 37.368 38.000 -0.127 0.000 1.418 581 I HN -0.115 nan 8.210 nan 0.000 0.481 582 F N 6.913 126.657 119.950 -0.343 0.000 2.410 582 F HA 0.396 4.925 4.527 0.002 0.000 0.349 582 F C 0.090 175.840 175.800 -0.082 0.000 1.117 582 F CA -0.554 57.281 58.000 -0.274 0.000 1.104 582 F CB 1.064 39.848 39.000 -0.360 0.000 1.122 582 F HN 0.220 nan 8.300 nan 0.000 0.483 583 L N 6.759 127.862 121.223 -0.200 0.000 2.356 583 L HA 0.139 4.480 4.340 0.002 0.000 0.282 583 L C -0.350 176.619 176.870 0.165 0.000 1.132 583 L CA -0.561 54.265 54.840 -0.024 0.000 0.923 583 L CB -0.362 41.620 42.059 -0.129 0.000 1.278 583 L HN 0.572 nan 8.230 nan 0.000 0.436 584 H N 3.478 122.673 119.070 0.208 0.000 3.004 584 H HA -0.039 4.519 4.556 0.002 0.000 0.316 584 H C 0.806 176.205 175.328 0.120 0.000 1.014 584 H CA 0.473 56.651 56.048 0.216 0.000 1.454 584 H CB 0.477 30.313 29.762 0.122 0.000 1.472 584 H HN 0.566 nan 8.280 nan 0.000 0.571 585 E N 3.281 123.297 120.200 -0.307 0.000 2.660 585 E HA -0.293 4.058 4.350 0.002 0.000 0.260 585 E C -0.453 176.111 176.600 -0.060 0.000 1.122 585 E CA 1.271 57.532 56.400 -0.233 0.000 0.755 585 E CB -1.607 27.895 29.700 -0.330 0.000 1.345 585 E HN 0.954 nan 8.360 nan 0.000 0.421 586 D N -1.663 118.735 120.400 -0.003 0.000 2.870 586 D HA -0.215 4.426 4.640 0.002 0.000 0.228 586 D C 0.114 176.417 176.300 0.004 0.000 1.147 586 D CA 1.524 55.524 54.000 0.001 0.000 0.757 586 D CB -1.693 39.114 40.800 0.012 0.000 1.091 586 D HN 0.668 nan 8.370 nan 0.000 0.429 587 L N -5.212 116.017 121.223 0.011 0.000 3.481 587 L HA 0.505 4.846 4.340 0.002 0.000 0.267 587 L C -1.107 175.789 176.870 0.043 0.000 0.972 587 L CA -0.546 54.302 54.840 0.013 0.000 1.150 587 L CB 1.791 43.858 42.059 0.013 0.000 1.902 587 L HN -0.062 nan 8.230 nan 0.000 0.561 588 T N 1.676 116.245 114.554 0.024 0.000 0.959 588 T HA -0.019 4.333 4.350 0.002 0.000 0.736 588 T C -0.399 174.329 174.700 0.046 0.000 0.981 588 T CA -0.103 62.017 62.100 0.034 0.000 3.883 588 T CB -0.678 68.241 68.868 0.084 0.000 2.209 588 T HN 0.833 nan 8.240 nan 0.000 0.407 589 V N 4.946 124.856 119.914 -0.006 0.000 2.488 589 V HA 0.456 4.577 4.120 0.002 0.000 0.277 589 V C 0.527 176.620 176.094 -0.002 0.000 1.046 589 V CA -0.196 62.100 62.300 -0.005 0.000 0.986 589 V CB 1.204 33.003 31.823 -0.039 0.000 0.989 589 V HN 0.565 nan 8.190 nan 0.000 0.475 590 K N 5.683 126.119 120.400 0.060 0.000 2.307 590 K HA 0.587 4.908 4.320 0.002 0.000 0.263 590 K C -0.748 175.913 176.600 0.101 0.000 0.973 590 K CA -0.342 55.982 56.287 0.062 0.000 0.846 590 K CB 2.320 34.880 32.500 0.100 0.000 1.100 590 K HN 0.534 nan 8.250 nan 0.000 0.438 591 I N 1.530 122.147 120.570 0.078 0.000 2.392 591 I HA 0.524 4.695 4.170 0.002 0.000 0.295 591 I C 0.705 176.980 176.117 0.263 0.000 0.985 591 I CA -0.409 60.960 61.300 0.115 0.000 1.221 591 I CB 1.855 39.873 38.000 0.030 0.000 1.366 591 I HN 0.650 nan 8.210 nan 0.000 0.467 592 G N 3.694 112.761 108.800 0.446 0.000 2.550 592 G HA2 0.188 4.149 3.960 0.002 0.000 0.293 592 G HA3 0.188 4.149 3.960 0.002 0.000 0.293 592 G C -1.891 173.345 174.900 0.561 0.000 1.402 592 G CA -0.362 45.011 45.100 0.455 0.000 0.784 592 G HN 0.450 nan 8.290 nan 0.000 0.482 593 D N 0.391 120.967 120.400 0.294 0.000 2.540 593 D HA 0.295 4.937 4.640 0.002 0.000 0.251 593 D C 0.222 176.652 176.300 0.217 0.000 1.159 593 D CA -0.666 53.484 54.000 0.251 0.000 0.974 593 D CB 0.006 40.798 40.800 -0.014 0.000 0.996 593 D HN 0.096 nan 8.370 nan 0.000 0.512 594 F N 0.618 120.590 119.950 0.037 0.000 2.738 594 F HA 0.191 4.719 4.527 0.002 0.000 0.301 594 F C 1.759 177.574 175.800 0.024 0.000 1.269 594 F CA -0.209 57.808 58.000 0.029 0.000 1.441 594 F CB -0.451 38.583 39.000 0.056 0.000 1.101 594 F HN 0.124 nan 8.300 nan 0.000 0.545 595 G N -0.511 108.387 108.800 0.162 0.000 2.502 595 G HA2 0.548 4.509 3.960 0.002 0.000 0.305 595 G HA3 0.548 4.509 3.960 0.002 0.000 0.305 595 G C 0.250 175.197 174.900 0.078 0.000 1.190 595 G CA -0.403 44.759 45.100 0.103 0.000 0.933 595 G HN 0.286 nan 8.290 nan 0.000 0.503 596 L N -0.369 120.908 121.223 0.090 0.000 3.689 596 L HA 0.271 4.612 4.340 0.002 0.000 0.344 596 L C 1.462 178.449 176.870 0.195 0.000 1.221 596 L CA 0.102 55.010 54.840 0.113 0.000 1.171 596 L CB 0.863 42.971 42.059 0.081 0.000 1.540 596 L HN 0.598 nan 8.230 nan 0.000 0.631 597 A N -0.092 122.837 122.820 0.182 0.000 2.637 597 A HA 0.565 4.886 4.320 0.002 0.000 0.293 597 A C 0.443 178.163 177.584 0.226 0.000 1.216 597 A CA 0.019 52.215 52.037 0.264 0.000 0.956 597 A CB -0.139 18.959 19.000 0.163 0.000 1.174 597 A HN 0.147 nan 8.150 nan 0.000 0.525 598 T N -1.823 112.770 114.554 0.066 0.000 2.735 598 T HA 0.532 4.883 4.350 0.002 0.000 0.262 598 T C 0.653 174.972 174.700 -0.635 0.000 0.955 598 T CA -0.152 61.850 62.100 -0.164 0.000 1.022 598 T CB 1.322 70.130 68.868 -0.099 0.000 1.455 598 T HN 0.167 nan 8.240 nan 0.000 0.583 599 E N -0.303 119.596 120.200 -0.502 0.000 3.441 599 E HA 0.210 4.562 4.350 0.002 0.000 0.195 599 E C -0.419 175.993 176.600 -0.313 0.000 1.172 599 E CA 0.114 56.167 56.400 -0.578 0.000 1.457 599 E CB 0.189 29.613 29.700 -0.460 0.000 1.388 599 E HN 0.672 nan 8.360 nan 0.000 0.551 615 S N 0.050 115.856 115.700 0.176 0.000 2.519 615 S HA 0.510 4.981 4.470 0.002 0.000 0.309 615 S C 0.898 175.683 174.600 0.309 0.000 1.100 615 S CA -0.130 58.226 58.200 0.260 0.000 1.059 615 S CB 1.139 64.526 63.200 0.312 0.000 1.008 615 S HN 1.088 nan 8.310 nan 0.000 0.478 616 I N 4.100 124.827 120.570 0.262 0.000 3.081 616 I HA 0.265 4.436 4.170 0.002 0.000 0.274 616 I C 1.592 177.822 176.117 0.187 0.000 1.178 616 I CA 0.722 62.141 61.300 0.198 0.000 1.460 616 I CB -0.493 37.566 38.000 0.097 0.000 1.137 616 I HN 0.579 nan 8.210 nan 0.000 0.443 617 L N -0.093 121.194 121.223 0.107 0.000 2.089 617 L HA -0.194 4.148 4.340 0.002 0.000 0.213 617 L C 1.992 178.771 176.870 -0.152 0.000 1.079 617 L CA 1.746 56.503 54.840 -0.139 0.000 0.758 617 L CB -0.743 40.909 42.059 -0.678 0.000 0.891 617 L HN 0.498 nan 8.230 nan 0.000 0.433 618 W N -1.145 120.312 121.300 0.262 0.000 3.290 618 W HA 0.196 4.857 4.660 0.002 0.000 0.287 618 W C 0.714 177.446 176.519 0.355 0.000 1.288 618 W CA -0.364 57.153 57.345 0.287 0.000 1.725 618 W CB -0.056 29.533 29.460 0.215 0.000 1.103 618 W HN 0.096 nan 8.180 nan 0.000 0.670 619 M N 1.041 120.896 119.600 0.425 0.000 2.146 619 M HA 0.311 4.793 4.480 0.002 0.000 0.352 619 M C 0.608 176.914 176.300 0.010 0.000 1.343 619 M CA -0.083 55.365 55.300 0.246 0.000 1.115 619 M CB 1.008 33.699 32.600 0.152 0.000 1.657 619 M HN -0.242 nan 8.290 nan 0.000 0.471 620 A N 6.146 128.838 122.820 -0.214 0.000 2.462 620 A HA 0.283 4.604 4.320 0.002 0.000 0.243 620 A C -1.773 175.485 177.584 -0.543 0.000 1.076 620 A CA -1.226 50.267 52.037 -0.907 0.000 0.773 620 A CB -0.251 18.406 19.000 -0.573 0.000 1.010 620 A HN 0.605 nan 8.150 nan 0.000 0.493 621 P HA -0.304 nan 4.420 nan 0.000 0.217 621 P C 1.465 178.615 177.300 -0.250 0.000 1.162 621 P CA 2.080 64.981 63.100 -0.332 0.000 0.901 621 P CB 0.019 31.545 31.700 -0.290 0.000 0.793 622 E N -0.457 119.602 120.200 -0.235 0.000 2.118 622 E HA -0.153 4.198 4.350 0.002 0.000 0.195 622 E C 1.923 178.404 176.600 -0.198 0.000 0.992 622 E CA 1.481 57.770 56.400 -0.185 0.000 0.804 622 E CB -1.334 28.271 29.700 -0.158 0.000 0.741 622 E HN 0.104 nan 8.360 nan 0.000 0.458 623 V N 1.671 121.437 119.914 -0.246 0.000 2.427 623 V HA -0.203 3.918 4.120 0.002 0.000 0.248 623 V C 2.513 178.499 176.094 -0.181 0.000 1.051 623 V CA 1.187 63.314 62.300 -0.289 0.000 1.048 623 V CB -0.334 31.266 31.823 -0.371 0.000 0.666 623 V HN 0.261 nan 8.190 nan 0.000 0.456 624 I N -0.175 120.305 120.570 -0.149 0.000 2.226 624 I HA -0.175 3.996 4.170 0.002 0.000 0.245 624 I C 2.601 178.670 176.117 -0.081 0.000 1.100 624 I CA 1.611 62.854 61.300 -0.096 0.000 1.374 624 I CB -1.274 36.661 38.000 -0.108 0.000 1.057 624 I HN 0.323 nan 8.210 nan 0.000 0.413 625 R N -0.163 120.274 120.500 -0.105 0.000 2.073 625 R HA -0.073 4.268 4.340 0.002 0.000 0.229 625 R C 0.819 177.080 176.300 -0.066 0.000 1.120 625 R CA 0.419 56.471 56.100 -0.080 0.000 0.967 625 R CB -0.201 30.040 30.300 -0.097 0.000 0.862 625 R HN 0.178 nan 8.270 nan 0.000 0.436 626 M N 0.873 120.421 119.600 -0.087 0.000 2.492 626 M HA -0.153 4.329 4.480 0.002 0.000 0.208 626 M C -1.142 175.127 176.300 -0.052 0.000 0.467 626 M CA 0.422 55.679 55.300 -0.070 0.000 0.554 626 M CB -1.046 31.529 32.600 -0.040 0.000 1.977 626 M HN -0.087 nan 8.290 nan 0.000 0.846 627 Q N 0.642 120.406 119.800 -0.061 0.000 2.503 627 Q HA 0.595 4.937 4.340 0.002 0.000 0.227 627 Q C 0.325 176.300 176.000 -0.042 0.000 1.109 627 Q CA 0.942 56.717 55.803 -0.046 0.000 0.922 627 Q CB 0.827 29.535 28.738 -0.049 0.000 1.249 627 Q HN 0.606 nan 8.270 nan 0.000 0.530 628 D N 1.082 121.464 120.400 -0.030 0.000 5.256 628 D HA -0.038 4.603 4.640 0.002 0.000 0.255 628 D C -0.060 176.233 176.300 -0.012 0.000 1.896 628 D CA 0.180 54.167 54.000 -0.022 0.000 0.610 628 D CB -0.381 40.403 40.800 -0.027 0.000 3.077 628 D HN 0.251 nan 8.370 nan 0.000 0.334 629 K N -1.728 118.669 120.400 -0.005 0.000 2.469 629 K HA 0.188 4.509 4.320 0.002 0.000 0.143 629 K C -0.855 175.765 176.600 0.032 0.000 2.062 629 K CA -0.048 56.245 56.287 0.011 0.000 1.292 629 K CB 0.405 32.911 32.500 0.009 0.000 2.267 629 K HN 0.074 nan 8.250 nan 0.000 0.535 630 N N 1.832 120.548 118.700 0.027 0.000 2.904 630 N HA 0.251 4.992 4.740 0.002 0.000 0.257 630 N C -2.386 173.141 175.510 0.028 0.000 1.363 630 N CA -1.689 51.399 53.050 0.065 0.000 0.856 630 N CB 1.515 40.036 38.487 0.058 0.000 1.166 630 N HN -0.071 nan 8.380 nan 0.000 0.499 631 P HA -0.062 nan 4.420 nan 0.000 0.219 631 P C -0.373 176.820 177.300 -0.178 0.000 1.150 631 P CA 0.955 63.954 63.100 -0.169 0.000 0.814 631 P CB 0.103 31.611 31.700 -0.319 0.000 0.787 632 Y N 0.582 120.898 120.300 0.027 0.000 2.497 632 Y HA 0.255 4.806 4.550 0.002 0.000 0.334 632 Y C 1.380 177.316 175.900 0.060 0.000 1.199 632 Y CA 0.570 58.704 58.100 0.057 0.000 1.425 632 Y CB 0.246 38.745 38.460 0.064 0.000 1.291 632 Y HN -0.018 nan 8.280 nan 0.000 0.562 633 S N 1.035 116.886 115.700 0.252 0.000 2.627 633 S HA 0.312 4.783 4.470 0.002 0.000 0.268 633 S C 0.075 174.853 174.600 0.296 0.000 1.130 633 S CA -1.116 57.203 58.200 0.199 0.000 0.819 633 S CB -0.011 63.229 63.200 0.066 0.000 1.100 633 S HN 0.567 nan 8.310 nan 0.000 0.465 634 F N 1.065 120.946 119.950 -0.114 0.000 2.087 634 F HA -0.261 4.267 4.527 0.002 0.000 0.299 634 F C 2.824 178.672 175.800 0.080 0.000 1.100 634 F CA 1.679 59.535 58.000 -0.239 0.000 1.226 634 F CB -0.370 38.448 39.000 -0.304 0.000 0.983 634 F HN 0.562 nan 8.300 nan 0.000 0.479 635 Q N 0.292 120.250 119.800 0.264 0.000 2.030 635 Q HA -0.219 4.122 4.340 0.002 0.000 0.204 635 Q C 2.373 178.514 176.000 0.235 0.000 0.986 635 Q CA 1.945 57.865 55.803 0.196 0.000 0.843 635 Q CB -0.948 27.854 28.738 0.106 0.000 0.904 635 Q HN 0.285 nan 8.270 nan 0.000 0.420 636 S N 0.335 116.161 115.700 0.211 0.000 2.381 636 S HA -0.276 4.196 4.470 0.002 0.000 0.230 636 S C 1.464 176.269 174.600 0.340 0.000 1.052 636 S CA 1.849 60.181 58.200 0.220 0.000 1.068 636 S CB -0.421 62.893 63.200 0.189 0.000 0.918 636 S HN 0.341 nan 8.310 nan 0.000 0.448 637 D N 0.342 120.982 120.400 0.399 0.000 2.144 637 D HA -0.039 4.602 4.640 0.002 0.000 0.200 637 D C 2.129 178.725 176.300 0.493 0.000 0.978 637 D CA 1.249 55.525 54.000 0.460 0.000 0.833 637 D CB -0.570 40.563 40.800 0.554 0.000 0.961 637 D HN 0.364 nan 8.370 nan 0.000 0.470 638 V N 0.641 120.822 119.914 0.445 0.000 2.287 638 V HA -0.297 3.825 4.120 0.002 0.000 0.248 638 V C 2.214 178.504 176.094 0.328 0.000 1.053 638 V CA 1.584 64.062 62.300 0.296 0.000 1.027 638 V CB -0.853 30.988 31.823 0.031 0.000 0.646 638 V HN 0.206 nan 8.190 nan 0.000 0.447 639 Y N 1.389 121.809 120.300 0.198 0.000 2.139 639 Y HA -0.344 4.207 4.550 0.002 0.000 0.282 639 Y C 2.362 178.398 175.900 0.227 0.000 1.179 639 Y CA 1.922 60.121 58.100 0.164 0.000 1.161 639 Y CB -0.513 38.024 38.460 0.128 0.000 0.970 639 Y HN 0.169 nan 8.280 nan 0.000 0.511 640 A N 0.097 123.186 122.820 0.449 0.000 1.845 640 A HA -0.247 4.074 4.320 0.002 0.000 0.215 640 A C 2.132 179.949 177.584 0.388 0.000 1.195 640 A CA 1.598 53.913 52.037 0.463 0.000 0.616 640 A CB -1.658 17.614 19.000 0.454 0.000 0.832 640 A HN 0.622 nan 8.150 nan 0.000 0.443 641 F N 1.611 121.708 119.950 0.245 0.000 2.184 641 F HA -0.163 4.365 4.527 0.002 0.000 0.301 641 F C 2.187 178.066 175.800 0.131 0.000 1.076 641 F CA 1.295 59.428 58.000 0.222 0.000 1.295 641 F CB -0.731 38.492 39.000 0.371 0.000 1.026 641 F HN 0.178 nan 8.300 nan 0.000 0.494 642 G N 0.622 109.422 108.800 0.002 0.000 2.408 642 G HA2 -0.191 3.770 3.960 0.002 0.000 0.217 642 G HA3 -0.191 3.770 3.960 0.002 0.000 0.217 642 G C 1.643 176.434 174.900 -0.181 0.000 1.150 642 G CA 1.000 45.981 45.100 -0.197 0.000 0.776 642 G HN 0.386 nan 8.290 nan 0.000 0.542 643 I N 0.817 121.327 120.570 -0.100 0.000 2.406 643 I HA -0.036 4.135 4.170 0.002 0.000 0.249 643 I C 2.839 179.053 176.117 0.161 0.000 1.122 643 I CA 0.556 61.849 61.300 -0.011 0.000 1.431 643 I CB -0.974 36.968 38.000 -0.096 0.000 1.087 643 I HN 0.014 nan 8.210 nan 0.000 0.424 644 V N 1.223 121.275 119.914 0.231 0.000 2.407 644 V HA -0.246 3.875 4.120 0.002 0.000 0.248 644 V C 2.598 178.678 176.094 -0.024 0.000 1.055 644 V CA 1.459 63.880 62.300 0.203 0.000 1.049 644 V CB -0.451 31.471 31.823 0.166 0.000 0.662 644 V HN 0.316 nan 8.190 nan 0.000 0.455 645 L N -1.212 119.878 121.223 -0.222 0.000 2.005 645 L HA -0.207 4.134 4.340 0.002 0.000 0.207 645 L C 2.518 179.319 176.870 -0.115 0.000 1.072 645 L CA 2.130 56.806 54.840 -0.274 0.000 0.744 645 L CB -0.650 41.152 42.059 -0.427 0.000 0.895 645 L HN 0.451 nan 8.230 nan 0.000 0.433 646 Y N 1.002 121.198 120.300 -0.173 0.000 2.241 646 Y HA -0.297 4.254 4.550 0.002 0.000 0.286 646 Y C 2.325 178.171 175.900 -0.090 0.000 1.166 646 Y CA 1.683 59.698 58.100 -0.141 0.000 1.203 646 Y CB -0.227 38.126 38.460 -0.179 0.000 0.977 646 Y HN 0.253 nan 8.280 nan 0.000 0.529 647 E N 0.232 120.322 120.200 -0.183 0.000 2.017 647 E HA -0.216 4.136 4.350 0.002 0.000 0.193 647 E C 2.271 178.780 176.600 -0.152 0.000 0.997 647 E CA 1.608 57.912 56.400 -0.161 0.000 0.804 647 E CB -0.462 29.318 29.700 0.134 0.000 0.757 647 E HN 0.479 nan 8.360 nan 0.000 0.448 648 L N 0.443 121.607 121.223 -0.097 0.000 2.021 648 L HA -0.259 4.083 4.340 0.002 0.000 0.215 648 L C 2.503 179.305 176.870 -0.113 0.000 1.074 648 L CA 1.030 55.811 54.840 -0.099 0.000 0.760 648 L CB -0.387 41.599 42.059 -0.122 0.000 0.889 648 L HN 0.259 nan 8.230 nan 0.000 0.433 649 M N -1.308 118.203 119.600 -0.148 0.000 2.506 649 M HA -0.020 4.461 4.480 0.002 0.000 0.260 649 M C 2.135 178.337 176.300 -0.163 0.000 1.104 649 M CA 1.562 56.784 55.300 -0.129 0.000 1.112 649 M CB -1.365 31.175 32.600 -0.099 0.000 1.401 649 M HN 0.437 nan 8.290 nan 0.000 0.473 650 T N -3.864 110.520 114.554 -0.284 0.000 2.971 650 T HA 0.373 4.724 4.350 0.002 0.000 0.252 650 T C 1.409 175.970 174.700 -0.232 0.000 1.022 650 T CA 0.735 62.659 62.100 -0.293 0.000 0.980 650 T CB 0.063 68.617 68.868 -0.522 0.000 1.044 650 T HN 0.483 nan 8.240 nan 0.000 0.501 651 G N 1.518 110.197 108.800 -0.200 0.000 2.225 651 G HA2 -0.212 3.749 3.960 0.002 0.000 0.267 651 G HA3 -0.212 3.749 3.960 0.002 0.000 0.267 651 G C -0.309 174.500 174.900 -0.153 0.000 1.024 651 G CA 0.586 45.632 45.100 -0.089 0.000 0.784 651 G HN 0.785 nan 8.290 nan 0.000 0.507 652 Q N -1.613 118.016 119.800 -0.286 0.000 2.553 652 Q HA 0.750 5.091 4.340 0.002 0.000 0.293 652 Q C 0.050 175.833 176.000 -0.361 0.000 1.038 652 Q CA -1.110 54.478 55.803 -0.359 0.000 0.777 652 Q CB 1.669 30.253 28.738 -0.257 0.000 1.487 652 Q HN 0.195 nan 8.270 nan 0.000 0.426 653 L N 1.093 122.119 121.223 -0.328 0.000 2.431 653 L HA 0.532 4.873 4.340 0.002 0.000 0.260 653 L C -2.147 174.690 176.870 -0.056 0.000 1.098 653 L CA -1.819 52.930 54.840 -0.151 0.000 0.800 653 L CB 0.805 42.798 42.059 -0.110 0.000 1.210 653 L HN 0.338 nan 8.230 nan 0.000 0.465 654 P HA 0.182 nan 4.420 nan 0.000 0.279 654 P C -1.043 176.013 177.300 -0.408 0.000 1.276 654 P CA -0.231 62.590 63.100 -0.465 0.000 0.801 654 P CB 0.232 31.334 31.700 -0.995 0.000 1.127 655 Y N -1.762 118.516 120.300 -0.036 0.000 4.047 655 Y HA -0.298 4.253 4.550 0.002 0.000 0.213 655 Y C 1.784 177.679 175.900 -0.008 0.000 1.112 655 Y CA 0.831 58.916 58.100 -0.025 0.000 1.644 655 Y CB -3.188 35.253 38.460 -0.031 0.000 1.519 655 Y HN 0.317 nan 8.280 nan 0.000 0.624 656 S N 0.386 116.104 115.700 0.030 0.000 2.407 656 S HA -0.316 4.155 4.470 0.002 0.000 0.235 656 S C 1.786 176.409 174.600 0.038 0.000 1.036 656 S CA 1.549 59.763 58.200 0.023 0.000 1.013 656 S CB -0.437 62.750 63.200 -0.023 0.000 0.820 656 S HN 0.780 nan 8.310 nan 0.000 0.476 657 N N 1.798 120.525 118.700 0.044 0.000 2.416 657 N HA 0.049 4.790 4.740 0.002 0.000 0.177 657 N C 0.495 176.037 175.510 0.053 0.000 1.036 657 N CA 0.296 53.370 53.050 0.040 0.000 0.901 657 N CB -0.577 37.929 38.487 0.032 0.000 0.976 657 N HN 0.487 nan 8.380 nan 0.000 0.444 658 I N 2.747 123.364 120.570 0.079 0.000 2.363 658 I HA 0.009 4.180 4.170 0.002 0.000 0.292 658 I C -0.367 175.791 176.117 0.068 0.000 1.075 658 I CA -0.523 60.822 61.300 0.075 0.000 1.333 658 I CB 0.094 38.149 38.000 0.093 0.000 1.415 658 I HN 0.123 nan 8.210 nan 0.000 0.502 659 N N 6.055 124.786 118.700 0.052 0.000 3.083 659 N HA 0.188 4.929 4.740 0.002 0.000 0.260 659 N C -0.574 174.963 175.510 0.045 0.000 1.163 659 N CA -0.483 52.596 53.050 0.049 0.000 1.060 659 N CB 0.343 38.854 38.487 0.040 0.000 1.345 659 N HN 0.510 nan 8.380 nan 0.000 0.515 660 N N 1.280 120.009 118.700 0.048 0.000 3.193 660 N HA 0.034 4.776 4.740 0.002 0.000 0.234 660 N C -0.058 175.475 175.510 0.039 0.000 1.267 660 N CA -0.312 52.762 53.050 0.041 0.000 0.875 660 N CB 0.999 39.509 38.487 0.038 0.000 1.592 660 N HN 0.478 nan 8.380 nan 0.000 0.648 661 R N 2.197 122.721 120.500 0.041 0.000 2.094 661 R HA -0.124 4.218 4.340 0.002 0.000 0.239 661 R C 0.806 177.124 176.300 0.029 0.000 1.137 661 R CA 2.033 58.156 56.100 0.038 0.000 0.943 661 R CB 0.057 30.386 30.300 0.048 0.000 0.850 661 R HN 0.513 nan 8.270 nan 0.000 0.433 662 D N -0.108 120.311 120.400 0.031 0.000 2.133 662 D HA -0.198 4.444 4.640 0.002 0.000 0.195 662 D C 2.020 178.354 176.300 0.056 0.000 0.997 662 D CA 1.143 55.162 54.000 0.032 0.000 0.840 662 D CB -0.083 40.725 40.800 0.015 0.000 0.947 662 D HN 0.326 nan 8.370 nan 0.000 0.452 663 Q N 0.434 120.270 119.800 0.060 0.000 1.993 663 Q HA -0.093 4.248 4.340 0.002 0.000 0.202 663 Q C 2.713 178.751 176.000 0.063 0.000 0.984 663 Q CA 0.617 56.485 55.803 0.108 0.000 0.837 663 Q CB -0.584 28.206 28.738 0.086 0.000 0.902 663 Q HN 0.428 nan 8.270 nan 0.000 0.423 664 I N 0.745 121.296 120.570 -0.031 0.000 2.185 664 I HA -0.334 3.837 4.170 0.002 0.000 0.246 664 I C 2.405 178.408 176.117 -0.191 0.000 1.088 664 I CA 1.170 62.354 61.300 -0.193 0.000 1.347 664 I CB -0.424 37.438 38.000 -0.229 0.000 1.041 664 I HN 0.182 nan 8.210 nan 0.000 0.415 665 I N -0.074 120.454 120.570 -0.071 0.000 2.163 665 I HA -0.342 3.829 4.170 0.002 0.000 0.243 665 I C 2.533 178.643 176.117 -0.012 0.000 1.085 665 I CA 1.681 62.957 61.300 -0.040 0.000 1.347 665 I CB -0.348 37.664 38.000 0.020 0.000 1.044 665 I HN 0.207 nan 8.210 nan 0.000 0.408 666 F N 1.522 121.407 119.950 -0.108 0.000 2.084 666 F HA -0.193 4.336 4.527 0.002 0.000 0.296 666 F C 2.462 178.167 175.800 -0.158 0.000 1.111 666 F CA 1.621 59.555 58.000 -0.109 0.000 1.224 666 F CB -0.372 38.593 39.000 -0.059 0.000 0.991 666 F HN -0.094 nan 8.300 nan 0.000 0.471 667 M N -0.482 118.895 119.600 -0.372 0.000 2.086 667 M HA -0.182 4.299 4.480 0.002 0.000 0.261 667 M C 2.071 178.115 176.300 -0.428 0.000 1.067 667 M CA 1.558 56.582 55.300 -0.460 0.000 1.116 667 M CB -0.861 31.663 32.600 -0.127 0.000 1.348 667 M HN 0.020 nan 8.290 nan 0.000 0.407 668 V N 0.613 120.325 119.914 -0.337 0.000 2.594 668 V HA -0.187 3.934 4.120 0.002 0.000 0.253 668 V C 2.546 178.463 176.094 -0.295 0.000 1.069 668 V CA 2.085 64.215 62.300 -0.284 0.000 1.082 668 V CB -1.475 30.170 31.823 -0.297 0.000 0.680 668 V HN 0.648 nan 8.190 nan 0.000 0.469 669 G N -0.251 108.347 108.800 -0.337 0.000 2.394 669 G HA2 -0.154 3.807 3.960 0.002 0.000 0.215 669 G HA3 -0.154 3.807 3.960 0.002 0.000 0.215 669 G C 1.571 176.225 174.900 -0.410 0.000 1.165 669 G CA 0.096 45.009 45.100 -0.312 0.000 0.784 669 G HN 0.350 nan 8.290 nan 0.000 0.535 670 R N 0.347 120.432 120.500 -0.691 0.000 2.310 670 R HA 0.156 4.497 4.340 0.002 0.000 0.202 670 R C 1.771 177.627 176.300 -0.740 0.000 0.933 670 R CA 0.471 56.045 56.100 -0.876 0.000 1.054 670 R CB -0.372 28.971 30.300 -1.595 0.000 0.985 670 R HN 0.471 nan 8.270 nan 0.000 0.489 671 G N 0.317 108.831 108.800 -0.477 0.000 2.157 671 G HA2 -0.325 3.636 3.960 0.002 0.000 0.248 671 G HA3 -0.325 3.636 3.960 0.002 0.000 0.248 671 G C 0.748 175.633 174.900 -0.025 0.000 0.979 671 G CA 0.309 45.286 45.100 -0.204 0.000 0.650 671 G HN 0.499 nan 8.290 nan 0.000 0.529 672 Y N -0.674 119.526 120.300 -0.167 0.000 2.395 672 Y HA 0.413 4.965 4.550 0.002 0.000 0.293 672 Y C 1.748 177.597 175.900 -0.085 0.000 1.123 672 Y CA 0.130 58.153 58.100 -0.129 0.000 1.227 672 Y CB 0.368 38.724 38.460 -0.172 0.000 1.012 672 Y HN 0.264 nan 8.280 nan 0.000 0.552 673 L N -0.022 121.225 121.223 0.040 0.000 2.342 673 L HA 0.527 4.868 4.340 0.002 0.000 0.271 673 L C -0.553 176.381 176.870 0.107 0.000 1.008 673 L CA -0.517 54.359 54.840 0.060 0.000 0.818 673 L CB 2.150 44.199 42.059 -0.017 0.000 1.296 673 L HN -0.152 nan 8.230 nan 0.000 0.427 674 S N 3.140 118.946 115.700 0.177 0.000 2.537 674 S HA 0.559 5.030 4.470 0.002 0.000 0.271 674 S C -2.811 171.777 174.600 -0.020 0.000 1.148 674 S CA -0.925 57.350 58.200 0.126 0.000 0.868 674 S CB 1.961 65.184 63.200 0.037 0.000 1.115 674 S HN 0.320 nan 8.310 nan 0.000 0.461 675 P HA 0.140 nan 4.420 nan 0.000 0.262 675 P C -1.003 176.034 177.300 -0.439 0.000 1.182 675 P CA 0.190 62.887 63.100 -0.673 0.000 0.761 675 P CB 0.150 31.210 31.700 -1.066 0.000 0.795 676 D N 2.965 123.165 120.400 -0.333 0.000 2.545 676 D HA 0.029 4.671 4.640 0.002 0.000 0.227 676 D C 1.043 177.308 176.300 -0.059 0.000 1.150 676 D CA 0.124 54.044 54.000 -0.132 0.000 1.046 676 D CB -0.539 40.227 40.800 -0.057 0.000 1.098 676 D HN 0.276 nan 8.370 nan 0.000 0.502 677 L N 1.569 122.742 121.223 -0.084 0.000 2.563 677 L HA -0.184 4.158 4.340 0.002 0.000 0.230 677 L C 1.799 178.690 176.870 0.036 0.000 1.162 677 L CA 0.907 55.747 54.840 0.001 0.000 0.812 677 L CB -0.655 41.384 42.059 -0.033 0.000 0.935 677 L HN 0.359 nan 8.230 nan 0.000 0.451 678 S N -1.547 114.165 115.700 0.020 0.000 2.768 678 S HA 0.092 4.563 4.470 0.002 0.000 0.246 678 S C 1.055 175.668 174.600 0.022 0.000 1.006 678 S CA -0.314 57.895 58.200 0.014 0.000 1.075 678 S CB -0.056 63.145 63.200 0.002 0.000 0.786 678 S HN 0.446 nan 8.310 nan 0.000 0.468 679 K N 0.666 121.095 120.400 0.049 0.000 2.450 679 K HA 0.198 4.519 4.320 0.002 0.000 0.206 679 K C 0.321 176.913 176.600 -0.012 0.000 1.148 679 K CA 0.201 56.502 56.287 0.023 0.000 1.014 679 K CB 0.927 33.455 32.500 0.047 0.000 0.966 679 K HN 0.470 nan 8.250 nan 0.000 0.566 680 V N 1.306 121.223 119.914 0.006 0.000 2.720 680 V HA 0.005 4.126 4.120 0.002 0.000 0.307 680 V C 0.301 176.376 176.094 -0.032 0.000 1.071 680 V CA -0.521 61.764 62.300 -0.026 0.000 1.199 680 V CB -0.063 31.757 31.823 -0.005 0.000 0.900 680 V HN 0.183 nan 8.190 nan 0.000 0.494 681 R N 3.685 124.159 120.500 -0.044 0.000 2.740 681 R HA 0.005 4.346 4.340 0.002 0.000 0.263 681 R C 2.012 178.299 176.300 -0.022 0.000 0.997 681 R CA 0.631 56.711 56.100 -0.034 0.000 1.108 681 R CB 0.234 30.515 30.300 -0.032 0.000 0.969 681 R HN 1.158 nan 8.270 nan 0.000 0.431 682 S N 1.700 117.389 115.700 -0.018 0.000 2.389 682 S HA -0.250 4.221 4.470 0.002 0.000 0.231 682 S C 1.249 175.843 174.600 -0.011 0.000 1.052 682 S CA 1.856 60.048 58.200 -0.013 0.000 1.053 682 S CB -0.329 62.864 63.200 -0.012 0.000 0.886 682 S HN 0.842 nan 8.310 nan 0.000 0.456 683 N N 0.456 119.149 118.700 -0.012 0.000 2.280 683 N HA 0.071 4.813 4.740 0.002 0.000 0.192 683 N C 0.368 175.872 175.510 -0.011 0.000 1.109 683 N CA 0.125 53.169 53.050 -0.010 0.000 0.855 683 N CB -1.119 37.364 38.487 -0.008 0.000 0.974 683 N HN 0.499 nan 8.380 nan 0.000 0.482 684 C N 3.183 122.474 119.300 -0.015 0.000 2.517 684 C HA 0.140 4.601 4.460 0.002 0.000 0.403 684 C C -1.918 173.064 174.990 -0.013 0.000 1.467 684 C CA -1.143 57.864 59.018 -0.018 0.000 1.542 684 C CB -0.966 26.760 27.740 -0.023 0.000 2.482 684 C HN 0.309 nan 8.230 nan 0.000 0.610 685 P HA 0.002 nan 4.420 nan 0.000 0.260 685 P C 0.524 177.820 177.300 -0.005 0.000 1.172 685 P CA 0.582 63.678 63.100 -0.006 0.000 0.760 685 P CB 0.392 32.089 31.700 -0.004 0.000 0.773 686 K N 3.017 123.415 120.400 -0.003 0.000 2.211 686 K HA -0.160 4.161 4.320 0.002 0.000 0.204 686 K C 1.760 178.359 176.600 -0.001 0.000 1.047 686 K CA 1.626 57.912 56.287 -0.003 0.000 0.935 686 K CB -0.417 32.082 32.500 -0.002 0.000 0.728 686 K HN 0.471 nan 8.250 nan 0.000 0.452 687 A N 1.134 123.954 122.820 0.001 0.000 2.015 687 A HA -0.147 4.175 4.320 0.002 0.000 0.219 687 A C 2.092 179.678 177.584 0.004 0.000 1.163 687 A CA 1.177 53.217 52.037 0.004 0.000 0.646 687 A CB -0.238 18.766 19.000 0.008 0.000 0.806 687 A HN 0.226 nan 8.150 nan 0.000 0.448 688 M N -0.260 119.340 119.600 -0.001 0.000 2.095 688 M HA 0.068 4.549 4.480 0.002 0.000 0.257 688 M C 1.976 178.268 176.300 -0.013 0.000 1.089 688 M CA 2.181 57.477 55.300 -0.006 0.000 1.138 688 M CB -0.441 32.150 32.600 -0.014 0.000 1.303 688 M HN 0.282 nan 8.290 nan 0.000 0.422 689 K N -0.310 120.082 120.400 -0.012 0.000 2.189 689 K HA -0.309 4.012 4.320 0.002 0.000 0.207 689 K C 2.221 178.814 176.600 -0.012 0.000 1.046 689 K CA 2.138 58.419 56.287 -0.010 0.000 0.928 689 K CB -0.267 32.230 32.500 -0.005 0.000 0.720 689 K HN 0.404 nan 8.250 nan 0.000 0.458 690 R N 0.421 120.916 120.500 -0.008 0.000 2.070 690 R HA -0.175 4.166 4.340 0.002 0.000 0.232 690 R C 2.390 178.685 176.300 -0.008 0.000 1.138 690 R CA 1.738 57.834 56.100 -0.006 0.000 0.936 690 R CB -0.518 29.782 30.300 -0.001 0.000 0.839 690 R HN 0.274 nan 8.270 nan 0.000 0.429 691 L N 1.049 122.270 121.223 -0.005 0.000 2.042 691 L HA -0.165 4.177 4.340 0.002 0.000 0.210 691 L C 2.295 179.152 176.870 -0.021 0.000 1.076 691 L CA 1.947 56.786 54.840 -0.002 0.000 0.749 691 L CB -0.645 41.423 42.059 0.016 0.000 0.893 691 L HN 0.423 nan 8.230 nan 0.000 0.432 692 M N -0.706 118.871 119.600 -0.038 0.000 2.163 692 M HA -0.295 4.187 4.480 0.002 0.000 0.258 692 M C 2.208 178.468 176.300 -0.066 0.000 1.071 692 M CA 2.662 57.922 55.300 -0.067 0.000 1.093 692 M CB -0.338 32.235 32.600 -0.046 0.000 1.285 692 M HN 0.415 nan 8.290 nan 0.000 0.420 693 A N -0.395 122.396 122.820 -0.048 0.000 1.978 693 A HA -0.195 4.126 4.320 0.002 0.000 0.220 693 A C 1.877 179.446 177.584 -0.026 0.000 1.170 693 A CA 1.802 53.813 52.037 -0.044 0.000 0.636 693 A CB -0.837 18.145 19.000 -0.030 0.000 0.810 693 A HN 0.602 nan 8.150 nan 0.000 0.448 694 E N -0.379 119.811 120.200 -0.017 0.000 2.160 694 E HA -0.164 4.187 4.350 0.002 0.000 0.195 694 E C 2.073 178.674 176.600 0.002 0.000 0.991 694 E CA 1.294 57.691 56.400 -0.004 0.000 0.810 694 E CB -0.503 29.196 29.700 -0.001 0.000 0.742 694 E HN 0.701 nan 8.360 nan 0.000 0.466 695 C N -0.330 118.963 119.300 -0.012 0.000 2.538 695 C HA 0.088 4.550 4.460 0.002 0.000 0.281 695 C C 2.527 177.527 174.990 0.017 0.000 1.320 695 C CA -0.172 58.847 59.018 0.002 0.000 1.714 695 C CB -0.966 26.763 27.740 -0.018 0.000 2.095 695 C HN 0.334 nan 8.230 nan 0.000 0.497 696 L N 1.102 122.281 121.223 -0.074 0.000 2.642 696 L HA -0.055 4.286 4.340 0.002 0.000 0.236 696 L C 0.798 177.759 176.870 0.151 0.000 1.169 696 L CA 0.607 55.394 54.840 -0.089 0.000 0.851 696 L CB -0.752 41.189 42.059 -0.197 0.000 0.968 696 L HN 0.334 nan 8.230 nan 0.000 0.453 697 K N 1.610 122.074 120.400 0.107 0.000 2.473 697 K HA -0.102 4.220 4.320 0.002 0.000 0.277 697 K C 1.049 177.724 176.600 0.126 0.000 1.052 697 K CA 0.509 56.851 56.287 0.091 0.000 1.114 697 K CB 0.555 33.090 32.500 0.059 0.000 0.869 697 K HN 0.253 nan 8.250 nan 0.000 0.481 698 K N 2.283 122.729 120.400 0.078 0.000 2.283 698 K HA -0.108 4.214 4.320 0.002 0.000 0.202 698 K C 0.238 176.829 176.600 -0.015 0.000 1.048 698 K CA 1.178 57.479 56.287 0.024 0.000 0.948 698 K CB 0.085 32.581 32.500 -0.006 0.000 0.742 698 K HN 0.381 nan 8.250 nan 0.000 0.458 699 K N 1.393 121.794 120.400 0.002 0.000 2.234 699 K HA 0.129 4.451 4.320 0.002 0.000 0.282 699 K C 0.708 177.308 176.600 0.000 0.000 1.039 699 K CA -0.387 55.893 56.287 -0.011 0.000 0.928 699 K CB 1.429 33.926 32.500 -0.006 0.000 1.039 699 K HN -0.017 nan 8.250 nan 0.000 0.470 700 R N 2.703 123.194 120.500 -0.015 0.000 2.096 700 R HA -0.169 4.172 4.340 0.002 0.000 0.229 700 R C 0.547 176.853 176.300 0.009 0.000 1.134 700 R CA 2.057 58.155 56.100 -0.004 0.000 0.917 700 R CB -0.178 30.108 30.300 -0.023 0.000 0.832 700 R HN 0.746 nan 8.270 nan 0.000 0.430 701 D N 0.027 120.425 120.400 -0.004 0.000 2.407 701 D HA -0.134 4.507 4.640 0.002 0.000 0.234 701 D C 0.863 177.166 176.300 0.004 0.000 1.029 701 D CA 0.605 54.603 54.000 -0.004 0.000 0.937 701 D CB 0.010 40.802 40.800 -0.013 0.000 0.882 701 D HN 0.489 nan 8.370 nan 0.000 0.531 702 E N 0.112 120.318 120.200 0.011 0.000 2.481 702 E HA 0.061 4.413 4.350 0.002 0.000 0.198 702 E C 0.265 176.878 176.600 0.021 0.000 1.027 702 E CA -0.192 56.216 56.400 0.013 0.000 0.900 702 E CB 0.587 30.295 29.700 0.012 0.000 0.993 702 E HN 0.119 nan 8.360 nan 0.000 0.482 703 R N 1.663 122.181 120.500 0.030 0.000 2.500 703 R HA 0.307 4.648 4.340 0.002 0.000 0.277 703 R C -2.310 174.001 176.300 0.019 0.000 1.026 703 R CA -1.679 54.442 56.100 0.035 0.000 1.058 703 R CB 0.684 31.024 30.300 0.067 0.000 1.078 703 R HN 0.031 nan 8.270 nan 0.000 0.509 704 P HA 0.199 nan 4.420 nan 0.000 0.284 704 P C -0.349 176.932 177.300 -0.032 0.000 1.258 704 P CA -0.429 62.664 63.100 -0.012 0.000 0.824 704 P CB 0.952 32.639 31.700 -0.022 0.000 1.038 705 L N 1.082 122.319 121.223 0.024 0.000 2.470 705 L HA 0.140 4.481 4.340 0.002 0.000 0.243 705 L C 1.831 178.705 176.870 0.006 0.000 1.227 705 L CA -0.377 54.520 54.840 0.096 0.000 0.824 705 L CB -0.316 41.847 42.059 0.172 0.000 1.175 705 L HN 0.285 nan 8.230 nan 0.000 0.503 706 F N 0.264 120.286 119.950 0.120 0.000 2.367 706 F HA 0.037 4.565 4.527 0.002 0.000 0.298 706 F C -0.567 175.237 175.800 0.005 0.000 1.094 706 F CA 0.558 58.567 58.000 0.016 0.000 1.409 706 F CB -1.293 37.656 39.000 -0.085 0.000 1.064 706 F HN 0.385 nan 8.300 nan 0.000 0.528 707 P HA -0.229 nan 4.420 nan 0.000 0.216 707 P C 1.566 178.922 177.300 0.093 0.000 1.150 707 P CA 1.571 64.744 63.100 0.122 0.000 0.837 707 P CB -0.066 31.695 31.700 0.102 0.000 0.786 708 Q N -0.807 119.038 119.800 0.076 0.000 2.137 708 Q HA -0.081 4.261 4.340 0.002 0.000 0.198 708 Q C 2.080 178.110 176.000 0.050 0.000 0.960 708 Q CA 0.913 56.746 55.803 0.051 0.000 0.847 708 Q CB -0.363 28.395 28.738 0.033 0.000 0.915 708 Q HN 0.210 nan 8.270 nan 0.000 0.448 709 I N 0.620 121.214 120.570 0.039 0.000 2.113 709 I HA -0.310 3.861 4.170 0.002 0.000 0.238 709 I C 2.359 178.554 176.117 0.129 0.000 1.070 709 I CA 0.714 62.048 61.300 0.057 0.000 1.332 709 I CB -0.324 37.639 38.000 -0.062 0.000 1.044 709 I HN 0.294 nan 8.210 nan 0.000 0.402 710 L N 1.404 122.720 121.223 0.154 0.000 1.990 710 L HA -0.251 4.091 4.340 0.002 0.000 0.213 710 L C 2.615 179.539 176.870 0.090 0.000 1.072 710 L CA 2.390 57.305 54.840 0.125 0.000 0.755 710 L CB -0.957 41.160 42.059 0.096 0.000 0.889 710 L HN 0.244 nan 8.230 nan 0.000 0.432 711 A N -1.837 121.026 122.820 0.073 0.000 1.917 711 A HA -0.273 4.048 4.320 0.002 0.000 0.219 711 A C 2.501 180.116 177.584 0.053 0.000 1.182 711 A CA 2.200 54.269 52.037 0.055 0.000 0.633 711 A CB -1.187 17.841 19.000 0.047 0.000 0.819 711 A HN 0.571 nan 8.150 nan 0.000 0.448 712 S N -0.441 115.295 115.700 0.060 0.000 2.344 712 S HA -0.149 4.323 4.470 0.002 0.000 0.217 712 S C 1.904 176.538 174.600 0.058 0.000 1.033 712 S CA 1.481 59.713 58.200 0.053 0.000 1.017 712 S CB -0.537 62.697 63.200 0.056 0.000 0.941 712 S HN 0.487 nan 8.310 nan 0.000 0.430 713 I N 1.322 121.941 120.570 0.081 0.000 2.087 713 I HA -0.283 3.888 4.170 0.002 0.000 0.240 713 I C 2.675 178.826 176.117 0.057 0.000 1.054 713 I CA 2.150 63.498 61.300 0.080 0.000 1.311 713 I CB -0.634 37.441 38.000 0.125 0.000 1.024 713 I HN 0.511 nan 8.210 nan 0.000 0.402 714 E N 0.892 121.127 120.200 0.057 0.000 2.065 714 E HA -0.315 4.037 4.350 0.002 0.000 0.201 714 E C 2.143 178.762 176.600 0.032 0.000 1.016 714 E CA 2.121 58.546 56.400 0.042 0.000 0.818 714 E CB -0.190 29.534 29.700 0.041 0.000 0.749 714 E HN 0.363 nan 8.360 nan 0.000 0.453 715 L N 1.392 122.635 121.223 0.032 0.000 1.944 715 L HA -0.182 4.159 4.340 0.002 0.000 0.218 715 L C 1.716 178.599 176.870 0.022 0.000 1.075 715 L CA 2.060 56.915 54.840 0.025 0.000 0.767 715 L CB -1.235 40.839 42.059 0.025 0.000 0.890 715 L HN 0.356 nan 8.230 nan 0.000 0.434 716 L N -1.768 119.469 121.223 0.024 0.000 3.163 716 L HA 0.436 4.778 4.340 0.002 0.000 0.261 716 L C 0.947 177.827 176.870 0.017 0.000 1.313 716 L CA 1.012 55.864 54.840 0.019 0.000 1.111 716 L CB -1.506 40.565 42.059 0.019 0.000 1.511 716 L HN 0.338 nan 8.230 nan 0.000 0.419 717 A N 1.123 123.953 122.820 0.017 0.000 1.852 717 A HA 0.144 4.465 4.320 0.002 0.000 0.205 717 A C 2.166 179.757 177.584 0.011 0.000 1.757 717 A CA 0.260 52.306 52.037 0.014 0.000 1.088 717 A CB -0.078 18.933 19.000 0.018 0.000 1.079 717 A HN 0.499 nan 8.150 nan 0.000 0.524 718 R N 1.440 121.948 120.500 0.013 0.000 2.303 718 R HA -0.048 4.293 4.340 0.002 0.000 0.225 718 R C 0.613 176.918 176.300 0.009 0.000 1.114 718 R CA 1.574 57.681 56.100 0.011 0.000 1.007 718 R CB -0.711 29.596 30.300 0.012 0.000 0.861 718 R HN 0.430 nan 8.270 nan 0.000 0.471 719 S N -0.252 115.453 115.700 0.009 0.000 2.560 719 S HA 0.320 4.791 4.470 0.002 0.000 0.227 719 S C 0.521 175.124 174.600 0.005 0.000 1.280 719 S CA -0.771 57.434 58.200 0.007 0.000 1.260 719 S CB 0.456 63.660 63.200 0.007 0.000 1.002 719 S HN 0.146 nan 8.310 nan 0.000 0.509 720 L N -0.014 121.212 121.223 0.005 0.000 2.692 720 L HA 0.363 4.704 4.340 0.002 0.000 0.175 720 L C -1.288 175.584 176.870 0.003 0.000 1.112 720 L CA -0.082 54.760 54.840 0.003 0.000 0.908 720 L CB -2.048 40.012 42.059 0.002 0.000 1.672 720 L HN 0.138 nan 8.230 nan 0.000 0.500 721 P HA -0.221 nan 4.420 nan 0.000 0.223 721 P C 0.237 177.539 177.300 0.004 0.000 1.153 721 P CA 1.503 64.606 63.100 0.004 0.000 0.853 721 P CB -0.144 31.558 31.700 0.004 0.000 0.777 722 K N 0.000 120.402 120.400 0.003 0.000 2.780 722 K HA 0.000 4.321 4.320 0.002 0.000 0.191 722 K CA 0.000 56.289 56.287 0.003 0.000 0.838 722 K CB 0.000 32.502 32.500 0.003 0.000 1.064 722 K HN 0.000 nan 8.250 nan 0.000 0.543