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 2b0o_1_H DATA FIRST_RESID 424 DATA SEQUENCE LTKLLIAEVK SRPGNSQCCD CGAADPTWLS TNLGVLTCIQ CSGVHRELGV DATA SEQUENCE RFSRMQSLTL DLLGPSELLL ALNMGNTSFN EVMEAQLPSH GGPKPSAESD DATA SEQUENCE MGTRRDYIMA KYVEHRFARR XXXEPQRLWT AICNRDLLSV LEAFANGQDF DATA SEQUENCE GQPLPGXXXX XXEELVLHLA VKVANQASLP LVDFIIQNGG HLDAKAADGN DATA SEQUENCE TALHYAALYN QPDCLKLLLK GRALVGTVNE AGETALDIAR KKHHKECEEL DATA SEQUENCE LEQAQAGTFA FPLHVDYSWV I 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 424 L HA 0.000 nan 4.340 nan 0.000 0.249 424 L C 0.000 176.863 176.870 -0.012 0.000 1.165 424 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 424 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 425 T N 0.720 115.265 114.554 -0.015 0.000 2.812 425 T HA -0.045 4.304 4.350 -0.001 0.000 0.264 425 T C 1.517 176.203 174.700 -0.023 0.000 1.042 425 T CA 1.844 63.933 62.100 -0.019 0.000 1.140 425 T CB -0.142 68.714 68.868 -0.021 0.000 0.870 425 T HN 0.316 nan 8.240 nan 0.000 0.445 426 K N 0.965 121.352 120.400 -0.022 0.000 2.097 426 K HA 0.060 4.379 4.320 -0.001 0.000 0.206 426 K C 2.249 178.837 176.600 -0.021 0.000 1.049 426 K CA 0.854 57.126 56.287 -0.025 0.000 0.933 426 K CB -0.358 32.128 32.500 -0.023 0.000 0.717 426 K HN 0.275 nan 8.250 nan 0.000 0.442 427 L N 1.075 122.288 121.223 -0.017 0.000 2.012 427 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 427 L C 2.420 179.282 176.870 -0.014 0.000 1.073 427 L CA 1.283 56.115 54.840 -0.013 0.000 0.748 427 L CB -0.442 41.611 42.059 -0.010 0.000 0.891 427 L HN 0.208 nan 8.230 nan 0.000 0.431 428 L N -0.470 120.745 121.223 -0.014 0.000 1.989 428 L HA -0.275 4.065 4.340 -0.001 0.000 0.211 428 L C 2.501 179.360 176.870 -0.017 0.000 1.071 428 L CA 1.512 56.344 54.840 -0.013 0.000 0.749 428 L CB -0.510 41.542 42.059 -0.013 0.000 0.890 428 L HN 0.239 nan 8.230 nan 0.000 0.431 429 I N 0.004 120.560 120.570 -0.024 0.000 2.264 429 I HA -0.298 3.871 4.170 -0.001 0.000 0.248 429 I C 2.808 178.908 176.117 -0.029 0.000 1.111 429 I CA 1.184 62.465 61.300 -0.032 0.000 1.382 429 I CB -0.484 37.490 38.000 -0.044 0.000 1.060 429 I HN 0.218 nan 8.210 nan 0.000 0.418 430 A N 0.231 123.036 122.820 -0.024 0.000 1.902 430 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 430 A C 2.234 179.810 177.584 -0.014 0.000 1.181 430 A CA 1.884 53.910 52.037 -0.019 0.000 0.623 430 A CB -0.478 18.512 19.000 -0.016 0.000 0.818 430 A HN 0.343 nan 8.150 nan 0.000 0.443 431 E N -0.086 120.107 120.200 -0.011 0.000 2.051 431 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 431 E C 1.977 178.574 176.600 -0.005 0.000 0.991 431 E CA 1.311 57.707 56.400 -0.007 0.000 0.799 431 E CB -0.558 29.140 29.700 -0.005 0.000 0.748 431 E HN 0.231 nan 8.360 nan 0.000 0.449 432 V N 1.206 121.115 119.914 -0.008 0.000 2.252 432 V HA -0.320 3.800 4.120 -0.001 0.000 0.249 432 V C 2.154 178.244 176.094 -0.007 0.000 1.056 432 V CA 2.348 64.644 62.300 -0.007 0.000 1.022 432 V CB -0.446 31.368 31.823 -0.014 0.000 0.641 432 V HN 0.301 nan 8.190 nan 0.000 0.445 433 K N 0.606 120.999 120.400 -0.013 0.000 2.360 433 K HA -0.115 4.204 4.320 -0.001 0.000 0.201 433 K C 2.082 178.679 176.600 -0.004 0.000 1.046 433 K CA 1.573 57.853 56.287 -0.012 0.000 0.945 433 K CB -0.242 32.246 32.500 -0.021 0.000 0.750 433 K HN 0.687 nan 8.250 nan 0.000 0.464 434 S N 0.003 115.702 115.700 -0.002 0.000 2.524 434 S HA 0.095 4.565 4.470 -0.001 0.000 0.216 434 S C 0.777 175.382 174.600 0.008 0.000 0.987 434 S CA -0.427 57.775 58.200 0.003 0.000 0.909 434 S CB 0.098 63.299 63.200 0.001 0.000 0.781 434 S HN 0.050 nan 8.310 nan 0.000 0.521 435 R N 2.829 123.335 120.500 0.010 0.000 2.678 435 R HA 0.116 4.456 4.340 -0.001 0.000 0.264 435 R C -2.720 173.593 176.300 0.023 0.000 0.995 435 R CA -1.058 55.052 56.100 0.017 0.000 1.098 435 R CB -0.814 29.498 30.300 0.020 0.000 0.949 435 R HN 0.211 nan 8.270 nan 0.000 0.422 436 P HA -0.036 nan 4.420 nan 0.000 0.260 436 P C 0.619 177.944 177.300 0.041 0.000 1.185 436 P CA 1.086 64.205 63.100 0.031 0.000 0.763 436 P CB 0.353 32.072 31.700 0.033 0.000 0.776 437 G N 3.650 112.473 108.800 0.039 0.000 2.199 437 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.254 437 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.254 437 G C 1.092 176.018 174.900 0.042 0.000 0.982 437 G CA -0.049 45.079 45.100 0.047 0.000 0.632 437 G HN 0.459 nan 8.290 nan 0.000 0.529 438 N N 0.780 119.499 118.700 0.032 0.000 2.515 438 N HA 0.087 4.826 4.740 -0.001 0.000 0.185 438 N C 2.178 177.699 175.510 0.020 0.000 1.109 438 N CA 1.297 54.362 53.050 0.025 0.000 0.903 438 N CB 0.051 38.548 38.487 0.016 0.000 0.969 438 N HN 0.717 nan 8.380 nan 0.000 0.450 439 S N -1.356 114.357 115.700 0.021 0.000 2.575 439 S HA 0.173 4.642 4.470 -0.001 0.000 0.215 439 S C 0.509 175.123 174.600 0.023 0.000 0.966 439 S CA -0.187 58.024 58.200 0.017 0.000 0.911 439 S CB 0.290 63.498 63.200 0.013 0.000 0.780 439 S HN 0.128 nan 8.310 nan 0.000 0.514 440 Q N 0.435 120.254 119.800 0.031 0.000 2.375 440 Q HA 0.419 4.759 4.340 -0.001 0.000 0.271 440 Q C -1.016 175.013 176.000 0.048 0.000 1.074 440 Q CA -0.884 54.941 55.803 0.037 0.000 0.808 440 Q CB 2.181 30.941 28.738 0.036 0.000 1.327 440 Q HN 0.417 nan 8.270 nan 0.000 0.441 441 C N 1.335 120.667 119.300 0.053 0.000 2.596 441 C HA -0.009 4.450 4.460 -0.001 0.000 0.414 441 C C 2.224 177.269 174.990 0.092 0.000 1.396 441 C CA -0.176 58.882 59.018 0.068 0.000 1.698 441 C CB -0.572 27.210 27.740 0.070 0.000 2.572 441 C HN 1.160 nan 8.230 nan 0.000 0.604 442 C N 4.139 123.502 119.300 0.105 0.000 2.396 442 C HA -0.107 4.352 4.460 -0.001 0.000 0.277 442 C C 2.015 177.150 174.990 0.242 0.000 1.231 442 C CA 2.186 61.301 59.018 0.162 0.000 1.775 442 C CB -1.150 26.678 27.740 0.148 0.000 2.036 442 C HN 0.965 nan 8.230 nan 0.000 0.484 443 D N -1.463 119.095 120.400 0.264 0.000 2.380 443 D HA 0.081 4.720 4.640 -0.001 0.000 0.212 443 D C 1.685 178.091 176.300 0.176 0.000 1.021 443 D CA 1.324 55.538 54.000 0.358 0.000 0.884 443 D CB -0.197 40.900 40.800 0.495 0.000 1.001 443 D HN 0.745 nan 8.370 nan 0.000 0.506 444 C N -1.934 117.423 119.300 0.095 0.000 3.785 444 C HA 0.668 5.127 4.460 -0.001 0.000 0.312 444 C C 1.691 176.684 174.990 0.005 0.000 1.566 444 C CA 0.395 59.419 59.018 0.009 0.000 1.837 444 C CB 0.251 28.001 27.740 0.016 0.000 2.826 444 C HN 0.312 nan 8.230 nan 0.000 0.667 445 G N 1.563 110.382 108.800 0.032 0.000 2.184 445 G HA2 0.055 4.014 3.960 -0.001 0.000 0.264 445 G HA3 0.055 4.014 3.960 -0.001 0.000 0.264 445 G C 0.440 175.356 174.900 0.027 0.000 0.975 445 G CA 0.412 45.528 45.100 0.027 0.000 0.642 445 G HN 1.833 nan 8.290 nan 0.000 0.536 446 A N 0.153 122.992 122.820 0.031 0.000 2.561 446 A HA 0.640 4.959 4.320 -0.001 0.000 0.234 446 A C 1.190 178.795 177.584 0.034 0.000 1.055 446 A CA 1.103 53.158 52.037 0.031 0.000 0.756 446 A CB 0.186 19.208 19.000 0.037 0.000 0.986 446 A HN 2.165 nan 8.150 nan 0.000 0.505 447 A N 2.819 125.655 122.820 0.028 0.000 2.477 447 A HA 0.445 4.765 4.320 -0.001 0.000 0.246 447 A C 0.319 177.920 177.584 0.029 0.000 1.078 447 A CA 0.323 52.375 52.037 0.025 0.000 0.770 447 A CB -0.174 18.837 19.000 0.019 0.000 1.011 447 A HN 1.149 nan 8.150 nan 0.000 0.494 448 D N 0.456 120.871 120.400 0.024 0.000 2.828 448 D HA -0.106 4.533 4.640 -0.001 0.000 0.241 448 D C -2.283 174.034 176.300 0.029 0.000 1.142 448 D CA 1.058 55.069 54.000 0.019 0.000 0.755 448 D CB -1.628 39.179 40.800 0.012 0.000 1.014 448 D HN 0.540 nan 8.370 nan 0.000 0.420 449 P HA 0.066 nan 4.420 nan 0.000 0.271 449 P C 0.809 178.126 177.300 0.028 0.000 1.216 449 P CA 0.135 63.273 63.100 0.064 0.000 0.776 449 P CB 0.927 32.662 31.700 0.059 0.000 0.881 450 T N -2.500 112.069 114.554 0.025 0.000 3.144 450 T HA 0.212 4.562 4.350 -0.001 0.000 0.290 450 T C -0.427 174.107 174.700 -0.276 0.000 0.966 450 T CA -0.351 61.665 62.100 -0.139 0.000 0.907 450 T CB -0.449 68.284 68.868 -0.224 0.000 1.152 450 T HN 0.237 nan 8.240 nan 0.000 0.532 451 W N 2.006 123.270 121.300 -0.060 0.000 2.349 451 W HA 0.695 5.356 4.660 0.001 0.000 0.309 451 W C -0.459 175.996 176.519 -0.106 0.000 1.083 451 W CA -1.384 55.914 57.345 -0.079 0.000 1.224 451 W CB 1.153 30.559 29.460 -0.090 0.000 1.256 451 W HN 0.092 nan 8.180 nan 0.000 0.461 452 L N 3.917 125.187 121.223 0.079 0.000 2.276 452 L HA 0.429 4.768 4.340 -0.001 0.000 0.286 452 L C 0.353 177.232 176.870 0.015 0.000 1.061 452 L CA -0.012 54.837 54.840 0.014 0.000 0.807 452 L CB 1.313 43.363 42.059 -0.016 0.000 1.177 452 L HN 0.280 nan 8.230 nan 0.000 0.429 453 S N 2.289 117.961 115.700 -0.046 0.000 2.416 453 S HA 0.137 4.606 4.470 -0.001 0.000 0.302 453 S C 1.385 175.982 174.600 -0.005 0.000 1.120 453 S CA 0.072 58.251 58.200 -0.035 0.000 1.067 453 S CB -0.034 63.124 63.200 -0.071 0.000 1.057 453 S HN 0.895 nan 8.310 nan 0.000 0.518 454 T N 2.150 116.710 114.554 0.009 0.000 2.951 454 T HA -0.121 4.229 4.350 -0.001 0.000 0.268 454 T C 1.529 176.237 174.700 0.013 0.000 1.073 454 T CA 1.107 63.212 62.100 0.009 0.000 1.134 454 T CB -0.366 68.506 68.868 0.005 0.000 0.884 454 T HN 0.729 nan 8.240 nan 0.000 0.479 455 N N 1.246 119.950 118.700 0.006 0.000 2.463 455 N HA 0.065 4.804 4.740 -0.001 0.000 0.181 455 N C 1.574 177.108 175.510 0.041 0.000 1.078 455 N CA 0.381 53.418 53.050 -0.022 0.000 0.902 455 N CB -0.219 38.221 38.487 -0.080 0.000 0.970 455 N HN 0.435 nan 8.380 nan 0.000 0.451 456 L N -1.216 120.064 121.223 0.096 0.000 2.609 456 L HA 0.348 4.687 4.340 -0.001 0.000 0.230 456 L C 0.992 177.945 176.870 0.139 0.000 1.064 456 L CA 0.431 55.394 54.840 0.205 0.000 0.873 456 L CB 0.102 42.253 42.059 0.153 0.000 1.139 456 L HN 0.244 nan 8.230 nan 0.000 0.490 457 G N 1.392 110.219 108.800 0.045 0.000 2.171 457 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.238 457 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.238 457 G C -0.352 174.525 174.900 -0.039 0.000 1.039 457 G CA 0.135 45.250 45.100 0.026 0.000 0.759 457 G HN 0.095 nan 8.290 nan 0.000 0.501 458 V N 0.546 120.392 119.914 -0.115 0.000 2.823 458 V HA 0.762 4.882 4.120 -0.001 0.000 0.312 458 V C 0.222 176.252 176.094 -0.106 0.000 1.072 458 V CA -0.990 61.209 62.300 -0.170 0.000 0.937 458 V CB 2.054 33.607 31.823 -0.450 0.000 1.013 458 V HN 0.334 nan 8.190 nan 0.000 0.430 459 L N 4.510 125.697 121.223 -0.060 0.000 2.313 459 L HA 0.720 5.059 4.340 -0.001 0.000 0.283 459 L C 0.124 176.990 176.870 -0.007 0.000 1.013 459 L CA -0.329 54.496 54.840 -0.024 0.000 0.816 459 L CB 1.932 43.989 42.059 -0.002 0.000 1.236 459 L HN 0.795 nan 8.230 nan 0.000 0.419 460 T N -1.259 113.298 114.554 0.004 0.000 2.926 460 T HA 0.543 4.893 4.350 -0.001 0.000 0.289 460 T C 0.262 175.041 174.700 0.131 0.000 1.054 460 T CA -0.839 61.274 62.100 0.022 0.000 1.015 460 T CB 1.770 70.569 68.868 -0.116 0.000 1.167 460 T HN 0.762 nan 8.240 nan 0.000 0.526 461 C N 0.826 120.188 119.300 0.103 0.000 2.480 461 C HA 0.566 5.026 4.460 -0.001 0.000 0.344 461 C C 2.019 177.043 174.990 0.057 0.000 1.380 461 C CA -0.842 58.259 59.018 0.138 0.000 2.386 461 C CB -1.083 26.704 27.740 0.079 0.000 2.210 461 C HN 0.990 nan 8.230 nan 0.000 0.640 462 I N 0.819 121.410 120.570 0.035 0.000 2.353 462 I HA -0.169 4.001 4.170 -0.001 0.000 0.248 462 I C 2.742 178.726 176.117 -0.222 0.000 1.119 462 I CA 1.527 62.704 61.300 -0.205 0.000 1.417 462 I CB -0.283 37.703 38.000 -0.023 0.000 1.078 462 I HN 0.785 nan 8.210 nan 0.000 0.421 463 Q N -0.443 119.302 119.800 -0.091 0.000 2.119 463 Q HA -0.199 4.140 4.340 -0.001 0.000 0.201 463 Q C 2.431 178.399 176.000 -0.054 0.000 0.972 463 Q CA 1.770 57.533 55.803 -0.067 0.000 0.847 463 Q CB -0.131 28.595 28.738 -0.019 0.000 0.903 463 Q HN 0.570 nan 8.270 nan 0.000 0.433 464 C N 0.540 119.826 119.300 -0.024 0.000 2.457 464 C HA -0.079 4.381 4.460 -0.001 0.000 0.278 464 C C 3.161 178.160 174.990 0.014 0.000 1.309 464 C CA 1.007 60.057 59.018 0.054 0.000 1.735 464 C CB -0.897 26.904 27.740 0.102 0.000 1.992 464 C HN 0.662 nan 8.230 nan 0.000 0.493 465 S N 1.396 116.988 115.700 -0.180 0.000 2.383 465 S HA -0.082 4.387 4.470 -0.001 0.000 0.229 465 S C 1.995 176.449 174.600 -0.243 0.000 1.030 465 S CA 1.781 59.797 58.200 -0.306 0.000 1.002 465 S CB -0.961 61.842 63.200 -0.661 0.000 0.829 465 S HN 0.594 nan 8.310 nan 0.000 0.467 466 G N 1.354 110.002 108.800 -0.253 0.000 2.418 466 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.217 466 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.217 466 G C 1.445 176.294 174.900 -0.086 0.000 1.158 466 G CA 1.009 45.999 45.100 -0.185 0.000 0.771 466 G HN 0.500 nan 8.290 nan 0.000 0.545 467 V N 0.332 120.225 119.914 -0.036 0.000 2.307 467 V HA -0.193 3.926 4.120 -0.001 0.000 0.245 467 V C 2.450 178.520 176.094 -0.040 0.000 1.045 467 V CA 1.819 64.105 62.300 -0.023 0.000 1.024 467 V CB -0.800 31.029 31.823 0.009 0.000 0.651 467 V HN 0.449 nan 8.190 nan 0.000 0.449 468 H N 0.091 119.080 119.070 -0.136 0.000 2.319 468 H HA -0.210 4.346 4.556 -0.001 0.000 0.299 468 H C 2.630 177.893 175.328 -0.108 0.000 1.092 468 H CA 2.329 58.278 56.048 -0.165 0.000 1.302 468 H CB 0.028 29.675 29.762 -0.192 0.000 1.373 468 H HN 0.284 nan 8.280 nan 0.000 0.497 469 R N 1.165 121.679 120.500 0.023 0.000 2.096 469 R HA -0.150 4.190 4.340 -0.001 0.000 0.240 469 R C 1.937 178.232 176.300 -0.009 0.000 1.139 469 R CA 1.788 57.881 56.100 -0.011 0.000 0.952 469 R CB -0.024 30.239 30.300 -0.062 0.000 0.854 469 R HN 0.433 nan 8.270 nan 0.000 0.436 470 E N 0.213 120.396 120.200 -0.028 0.000 2.347 470 E HA -0.112 4.237 4.350 -0.001 0.000 0.196 470 E C 1.883 178.469 176.600 -0.024 0.000 1.008 470 E CA 0.505 56.888 56.400 -0.028 0.000 0.852 470 E CB 0.063 29.739 29.700 -0.040 0.000 0.783 470 E HN 0.427 nan 8.360 nan 0.000 0.505 471 L N 0.075 121.276 121.223 -0.038 0.000 2.201 471 L HA -0.041 4.298 4.340 -0.001 0.000 0.212 471 L C 1.222 178.188 176.870 0.159 0.000 1.105 471 L CA 0.700 55.525 54.840 -0.025 0.000 0.775 471 L CB -0.715 41.269 42.059 -0.125 0.000 0.913 471 L HN 0.181 nan 8.230 nan 0.000 0.440 472 G N -0.940 107.928 108.800 0.113 0.000 2.663 472 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.686 472 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.686 472 G C 0.280 175.233 174.900 0.087 0.000 1.288 472 G CA -0.354 44.807 45.100 0.101 0.000 0.836 472 G HN 0.051 nan 8.290 nan 0.000 0.584 473 V N -1.801 118.122 119.914 0.016 0.000 2.759 473 V HA -0.049 4.070 4.120 -0.001 0.000 0.256 473 V C 2.679 178.722 176.094 -0.084 0.000 1.080 473 V CA 2.434 64.721 62.300 -0.023 0.000 1.101 473 V CB -0.661 31.139 31.823 -0.040 0.000 0.698 473 V HN 0.694 nan 8.190 nan 0.000 0.477 474 R N 0.331 120.733 120.500 -0.164 0.000 2.105 474 R HA 0.026 4.365 4.340 -0.001 0.000 0.239 474 R C 1.874 177.895 176.300 -0.465 0.000 1.135 474 R CA 2.373 58.242 56.100 -0.385 0.000 0.967 474 R CB -0.796 29.126 30.300 -0.630 0.000 0.861 474 R HN 0.655 nan 8.270 nan 0.000 0.442 475 F N -2.200 117.747 119.950 -0.004 0.000 2.343 475 F HA 0.286 4.813 4.527 -0.001 0.000 0.286 475 F C 0.721 176.530 175.800 0.015 0.000 1.057 475 F CA 0.199 58.216 58.000 0.028 0.000 1.365 475 F CB 0.330 39.323 39.000 -0.012 0.000 1.114 475 F HN -0.189 nan 8.300 nan 0.000 0.545 476 S N -0.370 115.423 115.700 0.156 0.000 2.548 476 S HA 0.508 4.977 4.470 -0.001 0.000 0.278 476 S C -1.379 173.264 174.600 0.071 0.000 1.150 476 S CA -0.816 57.452 58.200 0.112 0.000 0.907 476 S CB 0.979 64.277 63.200 0.164 0.000 1.108 476 S HN 0.125 nan 8.310 nan 0.000 0.459 477 R N 3.520 124.048 120.500 0.047 0.000 2.371 477 R HA 0.436 4.775 4.340 -0.001 0.000 0.312 477 R C -0.905 175.423 176.300 0.045 0.000 0.980 477 R CA -0.806 55.314 56.100 0.033 0.000 0.867 477 R CB 1.214 31.520 30.300 0.011 0.000 1.163 477 R HN 0.442 nan 8.270 nan 0.000 0.492 478 M N 2.789 122.427 119.600 0.063 0.000 2.144 478 M HA 0.301 4.780 4.480 -0.001 0.000 0.356 478 M C -0.105 176.315 176.300 0.201 0.000 1.217 478 M CA 0.031 55.400 55.300 0.115 0.000 1.087 478 M CB 1.151 33.795 32.600 0.074 0.000 1.609 478 M HN 0.431 nan 8.290 nan 0.000 0.467 479 Q N 0.606 120.538 119.800 0.221 0.000 2.397 479 Q HA 0.387 4.727 4.340 -0.001 0.000 0.275 479 Q C -0.818 175.203 176.000 0.036 0.000 1.090 479 Q CA -0.594 55.309 55.803 0.168 0.000 0.809 479 Q CB 2.947 31.715 28.738 0.049 0.000 1.362 479 Q HN 0.682 nan 8.270 nan 0.000 0.431 480 S N 1.799 117.323 115.700 -0.294 0.000 2.448 480 S HA 0.077 4.546 4.470 -0.001 0.000 0.279 480 S C 1.030 175.360 174.600 -0.449 0.000 1.195 480 S CA -0.426 57.258 58.200 -0.860 0.000 1.051 480 S CB 0.237 62.725 63.200 -1.187 0.000 0.948 480 S HN 0.574 nan 8.310 nan 0.000 0.493 481 L N 5.663 126.651 121.223 -0.391 0.000 2.129 481 L HA -0.079 4.260 4.340 -0.001 0.000 0.212 481 L C 2.724 179.460 176.870 -0.223 0.000 1.087 481 L CA 2.599 57.296 54.840 -0.238 0.000 0.757 481 L CB -1.032 40.910 42.059 -0.195 0.000 0.896 481 L HN 0.957 nan 8.230 nan 0.000 0.434 482 T N -5.847 108.530 114.554 -0.295 0.000 3.023 482 T HA 0.099 4.449 4.350 -0.001 0.000 0.249 482 T C 1.701 176.288 174.700 -0.188 0.000 1.050 482 T CA 0.301 62.274 62.100 -0.212 0.000 1.088 482 T CB -0.128 68.623 68.868 -0.194 0.000 0.946 482 T HN 0.239 nan 8.240 nan 0.000 0.480 483 L N 0.428 121.502 121.223 -0.249 0.000 2.470 483 L HA 0.400 4.739 4.340 -0.001 0.000 0.219 483 L C 0.262 177.059 176.870 -0.122 0.000 1.071 483 L CA 0.055 54.795 54.840 -0.167 0.000 0.850 483 L CB -0.012 41.948 42.059 -0.165 0.000 1.040 483 L HN 0.151 nan 8.230 nan 0.000 0.475 484 D N 0.500 120.812 120.400 -0.146 0.000 2.253 484 D HA 0.312 4.952 4.640 -0.001 0.000 0.249 484 D C -0.541 175.719 176.300 -0.066 0.000 1.049 484 D CA -0.378 53.573 54.000 -0.080 0.000 0.929 484 D CB 2.422 43.185 40.800 -0.060 0.000 1.176 484 D HN -0.237 nan 8.370 nan 0.000 0.437 485 L N 1.903 123.103 121.223 -0.039 0.000 2.325 485 L HA 0.223 4.562 4.340 -0.001 0.000 0.284 485 L C -0.704 176.148 176.870 -0.029 0.000 1.089 485 L CA 0.164 54.985 54.840 -0.032 0.000 0.836 485 L CB -0.140 41.907 42.059 -0.020 0.000 1.184 485 L HN 0.151 nan 8.230 nan 0.000 0.444 486 L N 3.905 125.107 121.223 -0.035 0.000 2.334 486 L HA 0.761 5.100 4.340 -0.001 0.000 0.276 486 L C 0.635 177.491 176.870 -0.023 0.000 1.014 486 L CA -0.514 54.309 54.840 -0.029 0.000 0.815 486 L CB 1.747 43.783 42.059 -0.038 0.000 1.268 486 L HN 0.627 nan 8.230 nan 0.000 0.428 487 G N 0.897 109.687 108.800 -0.017 0.000 2.537 487 G HA2 0.478 4.438 3.960 -0.001 0.000 0.323 487 G HA3 0.478 4.438 3.960 -0.001 0.000 0.323 487 G C -2.138 172.755 174.900 -0.012 0.000 1.207 487 G CA -1.369 43.722 45.100 -0.014 0.000 0.976 487 G HN 0.379 nan 8.290 nan 0.000 0.487 488 P HA -0.271 nan 4.420 nan 0.000 0.222 488 P C 2.198 179.495 177.300 -0.004 0.000 1.154 488 P CA 1.893 64.989 63.100 -0.007 0.000 0.874 488 P CB 0.176 31.873 31.700 -0.006 0.000 0.787 489 S N -0.383 115.314 115.700 -0.005 0.000 2.456 489 S HA -0.268 4.202 4.470 -0.001 0.000 0.232 489 S C 1.718 176.316 174.600 -0.004 0.000 1.046 489 S CA 1.974 60.172 58.200 -0.005 0.000 1.175 489 S CB -0.935 62.261 63.200 -0.007 0.000 1.129 489 S HN 0.270 nan 8.310 nan 0.000 0.420 490 E N 0.254 120.451 120.200 -0.006 0.000 2.455 490 E HA -0.058 4.291 4.350 -0.001 0.000 0.202 490 E C 1.237 177.835 176.600 -0.003 0.000 1.045 490 E CA 0.607 57.004 56.400 -0.006 0.000 0.872 490 E CB -0.113 29.582 29.700 -0.009 0.000 0.792 490 E HN 0.461 nan 8.360 nan 0.000 0.542 491 L N 0.201 121.423 121.223 -0.002 0.000 2.857 491 L HA 0.089 4.428 4.340 -0.001 0.000 0.249 491 L C 1.311 178.186 176.870 0.008 0.000 1.172 491 L CA -0.384 54.456 54.840 -0.001 0.000 0.980 491 L CB 0.286 42.340 42.059 -0.008 0.000 1.299 491 L HN 0.145 nan 8.230 nan 0.000 0.535 492 L N 0.101 121.332 121.223 0.013 0.000 1.943 492 L HA -0.211 4.129 4.340 -0.001 0.000 0.215 492 L C 2.226 179.115 176.870 0.032 0.000 1.074 492 L CA 1.997 56.849 54.840 0.020 0.000 0.759 492 L CB -0.523 41.549 42.059 0.021 0.000 0.888 492 L HN 0.128 nan 8.230 nan 0.000 0.433 493 L N -0.269 120.983 121.223 0.048 0.000 2.013 493 L HA -0.206 4.134 4.340 -0.001 0.000 0.212 493 L C 2.730 179.633 176.870 0.055 0.000 1.073 493 L CA 2.143 57.026 54.840 0.073 0.000 0.753 493 L CB -1.990 40.137 42.059 0.113 0.000 0.890 493 L HN 0.440 nan 8.230 nan 0.000 0.432 494 A N -0.471 122.371 122.820 0.037 0.000 1.892 494 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 494 A C 2.315 179.912 177.584 0.022 0.000 1.188 494 A CA 1.860 53.911 52.037 0.023 0.000 0.631 494 A CB -0.831 18.173 19.000 0.007 0.000 0.822 494 A HN 0.441 nan 8.150 nan 0.000 0.447 495 L N -0.411 120.822 121.223 0.017 0.000 2.265 495 L HA -0.157 4.183 4.340 -0.001 0.000 0.215 495 L C 1.784 178.665 176.870 0.019 0.000 1.117 495 L CA 1.177 56.025 54.840 0.014 0.000 0.782 495 L CB -0.385 41.680 42.059 0.010 0.000 0.914 495 L HN 0.461 nan 8.230 nan 0.000 0.441 496 N N -1.614 117.101 118.700 0.025 0.000 2.220 496 N HA 0.087 4.826 4.740 -0.001 0.000 0.195 496 N C 1.105 176.633 175.510 0.029 0.000 1.123 496 N CA 0.152 53.216 53.050 0.022 0.000 0.874 496 N CB 0.772 39.270 38.487 0.019 0.000 0.995 496 N HN 0.214 nan 8.380 nan 0.000 0.498 497 M N 0.040 119.668 119.600 0.047 0.000 2.371 497 M HA 0.439 4.918 4.480 -0.001 0.000 0.183 497 M C -0.219 176.129 176.300 0.079 0.000 1.550 497 M CA 0.670 56.017 55.300 0.078 0.000 1.726 497 M CB 0.184 32.858 32.600 0.123 0.000 0.963 497 M HN 0.055 nan 8.290 nan 0.000 0.795 498 G N 0.720 109.569 108.800 0.081 0.000 2.587 498 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.686 498 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.686 498 G C -0.510 174.458 174.900 0.113 0.000 1.236 498 G CA -0.191 44.952 45.100 0.071 0.000 0.820 498 G HN 0.612 nan 8.290 nan 0.000 0.645 499 N N -0.376 118.379 118.700 0.091 0.000 2.188 499 N HA -0.067 4.672 4.740 -0.001 0.000 0.184 499 N C 2.478 178.095 175.510 0.177 0.000 1.018 499 N CA 2.035 55.162 53.050 0.129 0.000 0.858 499 N CB -0.322 38.221 38.487 0.093 0.000 0.989 499 N HN 0.632 nan 8.380 nan 0.000 0.426 500 T N 0.335 114.963 114.554 0.124 0.000 2.701 500 T HA -0.029 4.320 4.350 -0.001 0.000 0.263 500 T C 2.135 176.903 174.700 0.115 0.000 1.040 500 T CA 1.257 63.421 62.100 0.106 0.000 1.147 500 T CB -0.352 68.558 68.868 0.069 0.000 0.865 500 T HN 0.149 nan 8.240 nan 0.000 0.426 501 S N 1.113 116.879 115.700 0.109 0.000 2.359 501 S HA -0.119 4.351 4.470 -0.001 0.000 0.222 501 S C 1.655 176.332 174.600 0.128 0.000 1.038 501 S CA 1.356 59.612 58.200 0.093 0.000 1.051 501 S CB -0.671 62.575 63.200 0.077 0.000 0.944 501 S HN 0.451 nan 8.310 nan 0.000 0.433 502 F N 3.070 123.045 119.950 0.041 0.000 2.043 502 F HA -0.234 4.293 4.527 -0.000 0.000 0.297 502 F C 2.136 177.974 175.800 0.062 0.000 1.118 502 F CA 1.761 59.799 58.000 0.062 0.000 1.202 502 F CB -0.456 38.610 39.000 0.111 0.000 0.965 502 F HN 0.144 nan 8.300 nan 0.000 0.482 503 N N 0.497 119.375 118.700 0.297 0.000 2.244 503 N HA -0.154 4.586 4.740 -0.001 0.000 0.183 503 N C 1.711 177.256 175.510 0.060 0.000 1.016 503 N CA 1.314 54.472 53.050 0.181 0.000 0.866 503 N CB -0.449 38.166 38.487 0.213 0.000 0.980 503 N HN 0.506 nan 8.380 nan 0.000 0.430 504 E N -0.047 120.182 120.200 0.048 0.000 2.171 504 E HA -0.123 4.227 4.350 -0.001 0.000 0.197 504 E C 1.593 178.179 176.600 -0.024 0.000 0.997 504 E CA 0.871 57.281 56.400 0.016 0.000 0.810 504 E CB 0.206 29.917 29.700 0.018 0.000 0.738 504 E HN 0.131 nan 8.360 nan 0.000 0.467 505 V N 0.372 120.238 119.914 -0.081 0.000 2.426 505 V HA -0.122 3.997 4.120 -0.001 0.000 0.242 505 V C 1.965 177.969 176.094 -0.150 0.000 1.036 505 V CA 0.994 63.217 62.300 -0.128 0.000 1.044 505 V CB -0.065 31.644 31.823 -0.191 0.000 0.688 505 V HN 0.291 nan 8.190 nan 0.000 0.462 506 M N -0.440 119.024 119.600 -0.228 0.000 2.541 506 M HA 0.111 4.590 4.480 -0.001 0.000 0.252 506 M C 1.216 177.508 176.300 -0.014 0.000 1.125 506 M CA 1.074 56.237 55.300 -0.228 0.000 1.091 506 M CB -0.472 31.833 32.600 -0.492 0.000 1.420 506 M HN 0.411 nan 8.290 nan 0.000 0.486 507 E N -0.428 119.795 120.200 0.038 0.000 2.660 507 E HA 0.293 4.642 4.350 -0.001 0.000 0.216 507 E C 1.586 178.234 176.600 0.080 0.000 0.986 507 E CA -0.018 56.445 56.400 0.106 0.000 1.037 507 E CB 0.444 30.211 29.700 0.112 0.000 1.041 507 E HN 0.277 nan 8.360 nan 0.000 0.480 508 A N 2.321 125.170 122.820 0.047 0.000 1.923 508 A HA -0.294 4.025 4.320 -0.001 0.000 0.222 508 A C 1.869 179.488 177.584 0.058 0.000 1.258 508 A CA 1.910 53.969 52.037 0.036 0.000 0.670 508 A CB -0.530 18.477 19.000 0.012 0.000 0.834 508 A HN 0.383 nan 8.150 nan 0.000 0.470 509 Q N -1.001 118.857 119.800 0.097 0.000 2.553 509 Q HA 0.636 4.976 4.340 -0.001 0.000 0.395 509 Q C -0.792 175.307 176.000 0.164 0.000 0.971 509 Q CA -0.446 55.422 55.803 0.109 0.000 1.090 509 Q CB -0.046 28.746 28.738 0.090 0.000 1.328 509 Q HN 0.385 nan 8.270 nan 0.000 0.413 510 L N 1.945 123.228 121.223 0.100 0.000 2.296 510 L HA 0.570 4.909 4.340 -0.001 0.000 0.286 510 L C -2.325 174.545 176.870 0.000 0.000 1.023 510 L CA -1.586 53.258 54.840 0.006 0.000 0.812 510 L CB 0.925 42.917 42.059 -0.111 0.000 1.223 510 L HN 0.211 nan 8.230 nan 0.000 0.421 511 P HA 0.341 nan 4.420 nan 0.000 0.318 511 P C -0.041 177.257 177.300 -0.003 0.000 1.309 511 P CA -0.492 62.614 63.100 0.011 0.000 0.736 511 P CB 0.701 32.417 31.700 0.026 0.000 1.440 512 S N -3.343 112.369 115.700 0.021 0.000 2.566 512 S HA 0.010 4.480 4.470 -0.001 0.000 0.234 512 S C 1.489 176.144 174.600 0.092 0.000 1.075 512 S CA 0.179 58.400 58.200 0.034 0.000 0.926 512 S CB -0.389 62.829 63.200 0.029 0.000 0.811 512 S HN 0.505 nan 8.310 nan 0.000 0.518 513 H N -1.128 117.923 119.070 -0.031 0.000 2.521 513 H HA 0.260 4.815 4.556 -0.001 0.000 0.267 513 H C 1.897 177.208 175.328 -0.028 0.000 0.963 513 H CA 0.698 56.728 56.048 -0.030 0.000 1.175 513 H CB 0.120 29.870 29.762 -0.020 0.000 1.450 513 H HN 0.468 nan 8.280 nan 0.000 0.472 514 G N 0.704 109.493 108.800 -0.018 0.000 2.625 514 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.214 514 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.214 514 G C 0.822 175.684 174.900 -0.064 0.000 1.132 514 G CA 0.418 45.480 45.100 -0.064 0.000 0.782 514 G HN 0.366 nan 8.290 nan 0.000 0.538 515 G N 0.788 109.551 108.800 -0.062 0.000 2.414 515 G HA2 0.348 4.307 3.960 -0.001 0.000 0.236 515 G HA3 0.348 4.307 3.960 -0.001 0.000 0.236 515 G C -0.635 174.194 174.900 -0.118 0.000 1.293 515 G CA -0.487 44.564 45.100 -0.082 0.000 0.869 515 G HN 0.121 nan 8.290 nan 0.000 0.556 516 P HA 0.079 nan 4.420 nan 0.000 0.249 516 P C 0.492 177.623 177.300 -0.281 0.000 1.229 516 P CA 0.111 63.168 63.100 -0.071 0.000 0.788 516 P CB 0.312 32.089 31.700 0.129 0.000 1.072 517 K N 2.690 122.761 120.400 -0.549 0.000 2.436 517 K HA 0.116 4.436 4.320 -0.001 0.000 0.282 517 K C -1.845 174.433 176.600 -0.536 0.000 1.044 517 K CA -1.460 54.217 56.287 -1.018 0.000 1.028 517 K CB 0.180 32.196 32.500 -0.806 0.000 0.919 517 K HN 0.062 nan 8.250 nan 0.000 0.474 518 P HA -0.013 nan 4.420 nan 0.000 0.272 518 P C -0.789 176.419 177.300 -0.154 0.000 1.230 518 P CA -0.311 62.663 63.100 -0.211 0.000 0.788 518 P CB 1.027 32.658 31.700 -0.116 0.000 0.949 519 S N -0.328 115.320 115.700 -0.087 0.000 2.767 519 S HA 0.564 5.034 4.470 -0.001 0.000 0.300 519 S C 1.441 176.025 174.600 -0.026 0.000 1.123 519 S CA -0.197 57.972 58.200 -0.052 0.000 0.992 519 S CB 0.766 63.943 63.200 -0.037 0.000 1.138 519 S HN 0.487 nan 8.310 nan 0.000 0.550 520 A N 0.220 123.034 122.820 -0.010 0.000 1.986 520 A HA -0.088 4.232 4.320 -0.001 0.000 0.220 520 A C 1.574 179.159 177.584 0.002 0.000 1.171 520 A CA 1.490 53.529 52.037 0.004 0.000 0.640 520 A CB -0.754 18.252 19.000 0.009 0.000 0.811 520 A HN 0.869 nan 8.150 nan 0.000 0.451 521 E N 0.150 120.347 120.200 -0.004 0.000 2.548 521 E HA 0.165 4.515 4.350 -0.001 0.000 0.206 521 E C -0.293 176.302 176.600 -0.008 0.000 1.005 521 E CA -0.290 56.108 56.400 -0.003 0.000 0.951 521 E CB 0.425 30.125 29.700 -0.001 0.000 1.035 521 E HN 0.429 nan 8.360 nan 0.000 0.470 522 S N 2.684 118.375 115.700 -0.014 0.000 2.569 522 S HA -0.034 4.435 4.470 -0.001 0.000 0.274 522 S C 0.347 174.943 174.600 -0.006 0.000 1.353 522 S CA -0.192 57.998 58.200 -0.017 0.000 1.023 522 S CB 0.453 63.636 63.200 -0.029 0.000 0.876 522 S HN 0.333 nan 8.310 nan 0.000 0.540 523 D N 0.903 121.300 120.400 -0.005 0.000 2.363 523 D HA -0.012 4.628 4.640 -0.001 0.000 0.240 523 D C 1.057 177.361 176.300 0.007 0.000 1.236 523 D CA -0.494 53.506 54.000 -0.000 0.000 0.927 523 D CB 0.343 41.143 40.800 -0.001 0.000 1.150 523 D HN 0.236 nan 8.370 nan 0.000 0.458 524 M N 0.809 120.413 119.600 0.006 0.000 2.213 524 M HA -0.025 4.454 4.480 -0.001 0.000 0.263 524 M C 2.038 178.349 176.300 0.018 0.000 1.062 524 M CA 1.433 56.739 55.300 0.010 0.000 1.105 524 M CB -1.408 31.193 32.600 0.002 0.000 1.385 524 M HN 0.749 nan 8.290 nan 0.000 0.417 525 G N -0.895 107.914 108.800 0.015 0.000 2.404 525 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.215 525 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.215 525 G C 1.487 176.409 174.900 0.036 0.000 1.174 525 G CA 1.393 46.504 45.100 0.020 0.000 0.780 525 G HN 0.388 nan 8.290 nan 0.000 0.537 526 T N 0.162 114.736 114.554 0.033 0.000 2.665 526 T HA -0.152 4.197 4.350 -0.001 0.000 0.268 526 T C 2.339 177.090 174.700 0.085 0.000 1.035 526 T CA 1.526 63.653 62.100 0.045 0.000 1.151 526 T CB -0.137 68.738 68.868 0.012 0.000 0.862 526 T HN 0.275 nan 8.240 nan 0.000 0.438 527 R N 0.447 120.990 120.500 0.072 0.000 2.066 527 R HA 0.004 4.343 4.340 -0.001 0.000 0.232 527 R C 2.688 179.072 176.300 0.140 0.000 1.131 527 R CA 1.349 57.514 56.100 0.108 0.000 0.955 527 R CB -0.138 30.203 30.300 0.067 0.000 0.851 527 R HN 0.233 nan 8.270 nan 0.000 0.432 528 R N 0.325 120.874 120.500 0.082 0.000 2.073 528 R HA -0.150 4.190 4.340 -0.001 0.000 0.234 528 R C 1.526 177.866 176.300 0.068 0.000 1.134 528 R CA 2.225 58.357 56.100 0.054 0.000 0.952 528 R CB -0.200 30.111 30.300 0.019 0.000 0.850 528 R HN 0.244 nan 8.270 nan 0.000 0.433 529 D N -0.653 119.798 120.400 0.084 0.000 2.123 529 D HA -0.216 4.424 4.640 -0.001 0.000 0.196 529 D C 1.528 177.931 176.300 0.171 0.000 0.992 529 D CA 1.203 55.261 54.000 0.096 0.000 0.833 529 D CB -0.380 40.478 40.800 0.095 0.000 0.954 529 D HN 0.314 nan 8.370 nan 0.000 0.455 530 Y N 0.931 121.297 120.300 0.111 0.000 2.200 530 Y HA -0.062 4.487 4.550 -0.001 0.000 0.290 530 Y C 2.121 178.162 175.900 0.235 0.000 1.137 530 Y CA 1.104 59.319 58.100 0.191 0.000 1.163 530 Y CB -0.230 38.301 38.460 0.119 0.000 0.988 530 Y HN -0.075 nan 8.280 nan 0.000 0.518 531 I N -0.456 120.232 120.570 0.197 0.000 2.353 531 I HA -0.322 3.847 4.170 -0.001 0.000 0.248 531 I C 2.305 178.465 176.117 0.070 0.000 1.119 531 I CA 1.168 62.572 61.300 0.174 0.000 1.417 531 I CB -0.341 37.754 38.000 0.159 0.000 1.078 531 I HN 0.278 nan 8.210 nan 0.000 0.421 532 M N 0.494 120.077 119.600 -0.029 0.000 2.080 532 M HA -0.199 4.281 4.480 -0.001 0.000 0.260 532 M C 2.633 178.837 176.300 -0.160 0.000 1.068 532 M CA 2.048 57.271 55.300 -0.130 0.000 1.109 532 M CB -0.796 31.733 32.600 -0.118 0.000 1.342 532 M HN 0.291 nan 8.290 nan 0.000 0.405 533 A N 0.571 123.312 122.820 -0.131 0.000 1.902 533 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 533 A C 2.248 179.599 177.584 -0.387 0.000 1.181 533 A CA 2.039 53.916 52.037 -0.268 0.000 0.623 533 A CB -0.626 18.251 19.000 -0.206 0.000 0.818 533 A HN 0.491 nan 8.150 nan 0.000 0.443 534 K N -1.994 118.251 120.400 -0.258 0.000 2.031 534 K HA -0.109 4.211 4.320 -0.001 0.000 0.205 534 K C 1.618 178.077 176.600 -0.235 0.000 1.049 534 K CA 1.609 57.731 56.287 -0.274 0.000 0.939 534 K CB -0.235 31.969 32.500 -0.493 0.000 0.717 534 K HN 0.545 nan 8.250 nan 0.000 0.438 535 Y N -0.792 119.483 120.300 -0.041 0.000 2.503 535 Y HA 0.050 4.599 4.550 -0.001 0.000 0.277 535 Y C 1.844 177.630 175.900 -0.190 0.000 1.102 535 Y CA 0.033 58.169 58.100 0.061 0.000 1.261 535 Y CB 0.702 39.170 38.460 0.014 0.000 1.096 535 Y HN -0.146 nan 8.280 nan 0.000 0.546 536 V N -0.722 119.034 119.914 -0.263 0.000 2.690 536 V HA -0.078 4.041 4.120 -0.001 0.000 0.240 536 V C 1.908 177.754 176.094 -0.413 0.000 1.078 536 V CA 1.291 63.308 62.300 -0.471 0.000 1.102 536 V CB 0.050 31.474 31.823 -0.664 0.000 0.800 536 V HN 0.236 nan 8.190 nan 0.000 0.479 537 E N -0.883 119.113 120.200 -0.341 0.000 2.285 537 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 537 E C 0.287 176.727 176.600 -0.267 0.000 0.997 537 E CA 0.255 56.478 56.400 -0.295 0.000 0.845 537 E CB 0.110 29.647 29.700 -0.271 0.000 0.782 537 E HN 0.677 nan 8.360 nan 0.000 0.491 538 H N -0.422 118.507 119.070 -0.236 0.000 2.741 538 H HA -0.191 4.364 4.556 -0.001 0.000 0.305 538 H C 1.120 176.247 175.328 -0.334 0.000 1.169 538 H CA 1.194 57.095 56.048 -0.246 0.000 1.144 538 H CB -1.677 27.968 29.762 -0.195 0.000 1.397 538 H HN 0.316 nan 8.280 nan 0.000 0.409 539 R N -0.005 120.206 120.500 -0.481 0.000 2.152 539 R HA -0.070 4.269 4.340 -0.001 0.000 0.232 539 R C 1.069 176.999 176.300 -0.618 0.000 1.117 539 R CA 1.506 57.188 56.100 -0.697 0.000 0.981 539 R CB -0.000 29.640 30.300 -1.099 0.000 0.870 539 R HN 0.284 nan 8.270 nan 0.000 0.451 540 F N -0.266 119.650 119.950 -0.056 0.000 2.639 540 F HA 0.413 4.939 4.527 -0.001 0.000 0.302 540 F C 0.530 176.299 175.800 -0.051 0.000 1.097 540 F CA -0.760 57.216 58.000 -0.040 0.000 1.294 540 F CB 0.596 39.578 39.000 -0.030 0.000 1.027 540 F HN -0.037 nan 8.300 nan 0.000 0.550 541 A N 0.435 123.267 122.820 0.019 0.000 2.293 541 A HA 0.518 4.837 4.320 -0.001 0.000 0.302 541 A C 1.277 178.845 177.584 -0.028 0.000 1.119 541 A CA -0.571 51.444 52.037 -0.037 0.000 0.823 541 A CB 0.722 19.642 19.000 -0.134 0.000 1.097 541 A HN 0.336 nan 8.150 nan 0.000 0.491 542 R N 0.592 121.070 120.500 -0.037 0.000 2.335 542 R HA -0.210 4.129 4.340 -0.001 0.000 0.219 542 R C 0.554 176.843 176.300 -0.019 0.000 1.088 542 R CA 2.805 58.890 56.100 -0.025 0.000 0.828 542 R CB -0.457 29.823 30.300 -0.035 0.000 0.902 542 R HN 0.989 nan 8.270 nan 0.000 0.409 548 P HA -0.166 nan 4.420 nan 0.000 0.219 548 P C 1.355 178.695 177.300 0.065 0.000 1.146 548 P CA 1.269 64.379 63.100 0.016 0.000 0.808 548 P CB 0.133 31.838 31.700 0.009 0.000 0.779 549 Q N 0.304 120.122 119.800 0.030 0.000 2.084 549 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 549 Q C 2.416 178.464 176.000 0.080 0.000 0.978 549 Q CA 1.661 57.482 55.803 0.030 0.000 0.844 549 Q CB -0.647 28.073 28.738 -0.030 0.000 0.898 549 Q HN 0.500 nan 8.270 nan 0.000 0.426 550 R N -0.130 120.400 120.500 0.049 0.000 2.115 550 R HA -0.069 4.270 4.340 -0.001 0.000 0.230 550 R C 2.115 178.453 176.300 0.064 0.000 1.111 550 R CA 0.975 57.105 56.100 0.050 0.000 0.976 550 R CB -0.574 29.739 30.300 0.022 0.000 0.870 550 R HN 0.131 nan 8.270 nan 0.000 0.445 551 L N 0.574 121.833 121.223 0.060 0.000 2.056 551 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 551 L C 2.190 179.112 176.870 0.087 0.000 1.078 551 L CA 1.528 56.391 54.840 0.038 0.000 0.749 551 L CB -0.808 41.236 42.059 -0.026 0.000 0.901 551 L HN 0.378 nan 8.230 nan 0.000 0.433 552 W N 0.306 121.581 121.300 -0.042 0.000 2.318 552 W HA -0.275 4.386 4.660 0.001 0.000 0.313 552 W C 2.070 178.579 176.519 -0.017 0.000 1.221 552 W CA 2.436 59.764 57.345 -0.028 0.000 1.266 552 W CB -0.826 28.618 29.460 -0.027 0.000 1.150 552 W HN 0.187 nan 8.180 nan 0.000 0.496 553 T N 1.141 115.886 114.554 0.318 0.000 2.777 553 T HA -0.113 4.236 4.350 -0.001 0.000 0.266 553 T C 2.085 176.839 174.700 0.090 0.000 1.040 553 T CA 2.246 64.469 62.100 0.205 0.000 1.141 553 T CB -0.721 68.230 68.868 0.138 0.000 0.868 553 T HN 0.210 nan 8.240 nan 0.000 0.444 554 A N 1.016 123.871 122.820 0.058 0.000 1.902 554 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 554 A C 2.262 179.844 177.584 -0.004 0.000 1.181 554 A CA 1.262 53.312 52.037 0.021 0.000 0.623 554 A CB -0.764 18.244 19.000 0.013 0.000 0.818 554 A HN 0.530 nan 8.150 nan 0.000 0.443 555 I N -0.698 119.854 120.570 -0.031 0.000 2.252 555 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 555 I C 2.401 178.468 176.117 -0.084 0.000 1.102 555 I CA 1.130 62.386 61.300 -0.074 0.000 1.385 555 I CB -0.382 37.529 38.000 -0.149 0.000 1.064 555 I HN 0.375 nan 8.210 nan 0.000 0.414 556 C N 0.820 120.067 119.300 -0.087 0.000 2.435 556 C HA -0.088 4.372 4.460 -0.001 0.000 0.279 556 C C 2.118 177.102 174.990 -0.009 0.000 1.321 556 C CA 0.602 59.590 59.018 -0.050 0.000 1.752 556 C CB -1.419 26.332 27.740 0.018 0.000 1.959 556 C HN 0.521 nan 8.230 nan 0.000 0.500 557 N N 1.048 119.751 118.700 0.006 0.000 2.449 557 N HA -0.007 4.732 4.740 -0.001 0.000 0.191 557 N C 0.476 175.984 175.510 -0.003 0.000 1.161 557 N CA 0.129 53.184 53.050 0.008 0.000 0.863 557 N CB -0.570 37.927 38.487 0.017 0.000 0.980 557 N HN 0.592 nan 8.380 nan 0.000 0.458 558 R N -0.233 120.259 120.500 -0.013 0.000 3.118 558 R HA -0.203 4.137 4.340 -0.001 0.000 0.238 558 R C -0.900 175.392 176.300 -0.014 0.000 0.884 558 R CA 0.407 56.499 56.100 -0.014 0.000 0.601 558 R CB -2.282 28.012 30.300 -0.010 0.000 1.009 558 R HN 0.048 nan 8.270 nan 0.000 0.478 559 D N 1.015 121.406 120.400 -0.015 0.000 2.483 559 D HA 0.086 4.726 4.640 -0.001 0.000 0.220 559 D C 1.006 177.281 176.300 -0.042 0.000 1.173 559 D CA -0.529 53.459 54.000 -0.021 0.000 0.964 559 D CB 0.779 41.573 40.800 -0.011 0.000 1.046 559 D HN 0.287 nan 8.370 nan 0.000 0.517 560 L N 4.000 125.187 121.223 -0.060 0.000 2.079 560 L HA -0.148 4.191 4.340 -0.001 0.000 0.210 560 L C 1.600 178.366 176.870 -0.174 0.000 1.081 560 L CA 1.607 56.374 54.840 -0.121 0.000 0.752 560 L CB -0.340 41.648 42.059 -0.119 0.000 0.896 560 L HN 0.385 nan 8.230 nan 0.000 0.433 561 L N -1.041 120.114 121.223 -0.114 0.000 2.141 561 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 561 L C 2.535 179.351 176.870 -0.089 0.000 1.094 561 L CA 1.643 56.417 54.840 -0.110 0.000 0.763 561 L CB -0.958 41.063 42.059 -0.063 0.000 0.908 561 L HN 0.217 nan 8.230 nan 0.000 0.437 562 S N -1.409 114.257 115.700 -0.056 0.000 2.406 562 S HA -0.090 4.379 4.470 -0.001 0.000 0.228 562 S C 2.056 176.653 174.600 -0.005 0.000 1.020 562 S CA 0.892 59.077 58.200 -0.026 0.000 0.965 562 S CB -0.122 63.071 63.200 -0.012 0.000 0.798 562 S HN 0.199 nan 8.310 nan 0.000 0.488 563 V N 1.845 121.749 119.914 -0.017 0.000 2.358 563 V HA -0.112 4.008 4.120 -0.001 0.000 0.246 563 V C 2.219 178.369 176.094 0.092 0.000 1.047 563 V CA 1.386 63.724 62.300 0.064 0.000 1.035 563 V CB -0.580 31.277 31.823 0.056 0.000 0.658 563 V HN 0.388 nan 8.190 nan 0.000 0.452 564 L N 0.378 121.502 121.223 -0.165 0.000 2.046 564 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 564 L C 2.383 179.306 176.870 0.088 0.000 1.077 564 L CA 2.295 57.056 54.840 -0.132 0.000 0.747 564 L CB -0.667 41.201 42.059 -0.318 0.000 0.896 564 L HN 0.438 nan 8.230 nan 0.000 0.432 565 E N -0.604 119.602 120.200 0.009 0.000 2.058 565 E HA -0.258 4.091 4.350 -0.001 0.000 0.194 565 E C 2.115 178.749 176.600 0.057 0.000 0.997 565 E CA 1.262 57.663 56.400 0.001 0.000 0.801 565 E CB -0.222 29.466 29.700 -0.019 0.000 0.746 565 E HN 0.634 nan 8.360 nan 0.000 0.450 566 A N 0.588 123.477 122.820 0.115 0.000 1.902 566 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 566 A C 2.009 179.765 177.584 0.287 0.000 1.181 566 A CA 1.395 53.512 52.037 0.134 0.000 0.623 566 A CB -0.924 18.117 19.000 0.068 0.000 0.818 566 A HN 0.533 nan 8.150 nan 0.000 0.443 567 F N 1.258 121.413 119.950 0.342 0.000 2.095 567 F HA -0.135 4.392 4.527 0.001 0.000 0.298 567 F C 2.398 178.275 175.800 0.128 0.000 1.104 567 F CA 1.493 59.731 58.000 0.396 0.000 1.232 567 F CB -0.511 38.745 39.000 0.427 0.000 0.987 567 F HN 0.223 nan 8.300 nan 0.000 0.475 568 A N -0.192 122.527 122.820 -0.169 0.000 2.125 568 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 568 A C 1.639 179.062 177.584 -0.268 0.000 1.156 568 A CA 1.469 53.156 52.037 -0.584 0.000 0.671 568 A CB -0.822 17.942 19.000 -0.393 0.000 0.794 568 A HN 0.583 nan 8.150 nan 0.000 0.459 569 N N -0.505 118.142 118.700 -0.089 0.000 2.320 569 N HA 0.200 4.939 4.740 -0.001 0.000 0.237 569 N C 0.828 176.344 175.510 0.010 0.000 1.129 569 N CA 0.705 53.739 53.050 -0.027 0.000 0.854 569 N CB 0.418 38.898 38.487 -0.012 0.000 1.083 569 N HN 0.555 nan 8.380 nan 0.000 0.504 570 G N 1.184 109.997 108.800 0.022 0.000 2.153 570 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.252 570 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.252 570 G C 0.082 175.042 174.900 0.100 0.000 0.994 570 G CA -0.127 45.003 45.100 0.049 0.000 0.698 570 G HN 0.375 nan 8.290 nan 0.000 0.521 571 Q N 0.274 120.171 119.800 0.161 0.000 2.330 571 Q HA 0.181 4.520 4.340 -0.001 0.000 0.279 571 Q C -0.419 175.750 176.000 0.282 0.000 1.024 571 Q CA 0.153 56.040 55.803 0.140 0.000 0.900 571 Q CB 0.818 29.559 28.738 0.005 0.000 1.221 571 Q HN 0.312 nan 8.270 nan 0.000 0.396 572 D N 2.925 123.392 120.400 0.110 0.000 2.479 572 D HA 0.077 4.716 4.640 -0.001 0.000 0.218 572 D C -0.046 176.269 176.300 0.025 0.000 1.131 572 D CA -0.309 53.754 54.000 0.104 0.000 0.916 572 D CB -0.092 40.693 40.800 -0.024 0.000 1.022 572 D HN 0.438 nan 8.370 nan 0.000 0.515 573 F N 1.131 121.063 119.950 -0.030 0.000 2.664 573 F HA 0.057 4.584 4.527 -0.001 0.000 0.297 573 F C 2.332 178.044 175.800 -0.147 0.000 1.164 573 F CA 0.104 58.101 58.000 -0.005 0.000 1.472 573 F CB 0.408 39.486 39.000 0.131 0.000 1.108 573 F HN 0.437 nan 8.300 nan 0.000 0.596 574 G N -0.774 107.776 108.800 -0.417 0.000 2.939 574 G HA2 0.079 4.039 3.960 -0.001 0.000 0.210 574 G HA3 0.079 4.039 3.960 -0.001 0.000 0.210 574 G C 0.330 175.081 174.900 -0.250 0.000 1.160 574 G CA -0.107 44.647 45.100 -0.577 0.000 0.770 574 G HN 0.256 nan 8.290 nan 0.000 0.543 575 Q N 0.587 120.272 119.800 -0.190 0.000 2.337 575 Q HA 0.391 4.731 4.340 -0.001 0.000 0.266 575 Q C -2.567 173.378 176.000 -0.091 0.000 1.023 575 Q CA -1.976 53.756 55.803 -0.118 0.000 0.829 575 Q CB 2.626 31.303 28.738 -0.100 0.000 1.306 575 Q HN 0.019 nan 8.270 nan 0.000 0.449 576 P HA 0.115 nan 4.420 nan 0.000 0.272 576 P C -1.099 176.203 177.300 0.002 0.000 1.240 576 P CA -0.228 62.847 63.100 -0.041 0.000 0.791 576 P CB 0.622 32.302 31.700 -0.033 0.000 0.978 577 L N 2.588 123.856 121.223 0.076 0.000 2.298 577 L HA 0.420 4.759 4.340 -0.001 0.000 0.284 577 L C -2.327 174.684 176.870 0.235 0.000 1.013 577 L CA -2.425 52.506 54.840 0.153 0.000 0.824 577 L CB 1.451 43.653 42.059 0.237 0.000 1.221 577 L HN 0.151 nan 8.230 nan 0.000 0.418 578 P HA 0.136 nan 4.420 nan 0.000 0.268 578 P C -0.060 177.086 177.300 -0.255 0.000 1.204 578 P CA 0.041 63.102 63.100 -0.064 0.000 0.768 578 P CB 1.017 32.670 31.700 -0.080 0.000 0.842 587 E N 1.938 122.299 120.200 0.268 0.000 2.343 587 E HA 0.371 4.720 4.350 -0.001 0.000 0.278 587 E C -1.146 175.433 176.600 -0.035 0.000 0.910 587 E CA -0.630 55.821 56.400 0.085 0.000 0.757 587 E CB 1.742 31.493 29.700 0.086 0.000 1.218 587 E HN 0.328 nan 8.360 nan 0.000 0.435 588 L N 3.312 124.422 121.223 -0.188 0.000 2.456 588 L HA 0.037 4.377 4.340 -0.001 0.000 0.272 588 L C 1.548 178.382 176.870 -0.061 0.000 1.189 588 L CA -0.119 54.630 54.840 -0.151 0.000 0.846 588 L CB 0.610 42.510 42.059 -0.265 0.000 1.111 588 L HN 0.593 nan 8.230 nan 0.000 0.475 589 V N 3.224 123.116 119.914 -0.037 0.000 2.231 589 V HA -0.349 3.770 4.120 -0.001 0.000 0.250 589 V C 1.896 178.020 176.094 0.050 0.000 1.058 589 V CA 2.239 64.522 62.300 -0.028 0.000 1.022 589 V CB -0.570 31.224 31.823 -0.049 0.000 0.640 589 V HN 0.751 nan 8.190 nan 0.000 0.445 590 L N -0.579 120.733 121.223 0.149 0.000 2.046 590 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 590 L C 2.346 179.245 176.870 0.050 0.000 1.077 590 L CA 2.088 56.998 54.840 0.117 0.000 0.747 590 L CB -0.960 41.175 42.059 0.126 0.000 0.896 590 L HN 0.425 nan 8.230 nan 0.000 0.432 591 H N -1.114 117.883 119.070 -0.122 0.000 2.289 591 H HA -0.229 4.327 4.556 0.000 0.000 0.294 591 H C 1.964 177.237 175.328 -0.092 0.000 1.095 591 H CA 2.262 58.165 56.048 -0.243 0.000 1.256 591 H CB -0.632 28.799 29.762 -0.551 0.000 1.359 591 H HN 0.320 nan 8.280 nan 0.000 0.487 592 L N 0.437 121.643 121.223 -0.028 0.000 2.012 592 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 592 L C 2.380 179.152 176.870 -0.165 0.000 1.073 592 L CA 2.002 56.721 54.840 -0.202 0.000 0.748 592 L CB -1.078 40.694 42.059 -0.479 0.000 0.891 592 L HN 0.287 nan 8.230 nan 0.000 0.431 593 A N -1.430 121.330 122.820 -0.100 0.000 1.933 593 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 593 A C 2.259 179.823 177.584 -0.034 0.000 1.175 593 A CA 1.949 53.950 52.037 -0.060 0.000 0.628 593 A CB -1.003 17.997 19.000 -0.000 0.000 0.814 593 A HN 0.330 nan 8.150 nan 0.000 0.444 594 V N 0.101 120.012 119.914 -0.004 0.000 2.323 594 V HA -0.227 3.893 4.120 -0.001 0.000 0.244 594 V C 2.505 178.601 176.094 0.003 0.000 1.041 594 V CA 2.233 64.548 62.300 0.026 0.000 1.025 594 V CB -0.610 31.249 31.823 0.060 0.000 0.656 594 V HN 0.706 nan 8.190 nan 0.000 0.451 595 K N 0.638 121.019 120.400 -0.032 0.000 2.044 595 K HA -0.193 4.127 4.320 -0.001 0.000 0.210 595 K C 1.785 178.220 176.600 -0.275 0.000 1.049 595 K CA 2.260 58.348 56.287 -0.330 0.000 0.927 595 K CB -0.175 32.062 32.500 -0.439 0.000 0.713 595 K HN 0.505 nan 8.250 nan 0.000 0.443 596 V N -1.660 118.148 119.914 -0.177 0.000 3.649 596 V HA 0.377 4.497 4.120 -0.001 0.000 0.275 596 V C 0.533 176.581 176.094 -0.077 0.000 1.281 596 V CA -0.013 62.208 62.300 -0.131 0.000 1.143 596 V CB -0.580 31.165 31.823 -0.131 0.000 0.892 596 V HN 0.273 nan 8.190 nan 0.000 0.441 597 A N 2.837 125.622 122.820 -0.059 0.000 2.531 597 A HA 0.488 4.808 4.320 -0.001 0.000 0.236 597 A C 0.416 177.988 177.584 -0.020 0.000 1.062 597 A CA 0.732 52.752 52.037 -0.029 0.000 0.760 597 A CB -0.362 18.631 19.000 -0.012 0.000 0.995 597 A HN 1.009 nan 8.150 nan 0.000 0.501 598 N N -0.276 118.416 118.700 -0.013 0.000 3.278 598 N HA 0.356 5.095 4.740 -0.001 0.000 0.307 598 N C 0.306 175.814 175.510 -0.004 0.000 1.551 598 N CA -0.248 52.797 53.050 -0.008 0.000 0.794 598 N CB 0.432 38.915 38.487 -0.007 0.000 1.770 598 N HN 0.498 nan 8.380 nan 0.000 0.612 599 Q N -0.445 119.354 119.800 -0.002 0.000 2.084 599 Q HA 0.017 4.357 4.340 -0.001 0.000 0.202 599 Q C 1.583 177.584 176.000 0.002 0.000 0.978 599 Q CA 2.469 58.273 55.803 0.000 0.000 0.844 599 Q CB -0.639 28.099 28.738 -0.000 0.000 0.898 599 Q HN 0.717 nan 8.270 nan 0.000 0.426 600 A N 0.090 122.910 122.820 0.001 0.000 2.015 600 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 600 A C 2.136 179.722 177.584 0.003 0.000 1.163 600 A CA 1.572 53.611 52.037 0.002 0.000 0.646 600 A CB -0.651 18.349 19.000 0.001 0.000 0.806 600 A HN 0.560 nan 8.150 nan 0.000 0.448 601 S N -0.897 114.804 115.700 0.001 0.000 2.575 601 S HA 0.206 4.675 4.470 -0.001 0.000 0.215 601 S C 1.556 176.163 174.600 0.012 0.000 0.966 601 S CA 0.249 58.451 58.200 0.003 0.000 0.911 601 S CB -0.491 62.705 63.200 -0.006 0.000 0.780 601 S HN 0.434 nan 8.310 nan 0.000 0.514 602 L N 1.127 122.358 121.223 0.012 0.000 2.083 602 L HA 0.034 4.374 4.340 -0.001 0.000 0.209 602 L C -0.761 176.128 176.870 0.031 0.000 1.083 602 L CA 1.104 55.955 54.840 0.018 0.000 0.752 602 L CB -1.601 40.465 42.059 0.012 0.000 0.899 602 L HN 0.278 nan 8.230 nan 0.000 0.433 603 P HA -0.194 nan 4.420 nan 0.000 0.220 603 P C 1.834 179.187 177.300 0.087 0.000 1.148 603 P CA 1.250 64.383 63.100 0.055 0.000 0.803 603 P CB 0.100 31.825 31.700 0.041 0.000 0.782 604 L N -0.884 120.378 121.223 0.065 0.000 2.027 604 L HA -0.134 4.205 4.340 -0.001 0.000 0.206 604 L C 2.106 179.057 176.870 0.134 0.000 1.074 604 L CA 1.506 56.400 54.840 0.090 0.000 0.745 604 L CB -0.748 41.336 42.059 0.043 0.000 0.898 604 L HN -0.196 nan 8.230 nan 0.000 0.433 605 V N 0.265 120.226 119.914 0.080 0.000 2.255 605 V HA -0.353 3.766 4.120 -0.001 0.000 0.247 605 V C 2.319 178.448 176.094 0.060 0.000 1.051 605 V CA 2.233 64.571 62.300 0.063 0.000 1.018 605 V CB -0.753 31.089 31.823 0.032 0.000 0.641 605 V HN 0.583 nan 8.190 nan 0.000 0.445 606 D N -0.564 119.869 120.400 0.055 0.000 2.104 606 D HA -0.241 4.398 4.640 -0.001 0.000 0.194 606 D C 1.951 178.263 176.300 0.019 0.000 0.994 606 D CA 1.534 55.551 54.000 0.029 0.000 0.830 606 D CB -0.284 40.538 40.800 0.036 0.000 0.959 606 D HN 0.383 nan 8.370 nan 0.000 0.452 607 F N 0.721 120.642 119.950 -0.049 0.000 2.120 607 F HA -0.163 4.363 4.527 -0.002 0.000 0.300 607 F C 2.143 177.857 175.800 -0.143 0.000 1.095 607 F CA 1.440 59.386 58.000 -0.090 0.000 1.249 607 F CB -0.247 38.714 39.000 -0.065 0.000 0.995 607 F HN 0.009 nan 8.300 nan 0.000 0.480 608 I N -0.170 120.409 120.570 0.015 0.000 2.252 608 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 608 I C 2.329 178.334 176.117 -0.188 0.000 1.102 608 I CA 1.266 62.525 61.300 -0.069 0.000 1.385 608 I CB -0.433 37.669 38.000 0.170 0.000 1.064 608 I HN 0.129 nan 8.210 nan 0.000 0.414 609 I N 0.261 120.761 120.570 -0.117 0.000 2.179 609 I HA -0.307 3.862 4.170 -0.001 0.000 0.242 609 I C 2.473 178.477 176.117 -0.190 0.000 1.088 609 I CA 1.533 62.764 61.300 -0.116 0.000 1.357 609 I CB -0.380 37.578 38.000 -0.071 0.000 1.051 609 I HN 0.291 nan 8.210 nan 0.000 0.409 610 Q N 0.101 119.755 119.800 -0.244 0.000 2.311 610 Q HA -0.061 4.278 4.340 -0.001 0.000 0.203 610 Q C 1.296 177.064 176.000 -0.387 0.000 0.954 610 Q CA 0.871 56.511 55.803 -0.272 0.000 0.885 610 Q CB 0.140 28.738 28.738 -0.232 0.000 0.963 610 Q HN 0.582 nan 8.270 nan 0.000 0.471 611 N N -0.756 117.591 118.700 -0.589 0.000 2.297 611 N HA 0.057 4.797 4.740 -0.001 0.000 0.208 611 N C 0.519 175.715 175.510 -0.522 0.000 1.176 611 N CA 0.285 52.918 53.050 -0.694 0.000 0.882 611 N CB 0.712 38.349 38.487 -1.416 0.000 1.134 611 N HN 0.021 nan 8.380 nan 0.000 0.489 612 G N -0.102 108.350 108.800 -0.580 0.000 2.554 612 G HA2 0.298 4.258 3.960 -0.001 0.000 0.238 612 G HA3 0.298 4.258 3.960 -0.001 0.000 0.238 612 G C 0.953 175.737 174.900 -0.193 0.000 1.259 612 G CA 0.028 44.794 45.100 -0.557 0.000 0.843 612 G HN 0.157 nan 8.290 nan 0.000 0.582 613 G N -0.819 107.998 108.800 0.028 0.000 3.026 613 G HA2 0.123 4.082 3.960 -0.001 0.000 0.208 613 G HA3 0.123 4.082 3.960 -0.001 0.000 0.208 613 G C 0.631 175.265 174.900 -0.444 0.000 1.169 613 G CA 0.010 45.020 45.100 -0.151 0.000 0.788 613 G HN 0.701 nan 8.290 nan 0.000 0.533 614 H N -0.369 118.703 119.070 0.004 0.000 2.924 614 H HA 0.106 4.661 4.556 -0.001 0.000 0.229 614 H C 1.201 176.554 175.328 0.042 0.000 1.345 614 H CA -0.600 55.474 56.048 0.044 0.000 1.044 614 H CB 0.714 30.536 29.762 0.099 0.000 2.221 614 H HN 0.180 nan 8.280 nan 0.000 0.574 615 L N 1.180 122.425 121.223 0.036 0.000 2.129 615 L HA -0.151 4.188 4.340 -0.001 0.000 0.212 615 L C 1.080 177.977 176.870 0.045 0.000 1.087 615 L CA 1.968 56.822 54.840 0.024 0.000 0.757 615 L CB 0.046 42.087 42.059 -0.030 0.000 0.896 615 L HN 0.182 nan 8.230 nan 0.000 0.434 616 D N -0.035 120.394 120.400 0.049 0.000 2.340 616 D HA 0.216 4.856 4.640 -0.001 0.000 0.217 616 D C 0.923 177.285 176.300 0.104 0.000 1.081 616 D CA 0.618 54.654 54.000 0.061 0.000 0.842 616 D CB -0.126 40.693 40.800 0.030 0.000 0.934 616 D HN 0.401 nan 8.370 nan 0.000 0.511 617 A N 0.888 123.797 122.820 0.148 0.000 2.561 617 A HA -0.022 4.297 4.320 -0.001 0.000 0.234 617 A C 1.240 178.925 177.584 0.168 0.000 1.055 617 A CA 0.462 52.591 52.037 0.153 0.000 0.756 617 A CB 0.630 19.728 19.000 0.163 0.000 0.986 617 A HN 0.028 nan 8.150 nan 0.000 0.505 618 K N 1.566 122.012 120.400 0.078 0.000 2.266 618 K HA 0.516 4.835 4.320 -0.001 0.000 0.209 618 K C 0.651 177.209 176.600 -0.070 0.000 1.065 618 K CA 0.756 57.075 56.287 0.053 0.000 0.946 618 K CB 0.037 32.556 32.500 0.031 0.000 1.069 618 K HN 1.716 nan 8.250 nan 0.000 0.472 619 A N 0.184 122.947 122.820 -0.095 0.000 2.697 619 A HA -0.068 4.251 4.320 -0.001 0.000 0.677 619 A C 0.832 178.387 177.584 -0.049 0.000 0.304 619 A CA 0.187 52.147 52.037 -0.129 0.000 0.117 619 A CB -1.560 17.258 19.000 -0.303 0.000 3.916 619 A HN 0.361 nan 8.150 nan 0.000 0.544 620 A N 0.037 122.841 122.820 -0.027 0.000 1.898 620 A HA 0.095 4.415 4.320 -0.001 0.000 0.216 620 A C 1.400 178.988 177.584 0.008 0.000 1.181 620 A CA 2.254 54.289 52.037 -0.004 0.000 0.620 620 A CB -0.630 18.374 19.000 0.007 0.000 0.819 620 A HN 1.887 nan 8.150 nan 0.000 0.442 621 D N -1.950 118.466 120.400 0.027 0.000 2.349 621 D HA 0.264 4.903 4.640 -0.001 0.000 0.224 621 D C 1.173 177.470 176.300 -0.006 0.000 1.029 621 D CA 0.934 54.948 54.000 0.024 0.000 0.879 621 D CB -0.610 40.223 40.800 0.055 0.000 0.906 621 D HN 0.764 nan 8.370 nan 0.000 0.528 622 G N -0.116 108.675 108.800 -0.015 0.000 2.179 622 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.260 622 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.260 622 G C 0.063 174.886 174.900 -0.128 0.000 0.977 622 G CA -0.074 44.995 45.100 -0.051 0.000 0.641 622 G HN 0.412 nan 8.290 nan 0.000 0.533 623 N N 1.834 120.484 118.700 -0.083 0.000 2.483 623 N HA 0.408 5.148 4.740 -0.001 0.000 0.264 623 N C 0.997 176.597 175.510 0.151 0.000 1.197 623 N CA 1.037 54.017 53.050 -0.116 0.000 0.927 623 N CB 1.074 39.717 38.487 0.261 0.000 1.065 623 N HN 0.680 nan 8.380 nan 0.000 0.461 624 T N -1.813 112.863 114.554 0.203 0.000 2.862 624 T HA 0.484 4.834 4.350 -0.001 0.000 0.276 624 T C 1.417 176.006 174.700 -0.186 0.000 0.974 624 T CA -0.414 61.795 62.100 0.183 0.000 0.966 624 T CB 0.985 70.004 68.868 0.252 0.000 1.072 624 T HN 0.366 nan 8.240 nan 0.000 0.538 625 A N 0.160 122.680 122.820 -0.499 0.000 1.978 625 A HA 0.016 4.336 4.320 -0.001 0.000 0.220 625 A C 2.312 179.836 177.584 -0.100 0.000 1.170 625 A CA 1.176 52.914 52.037 -0.498 0.000 0.636 625 A CB -1.113 17.705 19.000 -0.303 0.000 0.810 625 A HN 0.839 nan 8.150 nan 0.000 0.448 626 L N -1.105 120.102 121.223 -0.026 0.000 2.017 626 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 626 L C 2.645 179.525 176.870 0.016 0.000 1.073 626 L CA 1.828 56.657 54.840 -0.018 0.000 0.745 626 L CB -0.751 41.263 42.059 -0.074 0.000 0.894 626 L HN 0.564 nan 8.230 nan 0.000 0.432 627 H N -1.565 117.547 119.070 0.071 0.000 2.352 627 H HA -0.240 4.317 4.556 0.000 0.000 0.299 627 H C 2.204 177.657 175.328 0.208 0.000 1.097 627 H CA 2.035 58.159 56.048 0.127 0.000 1.311 627 H CB -0.279 29.580 29.762 0.163 0.000 1.377 627 H HN 0.337 nan 8.280 nan 0.000 0.504 628 Y N 0.915 121.302 120.300 0.145 0.000 2.165 628 Y HA -0.177 4.372 4.550 -0.002 0.000 0.286 628 Y C 2.858 178.878 175.900 0.199 0.000 1.155 628 Y CA 0.818 59.040 58.100 0.202 0.000 1.164 628 Y CB -0.769 37.783 38.460 0.154 0.000 0.978 628 Y HN 0.190 nan 8.280 nan 0.000 0.513 629 A N -0.353 122.610 122.820 0.239 0.000 1.940 629 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 629 A C 2.463 180.104 177.584 0.095 0.000 1.176 629 A CA 1.933 54.053 52.037 0.139 0.000 0.631 629 A CB -1.107 17.935 19.000 0.069 0.000 0.814 629 A HN 0.394 nan 8.150 nan 0.000 0.446 630 A N -0.681 122.191 122.820 0.087 0.000 1.898 630 A HA 0.101 4.420 4.320 -0.001 0.000 0.214 630 A C 2.162 179.827 177.584 0.135 0.000 1.183 630 A CA 1.184 53.277 52.037 0.094 0.000 0.622 630 A CB -0.505 18.524 19.000 0.048 0.000 0.824 630 A HN 0.475 nan 8.150 nan 0.000 0.444 631 L N -1.664 119.564 121.223 0.008 0.000 2.046 631 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 631 L C 1.781 178.460 176.870 -0.318 0.000 1.077 631 L CA 1.648 56.356 54.840 -0.220 0.000 0.747 631 L CB -0.232 41.523 42.059 -0.506 0.000 0.896 631 L HN 0.581 nan 8.230 nan 0.000 0.432 632 Y N -0.812 119.484 120.300 -0.008 0.000 2.468 632 Y HA 0.127 4.676 4.550 -0.002 0.000 0.268 632 Y C 0.826 176.636 175.900 -0.150 0.000 1.177 632 Y CA -0.088 57.978 58.100 -0.056 0.000 1.265 632 Y CB -0.297 38.123 38.460 -0.067 0.000 1.103 632 Y HN 0.291 nan 8.280 nan 0.000 0.522 633 N N 1.939 120.516 118.700 -0.205 0.000 2.671 633 N HA -0.203 4.537 4.740 -0.001 0.000 0.261 633 N C -1.069 174.349 175.510 -0.153 0.000 1.053 633 N CA -0.129 52.659 53.050 -0.437 0.000 0.732 633 N CB -0.332 37.641 38.487 -0.857 0.000 0.887 633 N HN 0.319 nan 8.380 nan 0.000 0.546 634 Q N 0.187 119.958 119.800 -0.049 0.000 2.788 634 Q HA 0.216 4.555 4.340 -0.001 0.000 0.285 634 Q C -1.785 174.209 176.000 -0.009 0.000 1.063 634 Q CA -1.354 54.443 55.803 -0.010 0.000 0.958 634 Q CB 1.410 30.170 28.738 0.036 0.000 1.211 634 Q HN 0.441 nan 8.270 nan 0.000 0.478 635 P HA -0.132 nan 4.420 nan 0.000 0.220 635 P C 0.407 177.705 177.300 -0.004 0.000 1.148 635 P CA 1.053 64.147 63.100 -0.011 0.000 0.803 635 P CB 0.556 32.248 31.700 -0.013 0.000 0.782 636 D N -0.765 119.633 120.400 -0.004 0.000 2.183 636 D HA -0.080 4.560 4.640 -0.001 0.000 0.203 636 D C 2.075 178.375 176.300 0.001 0.000 0.969 636 D CA 0.720 54.718 54.000 -0.002 0.000 0.842 636 D CB -0.987 39.812 40.800 -0.001 0.000 0.957 636 D HN 0.136 nan 8.370 nan 0.000 0.484 637 C N 0.492 119.795 119.300 0.004 0.000 2.429 637 C HA -0.072 4.387 4.460 -0.001 0.000 0.277 637 C C 2.642 177.634 174.990 0.004 0.000 1.262 637 C CA -0.003 59.020 59.018 0.008 0.000 1.733 637 C CB -0.862 26.889 27.740 0.019 0.000 2.010 637 C HN 0.275 nan 8.230 nan 0.000 0.483 638 L N 1.411 122.637 121.223 0.005 0.000 2.012 638 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 638 L C 2.425 179.291 176.870 -0.006 0.000 1.073 638 L CA 1.856 56.696 54.840 -0.000 0.000 0.748 638 L CB -0.763 41.297 42.059 0.002 0.000 0.891 638 L HN 0.326 nan 8.230 nan 0.000 0.431 639 K N -0.964 119.434 120.400 -0.004 0.000 2.063 639 K HA -0.185 4.135 4.320 -0.001 0.000 0.208 639 K C 2.059 178.653 176.600 -0.010 0.000 1.048 639 K CA 1.491 57.774 56.287 -0.006 0.000 0.928 639 K CB -0.352 32.145 32.500 -0.004 0.000 0.713 639 K HN 0.309 nan 8.250 nan 0.000 0.442 640 L N 0.683 121.900 121.223 -0.009 0.000 2.093 640 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 640 L C 2.305 179.162 176.870 -0.021 0.000 1.085 640 L CA 0.923 55.755 54.840 -0.013 0.000 0.755 640 L CB -0.331 41.723 42.059 -0.007 0.000 0.904 640 L HN 0.171 nan 8.230 nan 0.000 0.435 641 L N -1.142 120.070 121.223 -0.019 0.000 2.072 641 L HA -0.201 4.138 4.340 -0.001 0.000 0.205 641 L C 2.455 179.308 176.870 -0.029 0.000 1.079 641 L CA 0.594 55.419 54.840 -0.025 0.000 0.752 641 L CB -0.342 41.704 42.059 -0.022 0.000 0.906 641 L HN 0.198 nan 8.230 nan 0.000 0.436 642 L N 0.134 121.343 121.223 -0.024 0.000 2.017 642 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 642 L C 2.517 179.371 176.870 -0.027 0.000 1.073 642 L CA 1.677 56.503 54.840 -0.024 0.000 0.745 642 L CB -0.987 41.062 42.059 -0.016 0.000 0.894 642 L HN 0.200 nan 8.230 nan 0.000 0.432 643 K N -0.620 119.765 120.400 -0.025 0.000 2.063 643 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 643 K C 1.783 178.359 176.600 -0.040 0.000 1.048 643 K CA 1.426 57.695 56.287 -0.029 0.000 0.928 643 K CB -0.479 32.007 32.500 -0.024 0.000 0.713 643 K HN 0.411 nan 8.250 nan 0.000 0.442 644 G N 0.164 108.937 108.800 -0.044 0.000 2.708 644 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.210 644 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.210 644 G C -0.199 174.665 174.900 -0.060 0.000 1.141 644 G CA 0.375 45.440 45.100 -0.058 0.000 0.788 644 G HN 0.459 nan 8.290 nan 0.000 0.531 645 R N -2.054 118.415 120.500 -0.052 0.000 3.762 645 R HA -0.139 4.200 4.340 -0.001 0.000 0.328 645 R C 0.821 177.091 176.300 -0.049 0.000 1.164 645 R CA 0.092 56.160 56.100 -0.054 0.000 0.861 645 R CB -2.519 27.741 30.300 -0.066 0.000 1.408 645 R HN 0.571 nan 8.270 nan 0.000 0.502 646 A N 1.278 124.073 122.820 -0.041 0.000 2.587 646 A HA 0.186 4.505 4.320 -0.001 0.000 0.233 646 A C 0.788 178.354 177.584 -0.030 0.000 1.049 646 A CA 0.326 52.344 52.037 -0.032 0.000 0.754 646 A CB 0.183 19.166 19.000 -0.030 0.000 0.977 646 A HN 0.300 nan 8.150 nan 0.000 0.509 647 L N 3.613 124.824 121.223 -0.020 0.000 2.315 647 L HA 0.108 4.447 4.340 -0.001 0.000 0.283 647 L C 1.431 178.295 176.870 -0.011 0.000 1.089 647 L CA -0.326 54.504 54.840 -0.016 0.000 0.833 647 L CB 1.012 43.068 42.059 -0.006 0.000 1.170 647 L HN 0.664 nan 8.230 nan 0.000 0.442 648 V N 3.787 123.695 119.914 -0.009 0.000 2.667 648 V HA -0.075 4.045 4.120 -0.001 0.000 0.252 648 V C 1.873 177.968 176.094 0.001 0.000 1.065 648 V CA 2.111 64.405 62.300 -0.010 0.000 1.083 648 V CB 0.148 31.979 31.823 0.013 0.000 0.692 648 V HN 1.000 nan 8.190 nan 0.000 0.468 649 G N -0.810 108.010 108.800 0.033 0.000 3.042 649 G HA2 0.035 3.995 3.960 -0.001 0.000 0.212 649 G HA3 0.035 3.995 3.960 -0.001 0.000 0.212 649 G C 0.657 175.593 174.900 0.060 0.000 1.166 649 G CA 0.347 45.479 45.100 0.054 0.000 0.767 649 G HN 0.473 nan 8.290 nan 0.000 0.546 650 T N 1.540 116.137 114.554 0.072 0.000 2.888 650 T HA 0.334 4.684 4.350 -0.001 0.000 0.301 650 T C 0.547 175.382 174.700 0.226 0.000 1.001 650 T CA -0.098 62.081 62.100 0.132 0.000 1.147 650 T CB 1.615 70.575 68.868 0.153 0.000 0.931 650 T HN 0.309 nan 8.240 nan 0.000 0.541 651 V N 2.037 122.052 119.914 0.169 0.000 2.837 651 V HA 0.670 4.790 4.120 -0.001 0.000 0.310 651 V C 0.234 176.368 176.094 0.066 0.000 1.059 651 V CA -1.316 61.088 62.300 0.174 0.000 1.004 651 V CB 1.341 33.220 31.823 0.094 0.000 1.045 651 V HN 0.890 nan 8.190 nan 0.000 0.465 652 N N 1.670 120.350 118.700 -0.034 0.000 2.476 652 N HA 0.262 5.001 4.740 -0.001 0.000 0.287 652 N C 0.631 176.112 175.510 -0.049 0.000 1.262 652 N CA -0.450 52.501 53.050 -0.165 0.000 0.980 652 N CB 0.048 38.347 38.487 -0.313 0.000 1.163 652 N HN 0.676 nan 8.380 nan 0.000 0.592 653 E N -0.835 119.340 120.200 -0.042 0.000 2.267 653 E HA -0.126 4.223 4.350 -0.001 0.000 0.197 653 E C 1.107 177.704 176.600 -0.005 0.000 0.998 653 E CA 1.370 57.762 56.400 -0.014 0.000 0.830 653 E CB -0.374 29.321 29.700 -0.008 0.000 0.751 653 E HN 0.715 nan 8.360 nan 0.000 0.491 654 A N -0.006 122.811 122.820 -0.006 0.000 2.251 654 A HA 0.309 4.628 4.320 -0.001 0.000 0.209 654 A C 1.624 179.215 177.584 0.010 0.000 1.187 654 A CA 0.882 52.920 52.037 0.002 0.000 0.823 654 A CB -0.008 18.992 19.000 0.000 0.000 0.846 654 A HN 0.261 nan 8.150 nan 0.000 0.486 655 G N -0.410 108.400 108.800 0.017 0.000 2.132 655 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.234 655 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.234 655 G C -0.309 174.620 174.900 0.048 0.000 0.989 655 G CA 0.216 45.334 45.100 0.029 0.000 0.676 655 G HN 0.635 nan 8.290 nan 0.000 0.522 656 E N 1.263 121.506 120.200 0.071 0.000 2.175 656 E HA 0.518 4.867 4.350 -0.001 0.000 0.278 656 E C 0.880 177.617 176.600 0.229 0.000 0.969 656 E CA -0.112 56.351 56.400 0.105 0.000 0.796 656 E CB 1.232 30.988 29.700 0.093 0.000 1.104 656 E HN 0.387 nan 8.360 nan 0.000 0.395 657 T N -0.844 113.795 114.554 0.141 0.000 2.754 657 T HA 0.296 4.646 4.350 -0.001 0.000 0.286 657 T C 1.273 175.913 174.700 -0.100 0.000 0.997 657 T CA -0.182 61.953 62.100 0.059 0.000 0.982 657 T CB 1.284 70.147 68.868 -0.007 0.000 1.027 657 T HN 0.478 nan 8.240 nan 0.000 0.529 658 A N 0.395 122.967 122.820 -0.414 0.000 1.940 658 A HA 0.006 4.325 4.320 -0.001 0.000 0.219 658 A C 2.166 179.685 177.584 -0.109 0.000 1.176 658 A CA 1.547 53.393 52.037 -0.319 0.000 0.631 658 A CB -1.047 17.759 19.000 -0.325 0.000 0.814 658 A HN 0.796 nan 8.150 nan 0.000 0.446 659 L N 0.303 121.475 121.223 -0.086 0.000 2.017 659 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 659 L C 1.722 178.570 176.870 -0.036 0.000 1.073 659 L CA 2.517 57.331 54.840 -0.044 0.000 0.745 659 L CB -0.828 41.211 42.059 -0.034 0.000 0.894 659 L HN 0.363 nan 8.230 nan 0.000 0.432 660 D N -0.123 120.261 120.400 -0.028 0.000 2.133 660 D HA -0.264 4.375 4.640 -0.001 0.000 0.192 660 D C 2.291 178.565 176.300 -0.043 0.000 1.001 660 D CA 2.239 56.224 54.000 -0.025 0.000 0.844 660 D CB -0.247 40.553 40.800 0.000 0.000 0.944 660 D HN 0.465 nan 8.370 nan 0.000 0.447 661 I N 1.170 121.723 120.570 -0.028 0.000 2.179 661 I HA -0.256 3.914 4.170 -0.001 0.000 0.242 661 I C 2.617 178.665 176.117 -0.115 0.000 1.088 661 I CA 1.042 62.307 61.300 -0.058 0.000 1.357 661 I CB -0.388 37.609 38.000 -0.006 0.000 1.051 661 I HN -0.076 nan 8.210 nan 0.000 0.409 662 A N 1.161 123.946 122.820 -0.058 0.000 1.892 662 A HA -0.258 4.062 4.320 -0.001 0.000 0.218 662 A C 2.434 179.952 177.584 -0.111 0.000 1.188 662 A CA 1.872 53.887 52.037 -0.037 0.000 0.631 662 A CB -0.716 18.298 19.000 0.022 0.000 0.822 662 A HN 0.338 nan 8.150 nan 0.000 0.447 663 R N -0.153 120.294 120.500 -0.087 0.000 2.083 663 R HA -0.180 4.160 4.340 -0.001 0.000 0.237 663 R C 2.356 178.550 176.300 -0.177 0.000 1.137 663 R CA 1.868 57.918 56.100 -0.082 0.000 0.951 663 R CB -0.382 29.890 30.300 -0.048 0.000 0.851 663 R HN 0.806 nan 8.270 nan 0.000 0.434 664 K N 0.887 121.152 120.400 -0.224 0.000 2.288 664 K HA -0.063 4.256 4.320 -0.001 0.000 0.201 664 K C 1.320 177.545 176.600 -0.625 0.000 1.048 664 K CA 1.281 57.381 56.287 -0.311 0.000 0.956 664 K CB 0.159 32.545 32.500 -0.191 0.000 0.746 664 K HN -0.008 nan 8.250 nan 0.000 0.461 665 K N 0.382 120.399 120.400 -0.639 0.000 2.404 665 K HA 0.036 4.356 4.320 -0.001 0.000 0.194 665 K C -0.563 175.551 176.600 -0.811 0.000 1.023 665 K CA 0.081 55.866 56.287 -0.837 0.000 1.094 665 K CB 0.133 31.999 32.500 -1.056 0.000 0.841 665 K HN 0.319 nan 8.250 nan 0.000 0.523 666 H N -0.417 118.528 119.070 -0.207 0.000 2.820 666 H HA -0.169 4.386 4.556 -0.002 0.000 0.295 666 H C -0.760 174.587 175.328 0.032 0.000 1.187 666 H CA 0.692 56.698 56.048 -0.070 0.000 1.144 666 H CB -2.905 26.835 29.762 -0.036 0.000 1.354 666 H HN 0.508 nan 8.280 nan 0.000 0.395 667 H N 0.918 119.994 119.070 0.010 0.000 2.982 667 H HA 0.083 4.638 4.556 -0.001 0.000 0.261 667 H C 1.554 176.890 175.328 0.015 0.000 1.603 667 H CA -0.316 55.737 56.048 0.009 0.000 1.398 667 H CB 1.005 30.754 29.762 -0.021 0.000 1.693 667 H HN 0.098 nan 8.280 nan 0.000 0.535 668 K N 2.374 122.860 120.400 0.143 0.000 2.103 668 K HA -0.136 4.183 4.320 -0.001 0.000 0.204 668 K C 1.967 178.603 176.600 0.059 0.000 1.052 668 K CA 1.181 57.519 56.287 0.085 0.000 0.945 668 K CB 0.244 32.786 32.500 0.070 0.000 0.722 668 K HN 0.547 nan 8.250 nan 0.000 0.443 669 E N -0.474 119.758 120.200 0.053 0.000 2.077 669 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 669 E C 1.698 178.315 176.600 0.028 0.000 0.989 669 E CA 1.535 57.953 56.400 0.030 0.000 0.800 669 E CB -0.116 29.594 29.700 0.017 0.000 0.746 669 E HN 0.391 nan 8.360 nan 0.000 0.452 670 C N 1.155 120.479 119.300 0.041 0.000 2.432 670 C HA -0.107 4.352 4.460 -0.001 0.000 0.277 670 C C 2.369 177.378 174.990 0.031 0.000 1.249 670 C CA 1.138 60.179 59.018 0.037 0.000 1.725 670 C CB -1.024 26.753 27.740 0.062 0.000 2.028 670 C HN 0.552 nan 8.230 nan 0.000 0.477 671 E N 0.914 121.137 120.200 0.039 0.000 2.085 671 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 671 E C 1.946 178.554 176.600 0.014 0.000 0.994 671 E CA 1.367 57.780 56.400 0.020 0.000 0.801 671 E CB -0.308 29.405 29.700 0.022 0.000 0.743 671 E HN 0.682 nan 8.360 nan 0.000 0.453 672 E N 0.849 121.060 120.200 0.018 0.000 2.051 672 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 672 E C 2.243 178.849 176.600 0.010 0.000 0.991 672 E CA 0.802 57.210 56.400 0.013 0.000 0.799 672 E CB -0.106 29.603 29.700 0.015 0.000 0.748 672 E HN 0.217 nan 8.360 nan 0.000 0.449 673 L N 0.561 121.790 121.223 0.010 0.000 2.042 673 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 673 L C 2.461 179.334 176.870 0.004 0.000 1.076 673 L CA 1.015 55.859 54.840 0.006 0.000 0.749 673 L CB -0.399 41.663 42.059 0.004 0.000 0.893 673 L HN 0.178 nan 8.230 nan 0.000 0.432 674 L N -0.721 120.503 121.223 0.001 0.000 2.093 674 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 674 L C 2.496 179.368 176.870 0.003 0.000 1.085 674 L CA 1.142 55.980 54.840 -0.004 0.000 0.755 674 L CB -0.423 41.627 42.059 -0.016 0.000 0.904 674 L HN 0.239 nan 8.230 nan 0.000 0.435 675 E N -0.262 119.940 120.200 0.004 0.000 2.077 675 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 675 E C 2.264 178.874 176.600 0.015 0.000 0.989 675 E CA 1.210 57.612 56.400 0.005 0.000 0.800 675 E CB -0.062 29.639 29.700 0.001 0.000 0.746 675 E HN 0.527 nan 8.360 nan 0.000 0.452 676 Q N 0.269 120.079 119.800 0.016 0.000 2.084 676 Q HA -0.164 4.175 4.340 -0.001 0.000 0.202 676 Q C 2.271 178.289 176.000 0.030 0.000 0.978 676 Q CA 1.353 57.169 55.803 0.021 0.000 0.844 676 Q CB -0.214 28.533 28.738 0.015 0.000 0.898 676 Q HN 0.247 nan 8.270 nan 0.000 0.426 677 A N 1.121 123.956 122.820 0.025 0.000 1.865 677 A HA -0.312 4.007 4.320 -0.001 0.000 0.217 677 A C 2.039 179.658 177.584 0.058 0.000 1.191 677 A CA 1.861 53.915 52.037 0.028 0.000 0.623 677 A CB -0.745 18.263 19.000 0.013 0.000 0.826 677 A HN 0.411 nan 8.150 nan 0.000 0.444 678 Q N -0.794 119.049 119.800 0.072 0.000 2.124 678 Q HA -0.113 4.227 4.340 -0.001 0.000 0.202 678 Q C 2.173 178.300 176.000 0.211 0.000 0.977 678 Q CA 1.517 57.404 55.803 0.141 0.000 0.850 678 Q CB -0.342 28.447 28.738 0.086 0.000 0.901 678 Q HN 0.635 nan 8.270 nan 0.000 0.429 679 A N 0.340 123.232 122.820 0.119 0.000 1.877 679 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 679 A C 2.255 179.923 177.584 0.140 0.000 1.186 679 A CA 1.601 53.711 52.037 0.122 0.000 0.620 679 A CB -1.418 17.619 19.000 0.060 0.000 0.822 679 A HN 0.595 nan 8.150 nan 0.000 0.443 680 G N -0.790 108.067 108.800 0.096 0.000 2.491 680 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.218 680 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.218 680 G C 1.598 176.543 174.900 0.075 0.000 1.180 680 G CA 1.809 46.952 45.100 0.072 0.000 0.774 680 G HN 0.431 nan 8.290 nan 0.000 0.562 681 T N 0.930 115.532 114.554 0.079 0.000 2.665 681 T HA -0.127 4.222 4.350 -0.001 0.000 0.268 681 T C 1.775 176.416 174.700 -0.098 0.000 1.035 681 T CA 1.197 63.289 62.100 -0.014 0.000 1.151 681 T CB -0.318 68.541 68.868 -0.016 0.000 0.862 681 T HN 0.228 nan 8.240 nan 0.000 0.438 682 F N 0.792 120.763 119.950 0.034 0.000 2.731 682 F HA 0.443 4.969 4.527 -0.002 0.000 0.304 682 F C 2.005 177.828 175.800 0.039 0.000 1.133 682 F CA -0.536 57.486 58.000 0.037 0.000 1.380 682 F CB -0.342 38.665 39.000 0.013 0.000 1.079 682 F HN 0.112 nan 8.300 nan 0.000 0.550 683 A N -0.561 122.351 122.820 0.153 0.000 2.169 683 A HA -0.018 4.301 4.320 -0.001 0.000 0.212 683 A C 0.569 178.211 177.584 0.096 0.000 1.153 683 A CA 0.072 52.174 52.037 0.109 0.000 0.756 683 A CB -0.679 18.377 19.000 0.094 0.000 0.813 683 A HN 0.244 nan 8.150 nan 0.000 0.471 684 F N 2.442 122.359 119.950 -0.054 0.000 2.411 684 F HA 0.531 5.057 4.527 -0.002 0.000 0.350 684 F C -2.166 173.575 175.800 -0.097 0.000 1.114 684 F CA -3.094 54.862 58.000 -0.074 0.000 1.135 684 F CB 0.877 39.816 39.000 -0.102 0.000 1.120 684 F HN -0.020 nan 8.300 nan 0.000 0.495 685 P HA 0.272 nan 4.420 nan 0.000 0.275 685 P C -1.542 175.383 177.300 -0.624 0.000 1.228 685 P CA -0.432 62.302 63.100 -0.610 0.000 0.786 685 P CB 1.564 32.926 31.700 -0.564 0.000 0.927 686 L N 3.466 124.424 121.223 -0.441 0.000 2.485 686 L HA 0.302 4.642 4.340 -0.001 0.000 0.260 686 L C -0.728 175.983 176.870 -0.265 0.000 0.998 686 L CA -0.608 54.077 54.840 -0.260 0.000 0.883 686 L CB 0.103 42.103 42.059 -0.098 0.000 1.196 686 L HN 0.368 nan 8.230 nan 0.000 0.443 687 H N 4.221 123.303 119.070 0.021 0.000 2.767 687 H HA 0.251 4.806 4.556 -0.001 0.000 0.316 687 H C -0.082 175.328 175.328 0.137 0.000 1.059 687 H CA -0.260 55.822 56.048 0.056 0.000 1.461 687 H CB 1.491 31.270 29.762 0.028 0.000 1.475 687 H HN 0.359 nan 8.280 nan 0.000 0.531 688 V N 4.465 124.515 119.914 0.227 0.000 2.008 688 V HA -0.055 4.065 4.120 -0.001 0.000 0.262 688 V C 0.750 176.941 176.094 0.162 0.000 1.580 688 V CA -0.049 62.387 62.300 0.227 0.000 1.515 688 V CB -0.682 31.245 31.823 0.173 0.000 1.474 688 V HN 0.735 nan 8.190 nan 0.000 0.504 689 D N 0.050 120.480 120.400 0.050 0.000 2.379 689 D HA -0.035 4.604 4.640 -0.001 0.000 0.208 689 D C 0.609 176.775 176.300 -0.223 0.000 1.065 689 D CA -0.490 53.499 54.000 -0.019 0.000 0.848 689 D CB -0.214 40.578 40.800 -0.013 0.000 0.949 689 D HN 0.370 nan 8.370 nan 0.000 0.509 690 Y N 0.252 119.858 120.300 -1.157 0.000 4.490 690 Y HA -0.316 4.233 4.550 -0.000 0.000 0.233 690 Y C 1.892 177.062 175.900 -1.217 0.000 1.101 690 Y CA 0.524 57.616 58.100 -1.679 0.000 2.010 690 Y CB -2.699 35.341 38.460 -0.700 0.000 1.622 690 Y HN 0.214 nan 8.280 nan 0.000 0.675 691 S N -1.206 114.042 115.700 -0.755 0.000 2.419 691 S HA -0.234 4.235 4.470 -0.001 0.000 0.233 691 S C 1.533 176.022 174.600 -0.184 0.000 1.016 691 S CA 1.141 59.164 58.200 -0.296 0.000 0.974 691 S CB -1.026 62.120 63.200 -0.090 0.000 0.786 691 S HN 0.694 nan 8.310 nan 0.000 0.492 692 W N 1.985 123.304 121.300 0.032 0.000 2.538 692 W HA 0.334 4.993 4.660 -0.001 0.000 0.254 692 W C -0.113 176.433 176.519 0.045 0.000 1.249 692 W CA -0.278 57.082 57.345 0.025 0.000 1.253 692 W CB -0.981 28.479 29.460 -0.000 0.000 1.130 692 W HN -0.022 nan 8.180 nan 0.000 0.618 693 V N 3.342 123.138 119.914 -0.197 0.000 2.389 693 V HA 0.075 4.195 4.120 -0.001 0.000 0.264 693 V C 0.402 176.486 176.094 -0.017 0.000 1.049 693 V CA -0.697 61.580 62.300 -0.039 0.000 0.932 693 V CB -0.097 31.686 31.823 -0.068 0.000 1.011 693 V HN -0.094 nan 8.190 nan 0.000 0.475 694 I N 0.000 120.590 120.570 0.033 0.000 2.984 694 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 694 I CA 0.000 61.315 61.300 0.025 0.000 1.566 694 I CB 0.000 38.025 38.000 0.042 0.000 1.214 694 I HN 0.000 nan 8.210 nan 0.000 0.494