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 1f9v_1_A DATA FIRST_RESID 385 DATA SEQUENCE GNIRVYCRIR PALKNLENSD TSLINVNEFD DNSGVQSMEV TKIQNTAQVH DATA SEQUENCE EFKFDKIFDQ QDTNVDVFKE VGQLVQSSLD GYNVCIFAYG QTGSGKTFTM DATA SEQUENCE LNPGDGIIPS TISHIFNWIN KLKTKGWDYK VNCEFIEIYN ENIVDLLRXX DATA SEQUENCE XXXXXXXXXX XKHEIRHDQE TKTTTITNVT SCKLESEEMV EIILKKANXX DATA SEQUENCE XXXXXXXXXE HSSASHSIFI IHLSGSNAXX GAHSYGTLNL VDLAGSERIN DATA SEQUENCE VSQVVGDRLR ETQNINKSLS CLGDVIHALG QPDXXXRHIP FRNSKLTYLL DATA SEQUENCE QYSLTGDSKT LMFVNISPSS SHINETLNSL RFASKVNSTR LV 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 385 G HA2 0.000 nan 3.960 nan 0.000 0.244 385 G HA3 0.000 3.865 3.960 -0.158 0.000 0.244 385 G C 0.000 174.918 174.900 0.030 0.000 0.946 385 G CA 0.000 45.126 45.100 0.042 0.000 0.502 386 N N 0.484 119.207 118.700 0.037 0.000 2.508 386 N HA 0.350 4.995 4.740 -0.158 0.000 0.253 386 N C -0.486 175.032 175.510 0.014 0.000 1.145 386 N CA 0.000 53.059 53.050 0.015 0.000 0.973 386 N CB -0.111 38.377 38.487 0.001 0.000 1.305 386 N HN 0.408 nan 8.380 nan 0.000 0.506 387 I N 2.510 123.085 120.570 0.009 0.000 2.608 387 I HA 0.475 4.551 4.170 -0.158 0.000 0.295 387 I C 0.185 176.300 176.117 -0.004 0.000 1.049 387 I CA -0.779 60.527 61.300 0.009 0.000 1.063 387 I CB 1.954 39.961 38.000 0.012 0.000 1.248 387 I HN 0.087 nan 8.210 nan 0.000 0.424 388 R N 4.076 124.559 120.500 -0.029 0.000 2.771 388 R HA 0.790 5.035 4.340 -0.158 0.000 0.274 388 R C -1.698 174.552 176.300 -0.083 0.000 0.987 388 R CA -0.989 55.085 56.100 -0.043 0.000 0.908 388 R CB 2.847 33.089 30.300 -0.098 0.000 1.213 388 R HN 0.296 nan 8.270 nan 0.000 0.468 389 V N 2.793 122.709 119.914 0.003 0.000 2.531 389 V HA 0.458 4.483 4.120 -0.158 0.000 0.301 389 V C -1.293 174.874 176.094 0.121 0.000 1.034 389 V CA -0.833 61.468 62.300 0.002 0.000 0.865 389 V CB 1.603 33.484 31.823 0.095 0.000 0.995 389 V HN 0.525 nan 8.190 nan 0.000 0.424 390 Y N 2.270 122.446 120.300 -0.206 0.000 2.429 390 Y HA 0.677 5.131 4.550 -0.159 0.000 0.342 390 Y C 0.242 175.801 175.900 -0.568 0.000 1.004 390 Y CA -1.656 56.234 58.100 -0.349 0.000 1.075 390 Y CB 1.834 40.061 38.460 -0.388 0.000 1.214 390 Y HN 0.738 nan 8.280 nan 0.000 0.455 391 C N 4.798 123.899 119.300 -0.331 0.000 2.456 391 C HA 0.825 5.190 4.460 -0.158 0.000 0.325 391 C C -0.466 174.459 174.990 -0.108 0.000 1.217 391 C CA -0.576 58.237 59.018 -0.340 0.000 1.687 391 C CB 0.769 28.277 27.740 -0.386 0.000 2.270 391 C HN 0.976 nan 8.230 nan 0.000 0.499 392 R N 5.371 125.868 120.500 -0.005 0.000 2.502 392 R HA 0.620 4.865 4.340 -0.158 0.000 0.300 392 R C -1.542 174.841 176.300 0.139 0.000 0.984 392 R CA -0.527 55.683 56.100 0.184 0.000 0.882 392 R CB 0.943 31.467 30.300 0.374 0.000 1.180 392 R HN 0.848 nan 8.270 nan 0.000 0.444 393 I N 5.800 126.445 120.570 0.126 0.000 2.304 393 I HA 0.284 4.359 4.170 -0.158 0.000 0.291 393 I C 0.669 176.828 176.117 0.069 0.000 1.018 393 I CA -0.661 60.689 61.300 0.083 0.000 1.260 393 I CB 1.151 39.197 38.000 0.077 0.000 1.390 393 I HN 0.546 nan 8.210 nan 0.000 0.475 394 R N 6.655 127.174 120.500 0.032 0.000 2.560 394 R HA 0.545 4.790 4.340 -0.158 0.000 0.270 394 R C -2.725 173.557 176.300 -0.030 0.000 1.074 394 R CA -1.592 54.494 56.100 -0.024 0.000 1.140 394 R CB -0.299 29.954 30.300 -0.079 0.000 1.073 394 R HN 0.183 nan 8.270 nan 0.000 0.527 395 P HA 0.033 nan 4.420 nan 0.000 0.269 395 P C -0.834 176.444 177.300 -0.037 0.000 1.215 395 P CA -0.044 63.030 63.100 -0.043 0.000 0.780 395 P CB 0.751 32.410 31.700 -0.067 0.000 0.898 396 A N 2.789 125.603 122.820 -0.009 0.000 2.351 396 A HA 0.317 4.542 4.320 -0.158 0.000 0.257 396 A C -0.338 177.243 177.584 -0.006 0.000 1.087 396 A CA -0.223 51.818 52.037 0.006 0.000 0.798 396 A CB -0.294 18.718 19.000 0.021 0.000 1.033 396 A HN 0.465 nan 8.150 nan 0.000 0.488 397 L N 2.417 123.643 121.223 0.006 0.000 2.315 397 L HA 0.187 4.432 4.340 -0.158 0.000 0.283 397 L C 0.618 177.491 176.870 0.005 0.000 1.089 397 L CA 0.441 55.281 54.840 -0.000 0.000 0.833 397 L CB 0.149 42.214 42.059 0.011 0.000 1.170 397 L HN 0.651 nan 8.230 nan 0.000 0.442 398 K N 4.511 124.911 120.400 -0.000 0.000 2.326 398 K HA 0.120 4.345 4.320 -0.158 0.000 0.275 398 K C 0.579 177.181 176.600 0.003 0.000 1.018 398 K CA -0.236 56.052 56.287 0.002 0.000 0.962 398 K CB 0.605 33.105 32.500 0.001 0.000 0.953 398 K HN 0.558 nan 8.250 nan 0.000 0.475 399 N N 0.062 118.764 118.700 0.003 0.000 2.884 399 N HA -0.228 4.417 4.740 -0.158 0.000 0.210 399 N C 0.901 176.412 175.510 0.001 0.000 0.941 399 N CA 1.940 54.991 53.050 0.002 0.000 1.131 399 N CB -1.207 37.282 38.487 0.002 0.000 0.965 399 N HN 0.528 nan 8.380 nan 0.000 0.591 400 L N -0.774 120.451 121.223 0.004 0.000 2.416 400 L HA 0.337 4.583 4.340 -0.158 0.000 0.216 400 L C 0.731 177.602 176.870 0.002 0.000 1.098 400 L CA 0.683 55.525 54.840 0.004 0.000 0.840 400 L CB -0.073 41.992 42.059 0.010 0.000 0.981 400 L HN 0.074 nan 8.230 nan 0.000 0.462 401 E N 0.645 120.849 120.200 0.005 0.000 2.339 401 E HA 0.505 4.761 4.350 -0.158 0.000 0.262 401 E C -1.114 175.485 176.600 -0.001 0.000 0.934 401 E CA -0.771 55.630 56.400 0.001 0.000 0.802 401 E CB 1.944 31.662 29.700 0.031 0.000 1.275 401 E HN 0.278 nan 8.360 nan 0.000 0.427 402 N N -1.658 117.037 118.700 -0.007 0.000 2.961 402 N HA 0.154 4.800 4.740 -0.158 0.000 0.245 402 N C -1.349 174.162 175.510 0.001 0.000 1.404 402 N CA -0.739 52.310 53.050 -0.001 0.000 0.880 402 N CB 1.585 40.069 38.487 -0.005 0.000 1.461 402 N HN 0.194 nan 8.380 nan 0.000 0.510 403 S N -0.715 114.991 115.700 0.010 0.000 2.581 403 S HA 0.212 4.587 4.470 -0.158 0.000 0.245 403 S C -0.301 174.308 174.600 0.015 0.000 1.115 403 S CA -0.527 57.683 58.200 0.017 0.000 1.093 403 S CB -0.561 62.656 63.200 0.027 0.000 0.853 403 S HN 0.501 nan 8.310 nan 0.000 0.479 404 D N 1.572 121.977 120.400 0.007 0.000 2.178 404 D HA -0.065 4.480 4.640 -0.158 0.000 0.201 404 D C 1.669 177.976 176.300 0.010 0.000 0.980 404 D CA 1.669 55.673 54.000 0.007 0.000 0.842 404 D CB -0.038 40.763 40.800 0.001 0.000 0.948 404 D HN 0.644 nan 8.370 nan 0.000 0.472 405 T N -2.641 111.919 114.554 0.010 0.000 3.228 405 T HA 0.367 4.623 4.350 -0.158 0.000 0.278 405 T C 0.294 175.010 174.700 0.026 0.000 1.014 405 T CA -0.436 61.673 62.100 0.015 0.000 0.904 405 T CB 0.020 68.893 68.868 0.009 0.000 1.110 405 T HN 0.049 nan 8.240 nan 0.000 0.541 406 S N 0.654 116.373 115.700 0.032 0.000 2.611 406 S HA 0.763 5.138 4.470 -0.158 0.000 0.268 406 S C -1.957 172.674 174.600 0.051 0.000 1.156 406 S CA -1.102 57.127 58.200 0.048 0.000 0.817 406 S CB 1.961 65.192 63.200 0.052 0.000 1.122 406 S HN 0.404 nan 8.310 nan 0.000 0.466 407 L N 0.780 122.042 121.223 0.065 0.000 2.438 407 L HA 0.751 4.996 4.340 -0.158 0.000 0.270 407 L C -1.918 175.003 176.870 0.085 0.000 0.972 407 L CA -0.578 54.301 54.840 0.065 0.000 0.831 407 L CB 1.405 43.497 42.059 0.056 0.000 1.273 407 L HN 0.876 nan 8.230 nan 0.000 0.405 408 I N 4.505 125.124 120.570 0.081 0.000 2.411 408 I HA 0.407 4.482 4.170 -0.158 0.000 0.284 408 I C -0.799 175.369 176.117 0.085 0.000 1.012 408 I CA -0.466 60.893 61.300 0.099 0.000 1.119 408 I CB 1.672 39.730 38.000 0.095 0.000 1.261 408 I HN 0.666 nan 8.210 nan 0.000 0.448 409 N N 6.198 124.952 118.700 0.090 0.000 2.407 409 N HA 0.455 5.100 4.740 -0.158 0.000 0.277 409 N C -1.386 174.171 175.510 0.077 0.000 0.995 409 N CA -0.380 52.712 53.050 0.070 0.000 0.903 409 N CB 1.709 40.228 38.487 0.054 0.000 1.218 409 N HN 0.205 nan 8.380 nan 0.000 0.487 410 V N 3.741 123.696 119.914 0.069 0.000 2.394 410 V HA 0.413 4.438 4.120 -0.158 0.000 0.282 410 V C 0.131 176.253 176.094 0.047 0.000 1.031 410 V CA -0.973 61.368 62.300 0.069 0.000 0.881 410 V CB 1.051 32.916 31.823 0.069 0.000 0.982 410 V HN 0.690 nan 8.190 nan 0.000 0.451 411 N N 3.229 121.951 118.700 0.037 0.000 2.463 411 N HA 0.242 4.887 4.740 -0.158 0.000 0.270 411 N C -0.068 175.456 175.510 0.024 0.000 1.205 411 N CA -0.627 52.435 53.050 0.019 0.000 0.974 411 N CB 0.919 39.404 38.487 -0.003 0.000 1.197 411 N HN 0.688 nan 8.380 nan 0.000 0.504 412 E N 0.494 120.707 120.200 0.022 0.000 2.383 412 E HA 0.012 4.267 4.350 -0.158 0.000 0.264 412 E C -0.217 176.416 176.600 0.055 0.000 1.050 412 E CA -0.311 56.116 56.400 0.046 0.000 0.896 412 E CB 0.380 30.103 29.700 0.039 0.000 0.982 412 E HN 0.399 nan 8.360 nan 0.000 0.424 413 F N 2.103 122.021 119.950 -0.053 0.000 2.623 413 F HA -0.085 4.345 4.527 -0.161 0.000 0.383 413 F C 0.561 176.335 175.800 -0.043 0.000 1.077 413 F CA 0.310 58.273 58.000 -0.062 0.000 1.268 413 F CB 0.466 39.414 39.000 -0.086 0.000 1.053 413 F HN 0.324 nan 8.300 nan 0.000 0.571 414 D N 5.909 125.876 120.400 -0.722 0.000 2.441 414 D HA 0.059 4.604 4.640 -0.158 0.000 0.221 414 D C 0.743 176.713 176.300 -0.550 0.000 1.156 414 D CA -0.150 53.564 54.000 -0.476 0.000 0.896 414 D CB 0.297 40.876 40.800 -0.368 0.000 1.028 414 D HN 0.556 nan 8.370 nan 0.000 0.509 415 D N 2.642 122.956 120.400 -0.144 0.000 2.149 415 D HA -0.206 4.339 4.640 -0.158 0.000 0.198 415 D C 1.386 177.674 176.300 -0.020 0.000 0.990 415 D CA 0.648 54.685 54.000 0.061 0.000 0.839 415 D CB 0.284 41.159 40.800 0.126 0.000 0.948 415 D HN 0.427 nan 8.370 nan 0.000 0.460 416 N N 0.655 119.314 118.700 -0.068 0.000 2.120 416 N HA -0.125 4.520 4.740 -0.158 0.000 0.188 416 N C 1.698 177.163 175.510 -0.076 0.000 1.024 416 N CA 1.556 54.572 53.050 -0.056 0.000 0.852 416 N CB 0.075 38.527 38.487 -0.058 0.000 1.003 416 N HN 0.151 nan 8.380 nan 0.000 0.424 417 S N -2.163 113.453 115.700 -0.140 0.000 2.511 417 S HA 0.298 4.673 4.470 -0.158 0.000 0.214 417 S C 1.290 175.802 174.600 -0.146 0.000 0.997 417 S CA 0.596 58.715 58.200 -0.134 0.000 0.908 417 S CB 0.439 63.549 63.200 -0.149 0.000 0.803 417 S HN 0.411 nan 8.310 nan 0.000 0.504 418 G N 0.857 109.518 108.800 -0.232 0.000 2.136 418 G HA2 -0.209 3.656 3.960 -0.158 0.000 0.242 418 G HA3 -0.209 3.656 3.960 -0.158 0.000 0.242 418 G C 0.122 174.909 174.900 -0.188 0.000 0.989 418 G CA 0.482 45.516 45.100 -0.111 0.000 0.682 418 G HN 1.664 nan 8.290 nan 0.000 0.522 419 V N -3.967 115.643 119.914 -0.506 0.000 3.160 419 V HA 0.925 4.950 4.120 -0.158 0.000 0.310 419 V C -0.511 175.299 176.094 -0.473 0.000 1.181 419 V CA -0.788 61.338 62.300 -0.291 0.000 1.047 419 V CB 2.053 33.793 31.823 -0.139 0.000 1.068 419 V HN 0.561 nan 8.190 nan 0.000 0.441 420 Q N 0.863 120.585 119.800 -0.130 0.000 2.356 420 Q HA 0.742 4.987 4.340 -0.158 0.000 0.270 420 Q C -0.719 175.263 176.000 -0.031 0.000 1.058 420 Q CA -0.375 55.392 55.803 -0.060 0.000 0.802 420 Q CB 2.329 31.144 28.738 0.129 0.000 1.303 420 Q HN 1.253 nan 8.270 nan 0.000 0.444 421 S N 3.377 119.053 115.700 -0.040 0.000 2.648 421 S HA 0.902 5.277 4.470 -0.158 0.000 0.305 421 S C -0.380 174.243 174.600 0.038 0.000 1.094 421 S CA -0.856 57.327 58.200 -0.029 0.000 0.983 421 S CB 1.523 64.682 63.200 -0.068 0.000 1.101 421 S HN 0.740 nan 8.310 nan 0.000 0.514 422 M N -0.271 119.376 119.600 0.079 0.000 2.569 422 M HA 0.697 5.083 4.480 -0.158 0.000 0.279 422 M C -1.940 174.451 176.300 0.151 0.000 1.253 422 M CA -0.594 54.789 55.300 0.137 0.000 0.867 422 M CB 2.078 34.808 32.600 0.217 0.000 1.727 422 M HN 0.654 nan 8.290 nan 0.000 0.467 423 E N 1.082 121.368 120.200 0.143 0.000 2.272 423 E HA 0.683 4.938 4.350 -0.158 0.000 0.269 423 E C -1.646 175.063 176.600 0.182 0.000 0.877 423 E CA -0.999 55.476 56.400 0.126 0.000 0.755 423 E CB 3.425 33.156 29.700 0.051 0.000 1.192 423 E HN 0.521 nan 8.360 nan 0.000 0.422 424 V N 2.367 122.429 119.914 0.247 0.000 2.487 424 V HA 0.507 4.532 4.120 -0.158 0.000 0.298 424 V C -0.506 175.743 176.094 0.259 0.000 1.028 424 V CA -0.513 61.942 62.300 0.259 0.000 0.860 424 V CB 2.025 34.050 31.823 0.337 0.000 0.991 424 V HN 0.717 nan 8.190 nan 0.000 0.427 425 T N 4.412 119.074 114.554 0.180 0.000 2.886 425 T HA 0.478 4.733 4.350 -0.158 0.000 0.292 425 T C -0.629 174.147 174.700 0.127 0.000 1.012 425 T CA -0.846 61.347 62.100 0.156 0.000 0.982 425 T CB 1.774 70.694 68.868 0.086 0.000 1.018 425 T HN 0.517 nan 8.240 nan 0.000 0.451 426 K N 2.050 122.528 120.400 0.130 0.000 2.183 426 K HA 0.445 4.670 4.320 -0.158 0.000 0.274 426 K C 1.122 177.760 176.600 0.065 0.000 1.009 426 K CA -0.667 55.675 56.287 0.092 0.000 0.888 426 K CB 1.808 34.368 32.500 0.100 0.000 1.078 426 K HN 0.528 nan 8.250 nan 0.000 0.459 427 I N 3.090 123.688 120.570 0.047 0.000 2.335 427 I HA -0.353 3.722 4.170 -0.158 0.000 0.251 427 I C 2.359 178.494 176.117 0.030 0.000 1.129 427 I CA 1.634 62.955 61.300 0.034 0.000 1.402 427 I CB 0.090 38.105 38.000 0.026 0.000 1.069 427 I HN 0.708 nan 8.210 nan 0.000 0.424 428 Q N 0.332 120.152 119.800 0.033 0.000 2.291 428 Q HA -0.211 4.034 4.340 -0.158 0.000 0.206 428 Q C 0.385 176.401 176.000 0.027 0.000 0.976 428 Q CA 1.398 57.218 55.803 0.028 0.000 0.875 428 Q CB -0.247 28.509 28.738 0.031 0.000 0.927 428 Q HN 0.417 nan 8.270 nan 0.000 0.450 429 N N 0.001 118.721 118.700 0.033 0.000 2.824 429 N HA 0.023 4.668 4.740 -0.158 0.000 0.224 429 N C -0.387 175.136 175.510 0.022 0.000 1.418 429 N CA 0.236 53.301 53.050 0.025 0.000 0.743 429 N CB 0.939 39.442 38.487 0.028 0.000 1.395 429 N HN 0.224 nan 8.380 nan 0.000 0.548 430 T N -1.896 112.668 114.554 0.016 0.000 3.155 430 T HA 0.055 4.310 4.350 -0.158 0.000 0.264 430 T C 1.534 176.230 174.700 -0.006 0.000 1.160 430 T CA 0.792 62.899 62.100 0.013 0.000 1.075 430 T CB 0.065 68.941 68.868 0.013 0.000 0.921 430 T HN 0.322 nan 8.240 nan 0.000 0.533 431 A N 0.671 123.482 122.820 -0.015 0.000 2.067 431 A HA 0.154 4.379 4.320 -0.158 0.000 0.217 431 A C 1.482 179.030 177.584 -0.060 0.000 1.156 431 A CA 0.205 52.224 52.037 -0.031 0.000 0.683 431 A CB -0.277 18.707 19.000 -0.026 0.000 0.808 431 A HN 0.627 nan 8.150 nan 0.000 0.455 432 Q N 0.868 120.626 119.800 -0.071 0.000 2.430 432 Q HA 0.481 4.726 4.340 -0.158 0.000 0.245 432 Q C -1.676 174.196 176.000 -0.213 0.000 1.021 432 Q CA -0.291 55.417 55.803 -0.159 0.000 0.867 432 Q CB 0.875 29.520 28.738 -0.155 0.000 1.210 432 Q HN 0.150 nan 8.270 nan 0.000 0.487 433 V N 4.591 124.370 119.914 -0.225 0.000 2.370 433 V HA 0.246 4.271 4.120 -0.158 0.000 0.283 433 V C -0.756 175.167 176.094 -0.284 0.000 1.023 433 V CA -0.784 61.417 62.300 -0.165 0.000 0.857 433 V CB 1.081 32.852 31.823 -0.087 0.000 0.985 433 V HN 0.766 nan 8.190 nan 0.000 0.443 434 H N 2.686 121.707 119.070 -0.082 0.000 2.652 434 H HA 0.441 4.906 4.556 -0.151 0.000 0.298 434 H C 0.016 175.077 175.328 -0.445 0.000 1.076 434 H CA -0.146 55.751 56.048 -0.252 0.000 1.360 434 H CB 0.804 30.525 29.762 -0.067 0.000 1.421 434 H HN 0.729 nan 8.280 nan 0.000 0.464 435 E N 3.281 123.166 120.200 -0.525 0.000 2.204 435 E HA 0.447 4.702 4.350 -0.158 0.000 0.276 435 E C -1.295 174.811 176.600 -0.824 0.000 0.974 435 E CA -0.663 55.463 56.400 -0.457 0.000 0.815 435 E CB 0.824 30.367 29.700 -0.261 0.000 1.119 435 E HN 0.378 nan 8.360 nan 0.000 0.393 436 F N 1.800 121.688 119.950 -0.104 0.000 2.601 436 F HA 0.490 4.933 4.527 -0.142 0.000 0.309 436 F C -0.304 175.211 175.800 -0.477 0.000 1.089 436 F CA -0.933 56.886 58.000 -0.301 0.000 0.940 436 F CB 2.112 40.979 39.000 -0.221 0.000 1.273 436 F HN 0.227 nan 8.300 nan 0.000 0.450 437 K N 2.043 122.104 120.400 -0.565 0.000 2.427 437 K HA 0.741 4.966 4.320 -0.158 0.000 0.252 437 K C -1.751 174.382 176.600 -0.778 0.000 0.931 437 K CA -0.613 55.382 56.287 -0.487 0.000 0.793 437 K CB 2.270 34.618 32.500 -0.254 0.000 1.211 437 K HN 0.387 nan 8.250 nan 0.000 0.426 438 F N -0.165 119.820 119.950 0.059 0.000 2.675 438 F HA 0.236 4.668 4.527 -0.159 0.000 0.324 438 F C 1.221 177.074 175.800 0.088 0.000 1.106 438 F CA -0.950 57.091 58.000 0.068 0.000 0.970 438 F CB 0.973 40.009 39.000 0.060 0.000 1.385 438 F HN 0.483 nan 8.300 nan 0.000 0.489 439 D N -0.037 120.587 120.400 0.374 0.000 2.219 439 D HA -0.063 4.483 4.640 -0.158 0.000 0.205 439 D C 0.297 176.762 176.300 0.275 0.000 0.970 439 D CA 1.569 55.771 54.000 0.337 0.000 0.851 439 D CB 0.401 41.442 40.800 0.402 0.000 0.943 439 D HN 0.259 nan 8.370 nan 0.000 0.488 440 K N -0.187 120.278 120.400 0.108 0.000 2.572 440 K HA 0.390 4.615 4.320 -0.158 0.000 0.263 440 K C -2.081 174.293 176.600 -0.377 0.000 0.932 440 K CA -0.386 55.705 56.287 -0.327 0.000 0.838 440 K CB 1.646 33.486 32.500 -1.100 0.000 1.366 440 K HN -0.220 nan 8.250 nan 0.000 0.425 441 I N 4.484 124.823 120.570 -0.385 0.000 2.439 441 I HA 0.400 4.475 4.170 -0.158 0.000 0.285 441 I C -1.005 174.893 176.117 -0.366 0.000 1.021 441 I CA -0.759 60.392 61.300 -0.249 0.000 1.091 441 I CB 1.112 39.123 38.000 0.019 0.000 1.242 441 I HN 0.440 nan 8.210 nan 0.000 0.439 442 F N 4.457 124.367 119.950 -0.066 0.000 2.408 442 F HA 0.301 4.730 4.527 -0.164 0.000 0.344 442 F C 0.621 176.428 175.800 0.013 0.000 1.112 442 F CA -0.573 57.411 58.000 -0.026 0.000 1.096 442 F CB 0.804 39.807 39.000 0.004 0.000 1.129 442 F HN 0.481 nan 8.300 nan 0.000 0.486 443 D N 0.874 121.388 120.400 0.191 0.000 2.564 443 D HA 0.208 4.753 4.640 -0.158 0.000 0.273 443 D C 0.581 176.950 176.300 0.115 0.000 1.192 443 D CA -0.529 53.546 54.000 0.125 0.000 1.080 443 D CB 0.368 41.219 40.800 0.085 0.000 1.160 443 D HN 0.435 nan 8.370 nan 0.000 0.607 444 Q N -1.254 118.591 119.800 0.075 0.000 2.297 444 Q HA -0.108 4.137 4.340 -0.158 0.000 0.208 444 Q C 1.629 177.657 176.000 0.047 0.000 0.981 444 Q CA 1.359 57.192 55.803 0.049 0.000 0.876 444 Q CB -0.105 28.652 28.738 0.032 0.000 0.921 444 Q HN 0.408 nan 8.270 nan 0.000 0.446 445 Q N 0.228 120.064 119.800 0.061 0.000 2.389 445 Q HA 0.001 4.246 4.340 -0.158 0.000 0.204 445 Q C -0.281 175.762 176.000 0.072 0.000 0.944 445 Q CA 0.476 56.313 55.803 0.056 0.000 0.908 445 Q CB 0.323 29.093 28.738 0.053 0.000 1.002 445 Q HN 0.409 nan 8.270 nan 0.000 0.493 446 D N 2.888 123.351 120.400 0.105 0.000 2.338 446 D HA 0.038 4.583 4.640 -0.158 0.000 0.255 446 D C 0.511 176.856 176.300 0.074 0.000 1.237 446 D CA 0.289 54.364 54.000 0.124 0.000 0.883 446 D CB 1.029 41.980 40.800 0.251 0.000 1.087 446 D HN 0.140 nan 8.370 nan 0.000 0.485 447 T N 0.454 115.043 114.554 0.059 0.000 2.788 447 T HA 0.111 4.366 4.350 -0.158 0.000 0.280 447 T C 1.352 176.074 174.700 0.037 0.000 0.984 447 T CA -0.646 61.493 62.100 0.065 0.000 0.972 447 T CB 0.888 69.791 68.868 0.058 0.000 1.039 447 T HN 0.003 nan 8.240 nan 0.000 0.530 448 N N -0.146 118.594 118.700 0.065 0.000 2.166 448 N HA -0.075 4.571 4.740 -0.158 0.000 0.186 448 N C 1.843 177.342 175.510 -0.020 0.000 1.019 448 N CA 0.690 53.736 53.050 -0.006 0.000 0.856 448 N CB -0.917 37.530 38.487 -0.066 0.000 0.993 448 N HN 0.462 nan 8.380 nan 0.000 0.426 449 V N 1.410 121.322 119.914 -0.004 0.000 2.343 449 V HA -0.191 3.835 4.120 -0.158 0.000 0.247 449 V C 1.521 177.643 176.094 0.047 0.000 1.051 449 V CA 1.585 63.896 62.300 0.019 0.000 1.036 449 V CB -0.410 31.417 31.823 0.007 0.000 0.654 449 V HN 0.254 nan 8.190 nan 0.000 0.451 450 D N -0.070 120.347 120.400 0.028 0.000 2.117 450 D HA -0.128 4.417 4.640 -0.158 0.000 0.197 450 D C 2.183 178.490 176.300 0.012 0.000 0.987 450 D CA 1.221 55.248 54.000 0.044 0.000 0.829 450 D CB -0.295 40.547 40.800 0.071 0.000 0.961 450 D HN 0.327 nan 8.370 nan 0.000 0.460 451 V N 0.747 120.569 119.914 -0.153 0.000 2.343 451 V HA -0.223 3.802 4.120 -0.158 0.000 0.247 451 V C 2.133 178.188 176.094 -0.065 0.000 1.051 451 V CA 1.129 63.175 62.300 -0.424 0.000 1.036 451 V CB -0.527 31.005 31.823 -0.485 0.000 0.654 451 V HN 0.074 nan 8.190 nan 0.000 0.451 452 F N 0.823 120.701 119.950 -0.121 0.000 2.451 452 F HA -0.074 4.357 4.527 -0.160 0.000 0.299 452 F C 2.192 177.955 175.800 -0.061 0.000 1.101 452 F CA 1.197 59.144 58.000 -0.088 0.000 1.436 452 F CB -0.264 38.659 39.000 -0.128 0.000 1.074 452 F HN 0.062 nan 8.300 nan 0.000 0.553 453 K N -0.194 120.195 120.400 -0.019 0.000 2.209 453 K HA -0.158 4.067 4.320 -0.158 0.000 0.204 453 K C 1.770 178.302 176.600 -0.113 0.000 1.048 453 K CA 1.347 57.598 56.287 -0.059 0.000 0.940 453 K CB -0.040 32.466 32.500 0.009 0.000 0.729 453 K HN 0.278 nan 8.250 nan 0.000 0.451 454 E N 0.158 120.329 120.200 -0.048 0.000 2.075 454 E HA -0.053 4.202 4.350 -0.158 0.000 0.190 454 E C 2.185 178.758 176.600 -0.046 0.000 0.969 454 E CA 0.626 57.035 56.400 0.015 0.000 0.815 454 E CB -0.278 29.522 29.700 0.167 0.000 0.776 454 E HN 0.003 nan 8.360 nan 0.000 0.457 455 V N 1.560 121.393 119.914 -0.134 0.000 2.490 455 V HA -0.156 3.869 4.120 -0.158 0.000 0.250 455 V C 2.383 178.087 176.094 -0.651 0.000 1.061 455 V CA 1.848 63.982 62.300 -0.278 0.000 1.064 455 V CB -1.232 30.472 31.823 -0.199 0.000 0.670 455 V HN 0.305 nan 8.190 nan 0.000 0.461 456 G N 0.085 108.167 108.800 -1.198 0.000 2.442 456 G HA2 -0.281 3.584 3.960 -0.158 0.000 0.219 456 G HA3 -0.281 3.584 3.960 -0.158 0.000 0.219 456 G C 1.439 176.169 174.900 -0.283 0.000 1.141 456 G CA 0.894 45.352 45.100 -1.069 0.000 0.763 456 G HN 0.620 nan 8.290 nan 0.000 0.554 457 Q N -0.383 119.300 119.800 -0.195 0.000 2.226 457 Q HA -0.013 4.232 4.340 -0.158 0.000 0.204 457 Q C 2.422 178.365 176.000 -0.094 0.000 0.975 457 Q CA 0.994 56.759 55.803 -0.062 0.000 0.866 457 Q CB -0.262 28.447 28.738 -0.049 0.000 0.915 457 Q HN 0.510 nan 8.270 nan 0.000 0.440 458 L N 0.938 122.091 121.223 -0.117 0.000 2.049 458 L HA -0.087 4.158 4.340 -0.158 0.000 0.203 458 L C 2.283 179.088 176.870 -0.109 0.000 1.074 458 L CA 1.285 56.055 54.840 -0.116 0.000 0.749 458 L CB -0.635 41.366 42.059 -0.096 0.000 0.907 458 L HN 0.118 nan 8.230 nan 0.000 0.439 459 V N -0.511 119.359 119.914 -0.074 0.000 2.594 459 V HA -0.262 3.763 4.120 -0.158 0.000 0.253 459 V C 2.353 178.411 176.094 -0.061 0.000 1.069 459 V CA 1.811 64.093 62.300 -0.029 0.000 1.082 459 V CB -1.705 30.160 31.823 0.070 0.000 0.680 459 V HN 0.854 nan 8.190 nan 0.000 0.469 460 Q N 2.452 122.207 119.800 -0.075 0.000 2.369 460 Q HA -0.135 4.111 4.340 -0.158 0.000 0.206 460 Q C 2.159 177.945 176.000 -0.356 0.000 0.963 460 Q CA 1.697 57.321 55.803 -0.299 0.000 0.894 460 Q CB -0.649 27.816 28.738 -0.456 0.000 0.965 460 Q HN 0.794 nan 8.270 nan 0.000 0.475 461 S N 0.016 115.578 115.700 -0.230 0.000 2.469 461 S HA -0.083 4.293 4.470 -0.158 0.000 0.238 461 S C 1.880 176.459 174.600 -0.035 0.000 0.998 461 S CA 1.074 59.177 58.200 -0.162 0.000 0.957 461 S CB -0.264 62.782 63.200 -0.257 0.000 0.764 461 S HN 0.360 nan 8.310 nan 0.000 0.514 462 S N 1.241 116.879 115.700 -0.104 0.000 2.447 462 S HA 0.207 4.582 4.470 -0.158 0.000 0.233 462 S C 1.486 175.988 174.600 -0.163 0.000 1.006 462 S CA 0.743 58.888 58.200 -0.092 0.000 0.957 462 S CB -0.463 62.660 63.200 -0.128 0.000 0.773 462 S HN 0.547 nan 8.310 nan 0.000 0.507 463 L N 0.711 121.766 121.223 -0.280 0.000 2.395 463 L HA 0.000 4.245 4.340 -0.158 0.000 0.218 463 L C 1.142 177.859 176.870 -0.255 0.000 1.130 463 L CA 0.701 55.313 54.840 -0.381 0.000 0.826 463 L CB -0.169 41.504 42.059 -0.644 0.000 0.941 463 L HN 0.112 nan 8.230 nan 0.000 0.451 464 D N -0.229 120.069 120.400 -0.168 0.000 2.339 464 D HA 0.128 4.673 4.640 -0.158 0.000 0.217 464 D C 1.577 177.802 176.300 -0.126 0.000 1.050 464 D CA 0.908 54.842 54.000 -0.111 0.000 0.856 464 D CB 0.820 41.639 40.800 0.032 0.000 0.922 464 D HN 0.298 nan 8.370 nan 0.000 0.518 465 G N 0.306 109.047 108.800 -0.098 0.000 2.176 465 G HA2 -0.274 3.591 3.960 -0.158 0.000 0.232 465 G HA3 -0.274 3.591 3.960 -0.158 0.000 0.232 465 G C -0.040 174.776 174.900 -0.140 0.000 0.986 465 G CA -0.459 44.575 45.100 -0.110 0.000 0.643 465 G HN 0.303 nan 8.290 nan 0.000 0.522 466 Y N 1.161 121.425 120.300 -0.061 0.000 2.304 466 Y HA 0.493 4.948 4.550 -0.158 0.000 0.327 466 Y C 0.934 176.807 175.900 -0.045 0.000 1.209 466 Y CA -0.482 57.590 58.100 -0.045 0.000 1.299 466 Y CB 0.669 39.093 38.460 -0.060 0.000 1.249 466 Y HN 0.067 nan 8.280 nan 0.000 0.519 467 N N 1.148 119.941 118.700 0.154 0.000 2.509 467 N HA 0.476 5.122 4.740 -0.158 0.000 0.287 467 N C -1.272 174.283 175.510 0.074 0.000 1.121 467 N CA -0.312 52.790 53.050 0.087 0.000 0.977 467 N CB 1.773 40.317 38.487 0.096 0.000 1.167 467 N HN 0.258 nan 8.380 nan 0.000 0.476 468 V N 1.003 120.927 119.914 0.017 0.000 2.709 468 V HA 0.439 4.464 4.120 -0.158 0.000 0.308 468 V C -0.570 175.490 176.094 -0.057 0.000 1.062 468 V CA -0.636 61.654 62.300 -0.017 0.000 0.901 468 V CB 2.087 33.883 31.823 -0.044 0.000 1.003 468 V HN 0.699 nan 8.190 nan 0.000 0.425 469 C N 5.503 124.758 119.300 -0.075 0.000 2.441 469 C HA 0.706 5.071 4.460 -0.158 0.000 0.318 469 C C -0.341 174.497 174.990 -0.254 0.000 1.222 469 C CA -0.621 58.260 59.018 -0.228 0.000 1.474 469 C CB 0.813 28.447 27.740 -0.177 0.000 2.125 469 C HN 0.739 nan 8.230 nan 0.000 0.479 470 I N 3.217 123.554 120.570 -0.390 0.000 2.468 470 I HA 0.415 4.490 4.170 -0.158 0.000 0.285 470 I C -1.167 174.774 176.117 -0.294 0.000 1.039 470 I CA -0.141 61.038 61.300 -0.200 0.000 1.074 470 I CB 1.144 39.084 38.000 -0.100 0.000 1.228 470 I HN 0.468 nan 8.210 nan 0.000 0.436 471 F N 4.839 124.851 119.950 0.103 0.000 2.426 471 F HA 0.610 5.059 4.527 -0.130 0.000 0.348 471 F C 0.571 176.480 175.800 0.181 0.000 1.124 471 F CA -0.695 57.379 58.000 0.124 0.000 1.008 471 F CB 1.740 40.823 39.000 0.138 0.000 1.139 471 F HN 0.413 nan 8.300 nan 0.000 0.452 472 A N 4.531 127.528 122.820 0.296 0.000 2.269 472 A HA 0.495 4.720 4.320 -0.158 0.000 0.302 472 A C -1.553 176.195 177.584 0.274 0.000 1.266 472 A CA -0.377 51.819 52.037 0.264 0.000 0.894 472 A CB -0.080 18.982 19.000 0.104 0.000 1.147 472 A HN 0.779 nan 8.150 nan 0.000 0.537 473 Y N 2.014 122.400 120.300 0.143 0.000 2.446 473 Y HA 0.639 4.781 4.550 -0.679 0.000 0.345 473 Y C 0.326 176.220 175.900 -0.011 0.000 0.984 473 Y CA 0.549 58.656 58.100 0.012 0.000 1.058 473 Y CB 1.985 40.411 38.460 -0.058 0.000 1.220 473 Y HN 1.207 nan 8.280 nan 0.000 0.455 474 G N 4.027 112.533 108.800 -0.490 0.000 2.350 474 G HA2 0.174 4.039 3.960 -0.158 0.000 0.304 474 G HA3 0.174 4.039 3.960 -0.158 0.000 0.304 474 G C -1.978 172.734 174.900 -0.314 0.000 1.421 474 G CA -0.902 44.038 45.100 -0.266 0.000 0.934 474 G HN 0.891 nan 8.290 nan 0.000 0.632 475 Q N -0.419 119.259 119.800 -0.203 0.000 2.454 475 Q HA 0.533 4.778 4.340 -0.158 0.000 0.247 475 Q C -0.009 175.904 176.000 -0.145 0.000 1.028 475 Q CA 0.071 55.770 55.803 -0.173 0.000 0.910 475 Q CB 0.403 29.065 28.738 -0.126 0.000 1.276 475 Q HN 0.369 nan 8.270 nan 0.000 0.489 476 T N 1.370 115.852 114.554 -0.119 0.000 2.902 476 T HA 0.327 4.582 4.350 -0.158 0.000 0.301 476 T C 1.030 175.665 174.700 -0.108 0.000 1.012 476 T CA 0.966 63.011 62.100 -0.091 0.000 1.151 476 T CB 0.143 68.972 68.868 -0.065 0.000 0.946 476 T HN 0.963 nan 8.240 nan 0.000 0.542 477 G N 2.308 111.052 108.800 -0.093 0.000 2.176 477 G HA2 -0.324 3.541 3.960 -0.158 0.000 0.232 477 G HA3 -0.324 3.541 3.960 -0.158 0.000 0.232 477 G C 1.166 175.977 174.900 -0.148 0.000 0.986 477 G CA 0.596 45.627 45.100 -0.116 0.000 0.643 477 G HN 0.941 nan 8.290 nan 0.000 0.522 478 S N -0.466 115.158 115.700 -0.128 0.000 2.470 478 S HA 0.433 4.809 4.470 -0.158 0.000 0.225 478 S C 2.019 176.597 174.600 -0.037 0.000 1.006 478 S CA 1.504 59.643 58.200 -0.101 0.000 0.934 478 S CB 0.389 63.541 63.200 -0.079 0.000 0.778 478 S HN 2.342 nan 8.310 nan 0.000 0.517 479 G N 1.000 109.794 108.800 -0.010 0.000 2.164 479 G HA2 -0.168 3.697 3.960 -0.158 0.000 0.154 479 G HA3 -0.168 3.697 3.960 -0.158 0.000 0.154 479 G C 0.622 175.580 174.900 0.095 0.000 1.014 479 G CA 0.108 45.234 45.100 0.043 0.000 0.683 479 G HN 0.427 nan 8.290 nan 0.000 0.500 480 K N -0.068 120.369 120.400 0.062 0.000 2.009 480 K HA -0.074 4.152 4.320 -0.158 0.000 0.210 480 K C 2.540 179.162 176.600 0.036 0.000 1.049 480 K CA 2.001 58.320 56.287 0.054 0.000 0.929 480 K CB -0.306 32.217 32.500 0.039 0.000 0.714 480 K HN 0.299 nan 8.250 nan 0.000 0.440 481 T N 0.971 115.555 114.554 0.049 0.000 2.821 481 T HA -0.130 4.125 4.350 -0.158 0.000 0.267 481 T C 1.492 176.208 174.700 0.027 0.000 1.046 481 T CA 1.052 63.172 62.100 0.035 0.000 1.139 481 T CB -0.320 68.575 68.868 0.045 0.000 0.871 481 T HN 0.181 nan 8.240 nan 0.000 0.454 482 F N 1.995 121.912 119.950 -0.055 0.000 2.134 482 F HA -0.163 4.268 4.527 -0.161 0.000 0.299 482 F C 2.456 178.195 175.800 -0.103 0.000 1.097 482 F CA 1.315 59.276 58.000 -0.065 0.000 1.264 482 F CB -0.658 38.313 39.000 -0.047 0.000 1.001 482 F HN 0.049 nan 8.300 nan 0.000 0.479 483 T N 0.733 115.351 114.554 0.107 0.000 2.746 483 T HA -0.158 4.097 4.350 -0.158 0.000 0.267 483 T C 1.926 176.481 174.700 -0.242 0.000 1.039 483 T CA 1.704 63.753 62.100 -0.085 0.000 1.142 483 T CB -0.092 68.668 68.868 -0.179 0.000 0.866 483 T HN 0.148 nan 8.240 nan 0.000 0.444 484 M N -0.118 119.362 119.600 -0.200 0.000 2.357 484 M HA 0.234 4.619 4.480 -0.158 0.000 0.266 484 M C 1.116 177.270 176.300 -0.243 0.000 1.095 484 M CA 0.903 56.072 55.300 -0.218 0.000 1.156 484 M CB -0.550 31.964 32.600 -0.143 0.000 1.365 484 M HN 0.159 nan 8.290 nan 0.000 0.447 485 L N -0.124 120.970 121.223 -0.215 0.000 2.858 485 L HA 0.270 4.515 4.340 -0.158 0.000 0.251 485 L C 0.219 176.924 176.870 -0.274 0.000 1.149 485 L CA -0.266 54.440 54.840 -0.224 0.000 0.955 485 L CB -1.123 40.869 42.059 -0.113 0.000 1.289 485 L HN 0.206 nan 8.230 nan 0.000 0.542 486 N N 2.477 120.931 118.700 -0.409 0.000 2.359 486 N HA -0.006 4.640 4.740 -0.158 0.000 0.261 486 N C -2.301 172.992 175.510 -0.362 0.000 1.267 486 N CA -0.762 51.971 53.050 -0.528 0.000 0.864 486 N CB 0.542 38.417 38.487 -1.019 0.000 1.063 486 N HN -0.028 nan 8.380 nan 0.000 0.474 487 P HA -0.006 nan 4.420 nan 0.000 0.260 487 P C 0.921 178.096 177.300 -0.208 0.000 1.172 487 P CA 0.784 63.765 63.100 -0.198 0.000 0.760 487 P CB 0.195 31.812 31.700 -0.138 0.000 0.773 488 G N 3.440 112.119 108.800 -0.201 0.000 2.530 488 G HA2 -0.349 3.516 3.960 -0.158 0.000 0.247 488 G HA3 -0.349 3.516 3.960 -0.158 0.000 0.247 488 G C 1.043 175.801 174.900 -0.237 0.000 1.067 488 G CA 0.854 45.837 45.100 -0.195 0.000 0.650 488 G HN 0.478 nan 8.290 nan 0.000 0.531 489 D N 1.049 121.290 120.400 -0.264 0.000 2.262 489 D HA 0.223 4.769 4.640 -0.158 0.000 0.212 489 D C 2.014 178.117 176.300 -0.329 0.000 0.964 489 D CA 1.030 54.861 54.000 -0.282 0.000 0.875 489 D CB -0.665 39.967 40.800 -0.279 0.000 0.996 489 D HN 0.625 nan 8.370 nan 0.000 0.497 490 G N 0.861 109.440 108.800 -0.367 0.000 2.760 490 G HA2 -0.033 3.832 3.960 -0.158 0.000 0.236 490 G HA3 -0.033 3.832 3.960 -0.158 0.000 0.236 490 G C 1.396 176.097 174.900 -0.332 0.000 1.243 490 G CA -0.434 44.454 45.100 -0.353 0.000 0.850 490 G HN 0.179 nan 8.290 nan 0.000 0.595 491 I N 0.514 120.920 120.570 -0.274 0.000 2.286 491 I HA -0.190 3.885 4.170 -0.158 0.000 0.248 491 I C 2.523 178.491 176.117 -0.247 0.000 1.115 491 I CA 0.928 62.118 61.300 -0.184 0.000 1.392 491 I CB -0.188 37.720 38.000 -0.154 0.000 1.065 491 I HN 0.476 nan 8.210 nan 0.000 0.418 492 I N 1.008 121.375 120.570 -0.339 0.000 2.133 492 I HA -0.166 3.909 4.170 -0.158 0.000 0.238 492 I C -0.328 175.521 176.117 -0.447 0.000 1.074 492 I CA 1.416 62.437 61.300 -0.466 0.000 1.342 492 I CB -1.683 35.888 38.000 -0.715 0.000 1.053 492 I HN 0.144 nan 8.210 nan 0.000 0.404 493 P HA -0.099 nan 4.420 nan 0.000 0.217 493 P C 1.686 178.779 177.300 -0.346 0.000 1.150 493 P CA 1.537 64.433 63.100 -0.341 0.000 0.832 493 P CB -0.034 31.485 31.700 -0.301 0.000 0.787 494 S N -0.634 114.769 115.700 -0.495 0.000 2.368 494 S HA -0.105 4.270 4.470 -0.158 0.000 0.225 494 S C 2.027 176.194 174.600 -0.722 0.000 1.030 494 S CA 1.808 59.512 58.200 -0.827 0.000 0.999 494 S CB -1.285 61.025 63.200 -1.484 0.000 0.844 494 S HN 0.272 nan 8.310 nan 0.000 0.459 495 T N 2.463 116.788 114.554 -0.382 0.000 2.746 495 T HA 0.023 4.278 4.350 -0.158 0.000 0.267 495 T C 1.727 176.445 174.700 0.031 0.000 1.039 495 T CA 1.064 63.187 62.100 0.038 0.000 1.142 495 T CB -0.365 68.527 68.868 0.040 0.000 0.866 495 T HN 0.297 nan 8.240 nan 0.000 0.444 496 I N 0.917 121.452 120.570 -0.057 0.000 2.226 496 I HA -0.168 3.907 4.170 -0.158 0.000 0.245 496 I C 2.672 178.881 176.117 0.154 0.000 1.100 496 I CA 0.970 62.295 61.300 0.041 0.000 1.374 496 I CB -0.281 37.742 38.000 0.038 0.000 1.057 496 I HN 0.177 nan 8.210 nan 0.000 0.413 497 S N -0.608 115.127 115.700 0.059 0.000 2.368 497 S HA -0.261 4.115 4.470 -0.158 0.000 0.225 497 S C 1.992 176.689 174.600 0.160 0.000 1.030 497 S CA 1.385 59.638 58.200 0.089 0.000 0.999 497 S CB -0.440 62.737 63.200 -0.038 0.000 0.844 497 S HN 0.490 nan 8.310 nan 0.000 0.459 498 H N 1.330 120.435 119.070 0.057 0.000 2.357 498 H HA 0.125 4.587 4.556 -0.158 0.000 0.301 498 H C 1.829 177.287 175.328 0.217 0.000 1.082 498 H CA 1.425 57.585 56.048 0.186 0.000 1.342 498 H CB -0.405 29.591 29.762 0.391 0.000 1.389 498 H HN 0.331 nan 8.280 nan 0.000 0.511 499 I N -0.772 119.849 120.570 0.085 0.000 2.226 499 I HA -0.263 3.812 4.170 -0.158 0.000 0.245 499 I C 1.635 177.655 176.117 -0.162 0.000 1.100 499 I CA 0.999 62.229 61.300 -0.116 0.000 1.374 499 I CB -0.260 37.595 38.000 -0.241 0.000 1.057 499 I HN 0.184 nan 8.210 nan 0.000 0.413 500 F N 1.107 121.045 119.950 -0.020 0.000 2.234 500 F HA -0.156 4.276 4.527 -0.158 0.000 0.299 500 F C 2.303 178.084 175.800 -0.032 0.000 1.087 500 F CA 1.092 59.078 58.000 -0.022 0.000 1.340 500 F CB -0.621 38.369 39.000 -0.017 0.000 1.031 500 F HN 0.117 nan 8.300 nan 0.000 0.500 501 N N -1.070 117.694 118.700 0.108 0.000 2.188 501 N HA -0.198 4.447 4.740 -0.158 0.000 0.184 501 N C 1.757 177.194 175.510 -0.122 0.000 1.018 501 N CA 1.208 54.240 53.050 -0.030 0.000 0.858 501 N CB -0.746 37.685 38.487 -0.093 0.000 0.989 501 N HN 0.342 nan 8.380 nan 0.000 0.426 502 W N 1.332 122.518 121.300 -0.190 0.000 2.418 502 W HA 0.152 4.717 4.660 -0.158 0.000 0.292 502 W C 2.094 178.492 176.519 -0.201 0.000 1.213 502 W CA 0.126 57.328 57.345 -0.238 0.000 1.283 502 W CB -0.218 29.013 29.460 -0.382 0.000 1.119 502 W HN -0.029 nan 8.180 nan 0.000 0.542 503 I N 0.560 121.144 120.570 0.024 0.000 2.226 503 I HA -0.367 3.709 4.170 -0.158 0.000 0.245 503 I C 2.027 178.225 176.117 0.134 0.000 1.100 503 I CA 1.182 62.477 61.300 -0.008 0.000 1.374 503 I CB -0.584 37.380 38.000 -0.059 0.000 1.057 503 I HN 0.032 nan 8.210 nan 0.000 0.413 504 N N 1.107 119.878 118.700 0.120 0.000 2.120 504 N HA -0.231 4.414 4.740 -0.158 0.000 0.188 504 N C 1.795 177.355 175.510 0.084 0.000 1.024 504 N CA 1.272 54.385 53.050 0.106 0.000 0.852 504 N CB -0.342 38.187 38.487 0.070 0.000 1.003 504 N HN 0.374 nan 8.380 nan 0.000 0.424 505 K N 1.150 121.574 120.400 0.040 0.000 2.283 505 K HA 0.026 4.251 4.320 -0.158 0.000 0.202 505 K C 1.625 178.308 176.600 0.139 0.000 1.048 505 K CA 0.695 56.997 56.287 0.024 0.000 0.948 505 K CB -0.021 32.396 32.500 -0.139 0.000 0.742 505 K HN 0.107 nan 8.250 nan 0.000 0.458 506 L N 0.421 121.775 121.223 0.218 0.000 2.558 506 L HA 0.058 4.303 4.340 -0.158 0.000 0.225 506 L C 1.877 178.960 176.870 0.354 0.000 1.128 506 L CA 0.167 55.197 54.840 0.317 0.000 0.868 506 L CB -0.043 42.215 42.059 0.331 0.000 1.006 506 L HN 0.094 nan 8.230 nan 0.000 0.454 507 K N -0.335 120.219 120.400 0.256 0.000 2.097 507 K HA -0.174 4.051 4.320 -0.158 0.000 0.206 507 K C 2.098 178.791 176.600 0.156 0.000 1.049 507 K CA 1.746 58.158 56.287 0.209 0.000 0.933 507 K CB -0.310 32.281 32.500 0.151 0.000 0.717 507 K HN 0.156 nan 8.250 nan 0.000 0.442 508 T N 1.345 115.982 114.554 0.137 0.000 2.897 508 T HA -0.088 4.168 4.350 -0.158 0.000 0.271 508 T C 1.267 176.031 174.700 0.107 0.000 1.084 508 T CA 1.135 63.296 62.100 0.100 0.000 1.123 508 T CB 0.073 68.992 68.868 0.085 0.000 0.865 508 T HN 0.069 nan 8.240 nan 0.000 0.496 509 K N 0.326 120.828 120.400 0.171 0.000 2.410 509 K HA 0.299 4.524 4.320 -0.158 0.000 0.200 509 K C 1.421 178.046 176.600 0.040 0.000 1.023 509 K CA 0.570 56.955 56.287 0.163 0.000 1.149 509 K CB 0.207 32.906 32.500 0.331 0.000 0.859 509 K HN 0.433 nan 8.250 nan 0.000 0.514 510 G N 1.301 110.119 108.800 0.031 0.000 2.148 510 G HA2 -0.244 3.621 3.960 -0.158 0.000 0.254 510 G HA3 -0.244 3.621 3.960 -0.158 0.000 0.254 510 G C -0.478 174.330 174.900 -0.153 0.000 0.981 510 G CA -0.154 44.895 45.100 -0.085 0.000 0.670 510 G HN 0.327 nan 8.290 nan 0.000 0.528 511 W N 0.513 121.820 121.300 0.012 0.000 2.315 511 W HA 0.570 5.136 4.660 -0.156 0.000 0.316 511 W C 0.051 176.553 176.519 -0.028 0.000 1.211 511 W CA -0.270 57.047 57.345 -0.046 0.000 1.201 511 W CB 1.129 30.634 29.460 0.075 0.000 1.184 511 W HN 0.103 nan 8.180 nan 0.000 0.544 512 D N 3.205 123.683 120.400 0.130 0.000 2.481 512 D HA 0.256 4.801 4.640 -0.158 0.000 0.246 512 D C -1.645 174.671 176.300 0.027 0.000 1.109 512 D CA -0.663 53.398 54.000 0.102 0.000 0.845 512 D CB 0.478 41.292 40.800 0.023 0.000 1.160 512 D HN 0.168 nan 8.370 nan 0.000 0.534 513 Y N 2.233 122.615 120.300 0.136 0.000 2.377 513 Y HA 0.495 4.951 4.550 -0.158 0.000 0.339 513 Y C 0.158 176.094 175.900 0.061 0.000 1.011 513 Y CA -0.765 57.380 58.100 0.074 0.000 1.093 513 Y CB 1.795 40.248 38.460 -0.011 0.000 1.201 513 Y HN 0.048 nan 8.280 nan 0.000 0.455 514 K N 1.657 122.183 120.400 0.210 0.000 2.259 514 K HA 0.735 4.960 4.320 -0.158 0.000 0.252 514 K C -1.543 175.131 176.600 0.123 0.000 0.936 514 K CA -0.648 55.735 56.287 0.160 0.000 0.810 514 K CB 2.058 34.642 32.500 0.140 0.000 1.143 514 K HN 0.340 nan 8.250 nan 0.000 0.427 515 V N 2.877 122.855 119.914 0.108 0.000 2.487 515 V HA 0.505 4.531 4.120 -0.158 0.000 0.298 515 V C -0.935 175.228 176.094 0.114 0.000 1.028 515 V CA -0.990 61.347 62.300 0.060 0.000 0.860 515 V CB 1.448 33.244 31.823 -0.044 0.000 0.991 515 V HN 0.971 nan 8.190 nan 0.000 0.427 516 N N 2.720 121.491 118.700 0.118 0.000 2.284 516 N HA 0.852 5.497 4.740 -0.158 0.000 0.289 516 N C -0.781 174.798 175.510 0.116 0.000 1.179 516 N CA -0.726 52.405 53.050 0.134 0.000 0.774 516 N CB 2.398 40.977 38.487 0.154 0.000 1.548 516 N HN 0.834 nan 8.380 nan 0.000 0.473 517 C N -0.815 118.511 119.300 0.042 0.000 3.236 517 C HA 0.860 5.225 4.460 -0.158 0.000 0.312 517 C C -1.268 173.637 174.990 -0.141 0.000 1.374 517 C CA -0.686 58.260 59.018 -0.120 0.000 1.455 517 C CB 0.979 28.556 27.740 -0.271 0.000 1.834 517 C HN 0.909 nan 8.230 nan 0.000 0.460 518 E N 0.180 120.222 120.200 -0.264 0.000 2.367 518 E HA 0.738 4.993 4.350 -0.158 0.000 0.273 518 E C -1.650 174.794 176.600 -0.261 0.000 0.903 518 E CA -0.265 56.038 56.400 -0.161 0.000 0.764 518 E CB 2.048 31.729 29.700 -0.031 0.000 1.252 518 E HN 0.585 nan 8.360 nan 0.000 0.446 519 F N 3.583 123.349 119.950 -0.307 0.000 2.659 519 F HA 0.532 4.962 4.527 -0.162 0.000 0.342 519 F C -1.281 174.458 175.800 -0.102 0.000 1.168 519 F CA -1.436 56.417 58.000 -0.245 0.000 1.003 519 F CB 0.374 39.263 39.000 -0.185 0.000 1.267 519 F HN 0.509 nan 8.300 nan 0.000 0.463 520 I N 2.083 122.690 120.570 0.061 0.000 3.206 520 I HA 0.791 4.866 4.170 -0.158 0.000 0.313 520 I C -1.342 174.728 176.117 -0.079 0.000 1.103 520 I CA -0.940 60.313 61.300 -0.078 0.000 0.985 520 I CB 2.569 40.541 38.000 -0.046 0.000 1.240 520 I HN 0.559 nan 8.210 nan 0.000 0.464 521 E N 2.306 122.473 120.200 -0.056 0.000 2.367 521 E HA 0.618 4.873 4.350 -0.158 0.000 0.273 521 E C -1.850 174.794 176.600 0.074 0.000 0.903 521 E CA -0.915 55.490 56.400 0.008 0.000 0.764 521 E CB 2.848 32.530 29.700 -0.031 0.000 1.252 521 E HN 0.700 nan 8.360 nan 0.000 0.446 522 I N 3.049 123.690 120.570 0.118 0.000 2.382 522 I HA 0.314 4.390 4.170 -0.158 0.000 0.286 522 I C -1.507 174.666 176.117 0.093 0.000 1.002 522 I CA -0.985 60.391 61.300 0.127 0.000 1.135 522 I CB 1.236 39.350 38.000 0.191 0.000 1.288 522 I HN 0.540 nan 8.210 nan 0.000 0.448 523 Y N 7.090 127.374 120.300 -0.026 0.000 2.346 523 Y HA 0.353 4.806 4.550 -0.162 0.000 0.332 523 Y C 0.315 176.205 175.900 -0.017 0.000 0.985 523 Y CA -1.171 56.894 58.100 -0.060 0.000 1.112 523 Y CB 0.916 39.395 38.460 0.031 0.000 1.170 523 Y HN 0.616 nan 8.280 nan 0.000 0.447 524 N N 4.728 123.064 118.700 -0.606 0.000 2.740 524 N HA -0.206 4.439 4.740 -0.158 0.000 0.248 524 N C -0.354 175.042 175.510 -0.190 0.000 1.062 524 N CA 1.563 54.329 53.050 -0.473 0.000 0.704 524 N CB -0.663 37.453 38.487 -0.618 0.000 0.968 524 N HN 0.839 nan 8.380 nan 0.000 0.547 525 E N -3.022 117.119 120.200 -0.098 0.000 3.170 525 E HA -0.257 3.998 4.350 -0.158 0.000 0.284 525 E C -0.578 176.043 176.600 0.035 0.000 0.967 525 E CA 0.910 57.310 56.400 0.001 0.000 0.919 525 E CB -1.999 27.702 29.700 0.001 0.000 1.469 525 E HN 0.748 nan 8.360 nan 0.000 0.444 526 N N -0.110 118.613 118.700 0.039 0.000 2.321 526 N HA 0.520 5.165 4.740 -0.158 0.000 0.299 526 N C -0.011 175.568 175.510 0.116 0.000 1.048 526 N CA -0.632 52.468 53.050 0.083 0.000 0.836 526 N CB 1.502 40.040 38.487 0.084 0.000 1.269 526 N HN -0.056 nan 8.380 nan 0.000 0.486 527 I N 2.042 122.687 120.570 0.124 0.000 2.428 527 I HA 0.246 4.321 4.170 -0.158 0.000 0.289 527 I C -0.449 175.720 176.117 0.087 0.000 1.019 527 I CA -0.551 60.800 61.300 0.085 0.000 1.351 527 I CB 1.000 39.025 38.000 0.041 0.000 1.412 527 I HN 0.117 nan 8.210 nan 0.000 0.513 528 V N 4.839 124.763 119.914 0.017 0.000 2.588 528 V HA 0.216 4.242 4.120 -0.158 0.000 0.304 528 V C -0.521 175.506 176.094 -0.112 0.000 1.042 528 V CA -0.698 61.608 62.300 0.010 0.000 0.877 528 V CB 2.080 33.938 31.823 0.057 0.000 0.996 528 V HN 0.624 nan 8.190 nan 0.000 0.425 529 D N 3.644 123.966 120.400 -0.132 0.000 2.339 529 D HA 0.288 4.833 4.640 -0.158 0.000 0.241 529 D C 0.869 177.120 176.300 -0.083 0.000 1.183 529 D CA -0.065 53.851 54.000 -0.140 0.000 0.859 529 D CB 1.263 41.998 40.800 -0.107 0.000 1.067 529 D HN 0.443 nan 8.370 nan 0.000 0.484 530 L N 3.174 124.315 121.223 -0.136 0.000 2.395 530 L HA 0.008 4.253 4.340 -0.158 0.000 0.218 530 L C 1.619 178.451 176.870 -0.062 0.000 1.130 530 L CA 0.473 55.215 54.840 -0.164 0.000 0.826 530 L CB -0.062 41.742 42.059 -0.426 0.000 0.941 530 L HN 0.456 nan 8.230 nan 0.000 0.451 531 L N 0.046 121.261 121.223 -0.015 0.000 2.700 531 L HA 0.122 4.367 4.340 -0.158 0.000 0.234 531 L C 1.227 178.111 176.870 0.023 0.000 1.156 531 L CA -0.478 54.380 54.840 0.030 0.000 0.946 531 L CB -0.346 41.743 42.059 0.051 0.000 1.216 531 L HN 0.272 nan 8.230 nan 0.000 0.493 547 H N 2.186 121.268 119.070 0.020 0.000 2.792 547 H HA 0.267 4.728 4.556 -0.158 0.000 0.298 547 H C -0.891 174.451 175.328 0.022 0.000 1.042 547 H CA -0.412 55.649 56.048 0.020 0.000 1.300 547 H CB 1.286 31.064 29.762 0.027 0.000 1.431 547 H HN 0.450 nan 8.280 nan 0.000 0.496 548 E N 2.994 123.264 120.200 0.116 0.000 2.179 548 E HA 0.358 4.613 4.350 -0.158 0.000 0.275 548 E C 0.130 176.752 176.600 0.035 0.000 0.945 548 E CA -0.813 55.630 56.400 0.071 0.000 0.792 548 E CB 2.450 32.176 29.700 0.044 0.000 1.125 548 E HN 0.446 nan 8.360 nan 0.000 0.397 549 I N 3.269 123.844 120.570 0.008 0.000 2.416 549 I HA 0.109 4.184 4.170 -0.158 0.000 0.288 549 I C 0.337 176.337 176.117 -0.196 0.000 1.051 549 I CA -0.019 61.201 61.300 -0.134 0.000 1.375 549 I CB 0.307 38.178 38.000 -0.213 0.000 1.407 549 I HN 0.215 nan 8.210 nan 0.000 0.516 550 R N 5.940 126.309 120.500 -0.219 0.000 2.310 550 R HA 0.342 4.587 4.340 -0.158 0.000 0.316 550 R C -0.889 175.331 176.300 -0.133 0.000 1.004 550 R CA -0.788 55.234 56.100 -0.131 0.000 0.900 550 R CB 0.927 31.203 30.300 -0.040 0.000 1.152 550 R HN 0.509 nan 8.270 nan 0.000 0.513 551 H N 1.332 120.408 119.070 0.010 0.000 2.562 551 H HA 0.092 4.553 4.556 -0.160 0.000 0.314 551 H C -0.298 175.119 175.328 0.148 0.000 1.079 551 H CA -0.182 55.912 56.048 0.077 0.000 1.349 551 H CB 1.289 31.018 29.762 -0.054 0.000 1.432 551 H HN 0.349 nan 8.280 nan 0.000 0.479 552 D N 3.242 123.822 120.400 0.300 0.000 2.467 552 D HA 0.041 4.586 4.640 -0.158 0.000 0.220 552 D C 0.486 176.825 176.300 0.065 0.000 1.103 552 D CA -0.279 53.793 54.000 0.121 0.000 0.886 552 D CB 0.637 41.450 40.800 0.021 0.000 1.025 552 D HN 0.478 nan 8.370 nan 0.000 0.514 553 Q N 1.828 121.690 119.800 0.103 0.000 2.368 553 Q HA -0.165 4.080 4.340 -0.158 0.000 0.210 553 Q C 1.532 177.477 176.000 -0.091 0.000 0.982 553 Q CA 1.174 56.997 55.803 0.034 0.000 0.884 553 Q CB 0.072 28.861 28.738 0.085 0.000 0.933 553 Q HN 0.577 nan 8.270 nan 0.000 0.460 554 E N 0.840 120.993 120.200 -0.077 0.000 2.008 554 E HA -0.142 4.113 4.350 -0.158 0.000 0.191 554 E C 1.635 178.148 176.600 -0.145 0.000 0.986 554 E CA 1.860 58.204 56.400 -0.094 0.000 0.807 554 E CB -0.277 29.381 29.700 -0.070 0.000 0.766 554 E HN 0.359 nan 8.360 nan 0.000 0.450 555 T N -1.927 112.528 114.554 -0.165 0.000 3.129 555 T HA 0.183 4.438 4.350 -0.158 0.000 0.251 555 T C 0.389 174.922 174.700 -0.278 0.000 1.117 555 T CA 0.171 62.155 62.100 -0.193 0.000 1.034 555 T CB -0.214 68.541 68.868 -0.188 0.000 0.968 555 T HN 0.227 nan 8.240 nan 0.000 0.526 556 K N 2.002 122.128 120.400 -0.457 0.000 3.096 556 K HA -0.149 4.077 4.320 -0.158 0.000 0.266 556 K C -0.103 176.093 176.600 -0.674 0.000 1.043 556 K CA 0.968 56.649 56.287 -1.010 0.000 0.758 556 K CB -2.199 29.864 32.500 -0.730 0.000 1.260 556 K HN 0.835 nan 8.250 nan 0.000 0.481 557 T N -3.303 111.112 114.554 -0.231 0.000 2.930 557 T HA 0.662 4.918 4.350 -0.158 0.000 0.290 557 T C -0.075 174.811 174.700 0.311 0.000 1.052 557 T CA -0.710 61.451 62.100 0.102 0.000 1.017 557 T CB 2.592 71.460 68.868 0.001 0.000 1.137 557 T HN -0.010 nan 8.240 nan 0.000 0.511 558 T N 1.680 116.404 114.554 0.283 0.000 2.912 558 T HA 0.777 5.032 4.350 -0.158 0.000 0.299 558 T C -0.423 174.329 174.700 0.087 0.000 1.052 558 T CA -0.762 61.461 62.100 0.206 0.000 0.996 558 T CB 1.767 70.771 68.868 0.226 0.000 1.070 558 T HN 1.138 nan 8.240 nan 0.000 0.465 559 T N -0.375 114.184 114.554 0.008 0.000 2.883 559 T HA 0.838 5.093 4.350 -0.158 0.000 0.296 559 T C -1.045 173.641 174.700 -0.023 0.000 1.117 559 T CA -0.873 61.227 62.100 0.001 0.000 1.006 559 T CB 1.063 69.922 68.868 -0.015 0.000 1.191 559 T HN 0.484 nan 8.240 nan 0.000 0.508 560 I N 2.109 122.681 120.570 0.003 0.000 2.466 560 I HA 0.376 4.451 4.170 -0.158 0.000 0.289 560 I C 0.712 176.862 176.117 0.054 0.000 1.026 560 I CA -0.972 60.337 61.300 0.014 0.000 1.078 560 I CB 2.364 40.365 38.000 0.002 0.000 1.249 560 I HN 0.961 nan 8.210 nan 0.000 0.429 561 T N 1.842 116.442 114.554 0.078 0.000 2.930 561 T HA 0.128 4.383 4.350 -0.158 0.000 0.306 561 T C 0.712 175.527 174.700 0.191 0.000 1.045 561 T CA -0.291 61.865 62.100 0.094 0.000 1.134 561 T CB 0.394 69.298 68.868 0.060 0.000 0.961 561 T HN 0.720 nan 8.240 nan 0.000 0.545 562 N N -0.318 118.464 118.700 0.136 0.000 2.725 562 N HA -0.134 4.511 4.740 -0.158 0.000 0.249 562 N C -0.797 174.873 175.510 0.266 0.000 1.103 562 N CA 0.564 53.713 53.050 0.165 0.000 0.707 562 N CB -1.672 36.865 38.487 0.084 0.000 1.043 562 N HN 0.612 nan 8.380 nan 0.000 0.553 563 V N 1.091 121.090 119.914 0.141 0.000 2.384 563 V HA 0.234 4.259 4.120 -0.158 0.000 0.287 563 V C 0.707 176.821 176.094 0.034 0.000 1.020 563 V CA -0.551 61.769 62.300 0.033 0.000 0.850 563 V CB 1.975 33.760 31.823 -0.063 0.000 0.987 563 V HN 0.155 nan 8.190 nan 0.000 0.436 564 T N 3.860 118.433 114.554 0.030 0.000 2.908 564 T HA 0.121 4.376 4.350 -0.158 0.000 0.301 564 T C 0.264 174.978 174.700 0.023 0.000 1.019 564 T CA 0.613 62.732 62.100 0.031 0.000 1.152 564 T CB 0.570 69.456 68.868 0.030 0.000 0.966 564 T HN 0.679 nan 8.240 nan 0.000 0.540 565 S N 1.530 117.250 115.700 0.032 0.000 2.513 565 S HA 0.602 4.977 4.470 -0.158 0.000 0.299 565 S C -0.652 173.972 174.600 0.040 0.000 1.087 565 S CA -0.805 57.418 58.200 0.039 0.000 1.012 565 S CB 0.502 63.735 63.200 0.055 0.000 1.044 565 S HN 0.850 nan 8.310 nan 0.000 0.485 566 C N 3.983 123.306 119.300 0.038 0.000 2.563 566 C HA 0.565 4.931 4.460 -0.158 0.000 0.314 566 C C -0.036 174.995 174.990 0.068 0.000 1.199 566 C CA -1.109 57.937 59.018 0.047 0.000 1.564 566 C CB 1.290 29.054 27.740 0.040 0.000 2.173 566 C HN 0.871 nan 8.230 nan 0.000 0.485 567 K N 1.473 121.918 120.400 0.075 0.000 2.237 567 K HA 0.565 4.790 4.320 -0.158 0.000 0.270 567 K C -0.997 175.673 176.600 0.116 0.000 1.015 567 K CA -0.028 56.318 56.287 0.098 0.000 0.949 567 K CB 0.602 33.155 32.500 0.089 0.000 0.976 567 K HN 0.533 nan 8.250 nan 0.000 0.472 568 L N 3.368 124.694 121.223 0.172 0.000 2.388 568 L HA 0.197 4.442 4.340 -0.158 0.000 0.267 568 L C 0.757 177.827 176.870 0.333 0.000 0.995 568 L CA -0.189 54.792 54.840 0.234 0.000 0.864 568 L CB 1.305 43.557 42.059 0.322 0.000 1.216 568 L HN 0.724 nan 8.230 nan 0.000 0.430 569 E N 1.066 121.352 120.200 0.142 0.000 2.442 569 E HA 0.040 4.295 4.350 -0.158 0.000 0.195 569 E C 0.207 176.686 176.600 -0.201 0.000 1.030 569 E CA 0.221 56.677 56.400 0.093 0.000 0.869 569 E CB 0.652 30.377 29.700 0.042 0.000 0.857 569 E HN 0.583 nan 8.360 nan 0.000 0.505 570 S N -0.014 115.383 115.700 -0.505 0.000 2.537 570 S HA 0.089 4.464 4.470 -0.158 0.000 0.271 570 S C 0.671 174.756 174.600 -0.859 0.000 1.148 570 S CA -0.937 56.690 58.200 -0.956 0.000 0.868 570 S CB 1.716 64.656 63.200 -0.433 0.000 1.115 570 S HN 0.107 nan 8.310 nan 0.000 0.461 571 E N 1.647 121.297 120.200 -0.917 0.000 2.219 571 E HA -0.273 3.982 4.350 -0.158 0.000 0.198 571 E C 0.957 177.465 176.600 -0.152 0.000 0.998 571 E CA 1.792 58.032 56.400 -0.268 0.000 0.818 571 E CB -0.606 29.040 29.700 -0.090 0.000 0.741 571 E HN 0.902 nan 8.360 nan 0.000 0.477 572 E N 0.604 120.693 120.200 -0.184 0.000 2.268 572 E HA -0.094 4.162 4.350 -0.158 0.000 0.195 572 E C 2.017 178.570 176.600 -0.077 0.000 0.995 572 E CA 0.830 57.161 56.400 -0.115 0.000 0.836 572 E CB -0.311 29.323 29.700 -0.111 0.000 0.763 572 E HN 0.288 nan 8.360 nan 0.000 0.491 573 M N 0.786 120.341 119.600 -0.076 0.000 2.394 573 M HA -0.079 4.306 4.480 -0.158 0.000 0.264 573 M C 2.315 178.627 176.300 0.020 0.000 1.073 573 M CA 0.534 55.821 55.300 -0.022 0.000 1.111 573 M CB 0.138 32.732 32.600 -0.010 0.000 1.401 573 M HN 0.058 nan 8.290 nan 0.000 0.448 574 V N 0.242 120.172 119.914 0.027 0.000 2.688 574 V HA -0.270 3.755 4.120 -0.158 0.000 0.256 574 V C 1.738 177.847 176.094 0.025 0.000 1.084 574 V CA 2.047 64.381 62.300 0.057 0.000 1.103 574 V CB -0.315 31.512 31.823 0.007 0.000 0.688 574 V HN 0.493 nan 8.190 nan 0.000 0.480 575 E N -0.080 120.116 120.200 -0.006 0.000 2.058 575 E HA -0.219 4.037 4.350 -0.158 0.000 0.194 575 E C 2.024 178.636 176.600 0.020 0.000 0.997 575 E CA 2.113 58.507 56.400 -0.011 0.000 0.801 575 E CB -0.241 29.444 29.700 -0.026 0.000 0.746 575 E HN 0.724 nan 8.360 nan 0.000 0.450 576 I N 0.835 121.421 120.570 0.027 0.000 2.208 576 I HA -0.287 3.788 4.170 -0.158 0.000 0.245 576 I C 1.995 178.155 176.117 0.071 0.000 1.097 576 I CA 0.575 61.899 61.300 0.040 0.000 1.363 576 I CB -0.239 37.781 38.000 0.034 0.000 1.051 576 I HN 0.202 nan 8.210 nan 0.000 0.413 577 I N 0.541 121.170 120.570 0.098 0.000 2.113 577 I HA -0.264 3.811 4.170 -0.158 0.000 0.238 577 I C 2.566 178.810 176.117 0.210 0.000 1.070 577 I CA 1.861 63.254 61.300 0.155 0.000 1.332 577 I CB -1.250 36.868 38.000 0.198 0.000 1.044 577 I HN 0.237 nan 8.210 nan 0.000 0.402 578 L N 0.416 121.741 121.223 0.169 0.000 2.046 578 L HA -0.217 4.028 4.340 -0.158 0.000 0.208 578 L C 2.651 179.607 176.870 0.144 0.000 1.077 578 L CA 1.462 56.404 54.840 0.170 0.000 0.747 578 L CB -0.614 41.468 42.059 0.039 0.000 0.896 578 L HN 0.228 nan 8.230 nan 0.000 0.432 579 K N 0.152 120.605 120.400 0.087 0.000 2.057 579 K HA -0.246 3.980 4.320 -0.158 0.000 0.207 579 K C 2.189 178.832 176.600 0.071 0.000 1.049 579 K CA 1.506 57.830 56.287 0.061 0.000 0.931 579 K CB -0.100 32.422 32.500 0.037 0.000 0.714 579 K HN 0.120 nan 8.250 nan 0.000 0.440 580 K N 0.863 121.316 120.400 0.087 0.000 2.026 580 K HA -0.124 4.101 4.320 -0.158 0.000 0.208 580 K C 1.996 178.644 176.600 0.079 0.000 1.048 580 K CA 1.368 57.701 56.287 0.076 0.000 0.929 580 K CB -0.151 32.399 32.500 0.083 0.000 0.713 580 K HN 0.137 nan 8.250 nan 0.000 0.439 581 A N 0.318 123.222 122.820 0.141 0.000 2.019 581 A HA -0.122 4.104 4.320 -0.158 0.000 0.219 581 A C 1.065 178.673 177.584 0.041 0.000 1.164 581 A CA 1.395 53.488 52.037 0.093 0.000 0.644 581 A CB -0.490 18.667 19.000 0.261 0.000 0.805 581 A HN 0.458 nan 8.150 nan 0.000 0.449 595 H N 1.236 120.237 119.070 -0.114 0.000 2.321 595 H HA -0.093 4.372 4.556 -0.152 0.000 0.300 595 H C 1.562 176.787 175.328 -0.173 0.000 1.087 595 H CA 2.755 58.684 56.048 -0.199 0.000 1.319 595 H CB 0.221 29.830 29.762 -0.256 0.000 1.379 595 H HN 0.573 nan 8.280 nan 0.000 0.501 596 S N 0.345 115.948 115.700 -0.162 0.000 2.442 596 S HA -0.154 4.221 4.470 -0.158 0.000 0.236 596 S C 2.300 176.816 174.600 -0.140 0.000 1.007 596 S CA 1.054 59.155 58.200 -0.165 0.000 0.965 596 S CB -0.495 62.679 63.200 -0.044 0.000 0.773 596 S HN 0.541 nan 8.310 nan 0.000 0.504 597 S N 1.487 117.119 115.700 -0.114 0.000 2.481 597 S HA 0.319 4.694 4.470 -0.158 0.000 0.231 597 S C 1.432 175.974 174.600 -0.097 0.000 0.996 597 S CA 0.288 58.439 58.200 -0.081 0.000 0.942 597 S CB -0.309 62.857 63.200 -0.056 0.000 0.768 597 S HN 0.701 nan 8.310 nan 0.000 0.520 598 A N 0.889 123.620 122.820 -0.149 0.000 2.503 598 A HA 0.622 4.847 4.320 -0.158 0.000 0.263 598 A C 0.728 178.251 177.584 -0.101 0.000 1.258 598 A CA 0.047 52.029 52.037 -0.091 0.000 0.936 598 A CB 0.065 19.070 19.000 0.009 0.000 1.070 598 A HN 0.664 nan 8.150 nan 0.000 0.522 599 S N -0.801 114.782 115.700 -0.195 0.000 2.627 599 S HA 0.647 5.022 4.470 -0.158 0.000 0.283 599 S C -1.084 173.444 174.600 -0.120 0.000 1.127 599 S CA -0.750 57.334 58.200 -0.194 0.000 0.863 599 S CB 0.897 63.971 63.200 -0.210 0.000 1.121 599 S HN 0.260 nan 8.310 nan 0.000 0.479 600 H N 1.046 120.144 119.070 0.048 0.000 2.517 600 H HA 0.596 5.052 4.556 -0.166 0.000 0.317 600 H C -0.405 174.969 175.328 0.077 0.000 1.080 600 H CA -0.482 55.612 56.048 0.077 0.000 1.301 600 H CB 1.109 30.942 29.762 0.118 0.000 1.425 600 H HN 0.578 nan 8.280 nan 0.000 0.471 601 S N 3.895 119.724 115.700 0.215 0.000 2.442 601 S HA 0.494 4.869 4.470 -0.158 0.000 0.297 601 S C 0.395 175.171 174.600 0.294 0.000 1.131 601 S CA -0.656 57.658 58.200 0.190 0.000 1.092 601 S CB 0.574 63.880 63.200 0.177 0.000 0.998 601 S HN 0.394 nan 8.310 nan 0.000 0.478 602 I N 3.093 123.853 120.570 0.317 0.000 2.439 602 I HA 0.372 4.448 4.170 -0.158 0.000 0.285 602 I C -1.015 175.339 176.117 0.395 0.000 1.021 602 I CA -0.414 61.060 61.300 0.290 0.000 1.091 602 I CB 1.198 39.302 38.000 0.174 0.000 1.242 602 I HN 0.514 nan 8.210 nan 0.000 0.439 603 F N 7.667 127.680 119.950 0.106 0.000 2.371 603 F HA 0.589 5.019 4.527 -0.161 0.000 0.363 603 F C -0.245 175.487 175.800 -0.113 0.000 1.122 603 F CA -0.446 57.494 58.000 -0.101 0.000 1.129 603 F CB 0.576 39.328 39.000 -0.413 0.000 1.173 603 F HN 0.234 nan 8.300 nan 0.000 0.489 604 I N 7.503 127.928 120.570 -0.241 0.000 2.354 604 I HA 0.376 4.451 4.170 -0.158 0.000 0.292 604 I C -0.579 175.297 176.117 -0.402 0.000 0.989 604 I CA -0.569 60.580 61.300 -0.252 0.000 1.188 604 I CB 1.518 39.395 38.000 -0.206 0.000 1.342 604 I HN 0.403 nan 8.210 nan 0.000 0.457 605 I N 5.465 125.812 120.570 -0.373 0.000 2.465 605 I HA 0.342 4.417 4.170 -0.158 0.000 0.291 605 I C -0.589 175.227 176.117 -0.501 0.000 1.014 605 I CA -0.593 60.509 61.300 -0.329 0.000 1.093 605 I CB 1.413 39.359 38.000 -0.090 0.000 1.267 605 I HN 0.475 nan 8.210 nan 0.000 0.431 606 H N 7.059 126.066 119.070 -0.106 0.000 2.481 606 H HA 0.503 4.965 4.556 -0.157 0.000 0.333 606 H C -0.871 174.304 175.328 -0.255 0.000 1.066 606 H CA -0.645 55.263 56.048 -0.233 0.000 1.209 606 H CB 2.116 31.804 29.762 -0.124 0.000 1.445 606 H HN 0.331 nan 8.280 nan 0.000 0.488 607 L N 2.451 123.508 121.223 -0.276 0.000 2.295 607 L HA 0.227 4.473 4.340 -0.158 0.000 0.281 607 L C 0.385 177.183 176.870 -0.119 0.000 1.018 607 L CA -0.413 54.334 54.840 -0.155 0.000 0.841 607 L CB 1.492 43.447 42.059 -0.174 0.000 1.218 607 L HN 0.384 nan 8.230 nan 0.000 0.424 608 S N 2.241 117.984 115.700 0.072 0.000 2.448 608 S HA 0.694 5.069 4.470 -0.158 0.000 0.320 608 S C 0.025 174.701 174.600 0.126 0.000 1.071 608 S CA -0.489 57.830 58.200 0.197 0.000 1.113 608 S CB 0.904 64.296 63.200 0.321 0.000 0.972 608 S HN 0.714 nan 8.310 nan 0.000 0.465 609 G N 2.563 111.343 108.800 -0.033 0.000 2.415 609 G HA2 0.595 4.460 3.960 -0.158 0.000 0.327 609 G HA3 0.595 4.460 3.960 -0.158 0.000 0.327 609 G C -0.869 173.990 174.900 -0.068 0.000 1.182 609 G CA -0.678 44.127 45.100 -0.491 0.000 0.924 609 G HN 0.847 nan 8.290 nan 0.000 0.470 610 S N 0.036 115.658 115.700 -0.129 0.000 2.614 610 S HA 0.413 4.788 4.470 -0.158 0.000 0.288 610 S C -0.806 173.520 174.600 -0.457 0.000 1.137 610 S CA -1.053 56.916 58.200 -0.385 0.000 0.992 610 S CB 1.836 64.795 63.200 -0.403 0.000 1.026 610 S HN 0.595 nan 8.310 nan 0.000 0.486 611 N N 1.940 120.153 118.700 -0.812 0.000 2.816 611 N HA 0.547 5.192 4.740 -0.158 0.000 0.236 611 N C 0.365 175.572 175.510 -0.505 0.000 1.076 611 N CA -0.423 52.093 53.050 -0.889 0.000 0.902 611 N CB 0.502 38.024 38.487 -1.608 0.000 1.149 611 N HN 0.903 nan 8.380 nan 0.000 0.506 616 A N 0.300 123.012 122.820 -0.180 0.000 2.507 616 A HA 0.599 4.824 4.320 -0.158 0.000 0.235 616 A C -0.151 177.401 177.584 -0.053 0.000 1.070 616 A CA 0.604 52.600 52.037 -0.069 0.000 0.768 616 A CB 0.223 19.166 19.000 -0.094 0.000 1.011 616 A HN 0.525 nan 8.150 nan 0.000 0.502 617 H N -1.033 118.109 119.070 0.120 0.000 2.895 617 H HA 0.656 5.117 4.556 -0.158 0.000 0.373 617 H C -0.456 175.012 175.328 0.233 0.000 1.174 617 H CA 0.464 56.614 56.048 0.171 0.000 1.144 617 H CB 2.099 31.902 29.762 0.069 0.000 1.793 617 H HN 0.940 nan 8.280 nan 0.000 0.551 618 S N 2.046 117.934 115.700 0.314 0.000 2.533 618 S HA 0.521 4.896 4.470 -0.158 0.000 0.271 618 S C -2.115 172.621 174.600 0.226 0.000 1.143 618 S CA -0.777 57.535 58.200 0.185 0.000 0.891 618 S CB 1.507 64.719 63.200 0.020 0.000 1.105 618 S HN 0.585 nan 8.310 nan 0.000 0.468 619 Y N 1.212 121.538 120.300 0.043 0.000 2.396 619 Y HA 0.661 5.116 4.550 -0.158 0.000 0.332 619 Y C -0.190 175.729 175.900 0.030 0.000 1.034 619 Y CA 0.087 58.218 58.100 0.051 0.000 1.057 619 Y CB 1.912 40.397 38.460 0.042 0.000 1.220 619 Y HN 1.251 nan 8.280 nan 0.000 0.440 620 G N 2.547 111.159 108.800 -0.313 0.000 2.667 620 G HA2 0.575 4.440 3.960 -0.158 0.000 0.298 620 G HA3 0.575 4.440 3.960 -0.158 0.000 0.298 620 G C -1.596 173.153 174.900 -0.251 0.000 1.377 620 G CA -0.847 44.150 45.100 -0.172 0.000 0.964 620 G HN 0.473 nan 8.290 nan 0.000 0.493 621 T N 1.089 115.590 114.554 -0.089 0.000 2.841 621 T HA 0.581 4.836 4.350 -0.158 0.000 0.283 621 T C -0.549 174.101 174.700 -0.083 0.000 1.000 621 T CA -0.265 61.786 62.100 -0.081 0.000 0.977 621 T CB 1.403 70.326 68.868 0.092 0.000 0.979 621 T HN 0.303 nan 8.240 nan 0.000 0.446 622 L N 3.920 125.060 121.223 -0.138 0.000 2.322 622 L HA 0.503 4.748 4.340 -0.158 0.000 0.281 622 L C 0.159 176.964 176.870 -0.108 0.000 1.014 622 L CA -0.606 54.172 54.840 -0.103 0.000 0.815 622 L CB 1.145 43.150 42.059 -0.090 0.000 1.247 622 L HN 0.527 nan 8.230 nan 0.000 0.421 623 N N 5.362 123.999 118.700 -0.106 0.000 2.524 623 N HA 0.418 5.064 4.740 -0.158 0.000 0.261 623 N C -1.250 174.159 175.510 -0.167 0.000 0.998 623 N CA -0.398 52.584 53.050 -0.113 0.000 0.915 623 N CB 2.064 40.482 38.487 -0.114 0.000 1.187 623 N HN 0.427 nan 8.380 nan 0.000 0.507 624 L N 2.303 123.480 121.223 -0.077 0.000 2.264 624 L HA 0.478 4.723 4.340 -0.158 0.000 0.287 624 L C -0.205 176.642 176.870 -0.038 0.000 1.039 624 L CA -0.874 53.910 54.840 -0.093 0.000 0.829 624 L CB 0.995 43.008 42.059 -0.077 0.000 1.211 624 L HN 0.040 nan 8.230 nan 0.000 0.427 625 V N 1.458 121.311 119.914 -0.102 0.000 2.435 625 V HA 0.276 4.301 4.120 -0.158 0.000 0.290 625 V C -0.350 175.802 176.094 0.096 0.000 1.030 625 V CA -0.499 61.817 62.300 0.026 0.000 0.881 625 V CB 2.132 33.971 31.823 0.027 0.000 0.983 625 V HN 0.584 nan 8.190 nan 0.000 0.445 626 D N 4.715 125.201 120.400 0.142 0.000 2.477 626 D HA 0.384 4.929 4.640 -0.158 0.000 0.239 626 D C -0.071 176.329 176.300 0.166 0.000 1.102 626 D CA -0.256 53.820 54.000 0.127 0.000 0.901 626 D CB 0.603 41.472 40.800 0.116 0.000 1.026 626 D HN 0.396 nan 8.370 nan 0.000 0.515 627 L N 1.534 122.860 121.223 0.172 0.000 2.476 627 L HA 0.334 4.579 4.340 -0.158 0.000 0.264 627 L C 1.248 178.235 176.870 0.195 0.000 1.224 627 L CA -0.698 54.276 54.840 0.223 0.000 0.821 627 L CB 0.363 42.485 42.059 0.105 0.000 1.101 627 L HN 0.354 nan 8.230 nan 0.000 0.488 628 A N 1.043 124.068 122.820 0.341 0.000 2.425 628 A HA 0.413 4.638 4.320 -0.158 0.000 0.242 628 A C 0.649 178.198 177.584 -0.059 0.000 1.077 628 A CA 0.077 52.146 52.037 0.052 0.000 0.781 628 A CB -0.064 18.889 19.000 -0.078 0.000 1.020 628 A HN 0.816 nan 8.150 nan 0.000 0.494 629 G N 0.389 109.129 108.800 -0.099 0.000 2.321 629 G HA2 0.309 4.174 3.960 -0.158 0.000 0.237 629 G HA3 0.309 4.174 3.960 -0.158 0.000 0.237 629 G C 0.962 175.732 174.900 -0.217 0.000 1.282 629 G CA 0.380 45.384 45.100 -0.160 0.000 0.886 629 G HN 1.473 nan 8.290 nan 0.000 0.528 630 S N 0.891 116.375 115.700 -0.359 0.000 2.593 630 S HA 0.036 4.411 4.470 -0.158 0.000 0.217 630 S C 0.870 175.359 174.600 -0.185 0.000 0.966 630 S CA 0.027 57.995 58.200 -0.387 0.000 0.914 630 S CB -0.105 62.595 63.200 -0.833 0.000 0.776 630 S HN 0.793 nan 8.310 nan 0.000 0.523 631 E N 1.955 122.075 120.200 -0.133 0.000 2.529 631 E HA -0.071 4.184 4.350 -0.158 0.000 0.259 631 E C -0.191 176.387 176.600 -0.036 0.000 0.966 631 E CA -0.153 56.208 56.400 -0.065 0.000 0.937 631 E CB 0.395 30.067 29.700 -0.046 0.000 0.923 631 E HN 0.326 nan 8.360 nan 0.000 0.468 632 R N 3.606 124.100 120.500 -0.010 0.000 2.343 632 R HA 0.149 4.394 4.340 -0.158 0.000 0.326 632 R C -0.396 175.907 176.300 0.005 0.000 1.055 632 R CA -0.153 55.950 56.100 0.004 0.000 0.961 632 R CB 0.150 30.461 30.300 0.019 0.000 0.978 632 R HN 0.468 nan 8.270 nan 0.000 0.443 633 I N 4.254 124.826 120.570 0.002 0.000 2.354 633 I HA 0.143 4.219 4.170 -0.158 0.000 0.292 633 I C -0.008 176.113 176.117 0.007 0.000 0.989 633 I CA -0.930 60.373 61.300 0.004 0.000 1.188 633 I CB 1.317 39.317 38.000 -0.000 0.000 1.342 633 I HN 0.655 nan 8.210 nan 0.000 0.457 634 N N 5.729 124.435 118.700 0.009 0.000 2.412 634 N HA -0.035 4.611 4.740 -0.158 0.000 0.279 634 N C 0.957 176.471 175.510 0.008 0.000 1.287 634 N CA 0.355 53.410 53.050 0.010 0.000 0.948 634 N CB 1.011 39.504 38.487 0.010 0.000 1.255 634 N HN 0.475 nan 8.380 nan 0.000 0.485 635 V N 3.299 123.218 119.914 0.008 0.000 2.688 635 V HA -0.219 3.806 4.120 -0.158 0.000 0.256 635 V C 2.099 178.196 176.094 0.005 0.000 1.084 635 V CA 2.310 64.614 62.300 0.005 0.000 1.103 635 V CB -0.516 31.310 31.823 0.005 0.000 0.688 635 V HN 0.849 nan 8.190 nan 0.000 0.480 636 S N -1.208 114.496 115.700 0.006 0.000 2.561 636 S HA -0.045 4.330 4.470 -0.158 0.000 0.225 636 S C 1.458 176.062 174.600 0.006 0.000 0.977 636 S CA 0.544 58.747 58.200 0.006 0.000 0.926 636 S CB -0.059 63.145 63.200 0.007 0.000 0.769 636 S HN 0.752 nan 8.310 nan 0.000 0.533 637 Q N 0.924 120.728 119.800 0.007 0.000 2.217 637 Q HA 0.284 4.529 4.340 -0.158 0.000 0.217 637 Q C 0.172 176.176 176.000 0.007 0.000 0.844 637 Q CA -0.024 55.783 55.803 0.007 0.000 0.957 637 Q CB 1.286 30.028 28.738 0.008 0.000 1.127 637 Q HN 0.669 nan 8.270 nan 0.000 0.503 638 V N -1.649 118.268 119.914 0.006 0.000 2.881 638 V HA 0.843 4.868 4.120 -0.158 0.000 0.316 638 V C 0.124 176.222 176.094 0.006 0.000 1.070 638 V CA -0.948 61.356 62.300 0.007 0.000 0.976 638 V CB 1.628 33.456 31.823 0.007 0.000 1.038 638 V HN -0.038 nan 8.190 nan 0.000 0.446 639 V N -1.206 118.712 119.914 0.008 0.000 3.182 639 V HA 1.066 5.092 4.120 -0.158 0.000 0.308 639 V C 0.784 176.883 176.094 0.009 0.000 1.240 639 V CA 0.027 62.331 62.300 0.007 0.000 1.063 639 V CB 0.710 32.537 31.823 0.007 0.000 1.076 639 V HN 2.382 nan 8.190 nan 0.000 0.446 640 G N 0.873 109.678 108.800 0.008 0.000 2.614 640 G HA2 -0.301 3.564 3.960 -0.158 0.000 0.303 640 G HA3 -0.301 3.564 3.960 -0.158 0.000 0.303 640 G C 0.367 175.274 174.900 0.013 0.000 1.270 640 G CA 1.063 46.169 45.100 0.011 0.000 0.988 640 G HN 1.054 nan 8.290 nan 0.000 0.551 641 D N 0.161 120.575 120.400 0.024 0.000 2.182 641 D HA -0.074 4.471 4.640 -0.158 0.000 0.201 641 D C 2.389 178.712 176.300 0.038 0.000 0.986 641 D CA 1.571 55.593 54.000 0.037 0.000 0.847 641 D CB -0.213 40.625 40.800 0.063 0.000 0.942 641 D HN 0.399 nan 8.370 nan 0.000 0.467 642 R N 0.913 121.433 120.500 0.034 0.000 2.075 642 R HA -0.087 4.158 4.340 -0.158 0.000 0.232 642 R C 2.103 178.410 176.300 0.013 0.000 1.126 642 R CA 0.758 56.875 56.100 0.030 0.000 0.963 642 R CB -0.917 29.398 30.300 0.024 0.000 0.858 642 R HN 0.200 nan 8.270 nan 0.000 0.435 643 L N 0.700 121.927 121.223 0.006 0.000 2.017 643 L HA -0.082 4.163 4.340 -0.158 0.000 0.208 643 L C 1.911 178.773 176.870 -0.013 0.000 1.073 643 L CA 1.807 56.646 54.840 -0.002 0.000 0.745 643 L CB -0.520 41.539 42.059 -0.001 0.000 0.894 643 L HN 0.100 nan 8.230 nan 0.000 0.432 644 R N 0.362 120.851 120.500 -0.019 0.000 2.081 644 R HA -0.201 4.044 4.340 -0.158 0.000 0.235 644 R C 2.152 178.408 176.300 -0.073 0.000 1.131 644 R CA 1.730 57.803 56.100 -0.044 0.000 0.960 644 R CB -0.856 29.416 30.300 -0.048 0.000 0.856 644 R HN 0.785 nan 8.270 nan 0.000 0.436 645 E N 0.386 120.546 120.200 -0.067 0.000 2.072 645 E HA -0.123 4.132 4.350 -0.158 0.000 0.191 645 E C 1.393 177.958 176.600 -0.058 0.000 0.985 645 E CA 1.616 57.961 56.400 -0.092 0.000 0.801 645 E CB -0.291 29.411 29.700 0.002 0.000 0.750 645 E HN 0.083 nan 8.360 nan 0.000 0.452 646 T N 0.990 115.527 114.554 -0.028 0.000 2.746 646 T HA -0.183 4.072 4.350 -0.158 0.000 0.267 646 T C 1.880 176.567 174.700 -0.021 0.000 1.039 646 T CA 1.756 63.844 62.100 -0.019 0.000 1.142 646 T CB -0.213 68.650 68.868 -0.008 0.000 0.866 646 T HN 0.299 nan 8.240 nan 0.000 0.444 647 Q N 0.660 120.445 119.800 -0.024 0.000 2.084 647 Q HA -0.074 4.172 4.340 -0.158 0.000 0.202 647 Q C 2.391 178.377 176.000 -0.022 0.000 0.978 647 Q CA 1.014 56.806 55.803 -0.018 0.000 0.844 647 Q CB -0.139 28.587 28.738 -0.020 0.000 0.898 647 Q HN 0.420 nan 8.270 nan 0.000 0.426 648 N N 0.535 119.206 118.700 -0.049 0.000 2.188 648 N HA -0.073 4.572 4.740 -0.158 0.000 0.184 648 N C 1.794 177.286 175.510 -0.031 0.000 1.018 648 N CA 0.969 53.986 53.050 -0.055 0.000 0.858 648 N CB -0.028 38.386 38.487 -0.122 0.000 0.989 648 N HN 0.244 nan 8.380 nan 0.000 0.426 649 I N 1.289 121.832 120.570 -0.044 0.000 2.202 649 I HA -0.220 3.855 4.170 -0.158 0.000 0.242 649 I C 1.702 177.837 176.117 0.031 0.000 1.091 649 I CA 0.768 62.057 61.300 -0.018 0.000 1.368 649 I CB -0.217 37.757 38.000 -0.042 0.000 1.058 649 I HN 0.037 nan 8.210 nan 0.000 0.410 650 N N 1.076 119.786 118.700 0.017 0.000 2.043 650 N HA -0.203 4.442 4.740 -0.158 0.000 0.193 650 N C 1.836 177.378 175.510 0.053 0.000 1.037 650 N CA 1.370 54.439 53.050 0.032 0.000 0.851 650 N CB -0.316 38.184 38.487 0.021 0.000 1.027 650 N HN 0.135 nan 8.380 nan 0.000 0.422 651 K N 0.525 120.950 120.400 0.042 0.000 2.026 651 K HA 0.022 4.247 4.320 -0.158 0.000 0.208 651 K C 2.225 178.871 176.600 0.077 0.000 1.048 651 K CA 0.860 57.176 56.287 0.049 0.000 0.929 651 K CB -0.743 31.776 32.500 0.032 0.000 0.713 651 K HN 0.060 nan 8.250 nan 0.000 0.439 652 S N -0.043 115.718 115.700 0.103 0.000 2.356 652 S HA -0.063 4.312 4.470 -0.158 0.000 0.223 652 S C 1.797 176.487 174.600 0.150 0.000 1.032 652 S CA 1.128 59.426 58.200 0.163 0.000 1.005 652 S CB -0.242 63.141 63.200 0.304 0.000 0.867 652 S HN 0.253 nan 8.310 nan 0.000 0.449 653 L N 0.876 122.190 121.223 0.151 0.000 2.093 653 L HA -0.038 4.208 4.340 -0.158 0.000 0.208 653 L C 2.860 179.853 176.870 0.205 0.000 1.085 653 L CA 1.362 56.289 54.840 0.145 0.000 0.755 653 L CB -0.696 41.423 42.059 0.100 0.000 0.904 653 L HN 0.403 nan 8.230 nan 0.000 0.435 654 S N -0.719 115.076 115.700 0.158 0.000 2.356 654 S HA -0.265 4.111 4.470 -0.158 0.000 0.223 654 S C 2.269 176.931 174.600 0.104 0.000 1.032 654 S CA 1.633 59.921 58.200 0.147 0.000 1.005 654 S CB -0.478 62.775 63.200 0.089 0.000 0.867 654 S HN 0.584 nan 8.310 nan 0.000 0.449 655 C N 1.031 120.378 119.300 0.078 0.000 2.429 655 C HA 0.025 4.390 4.460 -0.158 0.000 0.277 655 C C 2.518 177.522 174.990 0.024 0.000 1.262 655 C CA 1.082 60.125 59.018 0.042 0.000 1.733 655 C CB -1.682 26.089 27.740 0.052 0.000 2.010 655 C HN 0.698 nan 8.230 nan 0.000 0.483 656 L N 1.946 123.198 121.223 0.048 0.000 2.012 656 L HA 0.094 4.339 4.340 -0.158 0.000 0.210 656 L C 2.490 179.352 176.870 -0.014 0.000 1.073 656 L CA 2.702 57.534 54.840 -0.012 0.000 0.748 656 L CB -1.360 40.669 42.059 -0.049 0.000 0.891 656 L HN 0.413 nan 8.230 nan 0.000 0.431 657 G N -1.257 107.603 108.800 0.100 0.000 2.418 657 G HA2 -0.271 3.595 3.960 -0.158 0.000 0.217 657 G HA3 -0.271 3.595 3.960 -0.158 0.000 0.217 657 G C 1.293 176.110 174.900 -0.138 0.000 1.158 657 G CA 0.851 45.867 45.100 -0.141 0.000 0.771 657 G HN 0.437 nan 8.290 nan 0.000 0.545 658 D N 0.160 120.520 120.400 -0.066 0.000 2.117 658 D HA -0.082 4.463 4.640 -0.158 0.000 0.197 658 D C 2.781 179.041 176.300 -0.066 0.000 0.987 658 D CA 0.689 54.652 54.000 -0.062 0.000 0.829 658 D CB -0.397 40.372 40.800 -0.051 0.000 0.961 658 D HN 0.197 nan 8.370 nan 0.000 0.460 659 V N 1.575 121.422 119.914 -0.113 0.000 2.261 659 V HA -0.205 3.820 4.120 -0.158 0.000 0.246 659 V C 2.446 178.461 176.094 -0.131 0.000 1.047 659 V CA 0.991 63.171 62.300 -0.200 0.000 1.015 659 V CB -0.228 31.454 31.823 -0.236 0.000 0.642 659 V HN 0.165 nan 8.190 nan 0.000 0.446 660 I N 0.084 120.595 120.570 -0.098 0.000 2.226 660 I HA -0.237 3.838 4.170 -0.158 0.000 0.245 660 I C 2.403 178.480 176.117 -0.067 0.000 1.100 660 I CA 2.164 63.419 61.300 -0.074 0.000 1.374 660 I CB -1.575 36.355 38.000 -0.117 0.000 1.057 660 I HN 0.491 nan 8.210 nan 0.000 0.413 661 H N 1.506 120.482 119.070 -0.156 0.000 2.321 661 H HA -0.086 4.375 4.556 -0.157 0.000 0.300 661 H C 2.220 177.494 175.328 -0.090 0.000 1.087 661 H CA 2.157 58.126 56.048 -0.133 0.000 1.319 661 H CB 0.130 29.800 29.762 -0.152 0.000 1.379 661 H HN 0.245 nan 8.280 nan 0.000 0.501 662 A N 0.603 123.404 122.820 -0.032 0.000 1.902 662 A HA -0.104 4.122 4.320 -0.158 0.000 0.217 662 A C 2.461 179.988 177.584 -0.095 0.000 1.181 662 A CA 1.522 53.520 52.037 -0.065 0.000 0.623 662 A CB -0.882 18.090 19.000 -0.046 0.000 0.818 662 A HN 0.499 nan 8.150 nan 0.000 0.443 663 L N -0.747 120.431 121.223 -0.075 0.000 2.275 663 L HA -0.088 4.157 4.340 -0.158 0.000 0.215 663 L C 2.368 179.213 176.870 -0.042 0.000 1.119 663 L CA 0.774 55.601 54.840 -0.021 0.000 0.790 663 L CB -0.302 41.778 42.059 0.036 0.000 0.919 663 L HN 0.500 nan 8.230 nan 0.000 0.443 664 G N -1.699 107.035 108.800 -0.110 0.000 3.042 664 G HA2 0.022 3.887 3.960 -0.158 0.000 0.212 664 G HA3 0.022 3.887 3.960 -0.158 0.000 0.212 664 G C 0.646 175.457 174.900 -0.149 0.000 1.166 664 G CA -0.252 44.776 45.100 -0.120 0.000 0.767 664 G HN 0.100 nan 8.290 nan 0.000 0.546 665 Q N 0.021 119.726 119.800 -0.158 0.000 2.260 665 Q HA 0.234 4.479 4.340 -0.158 0.000 0.242 665 Q C -1.588 174.376 176.000 -0.060 0.000 0.932 665 Q CA -2.184 53.541 55.803 -0.131 0.000 0.891 665 Q CB 1.575 30.235 28.738 -0.129 0.000 1.222 665 Q HN -0.028 nan 8.270 nan 0.000 0.453 666 P HA -0.154 nan 4.420 nan 0.000 0.220 666 P C -0.397 176.900 177.300 -0.006 0.000 1.144 666 P CA 1.410 64.498 63.100 -0.019 0.000 0.800 666 P CB 0.325 32.015 31.700 -0.016 0.000 0.772 672 H N 2.435 121.506 119.070 0.002 0.000 2.821 672 H HA 0.404 4.865 4.556 -0.159 0.000 0.262 672 H C -0.013 175.289 175.328 -0.043 0.000 1.402 672 H CA -0.730 55.319 56.048 0.002 0.000 1.293 672 H CB -0.036 29.730 29.762 0.006 0.000 1.533 672 H HN 0.319 nan 8.280 nan 0.000 0.528 673 I N 4.532 125.105 120.570 0.004 0.000 2.517 673 I HA 0.051 4.126 4.170 -0.158 0.000 0.285 673 I C -1.362 174.603 176.117 -0.253 0.000 1.106 673 I CA -1.554 59.606 61.300 -0.233 0.000 1.402 673 I CB 0.947 38.647 38.000 -0.499 0.000 1.399 673 I HN 0.304 nan 8.210 nan 0.000 0.535 674 P HA 0.013 nan 4.420 nan 0.000 0.249 674 P C 0.748 178.016 177.300 -0.052 0.000 1.686 674 P CA 0.055 63.105 63.100 -0.084 0.000 0.873 674 P CB -0.256 31.414 31.700 -0.050 0.000 1.828 675 F N 1.155 121.150 119.950 0.074 0.000 2.120 675 F HA -0.154 4.281 4.527 -0.155 0.000 0.300 675 F C 2.326 178.215 175.800 0.149 0.000 1.095 675 F CA 1.511 59.577 58.000 0.110 0.000 1.249 675 F CB -0.795 38.271 39.000 0.110 0.000 0.995 675 F HN 0.067 nan 8.300 nan 0.000 0.480 676 R N 0.036 120.701 120.500 0.275 0.000 2.316 676 R HA -0.045 4.200 4.340 -0.158 0.000 0.202 676 R C 1.302 177.611 176.300 0.014 0.000 1.029 676 R CA 0.677 56.811 56.100 0.058 0.000 1.018 676 R CB -0.715 29.551 30.300 -0.056 0.000 0.888 676 R HN 0.474 nan 8.270 nan 0.000 0.471 677 N N 0.675 119.412 118.700 0.062 0.000 2.515 677 N HA -0.055 4.590 4.740 -0.158 0.000 0.185 677 N C -0.075 175.470 175.510 0.059 0.000 1.109 677 N CA 0.413 53.487 53.050 0.039 0.000 0.903 677 N CB 0.339 38.843 38.487 0.029 0.000 0.969 677 N HN 0.118 nan 8.380 nan 0.000 0.450 678 S N -1.064 114.700 115.700 0.106 0.000 2.550 678 S HA 0.321 4.696 4.470 -0.158 0.000 0.270 678 S C 0.289 175.004 174.600 0.192 0.000 1.145 678 S CA -0.887 57.390 58.200 0.129 0.000 0.852 678 S CB 2.455 65.734 63.200 0.132 0.000 1.119 678 S HN -0.191 nan 8.310 nan 0.000 0.465 679 K N 0.690 121.201 120.400 0.185 0.000 2.057 679 K HA 0.057 4.282 4.320 -0.158 0.000 0.207 679 K C 1.825 178.579 176.600 0.257 0.000 1.049 679 K CA 1.884 58.307 56.287 0.228 0.000 0.931 679 K CB -0.826 31.780 32.500 0.178 0.000 0.714 679 K HN 0.603 nan 8.250 nan 0.000 0.440 680 L N 0.707 122.074 121.223 0.241 0.000 2.017 680 L HA -0.161 4.084 4.340 -0.158 0.000 0.208 680 L C 2.104 179.121 176.870 0.246 0.000 1.073 680 L CA 2.641 57.620 54.840 0.233 0.000 0.745 680 L CB -1.167 41.005 42.059 0.188 0.000 0.894 680 L HN 0.528 nan 8.230 nan 0.000 0.432 681 T N -3.661 111.045 114.554 0.253 0.000 2.867 681 T HA -0.240 4.015 4.350 -0.158 0.000 0.268 681 T C 1.900 176.824 174.700 0.372 0.000 1.057 681 T CA 1.330 63.621 62.100 0.319 0.000 1.136 681 T CB -0.960 68.082 68.868 0.291 0.000 0.874 681 T HN 0.413 nan 8.240 nan 0.000 0.466 682 Y N 2.027 122.453 120.300 0.209 0.000 2.163 682 Y HA 0.123 4.576 4.550 -0.162 0.000 0.288 682 Y C 2.167 178.179 175.900 0.187 0.000 1.136 682 Y CA 0.699 58.906 58.100 0.179 0.000 1.147 682 Y CB -0.766 37.795 38.460 0.169 0.000 0.987 682 Y HN 0.226 nan 8.280 nan 0.000 0.509 683 L N 0.121 121.398 121.223 0.090 0.000 2.046 683 L HA -0.156 4.089 4.340 -0.158 0.000 0.208 683 L C 1.572 178.464 176.870 0.037 0.000 1.077 683 L CA 1.918 56.760 54.840 0.003 0.000 0.747 683 L CB -0.625 41.481 42.059 0.080 0.000 0.896 683 L HN 0.299 nan 8.230 nan 0.000 0.432 684 L N -0.322 120.950 121.223 0.081 0.000 2.628 684 L HA 0.057 4.302 4.340 -0.158 0.000 0.229 684 L C 2.308 179.171 176.870 -0.011 0.000 1.137 684 L CA 0.351 55.243 54.840 0.087 0.000 0.909 684 L CB -0.544 41.636 42.059 0.202 0.000 1.137 684 L HN 0.476 nan 8.230 nan 0.000 0.470 685 Q N -0.005 119.650 119.800 -0.242 0.000 2.133 685 Q HA -0.274 3.972 4.340 -0.158 0.000 0.208 685 Q C 1.509 177.246 176.000 -0.438 0.000 0.991 685 Q CA 2.037 57.456 55.803 -0.640 0.000 0.867 685 Q CB -0.618 27.441 28.738 -1.132 0.000 0.911 685 Q HN 0.401 nan 8.270 nan 0.000 0.417 686 Y N 0.873 121.021 120.300 -0.254 0.000 2.509 686 Y HA 0.085 4.542 4.550 -0.156 0.000 0.293 686 Y C 2.035 177.909 175.900 -0.043 0.000 1.133 686 Y CA 0.491 58.502 58.100 -0.149 0.000 1.283 686 Y CB 0.175 38.579 38.460 -0.093 0.000 1.001 686 Y HN 0.146 nan 8.280 nan 0.000 0.555 687 S N -0.758 115.024 115.700 0.137 0.000 2.556 687 S HA 0.195 4.570 4.470 -0.158 0.000 0.216 687 S C 1.524 176.204 174.600 0.134 0.000 0.970 687 S CA 0.120 58.396 58.200 0.126 0.000 0.912 687 S CB 0.055 63.318 63.200 0.104 0.000 0.790 687 S HN 0.325 nan 8.310 nan 0.000 0.504 688 L N 0.927 122.233 121.223 0.138 0.000 2.701 688 L HA 0.200 4.445 4.340 -0.158 0.000 0.238 688 L C 1.053 178.039 176.870 0.194 0.000 1.106 688 L CA 0.202 55.167 54.840 0.208 0.000 0.898 688 L CB 0.366 42.622 42.059 0.328 0.000 1.188 688 L HN 0.270 nan 8.230 nan 0.000 0.508 689 T N -3.342 111.290 114.554 0.130 0.000 2.919 689 T HA 0.766 5.021 4.350 -0.158 0.000 0.282 689 T C 0.669 175.433 174.700 0.106 0.000 1.020 689 T CA -0.023 62.154 62.100 0.129 0.000 0.994 689 T CB 2.110 71.027 68.868 0.082 0.000 1.180 689 T HN 0.236 nan 8.240 nan 0.000 0.566 690 G N 1.723 110.577 108.800 0.091 0.000 2.527 690 G HA2 -0.250 3.615 3.960 -0.158 0.000 0.268 690 G HA3 -0.250 3.615 3.960 -0.158 0.000 0.268 690 G C -0.073 174.882 174.900 0.092 0.000 1.175 690 G CA 0.542 45.684 45.100 0.070 0.000 0.962 690 G HN 1.226 nan 8.290 nan 0.000 0.560 691 D N 0.558 121.024 120.400 0.109 0.000 2.388 691 D HA 0.437 4.982 4.640 -0.158 0.000 0.221 691 D C 1.050 177.508 176.300 0.263 0.000 1.133 691 D CA 0.541 54.654 54.000 0.189 0.000 0.831 691 D CB 0.131 41.074 40.800 0.238 0.000 0.962 691 D HN 0.473 nan 8.370 nan 0.000 0.502 692 S N 0.497 116.307 115.700 0.183 0.000 2.566 692 S HA 0.100 4.475 4.470 -0.158 0.000 0.280 692 S C 0.331 175.000 174.600 0.116 0.000 1.343 692 S CA -0.133 58.169 58.200 0.170 0.000 1.036 692 S CB 0.700 63.980 63.200 0.134 0.000 0.866 692 S HN 0.176 nan 8.310 nan 0.000 0.526 693 K N 1.767 122.206 120.400 0.066 0.000 2.274 693 K HA 0.467 4.692 4.320 -0.158 0.000 0.262 693 K C -0.797 175.815 176.600 0.020 0.000 0.961 693 K CA -0.469 55.818 56.287 0.000 0.000 0.833 693 K CB 1.789 34.232 32.500 -0.096 0.000 1.102 693 K HN 0.416 nan 8.250 nan 0.000 0.436 694 T N 2.657 117.235 114.554 0.039 0.000 2.841 694 T HA 0.432 4.687 4.350 -0.158 0.000 0.283 694 T C -1.396 173.330 174.700 0.043 0.000 1.000 694 T CA -0.677 61.474 62.100 0.085 0.000 0.977 694 T CB 1.020 69.998 68.868 0.184 0.000 0.979 694 T HN 0.302 nan 8.240 nan 0.000 0.446 695 L N 4.167 125.421 121.223 0.052 0.000 2.376 695 L HA 0.644 4.889 4.340 -0.158 0.000 0.275 695 L C -1.091 175.859 176.870 0.132 0.000 0.987 695 L CA -0.651 54.177 54.840 -0.021 0.000 0.828 695 L CB 1.340 43.328 42.059 -0.119 0.000 1.249 695 L HN 0.507 nan 8.230 nan 0.000 0.409 696 M N 5.410 125.071 119.600 0.102 0.000 2.113 696 M HA 0.318 4.703 4.480 -0.158 0.000 0.352 696 M C -1.080 175.314 176.300 0.156 0.000 1.170 696 M CA -0.057 55.362 55.300 0.199 0.000 1.053 696 M CB 0.782 33.446 32.600 0.106 0.000 1.601 696 M HN 0.577 nan 8.290 nan 0.000 0.459 697 F N 3.439 123.468 119.950 0.132 0.000 2.325 697 F HA 0.447 4.874 4.527 -0.167 0.000 0.369 697 F C -0.520 175.367 175.800 0.145 0.000 1.095 697 F CA -0.696 57.387 58.000 0.139 0.000 1.082 697 F CB 0.804 39.891 39.000 0.144 0.000 1.289 697 F HN 0.244 nan 8.300 nan 0.000 0.462 698 V N 5.610 125.561 119.914 0.062 0.000 2.348 698 V HA 0.222 4.247 4.120 -0.158 0.000 0.270 698 V C -0.305 175.850 176.094 0.102 0.000 1.037 698 V CA -0.666 61.697 62.300 0.106 0.000 0.872 698 V CB 0.761 32.542 31.823 -0.071 0.000 1.002 698 V HN 0.615 nan 8.190 nan 0.000 0.464 699 N N 5.314 124.135 118.700 0.203 0.000 2.455 699 N HA 0.724 5.369 4.740 -0.158 0.000 0.280 699 N C -0.540 175.012 175.510 0.070 0.000 1.055 699 N CA -0.460 52.687 53.050 0.163 0.000 0.961 699 N CB 1.412 40.001 38.487 0.170 0.000 1.121 699 N HN 0.775 nan 8.380 nan 0.000 0.476 700 I N -2.280 118.318 120.570 0.045 0.000 2.865 700 I HA 0.586 4.661 4.170 -0.158 0.000 0.302 700 I C -0.394 175.726 176.117 0.005 0.000 1.140 700 I CA -1.094 60.214 61.300 0.012 0.000 1.021 700 I CB 2.143 40.150 38.000 0.011 0.000 1.233 700 I HN 0.346 nan 8.210 nan 0.000 0.427 701 S N 3.611 119.301 115.700 -0.017 0.000 2.610 701 S HA 0.569 4.944 4.470 -0.158 0.000 0.273 701 S C -1.735 172.906 174.600 0.069 0.000 1.274 701 S CA -1.268 56.934 58.200 0.004 0.000 1.023 701 S CB 1.045 64.215 63.200 -0.051 0.000 0.962 701 S HN 0.709 nan 8.310 nan 0.000 0.523 702 P HA 0.186 nan 4.420 nan 0.000 0.251 702 P C -0.200 177.151 177.300 0.086 0.000 1.223 702 P CA -0.075 63.070 63.100 0.074 0.000 0.796 702 P CB 0.085 31.818 31.700 0.055 0.000 1.068 703 S N -0.116 115.660 115.700 0.127 0.000 2.584 703 S HA 0.205 4.580 4.470 -0.158 0.000 0.273 703 S C 1.451 176.077 174.600 0.044 0.000 1.311 703 S CA -0.333 57.920 58.200 0.088 0.000 1.034 703 S CB 0.980 64.234 63.200 0.089 0.000 0.939 703 S HN 0.003 nan 8.310 nan 0.000 0.513 704 S N 2.290 117.985 115.700 -0.008 0.000 2.382 704 S HA -0.137 4.239 4.470 -0.158 0.000 0.228 704 S C 2.258 176.814 174.600 -0.074 0.000 1.027 704 S CA 1.428 59.616 58.200 -0.020 0.000 0.991 704 S CB -0.412 62.778 63.200 -0.017 0.000 0.823 704 S HN 0.907 nan 8.310 nan 0.000 0.469 705 S N 1.202 116.785 115.700 -0.194 0.000 2.469 705 S HA -0.130 4.245 4.470 -0.158 0.000 0.238 705 S C 0.999 175.428 174.600 -0.285 0.000 0.998 705 S CA 1.031 59.061 58.200 -0.283 0.000 0.957 705 S CB -0.568 62.381 63.200 -0.418 0.000 0.764 705 S HN 0.746 nan 8.310 nan 0.000 0.514 706 H N -0.805 118.270 119.070 0.007 0.000 2.594 706 H HA 0.433 4.895 4.556 -0.157 0.000 0.279 706 H C 1.394 176.727 175.328 0.008 0.000 1.042 706 H CA -0.091 55.960 56.048 0.005 0.000 1.177 706 H CB 0.134 29.897 29.762 0.002 0.000 1.524 706 H HN 0.266 nan 8.280 nan 0.000 0.537 707 I N 1.327 121.950 120.570 0.089 0.000 2.248 707 I HA -0.301 3.775 4.170 -0.158 0.000 0.248 707 I C 1.530 177.677 176.117 0.048 0.000 1.107 707 I CA 1.349 62.689 61.300 0.066 0.000 1.373 707 I CB -0.110 37.919 38.000 0.049 0.000 1.055 707 I HN 0.299 nan 8.210 nan 0.000 0.418 708 N N 0.307 119.034 118.700 0.045 0.000 2.171 708 N HA -0.136 4.509 4.740 -0.158 0.000 0.184 708 N C 1.784 177.316 175.510 0.035 0.000 1.021 708 N CA 1.055 54.124 53.050 0.032 0.000 0.854 708 N CB -0.283 38.223 38.487 0.032 0.000 0.994 708 N HN 0.381 nan 8.380 nan 0.000 0.426 709 E N 0.306 120.537 120.200 0.051 0.000 2.152 709 E HA -0.018 4.237 4.350 -0.158 0.000 0.192 709 E C 1.690 178.310 176.600 0.033 0.000 0.983 709 E CA 0.662 57.087 56.400 0.041 0.000 0.818 709 E CB -0.374 29.350 29.700 0.038 0.000 0.758 709 E HN 0.304 nan 8.360 nan 0.000 0.467 710 T N 1.645 116.222 114.554 0.039 0.000 2.746 710 T HA -0.077 4.178 4.350 -0.158 0.000 0.267 710 T C 2.061 176.750 174.700 -0.019 0.000 1.039 710 T CA 0.716 62.827 62.100 0.018 0.000 1.142 710 T CB -0.157 68.734 68.868 0.038 0.000 0.866 710 T HN 0.099 nan 8.240 nan 0.000 0.444 711 L N 1.026 122.240 121.223 -0.015 0.000 2.131 711 L HA -0.103 4.142 4.340 -0.158 0.000 0.210 711 L C 2.542 179.406 176.870 -0.010 0.000 1.092 711 L CA 0.839 55.654 54.840 -0.042 0.000 0.759 711 L CB -0.495 41.519 42.059 -0.075 0.000 0.903 711 L HN 0.206 nan 8.230 nan 0.000 0.435 712 N N -0.461 118.256 118.700 0.029 0.000 2.084 712 N HA -0.144 4.501 4.740 -0.158 0.000 0.190 712 N C 2.038 177.621 175.510 0.122 0.000 1.030 712 N CA 1.540 54.636 53.050 0.077 0.000 0.849 712 N CB -0.291 38.242 38.487 0.077 0.000 1.012 712 N HN 0.133 nan 8.380 nan 0.000 0.423 713 S N 0.976 116.744 115.700 0.113 0.000 2.382 713 S HA 0.019 4.394 4.470 -0.158 0.000 0.228 713 S C 2.075 176.715 174.600 0.067 0.000 1.027 713 S CA 0.636 58.953 58.200 0.196 0.000 0.991 713 S CB -0.191 63.101 63.200 0.153 0.000 0.823 713 S HN 0.254 nan 8.310 nan 0.000 0.469 714 L N 0.564 121.720 121.223 -0.112 0.000 2.156 714 L HA -0.002 4.243 4.340 -0.158 0.000 0.208 714 L C 2.671 179.441 176.870 -0.166 0.000 1.095 714 L CA 0.947 55.585 54.840 -0.338 0.000 0.770 714 L CB -0.310 41.141 42.059 -1.013 0.000 0.914 714 L HN 0.193 nan 8.230 nan 0.000 0.439 715 R N -0.839 119.657 120.500 -0.006 0.000 2.090 715 R HA -0.150 4.095 4.340 -0.158 0.000 0.228 715 R C 2.253 178.619 176.300 0.111 0.000 1.110 715 R CA 1.356 57.545 56.100 0.147 0.000 0.973 715 R CB -0.249 30.147 30.300 0.159 0.000 0.869 715 R HN 0.208 nan 8.270 nan 0.000 0.440 716 F N 1.162 121.079 119.950 -0.055 0.000 2.113 716 F HA -0.141 4.688 4.527 0.504 0.000 0.297 716 F C 2.199 177.889 175.800 -0.184 0.000 1.103 716 F CA 1.414 59.312 58.000 -0.169 0.000 1.248 716 F CB -0.319 38.458 39.000 -0.372 0.000 0.999 716 F HN -0.024 nan 8.300 nan 0.000 0.475 717 A N -0.322 122.504 122.820 0.010 0.000 1.908 717 A HA -0.212 4.013 4.320 -0.158 0.000 0.218 717 A C 2.329 180.004 177.584 0.153 0.000 1.181 717 A CA 2.227 54.248 52.037 -0.027 0.000 0.627 717 A CB -1.321 17.559 19.000 -0.200 0.000 0.818 717 A HN 0.463 nan 8.150 nan 0.000 0.445 718 S N -0.640 115.215 115.700 0.257 0.000 2.382 718 S HA -0.150 4.226 4.470 -0.158 0.000 0.228 718 S C 1.965 176.611 174.600 0.077 0.000 1.027 718 S CA 1.530 59.873 58.200 0.239 0.000 0.991 718 S CB -0.219 63.142 63.200 0.268 0.000 0.823 718 S HN 0.712 nan 8.310 nan 0.000 0.469 719 K N 1.537 121.905 120.400 -0.053 0.000 2.097 719 K HA -0.074 4.152 4.320 -0.158 0.000 0.205 719 K C 1.828 178.389 176.600 -0.064 0.000 1.050 719 K CA 1.525 57.747 56.287 -0.108 0.000 0.938 719 K CB -0.140 32.184 32.500 -0.294 0.000 0.718 719 K HN 0.392 nan 8.250 nan 0.000 0.442 720 V N -0.633 119.129 119.914 -0.253 0.000 3.461 720 V HA 0.058 4.083 4.120 -0.158 0.000 0.267 720 V C 0.318 176.375 176.094 -0.061 0.000 1.186 720 V CA -0.163 62.013 62.300 -0.207 0.000 1.154 720 V CB -0.833 30.771 31.823 -0.366 0.000 0.802 720 V HN 0.148 nan 8.190 nan 0.000 0.474 721 N N 2.889 121.598 118.700 0.015 0.000 2.458 721 N HA 0.131 4.776 4.740 -0.158 0.000 0.258 721 N C 0.463 175.968 175.510 -0.008 0.000 1.219 721 N CA 0.952 54.035 53.050 0.054 0.000 0.902 721 N CB 1.253 39.798 38.487 0.096 0.000 1.076 721 N HN 0.797 nan 8.380 nan 0.000 0.455 722 S N 0.150 115.838 115.700 -0.020 0.000 2.681 722 S HA 0.173 4.549 4.470 -0.158 0.000 0.270 722 S C 1.292 175.860 174.600 -0.053 0.000 1.209 722 S CA -0.329 57.833 58.200 -0.064 0.000 0.988 722 S CB 0.648 63.821 63.200 -0.046 0.000 1.006 722 S HN 0.577 nan 8.310 nan 0.000 0.558 723 T N -1.870 112.641 114.554 -0.073 0.000 3.227 723 T HA 0.022 4.277 4.350 -0.158 0.000 0.257 723 T C 1.373 176.056 174.700 -0.029 0.000 1.162 723 T CA 0.642 62.711 62.100 -0.052 0.000 1.051 723 T CB -0.554 68.278 68.868 -0.059 0.000 0.953 723 T HN 0.765 nan 8.240 nan 0.000 0.535 724 R N 0.072 120.560 120.500 -0.020 0.000 2.153 724 R HA 0.293 4.538 4.340 -0.158 0.000 0.218 724 R C 2.014 178.312 176.300 -0.004 0.000 1.072 724 R CA 0.712 56.808 56.100 -0.007 0.000 0.990 724 R CB -0.129 30.173 30.300 0.003 0.000 0.889 724 R HN 0.530 nan 8.270 nan 0.000 0.452 725 L N -0.302 120.919 121.223 -0.004 0.000 2.600 725 L HA 0.306 4.551 4.340 -0.158 0.000 0.213 725 L C 0.198 177.055 176.870 -0.022 0.000 1.045 725 L CA -0.116 54.720 54.840 -0.006 0.000 0.863 725 L CB 0.630 42.699 42.059 0.016 0.000 1.189 725 L HN -0.096 nan 8.230 nan 0.000 0.484 726 V N 0.000 119.903 119.914 -0.019 0.000 2.409 726 V HA 0.000 4.025 4.120 -0.158 0.000 0.244 726 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 726 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 726 V HN 0.000 nan 8.190 nan 0.000 0.556