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 2vkx_1_B DATA FIRST_RESID 497 DATA SEQUENCE ADTPSSPSID QVEPYSSTAQ VQFDEPEATG GVPILKYKAE WRAVGEEVWH DATA SEQUENCE SKWYDAKEAS MEGIVTIVGL KPETTYAVRL AALNGKGLGE ISAASEFKTQ DATA SEQUENCE PVREPSAPKL EGQRGEDGNS IKVNLIKQDD GGSPIRHYLV RYRALSSEWK DATA SEQUENCE PEIRLPSGSD HVMLKSLDWN AEYEVYVVAE NQQGKSKAAH FVFRTAAA 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 497 A HA 0.000 nan 4.320 nan 0.000 0.244 497 A C 0.000 177.586 177.584 0.003 0.000 1.274 497 A CA 0.000 52.039 52.037 0.003 0.000 0.836 497 A CB 0.000 19.001 19.000 0.001 0.000 0.831 498 D N 0.180 120.583 120.400 0.005 0.000 3.010 498 D HA 0.495 5.135 4.640 -0.001 0.000 0.353 498 D C 0.009 176.313 176.300 0.007 0.000 1.415 498 D CA 0.318 54.321 54.000 0.005 0.000 0.864 498 D CB -0.038 40.766 40.800 0.007 0.000 1.445 498 D HN 0.808 nan 8.370 nan 0.000 0.516 499 T N -2.342 112.218 114.554 0.009 0.000 2.849 499 T HA 0.650 5.000 4.350 -0.001 0.000 0.284 499 T C -2.467 172.244 174.700 0.019 0.000 1.004 499 T CA -0.976 61.132 62.100 0.013 0.000 1.021 499 T CB 0.850 69.727 68.868 0.015 0.000 1.013 499 T HN 0.243 nan 8.240 nan 0.000 0.527 500 P HA 0.408 nan 4.420 nan 0.000 0.278 500 P C -0.246 177.079 177.300 0.041 0.000 1.258 500 P CA -0.715 62.408 63.100 0.038 0.000 0.811 500 P CB 0.600 32.329 31.700 0.049 0.000 1.063 501 S N -0.308 115.421 115.700 0.047 0.000 2.633 501 S HA 0.281 4.751 4.470 -0.001 0.000 0.257 501 S C 0.423 175.057 174.600 0.057 0.000 1.265 501 S CA -0.379 57.847 58.200 0.044 0.000 0.980 501 S CB -0.206 63.020 63.200 0.043 0.000 1.017 501 S HN 0.663 nan 8.310 nan 0.000 0.577 502 S N 1.008 116.735 115.700 0.045 0.000 2.601 502 S HA 0.493 4.963 4.470 -0.001 0.000 0.271 502 S C -2.762 171.878 174.600 0.067 0.000 1.305 502 S CA -1.177 57.049 58.200 0.044 0.000 1.022 502 S CB 0.384 63.594 63.200 0.017 0.000 0.940 502 S HN 0.280 nan 8.310 nan 0.000 0.525 503 P HA 0.390 nan 4.420 nan 0.000 0.286 503 P C -0.849 176.490 177.300 0.065 0.000 1.293 503 P CA -0.673 62.481 63.100 0.091 0.000 0.770 503 P CB 0.428 32.107 31.700 -0.036 0.000 1.206 504 S N -0.285 115.480 115.700 0.109 0.000 2.647 504 S HA 0.461 4.930 4.470 -0.001 0.000 0.300 504 S C -0.223 174.445 174.600 0.113 0.000 1.129 504 S CA -0.501 57.748 58.200 0.082 0.000 1.029 504 S CB 0.233 63.474 63.200 0.068 0.000 1.007 504 S HN 0.205 nan 8.310 nan 0.000 0.484 505 I N 3.064 123.678 120.570 0.074 0.000 2.396 505 I HA 0.176 4.345 4.170 -0.001 0.000 0.289 505 I C 0.307 176.457 176.117 0.056 0.000 1.056 505 I CA -0.105 61.244 61.300 0.080 0.000 1.365 505 I CB 0.648 38.676 38.000 0.047 0.000 1.407 505 I HN 0.642 nan 8.210 nan 0.000 0.509 506 D N 4.269 124.697 120.400 0.047 0.000 2.380 506 D HA 0.080 4.720 4.640 -0.001 0.000 0.212 506 D C 0.418 176.713 176.300 -0.008 0.000 1.021 506 D CA 0.740 54.746 54.000 0.011 0.000 0.884 506 D CB 0.663 41.456 40.800 -0.012 0.000 1.001 506 D HN 0.509 nan 8.370 nan 0.000 0.506 507 Q N 0.255 120.045 119.800 -0.017 0.000 2.418 507 Q HA 0.497 4.836 4.340 -0.001 0.000 0.282 507 Q C -1.235 174.715 176.000 -0.083 0.000 1.044 507 Q CA -0.622 55.152 55.803 -0.050 0.000 0.813 507 Q CB 3.602 32.300 28.738 -0.067 0.000 1.428 507 Q HN -0.201 nan 8.270 nan 0.000 0.402 508 V N 1.449 121.286 119.914 -0.130 0.000 2.559 508 V HA 0.194 4.314 4.120 -0.001 0.000 0.289 508 V C -0.837 175.070 176.094 -0.312 0.000 1.036 508 V CA -0.665 61.485 62.300 -0.250 0.000 0.887 508 V CB 1.834 33.503 31.823 -0.256 0.000 1.022 508 V HN 0.655 nan 8.190 nan 0.000 0.442 509 E N 8.213 128.191 120.200 -0.370 0.000 2.081 509 E HA 0.472 4.822 4.350 -0.001 0.000 0.281 509 E C -2.603 173.588 176.600 -0.683 0.000 0.986 509 E CA -2.164 53.964 56.400 -0.452 0.000 0.796 509 E CB 1.602 31.055 29.700 -0.411 0.000 1.085 509 E HN 0.406 nan 8.360 nan 0.000 0.398 510 P HA 0.208 nan 4.420 nan 0.000 0.294 510 P C -1.000 175.991 177.300 -0.515 0.000 1.294 510 P CA -0.255 62.545 63.100 -0.500 0.000 0.827 510 P CB 0.995 32.602 31.700 -0.155 0.000 0.992 511 Y N 0.258 120.521 120.300 -0.062 0.000 3.135 511 Y HA 0.268 4.817 4.550 -0.001 0.000 0.343 511 Y C 2.363 178.268 175.900 0.009 0.000 1.322 511 Y CA -0.498 57.584 58.100 -0.031 0.000 0.993 511 Y CB 0.076 38.502 38.460 -0.056 0.000 1.306 511 Y HN 0.179 nan 8.280 nan 0.000 0.798 512 S N -0.443 115.381 115.700 0.206 0.000 2.404 512 S HA -0.078 4.392 4.470 -0.001 0.000 0.223 512 S C 1.266 175.930 174.600 0.106 0.000 1.040 512 S CA 1.193 59.469 58.200 0.126 0.000 0.957 512 S CB -0.177 63.074 63.200 0.084 0.000 0.826 512 S HN 0.606 nan 8.310 nan 0.000 0.491 513 S N 0.490 116.235 115.700 0.076 0.000 2.733 513 S HA 0.243 4.713 4.470 -0.001 0.000 0.247 513 S C 0.340 174.927 174.600 -0.022 0.000 1.043 513 S CA -0.129 58.090 58.200 0.032 0.000 1.066 513 S CB 0.314 63.525 63.200 0.018 0.000 1.045 513 S HN 0.472 nan 8.310 nan 0.000 0.586 514 T N -1.165 113.397 114.554 0.013 0.000 2.865 514 T HA 0.874 5.224 4.350 -0.001 0.000 0.294 514 T C -1.025 173.647 174.700 -0.047 0.000 1.119 514 T CA -0.554 61.523 62.100 -0.038 0.000 1.007 514 T CB 1.706 70.583 68.868 0.014 0.000 1.225 514 T HN 0.863 nan 8.240 nan 0.000 0.515 515 A N 1.085 123.794 122.820 -0.185 0.000 2.517 515 A HA 0.664 4.984 4.320 -0.001 0.000 0.297 515 A C -1.004 176.397 177.584 -0.305 0.000 1.050 515 A CA -0.884 50.927 52.037 -0.375 0.000 0.694 515 A CB 1.577 20.144 19.000 -0.721 0.000 1.277 515 A HN 0.797 nan 8.150 nan 0.000 0.400 516 Q N 1.348 120.976 119.800 -0.286 0.000 2.331 516 Q HA 0.505 4.845 4.340 -0.001 0.000 0.257 516 Q C -0.825 175.038 176.000 -0.228 0.000 0.957 516 Q CA -0.536 55.154 55.803 -0.187 0.000 0.923 516 Q CB 2.116 30.805 28.738 -0.082 0.000 1.212 516 Q HN 0.502 nan 8.270 nan 0.000 0.443 517 V N 3.186 122.984 119.914 -0.192 0.000 2.427 517 V HA 0.241 4.361 4.120 -0.001 0.000 0.286 517 V C -0.089 176.003 176.094 -0.004 0.000 1.034 517 V CA -0.534 61.689 62.300 -0.128 0.000 0.893 517 V CB 1.541 33.282 31.823 -0.137 0.000 0.982 517 V HN 0.722 nan 8.190 nan 0.000 0.452 518 Q N 3.433 123.240 119.800 0.012 0.000 2.306 518 Q HA 0.796 5.136 4.340 -0.001 0.000 0.265 518 Q C -1.340 174.729 176.000 0.115 0.000 1.022 518 Q CA -0.542 55.254 55.803 -0.012 0.000 0.853 518 Q CB 2.506 31.193 28.738 -0.084 0.000 1.327 518 Q HN 0.743 nan 8.270 nan 0.000 0.449 519 F N -1.384 118.481 119.950 -0.141 0.000 2.817 519 F HA 0.496 5.022 4.527 -0.001 0.000 0.317 519 F C -1.651 174.078 175.800 -0.119 0.000 1.168 519 F CA -1.242 56.680 58.000 -0.131 0.000 0.911 519 F CB 1.129 40.027 39.000 -0.170 0.000 1.337 519 F HN 0.231 nan 8.300 nan 0.000 0.464 520 D N 1.284 121.735 120.400 0.085 0.000 2.192 520 D HA 0.307 4.947 4.640 -0.001 0.000 0.246 520 D C -0.769 175.643 176.300 0.188 0.000 1.042 520 D CA -0.284 53.724 54.000 0.013 0.000 0.847 520 D CB 2.159 42.976 40.800 0.029 0.000 1.186 520 D HN 0.601 nan 8.370 nan 0.000 0.461 521 E N 1.689 121.966 120.200 0.129 0.000 2.374 521 E HA 0.318 4.668 4.350 -0.001 0.000 0.260 521 E C -1.955 174.764 176.600 0.199 0.000 1.101 521 E CA -1.294 55.264 56.400 0.263 0.000 0.907 521 E CB 0.529 30.399 29.700 0.282 0.000 1.014 521 E HN 0.170 nan 8.360 nan 0.000 0.427 522 P HA 0.080 nan 4.420 nan 0.000 0.282 522 P C -0.899 176.471 177.300 0.117 0.000 1.287 522 P CA -0.520 62.667 63.100 0.145 0.000 0.792 522 P CB 0.479 32.265 31.700 0.142 0.000 1.163 523 E N -0.108 120.140 120.200 0.080 0.000 2.373 523 E HA 0.349 4.698 4.350 -0.001 0.000 0.267 523 E C -0.570 176.067 176.600 0.061 0.000 1.032 523 E CA -0.670 55.767 56.400 0.062 0.000 0.889 523 E CB 0.318 30.044 29.700 0.045 0.000 0.984 523 E HN 0.424 nan 8.360 nan 0.000 0.425 524 A N 4.321 127.173 122.820 0.053 0.000 2.807 524 A HA 0.208 4.528 4.320 -0.001 0.000 0.307 524 A C 0.121 177.722 177.584 0.029 0.000 1.532 524 A CA -0.383 51.680 52.037 0.042 0.000 1.215 524 A CB -0.551 18.473 19.000 0.040 0.000 1.127 524 A HN 0.623 nan 8.150 nan 0.000 0.543 525 T N -1.428 113.142 114.554 0.027 0.000 2.927 525 T HA 0.629 4.979 4.350 -0.001 0.000 0.281 525 T C 1.076 175.784 174.700 0.013 0.000 0.998 525 T CA 0.120 62.232 62.100 0.020 0.000 1.019 525 T CB 1.508 70.389 68.868 0.021 0.000 1.061 525 T HN 1.976 nan 8.240 nan 0.000 0.518 526 G N -0.533 108.273 108.800 0.010 0.000 2.141 526 G HA2 0.156 4.116 3.960 -0.001 0.000 0.242 526 G HA3 0.156 4.116 3.960 -0.001 0.000 0.242 526 G C 1.159 176.062 174.900 0.004 0.000 0.982 526 G CA 0.461 45.564 45.100 0.006 0.000 0.662 526 G HN 2.305 nan 8.290 nan 0.000 0.527 527 G N -2.311 106.493 108.800 0.005 0.000 2.189 527 G HA2 0.038 3.998 3.960 -0.001 0.000 0.267 527 G HA3 0.038 3.998 3.960 -0.001 0.000 0.267 527 G C 1.102 176.003 174.900 0.002 0.000 0.975 527 G CA 1.976 47.078 45.100 0.004 0.000 0.644 527 G HN 2.373 nan 8.290 nan 0.000 0.537 528 V N -2.451 117.464 119.914 0.000 0.000 3.019 528 V HA 0.960 5.079 4.120 -0.001 0.000 0.317 528 V C -1.861 174.231 176.094 -0.002 0.000 1.094 528 V CA -1.981 60.317 62.300 -0.004 0.000 1.000 528 V CB 2.018 33.835 31.823 -0.010 0.000 1.060 528 V HN 0.196 nan 8.190 nan 0.000 0.443 529 P HA 0.506 nan 4.420 nan 0.000 0.282 529 P C -0.581 176.707 177.300 -0.020 0.000 1.259 529 P CA -0.563 62.535 63.100 -0.004 0.000 0.826 529 P CB 1.322 33.021 31.700 -0.002 0.000 1.064 530 I N 2.053 122.610 120.570 -0.022 0.000 2.416 530 I HA 0.056 4.225 4.170 -0.001 0.000 0.288 530 I C 1.694 177.751 176.117 -0.099 0.000 1.051 530 I CA -0.251 61.003 61.300 -0.077 0.000 1.375 530 I CB 0.534 38.484 38.000 -0.084 0.000 1.407 530 I HN 0.242 nan 8.210 nan 0.000 0.516 531 L N 5.243 126.395 121.223 -0.120 0.000 2.200 531 L HA 0.206 4.545 4.340 -0.001 0.000 0.200 531 L C 0.697 177.510 176.870 -0.095 0.000 1.072 531 L CA 0.731 55.515 54.840 -0.094 0.000 0.787 531 L CB -0.315 41.685 42.059 -0.099 0.000 0.957 531 L HN 0.531 nan 8.230 nan 0.000 0.459 532 K N -0.949 119.373 120.400 -0.131 0.000 2.469 532 K HA 0.497 4.817 4.320 -0.001 0.000 0.268 532 K C -1.770 174.765 176.600 -0.107 0.000 1.027 532 K CA -0.649 55.646 56.287 0.013 0.000 0.893 532 K CB 2.127 34.732 32.500 0.175 0.000 1.460 532 K HN -0.302 nan 8.250 nan 0.000 0.449 533 Y N 0.340 120.872 120.300 0.386 0.000 2.425 533 Y HA 0.366 4.915 4.550 -0.001 0.000 0.344 533 Y C 0.024 176.033 175.900 0.181 0.000 0.969 533 Y CA -0.699 57.537 58.100 0.226 0.000 1.052 533 Y CB 2.163 40.682 38.460 0.098 0.000 1.215 533 Y HN 0.313 nan 8.280 nan 0.000 0.451 534 K N 2.409 122.842 120.400 0.055 0.000 2.293 534 K HA 0.818 5.138 4.320 -0.001 0.000 0.267 534 K C -1.135 175.392 176.600 -0.121 0.000 1.010 534 K CA -0.528 55.537 56.287 -0.371 0.000 0.875 534 K CB 0.695 32.728 32.500 -0.778 0.000 1.106 534 K HN 0.783 nan 8.250 nan 0.000 0.450 535 A N 4.651 127.502 122.820 0.051 0.000 2.276 535 A HA 0.363 4.683 4.320 -0.001 0.000 0.316 535 A C -0.984 176.776 177.584 0.293 0.000 1.229 535 A CA -0.593 51.572 52.037 0.213 0.000 0.851 535 A CB 0.581 19.834 19.000 0.423 0.000 1.165 535 A HN 0.839 nan 8.150 nan 0.000 0.513 536 E N 1.341 121.687 120.200 0.243 0.000 2.210 536 E HA 0.536 4.886 4.350 -0.001 0.000 0.266 536 E C -1.372 175.597 176.600 0.616 0.000 0.883 536 E CA -0.351 56.181 56.400 0.221 0.000 0.761 536 E CB 1.780 31.405 29.700 -0.125 0.000 1.156 536 E HN 0.739 nan 8.360 nan 0.000 0.412 537 W N 1.813 123.391 121.300 0.463 0.000 3.127 537 W HA 0.664 5.324 4.660 -0.001 0.000 0.330 537 W C -1.253 175.465 176.519 0.332 0.000 1.187 537 W CA -1.126 56.485 57.345 0.444 0.000 1.198 537 W CB 1.259 30.888 29.460 0.282 0.000 1.408 537 W HN 0.325 nan 8.180 nan 0.000 0.529 538 R N 2.522 123.141 120.500 0.199 0.000 2.522 538 R HA 0.623 4.962 4.340 -0.001 0.000 0.283 538 R C -0.792 175.471 176.300 -0.061 0.000 1.074 538 R CA -0.726 55.246 56.100 -0.214 0.000 0.925 538 R CB 1.876 31.537 30.300 -1.065 0.000 1.205 538 R HN 0.930 nan 8.270 nan 0.000 0.436 539 A N 3.556 126.349 122.820 -0.044 0.000 2.548 539 A HA 0.178 4.498 4.320 -0.001 0.000 0.247 539 A C 0.208 177.568 177.584 -0.374 0.000 1.067 539 A CA -0.181 51.586 52.037 -0.450 0.000 0.757 539 A CB 0.313 19.047 19.000 -0.443 0.000 0.996 539 A HN 0.522 nan 8.150 nan 0.000 0.504 540 V N 3.214 122.901 119.914 -0.378 0.000 2.584 540 V HA 0.333 4.452 4.120 -0.001 0.000 0.303 540 V C 1.641 177.588 176.094 -0.245 0.000 1.035 540 V CA 2.022 64.153 62.300 -0.281 0.000 1.172 540 V CB -0.120 31.566 31.823 -0.228 0.000 0.896 540 V HN 1.865 nan 8.190 nan 0.000 0.486 541 G N 3.505 112.173 108.800 -0.219 0.000 2.307 541 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.210 541 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.210 541 G C 0.151 174.941 174.900 -0.183 0.000 1.005 541 G CA -0.097 44.898 45.100 -0.175 0.000 0.634 541 G HN 0.589 nan 8.290 nan 0.000 0.496 542 E N 0.436 120.495 120.200 -0.235 0.000 2.385 542 E HA 0.528 4.877 4.350 -0.001 0.000 0.254 542 E C 0.920 177.352 176.600 -0.280 0.000 1.228 542 E CA -0.118 56.142 56.400 -0.234 0.000 0.956 542 E CB 0.832 30.375 29.700 -0.262 0.000 1.116 542 E HN 0.508 nan 8.360 nan 0.000 0.507 543 E N -0.503 119.543 120.200 -0.256 0.000 2.354 543 E HA 0.110 4.460 4.350 -0.001 0.000 0.203 543 E C -0.037 176.400 176.600 -0.271 0.000 0.841 543 E CA 0.044 56.306 56.400 -0.230 0.000 1.046 543 E CB 0.788 30.418 29.700 -0.118 0.000 1.040 543 E HN 0.068 nan 8.360 nan 0.000 0.504 544 V N 2.757 122.522 119.914 -0.248 0.000 2.470 544 V HA -0.015 4.104 4.120 -0.001 0.000 0.276 544 V C -0.584 175.286 176.094 -0.373 0.000 1.040 544 V CA 0.149 62.321 62.300 -0.214 0.000 1.008 544 V CB -0.270 31.444 31.823 -0.181 0.000 0.990 544 V HN 0.162 nan 8.190 nan 0.000 0.477 545 W N 4.161 125.275 121.300 -0.310 0.000 2.316 545 W HA 0.439 5.099 4.660 -0.000 0.000 0.321 545 W C 0.678 176.877 176.519 -0.534 0.000 1.203 545 W CA -0.310 56.800 57.345 -0.390 0.000 1.214 545 W CB 0.291 29.602 29.460 -0.248 0.000 1.169 545 W HN 0.534 nan 8.180 nan 0.000 0.561 546 H N 0.773 119.596 119.070 -0.411 0.000 2.517 546 H HA 0.635 5.190 4.556 -0.001 0.000 0.346 546 H C 0.146 174.891 175.328 -0.972 0.000 1.222 546 H CA -0.263 55.310 56.048 -0.792 0.000 1.314 546 H CB 1.630 30.580 29.762 -1.353 0.000 1.609 546 H HN 0.393 nan 8.280 nan 0.000 0.571 547 S N 0.311 115.587 115.700 -0.706 0.000 2.611 547 S HA 0.586 5.056 4.470 -0.001 0.000 0.268 547 S C -1.220 173.328 174.600 -0.087 0.000 1.156 547 S CA -1.022 56.926 58.200 -0.419 0.000 0.817 547 S CB 3.125 66.143 63.200 -0.303 0.000 1.122 547 S HN 0.526 nan 8.310 nan 0.000 0.466 548 K N -0.321 120.082 120.400 0.006 0.000 2.572 548 K HA 0.553 4.873 4.320 -0.001 0.000 0.263 548 K C -2.483 173.933 176.600 -0.306 0.000 0.932 548 K CA -0.316 55.936 56.287 -0.057 0.000 0.838 548 K CB 0.935 33.489 32.500 0.089 0.000 1.366 548 K HN 0.760 nan 8.250 nan 0.000 0.425 549 W N 3.311 124.480 121.300 -0.218 0.000 2.381 549 W HA 0.486 5.146 4.660 -0.001 0.000 0.329 549 W C -0.509 175.776 176.519 -0.389 0.000 1.157 549 W CA -0.017 57.234 57.345 -0.156 0.000 1.240 549 W CB 0.963 30.383 29.460 -0.066 0.000 1.199 549 W HN 0.350 nan 8.180 nan 0.000 0.579 550 Y N 1.363 121.892 120.300 0.382 0.000 2.346 550 Y HA 0.137 4.687 4.550 -0.001 0.000 0.332 550 Y C -0.017 176.056 175.900 0.290 0.000 0.985 550 Y CA -1.423 56.849 58.100 0.287 0.000 1.112 550 Y CB 1.247 39.859 38.460 0.255 0.000 1.170 550 Y HN 0.337 nan 8.280 nan 0.000 0.447 551 D N 2.084 122.679 120.400 0.324 0.000 2.533 551 D HA 0.127 4.767 4.640 -0.001 0.000 0.236 551 D C 1.007 177.485 176.300 0.297 0.000 1.137 551 D CA 0.785 54.923 54.000 0.230 0.000 0.867 551 D CB 1.288 42.182 40.800 0.157 0.000 1.170 551 D HN 0.700 nan 8.370 nan 0.000 0.474 552 A N 4.685 127.643 122.820 0.230 0.000 1.898 552 A HA -0.175 4.145 4.320 -0.001 0.000 0.216 552 A C 2.017 179.764 177.584 0.272 0.000 1.181 552 A CA 1.535 53.755 52.037 0.304 0.000 0.620 552 A CB -0.455 18.578 19.000 0.055 0.000 0.819 552 A HN 0.716 nan 8.150 nan 0.000 0.442 553 K N -0.385 120.112 120.400 0.161 0.000 2.002 553 K HA -0.220 4.100 4.320 -0.001 0.000 0.209 553 K C 2.137 178.809 176.600 0.119 0.000 1.048 553 K CA 1.799 58.158 56.287 0.120 0.000 0.930 553 K CB -0.180 32.366 32.500 0.078 0.000 0.714 553 K HN 0.630 nan 8.250 nan 0.000 0.438 554 E N -0.173 120.105 120.200 0.129 0.000 2.051 554 E HA -0.217 4.132 4.350 -0.001 0.000 0.192 554 E C 1.775 178.449 176.600 0.122 0.000 0.991 554 E CA 1.201 57.670 56.400 0.115 0.000 0.799 554 E CB -0.153 29.624 29.700 0.128 0.000 0.748 554 E HN 0.409 nan 8.360 nan 0.000 0.449 555 A N 0.488 123.421 122.820 0.189 0.000 1.883 555 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 555 A C 2.371 179.992 177.584 0.061 0.000 1.186 555 A CA 1.999 54.137 52.037 0.170 0.000 0.624 555 A CB -0.694 18.507 19.000 0.335 0.000 0.822 555 A HN 0.322 nan 8.150 nan 0.000 0.444 556 S N -1.193 114.566 115.700 0.097 0.000 2.399 556 S HA -0.156 4.314 4.470 -0.001 0.000 0.231 556 S C 1.860 176.450 174.600 -0.018 0.000 1.022 556 S CA 1.839 60.050 58.200 0.019 0.000 0.983 556 S CB -0.246 63.003 63.200 0.081 0.000 0.803 556 S HN 0.533 nan 8.310 nan 0.000 0.480 557 M N 0.924 120.530 119.600 0.010 0.000 2.394 557 M HA 0.154 4.634 4.480 -0.001 0.000 0.266 557 M C 1.747 178.036 176.300 -0.019 0.000 1.098 557 M CA 1.033 56.331 55.300 -0.003 0.000 1.149 557 M CB -0.116 32.493 32.600 0.015 0.000 1.369 557 M HN -0.022 nan 8.290 nan 0.000 0.450 558 E N -0.435 119.756 120.200 -0.015 0.000 2.046 558 E HA 0.061 4.411 4.350 -0.001 0.000 0.190 558 E C 1.523 178.081 176.600 -0.070 0.000 0.982 558 E CA 1.379 57.763 56.400 -0.027 0.000 0.800 558 E CB -0.235 29.463 29.700 -0.003 0.000 0.756 558 E HN 0.574 nan 8.360 nan 0.000 0.449 559 G N 1.165 109.892 108.800 -0.122 0.000 2.194 559 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.236 559 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.236 559 G C 0.501 175.260 174.900 -0.235 0.000 0.987 559 G CA 0.463 45.443 45.100 -0.201 0.000 0.635 559 G HN 0.346 nan 8.290 nan 0.000 0.520 560 I N -2.990 117.493 120.570 -0.145 0.000 3.181 560 I HA 0.823 4.992 4.170 -0.001 0.000 0.311 560 I C -0.557 175.527 176.117 -0.054 0.000 1.287 560 I CA -1.523 59.723 61.300 -0.090 0.000 0.958 560 I CB 2.167 40.117 38.000 -0.083 0.000 1.294 560 I HN 0.575 nan 8.210 nan 0.000 0.467 561 V N -1.044 118.800 119.914 -0.117 0.000 2.638 561 V HA 0.690 4.810 4.120 -0.001 0.000 0.306 561 V C -0.468 175.412 176.094 -0.357 0.000 1.052 561 V CA -0.300 61.762 62.300 -0.396 0.000 0.885 561 V CB 1.277 32.613 31.823 -0.811 0.000 0.999 561 V HN 0.843 nan 8.190 nan 0.000 0.424 562 T N 6.463 120.858 114.554 -0.265 0.000 2.756 562 T HA 0.620 4.969 4.350 -0.001 0.000 0.290 562 T C 0.099 174.725 174.700 -0.123 0.000 0.985 562 T CA -0.186 61.821 62.100 -0.155 0.000 0.955 562 T CB 0.820 69.657 68.868 -0.051 0.000 0.930 562 T HN 0.898 nan 8.240 nan 0.000 0.451 563 I N 2.137 122.546 120.570 -0.268 0.000 2.428 563 I HA 0.747 4.916 4.170 -0.001 0.000 0.289 563 I C 0.188 176.067 176.117 -0.396 0.000 1.019 563 I CA -0.914 60.111 61.300 -0.458 0.000 1.351 563 I CB 0.713 38.202 38.000 -0.851 0.000 1.412 563 I HN 0.361 nan 8.210 nan 0.000 0.513 564 V N 1.727 121.434 119.914 -0.345 0.000 3.181 564 V HA 0.928 5.048 4.120 -0.001 0.000 0.314 564 V C 0.751 176.747 176.094 -0.163 0.000 1.173 564 V CA -0.216 61.970 62.300 -0.191 0.000 1.052 564 V CB 0.848 32.630 31.823 -0.068 0.000 1.123 564 V HN 1.324 nan 8.190 nan 0.000 0.454 565 G N 0.473 109.230 108.800 -0.071 0.000 2.198 565 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.257 565 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.257 565 G C -0.321 174.580 174.900 0.001 0.000 1.042 565 G CA 0.598 45.691 45.100 -0.011 0.000 0.791 565 G HN 0.968 nan 8.290 nan 0.000 0.502 566 L N -1.110 120.078 121.223 -0.058 0.000 2.416 566 L HA 0.601 4.941 4.340 -0.001 0.000 0.262 566 L C 0.866 177.812 176.870 0.128 0.000 1.093 566 L CA -0.845 53.976 54.840 -0.032 0.000 0.801 566 L CB 0.858 42.767 42.059 -0.250 0.000 1.191 566 L HN 0.018 nan 8.230 nan 0.000 0.459 567 K N 1.178 121.759 120.400 0.302 0.000 2.138 567 K HA 0.423 4.743 4.320 -0.001 0.000 0.263 567 K C -2.445 174.291 176.600 0.226 0.000 0.965 567 K CA -1.709 54.713 56.287 0.225 0.000 0.868 567 K CB 1.265 33.887 32.500 0.204 0.000 1.083 567 K HN 0.202 nan 8.250 nan 0.000 0.443 568 P HA -0.047 nan 4.420 nan 0.000 0.270 568 P C -0.920 176.442 177.300 0.102 0.000 1.223 568 P CA 0.044 63.216 63.100 0.120 0.000 0.785 568 P CB 0.343 32.090 31.700 0.078 0.000 0.923 569 E N -1.531 118.725 120.200 0.094 0.000 2.199 569 E HA -0.191 4.159 4.350 -0.001 0.000 0.208 569 E C -0.684 175.930 176.600 0.024 0.000 1.310 569 E CA 0.805 57.239 56.400 0.056 0.000 0.709 569 E CB -1.881 27.839 29.700 0.032 0.000 1.127 569 E HN 0.409 nan 8.360 nan 0.000 0.354 570 T N 0.305 114.883 114.554 0.040 0.000 2.893 570 T HA 0.322 4.672 4.350 -0.001 0.000 0.293 570 T C -0.088 174.486 174.700 -0.210 0.000 1.027 570 T CA -0.612 61.412 62.100 -0.126 0.000 0.988 570 T CB 1.966 70.712 68.868 -0.205 0.000 1.043 570 T HN -0.050 nan 8.240 nan 0.000 0.461 571 T N 3.240 117.587 114.554 -0.345 0.000 2.771 571 T HA 0.534 4.884 4.350 -0.001 0.000 0.291 571 T C -1.000 173.350 174.700 -0.583 0.000 0.954 571 T CA -0.151 61.745 62.100 -0.341 0.000 1.045 571 T CB 0.039 68.771 68.868 -0.226 0.000 0.917 571 T HN 0.386 nan 8.240 nan 0.000 0.484 572 Y N 0.634 120.578 120.300 -0.593 0.000 2.602 572 Y HA 0.651 5.201 4.550 -0.000 0.000 0.342 572 Y C 0.082 175.661 175.900 -0.534 0.000 1.029 572 Y CA -1.276 56.464 58.100 -0.600 0.000 1.080 572 Y CB 1.791 39.768 38.460 -0.805 0.000 1.284 572 Y HN 0.720 nan 8.280 nan 0.000 0.485 573 A N 1.356 124.166 122.820 -0.016 0.000 2.355 573 A HA 0.768 5.088 4.320 -0.001 0.000 0.317 573 A C -1.710 176.115 177.584 0.401 0.000 1.094 573 A CA -0.736 51.379 52.037 0.131 0.000 0.764 573 A CB 1.443 20.495 19.000 0.086 0.000 1.230 573 A HN 0.582 nan 8.150 nan 0.000 0.448 574 V N 3.443 123.629 119.914 0.453 0.000 2.876 574 V HA 0.943 5.062 4.120 -0.001 0.000 0.312 574 V C -0.845 175.434 176.094 0.308 0.000 1.085 574 V CA -0.701 61.892 62.300 0.488 0.000 0.945 574 V CB 2.033 34.145 31.823 0.483 0.000 1.017 574 V HN 1.203 nan 8.190 nan 0.000 0.428 575 R N 5.330 125.954 120.500 0.206 0.000 2.707 575 R HA 0.756 5.096 4.340 -0.001 0.000 0.272 575 R C -2.146 174.132 176.300 -0.036 0.000 1.011 575 R CA -0.996 55.126 56.100 0.036 0.000 0.893 575 R CB 1.874 32.133 30.300 -0.067 0.000 1.233 575 R HN 0.597 nan 8.270 nan 0.000 0.464 576 L N 0.973 122.141 121.223 -0.092 0.000 2.341 576 L HA 0.900 5.239 4.340 -0.001 0.000 0.267 576 L C -0.547 176.265 176.870 -0.097 0.000 1.009 576 L CA -1.185 53.571 54.840 -0.140 0.000 0.819 576 L CB 2.206 44.080 42.059 -0.308 0.000 1.323 576 L HN 0.948 nan 8.230 nan 0.000 0.425 577 A N 1.384 124.170 122.820 -0.056 0.000 2.435 577 A HA 0.911 5.231 4.320 -0.001 0.000 0.304 577 A C -0.986 176.675 177.584 0.130 0.000 1.064 577 A CA -0.521 51.517 52.037 0.002 0.000 0.727 577 A CB 1.856 20.819 19.000 -0.062 0.000 1.284 577 A HN 0.739 nan 8.150 nan 0.000 0.415 578 A N 0.937 123.836 122.820 0.132 0.000 2.317 578 A HA 0.689 5.008 4.320 -0.001 0.000 0.327 578 A C -0.786 176.817 177.584 0.031 0.000 1.178 578 A CA -0.402 51.674 52.037 0.065 0.000 0.817 578 A CB 0.713 19.785 19.000 0.120 0.000 1.189 578 A HN 1.638 nan 8.150 nan 0.000 0.489 579 L N 3.094 124.312 121.223 -0.009 0.000 2.325 579 L HA 0.735 5.075 4.340 -0.001 0.000 0.278 579 L C -0.407 176.431 176.870 -0.053 0.000 1.023 579 L CA -0.165 54.701 54.840 0.043 0.000 0.811 579 L CB 1.548 43.689 42.059 0.136 0.000 1.249 579 L HN 0.920 nan 8.230 nan 0.000 0.431 580 N N 2.113 120.792 118.700 -0.036 0.000 2.853 580 N HA 0.375 5.114 4.740 -0.001 0.000 0.258 580 N C 0.541 176.026 175.510 -0.043 0.000 1.444 580 N CA -0.252 52.771 53.050 -0.045 0.000 0.837 580 N CB 0.683 39.154 38.487 -0.027 0.000 1.489 580 N HN 0.561 nan 8.380 nan 0.000 0.529 581 G N 0.456 109.232 108.800 -0.040 0.000 2.469 581 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.219 581 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.219 581 G C 0.970 175.852 174.900 -0.029 0.000 1.150 581 G CA 0.811 45.888 45.100 -0.038 0.000 0.763 581 G HN 0.599 nan 8.290 nan 0.000 0.561 582 K N 0.724 121.112 120.400 -0.019 0.000 2.365 582 K HA 0.184 4.504 4.320 -0.001 0.000 0.199 582 K C 1.268 177.863 176.600 -0.009 0.000 1.045 582 K CA 0.830 57.110 56.287 -0.012 0.000 0.962 582 K CB -0.053 32.443 32.500 -0.006 0.000 0.759 582 K HN 0.536 nan 8.250 nan 0.000 0.469 583 G N 0.615 109.410 108.800 -0.009 0.000 2.359 583 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.303 583 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.303 583 G C -2.002 172.913 174.900 0.025 0.000 1.293 583 G CA -0.953 44.149 45.100 0.003 0.000 0.964 583 G HN 0.045 nan 8.290 nan 0.000 0.531 584 L N 2.030 123.284 121.223 0.053 0.000 2.313 584 L HA 0.643 4.983 4.340 -0.001 0.000 0.282 584 L C 1.351 178.250 176.870 0.048 0.000 1.092 584 L CA 0.992 55.884 54.840 0.086 0.000 0.831 584 L CB 0.457 42.597 42.059 0.136 0.000 1.159 584 L HN 1.301 nan 8.230 nan 0.000 0.442 585 G N 4.286 113.113 108.800 0.044 0.000 2.583 585 G HA2 0.158 4.118 3.960 -0.001 0.000 0.275 585 G HA3 0.158 4.118 3.960 -0.001 0.000 0.275 585 G C -0.529 174.379 174.900 0.013 0.000 1.342 585 G CA -0.427 44.690 45.100 0.029 0.000 1.030 585 G HN 0.794 nan 8.290 nan 0.000 0.520 586 E N -0.578 119.626 120.200 0.006 0.000 2.331 586 E HA 0.304 4.654 4.350 -0.001 0.000 0.272 586 E C 0.245 176.828 176.600 -0.029 0.000 1.036 586 E CA -0.576 55.815 56.400 -0.015 0.000 0.864 586 E CB 1.100 30.795 29.700 -0.009 0.000 1.035 586 E HN 0.447 nan 8.360 nan 0.000 0.408 587 I N 0.840 121.371 120.570 -0.066 0.000 2.938 587 I HA 0.051 4.220 4.170 -0.001 0.000 0.285 587 I C 0.840 176.919 176.117 -0.064 0.000 1.182 587 I CA -0.711 60.532 61.300 -0.095 0.000 1.388 587 I CB 0.454 38.348 38.000 -0.177 0.000 1.390 587 I HN 0.608 nan 8.210 nan 0.000 0.600 588 S N 3.320 118.984 115.700 -0.059 0.000 2.686 588 S HA 0.699 5.168 4.470 -0.001 0.000 0.270 588 S C 0.109 174.696 174.600 -0.023 0.000 1.194 588 S CA -0.640 57.544 58.200 -0.027 0.000 0.990 588 S CB 1.305 64.493 63.200 -0.020 0.000 1.029 588 S HN 0.928 nan 8.310 nan 0.000 0.560 589 A N 0.424 123.248 122.820 0.007 0.000 2.386 589 A HA 0.646 4.965 4.320 -0.001 0.000 0.248 589 A C 0.701 178.320 177.584 0.057 0.000 1.082 589 A CA -0.226 51.827 52.037 0.028 0.000 0.789 589 A CB -0.687 18.334 19.000 0.035 0.000 1.025 589 A HN 1.548 nan 8.150 nan 0.000 0.490 590 A N 1.163 124.041 122.820 0.097 0.000 2.462 590 A HA 0.498 4.818 4.320 -0.001 0.000 0.243 590 A C 0.546 178.216 177.584 0.142 0.000 1.076 590 A CA 0.338 52.474 52.037 0.165 0.000 0.773 590 A CB 0.033 19.174 19.000 0.234 0.000 1.010 590 A HN 0.997 nan 8.150 nan 0.000 0.493 591 S N 1.042 116.849 115.700 0.178 0.000 2.498 591 S HA 0.370 4.840 4.470 -0.001 0.000 0.317 591 S C -0.412 174.327 174.600 0.231 0.000 1.090 591 S CA -0.499 57.806 58.200 0.174 0.000 1.089 591 S CB 0.691 63.990 63.200 0.165 0.000 0.997 591 S HN 0.770 nan 8.310 nan 0.000 0.470 592 E N 2.709 123.012 120.200 0.170 0.000 2.242 592 E HA 0.668 5.017 4.350 -0.001 0.000 0.275 592 E C -1.009 175.720 176.600 0.216 0.000 1.002 592 E CA -0.552 55.918 56.400 0.117 0.000 0.841 592 E CB 0.898 30.621 29.700 0.040 0.000 1.109 592 E HN 0.549 nan 8.360 nan 0.000 0.394 593 F N 0.062 120.058 119.950 0.078 0.000 2.741 593 F HA 0.504 5.030 4.527 -0.000 0.000 0.311 593 F C -1.678 174.173 175.800 0.085 0.000 1.149 593 F CA -1.203 56.831 58.000 0.057 0.000 0.930 593 F CB 1.065 40.084 39.000 0.032 0.000 1.312 593 F HN 0.161 nan 8.300 nan 0.000 0.450 594 K N 1.993 122.573 120.400 0.299 0.000 2.413 594 K HA 0.473 4.793 4.320 -0.001 0.000 0.257 594 K C -0.707 176.069 176.600 0.294 0.000 0.946 594 K CA -0.574 55.828 56.287 0.192 0.000 0.823 594 K CB 1.768 34.316 32.500 0.079 0.000 1.109 594 K HN 0.970 nan 8.250 nan 0.000 0.427 595 T N 0.902 115.654 114.554 0.329 0.000 2.932 595 T HA 0.067 4.416 4.350 -0.001 0.000 0.312 595 T C 0.375 175.168 174.700 0.154 0.000 1.071 595 T CA -0.428 61.834 62.100 0.269 0.000 1.128 595 T CB 0.757 69.805 68.868 0.300 0.000 0.984 595 T HN 0.544 nan 8.240 nan 0.000 0.549 596 Q N 2.450 122.322 119.800 0.120 0.000 2.368 596 Q HA 0.305 4.645 4.340 -0.001 0.000 0.237 596 Q C -2.043 174.008 176.000 0.085 0.000 0.987 596 Q CA -1.838 54.020 55.803 0.092 0.000 0.896 596 Q CB 0.388 29.182 28.738 0.094 0.000 1.241 596 Q HN 0.572 nan 8.270 nan 0.000 0.485 597 P HA 0.095 nan 4.420 nan 0.000 0.276 597 P C -0.789 176.540 177.300 0.048 0.000 1.252 597 P CA -0.293 62.837 63.100 0.051 0.000 0.802 597 P CB 0.757 32.480 31.700 0.038 0.000 1.035 598 V N 2.185 122.121 119.914 0.038 0.000 2.461 598 V HA 0.296 4.415 4.120 -0.001 0.000 0.275 598 V C 0.937 177.043 176.094 0.020 0.000 1.047 598 V CA 0.028 62.345 62.300 0.028 0.000 0.955 598 V CB 0.365 32.200 31.823 0.020 0.000 0.988 598 V HN 0.579 nan 8.190 nan 0.000 0.471 599 R N 3.420 123.930 120.500 0.017 0.000 2.810 599 R HA 0.500 4.840 4.340 -0.001 0.000 0.245 599 R C 0.077 176.380 176.300 0.004 0.000 1.168 599 R CA -0.610 55.497 56.100 0.013 0.000 1.096 599 R CB 0.844 31.154 30.300 0.017 0.000 1.259 599 R HN 0.761 nan 8.270 nan 0.000 0.518 600 E N 0.957 121.159 120.200 0.004 0.000 2.371 600 E HA 0.237 4.586 4.350 -0.001 0.000 0.257 600 E C -2.099 174.498 176.600 -0.004 0.000 1.134 600 E CA -1.676 54.723 56.400 -0.001 0.000 0.919 600 E CB 0.559 30.262 29.700 0.005 0.000 1.025 600 E HN 0.429 nan 8.360 nan 0.000 0.438 601 P HA 0.072 nan 4.420 nan 0.000 0.274 601 P C -1.024 176.280 177.300 0.006 0.000 1.246 601 P CA -0.217 62.877 63.100 -0.011 0.000 0.795 601 P CB 0.781 32.465 31.700 -0.026 0.000 1.006 602 S N 0.027 115.732 115.700 0.010 0.000 2.610 602 S HA 0.555 5.024 4.470 -0.001 0.000 0.273 602 S C 0.094 174.712 174.600 0.029 0.000 1.274 602 S CA -0.511 57.697 58.200 0.014 0.000 1.023 602 S CB 0.638 63.843 63.200 0.008 0.000 0.962 602 S HN 0.564 nan 8.310 nan 0.000 0.523 603 A N 3.768 126.601 122.820 0.022 0.000 2.425 603 A HA 0.489 4.809 4.320 -0.001 0.000 0.242 603 A C -2.084 175.519 177.584 0.031 0.000 1.077 603 A CA -0.946 51.109 52.037 0.031 0.000 0.781 603 A CB -0.466 18.531 19.000 -0.005 0.000 1.020 603 A HN 0.551 nan 8.150 nan 0.000 0.494 604 P HA 0.338 nan 4.420 nan 0.000 0.281 604 P C -0.984 176.294 177.300 -0.037 0.000 1.264 604 P CA -0.564 62.542 63.100 0.010 0.000 0.824 604 P CB 0.981 32.675 31.700 -0.010 0.000 1.092 605 K N 0.918 121.288 120.400 -0.051 0.000 2.143 605 K HA 0.489 4.809 4.320 -0.001 0.000 0.272 605 K C -0.238 176.314 176.600 -0.080 0.000 1.001 605 K CA -0.626 55.629 56.287 -0.052 0.000 0.915 605 K CB 0.685 33.161 32.500 -0.039 0.000 1.047 605 K HN 0.417 nan 8.250 nan 0.000 0.458 606 L N 2.045 123.229 121.223 -0.064 0.000 2.325 606 L HA 0.462 4.801 4.340 -0.001 0.000 0.278 606 L C -0.175 176.622 176.870 -0.123 0.000 1.023 606 L CA -0.620 54.146 54.840 -0.123 0.000 0.811 606 L CB 1.547 43.548 42.059 -0.096 0.000 1.249 606 L HN 0.677 nan 8.230 nan 0.000 0.431 607 E N 1.295 121.343 120.200 -0.253 0.000 2.263 607 E HA 0.504 4.854 4.350 -0.001 0.000 0.268 607 E C -0.874 175.471 176.600 -0.425 0.000 0.884 607 E CA -0.627 55.649 56.400 -0.206 0.000 0.766 607 E CB 2.200 31.828 29.700 -0.121 0.000 1.196 607 E HN 0.727 nan 8.360 nan 0.000 0.416 608 G N 2.633 111.210 108.800 -0.372 0.000 2.448 608 G HA2 0.379 4.338 3.960 -0.001 0.000 0.285 608 G HA3 0.379 4.338 3.960 -0.001 0.000 0.285 608 G C -0.857 173.947 174.900 -0.160 0.000 1.176 608 G CA -0.167 44.686 45.100 -0.411 0.000 0.852 608 G HN 0.484 nan 8.290 nan 0.000 0.530 609 Q N -0.297 119.385 119.800 -0.197 0.000 2.435 609 Q HA 0.306 4.646 4.340 -0.001 0.000 0.282 609 Q C -0.207 175.705 176.000 -0.146 0.000 1.020 609 Q CA -0.871 54.847 55.803 -0.141 0.000 0.820 609 Q CB 2.258 30.894 28.738 -0.170 0.000 1.436 609 Q HN 0.629 nan 8.270 nan 0.000 0.395 610 R N -0.205 120.235 120.500 -0.101 0.000 2.863 610 R HA 0.329 4.669 4.340 -0.001 0.000 0.273 610 R C 0.326 176.547 176.300 -0.131 0.000 1.057 610 R CA 0.779 56.823 56.100 -0.094 0.000 1.191 610 R CB 0.267 30.534 30.300 -0.055 0.000 1.104 610 R HN 0.711 nan 8.270 nan 0.000 0.519 611 G N -0.583 108.144 108.800 -0.122 0.000 3.107 611 G HA2 0.104 4.063 3.960 -0.001 0.000 0.232 611 G HA3 0.104 4.063 3.960 -0.001 0.000 0.232 611 G C 0.336 175.182 174.900 -0.090 0.000 1.339 611 G CA -0.326 44.695 45.100 -0.132 0.000 1.033 611 G HN 0.742 nan 8.290 nan 0.000 0.567 612 E N -0.917 119.236 120.200 -0.079 0.000 2.077 612 E HA -0.033 4.317 4.350 -0.001 0.000 0.193 612 E C -0.322 176.268 176.600 -0.017 0.000 0.989 612 E CA 1.139 57.513 56.400 -0.043 0.000 0.800 612 E CB 0.013 29.693 29.700 -0.033 0.000 0.746 612 E HN 0.284 nan 8.360 nan 0.000 0.452 613 D N -0.928 119.453 120.400 -0.032 0.000 2.547 613 D HA 0.175 4.815 4.640 -0.001 0.000 0.231 613 D C 0.612 176.861 176.300 -0.085 0.000 1.099 613 D CA -0.216 53.786 54.000 0.003 0.000 0.901 613 D CB 1.555 42.390 40.800 0.058 0.000 1.478 613 D HN 0.158 nan 8.370 nan 0.000 0.471 614 G N 0.457 109.238 108.800 -0.033 0.000 2.516 614 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.221 614 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.221 614 G C 0.723 175.338 174.900 -0.474 0.000 1.107 614 G CA 0.664 45.694 45.100 -0.117 0.000 0.747 614 G HN 0.654 nan 8.290 nan 0.000 0.567 615 N N -1.202 116.989 118.700 -0.847 0.000 2.453 615 N HA 0.315 5.054 4.740 -0.001 0.000 0.270 615 N C -0.078 175.187 175.510 -0.408 0.000 1.195 615 N CA 0.077 52.590 53.050 -0.895 0.000 0.902 615 N CB 0.630 38.157 38.487 -1.601 0.000 1.186 615 N HN 0.185 nan 8.380 nan 0.000 0.510 616 S N -0.170 115.375 115.700 -0.259 0.000 2.565 616 S HA 0.554 5.024 4.470 -0.001 0.000 0.269 616 S C -1.344 173.140 174.600 -0.193 0.000 1.153 616 S CA -0.928 57.154 58.200 -0.196 0.000 0.835 616 S CB 1.745 64.840 63.200 -0.174 0.000 1.122 616 S HN 0.251 nan 8.310 nan 0.000 0.462 617 I N 0.747 121.154 120.570 -0.272 0.000 2.894 617 I HA 0.585 4.755 4.170 -0.001 0.000 0.302 617 I C -1.464 174.443 176.117 -0.350 0.000 1.188 617 I CA -0.758 60.325 61.300 -0.361 0.000 1.014 617 I CB 2.107 39.687 38.000 -0.701 0.000 1.242 617 I HN 0.896 nan 8.210 nan 0.000 0.430 618 K N 6.097 126.303 120.400 -0.323 0.000 2.293 618 K HA 0.535 4.855 4.320 -0.001 0.000 0.267 618 K C -1.708 174.675 176.600 -0.361 0.000 1.010 618 K CA -0.538 55.563 56.287 -0.309 0.000 0.875 618 K CB 1.487 33.805 32.500 -0.303 0.000 1.106 618 K HN 0.450 nan 8.250 nan 0.000 0.450 619 V N 5.113 124.822 119.914 -0.341 0.000 2.318 619 V HA 0.156 4.276 4.120 -0.001 0.000 0.271 619 V C -0.240 175.698 176.094 -0.259 0.000 1.030 619 V CA -0.814 61.236 62.300 -0.416 0.000 0.844 619 V CB 0.621 32.195 31.823 -0.415 0.000 1.015 619 V HN 0.812 nan 8.190 nan 0.000 0.460 620 N N 4.692 123.235 118.700 -0.261 0.000 2.514 620 N HA 0.496 5.235 4.740 -0.001 0.000 0.277 620 N C -0.839 174.562 175.510 -0.182 0.000 1.126 620 N CA -0.573 52.382 53.050 -0.159 0.000 0.978 620 N CB 1.144 39.543 38.487 -0.146 0.000 1.106 620 N HN 0.517 nan 8.380 nan 0.000 0.461 621 L N 3.100 124.223 121.223 -0.168 0.000 2.295 621 L HA 0.460 4.799 4.340 -0.001 0.000 0.285 621 L C -0.240 176.539 176.870 -0.152 0.000 1.035 621 L CA -0.553 54.157 54.840 -0.218 0.000 0.806 621 L CB 1.105 42.946 42.059 -0.363 0.000 1.214 621 L HN 0.435 nan 8.230 nan 0.000 0.426 622 I N 3.863 124.357 120.570 -0.125 0.000 2.337 622 I HA 0.211 4.380 4.170 -0.001 0.000 0.285 622 I C 0.159 176.239 176.117 -0.061 0.000 1.041 622 I CA -0.597 60.656 61.300 -0.078 0.000 1.199 622 I CB 0.814 38.778 38.000 -0.060 0.000 1.370 622 I HN 0.585 nan 8.210 nan 0.000 0.470 623 K N 5.875 126.250 120.400 -0.042 0.000 2.440 623 K HA 0.180 4.500 4.320 -0.001 0.000 0.270 623 K C -0.208 176.398 176.600 0.010 0.000 0.980 623 K CA 0.096 56.389 56.287 0.010 0.000 0.953 623 K CB 0.555 33.077 32.500 0.037 0.000 0.925 623 K HN 0.525 nan 8.250 nan 0.000 0.497 624 Q N 0.623 120.442 119.800 0.032 0.000 2.626 624 Q HA 0.080 4.420 4.340 -0.001 0.000 0.300 624 Q C -1.310 174.692 176.000 0.004 0.000 0.988 624 Q CA -1.049 54.760 55.803 0.010 0.000 0.761 624 Q CB 1.305 30.048 28.738 0.009 0.000 1.494 624 Q HN 0.598 nan 8.270 nan 0.000 0.439 625 D N 1.817 122.209 120.400 -0.013 0.000 2.752 625 D HA -0.120 4.520 4.640 -0.001 0.000 0.225 625 D C 0.083 176.371 176.300 -0.020 0.000 1.104 625 D CA 0.708 54.691 54.000 -0.028 0.000 0.832 625 D CB 0.485 41.272 40.800 -0.022 0.000 1.161 625 D HN 0.488 nan 8.370 nan 0.000 0.505 626 D N 2.342 122.719 120.400 -0.039 0.000 2.328 626 D HA 0.184 4.824 4.640 -0.001 0.000 0.221 626 D C 1.426 177.703 176.300 -0.039 0.000 1.072 626 D CA 0.284 54.258 54.000 -0.043 0.000 0.850 626 D CB -0.209 40.553 40.800 -0.064 0.000 0.922 626 D HN 0.555 nan 8.370 nan 0.000 0.516 627 G N -0.509 108.274 108.800 -0.029 0.000 2.143 627 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.249 627 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.249 627 G C 1.151 176.044 174.900 -0.011 0.000 0.981 627 G CA 0.239 45.330 45.100 -0.014 0.000 0.665 627 G HN 1.373 nan 8.290 nan 0.000 0.528 628 G N -2.031 106.751 108.800 -0.030 0.000 2.141 628 G HA2 0.159 4.119 3.960 -0.001 0.000 0.242 628 G HA3 0.159 4.119 3.960 -0.001 0.000 0.242 628 G C 0.259 175.145 174.900 -0.023 0.000 0.982 628 G CA 1.414 46.501 45.100 -0.022 0.000 0.662 628 G HN 2.224 nan 8.290 nan 0.000 0.527 629 S N -0.034 115.644 115.700 -0.038 0.000 2.536 629 S HA 0.710 5.180 4.470 -0.001 0.000 0.271 629 S C -2.908 171.653 174.600 -0.064 0.000 1.134 629 S CA -0.858 57.318 58.200 -0.041 0.000 0.897 629 S CB 2.012 65.194 63.200 -0.030 0.000 1.094 629 S HN 0.051 nan 8.310 nan 0.000 0.473 630 P HA 0.108 nan 4.420 nan 0.000 0.264 630 P C -0.670 176.553 177.300 -0.129 0.000 1.179 630 P CA 0.202 63.246 63.100 -0.093 0.000 0.763 630 P CB 0.131 31.780 31.700 -0.085 0.000 0.806 631 I N 3.801 124.273 120.570 -0.164 0.000 2.471 631 I HA 0.048 4.218 4.170 -0.001 0.000 0.286 631 I C 1.838 177.777 176.117 -0.297 0.000 1.079 631 I CA 0.188 61.339 61.300 -0.248 0.000 1.398 631 I CB 0.647 38.436 38.000 -0.351 0.000 1.403 631 I HN 0.386 nan 8.210 nan 0.000 0.530 632 R N 4.355 124.650 120.500 -0.342 0.000 2.066 632 R HA 0.125 4.465 4.340 -0.001 0.000 0.224 632 R C 0.068 175.857 176.300 -0.851 0.000 1.122 632 R CA 0.774 56.544 56.100 -0.549 0.000 0.974 632 R CB 0.174 30.176 30.300 -0.495 0.000 0.871 632 R HN 0.604 nan 8.270 nan 0.000 0.435 633 H N -2.542 116.407 119.070 -0.202 0.000 2.990 633 H HA 0.233 4.789 4.556 -0.001 0.000 0.336 633 H C -1.488 173.664 175.328 -0.294 0.000 1.306 633 H CA -0.733 55.208 56.048 -0.178 0.000 1.118 633 H CB 1.078 30.796 29.762 -0.073 0.000 1.856 633 H HN -0.083 nan 8.280 nan 0.000 0.538 634 Y N 1.312 121.689 120.300 0.128 0.000 2.388 634 Y HA 0.281 4.831 4.550 -0.000 0.000 0.328 634 Y C -0.011 175.925 175.900 0.059 0.000 0.963 634 Y CA -0.582 57.555 58.100 0.061 0.000 1.240 634 Y CB 0.878 39.352 38.460 0.023 0.000 1.118 634 Y HN 0.241 nan 8.280 nan 0.000 0.484 635 L N 5.083 126.422 121.223 0.195 0.000 2.278 635 L HA 0.473 4.813 4.340 -0.001 0.000 0.287 635 L C -0.427 176.520 176.870 0.128 0.000 1.072 635 L CA -0.648 54.261 54.840 0.114 0.000 0.819 635 L CB 0.329 42.424 42.059 0.059 0.000 1.176 635 L HN 0.231 nan 8.230 nan 0.000 0.435 636 V N 4.598 124.583 119.914 0.118 0.000 2.628 636 V HA 0.585 4.705 4.120 -0.001 0.000 0.306 636 V C -0.007 176.187 176.094 0.166 0.000 1.045 636 V CA -0.684 61.703 62.300 0.146 0.000 0.905 636 V CB 2.103 34.004 31.823 0.130 0.000 0.997 636 V HN 0.721 nan 8.190 nan 0.000 0.436 637 R N 3.013 123.646 120.500 0.222 0.000 2.548 637 R HA 0.564 4.903 4.340 -0.001 0.000 0.280 637 R C -1.704 174.927 176.300 0.552 0.000 1.061 637 R CA -0.647 55.593 56.100 0.233 0.000 0.915 637 R CB 2.579 32.750 30.300 -0.215 0.000 1.210 637 R HN 0.862 nan 8.270 nan 0.000 0.442 638 Y N -0.143 120.440 120.300 0.472 0.000 2.698 638 Y HA 0.796 5.345 4.550 -0.001 0.000 0.332 638 Y C -0.777 175.418 175.900 0.493 0.000 1.119 638 Y CA -1.295 57.138 58.100 0.556 0.000 1.109 638 Y CB 1.791 40.477 38.460 0.376 0.000 1.308 638 Y HN 0.697 nan 8.280 nan 0.000 0.499 639 R N 0.687 121.332 120.500 0.243 0.000 2.825 639 R HA 0.722 5.062 4.340 -0.001 0.000 0.274 639 R C -2.168 174.169 176.300 0.062 0.000 1.026 639 R CA -0.696 55.360 56.100 -0.074 0.000 0.867 639 R CB 0.644 30.637 30.300 -0.511 0.000 1.268 639 R HN 1.155 nan 8.270 nan 0.000 0.491 640 A N 2.587 125.290 122.820 -0.196 0.000 2.331 640 A HA 0.506 4.826 4.320 -0.001 0.000 0.283 640 A C 0.266 177.588 177.584 -0.438 0.000 1.142 640 A CA -0.817 50.823 52.037 -0.661 0.000 0.812 640 A CB 0.343 18.917 19.000 -0.711 0.000 1.074 640 A HN 0.572 nan 8.150 nan 0.000 0.497 641 L N 2.205 123.185 121.223 -0.405 0.000 2.514 641 L HA 0.098 4.438 4.340 -0.001 0.000 0.280 641 L C 1.292 177.996 176.870 -0.277 0.000 1.223 641 L CA 1.123 55.779 54.840 -0.306 0.000 0.864 641 L CB 0.284 42.203 42.059 -0.234 0.000 1.118 641 L HN 1.433 nan 8.230 nan 0.000 0.494 642 S N 0.628 116.176 115.700 -0.252 0.000 3.812 642 S HA -0.176 4.294 4.470 -0.001 0.000 0.341 642 S C -0.247 174.226 174.600 -0.211 0.000 1.057 642 S CA 0.762 58.840 58.200 -0.204 0.000 1.015 642 S CB -1.409 61.697 63.200 -0.158 0.000 0.893 642 S HN 0.919 nan 8.310 nan 0.000 0.476 643 S N -0.531 115.007 115.700 -0.269 0.000 2.643 643 S HA 0.572 5.041 4.470 -0.001 0.000 0.270 643 S C -1.063 173.349 174.600 -0.314 0.000 1.166 643 S CA -0.604 57.451 58.200 -0.242 0.000 0.815 643 S CB 1.560 64.625 63.200 -0.225 0.000 1.139 643 S HN 0.561 nan 8.310 nan 0.000 0.472 644 E N 0.421 120.480 120.200 -0.236 0.000 2.374 644 E HA 0.157 4.507 4.350 -0.001 0.000 0.260 644 E C -0.936 175.509 176.600 -0.258 0.000 1.101 644 E CA -0.191 56.074 56.400 -0.225 0.000 0.907 644 E CB 0.501 30.145 29.700 -0.093 0.000 1.014 644 E HN 0.506 nan 8.360 nan 0.000 0.427 645 W N 2.568 123.790 121.300 -0.130 0.000 2.251 645 W HA 0.009 4.669 4.660 -0.001 0.000 0.327 645 W C 0.880 177.294 176.519 -0.175 0.000 1.361 645 W CA -0.305 56.944 57.345 -0.160 0.000 1.234 645 W CB 0.438 29.813 29.460 -0.141 0.000 1.212 645 W HN 0.111 nan 8.180 nan 0.000 0.557 646 K N 3.769 124.170 120.400 0.001 0.000 2.187 646 K HA 0.154 4.473 4.320 -0.001 0.000 0.247 646 K C -1.998 174.613 176.600 0.017 0.000 1.019 646 K CA -1.384 54.818 56.287 -0.142 0.000 0.893 646 K CB -0.581 31.536 32.500 -0.638 0.000 1.025 646 K HN 0.112 nan 8.250 nan 0.000 0.500 647 P HA 0.043 nan 4.420 nan 0.000 0.269 647 P C -0.407 176.943 177.300 0.083 0.000 1.209 647 P CA -0.001 63.133 63.100 0.057 0.000 0.776 647 P CB 0.463 32.197 31.700 0.058 0.000 0.876 648 E N 2.028 122.255 120.200 0.046 0.000 2.360 648 E HA 0.170 4.520 4.350 -0.001 0.000 0.269 648 E C -0.544 176.092 176.600 0.061 0.000 1.022 648 E CA -0.243 56.183 56.400 0.043 0.000 0.887 648 E CB 0.281 29.972 29.700 -0.014 0.000 0.990 648 E HN 0.319 nan 8.360 nan 0.000 0.426 649 I N 4.230 124.853 120.570 0.088 0.000 2.392 649 I HA 0.315 4.485 4.170 -0.001 0.000 0.295 649 I C 0.117 176.262 176.117 0.046 0.000 0.985 649 I CA -0.635 60.709 61.300 0.074 0.000 1.221 649 I CB 1.505 39.565 38.000 0.099 0.000 1.366 649 I HN 0.379 nan 8.210 nan 0.000 0.467 650 R N 6.190 126.700 120.500 0.017 0.000 2.288 650 R HA 0.572 4.911 4.340 -0.001 0.000 0.326 650 R C -1.186 175.147 176.300 0.056 0.000 0.959 650 R CA -0.495 55.605 56.100 -0.000 0.000 0.834 650 R CB 1.112 31.337 30.300 -0.124 0.000 1.157 650 R HN 0.514 nan 8.270 nan 0.000 0.470 651 L N 5.659 126.954 121.223 0.120 0.000 2.307 651 L HA 0.516 4.856 4.340 -0.001 0.000 0.282 651 L C -1.849 175.126 176.870 0.175 0.000 1.051 651 L CA -2.143 52.778 54.840 0.135 0.000 0.804 651 L CB 1.496 43.648 42.059 0.155 0.000 1.197 651 L HN 0.364 nan 8.230 nan 0.000 0.431 652 P HA 0.051 nan 4.420 nan 0.000 0.274 652 P C 0.501 177.847 177.300 0.076 0.000 1.237 652 P CA -0.444 62.708 63.100 0.087 0.000 0.793 652 P CB 1.054 32.784 31.700 0.050 0.000 0.977 653 S N 0.718 116.405 115.700 -0.021 0.000 2.420 653 S HA -0.128 4.342 4.470 -0.001 0.000 0.237 653 S C 1.954 176.603 174.600 0.081 0.000 1.023 653 S CA 1.376 59.562 58.200 -0.023 0.000 0.991 653 S CB -1.671 61.461 63.200 -0.113 0.000 0.792 653 S HN 0.672 nan 8.310 nan 0.000 0.488 654 G N 0.761 109.585 108.800 0.039 0.000 3.026 654 G HA2 0.283 4.243 3.960 -0.001 0.000 0.208 654 G HA3 0.283 4.243 3.960 -0.001 0.000 0.208 654 G C 0.155 175.059 174.900 0.007 0.000 1.169 654 G CA -0.215 44.898 45.100 0.022 0.000 0.788 654 G HN 0.506 nan 8.290 nan 0.000 0.533 655 S N 0.636 116.355 115.700 0.032 0.000 2.565 655 S HA 0.247 4.717 4.470 -0.001 0.000 0.276 655 S C 0.222 174.755 174.600 -0.111 0.000 1.326 655 S CA -0.357 57.805 58.200 -0.063 0.000 1.045 655 S CB 1.574 64.756 63.200 -0.030 0.000 0.918 655 S HN 0.205 nan 8.310 nan 0.000 0.505 656 D N 0.199 120.470 120.400 -0.214 0.000 2.479 656 D HA 0.117 4.757 4.640 -0.001 0.000 0.216 656 D C 0.403 176.633 176.300 -0.117 0.000 1.110 656 D CA 0.368 54.282 54.000 -0.144 0.000 0.841 656 D CB 0.421 41.195 40.800 -0.043 0.000 1.040 656 D HN 0.814 nan 8.370 nan 0.000 0.505 657 H N -2.343 116.645 119.070 -0.138 0.000 2.967 657 H HA 0.480 5.036 4.556 -0.001 0.000 0.318 657 H C -1.625 173.614 175.328 -0.147 0.000 1.375 657 H CA -0.920 55.028 56.048 -0.165 0.000 1.132 657 H CB 1.546 31.215 29.762 -0.155 0.000 1.848 657 H HN -0.184 nan 8.280 nan 0.000 0.524 658 V N 2.125 122.045 119.914 0.010 0.000 2.531 658 V HA 0.540 4.660 4.120 -0.001 0.000 0.301 658 V C -1.057 175.011 176.094 -0.042 0.000 1.034 658 V CA -0.713 61.564 62.300 -0.038 0.000 0.865 658 V CB 1.474 33.246 31.823 -0.084 0.000 0.995 658 V HN 0.775 nan 8.190 nan 0.000 0.424 659 M N 7.369 126.951 119.600 -0.030 0.000 2.205 659 M HA 0.629 5.109 4.480 -0.001 0.000 0.344 659 M C -1.472 174.723 176.300 -0.175 0.000 1.085 659 M CA -0.123 55.119 55.300 -0.097 0.000 1.001 659 M CB 1.290 33.867 32.600 -0.038 0.000 1.626 659 M HN 0.621 nan 8.290 nan 0.000 0.442 660 L N 5.867 126.941 121.223 -0.247 0.000 2.316 660 L HA 0.548 4.887 4.340 -0.001 0.000 0.280 660 L C -0.367 176.358 176.870 -0.241 0.000 1.006 660 L CA -0.480 54.163 54.840 -0.328 0.000 0.836 660 L CB 1.062 42.844 42.059 -0.462 0.000 1.221 660 L HN 0.690 nan 8.230 nan 0.000 0.418 661 K N 0.970 121.264 120.400 -0.177 0.000 2.346 661 K HA 0.579 4.898 4.320 -0.001 0.000 0.238 661 K C 0.133 176.680 176.600 -0.088 0.000 1.039 661 K CA -0.957 55.253 56.287 -0.128 0.000 0.861 661 K CB 1.874 34.323 32.500 -0.084 0.000 1.278 661 K HN 0.371 nan 8.250 nan 0.000 0.460 662 S N 0.365 116.025 115.700 -0.068 0.000 3.711 662 S HA -0.143 4.327 4.470 -0.001 0.000 0.374 662 S C -0.299 174.294 174.600 -0.012 0.000 0.969 662 S CA 0.255 58.447 58.200 -0.014 0.000 1.198 662 S CB -1.616 61.602 63.200 0.030 0.000 0.903 662 S HN 0.369 nan 8.310 nan 0.000 0.493 663 L N 0.635 121.799 121.223 -0.098 0.000 2.400 663 L HA 0.520 4.859 4.340 -0.001 0.000 0.264 663 L C 0.714 177.576 176.870 -0.015 0.000 1.061 663 L CA -1.146 53.660 54.840 -0.056 0.000 0.799 663 L CB 0.443 42.366 42.059 -0.227 0.000 1.240 663 L HN 0.130 nan 8.230 nan 0.000 0.461 664 D N -0.391 120.119 120.400 0.183 0.000 2.362 664 D HA 0.107 4.747 4.640 -0.001 0.000 0.242 664 D C -0.739 175.612 176.300 0.084 0.000 1.132 664 D CA 0.042 54.147 54.000 0.175 0.000 0.907 664 D CB 0.766 41.679 40.800 0.188 0.000 1.195 664 D HN 0.167 nan 8.370 nan 0.000 0.429 665 W N 0.579 121.946 121.300 0.112 0.000 2.251 665 W HA 0.126 4.786 4.660 -0.001 0.000 0.329 665 W C 1.263 177.826 176.519 0.073 0.000 1.234 665 W CA -0.401 57.001 57.345 0.094 0.000 1.228 665 W CB -0.062 29.437 29.460 0.064 0.000 1.135 665 W HN 0.476 nan 8.180 nan 0.000 0.576 666 N N 0.484 119.342 118.700 0.265 0.000 2.740 666 N HA -0.198 4.542 4.740 -0.001 0.000 0.248 666 N C -1.279 174.279 175.510 0.081 0.000 1.062 666 N CA 1.008 54.154 53.050 0.160 0.000 0.704 666 N CB -1.067 37.514 38.487 0.157 0.000 0.968 666 N HN 0.545 nan 8.380 nan 0.000 0.547 667 A N 0.058 122.916 122.820 0.064 0.000 2.380 667 A HA 0.713 5.032 4.320 -0.001 0.000 0.315 667 A C -0.474 177.025 177.584 -0.142 0.000 1.101 667 A CA -0.683 51.317 52.037 -0.062 0.000 0.771 667 A CB 1.087 20.041 19.000 -0.076 0.000 1.287 667 A HN 0.383 nan 8.150 nan 0.000 0.436 668 E N 0.359 120.368 120.200 -0.318 0.000 2.175 668 E HA 0.543 4.893 4.350 -0.001 0.000 0.278 668 E C -1.677 174.576 176.600 -0.578 0.000 0.969 668 E CA -0.041 56.154 56.400 -0.341 0.000 0.796 668 E CB 1.467 31.026 29.700 -0.234 0.000 1.104 668 E HN 0.595 nan 8.360 nan 0.000 0.395 669 Y N 0.575 120.528 120.300 -0.578 0.000 2.634 669 Y HA 0.322 4.872 4.550 -0.001 0.000 0.340 669 Y C -0.211 175.478 175.900 -0.352 0.000 1.058 669 Y CA -0.991 56.799 58.100 -0.517 0.000 1.081 669 Y CB 2.036 40.069 38.460 -0.711 0.000 1.295 669 Y HN 0.462 nan 8.280 nan 0.000 0.487 670 E N -0.364 119.969 120.200 0.221 0.000 2.331 670 E HA 0.736 5.085 4.350 -0.001 0.000 0.275 670 E C -2.128 174.889 176.600 0.695 0.000 0.895 670 E CA -1.050 55.598 56.400 0.414 0.000 0.753 670 E CB 2.371 32.284 29.700 0.354 0.000 1.216 670 E HN 0.259 nan 8.360 nan 0.000 0.434 671 V N 2.016 122.374 119.914 0.740 0.000 2.628 671 V HA 0.430 4.550 4.120 -0.001 0.000 0.306 671 V C -1.308 175.181 176.094 0.659 0.000 1.045 671 V CA -0.795 61.936 62.300 0.717 0.000 0.905 671 V CB 1.064 33.200 31.823 0.521 0.000 0.997 671 V HN 0.627 nan 8.190 nan 0.000 0.436 672 Y N 2.066 122.576 120.300 0.351 0.000 2.350 672 Y HA 0.722 5.272 4.550 -0.001 0.000 0.338 672 Y C -0.233 175.760 175.900 0.155 0.000 0.961 672 Y CA -0.990 57.259 58.100 0.248 0.000 1.100 672 Y CB 2.319 40.823 38.460 0.074 0.000 1.179 672 Y HN 0.367 nan 8.280 nan 0.000 0.454 673 V N 4.579 124.622 119.914 0.215 0.000 2.525 673 V HA 0.576 4.695 4.120 -0.001 0.000 0.299 673 V C -0.817 175.364 176.094 0.145 0.000 1.034 673 V CA -0.879 61.511 62.300 0.149 0.000 0.863 673 V CB 1.860 33.721 31.823 0.063 0.000 0.999 673 V HN 0.483 nan 8.190 nan 0.000 0.423 674 V N 3.537 123.552 119.914 0.168 0.000 2.604 674 V HA 0.836 4.955 4.120 -0.001 0.000 0.305 674 V C 0.330 176.543 176.094 0.198 0.000 1.043 674 V CA -0.477 61.913 62.300 0.150 0.000 0.888 674 V CB 2.071 33.955 31.823 0.102 0.000 0.995 674 V HN 1.022 nan 8.190 nan 0.000 0.429 675 A N 3.923 126.840 122.820 0.161 0.000 2.306 675 A HA 0.814 5.134 4.320 -0.001 0.000 0.314 675 A C -0.329 177.231 177.584 -0.040 0.000 1.164 675 A CA -0.411 51.652 52.037 0.043 0.000 0.822 675 A CB 0.913 19.975 19.000 0.103 0.000 1.130 675 A HN 0.856 nan 8.150 nan 0.000 0.496 676 E N 1.563 121.686 120.200 -0.127 0.000 2.308 676 E HA 0.418 4.768 4.350 -0.001 0.000 0.275 676 E C -1.241 175.288 176.600 -0.118 0.000 0.890 676 E CA -0.687 55.670 56.400 -0.071 0.000 0.754 676 E CB 1.353 31.053 29.700 -0.001 0.000 1.207 676 E HN 0.861 nan 8.360 nan 0.000 0.426 677 N N 2.133 120.783 118.700 -0.082 0.000 3.091 677 N HA 0.126 4.865 4.740 -0.001 0.000 0.329 677 N C 0.584 176.061 175.510 -0.055 0.000 1.430 677 N CA -0.416 52.578 53.050 -0.092 0.000 0.755 677 N CB 0.297 38.733 38.487 -0.084 0.000 1.626 677 N HN 0.347 nan 8.380 nan 0.000 0.614 678 Q N -0.755 119.015 119.800 -0.050 0.000 2.170 678 Q HA -0.156 4.184 4.340 -0.001 0.000 0.203 678 Q C 1.333 177.325 176.000 -0.014 0.000 0.976 678 Q CA 1.582 57.368 55.803 -0.027 0.000 0.858 678 Q CB -0.410 28.314 28.738 -0.024 0.000 0.907 678 Q HN 0.683 nan 8.270 nan 0.000 0.433 679 Q N 0.141 119.932 119.800 -0.015 0.000 2.119 679 Q HA 0.041 4.380 4.340 -0.001 0.000 0.201 679 Q C 0.601 176.599 176.000 -0.003 0.000 0.972 679 Q CA 1.352 57.151 55.803 -0.006 0.000 0.847 679 Q CB 0.120 28.855 28.738 -0.005 0.000 0.903 679 Q HN 0.418 nan 8.270 nan 0.000 0.433 680 G N -1.534 107.262 108.800 -0.006 0.000 2.351 680 G HA2 0.136 4.095 3.960 -0.001 0.000 0.279 680 G HA3 0.136 4.095 3.960 -0.001 0.000 0.279 680 G C -1.552 173.348 174.900 -0.000 0.000 1.297 680 G CA -0.893 44.208 45.100 0.000 0.000 0.886 680 G HN -0.005 nan 8.290 nan 0.000 0.493 681 K N 0.215 120.620 120.400 0.008 0.000 2.118 681 K HA 0.664 4.984 4.320 -0.001 0.000 0.254 681 K C 0.520 177.131 176.600 0.019 0.000 0.961 681 K CA -0.250 56.046 56.287 0.014 0.000 0.876 681 K CB 1.792 34.305 32.500 0.021 0.000 1.077 681 K HN 0.757 nan 8.250 nan 0.000 0.440 682 S N 0.680 116.396 115.700 0.026 0.000 2.686 682 S HA 0.233 4.703 4.470 -0.001 0.000 0.270 682 S C -0.172 174.453 174.600 0.041 0.000 1.194 682 S CA -0.860 57.358 58.200 0.030 0.000 0.990 682 S CB 0.564 63.785 63.200 0.035 0.000 1.029 682 S HN 0.610 nan 8.310 nan 0.000 0.560 683 K N -0.023 120.399 120.400 0.036 0.000 2.202 683 K HA 0.610 4.930 4.320 -0.001 0.000 0.264 683 K C -0.020 176.608 176.600 0.047 0.000 1.010 683 K CA -0.639 55.676 56.287 0.047 0.000 0.940 683 K CB 0.537 33.056 32.500 0.032 0.000 0.983 683 K HN 0.688 nan 8.250 nan 0.000 0.475 684 A N 1.513 124.387 122.820 0.091 0.000 2.351 684 A HA 0.508 4.828 4.320 -0.001 0.000 0.257 684 A C -0.306 177.210 177.584 -0.114 0.000 1.087 684 A CA -0.363 51.732 52.037 0.097 0.000 0.798 684 A CB 0.395 19.567 19.000 0.286 0.000 1.033 684 A HN 0.890 nan 8.150 nan 0.000 0.488 685 A N 1.434 124.181 122.820 -0.122 0.000 2.324 685 A HA 0.692 5.012 4.320 -0.001 0.000 0.330 685 A C -0.325 177.123 177.584 -0.226 0.000 1.165 685 A CA -0.542 51.331 52.037 -0.274 0.000 0.813 685 A CB 0.370 19.306 19.000 -0.106 0.000 1.197 685 A HN 1.013 nan 8.150 nan 0.000 0.484 686 H N -0.465 118.509 119.070 -0.159 0.000 2.710 686 H HA 0.747 5.302 4.556 -0.001 0.000 0.361 686 H C -1.623 173.758 175.328 0.090 0.000 1.175 686 H CA -0.698 55.214 56.048 -0.227 0.000 1.206 686 H CB 2.219 31.745 29.762 -0.394 0.000 1.750 686 H HN 0.610 nan 8.280 nan 0.000 0.553 687 F N 1.334 121.366 119.950 0.137 0.000 2.722 687 F HA 0.346 4.872 4.527 -0.001 0.000 0.336 687 F C -1.952 174.024 175.800 0.294 0.000 1.216 687 F CA -0.598 57.504 58.000 0.171 0.000 1.065 687 F CB 1.007 40.086 39.000 0.132 0.000 1.325 687 F HN 0.307 nan 8.300 nan 0.000 0.524 688 V N 7.019 126.824 119.914 -0.180 0.000 2.630 688 V HA 0.711 4.830 4.120 -0.001 0.000 0.305 688 V C -0.520 175.510 176.094 -0.106 0.000 1.046 688 V CA -0.604 61.676 62.300 -0.034 0.000 0.934 688 V CB 1.643 33.436 31.823 -0.049 0.000 1.003 688 V HN 0.661 nan 8.190 nan 0.000 0.451 689 F N 1.672 121.571 119.950 -0.085 0.000 2.779 689 F HA 0.807 5.333 4.527 -0.001 0.000 0.316 689 F C -0.964 174.880 175.800 0.073 0.000 1.164 689 F CA -1.325 56.648 58.000 -0.046 0.000 0.924 689 F CB 1.890 40.922 39.000 0.053 0.000 1.348 689 F HN 0.421 nan 8.300 nan 0.000 0.467 690 R N 1.537 122.133 120.500 0.159 0.000 2.538 690 R HA 0.488 4.827 4.340 -0.001 0.000 0.292 690 R C -0.892 175.536 176.300 0.213 0.000 1.008 690 R CA -0.389 55.756 56.100 0.074 0.000 0.896 690 R CB 1.923 32.243 30.300 0.034 0.000 1.187 690 R HN 1.065 nan 8.270 nan 0.000 0.440 691 T N 1.135 115.805 114.554 0.193 0.000 2.802 691 T HA 0.445 4.795 4.350 -0.001 0.000 0.305 691 T C 0.698 175.470 174.700 0.120 0.000 1.053 691 T CA -0.474 61.714 62.100 0.146 0.000 1.058 691 T CB 1.182 70.081 68.868 0.051 0.000 0.988 691 T HN 0.625 nan 8.240 nan 0.000 0.539 692 A N 0.860 123.744 122.820 0.106 0.000 2.272 692 A HA 0.714 5.034 4.320 -0.001 0.000 0.275 692 A C 1.799 179.604 177.584 0.369 0.000 1.096 692 A CA -0.243 51.916 52.037 0.204 0.000 0.822 692 A CB -0.405 18.724 19.000 0.215 0.000 1.088 692 A HN 1.337 nan 8.150 nan 0.000 0.495 693 A N -0.024 122.982 122.820 0.310 0.000 1.855 693 A HA 0.450 4.770 4.320 -0.001 0.000 0.215 693 A C 1.182 178.951 177.584 0.309 0.000 1.191 693 A CA 2.327 54.532 52.037 0.279 0.000 0.613 693 A CB -0.586 18.496 19.000 0.137 0.000 0.829 693 A HN 2.553 nan 8.150 nan 0.000 0.442 694 A N 0.000 122.957 122.820 0.228 0.000 2.254 694 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 694 A CA 0.000 nan 52.037 nan 0.000 0.836 694 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 694 A HN 0.000 nan 8.150 nan 0.000 0.486