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 2pqf_1_D DATA FIRST_RESID 496 DATA SEQUENCE PGFQKITLSS SSEEYQKVWN LFNRTLPFYF VQKIERVQNL ALWEVYQWQK DATA SEQUENCE GQXQKQNGGK AVDERQLFHG TSAIFVDAIC QQNFDWRVCG VXXTSYGKGS DATA SEQUENCE YFARDAAYSH HYSKSDTQTH TXFLARVLVG EFVRGNASFV RPPAKEGWXX DATA SEQUENCE AFYDSCVNSV SDPSIFVIFE KHQVYPEYVI QYTTSS 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 496 P HA 0.000 nan 4.420 nan 0.000 0.216 496 P C 0.000 177.340 177.300 0.067 0.000 1.155 496 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 496 P CB 0.000 31.498 31.700 -0.337 0.000 0.726 497 G N 1.495 110.300 108.800 0.008 0.000 2.162 497 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.260 497 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.260 497 G C -0.065 174.955 174.900 0.200 0.000 0.976 497 G CA 0.620 45.778 45.100 0.097 0.000 0.655 497 G HN 0.858 nan 8.290 nan 0.000 0.533 498 F N -1.369 118.595 119.950 0.023 0.000 2.626 498 F HA 0.901 5.428 4.527 -0.000 0.000 0.311 498 F C -0.607 175.204 175.800 0.018 0.000 1.088 498 F CA -1.709 56.306 58.000 0.025 0.000 0.949 498 F CB 1.217 40.232 39.000 0.025 0.000 1.322 498 F HN 0.040 nan 8.300 nan 0.000 0.461 499 Q N 1.130 120.989 119.800 0.098 0.000 2.423 499 Q HA 0.522 4.862 4.340 -0.000 0.000 0.278 499 Q C -1.658 174.445 176.000 0.171 0.000 1.097 499 Q CA -0.983 54.823 55.803 0.004 0.000 0.809 499 Q CB 2.736 31.461 28.738 -0.021 0.000 1.391 499 Q HN 0.590 nan 8.270 nan 0.000 0.428 500 K N 1.653 122.132 120.400 0.133 0.000 2.339 500 K HA 0.514 4.834 4.320 -0.000 0.000 0.264 500 K C -0.867 175.783 176.600 0.082 0.000 0.986 500 K CA -0.582 55.787 56.287 0.137 0.000 0.866 500 K CB 1.175 33.772 32.500 0.162 0.000 1.103 500 K HN 0.431 nan 8.250 nan 0.000 0.441 501 I N 3.013 123.630 120.570 0.079 0.000 2.339 501 I HA 0.147 4.317 4.170 -0.000 0.000 0.290 501 I C 0.318 176.493 176.117 0.096 0.000 0.994 501 I CA -0.515 60.827 61.300 0.070 0.000 1.191 501 I CB 1.336 39.370 38.000 0.057 0.000 1.343 501 I HN 0.505 nan 8.210 nan 0.000 0.458 502 T N 7.471 122.077 114.554 0.085 0.000 2.814 502 T HA 0.450 4.800 4.350 -0.000 0.000 0.297 502 T C 0.446 175.216 174.700 0.116 0.000 0.956 502 T CA -0.234 61.928 62.100 0.105 0.000 1.123 502 T CB 0.527 69.442 68.868 0.079 0.000 0.902 502 T HN 0.257 nan 8.240 nan 0.000 0.528 503 L N 2.323 123.650 121.223 0.174 0.000 2.343 503 L HA 0.450 4.789 4.340 -0.000 0.000 0.275 503 L C 0.984 177.932 176.870 0.129 0.000 1.056 503 L CA -0.847 54.104 54.840 0.185 0.000 0.804 503 L CB 1.324 43.554 42.059 0.286 0.000 1.203 503 L HN 0.545 nan 8.230 nan 0.000 0.440 504 S N 0.227 115.944 115.700 0.029 0.000 2.549 504 S HA 0.021 4.490 4.470 -0.000 0.000 0.283 504 S C 1.239 175.632 174.600 -0.344 0.000 1.320 504 S CA -0.238 57.897 58.200 -0.108 0.000 1.058 504 S CB 0.884 64.037 63.200 -0.079 0.000 0.882 504 S HN 0.741 nan 8.310 nan 0.000 0.498 505 S N 3.045 118.343 115.700 -0.669 0.000 2.481 505 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 505 S C 1.643 175.834 174.600 -0.682 0.000 0.996 505 S CA 0.833 58.213 58.200 -1.368 0.000 0.942 505 S CB -0.535 62.037 63.200 -1.048 0.000 0.768 505 S HN 0.904 nan 8.310 nan 0.000 0.520 506 S N 0.565 116.050 115.700 -0.358 0.000 2.593 506 S HA 0.243 4.713 4.470 -0.000 0.000 0.217 506 S C 0.560 175.095 174.600 -0.109 0.000 0.966 506 S CA -0.452 57.629 58.200 -0.198 0.000 0.914 506 S CB -0.405 62.710 63.200 -0.140 0.000 0.776 506 S HN 0.301 nan 8.310 nan 0.000 0.523 507 S N 2.034 117.684 115.700 -0.083 0.000 2.572 507 S HA 0.135 4.604 4.470 -0.000 0.000 0.279 507 S C 1.061 175.695 174.600 0.057 0.000 1.341 507 S CA -0.397 57.813 58.200 0.016 0.000 1.043 507 S CB 1.141 64.389 63.200 0.081 0.000 0.887 507 S HN 0.623 nan 8.310 nan 0.000 0.516 508 E N 1.836 122.068 120.200 0.052 0.000 2.110 508 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 508 E C 1.841 178.492 176.600 0.085 0.000 0.988 508 E CA 1.111 57.548 56.400 0.063 0.000 0.804 508 E CB 0.005 29.734 29.700 0.048 0.000 0.745 508 E HN 0.806 nan 8.360 nan 0.000 0.458 509 E N -0.549 119.707 120.200 0.093 0.000 2.106 509 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 509 E C 1.891 178.522 176.600 0.051 0.000 0.984 509 E CA 0.989 57.442 56.400 0.087 0.000 0.806 509 E CB -0.228 29.549 29.700 0.127 0.000 0.750 509 E HN 0.412 nan 8.360 nan 0.000 0.458 510 Y N 1.292 121.578 120.300 -0.022 0.000 2.114 510 Y HA -0.242 4.308 4.550 -0.001 0.000 0.284 510 Y C 2.317 178.227 175.900 0.017 0.000 1.143 510 Y CA 2.159 60.242 58.100 -0.028 0.000 1.135 510 Y CB -0.029 38.423 38.460 -0.014 0.000 0.980 510 Y HN 0.065 nan 8.280 nan 0.000 0.499 511 Q N 0.211 120.207 119.800 0.325 0.000 2.124 511 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 511 Q C 2.159 178.287 176.000 0.214 0.000 0.977 511 Q CA 1.767 57.734 55.803 0.273 0.000 0.850 511 Q CB -0.132 28.695 28.738 0.150 0.000 0.901 511 Q HN 0.490 nan 8.270 nan 0.000 0.429 512 K N -0.028 120.438 120.400 0.109 0.000 2.057 512 K HA -0.132 4.187 4.320 -0.000 0.000 0.207 512 K C 2.083 178.694 176.600 0.019 0.000 1.049 512 K CA 1.393 57.719 56.287 0.065 0.000 0.931 512 K CB -0.069 32.450 32.500 0.031 0.000 0.714 512 K HN 0.047 nan 8.250 nan 0.000 0.440 513 V N 0.021 119.872 119.914 -0.105 0.000 2.343 513 V HA -0.237 3.882 4.120 -0.000 0.000 0.247 513 V C 1.906 177.992 176.094 -0.014 0.000 1.051 513 V CA 1.720 63.914 62.300 -0.176 0.000 1.036 513 V CB -0.530 30.985 31.823 -0.513 0.000 0.654 513 V HN 0.480 nan 8.190 nan 0.000 0.451 514 W N 1.489 122.668 121.300 -0.202 0.000 2.355 514 W HA -0.163 4.496 4.660 -0.001 0.000 0.309 514 W C 2.409 178.950 176.519 0.037 0.000 1.206 514 W CA 1.834 59.104 57.345 -0.124 0.000 1.284 514 W CB -0.292 29.092 29.460 -0.127 0.000 1.145 514 W HN 0.220 nan 8.180 nan 0.000 0.502 515 N N 0.555 119.435 118.700 0.300 0.000 2.061 515 N HA -0.226 4.513 4.740 -0.000 0.000 0.193 515 N C 1.842 177.345 175.510 -0.012 0.000 1.030 515 N CA 2.142 55.278 53.050 0.144 0.000 0.856 515 N CB -1.079 37.526 38.487 0.198 0.000 1.023 515 N HN 0.282 nan 8.380 nan 0.000 0.424 516 L N -0.550 120.711 121.223 0.064 0.000 2.046 516 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 516 L C 2.209 179.133 176.870 0.091 0.000 1.077 516 L CA 0.948 55.863 54.840 0.125 0.000 0.747 516 L CB -0.435 41.755 42.059 0.219 0.000 0.896 516 L HN 0.073 nan 8.230 nan 0.000 0.432 517 F N 1.106 120.992 119.950 -0.106 0.000 2.046 517 F HA -0.301 4.226 4.527 -0.000 0.000 0.297 517 F C 2.497 177.934 175.800 -0.604 0.000 1.123 517 F CA 2.052 59.796 58.000 -0.426 0.000 1.199 517 F CB -0.468 38.266 39.000 -0.443 0.000 0.972 517 F HN 0.115 nan 8.300 nan 0.000 0.474 518 N N 0.489 118.863 118.700 -0.544 0.000 2.443 518 N HA -0.194 4.546 4.740 -0.000 0.000 0.184 518 N C 1.913 177.096 175.510 -0.545 0.000 1.037 518 N CA 0.600 53.208 53.050 -0.736 0.000 0.896 518 N CB -0.147 37.633 38.487 -1.177 0.000 0.959 518 N HN 0.408 nan 8.380 nan 0.000 0.442 519 R N -0.584 119.679 120.500 -0.396 0.000 2.105 519 R HA -0.084 4.256 4.340 -0.000 0.000 0.239 519 R C 1.647 177.746 176.300 -0.335 0.000 1.135 519 R CA 1.937 57.870 56.100 -0.277 0.000 0.967 519 R CB -0.044 30.158 30.300 -0.163 0.000 0.861 519 R HN 0.398 nan 8.270 nan 0.000 0.442 520 T N -3.998 110.265 114.554 -0.485 0.000 3.058 520 T HA 0.271 4.621 4.350 -0.000 0.000 0.278 520 T C 0.721 174.953 174.700 -0.779 0.000 0.974 520 T CA -0.278 61.528 62.100 -0.490 0.000 0.893 520 T CB 0.499 69.148 68.868 -0.364 0.000 1.138 520 T HN -0.010 nan 8.240 nan 0.000 0.529 521 L N 2.227 122.783 121.223 -1.111 0.000 2.913 521 L HA 0.373 4.712 4.340 -0.000 0.000 0.283 521 L C -1.989 174.037 176.870 -1.407 0.000 1.336 521 L CA -1.667 52.236 54.840 -1.563 0.000 0.815 521 L CB 1.560 42.627 42.059 -1.654 0.000 1.188 521 L HN -0.021 nan 8.230 nan 0.000 0.551 522 P HA -0.083 nan 4.420 nan 0.000 0.242 522 P C 0.773 177.705 177.300 -0.614 0.000 1.197 522 P CA 0.725 63.378 63.100 -0.745 0.000 0.765 522 P CB -0.069 31.350 31.700 -0.468 0.000 0.936 523 F N -3.975 115.741 119.950 -0.390 0.000 2.678 523 F HA 0.380 4.907 4.527 -0.000 0.000 0.305 523 F C 0.561 176.296 175.800 -0.107 0.000 1.090 523 F CA -1.536 56.300 58.000 -0.274 0.000 1.272 523 F CB -0.977 37.892 39.000 -0.219 0.000 1.060 523 F HN -0.290 nan 8.300 nan 0.000 0.576 524 Y N 0.460 120.651 120.300 -0.183 0.000 2.519 524 Y HA 0.592 5.141 4.550 -0.000 0.000 0.324 524 Y C -0.770 175.068 175.900 -0.103 0.000 1.214 524 Y CA -2.757 55.382 58.100 0.064 0.000 1.260 524 Y CB 0.548 39.139 38.460 0.219 0.000 1.311 524 Y HN -0.182 nan 8.280 nan 0.000 0.505 525 F N 0.067 120.278 119.950 0.434 0.000 2.460 525 F HA 0.451 4.977 4.527 -0.000 0.000 0.341 525 F C -0.416 175.553 175.800 0.282 0.000 1.130 525 F CA -1.067 57.128 58.000 0.324 0.000 0.962 525 F CB 1.292 40.440 39.000 0.246 0.000 1.171 525 F HN -0.065 nan 8.300 nan 0.000 0.436 526 V N 4.723 124.852 119.914 0.360 0.000 2.470 526 V HA 0.053 4.172 4.120 -0.000 0.000 0.276 526 V C 0.556 176.816 176.094 0.276 0.000 1.040 526 V CA 0.249 62.661 62.300 0.187 0.000 1.008 526 V CB 1.099 32.957 31.823 0.059 0.000 0.990 526 V HN 0.880 nan 8.190 nan 0.000 0.477 527 Q N 3.333 123.258 119.800 0.210 0.000 2.349 527 Q HA 0.204 4.543 4.340 -0.000 0.000 0.209 527 Q C 0.632 176.732 176.000 0.168 0.000 0.920 527 Q CA 0.477 56.387 55.803 0.178 0.000 0.901 527 Q CB 0.795 29.610 28.738 0.128 0.000 1.021 527 Q HN 0.691 nan 8.270 nan 0.000 0.519 528 K N 0.368 120.859 120.400 0.151 0.000 2.562 528 K HA 0.466 4.785 4.320 -0.000 0.000 0.267 528 K C -1.952 174.708 176.600 0.100 0.000 0.938 528 K CA -0.383 55.997 56.287 0.156 0.000 0.840 528 K CB 1.725 34.290 32.500 0.108 0.000 1.390 528 K HN -0.060 nan 8.250 nan 0.000 0.428 529 I N 2.910 123.556 120.570 0.127 0.000 2.468 529 I HA 0.295 4.464 4.170 -0.000 0.000 0.285 529 I C -0.976 175.228 176.117 0.145 0.000 1.039 529 I CA -0.663 60.660 61.300 0.039 0.000 1.074 529 I CB 2.130 39.992 38.000 -0.230 0.000 1.228 529 I HN 0.586 nan 8.210 nan 0.000 0.436 530 E N 5.198 125.487 120.200 0.148 0.000 2.183 530 E HA 0.400 4.750 4.350 -0.000 0.000 0.271 530 E C -0.631 176.104 176.600 0.224 0.000 0.919 530 E CA -0.952 55.543 56.400 0.159 0.000 0.781 530 E CB 2.616 32.374 29.700 0.097 0.000 1.140 530 E HN 0.375 nan 8.360 nan 0.000 0.402 531 R N 2.922 123.541 120.500 0.199 0.000 2.267 531 R HA 0.202 4.542 4.340 -0.000 0.000 0.319 531 R C -0.890 175.397 176.300 -0.021 0.000 1.067 531 R CA -0.303 55.827 56.100 0.050 0.000 0.936 531 R CB 0.588 30.934 30.300 0.077 0.000 1.006 531 R HN 0.289 nan 8.270 nan 0.000 0.452 532 V N 5.742 125.589 119.914 -0.111 0.000 2.461 532 V HA 0.122 4.242 4.120 -0.000 0.000 0.275 532 V C 0.062 176.172 176.094 0.027 0.000 1.047 532 V CA -0.116 62.172 62.300 -0.020 0.000 0.955 532 V CB 1.384 33.155 31.823 -0.086 0.000 0.988 532 V HN 0.761 nan 8.190 nan 0.000 0.471 533 Q N 4.100 123.960 119.800 0.101 0.000 2.508 533 Q HA 0.365 4.705 4.340 -0.000 0.000 0.247 533 Q C -0.635 175.478 176.000 0.188 0.000 1.047 533 Q CA -0.331 55.533 55.803 0.102 0.000 0.783 533 Q CB 1.248 30.003 28.738 0.028 0.000 1.172 533 Q HN 0.642 nan 8.270 nan 0.000 0.515 534 N N 3.111 121.974 118.700 0.272 0.000 2.483 534 N HA 0.162 4.902 4.740 -0.000 0.000 0.267 534 N C -0.117 175.559 175.510 0.276 0.000 0.998 534 N CA -0.208 53.005 53.050 0.272 0.000 0.918 534 N CB 1.576 40.205 38.487 0.237 0.000 1.215 534 N HN 0.488 nan 8.380 nan 0.000 0.500 535 L N 4.039 125.371 121.223 0.181 0.000 2.056 535 L HA 0.070 4.410 4.340 -0.000 0.000 0.207 535 L C 2.201 179.185 176.870 0.191 0.000 1.078 535 L CA 1.713 56.655 54.840 0.170 0.000 0.749 535 L CB -0.324 41.797 42.059 0.104 0.000 0.901 535 L HN 0.732 nan 8.230 nan 0.000 0.433 536 A N -0.849 122.060 122.820 0.149 0.000 1.933 536 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 536 A C 2.217 179.877 177.584 0.126 0.000 1.175 536 A CA 1.705 53.806 52.037 0.107 0.000 0.628 536 A CB -0.744 18.302 19.000 0.077 0.000 0.814 536 A HN 0.432 nan 8.150 nan 0.000 0.444 537 L N -1.959 119.388 121.223 0.206 0.000 2.156 537 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 537 L C 2.587 179.642 176.870 0.310 0.000 1.095 537 L CA 0.950 55.947 54.840 0.261 0.000 0.770 537 L CB -0.466 41.774 42.059 0.303 0.000 0.914 537 L HN 0.777 nan 8.230 nan 0.000 0.439 538 W N 1.772 123.094 121.300 0.036 0.000 2.379 538 W HA -0.186 4.473 4.660 -0.000 0.000 0.307 538 W C 2.067 178.571 176.519 -0.025 0.000 1.200 538 W CA 1.638 58.839 57.345 -0.240 0.000 1.297 538 W CB 0.057 29.306 29.460 -0.352 0.000 1.140 538 W HN 0.211 nan 8.180 nan 0.000 0.507 539 E N 0.024 120.272 120.200 0.080 0.000 2.051 539 E HA -0.226 4.123 4.350 -0.000 0.000 0.192 539 E C 2.032 178.624 176.600 -0.013 0.000 0.991 539 E CA 1.473 57.879 56.400 0.010 0.000 0.799 539 E CB -0.633 29.104 29.700 0.062 0.000 0.748 539 E HN 0.050 nan 8.360 nan 0.000 0.449 540 V N 0.470 120.360 119.914 -0.041 0.000 2.759 540 V HA -0.222 3.898 4.120 -0.000 0.000 0.256 540 V C 1.821 177.913 176.094 -0.002 0.000 1.080 540 V CA 1.454 63.676 62.300 -0.129 0.000 1.101 540 V CB -0.336 31.218 31.823 -0.449 0.000 0.698 540 V HN 0.324 nan 8.190 nan 0.000 0.477 541 Y N 0.233 120.462 120.300 -0.118 0.000 2.153 541 Y HA -0.176 4.374 4.550 -0.000 0.000 0.289 541 Y C 2.635 178.400 175.900 -0.225 0.000 1.127 541 Y CA 1.981 60.003 58.100 -0.130 0.000 1.131 541 Y CB -0.074 38.281 38.460 -0.175 0.000 0.995 541 Y HN 0.214 nan 8.280 nan 0.000 0.505 542 Q N -0.639 119.015 119.800 -0.243 0.000 2.124 542 Q HA -0.264 4.076 4.340 -0.000 0.000 0.202 542 Q C 2.031 177.917 176.000 -0.190 0.000 0.977 542 Q CA 1.859 57.462 55.803 -0.334 0.000 0.850 542 Q CB -1.061 27.421 28.738 -0.427 0.000 0.901 542 Q HN 0.743 nan 8.270 nan 0.000 0.429 543 W N 1.976 123.140 121.300 -0.227 0.000 2.318 543 W HA -0.287 4.373 4.660 -0.000 0.000 0.313 543 W C 2.466 178.888 176.519 -0.163 0.000 1.221 543 W CA 2.346 59.593 57.345 -0.163 0.000 1.266 543 W CB -0.197 29.181 29.460 -0.136 0.000 1.150 543 W HN 0.207 nan 8.180 nan 0.000 0.496 544 Q N 0.948 120.734 119.800 -0.024 0.000 2.119 544 Q HA -0.208 4.132 4.340 -0.000 0.000 0.201 544 Q C 2.218 178.030 176.000 -0.313 0.000 0.972 544 Q CA 2.326 58.050 55.803 -0.132 0.000 0.847 544 Q CB -0.555 28.195 28.738 0.021 0.000 0.903 544 Q HN 0.336 nan 8.270 nan 0.000 0.433 545 K N -0.943 119.222 120.400 -0.391 0.000 2.026 545 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 545 K C 1.923 178.338 176.600 -0.309 0.000 1.048 545 K CA 1.455 57.518 56.287 -0.373 0.000 0.929 545 K CB -0.665 31.579 32.500 -0.426 0.000 0.713 545 K HN 0.364 nan 8.250 nan 0.000 0.439 546 G N 1.427 110.020 108.800 -0.346 0.000 2.446 546 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 546 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 546 G C 0.743 175.410 174.900 -0.389 0.000 1.168 546 G CA 0.383 45.277 45.100 -0.343 0.000 0.771 546 G HN 0.304 nan 8.290 nan 0.000 0.551 550 K N 0.955 121.282 120.400 -0.121 0.000 2.360 550 K HA -0.118 4.202 4.320 -0.000 0.000 0.201 550 K C 0.871 177.433 176.600 -0.064 0.000 1.046 550 K CA 1.209 57.439 56.287 -0.094 0.000 0.945 550 K CB 0.097 32.527 32.500 -0.116 0.000 0.750 550 K HN 0.226 nan 8.250 nan 0.000 0.464 551 Q N -0.470 119.292 119.800 -0.063 0.000 2.179 551 Q HA 0.090 4.430 4.340 -0.000 0.000 0.213 551 Q C 0.502 176.495 176.000 -0.010 0.000 0.833 551 Q CA -0.163 55.623 55.803 -0.029 0.000 0.990 551 Q CB 0.627 29.341 28.738 -0.040 0.000 1.132 551 Q HN 0.065 nan 8.270 nan 0.000 0.493 552 N N 0.010 118.696 118.700 -0.023 0.000 2.236 552 N HA 0.084 4.824 4.740 -0.000 0.000 0.196 552 N C 0.426 175.945 175.510 0.014 0.000 1.114 552 N CA 0.667 53.709 53.050 -0.014 0.000 0.859 552 N CB 0.776 39.239 38.487 -0.040 0.000 0.982 552 N HN 0.312 nan 8.380 nan 0.000 0.493 553 G N -0.057 108.753 108.800 0.017 0.000 2.246 553 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.273 553 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.273 553 G C 0.952 175.851 174.900 -0.002 0.000 1.055 553 G CA 0.520 45.629 45.100 0.015 0.000 0.851 553 G HN 0.856 nan 8.290 nan 0.000 0.500 554 G N -1.275 107.517 108.800 -0.013 0.000 2.212 554 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.266 554 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.266 554 G C 0.498 175.389 174.900 -0.016 0.000 0.978 554 G CA 1.354 46.444 45.100 -0.017 0.000 0.632 554 G HN 1.176 nan 8.290 nan 0.000 0.537 555 K N 1.216 121.608 120.400 -0.013 0.000 2.326 555 K HA 0.607 4.927 4.320 -0.000 0.000 0.275 555 K C 1.100 177.686 176.600 -0.023 0.000 1.018 555 K CA 0.246 56.524 56.287 -0.015 0.000 0.962 555 K CB 0.530 33.022 32.500 -0.012 0.000 0.953 555 K HN 0.652 nan 8.250 nan 0.000 0.475 556 A N 2.753 125.561 122.820 -0.020 0.000 2.531 556 A HA 0.105 4.424 4.320 -0.000 0.000 0.236 556 A C -0.316 177.250 177.584 -0.030 0.000 1.062 556 A CA -0.421 51.602 52.037 -0.024 0.000 0.760 556 A CB 0.256 19.248 19.000 -0.013 0.000 0.995 556 A HN 0.513 nan 8.150 nan 0.000 0.501 557 V N 3.596 123.484 119.914 -0.044 0.000 2.470 557 V HA 0.032 4.152 4.120 -0.000 0.000 0.276 557 V C 0.579 176.657 176.094 -0.027 0.000 1.040 557 V CA -0.309 61.962 62.300 -0.049 0.000 1.008 557 V CB 0.666 32.438 31.823 -0.086 0.000 0.990 557 V HN 0.910 nan 8.190 nan 0.000 0.477 558 D N 4.806 125.204 120.400 -0.003 0.000 2.451 558 D HA 0.024 4.664 4.640 -0.000 0.000 0.254 558 D C 0.040 176.344 176.300 0.008 0.000 1.204 558 D CA 0.548 54.566 54.000 0.031 0.000 0.896 558 D CB 0.408 41.265 40.800 0.095 0.000 1.136 558 D HN 0.783 nan 8.370 nan 0.000 0.499 559 E N 3.754 123.949 120.200 -0.008 0.000 2.246 559 E HA 0.426 4.776 4.350 -0.000 0.000 0.266 559 E C -0.755 175.820 176.600 -0.041 0.000 0.880 559 E CA -0.821 55.566 56.400 -0.022 0.000 0.762 559 E CB 1.079 30.782 29.700 0.005 0.000 1.180 559 E HN 0.357 nan 8.360 nan 0.000 0.416 560 R N 2.956 123.391 120.500 -0.108 0.000 2.837 560 R HA 0.329 4.669 4.340 -0.000 0.000 0.271 560 R C -0.831 175.376 176.300 -0.155 0.000 0.993 560 R CA -0.991 55.017 56.100 -0.154 0.000 0.931 560 R CB 1.935 32.053 30.300 -0.302 0.000 1.206 560 R HN 0.515 nan 8.270 nan 0.000 0.474 561 Q N 2.150 121.874 119.800 -0.127 0.000 2.390 561 Q HA 0.406 4.746 4.340 -0.000 0.000 0.249 561 Q C -0.886 174.969 176.000 -0.241 0.000 0.996 561 Q CA -0.155 55.563 55.803 -0.142 0.000 0.899 561 Q CB 1.071 29.762 28.738 -0.079 0.000 1.216 561 Q HN 0.293 nan 8.270 nan 0.000 0.465 562 L N 2.232 123.292 121.223 -0.272 0.000 2.370 562 L HA 0.561 4.901 4.340 -0.000 0.000 0.266 562 L C -0.690 176.094 176.870 -0.143 0.000 1.002 562 L CA -0.976 53.743 54.840 -0.203 0.000 0.818 562 L CB 1.330 43.283 42.059 -0.176 0.000 1.325 562 L HN 0.446 nan 8.230 nan 0.000 0.418 563 F N 0.215 120.308 119.950 0.237 0.000 2.384 563 F HA 0.309 4.835 4.527 -0.001 0.000 0.338 563 F C 0.205 176.227 175.800 0.370 0.000 1.103 563 F CA -0.119 58.061 58.000 0.300 0.000 1.157 563 F CB 0.652 39.780 39.000 0.214 0.000 1.167 563 F HN 0.378 nan 8.300 nan 0.000 0.529 564 H N 1.228 120.570 119.070 0.455 0.000 2.970 564 H HA 0.466 5.022 4.556 -0.000 0.000 0.315 564 H C -0.075 175.510 175.328 0.427 0.000 0.992 564 H CA -0.584 55.608 56.048 0.239 0.000 1.363 564 H CB 0.832 30.508 29.762 -0.144 0.000 1.532 564 H HN 0.742 nan 8.280 nan 0.000 0.514 565 G N 3.385 112.264 108.800 0.132 0.000 2.358 565 G HA2 0.396 4.356 3.960 -0.000 0.000 0.273 565 G HA3 0.396 4.356 3.960 -0.000 0.000 0.273 565 G C -0.319 174.675 174.900 0.155 0.000 1.215 565 G CA -0.036 45.225 45.100 0.267 0.000 0.910 565 G HN 0.583 nan 8.290 nan 0.000 0.467 566 T N 0.716 115.496 114.554 0.377 0.000 2.864 566 T HA 0.592 4.942 4.350 -0.000 0.000 0.289 566 T C 0.527 175.464 174.700 0.395 0.000 1.082 566 T CA -0.449 61.887 62.100 0.394 0.000 1.009 566 T CB 1.275 70.473 68.868 0.551 0.000 1.234 566 T HN 0.433 nan 8.240 nan 0.000 0.526 567 S N 1.037 117.012 115.700 0.457 0.000 2.585 567 S HA 0.421 4.891 4.470 -0.000 0.000 0.273 567 S C 1.558 176.314 174.600 0.260 0.000 1.339 567 S CA -0.095 58.283 58.200 0.296 0.000 1.028 567 S CB 0.996 64.310 63.200 0.191 0.000 0.906 567 S HN 0.826 nan 8.310 nan 0.000 0.528 568 A N 2.146 125.030 122.820 0.106 0.000 1.933 568 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 568 A C 1.870 179.477 177.584 0.037 0.000 1.175 568 A CA 1.691 53.773 52.037 0.075 0.000 0.628 568 A CB -1.015 17.989 19.000 0.008 0.000 0.814 568 A HN 0.901 nan 8.150 nan 0.000 0.444 569 I N -4.821 115.694 120.570 -0.093 0.000 2.700 569 I HA -0.100 4.069 4.170 -0.000 0.000 0.261 569 I C 1.541 177.557 176.117 -0.167 0.000 1.219 569 I CA 1.261 62.449 61.300 -0.187 0.000 1.463 569 I CB -0.414 37.373 38.000 -0.354 0.000 1.092 569 I HN 0.110 nan 8.210 nan 0.000 0.452 570 F N 0.423 120.434 119.950 0.103 0.000 2.776 570 F HA 0.194 4.720 4.527 -0.000 0.000 0.300 570 F C 2.181 178.061 175.800 0.133 0.000 1.116 570 F CA 0.088 58.152 58.000 0.106 0.000 1.375 570 F CB -0.555 38.529 39.000 0.139 0.000 1.109 570 F HN -0.124 nan 8.300 nan 0.000 0.585 571 V N 0.246 120.361 119.914 0.335 0.000 2.255 571 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 571 V C 1.937 178.155 176.094 0.207 0.000 1.051 571 V CA 2.228 64.744 62.300 0.360 0.000 1.018 571 V CB -0.394 31.557 31.823 0.213 0.000 0.641 571 V HN 0.183 nan 8.190 nan 0.000 0.445 572 D N 0.002 120.475 120.400 0.121 0.000 2.219 572 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 572 D C 2.136 178.348 176.300 -0.147 0.000 0.970 572 D CA 1.362 55.375 54.000 0.021 0.000 0.851 572 D CB -0.277 40.655 40.800 0.220 0.000 0.943 572 D HN 0.445 nan 8.370 nan 0.000 0.488 573 A N 0.528 123.333 122.820 -0.025 0.000 1.898 573 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 573 A C 2.299 179.767 177.584 -0.193 0.000 1.181 573 A CA 0.771 52.777 52.037 -0.051 0.000 0.620 573 A CB -0.569 18.473 19.000 0.069 0.000 0.819 573 A HN 0.169 nan 8.150 nan 0.000 0.442 574 I N -0.594 119.829 120.570 -0.245 0.000 2.163 574 I HA -0.304 3.866 4.170 -0.000 0.000 0.240 574 I C 2.471 178.236 176.117 -0.587 0.000 1.081 574 I CA 1.156 62.128 61.300 -0.547 0.000 1.353 574 I CB -0.558 36.905 38.000 -0.895 0.000 1.054 574 I HN 0.355 nan 8.210 nan 0.000 0.407 575 C N 0.069 119.076 119.300 -0.489 0.000 2.403 575 C HA -0.221 4.238 4.460 -0.000 0.000 0.279 575 C C 2.800 177.328 174.990 -0.770 0.000 1.269 575 C CA 1.209 59.850 59.018 -0.628 0.000 1.774 575 C CB -1.207 26.057 27.740 -0.794 0.000 1.993 575 C HN 0.568 nan 8.230 nan 0.000 0.496 576 Q N -0.494 118.850 119.800 -0.760 0.000 2.259 576 Q HA -0.041 4.298 4.340 -0.000 0.000 0.201 576 Q C 1.546 177.453 176.000 -0.157 0.000 0.938 576 Q CA 1.001 56.574 55.803 -0.384 0.000 0.872 576 Q CB 0.118 28.752 28.738 -0.174 0.000 0.971 576 Q HN 0.726 nan 8.270 nan 0.000 0.494 577 Q N -0.213 119.475 119.800 -0.186 0.000 2.127 577 Q HA 0.190 4.530 4.340 -0.000 0.000 0.222 577 Q C -0.720 175.202 176.000 -0.130 0.000 0.794 577 Q CA -0.374 55.366 55.803 -0.104 0.000 1.010 577 Q CB 1.011 29.706 28.738 -0.073 0.000 1.170 577 Q HN 0.184 nan 8.270 nan 0.000 0.479 578 N N 0.305 118.852 118.700 -0.255 0.000 5.901 578 N HA -0.195 4.545 4.740 -0.000 0.000 0.387 578 N C -1.046 174.250 175.510 -0.356 0.000 1.106 578 N CA 0.533 53.386 53.050 -0.328 0.000 2.316 578 N CB -0.342 38.111 38.487 -0.057 0.000 0.641 578 N HN 0.092 nan 8.380 nan 0.000 0.638 579 F N 0.653 120.485 119.950 -0.197 0.000 2.563 579 F HA 0.199 4.726 4.527 -0.000 0.000 0.363 579 F C 1.302 177.033 175.800 -0.115 0.000 1.123 579 F CA 0.364 58.228 58.000 -0.227 0.000 1.307 579 F CB 0.350 39.175 39.000 -0.293 0.000 1.115 579 F HN 0.276 nan 8.300 nan 0.000 0.592 580 D N 3.598 124.025 120.400 0.045 0.000 2.602 580 D HA 0.075 4.715 4.640 -0.000 0.000 0.245 580 D C 0.314 176.579 176.300 -0.058 0.000 1.325 580 D CA -0.774 53.208 54.000 -0.030 0.000 0.952 580 D CB 0.495 41.224 40.800 -0.119 0.000 1.317 580 D HN 0.558 nan 8.370 nan 0.000 0.577 581 W N 4.241 125.534 121.300 -0.012 0.000 2.611 581 W HA 0.007 4.667 4.660 -0.000 0.000 0.251 581 W C 0.475 176.991 176.519 -0.006 0.000 1.265 581 W CA 0.002 57.340 57.345 -0.011 0.000 1.295 581 W CB -0.480 28.991 29.460 0.019 0.000 1.129 581 W HN 0.294 nan 8.180 nan 0.000 0.630 582 R N 0.663 120.756 120.500 -0.678 0.000 2.246 582 R HA 0.030 4.370 4.340 -0.000 0.000 0.199 582 R C 2.298 178.438 176.300 -0.266 0.000 0.984 582 R CA 0.501 56.203 56.100 -0.662 0.000 1.015 582 R CB -0.257 29.503 30.300 -0.900 0.000 0.930 582 R HN 0.004 nan 8.270 nan 0.000 0.475 583 V N 0.586 120.387 119.914 -0.188 0.000 2.215 583 V HA -0.410 3.710 4.120 -0.000 0.000 0.249 583 V C 2.186 178.269 176.094 -0.018 0.000 1.054 583 V CA 2.071 64.322 62.300 -0.082 0.000 1.012 583 V CB -0.377 31.390 31.823 -0.093 0.000 0.639 583 V HN 0.458 nan 8.190 nan 0.000 0.448 584 C N -1.111 118.185 119.300 -0.007 0.000 2.527 584 C HA 0.549 5.009 4.460 -0.000 0.000 0.280 584 C C 1.441 176.463 174.990 0.053 0.000 1.353 584 C CA 0.131 59.176 59.018 0.044 0.000 1.749 584 C CB -0.921 26.860 27.740 0.067 0.000 2.088 584 C HN 1.023 nan 8.230 nan 0.000 0.508 585 G N 0.453 109.296 108.800 0.071 0.000 2.615 585 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.218 585 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.218 585 G C 0.004 175.026 174.900 0.203 0.000 1.339 585 G CA -0.075 45.132 45.100 0.178 0.000 0.884 585 G HN 1.264 nan 8.290 nan 0.000 0.559 590 S N 3.268 118.854 115.700 -0.190 0.000 2.547 590 S HA 0.654 5.124 4.470 -0.000 0.000 0.281 590 S C -0.820 173.607 174.600 -0.288 0.000 1.118 590 S CA -0.458 57.675 58.200 -0.113 0.000 0.947 590 S CB 1.113 64.285 63.200 -0.046 0.000 1.053 590 S HN 0.705 nan 8.310 nan 0.000 0.482 591 Y N 2.384 122.756 120.300 0.120 0.000 2.636 591 Y HA 0.487 5.037 4.550 -0.001 0.000 0.260 591 Y C 1.158 177.044 175.900 -0.023 0.000 1.177 591 Y CA 0.409 58.489 58.100 -0.032 0.000 1.209 591 Y CB 0.880 39.286 38.460 -0.090 0.000 1.166 591 Y HN 0.960 nan 8.280 nan 0.000 0.531 592 G N 0.451 109.336 108.800 0.142 0.000 2.340 592 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.527 592 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.527 592 G C -1.205 173.738 174.900 0.072 0.000 1.381 592 G CA -1.275 43.953 45.100 0.213 0.000 1.001 592 G HN 0.021 nan 8.290 nan 0.000 0.626 593 K N 1.006 121.430 120.400 0.040 0.000 2.187 593 K HA 0.496 4.816 4.320 -0.000 0.000 0.242 593 K C 0.598 176.492 176.600 -1.177 0.000 1.179 593 K CA 0.420 56.389 56.287 -0.530 0.000 1.097 593 K CB 0.681 32.889 32.500 -0.486 0.000 1.634 593 K HN 0.996 nan 8.250 nan 0.000 0.335 594 G N -0.044 108.086 108.800 -1.116 0.000 2.721 594 G HA2 0.241 4.201 3.960 -0.000 0.000 0.296 594 G HA3 0.241 4.201 3.960 -0.000 0.000 0.296 594 G C -1.037 173.587 174.900 -0.460 0.000 1.383 594 G CA -0.585 43.793 45.100 -1.203 0.000 0.788 594 G HN 0.210 nan 8.290 nan 0.000 0.500 595 S N -0.756 114.843 115.700 -0.168 0.000 2.580 595 S HA 0.553 5.023 4.470 -0.000 0.000 0.274 595 S C -1.238 173.227 174.600 -0.225 0.000 1.329 595 S CA 0.004 58.182 58.200 -0.037 0.000 1.036 595 S CB 0.667 63.846 63.200 -0.036 0.000 0.919 595 S HN 0.335 nan 8.310 nan 0.000 0.515 596 Y N 0.872 120.847 120.300 -0.542 0.000 2.429 596 Y HA 0.656 5.206 4.550 -0.001 0.000 0.342 596 Y C -0.457 174.979 175.900 -0.774 0.000 1.004 596 Y CA -1.003 56.834 58.100 -0.438 0.000 1.075 596 Y CB 1.111 39.387 38.460 -0.307 0.000 1.214 596 Y HN 0.552 nan 8.280 nan 0.000 0.455 597 F N 0.622 120.627 119.950 0.091 0.000 2.626 597 F HA 0.819 5.346 4.527 -0.001 0.000 0.311 597 F C -0.490 175.401 175.800 0.151 0.000 1.088 597 F CA -1.197 56.860 58.000 0.095 0.000 0.949 597 F CB 1.879 40.858 39.000 -0.034 0.000 1.322 597 F HN 0.447 nan 8.300 nan 0.000 0.461 598 A N 1.471 124.511 122.820 0.366 0.000 2.393 598 A HA 0.586 4.905 4.320 -0.000 0.000 0.306 598 A C 0.685 178.467 177.584 0.329 0.000 1.050 598 A CA -0.731 51.477 52.037 0.285 0.000 0.724 598 A CB 1.680 20.862 19.000 0.303 0.000 1.248 598 A HN 0.949 nan 8.150 nan 0.000 0.424 599 R N 0.836 121.499 120.500 0.271 0.000 2.083 599 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 599 R C -0.641 175.826 176.300 0.279 0.000 1.137 599 R CA 1.746 57.989 56.100 0.239 0.000 0.951 599 R CB 0.053 30.458 30.300 0.176 0.000 0.851 599 R HN 0.777 nan 8.270 nan 0.000 0.434 600 D N -0.590 119.923 120.400 0.188 0.000 2.233 600 D HA 0.171 4.811 4.640 -0.000 0.000 0.240 600 D C 0.405 176.657 176.300 -0.080 0.000 1.074 600 D CA 0.230 54.262 54.000 0.053 0.000 0.838 600 D CB 1.819 42.621 40.800 0.004 0.000 1.124 600 D HN 0.225 nan 8.370 nan 0.000 0.475 601 A N 2.819 125.252 122.820 -0.646 0.000 1.927 601 A HA -0.249 4.070 4.320 -0.000 0.000 0.220 601 A C 2.063 179.347 177.584 -0.500 0.000 1.185 601 A CA 2.345 53.731 52.037 -1.085 0.000 0.639 601 A CB -0.571 17.365 19.000 -1.773 0.000 0.820 601 A HN 0.639 nan 8.150 nan 0.000 0.451 602 A N -2.210 120.355 122.820 -0.425 0.000 2.032 602 A HA -0.163 4.157 4.320 -0.000 0.000 0.221 602 A C 2.090 179.689 177.584 0.025 0.000 1.165 602 A CA 1.750 53.657 52.037 -0.216 0.000 0.645 602 A CB -0.673 18.204 19.000 -0.205 0.000 0.807 602 A HN 0.776 nan 8.150 nan 0.000 0.453 603 Y N 0.195 120.493 120.300 -0.004 0.000 2.365 603 Y HA -0.032 4.518 4.550 -0.001 0.000 0.293 603 Y C 2.514 178.562 175.900 0.248 0.000 1.119 603 Y CA 1.478 59.646 58.100 0.114 0.000 1.203 603 Y CB 0.088 38.610 38.460 0.103 0.000 1.026 603 Y HN 0.287 nan 8.280 nan 0.000 0.549 604 S N -0.935 114.975 115.700 0.350 0.000 2.522 604 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 604 S C 1.492 176.298 174.600 0.344 0.000 0.986 604 S CA 0.838 59.271 58.200 0.388 0.000 0.929 604 S CB -0.484 62.917 63.200 0.335 0.000 0.769 604 S HN 0.604 nan 8.310 nan 0.000 0.529 605 H N 2.126 121.282 119.070 0.143 0.000 2.290 605 H HA -0.157 4.399 4.556 -0.001 0.000 0.298 605 H C 2.023 177.396 175.328 0.076 0.000 1.087 605 H CA 2.285 58.420 56.048 0.144 0.000 1.291 605 H CB -0.658 29.179 29.762 0.124 0.000 1.369 605 H HN 0.469 nan 8.280 nan 0.000 0.492 606 H N -0.651 118.266 119.070 -0.255 0.000 2.431 606 H HA -0.217 4.339 4.556 -0.000 0.000 0.297 606 H C 1.075 176.058 175.328 -0.574 0.000 1.115 606 H CA 2.040 57.790 56.048 -0.497 0.000 1.277 606 H CB -0.159 29.191 29.762 -0.687 0.000 1.372 606 H HN 0.529 nan 8.280 nan 0.000 0.516 607 Y N 0.307 120.601 120.300 -0.010 0.000 2.482 607 Y HA 0.014 4.563 4.550 -0.001 0.000 0.270 607 Y C 1.412 177.316 175.900 0.006 0.000 1.152 607 Y CA 0.423 58.512 58.100 -0.018 0.000 1.292 607 Y CB 0.491 38.935 38.460 -0.026 0.000 1.070 607 Y HN 0.121 nan 8.280 nan 0.000 0.528 608 S N 1.154 116.928 115.700 0.125 0.000 3.170 608 S HA 0.240 4.710 4.470 -0.000 0.000 0.257 608 S C -0.390 174.314 174.600 0.174 0.000 1.284 608 S CA -0.895 57.438 58.200 0.222 0.000 0.973 608 S CB -0.352 63.078 63.200 0.383 0.000 1.330 608 S HN 0.099 nan 8.310 nan 0.000 0.493 609 K N 1.913 122.362 120.400 0.081 0.000 2.412 609 K HA 0.359 4.679 4.320 -0.000 0.000 0.281 609 K C -0.021 176.552 176.600 -0.044 0.000 1.027 609 K CA -0.093 56.192 56.287 -0.003 0.000 0.989 609 K CB 0.934 33.430 32.500 -0.006 0.000 0.935 609 K HN 0.512 nan 8.250 nan 0.000 0.475 610 S N 0.871 116.482 115.700 -0.149 0.000 2.588 610 S HA 0.195 4.665 4.470 -0.000 0.000 0.275 610 S C -0.541 173.946 174.600 -0.188 0.000 1.130 610 S CA -0.755 57.289 58.200 -0.260 0.000 0.855 610 S CB 1.335 64.163 63.200 -0.620 0.000 1.116 610 S HN 0.548 nan 8.310 nan 0.000 0.472 611 D N 1.274 121.580 120.400 -0.157 0.000 2.350 611 D HA 0.153 4.793 4.640 -0.000 0.000 0.213 611 D C 1.059 177.287 176.300 -0.121 0.000 1.031 611 D CA 0.652 54.584 54.000 -0.113 0.000 0.861 611 D CB 0.454 41.203 40.800 -0.085 0.000 0.926 611 D HN 0.666 nan 8.370 nan 0.000 0.520 612 T N -3.040 111.407 114.554 -0.179 0.000 2.768 612 T HA 0.317 4.666 4.350 -0.000 0.000 0.268 612 T C 0.856 175.428 174.700 -0.214 0.000 0.969 612 T CA -0.531 61.474 62.100 -0.159 0.000 1.008 612 T CB 1.377 70.161 68.868 -0.139 0.000 1.371 612 T HN -0.275 nan 8.240 nan 0.000 0.587 613 Q N -0.098 119.614 119.800 -0.146 0.000 2.319 613 Q HA 0.217 4.557 4.340 -0.000 0.000 0.202 613 Q C -0.184 175.751 176.000 -0.108 0.000 0.896 613 Q CA 0.131 55.889 55.803 -0.076 0.000 0.942 613 Q CB 0.518 29.249 28.738 -0.011 0.000 1.083 613 Q HN 0.575 nan 8.270 nan 0.000 0.510 614 T N 1.448 115.857 114.554 -0.242 0.000 2.771 614 T HA 0.279 4.629 4.350 -0.000 0.000 0.291 614 T C -0.603 173.830 174.700 -0.444 0.000 0.954 614 T CA -0.244 61.716 62.100 -0.232 0.000 1.045 614 T CB 0.599 69.378 68.868 -0.148 0.000 0.917 614 T HN 0.126 nan 8.240 nan 0.000 0.484 615 H N 1.184 120.008 119.070 -0.411 0.000 2.747 615 H HA 0.556 5.112 4.556 -0.000 0.000 0.371 615 H C -0.205 174.968 175.328 -0.258 0.000 1.161 615 H CA -0.642 55.161 56.048 -0.409 0.000 1.167 615 H CB 2.375 31.724 29.762 -0.689 0.000 1.732 615 H HN 0.500 nan 8.280 nan 0.000 0.544 619 L N 3.488 124.978 121.223 0.446 0.000 2.264 619 L HA 0.891 5.231 4.340 -0.000 0.000 0.289 619 L C -0.384 176.643 176.870 0.260 0.000 1.044 619 L CA -0.068 54.861 54.840 0.150 0.000 0.807 619 L CB 0.740 42.805 42.059 0.010 0.000 1.192 619 L HN 0.640 nan 8.230 nan 0.000 0.425 620 A N 5.415 128.327 122.820 0.153 0.000 2.337 620 A HA 0.701 5.020 4.320 -0.000 0.000 0.331 620 A C -0.407 177.152 177.584 -0.042 0.000 1.137 620 A CA -0.799 51.298 52.037 0.100 0.000 0.807 620 A CB 0.839 19.888 19.000 0.082 0.000 1.250 620 A HN 0.717 nan 8.150 nan 0.000 0.468 621 R N 0.997 121.485 120.500 -0.020 0.000 2.202 621 R HA 0.526 4.866 4.340 -0.000 0.000 0.334 621 R C -1.481 174.805 176.300 -0.023 0.000 1.036 621 R CA -0.085 56.004 56.100 -0.019 0.000 0.878 621 R CB 0.695 30.993 30.300 -0.003 0.000 1.067 621 R HN 0.487 nan 8.270 nan 0.000 0.457 622 V N 6.507 126.376 119.914 -0.075 0.000 2.540 622 V HA 0.286 4.405 4.120 -0.000 0.000 0.302 622 V C -0.047 176.017 176.094 -0.050 0.000 1.035 622 V CA -0.855 61.360 62.300 -0.142 0.000 0.873 622 V CB 1.914 33.428 31.823 -0.514 0.000 0.992 622 V HN 0.671 nan 8.190 nan 0.000 0.428 623 L N 5.467 126.683 121.223 -0.012 0.000 2.356 623 L HA 0.189 4.528 4.340 -0.000 0.000 0.282 623 L C 1.356 178.201 176.870 -0.042 0.000 1.132 623 L CA -0.144 54.650 54.840 -0.077 0.000 0.923 623 L CB 0.852 42.801 42.059 -0.183 0.000 1.278 623 L HN 0.771 nan 8.230 nan 0.000 0.436 624 V N 0.664 120.561 119.914 -0.028 0.000 2.591 624 V HA 0.233 4.353 4.120 -0.000 0.000 0.249 624 V C 1.483 177.696 176.094 0.198 0.000 1.053 624 V CA 0.976 63.328 62.300 0.088 0.000 1.068 624 V CB -0.864 30.988 31.823 0.049 0.000 0.689 624 V HN 0.896 nan 8.190 nan 0.000 0.462 625 G N 0.778 109.647 108.800 0.115 0.000 2.611 625 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.301 625 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.301 625 G C -0.141 174.801 174.900 0.070 0.000 1.233 625 G CA 0.610 45.749 45.100 0.066 0.000 0.993 625 G HN 0.714 nan 8.290 nan 0.000 0.553 626 E N 0.945 121.167 120.200 0.036 0.000 2.175 626 E HA 0.577 4.927 4.350 -0.000 0.000 0.278 626 E C -0.479 176.218 176.600 0.161 0.000 0.969 626 E CA -0.178 56.194 56.400 -0.047 0.000 0.796 626 E CB 1.272 30.953 29.700 -0.032 0.000 1.104 626 E HN 0.491 nan 8.360 nan 0.000 0.395 627 F N 0.076 120.127 119.950 0.168 0.000 2.577 627 F HA 0.750 5.277 4.527 -0.001 0.000 0.318 627 F C -0.605 175.021 175.800 -0.289 0.000 1.065 627 F CA -1.328 56.673 58.000 0.003 0.000 0.929 627 F CB 0.851 39.868 39.000 0.029 0.000 1.237 627 F HN 0.148 nan 8.300 nan 0.000 0.468 628 V N 1.353 121.151 119.914 -0.194 0.000 3.130 628 V HA 0.565 4.684 4.120 -0.000 0.000 0.310 628 V C -0.640 175.392 176.094 -0.103 0.000 1.158 628 V CA -1.284 60.788 62.300 -0.381 0.000 1.029 628 V CB 2.285 33.551 31.823 -0.928 0.000 1.057 628 V HN 0.960 nan 8.190 nan 0.000 0.436 629 R N 1.554 122.006 120.500 -0.081 0.000 2.537 629 R HA 0.423 4.763 4.340 -0.000 0.000 0.280 629 R C 0.438 176.759 176.300 0.034 0.000 1.058 629 R CA 0.771 56.836 56.100 -0.059 0.000 1.057 629 R CB 0.693 30.967 30.300 -0.044 0.000 0.973 629 R HN 1.000 nan 8.270 nan 0.000 0.438 630 G N 1.663 110.481 108.800 0.030 0.000 2.563 630 G HA2 0.131 4.091 3.960 -0.000 0.000 0.283 630 G HA3 0.131 4.091 3.960 -0.000 0.000 0.283 630 G C -0.780 173.977 174.900 -0.239 0.000 1.309 630 G CA -0.342 44.787 45.100 0.047 0.000 1.022 630 G HN 0.673 nan 8.290 nan 0.000 0.501 631 N N -1.958 116.369 118.700 -0.621 0.000 2.636 631 N HA 0.260 5.000 4.740 -0.000 0.000 0.261 631 N C 0.792 176.032 175.510 -0.451 0.000 1.195 631 N CA 0.044 52.676 53.050 -0.696 0.000 0.902 631 N CB 1.663 39.433 38.487 -1.196 0.000 1.627 631 N HN 0.484 nan 8.380 nan 0.000 0.491 632 A N 1.698 124.360 122.820 -0.263 0.000 1.978 632 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 632 A C 1.956 179.517 177.584 -0.039 0.000 1.170 632 A CA 2.568 54.532 52.037 -0.122 0.000 0.636 632 A CB -0.723 18.211 19.000 -0.110 0.000 0.810 632 A HN 0.839 nan 8.150 nan 0.000 0.448 633 S N -1.055 114.621 115.700 -0.040 0.000 2.481 633 S HA 0.100 4.570 4.470 -0.000 0.000 0.231 633 S C 0.592 175.329 174.600 0.229 0.000 0.996 633 S CA -0.339 57.912 58.200 0.084 0.000 0.942 633 S CB -0.652 62.609 63.200 0.101 0.000 0.768 633 S HN 0.392 nan 8.310 nan 0.000 0.520 634 F N 2.099 122.054 119.950 0.008 0.000 2.538 634 F HA 0.205 4.732 4.527 -0.001 0.000 0.371 634 F C 1.552 177.322 175.800 -0.049 0.000 1.087 634 F CA -0.642 57.326 58.000 -0.053 0.000 1.250 634 F CB 1.254 40.218 39.000 -0.060 0.000 1.110 634 F HN 0.086 nan 8.300 nan 0.000 0.570 635 V N 1.047 120.963 119.914 0.005 0.000 3.643 635 V HA 0.379 4.499 4.120 -0.000 0.000 0.280 635 V C 0.321 176.199 176.094 -0.359 0.000 1.351 635 V CA 0.098 62.377 62.300 -0.035 0.000 1.073 635 V CB -0.066 31.780 31.823 0.039 0.000 0.863 635 V HN 0.783 nan 8.190 nan 0.000 0.436 636 R N 0.191 120.226 120.500 -0.775 0.000 2.764 636 R HA 0.569 4.909 4.340 -0.000 0.000 0.270 636 R C -3.111 172.525 176.300 -1.107 0.000 1.014 636 R CA -1.922 53.591 56.100 -0.977 0.000 0.904 636 R CB 2.178 32.163 30.300 -0.524 0.000 1.236 636 R HN 0.038 nan 8.270 nan 0.000 0.466 637 P HA 0.131 nan 4.420 nan 0.000 0.275 637 P C -2.415 174.756 177.300 -0.215 0.000 1.227 637 P CA -1.136 61.750 63.100 -0.356 0.000 0.781 637 P CB 0.165 31.863 31.700 -0.003 0.000 0.906 638 P HA 0.131 nan 4.420 nan 0.000 0.274 638 P C -0.585 176.799 177.300 0.140 0.000 1.256 638 P CA -0.292 62.740 63.100 -0.113 0.000 0.795 638 P CB 0.399 31.956 31.700 -0.237 0.000 1.038 639 A N 1.417 124.170 122.820 -0.112 0.000 2.425 639 A HA 0.177 4.497 4.320 -0.000 0.000 0.242 639 A C 0.626 177.999 177.584 -0.352 0.000 1.077 639 A CA -0.161 51.521 52.037 -0.592 0.000 0.781 639 A CB -0.305 18.271 19.000 -0.705 0.000 1.020 639 A HN 0.441 nan 8.150 nan 0.000 0.494 640 K N 0.354 120.354 120.400 -0.667 0.000 2.140 640 K HA 0.394 4.714 4.320 -0.000 0.000 0.237 640 K C 0.982 177.445 176.600 -0.228 0.000 1.045 640 K CA 0.410 56.311 56.287 -0.644 0.000 0.896 640 K CB 0.175 31.896 32.500 -1.299 0.000 1.122 640 K HN 0.771 nan 8.250 nan 0.000 0.503 641 E N 0.618 120.823 120.200 0.008 0.000 2.379 641 E HA 0.146 4.495 4.350 -0.000 0.000 0.209 641 E C 0.712 177.417 176.600 0.176 0.000 1.284 641 E CA 0.549 57.019 56.400 0.117 0.000 1.333 641 E CB -0.715 29.070 29.700 0.141 0.000 1.307 641 E HN 0.776 nan 8.360 nan 0.000 0.441 642 G N -1.166 107.763 108.800 0.215 0.000 2.313 642 G HA2 0.045 4.005 3.960 -0.000 0.000 0.098 642 G HA3 0.045 4.005 3.960 -0.000 0.000 0.098 642 G C -0.446 174.576 174.900 0.202 0.000 1.736 642 G CA 0.061 45.256 45.100 0.159 0.000 1.073 642 G HN 0.644 nan 8.290 nan 0.000 0.293 647 F N 0.228 119.913 119.950 -0.442 0.000 2.613 647 F HA 0.678 5.205 4.527 -0.000 0.000 0.314 647 F C -0.121 175.422 175.800 -0.428 0.000 1.075 647 F CA -0.580 57.189 58.000 -0.384 0.000 0.945 647 F CB 1.438 40.309 39.000 -0.215 0.000 1.310 647 F HN 0.617 nan 8.300 nan 0.000 0.467 648 Y N 1.078 121.354 120.300 -0.040 0.000 2.330 648 Y HA 0.065 4.615 4.550 -0.001 0.000 0.341 648 Y C 1.285 177.194 175.900 0.016 0.000 1.278 648 Y CA 0.143 58.215 58.100 -0.047 0.000 1.453 648 Y CB 0.388 38.837 38.460 -0.018 0.000 1.342 648 Y HN 0.542 nan 8.280 nan 0.000 0.590 649 D N -0.581 119.942 120.400 0.205 0.000 2.366 649 D HA 0.040 4.680 4.640 -0.000 0.000 0.205 649 D C 0.001 176.432 176.300 0.218 0.000 1.022 649 D CA 0.715 54.805 54.000 0.151 0.000 0.868 649 D CB 0.361 41.218 40.800 0.095 0.000 0.953 649 D HN 0.418 nan 8.370 nan 0.000 0.514 650 S N -1.066 114.807 115.700 0.289 0.000 2.587 650 S HA 0.469 4.939 4.470 -0.000 0.000 0.269 650 S C -1.154 173.629 174.600 0.305 0.000 1.154 650 S CA -0.918 57.470 58.200 0.312 0.000 0.824 650 S CB 1.768 65.135 63.200 0.280 0.000 1.118 650 S HN 0.050 nan 8.310 nan 0.000 0.462 651 C N 1.504 120.954 119.300 0.251 0.000 2.529 651 C HA 1.004 5.463 4.460 -0.000 0.000 0.329 651 C C 0.231 175.127 174.990 -0.157 0.000 1.194 651 C CA 0.079 59.176 59.018 0.131 0.000 1.779 651 C CB 1.098 29.022 27.740 0.307 0.000 2.322 651 C HN 1.143 nan 8.230 nan 0.000 0.500 652 V N 1.232 120.958 119.914 -0.313 0.000 3.165 652 V HA 0.655 4.775 4.120 -0.000 0.000 0.309 652 V C 0.239 175.854 176.094 -0.799 0.000 1.267 652 V CA -0.508 61.393 62.300 -0.664 0.000 1.067 652 V CB 1.806 33.092 31.823 -0.894 0.000 1.082 652 V HN 0.864 nan 8.190 nan 0.000 0.451 653 N N 0.460 118.568 118.700 -0.986 0.000 2.368 653 N HA 0.073 4.813 4.740 -0.000 0.000 0.176 653 N C 0.554 175.751 175.510 -0.522 0.000 1.021 653 N CA 1.010 53.394 53.050 -1.110 0.000 0.888 653 N CB 0.695 38.633 38.487 -0.915 0.000 0.995 653 N HN 0.827 nan 8.380 nan 0.000 0.437 654 S N -0.040 115.399 115.700 -0.434 0.000 2.572 654 S HA 0.353 4.823 4.470 -0.000 0.000 0.274 654 S C 0.719 175.201 174.600 -0.197 0.000 1.150 654 S CA -0.607 57.446 58.200 -0.246 0.000 0.944 654 S CB 1.486 64.572 63.200 -0.191 0.000 1.071 654 S HN 0.088 nan 8.310 nan 0.000 0.479 655 V N 3.311 123.189 119.914 -0.061 0.000 2.453 655 V HA 0.041 4.160 4.120 -0.000 0.000 0.247 655 V C 1.821 177.982 176.094 0.113 0.000 1.048 655 V CA 1.994 64.357 62.300 0.105 0.000 1.049 655 V CB -1.226 30.658 31.823 0.102 0.000 0.672 655 V HN 0.794 nan 8.190 nan 0.000 0.457 656 S N 0.386 116.104 115.700 0.030 0.000 2.406 656 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 656 S C 0.987 175.595 174.600 0.014 0.000 1.020 656 S CA 1.320 59.537 58.200 0.029 0.000 0.965 656 S CB -0.276 62.928 63.200 0.006 0.000 0.798 656 S HN 0.733 nan 8.310 nan 0.000 0.488 657 D N 1.486 121.862 120.400 -0.040 0.000 2.714 657 D HA 0.281 4.921 4.640 -0.000 0.000 0.264 657 D C -3.057 173.149 176.300 -0.156 0.000 1.231 657 D CA -1.894 52.069 54.000 -0.061 0.000 0.802 657 D CB 0.943 41.713 40.800 -0.049 0.000 1.319 657 D HN 0.058 nan 8.370 nan 0.000 0.528 658 P HA 0.172 nan 4.420 nan 0.000 0.276 658 P C 0.307 177.353 177.300 -0.424 0.000 1.235 658 P CA -0.140 62.644 63.100 -0.526 0.000 0.772 658 P CB 1.546 32.712 31.700 -0.891 0.000 0.871 659 S N 2.141 117.555 115.700 -0.477 0.000 2.649 659 S HA 0.267 4.736 4.470 -0.000 0.000 0.246 659 S C 0.525 174.927 174.600 -0.330 0.000 1.057 659 S CA -0.229 57.810 58.200 -0.268 0.000 1.051 659 S CB 0.038 63.115 63.200 -0.206 0.000 1.018 659 S HN 0.326 nan 8.310 nan 0.000 0.569 660 I N 1.837 122.054 120.570 -0.590 0.000 2.509 660 I HA 0.540 4.710 4.170 -0.000 0.000 0.293 660 I C -1.576 174.095 176.117 -0.743 0.000 1.020 660 I CA -0.967 60.051 61.300 -0.469 0.000 1.088 660 I CB 1.947 39.703 38.000 -0.407 0.000 1.267 660 I HN 0.085 nan 8.210 nan 0.000 0.430 661 F N 5.085 124.881 119.950 -0.258 0.000 2.507 661 F HA 0.495 5.021 4.527 -0.000 0.000 0.328 661 F C -0.276 175.343 175.800 -0.302 0.000 1.136 661 F CA -0.974 56.869 58.000 -0.262 0.000 0.930 661 F CB 1.851 40.754 39.000 -0.161 0.000 1.166 661 F HN -0.030 nan 8.300 nan 0.000 0.436 662 V N 5.136 124.862 119.914 -0.314 0.000 2.394 662 V HA 0.421 4.540 4.120 -0.000 0.000 0.282 662 V C -0.128 175.721 176.094 -0.407 0.000 1.031 662 V CA -0.609 61.329 62.300 -0.603 0.000 0.881 662 V CB 1.514 32.803 31.823 -0.890 0.000 0.982 662 V HN 0.459 nan 8.190 nan 0.000 0.451 663 I N 4.958 125.314 120.570 -0.357 0.000 2.382 663 I HA 0.365 4.534 4.170 -0.000 0.000 0.286 663 I C 0.034 175.981 176.117 -0.282 0.000 1.002 663 I CA -0.086 61.122 61.300 -0.154 0.000 1.135 663 I CB 1.467 39.509 38.000 0.069 0.000 1.288 663 I HN 0.556 nan 8.210 nan 0.000 0.448 664 F N 2.880 122.837 119.950 0.012 0.000 2.749 664 F HA 0.135 4.662 4.527 -0.000 0.000 0.300 664 F C 1.020 176.857 175.800 0.061 0.000 1.103 664 F CA -0.082 57.918 58.000 0.000 0.000 1.342 664 F CB 0.375 39.350 39.000 -0.042 0.000 1.098 664 F HN 0.397 nan 8.300 nan 0.000 0.586 665 E N 1.197 121.518 120.200 0.202 0.000 2.216 665 E HA 0.176 4.525 4.350 -0.000 0.000 0.260 665 E C 0.692 177.362 176.600 0.116 0.000 0.880 665 E CA -0.565 55.905 56.400 0.116 0.000 0.765 665 E CB 1.008 30.752 29.700 0.072 0.000 1.174 665 E HN 0.242 nan 8.360 nan 0.000 0.417 666 K N 3.806 124.264 120.400 0.097 0.000 2.148 666 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 666 K C 0.846 177.605 176.600 0.266 0.000 1.050 666 K CA 1.319 57.711 56.287 0.175 0.000 0.942 666 K CB -0.260 32.333 32.500 0.156 0.000 0.724 666 K HN 0.649 nan 8.250 nan 0.000 0.446 667 H N 0.934 120.095 119.070 0.152 0.000 2.518 667 H HA -0.053 4.503 4.556 -0.000 0.000 0.292 667 H C 1.318 176.736 175.328 0.151 0.000 1.068 667 H CA 0.759 56.904 56.048 0.162 0.000 1.275 667 H CB 0.081 29.929 29.762 0.144 0.000 1.375 667 H HN 0.425 nan 8.280 nan 0.000 0.563 668 Q N 0.810 120.740 119.800 0.216 0.000 2.466 668 Q HA 0.052 4.392 4.340 -0.000 0.000 0.210 668 Q C -0.501 175.645 176.000 0.243 0.000 0.961 668 Q CA 0.092 55.963 55.803 0.114 0.000 0.953 668 Q CB 0.672 29.442 28.738 0.053 0.000 1.011 668 Q HN 0.165 nan 8.270 nan 0.000 0.516 669 V N 0.311 120.441 119.914 0.360 0.000 2.638 669 V HA 0.273 4.392 4.120 -0.000 0.000 0.306 669 V C -1.354 174.881 176.094 0.236 0.000 1.052 669 V CA -1.099 61.339 62.300 0.230 0.000 0.885 669 V CB 1.462 33.355 31.823 0.116 0.000 0.999 669 V HN 0.013 nan 8.190 nan 0.000 0.424 670 Y N 7.181 127.341 120.300 -0.233 0.000 2.328 670 Y HA 0.632 5.182 4.550 -0.001 0.000 0.333 670 Y C -2.549 173.320 175.900 -0.052 0.000 0.958 670 Y CA -2.880 55.053 58.100 -0.278 0.000 1.167 670 Y CB 2.674 40.746 38.460 -0.647 0.000 1.151 670 Y HN 0.443 nan 8.280 nan 0.000 0.470 671 P HA 0.139 nan 4.420 nan 0.000 0.279 671 P C -0.706 176.300 177.300 -0.491 0.000 1.318 671 P CA 0.123 63.030 63.100 -0.321 0.000 0.819 671 P CB 0.768 32.085 31.700 -0.639 0.000 0.927 672 E N 2.515 122.613 120.200 -0.170 0.000 2.340 672 E HA 0.054 4.404 4.350 -0.000 0.000 0.198 672 E C -0.370 175.943 176.600 -0.478 0.000 0.961 672 E CA 0.276 56.493 56.400 -0.304 0.000 0.905 672 E CB -0.029 29.584 29.700 -0.144 0.000 0.884 672 E HN 0.337 nan 8.360 nan 0.000 0.491 673 Y N 0.522 120.900 120.300 0.129 0.000 2.457 673 Y HA 0.393 4.943 4.550 -0.000 0.000 0.343 673 Y C -0.820 175.061 175.900 -0.031 0.000 0.994 673 Y CA -1.357 56.780 58.100 0.062 0.000 1.031 673 Y CB 2.297 40.786 38.460 0.049 0.000 1.246 673 Y HN -0.237 nan 8.280 nan 0.000 0.449 674 V N 5.098 125.005 119.914 -0.010 0.000 2.350 674 V HA 0.396 4.516 4.120 -0.000 0.000 0.276 674 V C -0.090 175.974 176.094 -0.049 0.000 1.028 674 V CA -0.650 61.490 62.300 -0.266 0.000 0.860 674 V CB 0.645 32.264 31.823 -0.339 0.000 0.990 674 V HN 0.577 nan 8.190 nan 0.000 0.453 675 I N 4.749 125.319 120.570 0.001 0.000 2.312 675 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 675 I C 0.108 176.301 176.117 0.128 0.000 1.008 675 I CA -0.132 61.186 61.300 0.029 0.000 1.226 675 I CB 1.359 39.364 38.000 0.008 0.000 1.371 675 I HN 0.645 nan 8.210 nan 0.000 0.468 676 Q N 7.803 127.664 119.800 0.101 0.000 2.307 676 Q HA 0.445 4.785 4.340 -0.000 0.000 0.262 676 Q C -1.728 174.385 176.000 0.189 0.000 0.961 676 Q CA -0.639 55.245 55.803 0.135 0.000 0.882 676 Q CB 1.543 30.320 28.738 0.065 0.000 1.264 676 Q HN 0.649 nan 8.270 nan 0.000 0.446 677 Y N -0.720 119.615 120.300 0.058 0.000 2.615 677 Y HA 0.737 5.287 4.550 -0.000 0.000 0.341 677 Y C -1.046 174.951 175.900 0.162 0.000 1.089 677 Y CA -1.100 57.051 58.100 0.085 0.000 1.049 677 Y CB 1.967 40.453 38.460 0.042 0.000 1.296 677 Y HN 0.377 nan 8.280 nan 0.000 0.470 678 T N 0.453 115.141 114.554 0.223 0.000 2.841 678 T HA 0.295 4.644 4.350 -0.000 0.000 0.283 678 T C 0.515 175.301 174.700 0.144 0.000 1.000 678 T CA -0.043 62.129 62.100 0.118 0.000 0.977 678 T CB 1.070 70.005 68.868 0.112 0.000 0.979 678 T HN 0.953 nan 8.240 nan 0.000 0.446 679 T N 0.863 115.384 114.554 -0.055 0.000 3.169 679 T HA 0.216 4.565 4.350 -0.000 0.000 0.250 679 T C 0.972 175.732 174.700 0.101 0.000 1.111 679 T CA -0.211 61.774 62.100 -0.190 0.000 1.010 679 T CB -0.004 68.643 68.868 -0.368 0.000 0.984 679 T HN 0.412 nan 8.240 nan 0.000 0.537 680 S N 1.198 116.967 115.700 0.115 0.000 2.586 680 S HA 0.568 5.037 4.470 -0.000 0.000 0.274 680 S C 0.190 174.827 174.600 0.061 0.000 1.281 680 S CA -0.621 57.626 58.200 0.078 0.000 1.035 680 S CB 1.238 64.444 63.200 0.009 0.000 0.962 680 S HN 0.557 nan 8.310 nan 0.000 0.512 681 S N 0.000 115.723 115.700 0.038 0.000 2.498 681 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 681 S CA 0.000 58.168 58.200 -0.054 0.000 1.107 681 S CB 0.000 63.249 63.200 0.082 0.000 0.593 681 S HN 0.000 nan 8.310 nan 0.000 0.517