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 3a98_1_B DATA FIRST_RESID 530 DATA SEQUENCE SGPILELKEK IQPEILELIK QQRLNRLVEG TCFRKLNARR RQDKFWYCRL DATA SEQUENCE SPNHKVLHYG DLEESPQGEV PHDSLQDKLP VADIKAVVTG KDCPHXXXXX DATA SEQUENCE XXXXNKEVLE LAFSILYDSN CQLNFIAPDK HEYCIWTDGL NALLGKDXXS DATA SEQUENCE DLTRNDLDTL LSXEIKLRLL DLENIQIPDA PPPIPKEPSN YDFVYDCN 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 530 S HA 0.000 nan 4.470 nan 0.000 0.327 530 S C 0.000 174.600 174.600 0.000 0.000 1.055 530 S CA 0.000 58.200 58.200 0.000 0.000 1.107 530 S CB 0.000 63.200 63.200 0.000 0.000 0.593 531 G N 2.495 111.295 108.800 0.001 0.000 2.628 531 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 531 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 531 G C -0.532 174.369 174.900 0.001 0.000 1.240 531 G CA 1.979 47.080 45.100 0.001 0.000 0.792 531 G HN 0.590 nan 8.290 nan 0.000 0.593 532 P HA -0.020 nan 4.420 nan 0.000 0.217 532 P C 2.044 179.344 177.300 0.000 0.000 1.150 532 P CA 1.017 64.118 63.100 0.001 0.000 0.832 532 P CB -0.087 31.614 31.700 0.001 0.000 0.787 533 I N -0.789 119.781 120.570 -0.000 0.000 2.252 533 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 533 I C 2.526 178.642 176.117 -0.001 0.000 1.102 533 I CA 0.830 62.130 61.300 -0.001 0.000 1.385 533 I CB -0.668 37.332 38.000 -0.001 0.000 1.064 533 I HN -0.081 nan 8.210 nan 0.000 0.414 534 L N 1.102 122.325 121.223 -0.001 0.000 2.046 534 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 534 L C 2.361 179.230 176.870 -0.002 0.000 1.077 534 L CA 1.895 56.735 54.840 -0.001 0.000 0.747 534 L CB -0.672 41.387 42.059 -0.001 0.000 0.896 534 L HN 0.210 nan 8.230 nan 0.000 0.432 535 E N -0.680 119.520 120.200 -0.001 0.000 2.085 535 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 535 E C 2.133 178.732 176.600 -0.001 0.000 0.994 535 E CA 1.444 57.843 56.400 -0.001 0.000 0.801 535 E CB -0.400 29.300 29.700 0.000 0.000 0.743 535 E HN 0.421 nan 8.360 nan 0.000 0.453 536 L N 1.664 122.886 121.223 -0.002 0.000 2.093 536 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 536 L C 1.864 178.732 176.870 -0.003 0.000 1.085 536 L CA 1.767 56.605 54.840 -0.002 0.000 0.755 536 L CB -0.126 41.931 42.059 -0.002 0.000 0.904 536 L HN -0.098 nan 8.230 nan 0.000 0.435 537 K N -0.388 120.010 120.400 -0.003 0.000 2.057 537 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 537 K C 1.892 178.489 176.600 -0.005 0.000 1.049 537 K CA 1.789 58.074 56.287 -0.004 0.000 0.931 537 K CB -0.181 32.316 32.500 -0.004 0.000 0.714 537 K HN 0.482 nan 8.250 nan 0.000 0.440 538 E N 0.850 121.047 120.200 -0.004 0.000 2.153 538 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 538 E C 1.805 178.402 176.600 -0.005 0.000 0.988 538 E CA 1.045 57.442 56.400 -0.004 0.000 0.811 538 E CB 0.047 29.745 29.700 -0.003 0.000 0.746 538 E HN 0.254 nan 8.360 nan 0.000 0.466 539 K N 0.349 120.747 120.400 -0.004 0.000 2.103 539 K HA -0.009 4.311 4.320 -0.000 0.000 0.204 539 K C 2.002 178.599 176.600 -0.005 0.000 1.052 539 K CA 0.816 57.100 56.287 -0.004 0.000 0.945 539 K CB 0.141 32.639 32.500 -0.003 0.000 0.722 539 K HN 0.126 nan 8.250 nan 0.000 0.443 540 I N 0.468 121.035 120.570 -0.006 0.000 2.852 540 I HA -0.140 4.030 4.170 -0.000 0.000 0.264 540 I C 2.518 178.630 176.117 -0.008 0.000 1.179 540 I CA 0.384 61.680 61.300 -0.007 0.000 1.480 540 I CB -0.083 37.913 38.000 -0.006 0.000 1.111 540 I HN 0.161 nan 8.210 nan 0.000 0.441 541 Q N 1.977 121.771 119.800 -0.009 0.000 2.156 541 Q HA -0.224 4.116 4.340 -0.000 0.000 0.211 541 Q C -0.632 175.360 176.000 -0.013 0.000 0.995 541 Q CA 2.416 58.213 55.803 -0.011 0.000 0.877 541 Q CB -0.795 27.937 28.738 -0.010 0.000 0.920 541 Q HN 0.292 nan 8.270 nan 0.000 0.416 542 P HA -0.212 nan 4.420 nan 0.000 0.215 542 P C 0.582 177.874 177.300 -0.013 0.000 1.157 542 P CA 2.013 65.106 63.100 -0.012 0.000 0.868 542 P CB -0.250 31.444 31.700 -0.010 0.000 0.788 543 E N -0.583 119.610 120.200 -0.012 0.000 2.150 543 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 543 E C 1.707 178.298 176.600 -0.014 0.000 0.985 543 E CA 1.027 57.420 56.400 -0.012 0.000 0.814 543 E CB -0.801 28.893 29.700 -0.010 0.000 0.752 543 E HN 0.107 nan 8.360 nan 0.000 0.466 544 I N 1.546 122.108 120.570 -0.015 0.000 2.252 544 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 544 I C 2.560 178.664 176.117 -0.022 0.000 1.102 544 I CA 0.955 62.245 61.300 -0.017 0.000 1.385 544 I CB -0.931 37.060 38.000 -0.015 0.000 1.064 544 I HN 0.221 nan 8.210 nan 0.000 0.414 545 L N 0.376 121.585 121.223 -0.023 0.000 2.191 545 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 545 L C 2.510 179.360 176.870 -0.032 0.000 1.103 545 L CA 1.030 55.852 54.840 -0.030 0.000 0.769 545 L CB -0.414 41.628 42.059 -0.028 0.000 0.908 545 L HN 0.221 nan 8.230 nan 0.000 0.438 546 E N 0.560 120.745 120.200 -0.025 0.000 2.072 546 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 546 E C 2.021 178.605 176.600 -0.026 0.000 0.985 546 E CA 1.221 57.607 56.400 -0.024 0.000 0.801 546 E CB -0.083 29.608 29.700 -0.016 0.000 0.750 546 E HN 0.178 nan 8.360 nan 0.000 0.452 547 L N 0.457 121.666 121.223 -0.024 0.000 2.083 547 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 547 L C 2.349 179.199 176.870 -0.035 0.000 1.083 547 L CA 1.335 56.161 54.840 -0.024 0.000 0.752 547 L CB -0.602 41.445 42.059 -0.020 0.000 0.899 547 L HN 0.250 nan 8.230 nan 0.000 0.433 548 I N -0.653 119.893 120.570 -0.041 0.000 2.226 548 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 548 I C 2.583 178.656 176.117 -0.074 0.000 1.100 548 I CA 1.239 62.506 61.300 -0.055 0.000 1.374 548 I CB -0.387 37.580 38.000 -0.055 0.000 1.057 548 I HN 0.309 nan 8.210 nan 0.000 0.413 549 K N 1.164 121.522 120.400 -0.069 0.000 2.032 549 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 549 K C 2.151 178.697 176.600 -0.091 0.000 1.048 549 K CA 1.712 57.947 56.287 -0.086 0.000 0.927 549 K CB -0.112 32.348 32.500 -0.067 0.000 0.712 549 K HN 0.320 nan 8.250 nan 0.000 0.441 550 Q N 0.105 119.870 119.800 -0.058 0.000 2.096 550 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 550 Q C 2.315 178.279 176.000 -0.060 0.000 0.982 550 Q CA 1.652 57.430 55.803 -0.042 0.000 0.850 550 Q CB -0.030 28.699 28.738 -0.016 0.000 0.901 550 Q HN 0.408 nan 8.270 nan 0.000 0.422 551 Q N 0.427 120.188 119.800 -0.064 0.000 2.079 551 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 551 Q C 1.938 177.874 176.000 -0.108 0.000 0.974 551 Q CA 1.120 56.883 55.803 -0.067 0.000 0.840 551 Q CB 0.141 28.847 28.738 -0.053 0.000 0.898 551 Q HN 0.264 nan 8.270 nan 0.000 0.430 552 R N 0.309 120.723 120.500 -0.143 0.000 2.081 552 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 552 R C 2.499 178.634 176.300 -0.275 0.000 1.131 552 R CA 0.884 56.856 56.100 -0.214 0.000 0.960 552 R CB -0.861 29.305 30.300 -0.224 0.000 0.856 552 R HN 0.352 nan 8.270 nan 0.000 0.436 553 L N 1.031 122.099 121.223 -0.259 0.000 2.056 553 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 553 L C 2.033 178.752 176.870 -0.252 0.000 1.078 553 L CA 1.066 55.697 54.840 -0.349 0.000 0.749 553 L CB -0.577 41.216 42.059 -0.444 0.000 0.901 553 L HN 0.175 nan 8.230 nan 0.000 0.433 554 N N -0.012 118.607 118.700 -0.135 0.000 2.166 554 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 554 N C 1.944 177.407 175.510 -0.079 0.000 1.019 554 N CA 0.981 53.997 53.050 -0.056 0.000 0.856 554 N CB -0.192 38.278 38.487 -0.027 0.000 0.993 554 N HN 0.254 nan 8.380 nan 0.000 0.426 555 R N 0.977 121.398 120.500 -0.132 0.000 2.075 555 R HA 0.065 4.405 4.340 -0.000 0.000 0.232 555 R C 2.350 178.535 176.300 -0.192 0.000 1.126 555 R CA 0.362 56.382 56.100 -0.133 0.000 0.963 555 R CB -0.848 29.358 30.300 -0.158 0.000 0.858 555 R HN 0.314 nan 8.270 nan 0.000 0.435 556 L N 0.286 121.294 121.223 -0.359 0.000 2.046 556 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 556 L C 2.481 179.290 176.870 -0.102 0.000 1.077 556 L CA 1.121 55.674 54.840 -0.479 0.000 0.747 556 L CB -0.650 41.047 42.059 -0.604 0.000 0.896 556 L HN -0.045 nan 8.230 nan 0.000 0.432 557 V N 0.049 119.931 119.914 -0.054 0.000 2.392 557 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 557 V C 2.351 178.496 176.094 0.086 0.000 1.059 557 V CA 1.829 64.166 62.300 0.062 0.000 1.051 557 V CB -0.492 31.378 31.823 0.078 0.000 0.658 557 V HN 0.480 nan 8.190 nan 0.000 0.455 558 E N -0.134 120.097 120.200 0.052 0.000 2.150 558 E HA 0.187 4.537 4.350 -0.000 0.000 0.193 558 E C 1.183 177.855 176.600 0.119 0.000 0.985 558 E CA 0.594 57.031 56.400 0.061 0.000 0.814 558 E CB -0.109 29.611 29.700 0.033 0.000 0.752 558 E HN 0.674 nan 8.360 nan 0.000 0.466 559 G N 0.864 109.783 108.800 0.199 0.000 2.758 559 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 559 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 559 G C -0.135 174.967 174.900 0.338 0.000 1.389 559 G CA -0.254 45.075 45.100 0.381 0.000 0.845 559 G HN 0.263 nan 8.290 nan 0.000 0.572 560 T N -2.550 112.242 114.554 0.396 0.000 2.896 560 T HA 0.627 4.977 4.350 -0.000 0.000 0.297 560 T C -0.100 174.471 174.700 -0.215 0.000 1.108 560 T CA -0.039 62.084 62.100 0.037 0.000 1.004 560 T CB 1.914 70.760 68.868 -0.036 0.000 1.159 560 T HN 2.134 nan 8.240 nan 0.000 0.499 561 C N 3.048 122.157 119.300 -0.319 0.000 2.295 561 C HA 0.820 5.280 4.460 -0.000 0.000 0.331 561 C C -0.832 173.890 174.990 -0.447 0.000 1.280 561 C CA -0.740 58.140 59.018 -0.231 0.000 1.746 561 C CB -1.899 25.791 27.740 -0.083 0.000 2.328 561 C HN 0.714 nan 8.230 nan 0.000 0.521 562 F N 3.753 123.551 119.950 -0.253 0.000 2.541 562 F HA 0.627 5.154 4.527 -0.000 0.000 0.331 562 F C 0.440 176.275 175.800 0.058 0.000 1.057 562 F CA -0.763 57.098 58.000 -0.232 0.000 0.975 562 F CB 1.111 39.713 39.000 -0.664 0.000 1.246 562 F HN 0.493 nan 8.300 nan 0.000 0.484 563 R N 2.143 122.833 120.500 0.317 0.000 2.360 563 R HA 0.365 4.705 4.340 -0.000 0.000 0.318 563 R C -0.967 175.418 176.300 0.142 0.000 0.950 563 R CA -0.709 55.454 56.100 0.104 0.000 0.837 563 R CB 0.769 31.059 30.300 -0.017 0.000 1.165 563 R HN 0.650 nan 8.270 nan 0.000 0.458 564 K N 4.115 124.596 120.400 0.135 0.000 2.440 564 K HA 0.035 4.355 4.320 -0.000 0.000 0.270 564 K C 0.149 176.746 176.600 -0.004 0.000 0.980 564 K CA -0.011 56.316 56.287 0.066 0.000 0.953 564 K CB 0.388 32.852 32.500 -0.060 0.000 0.925 564 K HN 0.518 nan 8.250 nan 0.000 0.497 565 L N -0.106 121.122 121.223 0.009 0.000 2.292 565 L HA 0.343 4.683 4.340 -0.000 0.000 0.284 565 L C -0.606 176.250 176.870 -0.024 0.000 1.065 565 L CA -0.616 54.227 54.840 0.006 0.000 0.806 565 L CB 0.773 42.859 42.059 0.046 0.000 1.175 565 L HN 0.764 nan 8.230 nan 0.000 0.431 566 N N 1.469 120.151 118.700 -0.029 0.000 2.727 566 N HA -0.170 4.570 4.740 -0.000 0.000 0.251 566 N C -0.312 175.169 175.510 -0.048 0.000 1.040 566 N CA 0.417 53.447 53.050 -0.034 0.000 0.712 566 N CB -0.528 37.943 38.487 -0.026 0.000 0.912 566 N HN 0.923 nan 8.380 nan 0.000 0.545 567 A N 1.022 123.806 122.820 -0.061 0.000 2.309 567 A HA 0.736 5.056 4.320 -0.000 0.000 0.298 567 A C 0.562 178.119 177.584 -0.046 0.000 1.165 567 A CA -0.033 51.965 52.037 -0.065 0.000 0.821 567 A CB 0.896 19.845 19.000 -0.085 0.000 1.102 567 A HN 0.401 nan 8.150 nan 0.000 0.500 568 R N 0.497 120.976 120.500 -0.035 0.000 2.929 568 R HA 0.562 4.902 4.340 -0.000 0.000 0.259 568 R C -0.747 175.545 176.300 -0.014 0.000 1.141 568 R CA -1.356 54.731 56.100 -0.022 0.000 0.991 568 R CB 0.337 30.625 30.300 -0.020 0.000 1.287 568 R HN 0.594 nan 8.270 nan 0.000 0.450 569 R N 2.772 123.267 120.500 -0.009 0.000 2.711 569 R HA -0.228 4.112 4.340 -0.000 0.000 0.253 569 R C -0.105 176.195 176.300 -0.001 0.000 0.879 569 R CA 1.308 57.405 56.100 -0.005 0.000 0.686 569 R CB -1.585 28.709 30.300 -0.010 0.000 1.618 569 R HN 0.889 nan 8.270 nan 0.000 0.525 570 R N -1.921 118.583 120.500 0.008 0.000 3.932 570 R HA -0.296 4.044 4.340 -0.000 0.000 0.318 570 R C -0.700 175.614 176.300 0.023 0.000 1.219 570 R CA 1.736 57.846 56.100 0.017 0.000 0.889 570 R CB -1.826 28.481 30.300 0.012 0.000 1.309 570 R HN 0.693 nan 8.270 nan 0.000 0.537 571 Q N 1.751 121.559 119.800 0.014 0.000 2.261 571 Q HA 0.231 4.571 4.340 -0.000 0.000 0.252 571 Q C -0.385 175.640 176.000 0.042 0.000 0.915 571 Q CA -0.655 55.158 55.803 0.017 0.000 0.915 571 Q CB 0.974 29.702 28.738 -0.016 0.000 1.204 571 Q HN 0.068 nan 8.270 nan 0.000 0.421 572 D N 2.396 122.849 120.400 0.089 0.000 2.493 572 D HA -0.060 4.580 4.640 -0.000 0.000 0.240 572 D C 0.432 176.771 176.300 0.065 0.000 1.142 572 D CA 0.563 54.646 54.000 0.138 0.000 0.872 572 D CB 0.941 41.870 40.800 0.215 0.000 1.173 572 D HN 0.439 nan 8.370 nan 0.000 0.467 573 K N 1.320 121.733 120.400 0.021 0.000 2.296 573 K HA 0.019 4.339 4.320 -0.000 0.000 0.200 573 K C 0.197 176.558 176.600 -0.398 0.000 1.048 573 K CA 0.611 56.755 56.287 -0.237 0.000 0.966 573 K CB 0.262 32.519 32.500 -0.404 0.000 0.754 573 K HN 0.311 nan 8.250 nan 0.000 0.466 574 F N 0.305 120.359 119.950 0.174 0.000 2.538 574 F HA 0.409 4.936 4.527 -0.000 0.000 0.325 574 F C -0.018 175.979 175.800 0.330 0.000 1.066 574 F CA -1.243 56.896 58.000 0.232 0.000 0.946 574 F CB 1.343 40.427 39.000 0.139 0.000 1.199 574 F HN -0.007 nan 8.300 nan 0.000 0.473 575 W N 1.986 123.444 121.300 0.263 0.000 3.018 575 W HA 0.674 5.334 4.660 -0.000 0.000 0.352 575 W C -2.383 174.316 176.519 0.299 0.000 1.230 575 W CA -1.806 55.644 57.345 0.175 0.000 1.162 575 W CB 0.788 30.254 29.460 0.011 0.000 1.483 575 W HN 0.659 nan 8.180 nan 0.000 0.584 576 Y N -0.316 120.106 120.300 0.202 0.000 2.609 576 Y HA 0.764 5.314 4.550 -0.000 0.000 0.342 576 Y C -1.407 174.561 175.900 0.114 0.000 1.058 576 Y CA -1.537 56.576 58.100 0.021 0.000 1.055 576 Y CB 1.572 40.089 38.460 0.096 0.000 1.292 576 Y HN 0.783 nan 8.280 nan 0.000 0.476 577 C N 2.888 122.338 119.300 0.250 0.000 2.880 577 C HA 0.904 5.364 4.460 -0.000 0.000 0.320 577 C C -1.332 174.078 174.990 0.700 0.000 1.176 577 C CA -0.529 58.711 59.018 0.369 0.000 1.390 577 C CB 1.321 29.159 27.740 0.162 0.000 1.846 577 C HN 1.187 nan 8.230 nan 0.000 0.478 578 R N 5.266 126.181 120.500 0.691 0.000 2.668 578 R HA 0.672 5.012 4.340 -0.000 0.000 0.272 578 R C -1.925 174.661 176.300 0.477 0.000 1.019 578 R CA -0.860 55.594 56.100 0.591 0.000 0.894 578 R CB 1.273 31.848 30.300 0.458 0.000 1.228 578 R HN 0.651 nan 8.270 nan 0.000 0.460 579 L N 3.034 124.448 121.223 0.318 0.000 2.312 579 L HA 0.351 4.691 4.340 -0.000 0.000 0.281 579 L C 0.029 177.055 176.870 0.261 0.000 1.070 579 L CA 0.042 55.020 54.840 0.229 0.000 0.805 579 L CB 1.794 43.886 42.059 0.056 0.000 1.174 579 L HN 1.051 nan 8.230 nan 0.000 0.434 580 S N 5.489 121.364 115.700 0.291 0.000 2.568 580 S HA 0.171 4.641 4.470 -0.000 0.000 0.282 580 S C -1.516 173.223 174.600 0.231 0.000 1.338 580 S CA -0.848 57.524 58.200 0.286 0.000 1.045 580 S CB 0.298 63.662 63.200 0.273 0.000 0.873 580 S HN 0.662 nan 8.310 nan 0.000 0.516 581 P HA -0.163 nan 4.420 nan 0.000 0.223 581 P C 0.724 178.007 177.300 -0.028 0.000 1.144 581 P CA 1.203 64.362 63.100 0.099 0.000 0.783 581 P CB -0.176 31.553 31.700 0.048 0.000 0.771 582 N N -0.808 117.886 118.700 -0.011 0.000 2.325 582 N HA -0.132 4.608 4.740 -0.000 0.000 0.182 582 N C 0.189 175.627 175.510 -0.119 0.000 1.088 582 N CA 0.155 53.124 53.050 -0.135 0.000 0.879 582 N CB -1.121 37.347 38.487 -0.032 0.000 0.983 582 N HN 0.306 nan 8.380 nan 0.000 0.471 583 H N -0.896 118.193 119.070 0.032 0.000 2.999 583 H HA -0.079 4.477 4.556 -0.000 0.000 0.262 583 H C 0.254 175.593 175.328 0.018 0.000 1.240 583 H CA 0.736 56.794 56.048 0.018 0.000 1.115 583 H CB -1.280 28.480 29.762 -0.003 0.000 1.274 583 H HN 0.317 nan 8.280 nan 0.000 0.358 584 K N 0.163 120.644 120.400 0.134 0.000 2.399 584 K HA 0.322 4.642 4.320 -0.000 0.000 0.196 584 K C 0.227 176.854 176.600 0.045 0.000 1.117 584 K CA 0.669 57.002 56.287 0.077 0.000 0.965 584 K CB 1.632 34.166 32.500 0.056 0.000 0.983 584 K HN -0.022 nan 8.250 nan 0.000 0.531 585 V N 1.721 121.661 119.914 0.044 0.000 3.007 585 V HA 0.366 4.486 4.120 -0.000 0.000 0.311 585 V C -1.054 175.025 176.094 -0.026 0.000 1.120 585 V CA -0.973 61.303 62.300 -0.039 0.000 0.980 585 V CB 2.366 34.102 31.823 -0.145 0.000 1.033 585 V HN 0.044 nan 8.190 nan 0.000 0.429 586 L N 3.791 124.997 121.223 -0.028 0.000 2.287 586 L HA 0.565 4.905 4.340 -0.000 0.000 0.287 586 L C -0.425 176.508 176.870 0.105 0.000 1.022 586 L CA -0.501 54.418 54.840 0.131 0.000 0.814 586 L CB 0.918 43.105 42.059 0.213 0.000 1.217 586 L HN 0.610 nan 8.230 nan 0.000 0.420 587 H N 3.580 122.848 119.070 0.330 0.000 2.458 587 H HA 0.478 5.034 4.556 -0.000 0.000 0.330 587 H C -1.071 174.478 175.328 0.367 0.000 1.111 587 H CA -0.262 55.967 56.048 0.301 0.000 1.245 587 H CB 1.839 31.766 29.762 0.275 0.000 1.456 587 H HN 0.532 nan 8.280 nan 0.000 0.488 588 Y N -0.261 120.100 120.300 0.102 0.000 2.655 588 Y HA 0.698 5.248 4.550 -0.000 0.000 0.336 588 Y C -0.360 175.321 175.900 -0.365 0.000 1.154 588 Y CA -1.066 56.894 58.100 -0.235 0.000 1.055 588 Y CB 1.301 39.821 38.460 0.100 0.000 1.295 588 Y HN 0.849 nan 8.280 nan 0.000 0.465 589 G N 0.302 108.810 108.800 -0.487 0.000 2.316 589 G HA2 0.311 4.271 3.960 -0.000 0.000 0.296 589 G HA3 0.311 4.271 3.960 -0.000 0.000 0.296 589 G C -2.078 172.834 174.900 0.021 0.000 1.399 589 G CA -1.031 43.940 45.100 -0.215 0.000 0.833 589 G HN 0.647 nan 8.290 nan 0.000 0.565 590 D N -0.547 119.908 120.400 0.092 0.000 2.360 590 D HA 0.596 5.236 4.640 -0.000 0.000 0.242 590 D C 0.297 176.587 176.300 -0.016 0.000 1.184 590 D CA 0.385 54.450 54.000 0.108 0.000 0.930 590 D CB 1.427 42.286 40.800 0.098 0.000 1.161 590 D HN 0.289 nan 8.370 nan 0.000 0.447 591 L N 0.308 121.557 121.223 0.044 0.000 2.303 591 L HA 0.321 4.661 4.340 -0.000 0.000 0.256 591 L C -0.333 176.566 176.870 0.049 0.000 1.034 591 L CA -0.813 54.038 54.840 0.018 0.000 0.832 591 L CB 1.923 44.091 42.059 0.182 0.000 1.403 591 L HN 0.097 nan 8.230 nan 0.000 0.419 592 E N 1.473 121.708 120.200 0.058 0.000 2.255 592 E HA 0.215 4.565 4.350 -0.000 0.000 0.245 592 E C -1.243 175.391 176.600 0.057 0.000 0.909 592 E CA -0.508 55.966 56.400 0.123 0.000 0.747 592 E CB 1.586 31.373 29.700 0.145 0.000 1.215 592 E HN 0.288 nan 8.360 nan 0.000 0.424 593 E N 1.353 121.587 120.200 0.056 0.000 2.003 593 E HA 0.185 4.535 4.350 -0.000 0.000 0.279 593 E C -0.817 175.763 176.600 -0.032 0.000 1.132 593 E CA 0.142 56.480 56.400 -0.103 0.000 0.888 593 E CB 0.303 29.774 29.700 -0.381 0.000 1.056 593 E HN 0.147 nan 8.360 nan 0.000 0.399 594 S N 3.685 119.363 115.700 -0.037 0.000 2.671 594 S HA 0.392 4.862 4.470 -0.000 0.000 0.299 594 S C -1.878 172.705 174.600 -0.029 0.000 1.116 594 S CA -1.241 56.952 58.200 -0.011 0.000 0.912 594 S CB 1.413 64.619 63.200 0.011 0.000 1.130 594 S HN 0.331 nan 8.310 nan 0.000 0.501 595 P HA -0.071 nan 4.420 nan 0.000 0.218 595 P C 1.000 178.287 177.300 -0.022 0.000 1.148 595 P CA 1.087 64.176 63.100 -0.019 0.000 0.822 595 P CB 0.233 31.928 31.700 -0.007 0.000 0.784 596 Q N -1.014 118.776 119.800 -0.016 0.000 1.994 596 Q HA 0.171 4.511 4.340 -0.000 0.000 0.198 596 Q C 1.511 177.496 176.000 -0.025 0.000 0.976 596 Q CA 1.732 57.525 55.803 -0.016 0.000 0.828 596 Q CB -0.917 27.817 28.738 -0.007 0.000 0.894 596 Q HN 0.277 nan 8.270 nan 0.000 0.432 597 G N -0.646 108.137 108.800 -0.029 0.000 3.008 597 G HA2 0.446 4.406 3.960 -0.000 0.000 0.148 597 G HA3 0.446 4.406 3.960 -0.000 0.000 0.148 597 G C -1.430 173.438 174.900 -0.054 0.000 1.184 597 G CA -0.099 44.976 45.100 -0.042 0.000 1.087 597 G HN 0.167 nan 8.290 nan 0.000 0.602 598 E N -0.259 119.912 120.200 -0.048 0.000 3.124 598 E HA 0.338 4.688 4.350 -0.000 0.000 0.331 598 E C -0.440 176.139 176.600 -0.036 0.000 1.139 598 E CA -0.709 55.661 56.400 -0.050 0.000 0.949 598 E CB 0.393 30.041 29.700 -0.086 0.000 1.423 598 E HN 0.785 nan 8.360 nan 0.000 0.388 599 V N 0.441 120.352 119.914 -0.005 0.000 2.493 599 V HA 0.323 4.443 4.120 -0.000 0.000 0.292 599 V C -2.150 173.937 176.094 -0.011 0.000 1.016 599 V CA -1.233 61.070 62.300 0.006 0.000 1.097 599 V CB -0.205 31.651 31.823 0.054 0.000 0.947 599 V HN 0.397 nan 8.190 nan 0.000 0.479 600 P HA 0.388 nan 4.420 nan 0.000 0.293 600 P C -1.236 176.101 177.300 0.061 0.000 1.313 600 P CA -0.035 63.053 63.100 -0.020 0.000 0.787 600 P CB 0.704 32.319 31.700 -0.142 0.000 0.910 601 H N -0.160 119.024 119.070 0.191 0.000 2.762 601 H HA 0.469 5.025 4.556 -0.000 0.000 0.310 601 H C -0.366 175.043 175.328 0.135 0.000 1.004 601 H CA -0.955 55.172 56.048 0.132 0.000 1.267 601 H CB 0.176 29.991 29.762 0.088 0.000 1.437 601 H HN 0.145 nan 8.280 nan 0.000 0.498 602 D N 2.226 122.764 120.400 0.231 0.000 2.361 602 D HA 0.194 4.834 4.640 -0.000 0.000 0.239 602 D C 0.123 176.480 176.300 0.095 0.000 1.200 602 D CA 0.050 54.129 54.000 0.131 0.000 0.915 602 D CB 1.366 42.221 40.800 0.092 0.000 1.170 602 D HN 0.562 nan 8.370 nan 0.000 0.444 603 S N -0.297 115.406 115.700 0.006 0.000 2.776 603 S HA 0.329 4.799 4.470 -0.000 0.000 0.306 603 S C 1.674 176.249 174.600 -0.042 0.000 1.114 603 S CA -0.802 57.392 58.200 -0.010 0.000 0.973 603 S CB 0.986 64.169 63.200 -0.029 0.000 1.250 603 S HN 0.344 nan 8.310 nan 0.000 0.549 604 L N 0.597 121.798 121.223 -0.036 0.000 1.970 604 L HA -0.073 4.267 4.340 -0.000 0.000 0.212 604 L C 1.456 178.291 176.870 -0.058 0.000 1.071 604 L CA 1.348 56.168 54.840 -0.033 0.000 0.751 604 L CB -0.281 41.765 42.059 -0.021 0.000 0.889 604 L HN 0.615 nan 8.230 nan 0.000 0.432 605 Q N 0.525 120.279 119.800 -0.077 0.000 2.300 605 Q HA -0.090 4.250 4.340 -0.000 0.000 0.262 605 Q C 0.232 176.048 176.000 -0.307 0.000 1.109 605 Q CA 0.114 55.857 55.803 -0.100 0.000 0.905 605 Q CB 0.598 29.318 28.738 -0.029 0.000 1.280 605 Q HN 0.151 nan 8.270 nan 0.000 0.426 606 D N 2.932 123.151 120.400 -0.303 0.000 2.457 606 D HA 0.123 4.763 4.640 -0.000 0.000 0.254 606 D C -0.470 175.582 176.300 -0.413 0.000 1.097 606 D CA 0.546 54.299 54.000 -0.412 0.000 0.870 606 D CB 0.741 41.470 40.800 -0.118 0.000 1.253 606 D HN 0.445 nan 8.370 nan 0.000 0.500 607 K N -0.064 120.248 120.400 -0.148 0.000 2.433 607 K HA 0.598 4.918 4.320 -0.000 0.000 0.252 607 K C -0.995 175.683 176.600 0.130 0.000 1.015 607 K CA -0.836 55.456 56.287 0.007 0.000 0.860 607 K CB 2.845 35.285 32.500 -0.100 0.000 1.359 607 K HN -0.136 nan 8.250 nan 0.000 0.452 608 L N 2.093 123.321 121.223 0.008 0.000 2.617 608 L HA 0.349 4.689 4.340 -0.000 0.000 0.259 608 L C -2.863 173.899 176.870 -0.180 0.000 0.995 608 L CA -1.800 52.904 54.840 -0.226 0.000 0.899 608 L CB 2.004 43.828 42.059 -0.391 0.000 1.181 608 L HN 0.330 nan 8.230 nan 0.000 0.437 609 P HA 0.072 nan 4.420 nan 0.000 0.268 609 P C 0.889 178.155 177.300 -0.056 0.000 1.205 609 P CA -0.272 62.788 63.100 -0.066 0.000 0.771 609 P CB 1.369 33.055 31.700 -0.023 0.000 0.858 610 V N 3.548 123.452 119.914 -0.017 0.000 2.295 610 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 610 V C 2.347 178.451 176.094 0.017 0.000 1.049 610 V CA 2.612 64.914 62.300 0.003 0.000 1.024 610 V CB -1.655 30.181 31.823 0.021 0.000 0.648 610 V HN 0.665 nan 8.190 nan 0.000 0.447 611 A N -0.372 122.461 122.820 0.023 0.000 2.084 611 A HA -0.263 4.057 4.320 -0.000 0.000 0.221 611 A C 1.734 179.344 177.584 0.044 0.000 1.161 611 A CA 2.045 54.100 52.037 0.031 0.000 0.653 611 A CB -0.488 18.530 19.000 0.030 0.000 0.802 611 A HN 0.597 nan 8.150 nan 0.000 0.457 612 D N -0.761 119.670 120.400 0.051 0.000 2.349 612 D HA 0.205 4.845 4.640 -0.000 0.000 0.214 612 D C 0.191 176.576 176.300 0.141 0.000 1.063 612 D CA 0.003 54.060 54.000 0.096 0.000 0.847 612 D CB 0.095 40.972 40.800 0.127 0.000 0.933 612 D HN 0.445 nan 8.370 nan 0.000 0.513 613 I N 1.083 121.711 120.570 0.097 0.000 2.496 613 I HA 0.039 4.209 4.170 -0.000 0.000 0.285 613 I C 1.591 177.771 176.117 0.105 0.000 1.080 613 I CA 0.141 61.515 61.300 0.124 0.000 1.404 613 I CB 1.396 39.441 38.000 0.074 0.000 1.403 613 I HN -0.328 nan 8.210 nan 0.000 0.539 614 K N 4.380 124.852 120.400 0.120 0.000 2.370 614 K HA 0.438 4.758 4.320 -0.000 0.000 0.194 614 K C 0.020 176.660 176.600 0.067 0.000 1.070 614 K CA 0.139 56.473 56.287 0.079 0.000 0.998 614 K CB 0.701 33.242 32.500 0.068 0.000 0.911 614 K HN 0.796 nan 8.250 nan 0.000 0.533 615 A N -0.198 122.673 122.820 0.084 0.000 2.567 615 A HA 0.506 4.826 4.320 -0.000 0.000 0.291 615 A C -1.800 175.839 177.584 0.092 0.000 1.048 615 A CA -0.715 51.365 52.037 0.071 0.000 0.661 615 A CB 1.427 20.463 19.000 0.060 0.000 1.288 615 A HN -0.122 nan 8.150 nan 0.000 0.424 616 V N 1.056 121.017 119.914 0.078 0.000 2.525 616 V HA 0.664 4.784 4.120 -0.000 0.000 0.299 616 V C -0.101 176.053 176.094 0.100 0.000 1.034 616 V CA -0.339 62.021 62.300 0.100 0.000 0.863 616 V CB 1.326 33.181 31.823 0.054 0.000 0.999 616 V HN 1.576 nan 8.190 nan 0.000 0.423 617 V N 1.866 121.867 119.914 0.145 0.000 2.919 617 V HA 1.048 5.168 4.120 -0.000 0.000 0.316 617 V C -0.107 176.112 176.094 0.208 0.000 1.077 617 V CA -0.322 62.063 62.300 0.142 0.000 0.977 617 V CB 2.061 33.960 31.823 0.126 0.000 1.039 617 V HN 0.983 nan 8.190 nan 0.000 0.441 618 T N -0.705 113.964 114.554 0.193 0.000 2.883 618 T HA 0.852 5.202 4.350 -0.000 0.000 0.296 618 T C 0.622 175.431 174.700 0.182 0.000 1.117 618 T CA 0.328 62.587 62.100 0.266 0.000 1.006 618 T CB 1.104 70.163 68.868 0.318 0.000 1.191 618 T HN 2.670 nan 8.240 nan 0.000 0.508 619 G N 1.845 110.746 108.800 0.168 0.000 2.596 619 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.295 619 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.295 619 G C 0.705 175.619 174.900 0.023 0.000 1.240 619 G CA 0.551 45.691 45.100 0.067 0.000 0.985 619 G HN 1.003 nan 8.290 nan 0.000 0.555 620 K N 0.795 121.203 120.400 0.013 0.000 2.442 620 K HA -0.053 4.267 4.320 -0.000 0.000 0.199 620 K C 1.613 178.225 176.600 0.020 0.000 1.044 620 K CA 1.262 57.550 56.287 0.002 0.000 0.941 620 K CB -0.117 32.386 32.500 0.004 0.000 0.759 620 K HN 0.437 nan 8.250 nan 0.000 0.472 621 D N 0.394 120.821 120.400 0.045 0.000 2.347 621 D HA -0.043 4.597 4.640 -0.000 0.000 0.215 621 D C 0.275 176.623 176.300 0.079 0.000 0.976 621 D CA 0.447 54.482 54.000 0.058 0.000 0.884 621 D CB -0.079 40.764 40.800 0.071 0.000 0.915 621 D HN 0.127 nan 8.370 nan 0.000 0.526 622 C N 2.961 122.311 119.300 0.084 0.000 2.585 622 C HA 0.074 4.534 4.460 -0.000 0.000 0.406 622 C C -0.225 174.856 174.990 0.152 0.000 1.312 622 C CA -1.282 57.829 59.018 0.155 0.000 1.924 622 C CB 1.208 29.006 27.740 0.097 0.000 2.578 622 C HN 0.266 nan 8.230 nan 0.000 0.580 623 P HA -0.164 nan 4.420 nan 0.000 0.216 623 P C 0.326 177.721 177.300 0.159 0.000 1.150 623 P CA 1.555 64.735 63.100 0.132 0.000 0.843 623 P CB -0.177 31.569 31.700 0.077 0.000 0.787 635 K N 0.850 121.240 120.400 -0.018 0.000 2.585 635 K HA 0.325 4.645 4.320 -0.000 0.000 0.210 635 K C 0.672 177.256 176.600 -0.027 0.000 1.504 635 K CA 0.781 57.054 56.287 -0.023 0.000 1.029 635 K CB 0.188 32.677 32.500 -0.018 0.000 1.332 635 K HN 0.494 nan 8.250 nan 0.000 0.569 636 E N 0.685 120.874 120.200 -0.018 0.000 2.265 636 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 636 E C 1.651 178.239 176.600 -0.020 0.000 0.996 636 E CA 1.498 57.887 56.400 -0.017 0.000 0.832 636 E CB 0.025 29.723 29.700 -0.003 0.000 0.756 636 E HN 0.302 nan 8.360 nan 0.000 0.491 637 V N -1.500 118.404 119.914 -0.017 0.000 2.788 637 V HA -0.092 4.028 4.120 -0.000 0.000 0.251 637 V C 1.981 178.055 176.094 -0.033 0.000 1.068 637 V CA 0.613 62.907 62.300 -0.010 0.000 1.090 637 V CB -0.308 31.511 31.823 -0.007 0.000 0.710 637 V HN 0.141 nan 8.190 nan 0.000 0.467 638 L N 1.123 122.317 121.223 -0.050 0.000 2.013 638 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 638 L C 2.809 179.635 176.870 -0.075 0.000 1.073 638 L CA 2.547 57.353 54.840 -0.056 0.000 0.753 638 L CB -1.448 40.583 42.059 -0.047 0.000 0.890 638 L HN 0.527 nan 8.230 nan 0.000 0.432 639 E N -0.611 119.516 120.200 -0.123 0.000 2.338 639 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 639 E C 1.753 178.040 176.600 -0.521 0.000 1.007 639 E CA 0.504 56.743 56.400 -0.269 0.000 0.849 639 E CB 0.047 29.625 29.700 -0.203 0.000 0.774 639 E HN 0.492 nan 8.360 nan 0.000 0.506 640 L N -0.148 120.950 121.223 -0.208 0.000 2.808 640 L HA 0.315 4.655 4.340 -0.000 0.000 0.246 640 L C 0.531 177.605 176.870 0.341 0.000 1.153 640 L CA -0.520 54.315 54.840 -0.007 0.000 0.956 640 L CB 0.547 42.670 42.059 0.106 0.000 1.270 640 L HN -0.078 nan 8.230 nan 0.000 0.528 641 A N 1.314 124.282 122.820 0.246 0.000 2.309 641 A HA 0.695 5.015 4.320 -0.000 0.000 0.298 641 A C -0.741 177.154 177.584 0.519 0.000 1.165 641 A CA -0.173 52.029 52.037 0.275 0.000 0.821 641 A CB 0.242 19.234 19.000 -0.013 0.000 1.102 641 A HN 0.259 nan 8.150 nan 0.000 0.500 642 F N -0.331 119.835 119.950 0.360 0.000 2.665 642 F HA 0.766 5.293 4.527 0.000 0.000 0.308 642 F C -0.561 175.409 175.800 0.282 0.000 1.112 642 F CA -0.721 57.431 58.000 0.252 0.000 0.972 642 F CB 1.187 40.233 39.000 0.077 0.000 1.295 642 F HN 0.318 nan 8.300 nan 0.000 0.440 643 S N 2.839 118.767 115.700 0.381 0.000 2.536 643 S HA 0.678 5.148 4.470 -0.000 0.000 0.287 643 S C -0.895 173.871 174.600 0.275 0.000 1.101 643 S CA -0.721 57.644 58.200 0.275 0.000 0.950 643 S CB 1.784 65.093 63.200 0.183 0.000 1.056 643 S HN 0.635 nan 8.310 nan 0.000 0.481 644 I N 3.296 124.044 120.570 0.297 0.000 2.307 644 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 644 I C -0.872 175.415 176.117 0.282 0.000 1.021 644 I CA -0.399 61.064 61.300 0.272 0.000 1.224 644 I CB 0.544 38.721 38.000 0.295 0.000 1.376 644 I HN 0.331 nan 8.210 nan 0.000 0.470 645 L N 8.222 129.576 121.223 0.217 0.000 2.275 645 L HA 0.487 4.827 4.340 -0.000 0.000 0.288 645 L C -0.493 176.517 176.870 0.233 0.000 1.046 645 L CA -0.638 54.297 54.840 0.158 0.000 0.805 645 L CB 0.559 42.664 42.059 0.076 0.000 1.193 645 L HN 0.532 nan 8.230 nan 0.000 0.426 646 Y N 0.095 120.406 120.300 0.019 0.000 2.728 646 Y HA 0.536 5.086 4.550 -0.000 0.000 0.330 646 Y C 0.070 175.978 175.900 0.013 0.000 1.234 646 Y CA -1.336 56.776 58.100 0.020 0.000 1.070 646 Y CB 0.614 39.091 38.460 0.027 0.000 1.300 646 Y HN 0.556 nan 8.280 nan 0.000 0.467 647 D N 0.229 120.693 120.400 0.106 0.000 3.334 647 D HA -0.326 4.314 4.640 -0.000 0.000 0.173 647 D C 1.434 177.689 176.300 -0.074 0.000 1.168 647 D CA 2.222 56.228 54.000 0.010 0.000 0.991 647 D CB -1.026 39.778 40.800 0.007 0.000 0.522 647 D HN 0.792 nan 8.370 nan 0.000 0.532 648 S N 0.573 116.213 115.700 -0.100 0.000 2.459 648 S HA -0.165 4.305 4.470 -0.000 0.000 0.204 648 S C 1.168 175.698 174.600 -0.117 0.000 1.102 648 S CA 1.578 59.725 58.200 -0.088 0.000 1.258 648 S CB -0.144 63.010 63.200 -0.077 0.000 1.033 648 S HN 0.593 nan 8.310 nan 0.000 0.398 649 N N 0.262 118.873 118.700 -0.149 0.000 2.238 649 N HA 0.259 4.999 4.740 -0.000 0.000 0.235 649 N C -0.922 174.457 175.510 -0.218 0.000 1.209 649 N CA -0.289 52.675 53.050 -0.143 0.000 0.879 649 N CB 0.117 38.547 38.487 -0.096 0.000 1.136 649 N HN 0.427 nan 8.380 nan 0.000 0.517 650 C N 1.622 120.694 119.300 -0.381 0.000 2.652 650 C HA 0.357 4.817 4.460 -0.000 0.000 0.412 650 C C 0.389 175.040 174.990 -0.566 0.000 1.294 650 C CA -0.419 58.247 59.018 -0.587 0.000 2.127 650 C CB 0.019 27.113 27.740 -1.078 0.000 2.691 650 C HN 0.444 nan 8.230 nan 0.000 0.615 651 Q N 1.529 121.151 119.800 -0.298 0.000 2.295 651 Q HA 0.673 5.013 4.340 -0.000 0.000 0.268 651 Q C -1.766 174.220 176.000 -0.022 0.000 1.010 651 Q CA -0.804 54.956 55.803 -0.073 0.000 0.856 651 Q CB 1.368 30.054 28.738 -0.087 0.000 1.349 651 Q HN 0.517 nan 8.270 nan 0.000 0.412 652 L N 3.014 124.264 121.223 0.043 0.000 2.294 652 L HA 0.519 4.859 4.340 -0.000 0.000 0.283 652 L C -1.437 175.271 176.870 -0.270 0.000 1.015 652 L CA -0.240 54.461 54.840 -0.233 0.000 0.831 652 L CB 1.226 43.120 42.059 -0.276 0.000 1.217 652 L HN 0.663 nan 8.230 nan 0.000 0.420 653 N N 5.595 123.976 118.700 -0.530 0.000 2.456 653 N HA 0.492 5.232 4.740 -0.000 0.000 0.288 653 N C -1.119 174.024 175.510 -0.613 0.000 1.059 653 N CA -0.008 52.661 53.050 -0.634 0.000 0.946 653 N CB 1.311 39.098 38.487 -1.168 0.000 1.150 653 N HN 0.388 nan 8.380 nan 0.000 0.479 654 F N 0.594 120.178 119.950 -0.610 0.000 2.593 654 F HA 0.574 5.101 4.527 -0.000 0.000 0.320 654 F C 0.191 175.758 175.800 -0.388 0.000 1.060 654 F CA -1.074 56.505 58.000 -0.702 0.000 0.940 654 F CB 2.045 39.992 39.000 -1.754 0.000 1.268 654 F HN 0.056 nan 8.300 nan 0.000 0.475 655 I N 2.230 122.832 120.570 0.053 0.000 2.542 655 I HA 0.275 4.445 4.170 -0.000 0.000 0.278 655 I C -0.100 176.250 176.117 0.388 0.000 1.069 655 I CA -0.682 60.741 61.300 0.205 0.000 1.100 655 I CB 0.895 39.015 38.000 0.200 0.000 1.204 655 I HN 0.685 nan 8.210 nan 0.000 0.470 656 A N 9.354 132.473 122.820 0.497 0.000 2.540 656 A HA 0.290 4.610 4.320 -0.000 0.000 0.239 656 A C -1.041 176.741 177.584 0.329 0.000 1.061 656 A CA -0.450 51.945 52.037 0.596 0.000 0.758 656 A CB -0.257 19.170 19.000 0.711 0.000 0.991 656 A HN 0.577 nan 8.150 nan 0.000 0.502 657 P HA -0.064 nan 4.420 nan 0.000 0.220 657 P C -0.161 177.215 177.300 0.126 0.000 1.148 657 P CA 1.768 64.934 63.100 0.111 0.000 0.803 657 P CB -0.210 31.490 31.700 -0.001 0.000 0.782 658 D N -4.212 116.286 120.400 0.163 0.000 2.692 658 D HA 0.173 4.813 4.640 -0.000 0.000 0.290 658 D C 0.599 177.026 176.300 0.211 0.000 1.281 658 D CA -0.855 53.237 54.000 0.154 0.000 0.804 658 D CB 0.342 41.215 40.800 0.122 0.000 1.331 658 D HN -0.423 nan 8.370 nan 0.000 0.432 659 K N -0.261 120.239 120.400 0.165 0.000 2.063 659 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 659 K C 1.765 178.513 176.600 0.246 0.000 1.048 659 K CA 2.122 58.515 56.287 0.177 0.000 0.928 659 K CB -0.796 31.765 32.500 0.102 0.000 0.713 659 K HN 0.637 nan 8.250 nan 0.000 0.442 660 H N 0.070 119.218 119.070 0.130 0.000 2.290 660 H HA -0.080 4.476 4.556 -0.000 0.000 0.298 660 H C 1.566 176.979 175.328 0.142 0.000 1.087 660 H CA 2.246 58.358 56.048 0.108 0.000 1.291 660 H CB 0.165 29.968 29.762 0.068 0.000 1.369 660 H HN 0.230 nan 8.280 nan 0.000 0.492 661 E N -0.289 120.117 120.200 0.344 0.000 2.153 661 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 661 E C 2.002 178.835 176.600 0.388 0.000 0.988 661 E CA 0.886 57.499 56.400 0.356 0.000 0.811 661 E CB -0.581 29.288 29.700 0.281 0.000 0.746 661 E HN 0.634 nan 8.360 nan 0.000 0.466 662 Y N 0.796 121.229 120.300 0.221 0.000 2.145 662 Y HA -0.283 4.267 4.550 0.000 0.000 0.286 662 Y C 2.438 178.324 175.900 -0.024 0.000 1.145 662 Y CA 1.624 59.816 58.100 0.152 0.000 1.148 662 Y CB -0.478 38.079 38.460 0.162 0.000 0.981 662 Y HN 0.026 nan 8.280 nan 0.000 0.507 663 C N 0.139 119.450 119.300 0.018 0.000 2.446 663 C HA -0.163 4.297 4.460 -0.000 0.000 0.277 663 C C 2.756 177.609 174.990 -0.228 0.000 1.275 663 C CA 0.700 59.632 59.018 -0.143 0.000 1.727 663 C CB -1.326 26.358 27.740 -0.093 0.000 2.010 663 C HN 0.597 nan 8.230 nan 0.000 0.486 664 I N -0.294 120.174 120.570 -0.171 0.000 2.163 664 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 664 I C 2.293 178.190 176.117 -0.367 0.000 1.085 664 I CA 1.924 63.087 61.300 -0.228 0.000 1.347 664 I CB -1.091 36.833 38.000 -0.127 0.000 1.044 664 I HN 0.510 nan 8.210 nan 0.000 0.408 665 W N 1.319 122.415 121.300 -0.340 0.000 2.407 665 W HA -0.169 4.491 4.660 0.000 0.000 0.305 665 W C 2.970 179.092 176.519 -0.662 0.000 1.196 665 W CA 2.155 59.208 57.345 -0.488 0.000 1.311 665 W CB -1.144 27.949 29.460 -0.612 0.000 1.135 665 W HN 0.214 nan 8.180 nan 0.000 0.514 666 T N -2.461 111.695 114.554 -0.664 0.000 2.746 666 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 666 T C 1.305 175.787 174.700 -0.364 0.000 1.039 666 T CA 1.733 63.473 62.100 -0.600 0.000 1.142 666 T CB -0.621 67.815 68.868 -0.721 0.000 0.866 666 T HN -0.037 nan 8.240 nan 0.000 0.444 667 D N 1.669 121.874 120.400 -0.324 0.000 2.117 667 D HA 0.032 4.672 4.640 -0.000 0.000 0.198 667 D C 2.482 178.635 176.300 -0.245 0.000 0.982 667 D CA 1.400 55.255 54.000 -0.241 0.000 0.828 667 D CB -0.992 39.680 40.800 -0.213 0.000 0.967 667 D HN 0.563 nan 8.370 nan 0.000 0.464 668 G N 0.976 109.586 108.800 -0.316 0.000 2.421 668 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 668 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 668 G C 1.826 176.569 174.900 -0.263 0.000 1.171 668 G CA 0.387 45.286 45.100 -0.334 0.000 0.775 668 G HN 0.237 nan 8.290 nan 0.000 0.543 669 L N 0.402 121.480 121.223 -0.241 0.000 2.017 669 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 669 L C 2.805 179.605 176.870 -0.117 0.000 1.073 669 L CA 1.023 55.775 54.840 -0.145 0.000 0.745 669 L CB -0.532 41.460 42.059 -0.111 0.000 0.894 669 L HN 0.124 nan 8.230 nan 0.000 0.432 670 N N 0.394 119.014 118.700 -0.133 0.000 2.069 670 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 670 N C 1.881 177.338 175.510 -0.088 0.000 1.031 670 N CA 1.652 54.644 53.050 -0.097 0.000 0.852 670 N CB -0.408 38.017 38.487 -0.103 0.000 1.018 670 N HN 0.338 nan 8.380 nan 0.000 0.423 671 A N 1.627 124.380 122.820 -0.113 0.000 1.873 671 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 671 A C 2.437 179.973 177.584 -0.080 0.000 1.193 671 A CA 1.303 53.281 52.037 -0.099 0.000 0.629 671 A CB -1.030 17.893 19.000 -0.129 0.000 0.826 671 A HN 0.265 nan 8.150 nan 0.000 0.447 672 L N -1.406 119.759 121.223 -0.096 0.000 2.043 672 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 672 L C 1.881 178.732 176.870 -0.033 0.000 1.075 672 L CA 0.856 55.657 54.840 -0.065 0.000 0.752 672 L CB -0.498 41.518 42.059 -0.072 0.000 0.891 672 L HN 0.292 nan 8.230 nan 0.000 0.432 673 L N 0.306 121.509 121.223 -0.034 0.000 2.675 673 L HA 0.119 4.459 4.340 -0.000 0.000 0.239 673 L C 1.500 178.360 176.870 -0.016 0.000 1.151 673 L CA 0.901 55.731 54.840 -0.016 0.000 0.905 673 L CB -1.084 40.968 42.059 -0.013 0.000 1.057 673 L HN 0.361 nan 8.230 nan 0.000 0.435 674 G N -0.395 108.391 108.800 -0.023 0.000 2.225 674 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.267 674 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.267 674 G C 0.581 175.467 174.900 -0.022 0.000 1.024 674 G CA 0.447 45.535 45.100 -0.020 0.000 0.784 674 G HN 0.411 nan 8.290 nan 0.000 0.507 675 K N -0.029 120.353 120.400 -0.032 0.000 2.166 675 K HA 0.456 4.776 4.320 -0.000 0.000 0.245 675 K C -0.157 176.418 176.600 -0.042 0.000 0.967 675 K CA -1.104 55.164 56.287 -0.032 0.000 0.863 675 K CB 1.180 33.662 32.500 -0.031 0.000 1.107 675 K HN 0.051 nan 8.250 nan 0.000 0.436 680 D N 0.356 120.760 120.400 0.006 0.000 2.264 680 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 680 D C 1.655 177.943 176.300 -0.020 0.000 0.966 680 D CA 0.888 54.889 54.000 0.002 0.000 0.864 680 D CB -0.178 40.634 40.800 0.020 0.000 0.933 680 D HN 0.406 nan 8.370 nan 0.000 0.499 681 L N 0.299 121.493 121.223 -0.048 0.000 2.179 681 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 681 L C 2.094 178.919 176.870 -0.075 0.000 1.096 681 L CA 1.392 56.180 54.840 -0.085 0.000 0.779 681 L CB -0.480 41.465 42.059 -0.189 0.000 0.922 681 L HN -0.123 nan 8.230 nan 0.000 0.443 682 T N -0.585 113.925 114.554 -0.073 0.000 2.821 682 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 682 T C 2.043 176.718 174.700 -0.042 0.000 1.046 682 T CA 0.954 63.015 62.100 -0.064 0.000 1.139 682 T CB -0.178 68.649 68.868 -0.069 0.000 0.871 682 T HN 0.228 nan 8.240 nan 0.000 0.454 683 R N 1.547 122.028 120.500 -0.032 0.000 2.081 683 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 683 R C 2.193 178.483 176.300 -0.016 0.000 1.131 683 R CA 1.226 57.314 56.100 -0.020 0.000 0.960 683 R CB -0.669 29.623 30.300 -0.013 0.000 0.856 683 R HN 0.408 nan 8.270 nan 0.000 0.436 684 N N 0.417 119.108 118.700 -0.015 0.000 2.171 684 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 684 N C 0.872 176.377 175.510 -0.009 0.000 1.021 684 N CA 1.164 54.210 53.050 -0.007 0.000 0.854 684 N CB -0.007 38.480 38.487 0.000 0.000 0.994 684 N HN 0.153 nan 8.380 nan 0.000 0.426 685 D N 1.083 121.471 120.400 -0.018 0.000 2.144 685 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 685 D C 1.964 178.254 176.300 -0.017 0.000 0.984 685 D CA 0.386 54.376 54.000 -0.017 0.000 0.834 685 D CB -0.282 40.500 40.800 -0.031 0.000 0.955 685 D HN 0.219 nan 8.370 nan 0.000 0.465 686 L N 1.102 122.313 121.223 -0.020 0.000 2.017 686 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 686 L C 1.757 178.620 176.870 -0.012 0.000 1.073 686 L CA 1.859 56.689 54.840 -0.018 0.000 0.745 686 L CB -0.664 41.383 42.059 -0.020 0.000 0.894 686 L HN -0.129 nan 8.230 nan 0.000 0.432 687 D N -1.534 118.860 120.400 -0.009 0.000 2.117 687 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 687 D C 1.907 178.205 176.300 -0.004 0.000 0.987 687 D CA 1.721 55.718 54.000 -0.006 0.000 0.829 687 D CB -0.013 40.784 40.800 -0.003 0.000 0.961 687 D HN 0.405 nan 8.370 nan 0.000 0.460 688 T N 0.266 114.818 114.554 -0.003 0.000 2.643 688 T HA -0.081 4.269 4.350 -0.000 0.000 0.264 688 T C 2.135 176.833 174.700 -0.003 0.000 1.045 688 T CA 1.131 63.230 62.100 -0.001 0.000 1.155 688 T CB -0.320 68.550 68.868 0.002 0.000 0.863 688 T HN 0.143 nan 8.240 nan 0.000 0.420 689 L N 0.217 121.437 121.223 -0.006 0.000 2.109 689 L HA 0.021 4.361 4.340 -0.000 0.000 0.207 689 L C 2.427 179.293 176.870 -0.007 0.000 1.086 689 L CA 0.581 55.417 54.840 -0.007 0.000 0.760 689 L CB -0.489 41.564 42.059 -0.010 0.000 0.910 689 L HN 0.185 nan 8.230 nan 0.000 0.437 690 L N -0.719 120.499 121.223 -0.007 0.000 2.072 690 L HA 0.012 4.352 4.340 -0.000 0.000 0.205 690 L C 1.706 178.573 176.870 -0.005 0.000 1.079 690 L CA 1.101 55.937 54.840 -0.007 0.000 0.752 690 L CB -0.306 41.749 42.059 -0.008 0.000 0.906 690 L HN 0.062 nan 8.230 nan 0.000 0.436 694 I N 2.044 122.612 120.570 -0.004 0.000 2.142 694 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 694 I C 1.972 178.087 176.117 -0.003 0.000 1.078 694 I CA 1.624 62.922 61.300 -0.003 0.000 1.343 694 I CB -0.978 37.020 38.000 -0.003 0.000 1.046 694 I HN 0.194 nan 8.210 nan 0.000 0.405 695 K N 0.523 120.922 120.400 -0.003 0.000 2.063 695 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 695 K C 2.196 178.794 176.600 -0.003 0.000 1.048 695 K CA 1.203 57.489 56.287 -0.003 0.000 0.928 695 K CB -0.288 32.211 32.500 -0.002 0.000 0.713 695 K HN 0.288 nan 8.250 nan 0.000 0.442 696 L N 0.686 121.907 121.223 -0.003 0.000 2.046 696 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 696 L C 2.521 179.389 176.870 -0.004 0.000 1.077 696 L CA 1.029 55.867 54.840 -0.004 0.000 0.747 696 L CB -0.360 41.696 42.059 -0.004 0.000 0.896 696 L HN 0.131 nan 8.230 nan 0.000 0.432 697 R N 0.314 120.812 120.500 -0.004 0.000 2.115 697 R HA -0.030 4.310 4.340 -0.000 0.000 0.230 697 R C 1.894 178.192 176.300 -0.003 0.000 1.111 697 R CA 1.072 57.169 56.100 -0.004 0.000 0.976 697 R CB -0.478 29.820 30.300 -0.004 0.000 0.870 697 R HN 0.413 nan 8.270 nan 0.000 0.445 698 L N 0.795 122.016 121.223 -0.003 0.000 2.611 698 L HA 0.124 4.464 4.340 -0.000 0.000 0.229 698 L C 1.976 178.844 176.870 -0.003 0.000 1.137 698 L CA -0.166 54.672 54.840 -0.003 0.000 0.901 698 L CB -0.273 41.785 42.059 -0.002 0.000 1.098 698 L HN 0.034 nan 8.230 nan 0.000 0.456 699 L N 0.068 121.289 121.223 -0.003 0.000 2.051 699 L HA -0.261 4.079 4.340 -0.000 0.000 0.214 699 L C 1.585 178.453 176.870 -0.003 0.000 1.076 699 L CA 1.394 56.232 54.840 -0.003 0.000 0.758 699 L CB -0.348 41.709 42.059 -0.004 0.000 0.890 699 L HN 0.368 nan 8.230 nan 0.000 0.433 700 D N -0.393 120.005 120.400 -0.004 0.000 2.324 700 D HA 0.009 4.649 4.640 -0.000 0.000 0.235 700 D C 1.348 177.646 176.300 -0.003 0.000 1.095 700 D CA 0.344 54.342 54.000 -0.004 0.000 0.871 700 D CB 0.581 41.379 40.800 -0.005 0.000 0.906 700 D HN 0.146 nan 8.370 nan 0.000 0.522 701 L N 0.727 121.949 121.223 -0.003 0.000 2.667 701 L HA 0.136 4.476 4.340 -0.000 0.000 0.232 701 L C 0.446 177.315 176.870 -0.002 0.000 1.138 701 L CA -0.005 54.834 54.840 -0.002 0.000 0.921 701 L CB -0.243 41.816 42.059 -0.002 0.000 1.180 701 L HN -0.174 nan 8.230 nan 0.000 0.487 702 E N 0.674 120.873 120.200 -0.002 0.000 2.480 702 E HA -0.082 4.268 4.350 -0.000 0.000 0.258 702 E C 0.631 177.230 176.600 -0.001 0.000 0.984 702 E CA 0.689 57.088 56.400 -0.002 0.000 0.930 702 E CB -0.212 29.486 29.700 -0.002 0.000 0.936 702 E HN 0.388 nan 8.360 nan 0.000 0.466 703 N N 2.051 120.750 118.700 -0.001 0.000 2.800 703 N HA -0.230 4.510 4.740 -0.000 0.000 0.250 703 N C -0.810 174.700 175.510 -0.001 0.000 1.078 703 N CA 0.529 53.578 53.050 -0.001 0.000 0.804 703 N CB -1.024 37.462 38.487 -0.001 0.000 1.135 703 N HN 0.405 nan 8.380 nan 0.000 0.565 704 I N 0.704 121.274 120.570 -0.001 0.000 2.433 704 I HA 0.179 4.349 4.170 -0.000 0.000 0.292 704 I C 0.430 176.547 176.117 -0.000 0.000 1.001 704 I CA -0.729 60.571 61.300 -0.000 0.000 1.119 704 I CB 1.703 39.703 38.000 -0.001 0.000 1.289 704 I HN -0.029 nan 8.210 nan 0.000 0.438 705 Q N 5.426 125.226 119.800 0.000 0.000 2.311 705 Q HA 0.345 4.685 4.340 -0.000 0.000 0.272 705 Q C -0.897 175.103 176.000 0.001 0.000 1.012 705 Q CA 0.554 56.357 55.803 0.000 0.000 0.891 705 Q CB 0.636 29.375 28.738 0.001 0.000 1.201 705 Q HN 0.440 nan 8.270 nan 0.000 0.391 706 I N 7.353 127.923 120.570 0.001 0.000 2.312 706 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 706 I C -1.690 174.428 176.117 0.001 0.000 1.008 706 I CA -2.104 59.197 61.300 0.001 0.000 1.226 706 I CB 1.259 39.259 38.000 0.001 0.000 1.371 706 I HN 0.629 nan 8.210 nan 0.000 0.468 707 P HA 0.093 nan 4.420 nan 0.000 0.269 707 P C -0.495 176.806 177.300 0.002 0.000 1.215 707 P CA -0.029 63.072 63.100 0.002 0.000 0.780 707 P CB 1.293 32.994 31.700 0.002 0.000 0.898 708 D N 0.493 120.894 120.400 0.002 0.000 2.120 708 D HA 0.070 4.710 4.640 -0.000 0.000 0.202 708 D C 0.894 177.195 176.300 0.002 0.000 0.972 708 D CA 1.130 55.131 54.000 0.002 0.000 0.837 708 D CB -0.145 40.656 40.800 0.002 0.000 0.989 708 D HN 0.535 nan 8.370 nan 0.000 0.469 709 A N 0.357 123.179 122.820 0.003 0.000 2.311 709 A HA 0.578 4.898 4.320 -0.000 0.000 0.334 709 A C -2.404 175.182 177.584 0.003 0.000 1.139 709 A CA -1.421 50.618 52.037 0.003 0.000 0.830 709 A CB 0.355 19.357 19.000 0.003 0.000 1.234 709 A HN -0.110 nan 8.150 nan 0.000 0.483 710 P HA 0.268 nan 4.420 nan 0.000 0.262 710 P C -2.268 175.036 177.300 0.005 0.000 1.199 710 P CA -0.244 62.859 63.100 0.005 0.000 0.763 710 P CB -0.352 31.351 31.700 0.005 0.000 0.790 711 P HA 0.087 nan 4.420 nan 0.000 0.270 711 P C -2.214 175.091 177.300 0.007 0.000 1.227 711 P CA -0.839 62.264 63.100 0.006 0.000 0.788 711 P CB -0.800 30.904 31.700 0.006 0.000 0.926 712 P HA 0.185 nan 4.420 nan 0.000 0.276 712 P C -0.549 176.757 177.300 0.011 0.000 1.235 712 P CA 0.261 63.365 63.100 0.008 0.000 0.772 712 P CB 0.537 32.241 31.700 0.007 0.000 0.871 713 I N 6.094 126.671 120.570 0.012 0.000 2.322 713 I HA 0.150 4.320 4.170 -0.000 0.000 0.292 713 I C -0.878 175.249 176.117 0.017 0.000 1.060 713 I CA -1.689 59.621 61.300 0.016 0.000 1.309 713 I CB 0.648 38.658 38.000 0.018 0.000 1.415 713 I HN 0.310 nan 8.210 nan 0.000 0.492 714 P HA 0.158 nan 4.420 nan 0.000 0.274 714 P C -0.614 176.699 177.300 0.022 0.000 1.256 714 P CA -0.685 62.425 63.100 0.017 0.000 0.795 714 P CB 0.935 32.643 31.700 0.014 0.000 1.038 715 K N 0.666 121.077 120.400 0.019 0.000 2.355 715 K HA 0.029 4.349 4.320 -0.000 0.000 0.270 715 K C 0.765 177.385 176.600 0.033 0.000 1.003 715 K CA -0.275 56.027 56.287 0.024 0.000 0.957 715 K CB 0.367 32.877 32.500 0.017 0.000 0.939 715 K HN 0.499 nan 8.250 nan 0.000 0.482 716 E N 3.504 123.737 120.200 0.054 0.000 2.438 716 E HA 0.066 4.416 4.350 -0.000 0.000 0.261 716 E C -2.117 174.510 176.600 0.045 0.000 1.103 716 E CA -1.517 54.936 56.400 0.088 0.000 0.959 716 E CB -0.338 29.451 29.700 0.148 0.000 0.958 716 E HN 0.336 nan 8.360 nan 0.000 0.447 717 P HA -0.049 nan 4.420 nan 0.000 0.269 717 P C 0.251 177.443 177.300 -0.180 0.000 1.215 717 P CA -0.081 62.904 63.100 -0.191 0.000 0.780 717 P CB 0.702 32.124 31.700 -0.464 0.000 0.898 718 S N 0.116 115.717 115.700 -0.165 0.000 2.562 718 S HA 0.018 4.488 4.470 -0.000 0.000 0.221 718 S C 0.502 175.028 174.600 -0.124 0.000 0.975 718 S CA 0.243 58.389 58.200 -0.090 0.000 0.918 718 S CB -0.955 62.206 63.200 -0.065 0.000 0.772 718 S HN 0.733 nan 8.310 nan 0.000 0.531 719 N N -1.273 117.224 118.700 -0.338 0.000 2.961 719 N HA 0.365 5.105 4.740 -0.000 0.000 0.245 719 N C -1.491 173.539 175.510 -0.800 0.000 1.404 719 N CA -0.988 51.870 53.050 -0.320 0.000 0.880 719 N CB 0.133 38.512 38.487 -0.180 0.000 1.461 719 N HN 0.024 nan 8.380 nan 0.000 0.510 720 Y N -1.259 118.847 120.300 -0.323 0.000 2.696 720 Y HA 0.357 4.907 4.550 -0.000 0.000 0.255 720 Y C -0.860 174.486 175.900 -0.924 0.000 1.103 720 Y CA -0.750 56.923 58.100 -0.712 0.000 1.126 720 Y CB 0.609 38.745 38.460 -0.540 0.000 1.197 720 Y HN 0.458 nan 8.280 nan 0.000 0.574 721 D N 1.611 121.733 120.400 -0.463 0.000 2.517 721 D HA 0.123 4.763 4.640 -0.000 0.000 0.220 721 D C -0.199 175.967 176.300 -0.224 0.000 1.158 721 D CA 0.123 53.948 54.000 -0.290 0.000 0.992 721 D CB -0.008 40.700 40.800 -0.152 0.000 1.058 721 D HN 0.048 nan 8.370 nan 0.000 0.516 722 F N 0.141 120.090 119.950 -0.001 0.000 2.450 722 F HA -0.027 4.500 4.527 0.000 0.000 0.339 722 F C 1.935 177.681 175.800 -0.089 0.000 1.146 722 F CA -0.771 57.213 58.000 -0.026 0.000 1.267 722 F CB 0.411 39.426 39.000 0.026 0.000 1.178 722 F HN -0.003 nan 8.300 nan 0.000 0.585 723 V N 0.473 120.404 119.914 0.027 0.000 2.488 723 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 723 V C -0.003 175.855 176.094 -0.393 0.000 1.046 723 V CA 1.179 63.297 62.300 -0.303 0.000 1.053 723 V CB -0.715 30.733 31.823 -0.624 0.000 0.679 723 V HN 0.536 nan 8.190 nan 0.000 0.458 724 Y N -0.847 119.508 120.300 0.092 0.000 2.631 724 Y HA 0.576 5.126 4.550 0.000 0.000 0.328 724 Y C 0.215 176.147 175.900 0.054 0.000 1.118 724 Y CA -1.803 56.327 58.100 0.050 0.000 1.206 724 Y CB 0.290 38.757 38.460 0.011 0.000 1.337 724 Y HN -0.058 nan 8.280 nan 0.000 0.515 725 D N -0.832 119.703 120.400 0.224 0.000 2.451 725 D HA 0.341 4.981 4.640 -0.000 0.000 0.259 725 D C -0.485 175.857 176.300 0.070 0.000 1.201 725 D CA -0.239 53.837 54.000 0.126 0.000 1.028 725 D CB 0.815 41.673 40.800 0.095 0.000 1.095 725 D HN 0.467 nan 8.370 nan 0.000 0.539 726 C N 0.830 120.156 119.300 0.044 0.000 2.396 726 C HA 0.364 4.824 4.460 -0.000 0.000 0.359 726 C C 0.369 175.359 174.990 0.001 0.000 1.307 726 C CA -0.605 58.417 59.018 0.007 0.000 2.392 726 C CB -0.375 27.373 27.740 0.013 0.000 2.245 726 C HN 0.717 nan 8.230 nan 0.000 0.615 727 N N 0.000 118.692 118.700 -0.013 0.000 1.763 727 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 727 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 727 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 727 N HN 0.000 nan 8.380 nan 0.000 0.667