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 1oa8_1_B DATA FIRST_RESID 562 DATA SEQUENCE GSPAAAPPTL PPYFMKGSII QLANGELKKV EDLKTEDFIQ SAEISNDLKI DATA SEQUENCE DSSTVERIED SHSPGVAVIQ FAVGEHRAQV SVEVLVEYPF FVFGQGWSSC DATA SEQUENCE CPERTSQLFD LPCSKLSVGD VCISLTLK 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 562 G HA2 0.000 nan 3.960 nan 0.000 0.244 562 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 562 G C 0.000 174.910 174.900 0.016 0.000 0.946 562 G CA 0.000 45.108 45.100 0.013 0.000 0.502 563 S N 1.848 117.561 115.700 0.021 0.000 2.681 563 S HA 0.710 5.177 4.470 -0.006 0.000 0.270 563 S C -1.925 172.685 174.600 0.016 0.000 1.209 563 S CA -0.840 57.371 58.200 0.019 0.000 0.988 563 S CB 1.146 64.364 63.200 0.030 0.000 1.006 563 S HN 0.379 nan 8.310 nan 0.000 0.558 564 P HA 0.253 nan 4.420 nan 0.000 0.270 564 P C -0.370 176.942 177.300 0.018 0.000 1.223 564 P CA -0.304 62.802 63.100 0.009 0.000 0.785 564 P CB -0.013 31.684 31.700 -0.005 0.000 0.923 565 A N 1.297 124.128 122.820 0.019 0.000 2.580 565 A HA 0.370 4.687 4.320 -0.006 0.000 0.244 565 A C 0.505 178.104 177.584 0.025 0.000 1.045 565 A CA 0.560 52.610 52.037 0.022 0.000 0.761 565 A CB -0.907 18.105 19.000 0.019 0.000 0.962 565 A HN 0.721 nan 8.150 nan 0.000 0.512 566 A N 2.685 125.523 122.820 0.030 0.000 2.359 566 A HA 0.731 5.047 4.320 -0.006 0.000 0.303 566 A C 0.369 177.972 177.584 0.032 0.000 1.066 566 A CA 0.043 52.102 52.037 0.035 0.000 0.730 566 A CB 0.753 19.784 19.000 0.050 0.000 1.211 566 A HN 2.303 nan 8.150 nan 0.000 0.439 567 A N 3.855 126.692 122.820 0.028 0.000 2.448 567 A HA 0.531 4.847 4.320 -0.006 0.000 0.239 567 A C -1.204 176.397 177.584 0.028 0.000 1.080 567 A CA -0.713 51.339 52.037 0.024 0.000 0.779 567 A CB -0.414 18.598 19.000 0.021 0.000 1.026 567 A HN 0.594 nan 8.150 nan 0.000 0.499 568 P HA -0.185 nan 4.420 nan 0.000 0.217 568 P C -1.252 176.066 177.300 0.031 0.000 1.162 568 P CA 2.200 65.309 63.100 0.016 0.000 0.901 568 P CB -0.846 30.854 31.700 0.001 0.000 0.793 569 P HA -0.047 nan 4.420 nan 0.000 0.230 569 P C 1.004 178.355 177.300 0.084 0.000 1.158 569 P CA 1.402 64.538 63.100 0.060 0.000 0.769 569 P CB -0.481 31.245 31.700 0.042 0.000 0.807 570 T N -0.004 114.589 114.554 0.065 0.000 2.985 570 T HA 0.082 4.429 4.350 -0.006 0.000 0.266 570 T C 0.980 175.766 174.700 0.143 0.000 1.076 570 T CA 0.219 62.354 62.100 0.060 0.000 1.135 570 T CB -0.327 68.565 68.868 0.041 0.000 0.890 570 T HN 0.057 nan 8.240 nan 0.000 0.480 571 L N 2.438 123.742 121.223 0.135 0.000 2.426 571 L HA 0.234 4.571 4.340 -0.006 0.000 0.271 571 L C -2.227 174.684 176.870 0.067 0.000 1.169 571 L CA -2.131 52.780 54.840 0.118 0.000 0.836 571 L CB 0.084 42.191 42.059 0.080 0.000 1.112 571 L HN -0.082 nan 8.230 nan 0.000 0.465 572 P HA 0.013 nan 4.420 nan 0.000 0.265 572 P C -2.329 174.632 177.300 -0.565 0.000 1.193 572 P CA -0.779 62.005 63.100 -0.526 0.000 0.765 572 P CB -0.033 31.279 31.700 -0.646 0.000 0.823 573 P HA 0.053 nan 4.420 nan 0.000 0.225 573 P C 0.097 177.493 177.300 0.159 0.000 1.813 573 P CA -0.204 62.868 63.100 -0.046 0.000 1.013 573 P CB -0.338 31.382 31.700 0.034 0.000 1.961 574 Y N 0.808 121.148 120.300 0.067 0.000 2.228 574 Y HA -0.218 4.329 4.550 -0.005 0.000 0.285 574 Y C 2.033 177.880 175.900 -0.088 0.000 1.178 574 Y CA 1.492 59.392 58.100 -0.332 0.000 1.202 574 Y CB -1.332 36.937 38.460 -0.318 0.000 0.974 574 Y HN 0.213 nan 8.280 nan 0.000 0.527 575 F N 0.619 120.573 119.950 0.007 0.000 2.802 575 F HA 0.043 4.566 4.527 -0.006 0.000 0.300 575 F C 1.575 177.368 175.800 -0.011 0.000 1.168 575 F CA -0.312 57.679 58.000 -0.015 0.000 1.433 575 F CB -1.412 37.590 39.000 0.004 0.000 1.115 575 F HN 0.206 nan 8.300 nan 0.000 0.582 576 M N 0.010 119.653 119.600 0.071 0.000 2.618 576 M HA 0.126 4.603 4.480 -0.006 0.000 0.240 576 M C 0.742 177.008 176.300 -0.057 0.000 1.123 576 M CA 0.341 55.569 55.300 -0.121 0.000 1.060 576 M CB -0.449 32.154 32.600 0.005 0.000 1.535 576 M HN 0.061 nan 8.290 nan 0.000 0.507 577 K N 2.226 122.607 120.400 -0.031 0.000 2.491 577 K HA 0.091 4.408 4.320 -0.006 0.000 0.279 577 K C 0.862 177.421 176.600 -0.068 0.000 1.026 577 K CA 1.221 57.482 56.287 -0.044 0.000 1.070 577 K CB -0.110 32.323 32.500 -0.113 0.000 0.887 577 K HN 0.653 nan 8.250 nan 0.000 0.481 578 G N 2.826 111.599 108.800 -0.045 0.000 2.179 578 G HA2 -0.306 3.651 3.960 -0.006 0.000 0.257 578 G HA3 -0.306 3.651 3.960 -0.006 0.000 0.257 578 G C 0.016 174.877 174.900 -0.064 0.000 1.010 578 G CA 0.620 45.692 45.100 -0.046 0.000 0.736 578 G HN 0.817 nan 8.290 nan 0.000 0.513 579 S N -0.949 114.703 115.700 -0.080 0.000 2.632 579 S HA 0.767 5.233 4.470 -0.006 0.000 0.267 579 S C 0.154 174.725 174.600 -0.048 0.000 1.276 579 S CA -0.643 57.498 58.200 -0.099 0.000 0.998 579 S CB 2.079 65.196 63.200 -0.139 0.000 0.953 579 S HN 0.574 nan 8.310 nan 0.000 0.547 580 I N 1.445 121.984 120.570 -0.051 0.000 2.436 580 I HA 0.342 4.509 4.170 -0.006 0.000 0.289 580 I C -0.848 175.248 176.117 -0.035 0.000 1.010 580 I CA -0.845 60.438 61.300 -0.029 0.000 1.098 580 I CB 1.575 39.557 38.000 -0.029 0.000 1.266 580 I HN 0.483 nan 8.210 nan 0.000 0.434 581 I N 5.103 125.658 120.570 -0.026 0.000 2.353 581 I HA 0.224 4.391 4.170 -0.006 0.000 0.293 581 I C 0.119 176.201 176.117 -0.058 0.000 0.992 581 I CA -0.646 60.627 61.300 -0.045 0.000 1.268 581 I CB 1.321 39.290 38.000 -0.052 0.000 1.387 581 I HN 0.582 nan 8.210 nan 0.000 0.478 582 Q N 6.418 126.181 119.800 -0.062 0.000 2.377 582 Q HA 0.420 4.757 4.340 -0.006 0.000 0.249 582 Q C -1.016 174.933 176.000 -0.084 0.000 1.005 582 Q CA -0.109 55.658 55.803 -0.061 0.000 0.912 582 Q CB 0.546 29.256 28.738 -0.047 0.000 1.223 582 Q HN 0.532 nan 8.270 nan 0.000 0.459 583 L N 2.689 123.857 121.223 -0.092 0.000 2.472 583 L HA 0.287 4.623 4.340 -0.006 0.000 0.260 583 L C 1.413 178.228 176.870 -0.092 0.000 1.209 583 L CA -0.031 54.736 54.840 -0.121 0.000 0.817 583 L CB 0.302 42.290 42.059 -0.119 0.000 1.106 583 L HN 0.868 nan 8.230 nan 0.000 0.479 584 A N 1.619 124.379 122.820 -0.100 0.000 1.986 584 A HA -0.215 4.102 4.320 -0.006 0.000 0.220 584 A C 1.684 179.239 177.584 -0.049 0.000 1.171 584 A CA 2.077 54.073 52.037 -0.069 0.000 0.640 584 A CB -0.833 18.128 19.000 -0.065 0.000 0.811 584 A HN 0.954 nan 8.150 nan 0.000 0.451 585 N N -1.332 117.338 118.700 -0.049 0.000 2.461 585 N HA 0.239 4.976 4.740 -0.006 0.000 0.188 585 N C 1.050 176.541 175.510 -0.031 0.000 1.134 585 N CA 1.364 54.393 53.050 -0.034 0.000 0.878 585 N CB -0.288 38.182 38.487 -0.029 0.000 0.972 585 N HN 0.835 nan 8.380 nan 0.000 0.456 586 G N -0.611 108.167 108.800 -0.036 0.000 2.213 586 G HA2 -0.290 3.667 3.960 -0.006 0.000 0.236 586 G HA3 -0.290 3.667 3.960 -0.006 0.000 0.236 586 G C -0.172 174.709 174.900 -0.030 0.000 0.991 586 G CA 0.107 45.188 45.100 -0.030 0.000 0.629 586 G HN 0.480 nan 8.290 nan 0.000 0.517 587 E N -0.069 120.111 120.200 -0.034 0.000 2.425 587 E HA 0.494 4.841 4.350 -0.006 0.000 0.258 587 E C 0.234 176.812 176.600 -0.036 0.000 1.151 587 E CA 0.091 56.473 56.400 -0.030 0.000 0.958 587 E CB 0.586 30.268 29.700 -0.031 0.000 0.968 587 E HN 0.367 nan 8.360 nan 0.000 0.451 588 L N 2.111 123.318 121.223 -0.027 0.000 2.346 588 L HA 0.449 4.786 4.340 -0.006 0.000 0.276 588 L C -0.224 176.635 176.870 -0.018 0.000 1.006 588 L CA -0.741 54.083 54.840 -0.026 0.000 0.817 588 L CB 1.204 43.251 42.059 -0.020 0.000 1.272 588 L HN 0.209 nan 8.230 nan 0.000 0.421 589 K N 3.004 123.394 120.400 -0.017 0.000 2.482 589 K HA 0.396 4.712 4.320 -0.006 0.000 0.251 589 K C -1.007 175.606 176.600 0.022 0.000 0.936 589 K CA -0.932 55.358 56.287 0.005 0.000 0.791 589 K CB 2.636 35.140 32.500 0.006 0.000 1.213 589 K HN 0.447 nan 8.250 nan 0.000 0.428 590 K N 1.040 121.461 120.400 0.035 0.000 2.527 590 K HA -0.047 4.270 4.320 -0.006 0.000 0.278 590 K C 1.309 177.969 176.600 0.100 0.000 0.981 590 K CA -0.088 56.229 56.287 0.049 0.000 1.009 590 K CB 0.714 33.242 32.500 0.048 0.000 0.895 590 K HN 0.310 nan 8.250 nan 0.000 0.493 591 V N 3.539 123.515 119.914 0.104 0.000 2.407 591 V HA -0.231 3.886 4.120 -0.006 0.000 0.248 591 V C 2.174 178.490 176.094 0.370 0.000 1.055 591 V CA 2.227 64.649 62.300 0.204 0.000 1.049 591 V CB -0.495 31.386 31.823 0.097 0.000 0.662 591 V HN 0.929 nan 8.190 nan 0.000 0.455 592 E N -0.869 119.463 120.200 0.220 0.000 2.333 592 E HA -0.235 4.112 4.350 -0.006 0.000 0.198 592 E C 1.048 177.825 176.600 0.295 0.000 1.007 592 E CA 1.536 58.091 56.400 0.258 0.000 0.845 592 E CB -0.398 29.380 29.700 0.130 0.000 0.766 592 E HN 0.627 nan 8.360 nan 0.000 0.507 593 D N 0.703 121.245 120.400 0.237 0.000 2.360 593 D HA 0.183 4.820 4.640 -0.006 0.000 0.210 593 D C 0.573 176.988 176.300 0.192 0.000 1.047 593 D CA -0.099 54.008 54.000 0.178 0.000 0.854 593 D CB 0.216 41.082 40.800 0.109 0.000 0.936 593 D HN 0.144 nan 8.370 nan 0.000 0.514 594 L N 1.179 122.559 121.223 0.263 0.000 2.514 594 L HA 0.003 4.340 4.340 -0.006 0.000 0.280 594 L C 0.858 177.877 176.870 0.248 0.000 1.223 594 L CA 0.800 55.754 54.840 0.191 0.000 0.864 594 L CB 0.438 42.598 42.059 0.168 0.000 1.118 594 L HN -0.272 nan 8.230 nan 0.000 0.494 595 K N 1.047 121.552 120.400 0.175 0.000 2.350 595 K HA 0.319 4.636 4.320 -0.006 0.000 0.241 595 K C 0.750 177.465 176.600 0.192 0.000 0.994 595 K CA -0.819 55.594 56.287 0.211 0.000 0.839 595 K CB 1.902 34.456 32.500 0.088 0.000 1.244 595 K HN 0.446 nan 8.250 nan 0.000 0.443 596 T N 1.313 115.947 114.554 0.133 0.000 2.737 596 T HA -0.199 4.148 4.350 -0.006 0.000 0.269 596 T C 1.493 176.200 174.700 0.012 0.000 1.040 596 T CA 1.943 64.021 62.100 -0.036 0.000 1.142 596 T CB -0.156 68.493 68.868 -0.366 0.000 0.861 596 T HN 0.713 nan 8.240 nan 0.000 0.456 597 E N 1.245 121.447 120.200 0.004 0.000 2.268 597 E HA -0.155 4.192 4.350 -0.006 0.000 0.195 597 E C 1.203 177.829 176.600 0.043 0.000 0.995 597 E CA 1.139 57.548 56.400 0.017 0.000 0.836 597 E CB -0.233 29.467 29.700 -0.001 0.000 0.763 597 E HN 0.409 nan 8.360 nan 0.000 0.491 598 D N 0.072 120.505 120.400 0.056 0.000 2.348 598 D HA -0.072 4.565 4.640 -0.006 0.000 0.216 598 D C 1.130 177.365 176.300 -0.109 0.000 0.970 598 D CA 0.687 54.669 54.000 -0.030 0.000 0.889 598 D CB -0.082 40.668 40.800 -0.084 0.000 0.912 598 D HN 0.271 nan 8.370 nan 0.000 0.524 599 F N 0.470 120.318 119.950 -0.171 0.000 2.446 599 F HA 0.211 4.735 4.527 -0.005 0.000 0.292 599 F C 1.234 177.002 175.800 -0.052 0.000 1.096 599 F CA -0.141 57.772 58.000 -0.145 0.000 1.438 599 F CB 0.100 38.991 39.000 -0.181 0.000 1.107 599 F HN -0.227 nan 8.300 nan 0.000 0.546 600 I N 0.768 121.430 120.570 0.152 0.000 2.371 600 I HA 0.041 4.208 4.170 -0.006 0.000 0.290 600 I C 1.445 177.592 176.117 0.049 0.000 1.028 600 I CA -0.064 61.301 61.300 0.109 0.000 1.345 600 I CB 1.413 39.483 38.000 0.117 0.000 1.407 600 I HN 0.060 nan 8.210 nan 0.000 0.501 601 Q N 5.386 125.208 119.800 0.036 0.000 1.990 601 Q HA -0.102 4.235 4.340 -0.006 0.000 0.200 601 Q C 0.961 176.972 176.000 0.018 0.000 0.980 601 Q CA 1.327 57.138 55.803 0.014 0.000 0.832 601 Q CB -0.026 28.717 28.738 0.009 0.000 0.897 601 Q HN 0.760 nan 8.270 nan 0.000 0.427 602 S N -0.152 115.564 115.700 0.028 0.000 2.509 602 S HA 0.270 4.737 4.470 -0.006 0.000 0.287 602 S C 0.869 175.484 174.600 0.024 0.000 1.248 602 S CA -0.059 58.156 58.200 0.025 0.000 1.089 602 S CB 1.234 64.451 63.200 0.029 0.000 0.900 602 S HN 0.499 nan 8.310 nan 0.000 0.496 603 A N 2.331 125.160 122.820 0.016 0.000 2.216 603 A HA 0.056 4.373 4.320 -0.006 0.000 0.214 603 A C 1.046 178.639 177.584 0.016 0.000 1.160 603 A CA 1.020 53.065 52.037 0.014 0.000 0.725 603 A CB -0.365 18.640 19.000 0.008 0.000 0.784 603 A HN 0.956 nan 8.150 nan 0.000 0.472 604 E N 0.412 120.623 120.200 0.020 0.000 2.448 604 E HA 0.268 4.615 4.350 -0.006 0.000 0.288 604 E C -1.536 175.080 176.600 0.027 0.000 0.936 604 E CA -0.566 55.847 56.400 0.021 0.000 0.809 604 E CB 0.252 29.961 29.700 0.015 0.000 1.408 604 E HN 0.261 nan 8.360 nan 0.000 0.393 605 I N 2.756 123.348 120.570 0.037 0.000 2.668 605 I HA 0.020 4.187 4.170 -0.006 0.000 0.285 605 I C 0.706 176.842 176.117 0.033 0.000 1.168 605 I CA 0.517 61.845 61.300 0.046 0.000 1.424 605 I CB 0.811 38.854 38.000 0.072 0.000 1.377 605 I HN 0.390 nan 8.210 nan 0.000 0.560 606 S N 4.117 119.832 115.700 0.025 0.000 2.747 606 S HA 0.225 4.691 4.470 -0.006 0.000 0.300 606 S C 1.012 175.618 174.600 0.011 0.000 1.121 606 S CA -0.872 57.337 58.200 0.016 0.000 0.995 606 S CB 1.159 64.366 63.200 0.011 0.000 1.113 606 S HN 0.803 nan 8.310 nan 0.000 0.547 607 N N 0.114 118.816 118.700 0.004 0.000 2.521 607 N HA -0.059 4.678 4.740 -0.006 0.000 0.188 607 N C 0.122 175.627 175.510 -0.009 0.000 1.146 607 N CA 0.364 53.411 53.050 -0.005 0.000 0.893 607 N CB -0.040 38.442 38.487 -0.007 0.000 0.975 607 N HN 0.415 nan 8.380 nan 0.000 0.451 608 D N 1.080 121.478 120.400 -0.003 0.000 2.117 608 D HA -0.079 4.558 4.640 -0.006 0.000 0.197 608 D C 0.504 176.800 176.300 -0.006 0.000 0.987 608 D CA 0.505 54.502 54.000 -0.003 0.000 0.829 608 D CB -0.023 40.779 40.800 0.002 0.000 0.961 608 D HN 0.172 nan 8.370 nan 0.000 0.460 609 L N 1.494 122.717 121.223 -0.001 0.000 2.810 609 L HA -0.109 4.227 4.340 -0.006 0.000 0.279 609 L C 0.110 176.971 176.870 -0.014 0.000 1.144 609 L CA 0.761 55.602 54.840 0.003 0.000 0.998 609 L CB -0.004 42.066 42.059 0.018 0.000 1.342 609 L HN -0.156 nan 8.230 nan 0.000 0.473 610 K N 6.377 126.771 120.400 -0.009 0.000 2.285 610 K HA 0.438 4.755 4.320 -0.006 0.000 0.286 610 K C -0.863 175.731 176.600 -0.009 0.000 1.072 610 K CA -0.428 55.848 56.287 -0.018 0.000 0.913 610 K CB 0.347 32.839 32.500 -0.013 0.000 1.067 610 K HN 0.596 nan 8.250 nan 0.000 0.479 611 I N 1.982 122.535 120.570 -0.030 0.000 2.441 611 I HA 0.215 4.382 4.170 -0.006 0.000 0.295 611 I C -0.165 175.939 176.117 -0.022 0.000 0.994 611 I CA -1.034 60.257 61.300 -0.015 0.000 1.144 611 I CB 1.626 39.592 38.000 -0.057 0.000 1.314 611 I HN 0.438 nan 8.210 nan 0.000 0.445 612 D N 4.770 125.175 120.400 0.009 0.000 2.316 612 D HA 0.393 5.029 4.640 -0.006 0.000 0.245 612 D C -0.633 175.674 176.300 0.011 0.000 1.171 612 D CA 0.308 54.311 54.000 0.005 0.000 0.856 612 D CB 1.117 41.930 40.800 0.022 0.000 1.090 612 D HN 0.737 nan 8.370 nan 0.000 0.476 613 S N 1.489 117.181 115.700 -0.013 0.000 2.651 613 S HA 0.743 5.210 4.470 -0.006 0.000 0.279 613 S C -0.807 173.786 174.600 -0.011 0.000 1.148 613 S CA -0.867 57.328 58.200 -0.007 0.000 0.837 613 S CB 1.814 64.993 63.200 -0.035 0.000 1.138 613 S HN 0.179 nan 8.310 nan 0.000 0.478 614 S N 0.559 116.262 115.700 0.006 0.000 2.538 614 S HA 0.722 5.188 4.470 -0.006 0.000 0.288 614 S C -1.045 173.648 174.600 0.154 0.000 1.108 614 S CA -0.614 57.612 58.200 0.044 0.000 0.971 614 S CB 1.866 64.996 63.200 -0.115 0.000 1.041 614 S HN 0.773 nan 8.310 nan 0.000 0.483 615 T N 2.315 116.967 114.554 0.163 0.000 2.794 615 T HA 0.381 4.728 4.350 -0.006 0.000 0.280 615 T C -0.005 174.713 174.700 0.030 0.000 0.987 615 T CA -0.448 61.702 62.100 0.084 0.000 0.993 615 T CB 1.003 69.876 68.868 0.007 0.000 0.939 615 T HN 0.372 nan 8.240 nan 0.000 0.449 616 V N 4.296 124.138 119.914 -0.119 0.000 2.479 616 V HA 0.079 4.196 4.120 -0.006 0.000 0.281 616 V C 1.181 177.125 176.094 -0.250 0.000 1.031 616 V CA 0.461 62.529 62.300 -0.386 0.000 1.038 616 V CB 0.513 32.093 31.823 -0.405 0.000 0.981 616 V HN 0.953 nan 8.190 nan 0.000 0.478 617 E N 3.430 123.465 120.200 -0.274 0.000 2.340 617 E HA 0.243 4.589 4.350 -0.006 0.000 0.198 617 E C 0.798 177.303 176.600 -0.158 0.000 0.961 617 E CA 0.064 56.366 56.400 -0.164 0.000 0.905 617 E CB 0.741 30.371 29.700 -0.116 0.000 0.884 617 E HN 0.587 nan 8.360 nan 0.000 0.491 618 R N 0.352 120.726 120.500 -0.210 0.000 2.604 618 R HA 0.412 4.748 4.340 -0.006 0.000 0.261 618 R C -1.986 174.202 176.300 -0.188 0.000 1.080 618 R CA -0.378 55.629 56.100 -0.155 0.000 0.917 618 R CB 1.210 31.444 30.300 -0.111 0.000 1.252 618 R HN -0.087 nan 8.270 nan 0.000 0.456 619 I N 2.498 122.989 120.570 -0.131 0.000 2.478 619 I HA 0.391 4.557 4.170 -0.006 0.000 0.287 619 I C -0.845 175.239 176.117 -0.055 0.000 1.042 619 I CA -0.619 60.616 61.300 -0.108 0.000 1.067 619 I CB 2.336 40.276 38.000 -0.100 0.000 1.233 619 I HN 0.560 nan 8.210 nan 0.000 0.431 620 E N 3.913 124.093 120.200 -0.034 0.000 2.343 620 E HA 0.334 4.681 4.350 -0.006 0.000 0.270 620 E C -1.392 175.215 176.600 0.012 0.000 0.895 620 E CA -0.882 55.515 56.400 -0.006 0.000 0.767 620 E CB 1.876 31.579 29.700 0.004 0.000 1.248 620 E HN 0.400 nan 8.360 nan 0.000 0.440 621 D N 0.875 121.288 120.400 0.023 0.000 2.419 621 D HA 0.025 4.661 4.640 -0.006 0.000 0.236 621 D C -0.175 176.156 176.300 0.051 0.000 1.165 621 D CA 0.417 54.437 54.000 0.034 0.000 0.882 621 D CB 1.157 41.980 40.800 0.037 0.000 1.201 621 D HN 0.203 nan 8.370 nan 0.000 0.443 622 S N 0.002 115.722 115.700 0.032 0.000 2.651 622 S HA 0.188 4.655 4.470 -0.006 0.000 0.291 622 S C 1.239 175.869 174.600 0.049 0.000 1.141 622 S CA -0.523 57.681 58.200 0.006 0.000 1.027 622 S CB 0.701 63.817 63.200 -0.139 0.000 1.043 622 S HN 0.518 nan 8.310 nan 0.000 0.530 623 H N 1.605 120.687 119.070 0.019 0.000 2.321 623 H HA -0.020 4.533 4.556 -0.006 0.000 0.295 623 H C 0.768 176.109 175.328 0.022 0.000 1.102 623 H CA 1.007 57.066 56.048 0.018 0.000 1.266 623 H CB -0.656 29.115 29.762 0.016 0.000 1.363 623 H HN 0.439 nan 8.280 nan 0.000 0.492 624 S N 3.140 118.769 115.700 -0.118 0.000 2.516 624 S HA 0.127 4.593 4.470 -0.006 0.000 0.282 624 S C -2.318 172.267 174.600 -0.025 0.000 1.286 624 S CA -1.168 56.993 58.200 -0.065 0.000 1.066 624 S CB 0.842 63.979 63.200 -0.105 0.000 0.884 624 S HN 0.166 nan 8.310 nan 0.000 0.491 625 P HA 0.206 nan 4.420 nan 0.000 0.267 625 P C 1.042 178.356 177.300 0.023 0.000 1.200 625 P CA 0.686 63.798 63.100 0.019 0.000 0.772 625 P CB 0.240 31.954 31.700 0.023 0.000 0.855 626 G N 0.483 109.303 108.800 0.034 0.000 2.155 626 G HA2 -0.191 3.766 3.960 -0.006 0.000 0.257 626 G HA3 -0.191 3.766 3.960 -0.006 0.000 0.257 626 G C -0.077 174.858 174.900 0.059 0.000 0.983 626 G CA 0.025 45.156 45.100 0.051 0.000 0.676 626 G HN 0.526 nan 8.290 nan 0.000 0.528 627 V N -0.023 119.914 119.914 0.038 0.000 2.656 627 V HA 0.881 4.997 4.120 -0.006 0.000 0.307 627 V C 0.369 176.480 176.094 0.028 0.000 1.051 627 V CA -0.293 62.028 62.300 0.034 0.000 0.893 627 V CB 1.799 33.616 31.823 -0.011 0.000 0.999 627 V HN 1.175 nan 8.190 nan 0.000 0.426 628 A N 3.783 126.633 122.820 0.050 0.000 2.354 628 A HA 0.942 5.258 4.320 -0.006 0.000 0.321 628 A C -0.988 176.616 177.584 0.033 0.000 1.125 628 A CA -0.646 51.417 52.037 0.043 0.000 0.799 628 A CB 1.901 20.941 19.000 0.066 0.000 1.293 628 A HN 0.696 nan 8.150 nan 0.000 0.452 629 V N 1.928 121.851 119.914 0.015 0.000 2.448 629 V HA 0.458 4.575 4.120 -0.006 0.000 0.295 629 V C -0.564 175.510 176.094 -0.032 0.000 1.025 629 V CA -0.089 62.218 62.300 0.011 0.000 0.859 629 V CB 1.045 32.881 31.823 0.022 0.000 0.988 629 V HN 0.668 nan 8.190 nan 0.000 0.431 630 I N 3.926 124.464 120.570 -0.052 0.000 2.418 630 I HA 0.442 4.609 4.170 -0.006 0.000 0.287 630 I C -0.380 175.594 176.117 -0.239 0.000 1.008 630 I CA -0.669 60.490 61.300 -0.234 0.000 1.104 630 I CB 2.020 39.797 38.000 -0.371 0.000 1.264 630 I HN 0.564 nan 8.210 nan 0.000 0.438 631 Q N 5.404 125.031 119.800 -0.289 0.000 2.256 631 Q HA 0.525 4.862 4.340 -0.006 0.000 0.254 631 Q C -1.754 174.036 176.000 -0.351 0.000 0.916 631 Q CA 0.112 55.802 55.803 -0.189 0.000 0.932 631 Q CB 0.942 29.612 28.738 -0.114 0.000 1.207 631 Q HN 0.413 nan 8.270 nan 0.000 0.426 632 F N 1.521 121.430 119.950 -0.068 0.000 2.522 632 F HA 0.710 5.233 4.527 -0.007 0.000 0.324 632 F C -0.060 175.710 175.800 -0.050 0.000 1.077 632 F CA -1.032 56.922 58.000 -0.077 0.000 0.944 632 F CB 1.975 40.924 39.000 -0.085 0.000 1.175 632 F HN 0.616 nan 8.300 nan 0.000 0.468 633 A N 2.758 125.668 122.820 0.150 0.000 2.252 633 A HA 0.675 4.992 4.320 -0.006 0.000 0.309 633 A C -0.957 176.683 177.584 0.093 0.000 1.285 633 A CA -0.516 51.576 52.037 0.092 0.000 0.900 633 A CB 0.113 19.135 19.000 0.037 0.000 1.157 633 A HN 0.530 nan 8.150 nan 0.000 0.536 634 V N 2.874 122.827 119.914 0.066 0.000 2.427 634 V HA 0.730 4.847 4.120 -0.006 0.000 0.286 634 V C 1.019 177.123 176.094 0.016 0.000 1.034 634 V CA 0.631 62.947 62.300 0.027 0.000 0.893 634 V CB 0.518 32.344 31.823 0.004 0.000 0.982 634 V HN 1.910 nan 8.190 nan 0.000 0.452 635 G N 3.721 112.518 108.800 -0.005 0.000 2.804 635 G HA2 -0.252 3.705 3.960 -0.006 0.000 0.230 635 G HA3 -0.252 3.705 3.960 -0.006 0.000 0.230 635 G C 0.586 175.451 174.900 -0.059 0.000 1.386 635 G CA 0.579 45.667 45.100 -0.020 0.000 0.875 635 G HN 0.946 nan 8.290 nan 0.000 0.557 636 E N -1.009 119.115 120.200 -0.128 0.000 2.209 636 E HA -0.159 4.188 4.350 -0.006 0.000 0.196 636 E C 1.823 178.203 176.600 -0.366 0.000 0.993 636 E CA 2.042 58.276 56.400 -0.278 0.000 0.819 636 E CB -0.082 29.376 29.700 -0.404 0.000 0.745 636 E HN 0.708 nan 8.360 nan 0.000 0.477 637 H N -1.053 118.013 119.070 -0.007 0.000 2.586 637 H HA 0.359 4.911 4.556 -0.006 0.000 0.273 637 H C -0.346 174.981 175.328 -0.002 0.000 0.997 637 H CA -0.004 56.041 56.048 -0.005 0.000 1.177 637 H CB 0.442 30.203 29.762 -0.003 0.000 1.471 637 H HN -0.011 nan 8.280 nan 0.000 0.538 638 R N 0.351 120.888 120.500 0.061 0.000 3.267 638 R HA -0.147 4.189 4.340 -0.006 0.000 0.254 638 R C -0.403 175.930 176.300 0.055 0.000 0.993 638 R CA 0.168 56.294 56.100 0.044 0.000 0.670 638 R CB -1.825 28.491 30.300 0.028 0.000 1.125 638 R HN 0.372 nan 8.270 nan 0.000 0.434 639 A N 1.550 124.405 122.820 0.059 0.000 2.520 639 A HA 0.097 4.414 4.320 -0.006 0.000 0.245 639 A C 0.646 178.261 177.584 0.052 0.000 1.072 639 A CA 0.086 52.153 52.037 0.050 0.000 0.761 639 A CB 0.366 19.392 19.000 0.044 0.000 1.004 639 A HN 0.250 nan 8.150 nan 0.000 0.499 640 Q N 1.094 120.921 119.800 0.045 0.000 2.288 640 Q HA 0.460 4.796 4.340 -0.006 0.000 0.258 640 Q C -0.818 175.216 176.000 0.057 0.000 0.957 640 Q CA 0.030 55.862 55.803 0.049 0.000 0.919 640 Q CB 1.454 30.211 28.738 0.031 0.000 1.185 640 Q HN 0.444 nan 8.270 nan 0.000 0.408 641 V N 1.463 121.429 119.914 0.087 0.000 2.668 641 V HA 0.314 4.431 4.120 -0.006 0.000 0.304 641 V C -0.444 175.729 176.094 0.131 0.000 1.071 641 V CA -0.715 61.644 62.300 0.098 0.000 0.894 641 V CB 2.196 34.076 31.823 0.095 0.000 1.008 641 V HN 0.726 nan 8.190 nan 0.000 0.425 642 S N 3.951 119.708 115.700 0.094 0.000 2.437 642 S HA 0.780 5.246 4.470 -0.006 0.000 0.305 642 S C -0.885 173.777 174.600 0.104 0.000 1.109 642 S CA -0.395 57.856 58.200 0.085 0.000 1.099 642 S CB 1.265 64.495 63.200 0.050 0.000 1.004 642 S HN 0.528 nan 8.310 nan 0.000 0.475 643 V N 5.216 125.215 119.914 0.140 0.000 2.444 643 V HA 0.463 4.580 4.120 -0.006 0.000 0.294 643 V C -0.143 176.012 176.094 0.102 0.000 1.022 643 V CA -0.743 61.642 62.300 0.141 0.000 0.850 643 V CB 1.632 33.605 31.823 0.250 0.000 0.992 643 V HN 0.916 nan 8.190 nan 0.000 0.426 644 E N 3.563 123.801 120.200 0.062 0.000 2.156 644 E HA 0.686 5.032 4.350 -0.006 0.000 0.279 644 E C -1.068 175.558 176.600 0.043 0.000 0.965 644 E CA -0.398 56.027 56.400 0.043 0.000 0.789 644 E CB 1.696 31.405 29.700 0.014 0.000 1.098 644 E HN 0.643 nan 8.360 nan 0.000 0.397 645 V N 1.457 121.409 119.914 0.063 0.000 3.049 645 V HA 0.447 4.564 4.120 -0.006 0.000 0.309 645 V C -0.262 175.902 176.094 0.117 0.000 1.148 645 V CA -1.255 61.092 62.300 0.079 0.000 0.990 645 V CB 1.282 33.138 31.823 0.056 0.000 1.039 645 V HN 0.609 nan 8.190 nan 0.000 0.430 646 L N 2.425 123.734 121.223 0.144 0.000 2.559 646 L HA 0.074 4.410 4.340 -0.006 0.000 0.282 646 L C 1.860 178.843 176.870 0.189 0.000 1.232 646 L CA 0.446 55.381 54.840 0.159 0.000 0.885 646 L CB 1.171 43.343 42.059 0.189 0.000 1.131 646 L HN 0.898 nan 8.230 nan 0.000 0.498 647 V N -0.036 119.973 119.914 0.158 0.000 2.594 647 V HA -0.182 3.935 4.120 -0.006 0.000 0.253 647 V C 2.008 178.212 176.094 0.184 0.000 1.069 647 V CA 1.545 63.942 62.300 0.161 0.000 1.082 647 V CB -0.851 31.042 31.823 0.117 0.000 0.680 647 V HN 1.012 nan 8.190 nan 0.000 0.469 648 E N 0.251 120.562 120.200 0.186 0.000 2.472 648 E HA -0.207 4.140 4.350 -0.006 0.000 0.200 648 E C 0.807 177.461 176.600 0.090 0.000 1.046 648 E CA -0.150 56.358 56.400 0.179 0.000 0.871 648 E CB -0.662 29.199 29.700 0.267 0.000 0.806 648 E HN 0.721 nan 8.360 nan 0.000 0.533 649 Y N 4.171 124.459 120.300 -0.021 0.000 2.729 649 Y HA 0.016 4.563 4.550 -0.006 0.000 0.331 649 Y C -2.089 173.576 175.900 -0.392 0.000 1.208 649 Y CA -2.039 55.925 58.100 -0.227 0.000 1.521 649 Y CB 0.560 38.887 38.460 -0.222 0.000 1.233 649 Y HN -0.005 nan 8.280 nan 0.000 0.539 650 P HA 0.159 nan 4.420 nan 0.000 0.293 650 P C -1.353 175.816 177.300 -0.218 0.000 1.313 650 P CA 0.057 62.871 63.100 -0.476 0.000 0.787 650 P CB 0.350 31.459 31.700 -0.985 0.000 0.910 651 F N 2.964 123.144 119.950 0.384 0.000 2.422 651 F HA 0.421 4.946 4.527 -0.004 0.000 0.333 651 F C 0.544 176.515 175.800 0.284 0.000 1.095 651 F CA -0.789 57.445 58.000 0.390 0.000 1.038 651 F CB 0.994 40.168 39.000 0.290 0.000 1.156 651 F HN 0.194 nan 8.300 nan 0.000 0.483 652 F N 3.123 123.156 119.950 0.138 0.000 2.405 652 F HA 0.568 5.091 4.527 -0.007 0.000 0.355 652 F C -0.584 175.070 175.800 -0.244 0.000 1.121 652 F CA -0.695 57.068 58.000 -0.395 0.000 1.112 652 F CB 0.648 39.117 39.000 -0.885 0.000 1.126 652 F HN 0.071 nan 8.300 nan 0.000 0.481 653 V N 7.800 127.362 119.914 -0.586 0.000 2.394 653 V HA 0.130 4.247 4.120 -0.006 0.000 0.282 653 V C -0.134 175.797 176.094 -0.271 0.000 1.031 653 V CA -0.977 61.167 62.300 -0.260 0.000 0.881 653 V CB 1.050 32.765 31.823 -0.180 0.000 0.982 653 V HN 0.613 nan 8.190 nan 0.000 0.451 654 F N 4.703 124.549 119.950 -0.173 0.000 2.604 654 F HA 0.363 4.889 4.527 -0.002 0.000 0.393 654 F C 1.399 177.125 175.800 -0.124 0.000 1.043 654 F CA 1.716 59.647 58.000 -0.116 0.000 1.227 654 F CB 0.351 39.310 39.000 -0.068 0.000 1.016 654 F HN 0.856 nan 8.300 nan 0.000 0.556 655 G N 4.060 112.565 108.800 -0.490 0.000 2.155 655 G HA2 -0.368 3.589 3.960 -0.006 0.000 0.257 655 G HA3 -0.368 3.589 3.960 -0.006 0.000 0.257 655 G C 0.476 175.252 174.900 -0.207 0.000 0.983 655 G CA 0.793 45.716 45.100 -0.295 0.000 0.676 655 G HN 0.796 nan 8.290 nan 0.000 0.528 656 Q N -2.160 117.465 119.800 -0.292 0.000 2.353 656 Q HA 0.447 4.784 4.340 -0.006 0.000 0.226 656 Q C 1.329 177.071 176.000 -0.430 0.000 0.741 656 Q CA 1.266 56.903 55.803 -0.278 0.000 0.934 656 Q CB 0.559 29.172 28.738 -0.209 0.000 1.292 656 Q HN 2.014 nan 8.270 nan 0.000 0.481 657 G N 0.634 108.902 108.800 -0.887 0.000 2.587 657 G HA2 -0.273 3.684 3.960 -0.006 0.000 0.212 657 G HA3 -0.273 3.684 3.960 -0.006 0.000 0.212 657 G C -1.277 172.951 174.900 -1.120 0.000 1.327 657 G CA -0.417 43.833 45.100 -1.417 0.000 0.898 657 G HN 0.261 nan 8.290 nan 0.000 0.551 658 W N 1.239 122.224 121.300 -0.525 0.000 2.347 658 W HA 0.460 5.118 4.660 -0.004 0.000 0.333 658 W C 0.723 177.149 176.519 -0.156 0.000 1.383 658 W CA 0.593 57.805 57.345 -0.222 0.000 1.283 658 W CB 0.545 29.963 29.460 -0.069 0.000 1.253 658 W HN 0.602 nan 8.180 nan 0.000 0.563 659 S N 1.771 117.591 115.700 0.201 0.000 2.564 659 S HA 0.744 5.210 4.470 -0.006 0.000 0.274 659 S C -0.579 174.175 174.600 0.257 0.000 1.124 659 S CA -1.013 57.281 58.200 0.156 0.000 0.869 659 S CB 2.000 65.250 63.200 0.083 0.000 1.105 659 S HN 0.454 nan 8.310 nan 0.000 0.472 660 S N -0.834 114.987 115.700 0.202 0.000 2.643 660 S HA 0.390 4.857 4.470 -0.006 0.000 0.270 660 S C 0.101 174.808 174.600 0.179 0.000 1.166 660 S CA -0.659 57.691 58.200 0.250 0.000 0.815 660 S CB 0.344 63.643 63.200 0.165 0.000 1.139 660 S HN 0.678 nan 8.310 nan 0.000 0.472 661 C N 0.551 119.967 119.300 0.192 0.000 2.522 661 C HA 0.402 4.859 4.460 -0.006 0.000 0.271 661 C C 1.226 176.276 174.990 0.099 0.000 1.425 661 C CA 0.078 59.171 59.018 0.124 0.000 1.751 661 C CB -1.662 26.153 27.740 0.125 0.000 1.775 661 C HN 0.765 nan 8.230 nan 0.000 0.557 662 C N 0.753 120.119 119.300 0.109 0.000 3.384 662 C HA 0.292 4.749 4.460 -0.006 0.000 0.294 662 C C -1.757 173.286 174.990 0.089 0.000 1.062 662 C CA -1.117 57.955 59.018 0.090 0.000 1.325 662 C CB -0.297 27.497 27.740 0.090 0.000 1.793 662 C HN 0.261 nan 8.230 nan 0.000 0.563 663 P HA -0.191 nan 4.420 nan 0.000 0.216 663 P C 1.508 178.851 177.300 0.071 0.000 1.153 663 P CA 1.537 64.680 63.100 0.072 0.000 0.858 663 P CB 0.125 31.860 31.700 0.058 0.000 0.789 664 E N 0.117 120.356 120.200 0.064 0.000 2.077 664 E HA -0.248 4.099 4.350 -0.006 0.000 0.193 664 E C 2.276 178.919 176.600 0.072 0.000 0.989 664 E CA 0.988 57.424 56.400 0.059 0.000 0.800 664 E CB -0.260 29.468 29.700 0.047 0.000 0.746 664 E HN 0.045 nan 8.360 nan 0.000 0.452 665 R N -0.047 120.503 120.500 0.084 0.000 2.090 665 R HA -0.069 4.267 4.340 -0.006 0.000 0.228 665 R C 2.175 178.568 176.300 0.154 0.000 1.110 665 R CA 1.810 57.972 56.100 0.103 0.000 0.973 665 R CB -0.269 30.095 30.300 0.106 0.000 0.869 665 R HN 0.134 nan 8.270 nan 0.000 0.440 666 T N 0.283 114.933 114.554 0.160 0.000 2.746 666 T HA -0.097 4.250 4.350 -0.006 0.000 0.267 666 T C 1.906 176.733 174.700 0.211 0.000 1.039 666 T CA 1.735 63.962 62.100 0.212 0.000 1.142 666 T CB -0.185 68.715 68.868 0.053 0.000 0.866 666 T HN 0.263 nan 8.240 nan 0.000 0.444 667 S N 1.698 117.470 115.700 0.119 0.000 2.368 667 S HA -0.184 4.283 4.470 -0.006 0.000 0.225 667 S C 2.308 176.962 174.600 0.089 0.000 1.030 667 S CA 1.421 59.677 58.200 0.093 0.000 0.999 667 S CB -0.385 62.854 63.200 0.066 0.000 0.844 667 S HN 0.770 nan 8.310 nan 0.000 0.459 668 Q N 0.762 120.610 119.800 0.080 0.000 2.123 668 Q HA 0.030 4.367 4.340 -0.006 0.000 0.199 668 Q C 1.950 177.964 176.000 0.024 0.000 0.966 668 Q CA 1.096 56.925 55.803 0.044 0.000 0.845 668 Q CB -0.390 28.366 28.738 0.030 0.000 0.907 668 Q HN 0.450 nan 8.270 nan 0.000 0.439 669 L N -0.999 120.256 121.223 0.054 0.000 2.209 669 L HA 0.094 4.431 4.340 -0.006 0.000 0.207 669 L C 1.271 177.993 176.870 -0.247 0.000 1.094 669 L CA 0.570 55.365 54.840 -0.075 0.000 0.790 669 L CB 0.082 42.130 42.059 -0.019 0.000 0.932 669 L HN 0.146 nan 8.230 nan 0.000 0.447 670 F N -1.314 118.615 119.950 -0.036 0.000 2.682 670 F HA 0.133 4.658 4.527 -0.004 0.000 0.308 670 F C 0.452 176.187 175.800 -0.108 0.000 1.093 670 F CA -0.496 57.442 58.000 -0.104 0.000 1.244 670 F CB 0.152 39.018 39.000 -0.223 0.000 1.052 670 F HN -0.046 nan 8.300 nan 0.000 0.573 671 D N 1.835 122.286 120.400 0.085 0.000 2.697 671 D HA -0.176 4.460 4.640 -0.006 0.000 0.238 671 D C -1.134 175.189 176.300 0.039 0.000 1.152 671 D CA 0.777 54.802 54.000 0.042 0.000 0.666 671 D CB -0.946 39.862 40.800 0.013 0.000 1.037 671 D HN 0.258 nan 8.370 nan 0.000 0.423 672 L N -2.864 118.383 121.223 0.040 0.000 2.479 672 L HA 0.885 5.222 4.340 -0.006 0.000 0.255 672 L C -2.715 174.194 176.870 0.064 0.000 1.026 672 L CA -2.226 52.634 54.840 0.033 0.000 0.842 672 L CB 0.624 42.646 42.059 -0.062 0.000 1.444 672 L HN -0.298 nan 8.230 nan 0.000 0.409 673 P HA 0.329 nan 4.420 nan 0.000 0.276 673 P C -1.055 176.321 177.300 0.127 0.000 1.230 673 P CA -0.287 62.874 63.100 0.102 0.000 0.776 673 P CB 0.933 32.695 31.700 0.103 0.000 0.888 674 C N 3.051 122.406 119.300 0.093 0.000 2.686 674 C HA 0.573 5.029 4.460 -0.006 0.000 0.318 674 C C 0.012 175.040 174.990 0.065 0.000 1.160 674 C CA -0.004 59.074 59.018 0.100 0.000 1.396 674 C CB 0.804 28.593 27.740 0.082 0.000 1.924 674 C HN 0.582 nan 8.230 nan 0.000 0.471 675 S N 2.755 118.485 115.700 0.050 0.000 2.672 675 S HA 0.421 4.887 4.470 -0.006 0.000 0.276 675 S C -0.552 174.072 174.600 0.041 0.000 1.207 675 S CA -0.516 57.699 58.200 0.024 0.000 1.002 675 S CB 0.976 64.167 63.200 -0.014 0.000 0.998 675 S HN 0.768 nan 8.310 nan 0.000 0.542 676 K N 1.311 121.728 120.400 0.029 0.000 2.368 676 K HA 0.204 4.521 4.320 -0.006 0.000 0.282 676 K C -0.576 176.040 176.600 0.027 0.000 1.035 676 K CA -0.464 55.843 56.287 0.034 0.000 0.973 676 K CB 0.233 32.745 32.500 0.020 0.000 0.957 676 K HN 0.367 nan 8.250 nan 0.000 0.474 677 L N 3.119 124.371 121.223 0.048 0.000 2.416 677 L HA 0.145 4.481 4.340 -0.006 0.000 0.272 677 L C -0.730 176.126 176.870 -0.023 0.000 1.161 677 L CA 0.979 55.831 54.840 0.021 0.000 0.845 677 L CB 1.190 43.282 42.059 0.055 0.000 1.119 677 L HN 0.581 nan 8.230 nan 0.000 0.464 678 S N 2.339 118.008 115.700 -0.051 0.000 2.570 678 S HA 0.555 5.021 4.470 -0.006 0.000 0.286 678 S C -0.917 173.627 174.600 -0.093 0.000 1.099 678 S CA -0.736 57.427 58.200 -0.062 0.000 0.913 678 S CB 1.936 65.110 63.200 -0.043 0.000 1.085 678 S HN 0.422 nan 8.310 nan 0.000 0.480 679 V N 2.305 122.162 119.914 -0.095 0.000 2.720 679 V HA 0.334 4.451 4.120 -0.006 0.000 0.307 679 V C 1.557 177.603 176.094 -0.080 0.000 1.071 679 V CA 1.818 64.055 62.300 -0.106 0.000 1.199 679 V CB -0.007 31.762 31.823 -0.090 0.000 0.900 679 V HN 1.348 nan 8.190 nan 0.000 0.494 680 G N 3.606 112.356 108.800 -0.083 0.000 2.254 680 G HA2 -0.189 3.768 3.960 -0.006 0.000 0.225 680 G HA3 -0.189 3.768 3.960 -0.006 0.000 0.225 680 G C -0.046 174.825 174.900 -0.049 0.000 1.003 680 G CA -0.005 45.061 45.100 -0.057 0.000 0.622 680 G HN 0.680 nan 8.290 nan 0.000 0.507 681 D N 1.000 121.364 120.400 -0.059 0.000 2.458 681 D HA 0.408 5.045 4.640 -0.006 0.000 0.243 681 D C 0.525 176.816 176.300 -0.015 0.000 1.146 681 D CA 0.290 54.267 54.000 -0.038 0.000 0.877 681 D CB 1.616 42.386 40.800 -0.050 0.000 1.176 681 D HN 0.223 nan 8.370 nan 0.000 0.461 682 V N 3.667 123.589 119.914 0.015 0.000 2.348 682 V HA 0.144 4.261 4.120 -0.006 0.000 0.270 682 V C 0.252 176.386 176.094 0.067 0.000 1.037 682 V CA -0.736 61.580 62.300 0.027 0.000 0.872 682 V CB 0.969 32.780 31.823 -0.020 0.000 1.002 682 V HN 0.641 nan 8.190 nan 0.000 0.464 683 C N 7.271 126.620 119.300 0.082 0.000 2.330 683 C HA 0.701 5.158 4.460 -0.006 0.000 0.344 683 C C 0.366 175.424 174.990 0.114 0.000 1.273 683 C CA -0.663 58.427 59.018 0.120 0.000 1.879 683 C CB -0.551 27.277 27.740 0.147 0.000 2.376 683 C HN 0.857 nan 8.230 nan 0.000 0.534 684 I N 0.489 121.139 120.570 0.133 0.000 3.108 684 I HA 0.813 4.980 4.170 -0.006 0.000 0.312 684 I C -0.340 175.907 176.117 0.217 0.000 1.095 684 I CA -0.297 61.081 61.300 0.130 0.000 1.000 684 I CB 2.057 40.114 38.000 0.096 0.000 1.229 684 I HN 0.424 nan 8.210 nan 0.000 0.454 685 S N 2.674 118.534 115.700 0.267 0.000 2.513 685 S HA 0.572 5.039 4.470 -0.006 0.000 0.299 685 S C -0.728 174.070 174.600 0.331 0.000 1.087 685 S CA -0.571 57.821 58.200 0.319 0.000 1.012 685 S CB 1.897 65.205 63.200 0.179 0.000 1.044 685 S HN 0.606 nan 8.310 nan 0.000 0.485 686 L N 3.993 125.279 121.223 0.104 0.000 2.315 686 L HA 0.572 4.909 4.340 -0.006 0.000 0.283 686 L C 0.168 176.951 176.870 -0.144 0.000 1.089 686 L CA 0.652 55.277 54.840 -0.358 0.000 0.833 686 L CB 0.108 41.629 42.059 -0.896 0.000 1.170 686 L HN 0.882 nan 8.230 nan 0.000 0.442 687 T N 1.064 115.566 114.554 -0.087 0.000 2.841 687 T HA 0.370 4.717 4.350 -0.006 0.000 0.296 687 T C 0.978 175.649 174.700 -0.047 0.000 1.166 687 T CA -0.853 61.219 62.100 -0.046 0.000 1.007 687 T CB 0.668 69.536 68.868 -0.000 0.000 1.253 687 T HN 0.434 nan 8.240 nan 0.000 0.511 688 L N 0.609 121.813 121.223 -0.033 0.000 2.275 688 L HA 0.313 4.649 4.340 -0.006 0.000 0.215 688 L C 1.453 178.316 176.870 -0.012 0.000 1.119 688 L CA 1.612 56.437 54.840 -0.026 0.000 0.790 688 L CB -1.221 40.826 42.059 -0.020 0.000 0.919 688 L HN 1.108 nan 8.230 nan 0.000 0.443 689 K N 0.000 120.399 120.400 -0.002 0.000 2.780 689 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 689 K CA 0.000 56.291 56.287 0.006 0.000 0.838 689 K CB 0.000 nan 32.500 nan 0.000 1.064 689 K HN 0.000 nan 8.250 nan 0.000 0.543