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_D DATA FIRST_RESID 562 DATA SEQUENCE GSPAAAPPTL PPYFMKGSII QLANGELKKV EDLKTEDFIQ SAEISNDLKI DATA SEQUENCE DSSTVERIED SHSPGVAVIQ FAVGEHRAQV SVEVLVEYPF FVFGQGWSSC DATA SEQUENCE CPERTSQLFD LPCSKLSVGD VCISLTLKNL KNG 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 3.965 3.960 0.009 0.000 0.244 562 G C 0.000 174.951 174.900 0.086 0.000 0.946 562 G CA 0.000 45.134 45.100 0.057 0.000 0.502 563 S N 1.269 117.012 115.700 0.072 0.000 2.594 563 S HA 0.474 4.949 4.470 0.009 0.000 0.322 563 S C -1.867 172.764 174.600 0.051 0.000 1.085 563 S CA -1.118 57.123 58.200 0.069 0.000 1.116 563 S CB 2.115 65.346 63.200 0.051 0.000 0.979 563 S HN 0.415 nan 8.310 nan 0.000 0.465 564 P HA -0.059 nan 4.420 nan 0.000 0.221 564 P C 1.258 178.580 177.300 0.037 0.000 1.145 564 P CA 0.710 63.836 63.100 0.043 0.000 0.795 564 P CB 0.059 31.787 31.700 0.046 0.000 0.775 565 A N -0.156 122.683 122.820 0.033 0.000 2.168 565 A HA 0.135 4.460 4.320 0.009 0.000 0.215 565 A C 2.070 179.690 177.584 0.059 0.000 1.152 565 A CA 1.372 53.434 52.037 0.041 0.000 0.716 565 A CB -1.016 18.007 19.000 0.038 0.000 0.794 565 A HN 0.223 nan 8.150 nan 0.000 0.465 566 A N -0.924 121.928 122.820 0.053 0.000 2.308 566 A HA 0.654 4.979 4.320 0.009 0.000 0.217 566 A C 1.143 178.757 177.584 0.049 0.000 1.216 566 A CA 0.536 52.608 52.037 0.059 0.000 0.864 566 A CB -0.552 18.479 19.000 0.052 0.000 0.902 566 A HN 0.772 nan 8.150 nan 0.000 0.499 567 A N 0.528 123.374 122.820 0.043 0.000 2.371 567 A HA 0.561 4.886 4.320 0.009 0.000 0.257 567 A C -1.164 176.441 177.584 0.034 0.000 1.089 567 A CA -1.237 50.821 52.037 0.034 0.000 0.794 567 A CB 0.215 19.233 19.000 0.030 0.000 1.029 567 A HN 0.125 nan 8.150 nan 0.000 0.488 568 P HA -0.119 nan 4.420 nan 0.000 0.216 568 P C -1.320 175.998 177.300 0.031 0.000 1.150 568 P CA 1.581 64.693 63.100 0.020 0.000 0.843 568 P CB -0.611 31.095 31.700 0.008 0.000 0.787 569 P HA 0.079 nan 4.420 nan 0.000 0.249 569 P C 0.554 177.889 177.300 0.059 0.000 1.229 569 P CA 1.131 64.259 63.100 0.046 0.000 0.788 569 P CB 0.026 31.746 31.700 0.032 0.000 1.072 570 T N -0.780 113.807 114.554 0.054 0.000 2.971 570 T HA 0.206 4.561 4.350 0.009 0.000 0.252 570 T C 0.789 175.560 174.700 0.118 0.000 1.022 570 T CA -0.233 61.885 62.100 0.029 0.000 0.980 570 T CB -0.023 68.849 68.868 0.006 0.000 1.044 570 T HN -0.021 nan 8.240 nan 0.000 0.501 571 L N 2.931 124.226 121.223 0.120 0.000 2.514 571 L HA 0.173 4.518 4.340 0.009 0.000 0.280 571 L C -2.261 174.674 176.870 0.109 0.000 1.223 571 L CA -1.631 53.279 54.840 0.116 0.000 0.864 571 L CB -0.184 41.921 42.059 0.075 0.000 1.118 571 L HN -0.060 nan 8.230 nan 0.000 0.494 572 P HA 0.038 nan 4.420 nan 0.000 0.267 572 P C -2.359 174.632 177.300 -0.516 0.000 1.205 572 P CA -0.901 61.941 63.100 -0.429 0.000 0.765 572 P CB 0.015 31.384 31.700 -0.551 0.000 0.828 573 P HA 0.065 nan 4.420 nan 0.000 0.238 573 P C -0.022 177.393 177.300 0.191 0.000 1.794 573 P CA -0.224 62.908 63.100 0.053 0.000 1.088 573 P CB -0.220 31.585 31.700 0.174 0.000 1.923 574 Y N 1.219 121.551 120.300 0.054 0.000 2.315 574 Y HA -0.177 4.378 4.550 0.008 0.000 0.288 574 Y C 2.059 177.842 175.900 -0.194 0.000 1.154 574 Y CA 1.266 59.066 58.100 -0.501 0.000 1.229 574 Y CB -1.130 37.087 38.460 -0.405 0.000 0.980 574 Y HN 0.229 nan 8.280 nan 0.000 0.540 575 F N 0.037 119.954 119.950 -0.055 0.000 2.802 575 F HA 0.035 4.570 4.527 0.013 0.000 0.300 575 F C 1.660 177.438 175.800 -0.036 0.000 1.168 575 F CA -0.246 57.727 58.000 -0.046 0.000 1.433 575 F CB -1.393 37.599 39.000 -0.012 0.000 1.115 575 F HN 0.176 nan 8.300 nan 0.000 0.582 576 M N 0.515 119.980 119.600 -0.225 0.000 2.659 576 M HA 0.094 4.579 4.480 0.009 0.000 0.243 576 M C 0.787 177.004 176.300 -0.139 0.000 1.111 576 M CA 0.412 55.517 55.300 -0.324 0.000 1.070 576 M CB -0.460 32.045 32.600 -0.158 0.000 1.525 576 M HN 0.105 nan 8.290 nan 0.000 0.517 577 K N 1.953 122.293 120.400 -0.101 0.000 2.472 577 K HA 0.122 4.447 4.320 0.009 0.000 0.280 577 K C 0.841 177.389 176.600 -0.086 0.000 1.028 577 K CA 1.183 57.424 56.287 -0.076 0.000 1.045 577 K CB -0.075 32.338 32.500 -0.144 0.000 0.902 577 K HN 0.625 nan 8.250 nan 0.000 0.478 578 G N 2.634 111.400 108.800 -0.056 0.000 2.155 578 G HA2 -0.308 3.657 3.960 0.009 0.000 0.257 578 G HA3 -0.308 3.657 3.960 0.009 0.000 0.257 578 G C 0.021 174.881 174.900 -0.068 0.000 0.983 578 G CA 0.562 45.632 45.100 -0.051 0.000 0.676 578 G HN 0.875 nan 8.290 nan 0.000 0.528 579 S N -0.790 114.855 115.700 -0.092 0.000 2.645 579 S HA 0.768 5.243 4.470 0.009 0.000 0.266 579 S C 0.186 174.752 174.600 -0.057 0.000 1.258 579 S CA -0.652 57.483 58.200 -0.107 0.000 0.990 579 S CB 1.954 65.050 63.200 -0.173 0.000 0.967 579 S HN 0.590 nan 8.310 nan 0.000 0.556 580 I N 1.400 121.936 120.570 -0.057 0.000 2.406 580 I HA 0.344 4.519 4.170 0.009 0.000 0.290 580 I C -0.785 175.307 176.117 -0.042 0.000 0.999 580 I CA -0.855 60.424 61.300 -0.036 0.000 1.124 580 I CB 1.504 39.485 38.000 -0.033 0.000 1.289 580 I HN 0.471 nan 8.210 nan 0.000 0.441 581 I N 5.157 125.705 120.570 -0.036 0.000 2.331 581 I HA 0.215 4.390 4.170 0.009 0.000 0.292 581 I C 0.141 176.218 176.117 -0.065 0.000 0.998 581 I CA -0.615 60.655 61.300 -0.050 0.000 1.267 581 I CB 1.309 39.276 38.000 -0.054 0.000 1.386 581 I HN 0.591 nan 8.210 nan 0.000 0.476 582 Q N 6.338 126.101 119.800 -0.062 0.000 2.307 582 Q HA 0.386 4.731 4.340 0.009 0.000 0.259 582 Q C -1.160 174.785 176.000 -0.091 0.000 0.998 582 Q CA 0.014 55.779 55.803 -0.064 0.000 0.923 582 Q CB 0.669 29.380 28.738 -0.045 0.000 1.196 582 Q HN 0.542 nan 8.270 nan 0.000 0.416 583 L N 3.379 124.535 121.223 -0.111 0.000 2.395 583 L HA 0.345 4.690 4.340 0.009 0.000 0.269 583 L C 1.186 177.996 176.870 -0.100 0.000 1.133 583 L CA -0.118 54.636 54.840 -0.143 0.000 0.812 583 L CB 0.936 42.894 42.059 -0.168 0.000 1.125 583 L HN 0.928 nan 8.230 nan 0.000 0.452 584 A N 2.350 125.111 122.820 -0.099 0.000 1.972 584 A HA -0.202 4.123 4.320 0.009 0.000 0.219 584 A C 1.739 179.291 177.584 -0.054 0.000 1.169 584 A CA 1.751 53.751 52.037 -0.063 0.000 0.635 584 A CB -0.741 18.229 19.000 -0.051 0.000 0.810 584 A HN 0.961 nan 8.150 nan 0.000 0.446 585 N N -0.495 118.166 118.700 -0.066 0.000 2.635 585 N HA 0.122 4.868 4.740 0.009 0.000 0.191 585 N C 1.080 176.562 175.510 -0.046 0.000 1.155 585 N CA 1.725 54.743 53.050 -0.052 0.000 0.927 585 N CB -0.678 37.774 38.487 -0.058 0.000 0.976 585 N HN 0.908 nan 8.380 nan 0.000 0.448 586 G N -1.120 107.651 108.800 -0.049 0.000 2.234 586 G HA2 -0.288 3.677 3.960 0.009 0.000 0.235 586 G HA3 -0.288 3.677 3.960 0.009 0.000 0.235 586 G C -0.187 174.687 174.900 -0.042 0.000 0.997 586 G CA 0.200 45.276 45.100 -0.039 0.000 0.623 586 G HN 0.524 nan 8.290 nan 0.000 0.514 587 E N -0.056 120.113 120.200 -0.051 0.000 2.371 587 E HA 0.619 4.974 4.350 0.009 0.000 0.257 587 E C 0.063 176.630 176.600 -0.056 0.000 1.134 587 E CA -0.352 56.018 56.400 -0.049 0.000 0.919 587 E CB 0.971 30.640 29.700 -0.053 0.000 1.025 587 E HN 0.317 nan 8.360 nan 0.000 0.438 588 L N 2.125 123.321 121.223 -0.045 0.000 2.322 588 L HA 0.444 4.789 4.340 0.009 0.000 0.281 588 L C -0.208 176.639 176.870 -0.040 0.000 1.014 588 L CA -0.709 54.105 54.840 -0.044 0.000 0.815 588 L CB 0.993 43.033 42.059 -0.032 0.000 1.247 588 L HN 0.198 nan 8.230 nan 0.000 0.421 589 K N 2.987 123.362 120.400 -0.042 0.000 2.427 589 K HA 0.426 4.751 4.320 0.009 0.000 0.252 589 K C -1.022 175.577 176.600 -0.002 0.000 0.931 589 K CA -0.909 55.364 56.287 -0.024 0.000 0.793 589 K CB 2.662 35.138 32.500 -0.041 0.000 1.211 589 K HN 0.424 nan 8.250 nan 0.000 0.426 590 K N 1.108 121.519 120.400 0.018 0.000 2.401 590 K HA 0.023 4.349 4.320 0.009 0.000 0.278 590 K C 1.300 177.948 176.600 0.080 0.000 1.018 590 K CA -0.176 56.131 56.287 0.032 0.000 0.981 590 K CB 1.019 33.538 32.500 0.032 0.000 0.933 590 K HN 0.283 nan 8.250 nan 0.000 0.477 591 V N 3.493 123.458 119.914 0.085 0.000 2.380 591 V HA -0.257 3.868 4.120 0.009 0.000 0.251 591 V C 2.235 178.530 176.094 0.334 0.000 1.063 591 V CA 2.318 64.728 62.300 0.184 0.000 1.055 591 V CB -0.470 31.399 31.823 0.076 0.000 0.657 591 V HN 0.934 nan 8.190 nan 0.000 0.455 592 E N -0.896 119.423 120.200 0.198 0.000 2.338 592 E HA -0.226 4.129 4.350 0.009 0.000 0.197 592 E C 1.063 177.835 176.600 0.286 0.000 1.007 592 E CA 1.541 58.084 56.400 0.239 0.000 0.849 592 E CB -0.457 29.313 29.700 0.117 0.000 0.774 592 E HN 0.635 nan 8.360 nan 0.000 0.506 593 D N 0.758 121.289 120.400 0.219 0.000 2.349 593 D HA 0.187 4.832 4.640 0.009 0.000 0.214 593 D C 0.466 176.866 176.300 0.167 0.000 1.063 593 D CA -0.124 53.974 54.000 0.163 0.000 0.847 593 D CB 0.277 41.132 40.800 0.092 0.000 0.933 593 D HN 0.165 nan 8.370 nan 0.000 0.513 594 L N 1.027 122.397 121.223 0.245 0.000 2.490 594 L HA 0.025 4.370 4.340 0.009 0.000 0.274 594 L C 0.515 177.528 176.870 0.238 0.000 1.201 594 L CA 0.586 55.507 54.840 0.136 0.000 0.869 594 L CB 0.435 42.545 42.059 0.085 0.000 1.123 594 L HN -0.343 nan 8.230 nan 0.000 0.484 595 K N 0.580 121.056 120.400 0.127 0.000 2.340 595 K HA 0.325 4.650 4.320 0.009 0.000 0.244 595 K C 0.813 177.562 176.600 0.249 0.000 0.973 595 K CA -0.564 55.872 56.287 0.248 0.000 0.828 595 K CB 1.809 34.369 32.500 0.100 0.000 1.226 595 K HN 0.401 nan 8.250 nan 0.000 0.437 596 T N 0.261 114.999 114.554 0.306 0.000 2.699 596 T HA -0.220 4.136 4.350 0.009 0.000 0.268 596 T C 1.387 176.172 174.700 0.141 0.000 1.036 596 T CA 1.884 64.112 62.100 0.214 0.000 1.147 596 T CB -0.102 68.696 68.868 -0.118 0.000 0.862 596 T HN 0.689 nan 8.240 nan 0.000 0.446 597 E N 0.649 120.885 120.200 0.059 0.000 2.118 597 E HA -0.214 4.141 4.350 0.009 0.000 0.195 597 E C 1.685 178.295 176.600 0.016 0.000 0.992 597 E CA 1.333 57.756 56.400 0.037 0.000 0.804 597 E CB -0.053 29.654 29.700 0.011 0.000 0.741 597 E HN 0.439 nan 8.360 nan 0.000 0.458 598 D N -0.182 120.198 120.400 -0.034 0.000 2.123 598 D HA -0.183 4.462 4.640 0.009 0.000 0.196 598 D C 1.749 177.917 176.300 -0.221 0.000 0.992 598 D CA 1.101 55.003 54.000 -0.164 0.000 0.833 598 D CB -0.413 40.209 40.800 -0.297 0.000 0.954 598 D HN 0.273 nan 8.370 nan 0.000 0.455 599 F N 0.949 120.795 119.950 -0.173 0.000 2.113 599 F HA -0.045 4.486 4.527 0.007 0.000 0.297 599 F C 2.543 178.309 175.800 -0.057 0.000 1.103 599 F CA 0.517 58.434 58.000 -0.138 0.000 1.248 599 F CB -0.469 38.430 39.000 -0.168 0.000 0.999 599 F HN -0.099 nan 8.300 nan 0.000 0.475 600 I N -0.279 120.394 120.570 0.173 0.000 2.179 600 I HA -0.329 3.847 4.170 0.009 0.000 0.242 600 I C 2.368 178.521 176.117 0.059 0.000 1.088 600 I CA 1.452 62.824 61.300 0.120 0.000 1.357 600 I CB -0.603 37.472 38.000 0.125 0.000 1.051 600 I HN 0.210 nan 8.210 nan 0.000 0.409 601 Q N 0.141 119.957 119.800 0.028 0.000 2.084 601 Q HA -0.174 4.171 4.340 0.009 0.000 0.202 601 Q C 2.434 178.426 176.000 -0.014 0.000 0.978 601 Q CA 1.928 57.732 55.803 0.000 0.000 0.844 601 Q CB -0.125 28.602 28.738 -0.018 0.000 0.898 601 Q HN 0.426 nan 8.270 nan 0.000 0.426 602 S N 0.661 116.339 115.700 -0.036 0.000 2.368 602 S HA -0.159 4.316 4.470 0.009 0.000 0.225 602 S C 2.045 176.638 174.600 -0.012 0.000 1.030 602 S CA 0.974 59.146 58.200 -0.048 0.000 0.999 602 S CB -0.285 62.852 63.200 -0.104 0.000 0.844 602 S HN 0.502 nan 8.310 nan 0.000 0.459 603 A N 1.555 124.385 122.820 0.017 0.000 1.877 603 A HA -0.151 4.174 4.320 0.009 0.000 0.216 603 A C 2.016 179.611 177.584 0.017 0.000 1.186 603 A CA 1.558 53.612 52.037 0.028 0.000 0.620 603 A CB -0.630 18.401 19.000 0.053 0.000 0.822 603 A HN 0.515 nan 8.150 nan 0.000 0.443 604 E N -0.852 119.358 120.200 0.018 0.000 2.118 604 E HA -0.164 4.191 4.350 0.009 0.000 0.195 604 E C 1.768 178.370 176.600 0.004 0.000 0.992 604 E CA 1.263 57.670 56.400 0.012 0.000 0.804 604 E CB -0.194 29.515 29.700 0.015 0.000 0.741 604 E HN 0.666 nan 8.360 nan 0.000 0.458 605 I N 0.254 120.824 120.570 -0.001 0.000 2.500 605 I HA -0.111 4.064 4.170 0.009 0.000 0.252 605 I C 1.166 177.280 176.117 -0.006 0.000 1.142 605 I CA 0.193 61.490 61.300 -0.006 0.000 1.451 605 I CB 0.368 38.361 38.000 -0.013 0.000 1.093 605 I HN -0.101 nan 8.210 nan 0.000 0.430 606 S N 0.746 116.443 115.700 -0.005 0.000 2.452 606 S HA 0.117 4.592 4.470 0.009 0.000 0.284 606 S C 0.824 175.424 174.600 -0.001 0.000 1.171 606 S CA -0.648 57.549 58.200 -0.005 0.000 1.064 606 S CB 0.475 63.671 63.200 -0.007 0.000 0.967 606 S HN 0.259 nan 8.310 nan 0.000 0.484 607 N N 4.132 122.831 118.700 -0.001 0.000 2.289 607 N HA -0.076 4.669 4.740 0.009 0.000 0.184 607 N C 0.444 175.955 175.510 0.002 0.000 1.016 607 N CA 1.274 54.325 53.050 0.000 0.000 0.872 607 N CB -0.102 38.385 38.487 -0.000 0.000 0.973 607 N HN 0.617 nan 8.380 nan 0.000 0.433 608 D N -0.458 119.943 120.400 0.002 0.000 2.367 608 D HA 0.172 4.817 4.640 0.009 0.000 0.207 608 D C 0.105 176.409 176.300 0.006 0.000 1.034 608 D CA 0.179 54.181 54.000 0.004 0.000 0.861 608 D CB 0.533 41.335 40.800 0.004 0.000 0.943 608 D HN 0.217 nan 8.370 nan 0.000 0.515 609 L N 0.721 121.948 121.223 0.007 0.000 2.330 609 L HA 0.481 4.826 4.340 0.009 0.000 0.271 609 L C 0.035 176.914 176.870 0.014 0.000 1.013 609 L CA -0.890 53.958 54.840 0.012 0.000 0.816 609 L CB 1.972 44.038 42.059 0.012 0.000 1.287 609 L HN -0.206 nan 8.230 nan 0.000 0.435 610 K N 0.944 121.355 120.400 0.018 0.000 2.480 610 K HA 0.643 4.968 4.320 0.009 0.000 0.258 610 K C -0.971 175.648 176.600 0.031 0.000 0.990 610 K CA -0.937 55.361 56.287 0.018 0.000 0.857 610 K CB 1.942 34.445 32.500 0.004 0.000 1.384 610 K HN 0.289 nan 8.250 nan 0.000 0.446 611 I N 1.435 122.024 120.570 0.033 0.000 2.692 611 I HA 0.009 4.184 4.170 0.009 0.000 0.284 611 I C -0.216 175.906 176.117 0.008 0.000 1.159 611 I CA 0.366 61.690 61.300 0.039 0.000 1.423 611 I CB 0.497 38.519 38.000 0.036 0.000 1.380 611 I HN 0.630 nan 8.210 nan 0.000 0.580 612 D N 4.138 124.541 120.400 0.005 0.000 2.350 612 D HA 0.595 5.240 4.640 0.009 0.000 0.245 612 D C -1.044 175.236 176.300 -0.034 0.000 1.036 612 D CA -0.229 53.761 54.000 -0.017 0.000 0.848 612 D CB 1.544 42.341 40.800 -0.005 0.000 1.307 612 D HN 0.500 nan 8.370 nan 0.000 0.469 613 S N 0.832 116.504 115.700 -0.046 0.000 2.564 613 S HA 0.815 5.290 4.470 0.009 0.000 0.274 613 S C -1.178 173.392 174.600 -0.050 0.000 1.124 613 S CA -0.766 57.404 58.200 -0.049 0.000 0.869 613 S CB 1.623 64.791 63.200 -0.054 0.000 1.105 613 S HN 0.196 nan 8.310 nan 0.000 0.472 614 S N 1.096 116.770 115.700 -0.042 0.000 2.571 614 S HA 0.705 5.180 4.470 0.009 0.000 0.284 614 S C -0.945 173.725 174.600 0.117 0.000 1.128 614 S CA -0.631 57.562 58.200 -0.011 0.000 0.970 614 S CB 1.920 64.992 63.200 -0.214 0.000 1.039 614 S HN 0.817 nan 8.310 nan 0.000 0.485 615 T N 2.244 116.888 114.554 0.150 0.000 2.794 615 T HA 0.382 4.737 4.350 0.009 0.000 0.280 615 T C -0.012 174.736 174.700 0.080 0.000 0.987 615 T CA -0.446 61.713 62.100 0.098 0.000 0.993 615 T CB 1.066 69.945 68.868 0.019 0.000 0.939 615 T HN 0.372 nan 8.240 nan 0.000 0.449 616 V N 4.396 124.271 119.914 -0.064 0.000 2.485 616 V HA 0.060 4.185 4.120 0.009 0.000 0.287 616 V C 1.232 177.198 176.094 -0.214 0.000 1.022 616 V CA 0.517 62.622 62.300 -0.326 0.000 1.067 616 V CB 0.312 31.928 31.823 -0.345 0.000 0.967 616 V HN 0.940 nan 8.190 nan 0.000 0.479 617 E N 3.777 123.837 120.200 -0.234 0.000 2.251 617 E HA 0.190 4.545 4.350 0.009 0.000 0.194 617 E C 0.890 177.403 176.600 -0.145 0.000 0.964 617 E CA 0.158 56.473 56.400 -0.142 0.000 0.868 617 E CB 0.705 30.349 29.700 -0.092 0.000 0.828 617 E HN 0.574 nan 8.360 nan 0.000 0.481 618 R N 0.365 120.746 120.500 -0.199 0.000 2.629 618 R HA 0.441 4.786 4.340 0.009 0.000 0.266 618 R C -1.925 174.261 176.300 -0.190 0.000 1.051 618 R CA -0.418 55.592 56.100 -0.150 0.000 0.895 618 R CB 1.374 31.608 30.300 -0.111 0.000 1.246 618 R HN -0.089 nan 8.270 nan 0.000 0.459 619 I N 2.935 123.424 120.570 -0.135 0.000 2.468 619 I HA 0.359 4.535 4.170 0.009 0.000 0.285 619 I C -0.624 175.453 176.117 -0.067 0.000 1.039 619 I CA -0.483 60.747 61.300 -0.117 0.000 1.074 619 I CB 2.087 40.025 38.000 -0.104 0.000 1.228 619 I HN 0.531 nan 8.210 nan 0.000 0.436 620 E N 4.142 124.310 120.200 -0.052 0.000 2.359 620 E HA 0.405 4.760 4.350 0.009 0.000 0.266 620 E C -1.453 175.139 176.600 -0.013 0.000 0.920 620 E CA -1.071 55.313 56.400 -0.027 0.000 0.788 620 E CB 2.085 31.772 29.700 -0.022 0.000 1.279 620 E HN 0.374 nan 8.360 nan 0.000 0.438 621 D N 0.814 121.212 120.400 -0.003 0.000 2.313 621 D HA 0.145 4.790 4.640 0.009 0.000 0.247 621 D C -0.356 175.945 176.300 0.003 0.000 1.094 621 D CA 0.130 54.131 54.000 0.002 0.000 0.925 621 D CB 1.638 42.443 40.800 0.008 0.000 1.188 621 D HN 0.143 nan 8.370 nan 0.000 0.430 622 S N -0.483 115.206 115.700 -0.018 0.000 2.687 622 S HA 0.139 4.614 4.470 0.009 0.000 0.283 622 S C 1.325 175.904 174.600 -0.036 0.000 1.170 622 S CA -0.455 57.712 58.200 -0.055 0.000 1.008 622 S CB 0.580 63.687 63.200 -0.155 0.000 1.026 622 S HN 0.575 nan 8.310 nan 0.000 0.541 623 H N 1.188 120.269 119.070 0.019 0.000 2.422 623 H HA 0.132 4.691 4.556 0.006 0.000 0.298 623 H C 0.628 175.968 175.328 0.021 0.000 1.098 623 H CA 1.250 57.309 56.048 0.018 0.000 1.315 623 H CB -0.529 29.242 29.762 0.016 0.000 1.382 623 H HN 0.265 nan 8.280 nan 0.000 0.523 624 S N 3.365 118.789 115.700 -0.460 0.000 2.545 624 S HA 0.206 4.681 4.470 0.009 0.000 0.275 624 S C -2.288 172.259 174.600 -0.089 0.000 1.299 624 S CA -1.150 56.917 58.200 -0.222 0.000 1.048 624 S CB 1.163 64.192 63.200 -0.285 0.000 0.938 624 S HN 0.351 nan 8.310 nan 0.000 0.496 625 P HA 0.233 nan 4.420 nan 0.000 0.275 625 P C 0.734 178.037 177.300 0.005 0.000 1.227 625 P CA 0.223 63.322 63.100 -0.001 0.000 0.781 625 P CB 0.460 32.168 31.700 0.013 0.000 0.906 626 G N 0.910 109.720 108.800 0.017 0.000 2.153 626 G HA2 -0.176 3.789 3.960 0.009 0.000 0.252 626 G HA3 -0.176 3.789 3.960 0.009 0.000 0.252 626 G C -0.151 174.774 174.900 0.042 0.000 0.994 626 G CA 0.064 45.186 45.100 0.037 0.000 0.698 626 G HN 0.555 nan 8.290 nan 0.000 0.521 627 V N -0.066 119.856 119.914 0.014 0.000 2.680 627 V HA 0.884 5.010 4.120 0.009 0.000 0.309 627 V C 0.437 176.537 176.094 0.009 0.000 1.052 627 V CA -0.292 62.014 62.300 0.010 0.000 0.908 627 V CB 1.837 33.635 31.823 -0.042 0.000 1.001 627 V HN 1.140 nan 8.190 nan 0.000 0.431 628 A N 3.643 126.484 122.820 0.034 0.000 2.330 628 A HA 0.907 5.232 4.320 0.009 0.000 0.329 628 A C -0.944 176.650 177.584 0.017 0.000 1.135 628 A CA -0.622 51.431 52.037 0.025 0.000 0.817 628 A CB 1.817 20.844 19.000 0.046 0.000 1.269 628 A HN 0.678 nan 8.150 nan 0.000 0.469 629 V N 2.417 122.329 119.914 -0.004 0.000 2.357 629 V HA 0.388 4.513 4.120 0.009 0.000 0.284 629 V C -0.520 175.544 176.094 -0.051 0.000 1.018 629 V CA -0.003 62.294 62.300 -0.006 0.000 0.841 629 V CB 0.748 32.571 31.823 -0.000 0.000 0.991 629 V HN 0.660 nan 8.190 nan 0.000 0.437 630 I N 4.373 124.898 120.570 -0.074 0.000 2.406 630 I HA 0.443 4.619 4.170 0.009 0.000 0.290 630 I C -0.066 175.880 176.117 -0.284 0.000 0.999 630 I CA -0.401 60.739 61.300 -0.267 0.000 1.124 630 I CB 1.844 39.580 38.000 -0.440 0.000 1.289 630 I HN 0.590 nan 8.210 nan 0.000 0.441 631 Q N 5.991 125.600 119.800 -0.319 0.000 2.303 631 Q HA 0.485 4.830 4.340 0.009 0.000 0.257 631 Q C -1.704 174.115 176.000 -0.302 0.000 0.941 631 Q CA -0.427 55.266 55.803 -0.184 0.000 0.931 631 Q CB 1.034 29.708 28.738 -0.105 0.000 1.215 631 Q HN 0.475 nan 8.270 nan 0.000 0.437 632 F N 1.212 121.121 119.950 -0.069 0.000 2.507 632 F HA 0.625 5.157 4.527 0.009 0.000 0.327 632 F C 0.117 175.885 175.800 -0.052 0.000 1.068 632 F CA -0.894 57.058 58.000 -0.080 0.000 0.965 632 F CB 1.866 40.811 39.000 -0.092 0.000 1.192 632 F HN 0.584 nan 8.300 nan 0.000 0.476 633 A N 2.314 125.241 122.820 0.178 0.000 2.253 633 A HA 0.673 4.998 4.320 0.009 0.000 0.316 633 A C -1.125 176.510 177.584 0.085 0.000 1.327 633 A CA -0.540 51.555 52.037 0.096 0.000 0.917 633 A CB 0.189 19.217 19.000 0.047 0.000 1.162 633 A HN 0.519 nan 8.150 nan 0.000 0.535 634 V N 3.233 123.179 119.914 0.053 0.000 2.370 634 V HA 0.714 4.839 4.120 0.009 0.000 0.283 634 V C 0.962 177.053 176.094 -0.005 0.000 1.023 634 V CA 0.805 63.106 62.300 0.002 0.000 0.857 634 V CB 0.259 32.069 31.823 -0.022 0.000 0.985 634 V HN 1.920 nan 8.190 nan 0.000 0.443 635 G N 4.739 113.521 108.800 -0.030 0.000 2.693 635 G HA2 -0.196 3.769 3.960 0.009 0.000 0.226 635 G HA3 -0.196 3.769 3.960 0.009 0.000 0.226 635 G C 0.665 175.520 174.900 -0.075 0.000 1.354 635 G CA 0.311 45.383 45.100 -0.046 0.000 0.873 635 G HN 0.963 nan 8.290 nan 0.000 0.562 636 E N -1.030 119.085 120.200 -0.142 0.000 2.265 636 E HA -0.141 4.215 4.350 0.009 0.000 0.196 636 E C 1.258 177.634 176.600 -0.373 0.000 0.996 636 E CA 1.590 57.825 56.400 -0.274 0.000 0.832 636 E CB -0.110 29.372 29.700 -0.363 0.000 0.756 636 E HN 0.635 nan 8.360 nan 0.000 0.491 637 H N 0.670 119.734 119.070 -0.009 0.000 2.594 637 H HA 0.314 4.875 4.556 0.008 0.000 0.279 637 H C -0.082 175.243 175.328 -0.004 0.000 1.042 637 H CA -0.026 56.018 56.048 -0.007 0.000 1.177 637 H CB 0.372 30.132 29.762 -0.005 0.000 1.524 637 H HN 0.116 nan 8.280 nan 0.000 0.537 638 R N 0.366 120.900 120.500 0.056 0.000 3.333 638 R HA -0.135 4.210 4.340 0.009 0.000 0.256 638 R C 0.006 176.341 176.300 0.057 0.000 1.010 638 R CA 0.416 56.541 56.100 0.043 0.000 0.680 638 R CB -1.788 28.530 30.300 0.030 0.000 1.102 638 R HN 0.285 nan 8.270 nan 0.000 0.440 639 A N 1.536 124.395 122.820 0.065 0.000 2.440 639 A HA 0.157 4.482 4.320 0.009 0.000 0.251 639 A C 0.692 178.308 177.584 0.053 0.000 1.089 639 A CA -0.184 51.887 52.037 0.057 0.000 0.779 639 A CB 0.424 19.456 19.000 0.054 0.000 1.022 639 A HN 0.236 nan 8.150 nan 0.000 0.492 640 Q N 1.395 121.222 119.800 0.045 0.000 2.293 640 Q HA 0.392 4.737 4.340 0.009 0.000 0.263 640 Q C -0.729 175.304 176.000 0.055 0.000 1.002 640 Q CA 0.089 55.920 55.803 0.048 0.000 0.910 640 Q CB 1.111 29.867 28.738 0.031 0.000 1.185 640 Q HN 0.428 nan 8.270 nan 0.000 0.401 641 V N 1.315 121.280 119.914 0.085 0.000 2.709 641 V HA 0.365 4.490 4.120 0.009 0.000 0.308 641 V C -0.262 175.904 176.094 0.120 0.000 1.062 641 V CA -0.790 61.565 62.300 0.092 0.000 0.901 641 V CB 2.222 34.102 31.823 0.095 0.000 1.003 641 V HN 0.713 nan 8.190 nan 0.000 0.425 642 S N 3.064 118.816 115.700 0.087 0.000 2.438 642 S HA 0.696 5.171 4.470 0.009 0.000 0.316 642 S C -0.825 173.834 174.600 0.097 0.000 1.084 642 S CA -0.395 57.850 58.200 0.076 0.000 1.107 642 S CB 0.970 64.197 63.200 0.044 0.000 0.981 642 S HN 0.518 nan 8.310 nan 0.000 0.466 643 V N 5.933 125.928 119.914 0.134 0.000 2.378 643 V HA 0.427 4.552 4.120 0.009 0.000 0.288 643 V C -0.162 175.993 176.094 0.102 0.000 1.016 643 V CA -0.714 61.675 62.300 0.148 0.000 0.840 643 V CB 1.591 33.587 31.823 0.288 0.000 0.994 643 V HN 0.846 nan 8.190 nan 0.000 0.431 644 E N 3.656 123.895 120.200 0.065 0.000 2.174 644 E HA 0.622 4.977 4.350 0.009 0.000 0.282 644 E C -0.832 175.792 176.600 0.041 0.000 0.992 644 E CA -0.333 56.094 56.400 0.044 0.000 0.803 644 E CB 2.078 31.793 29.700 0.024 0.000 1.090 644 E HN 0.614 nan 8.360 nan 0.000 0.396 645 V N 0.441 120.389 119.914 0.058 0.000 3.049 645 V HA 0.445 4.570 4.120 0.009 0.000 0.309 645 V C -0.230 175.924 176.094 0.101 0.000 1.148 645 V CA -1.296 61.041 62.300 0.063 0.000 0.990 645 V CB 1.218 33.071 31.823 0.049 0.000 1.039 645 V HN 0.540 nan 8.190 nan 0.000 0.430 646 L N 2.127 123.428 121.223 0.129 0.000 2.514 646 L HA 0.122 4.467 4.340 0.009 0.000 0.280 646 L C 1.831 178.806 176.870 0.176 0.000 1.223 646 L CA 0.302 55.231 54.840 0.148 0.000 0.864 646 L CB 1.211 43.382 42.059 0.187 0.000 1.118 646 L HN 0.875 nan 8.230 nan 0.000 0.494 647 V N -0.454 119.549 119.914 0.147 0.000 2.594 647 V HA -0.174 3.951 4.120 0.009 0.000 0.253 647 V C 1.981 178.179 176.094 0.173 0.000 1.069 647 V CA 1.540 63.930 62.300 0.149 0.000 1.082 647 V CB -0.891 30.997 31.823 0.107 0.000 0.680 647 V HN 1.018 nan 8.190 nan 0.000 0.469 648 E N 0.205 120.512 120.200 0.179 0.000 2.478 648 E HA -0.182 4.173 4.350 0.009 0.000 0.198 648 E C 0.797 177.439 176.600 0.070 0.000 1.046 648 E CA -0.315 56.186 56.400 0.168 0.000 0.870 648 E CB -0.577 29.279 29.700 0.259 0.000 0.818 648 E HN 0.703 nan 8.360 nan 0.000 0.527 649 Y N 4.133 124.400 120.300 -0.055 0.000 2.802 649 Y HA -0.009 4.546 4.550 0.008 0.000 0.333 649 Y C -2.038 173.594 175.900 -0.448 0.000 1.244 649 Y CA -1.540 56.389 58.100 -0.285 0.000 1.558 649 Y CB 0.545 38.825 38.460 -0.301 0.000 1.233 649 Y HN 0.025 nan 8.280 nan 0.000 0.547 650 P HA 0.190 nan 4.420 nan 0.000 0.293 650 P C -1.410 175.728 177.300 -0.270 0.000 1.300 650 P CA 0.034 62.814 63.100 -0.534 0.000 0.792 650 P CB 0.587 31.685 31.700 -1.003 0.000 0.925 651 F N 2.554 122.716 119.950 0.353 0.000 2.492 651 F HA 0.454 4.985 4.527 0.007 0.000 0.327 651 F C 0.280 176.246 175.800 0.278 0.000 1.079 651 F CA -0.904 57.321 58.000 0.375 0.000 0.967 651 F CB 1.299 40.472 39.000 0.289 0.000 1.169 651 F HN 0.172 nan 8.300 nan 0.000 0.472 652 F N 3.017 123.030 119.950 0.105 0.000 2.391 652 F HA 0.607 5.139 4.527 0.008 0.000 0.359 652 F C -0.666 174.993 175.800 -0.235 0.000 1.122 652 F CA -0.809 56.957 58.000 -0.390 0.000 1.120 652 F CB 0.630 39.103 39.000 -0.878 0.000 1.142 652 F HN 0.084 nan 8.300 nan 0.000 0.483 653 V N 7.679 127.337 119.914 -0.426 0.000 2.427 653 V HA 0.138 4.263 4.120 0.009 0.000 0.286 653 V C -0.111 175.888 176.094 -0.159 0.000 1.034 653 V CA -1.011 61.190 62.300 -0.165 0.000 0.893 653 V CB 1.113 32.871 31.823 -0.108 0.000 0.982 653 V HN 0.616 nan 8.190 nan 0.000 0.452 654 F N 4.751 124.642 119.950 -0.099 0.000 2.604 654 F HA 0.359 4.890 4.527 0.008 0.000 0.393 654 F C 1.366 177.127 175.800 -0.066 0.000 1.043 654 F CA 1.524 59.494 58.000 -0.050 0.000 1.227 654 F CB 0.218 39.194 39.000 -0.040 0.000 1.016 654 F HN 0.867 nan 8.300 nan 0.000 0.556 655 G N 4.008 112.333 108.800 -0.792 0.000 2.184 655 G HA2 -0.391 3.574 3.960 0.009 0.000 0.264 655 G HA3 -0.391 3.574 3.960 0.009 0.000 0.264 655 G C 0.640 175.374 174.900 -0.275 0.000 0.975 655 G CA 0.833 45.590 45.100 -0.573 0.000 0.642 655 G HN 0.873 nan 8.290 nan 0.000 0.536 656 Q N -1.499 118.127 119.800 -0.290 0.000 2.330 656 Q HA 0.458 4.803 4.340 0.009 0.000 0.254 656 Q C 1.360 177.131 176.000 -0.381 0.000 0.777 656 Q CA 1.373 57.029 55.803 -0.246 0.000 0.972 656 Q CB 0.691 29.332 28.738 -0.163 0.000 1.236 656 Q HN 2.018 nan 8.270 nan 0.000 0.508 657 G N 0.712 109.054 108.800 -0.764 0.000 2.545 657 G HA2 -0.282 3.683 3.960 0.009 0.000 0.216 657 G HA3 -0.282 3.683 3.960 0.009 0.000 0.216 657 G C -1.260 172.960 174.900 -1.133 0.000 1.314 657 G CA -0.417 43.876 45.100 -1.345 0.000 0.906 657 G HN 0.289 nan 8.290 nan 0.000 0.563 658 W N 1.299 122.251 121.300 -0.579 0.000 2.295 658 W HA 0.481 5.146 4.660 0.007 0.000 0.335 658 W C 0.672 177.090 176.519 -0.167 0.000 1.351 658 W CA 0.647 57.837 57.345 -0.258 0.000 1.273 658 W CB 0.678 30.076 29.460 -0.102 0.000 1.214 658 W HN 0.585 nan 8.180 nan 0.000 0.563 659 S N 1.743 117.569 115.700 0.210 0.000 2.546 659 S HA 0.700 5.176 4.470 0.009 0.000 0.274 659 S C -0.625 174.120 174.600 0.242 0.000 1.121 659 S CA -1.014 57.280 58.200 0.156 0.000 0.887 659 S CB 1.916 65.176 63.200 0.101 0.000 1.094 659 S HN 0.443 nan 8.310 nan 0.000 0.474 660 S N -0.619 115.195 115.700 0.190 0.000 2.656 660 S HA 0.425 4.900 4.470 0.009 0.000 0.273 660 S C 0.245 174.950 174.600 0.175 0.000 1.168 660 S CA -0.669 57.672 58.200 0.235 0.000 0.817 660 S CB 0.432 63.718 63.200 0.143 0.000 1.146 660 S HN 0.670 nan 8.310 nan 0.000 0.475 661 C N 0.502 119.913 119.300 0.186 0.000 2.491 661 C HA 0.363 4.828 4.460 0.009 0.000 0.277 661 C C 1.268 176.312 174.990 0.091 0.000 1.455 661 C CA 0.032 59.119 59.018 0.116 0.000 1.758 661 C CB -1.701 26.108 27.740 0.116 0.000 1.745 661 C HN 0.771 nan 8.230 nan 0.000 0.558 662 C N 1.072 120.432 119.300 0.100 0.000 3.362 662 C HA 0.318 4.783 4.460 0.009 0.000 0.276 662 C C -1.750 173.289 174.990 0.081 0.000 1.102 662 C CA -1.201 57.866 59.018 0.081 0.000 1.361 662 C CB -0.279 27.511 27.740 0.084 0.000 1.822 662 C HN 0.278 nan 8.230 nan 0.000 0.538 663 P HA -0.115 nan 4.420 nan 0.000 0.217 663 P C 1.352 178.691 177.300 0.065 0.000 1.150 663 P CA 1.626 64.766 63.100 0.066 0.000 0.832 663 P CB 0.223 31.957 31.700 0.055 0.000 0.787 664 E N -0.427 119.808 120.200 0.058 0.000 2.085 664 E HA -0.198 4.157 4.350 0.009 0.000 0.194 664 E C 2.287 178.927 176.600 0.066 0.000 0.994 664 E CA 0.928 57.360 56.400 0.053 0.000 0.801 664 E CB -0.318 29.408 29.700 0.043 0.000 0.743 664 E HN 0.191 nan 8.360 nan 0.000 0.453 665 R N 0.152 120.699 120.500 0.080 0.000 2.066 665 R HA -0.087 4.259 4.340 0.009 0.000 0.232 665 R C 2.417 178.808 176.300 0.152 0.000 1.131 665 R CA 1.677 57.837 56.100 0.100 0.000 0.955 665 R CB -0.154 30.210 30.300 0.107 0.000 0.851 665 R HN 0.122 nan 8.270 nan 0.000 0.432 666 T N -0.085 114.562 114.554 0.155 0.000 2.746 666 T HA -0.128 4.227 4.350 0.009 0.000 0.267 666 T C 1.927 176.749 174.700 0.203 0.000 1.039 666 T CA 1.575 63.795 62.100 0.200 0.000 1.142 666 T CB -0.215 68.671 68.868 0.031 0.000 0.866 666 T HN 0.171 nan 8.240 nan 0.000 0.444 667 S N 0.440 116.208 115.700 0.114 0.000 2.359 667 S HA -0.136 4.339 4.470 0.009 0.000 0.224 667 S C 2.228 176.880 174.600 0.087 0.000 1.035 667 S CA 0.996 59.249 58.200 0.087 0.000 1.018 667 S CB -0.303 62.935 63.200 0.063 0.000 0.876 667 S HN 0.395 nan 8.310 nan 0.000 0.448 668 Q N 0.372 120.219 119.800 0.078 0.000 2.020 668 Q HA -0.055 4.291 4.340 0.009 0.000 0.202 668 Q C 2.182 178.202 176.000 0.034 0.000 0.982 668 Q CA 1.292 57.123 55.803 0.046 0.000 0.838 668 Q CB -0.307 28.453 28.738 0.037 0.000 0.899 668 Q HN 0.511 nan 8.270 nan 0.000 0.423 669 L N -1.254 120.013 121.223 0.072 0.000 2.240 669 L HA -0.057 4.288 4.340 0.009 0.000 0.211 669 L C 1.582 178.346 176.870 -0.176 0.000 1.106 669 L CA 0.561 55.379 54.840 -0.036 0.000 0.793 669 L CB -0.134 41.936 42.059 0.020 0.000 0.927 669 L HN 0.095 nan 8.230 nan 0.000 0.446 670 F N -1.238 118.697 119.950 -0.025 0.000 2.704 670 F HA 0.124 4.655 4.527 0.006 0.000 0.304 670 F C 0.595 176.335 175.800 -0.101 0.000 1.094 670 F CA -0.464 57.480 58.000 -0.093 0.000 1.275 670 F CB 0.078 38.951 39.000 -0.212 0.000 1.073 670 F HN -0.029 nan 8.300 nan 0.000 0.586 671 D N 1.655 122.103 120.400 0.081 0.000 2.697 671 D HA -0.177 4.468 4.640 0.009 0.000 0.238 671 D C -1.080 175.242 176.300 0.037 0.000 1.152 671 D CA 0.756 54.780 54.000 0.040 0.000 0.666 671 D CB -0.981 39.825 40.800 0.010 0.000 1.037 671 D HN 0.248 nan 8.370 nan 0.000 0.423 672 L N -3.001 118.244 121.223 0.037 0.000 2.409 672 L HA 0.874 5.219 4.340 0.009 0.000 0.255 672 L C -2.638 174.271 176.870 0.066 0.000 1.027 672 L CA -2.034 52.827 54.840 0.036 0.000 0.834 672 L CB 0.700 42.728 42.059 -0.052 0.000 1.426 672 L HN -0.263 nan 8.230 nan 0.000 0.411 673 P HA 0.215 nan 4.420 nan 0.000 0.276 673 P C -1.100 176.272 177.300 0.120 0.000 1.230 673 P CA -0.158 63.001 63.100 0.098 0.000 0.776 673 P CB 1.313 33.071 31.700 0.097 0.000 0.888 674 C N 2.944 122.296 119.300 0.086 0.000 2.609 674 C HA 0.561 5.026 4.460 0.009 0.000 0.313 674 C C 0.132 175.157 174.990 0.059 0.000 1.175 674 C CA 0.022 59.094 59.018 0.091 0.000 1.434 674 C CB 1.219 29.003 27.740 0.072 0.000 2.005 674 C HN 0.642 nan 8.230 nan 0.000 0.471 675 S N 2.612 118.340 115.700 0.046 0.000 2.687 675 S HA 0.488 4.963 4.470 0.009 0.000 0.283 675 S C -0.718 173.906 174.600 0.040 0.000 1.170 675 S CA -0.545 57.669 58.200 0.025 0.000 1.008 675 S CB 1.241 64.435 63.200 -0.010 0.000 1.026 675 S HN 0.745 nan 8.310 nan 0.000 0.541 676 K N 1.529 121.946 120.400 0.029 0.000 2.416 676 K HA 0.211 4.537 4.320 0.009 0.000 0.283 676 K C -0.781 175.837 176.600 0.030 0.000 1.037 676 K CA -0.209 56.098 56.287 0.033 0.000 0.995 676 K CB -0.051 32.462 32.500 0.020 0.000 0.938 676 K HN 0.411 nan 8.250 nan 0.000 0.475 677 L N 3.765 125.018 121.223 0.049 0.000 2.331 677 L HA 0.339 4.684 4.340 0.009 0.000 0.278 677 L C -0.850 176.012 176.870 -0.013 0.000 1.106 677 L CA 0.888 55.748 54.840 0.033 0.000 0.824 677 L CB 0.944 43.051 42.059 0.080 0.000 1.142 677 L HN 0.711 nan 8.230 nan 0.000 0.443 678 S N 2.631 118.308 115.700 -0.038 0.000 2.599 678 S HA 0.548 5.023 4.470 0.009 0.000 0.287 678 S C -0.842 173.710 174.600 -0.080 0.000 1.105 678 S CA -0.743 57.426 58.200 -0.051 0.000 0.899 678 S CB 1.934 65.114 63.200 -0.032 0.000 1.100 678 S HN 0.418 nan 8.310 nan 0.000 0.482 679 V N 2.187 122.049 119.914 -0.086 0.000 2.720 679 V HA 0.324 4.449 4.120 0.009 0.000 0.307 679 V C 1.536 177.588 176.094 -0.069 0.000 1.071 679 V CA 1.929 64.171 62.300 -0.097 0.000 1.199 679 V CB 0.005 31.779 31.823 -0.081 0.000 0.900 679 V HN 1.360 nan 8.190 nan 0.000 0.494 680 G N 3.712 112.470 108.800 -0.071 0.000 2.234 680 G HA2 -0.191 3.774 3.960 0.009 0.000 0.235 680 G HA3 -0.191 3.774 3.960 0.009 0.000 0.235 680 G C -0.033 174.846 174.900 -0.034 0.000 0.997 680 G CA 0.025 45.097 45.100 -0.046 0.000 0.623 680 G HN 0.683 nan 8.290 nan 0.000 0.514 681 D N 0.702 121.078 120.400 -0.040 0.000 2.455 681 D HA 0.420 5.065 4.640 0.009 0.000 0.241 681 D C 0.505 176.806 176.300 0.001 0.000 1.138 681 D CA 0.285 54.275 54.000 -0.016 0.000 0.877 681 D CB 1.601 42.385 40.800 -0.028 0.000 1.187 681 D HN 0.212 nan 8.370 nan 0.000 0.451 682 V N 3.504 123.434 119.914 0.027 0.000 2.333 682 V HA 0.163 4.288 4.120 0.009 0.000 0.274 682 V C 0.138 176.263 176.094 0.052 0.000 1.028 682 V CA -0.756 61.561 62.300 0.028 0.000 0.851 682 V CB 1.135 32.950 31.823 -0.013 0.000 1.000 682 V HN 0.646 nan 8.190 nan 0.000 0.456 683 C N 7.285 126.613 119.300 0.047 0.000 2.325 683 C HA 0.649 5.114 4.460 0.009 0.000 0.347 683 C C 0.382 175.374 174.990 0.003 0.000 1.263 683 C CA -0.712 58.338 59.018 0.054 0.000 1.806 683 C CB -0.738 27.045 27.740 0.071 0.000 2.405 683 C HN 0.832 nan 8.230 nan 0.000 0.537 684 I N 2.246 122.786 120.570 -0.051 0.000 2.797 684 I HA 0.954 5.129 4.170 0.009 0.000 0.307 684 I C -0.023 175.921 176.117 -0.290 0.000 1.033 684 I CA -0.098 61.101 61.300 -0.169 0.000 1.071 684 I CB 2.095 39.966 38.000 -0.215 0.000 1.255 684 I HN 0.664 nan 8.210 nan 0.000 0.445 685 S N 3.799 119.408 115.700 -0.153 0.000 2.703 685 S HA 0.626 5.102 4.470 0.009 0.000 0.273 685 S C -1.196 173.487 174.600 0.137 0.000 1.178 685 S CA -1.119 57.100 58.200 0.031 0.000 0.838 685 S CB 1.179 64.436 63.200 0.095 0.000 1.178 685 S HN 0.688 nan 8.310 nan 0.000 0.494 686 L N 0.899 122.237 121.223 0.191 0.000 2.331 686 L HA 0.816 5.161 4.340 0.009 0.000 0.275 686 L C 0.200 177.112 176.870 0.071 0.000 1.022 686 L CA -0.449 54.464 54.840 0.121 0.000 0.812 686 L CB 1.831 43.951 42.059 0.102 0.000 1.257 686 L HN 0.957 nan 8.230 nan 0.000 0.435 687 T N 1.520 116.101 114.554 0.045 0.000 2.804 687 T HA 0.581 4.936 4.350 0.009 0.000 0.290 687 T C -0.734 173.979 174.700 0.022 0.000 1.099 687 T CA -0.567 61.552 62.100 0.031 0.000 1.011 687 T CB 1.268 70.148 68.868 0.020 0.000 1.291 687 T HN 0.323 nan 8.240 nan 0.000 0.523 688 L N 2.484 123.718 121.223 0.017 0.000 2.397 688 L HA 0.438 4.783 4.340 0.009 0.000 0.271 688 L C 0.772 177.647 176.870 0.009 0.000 1.148 688 L CA -0.599 54.249 54.840 0.013 0.000 0.825 688 L CB 0.562 42.629 42.059 0.013 0.000 1.117 688 L HN 0.611 nan 8.230 nan 0.000 0.456 689 K N 1.924 122.328 120.400 0.007 0.000 2.440 689 K HA 0.016 4.342 4.320 0.009 0.000 0.270 689 K C -0.209 176.394 176.600 0.006 0.000 0.980 689 K CA -0.429 55.860 56.287 0.004 0.000 0.953 689 K CB 0.205 32.707 32.500 0.003 0.000 0.925 689 K HN 0.451 nan 8.250 nan 0.000 0.497 690 N N 1.931 120.634 118.700 0.005 0.000 2.458 690 N HA -0.035 4.710 4.740 0.009 0.000 0.258 690 N C -0.293 175.223 175.510 0.011 0.000 1.219 690 N CA -0.142 52.914 53.050 0.011 0.000 0.902 690 N CB 0.197 38.693 38.487 0.015 0.000 1.076 690 N HN 0.333 nan 8.380 nan 0.000 0.455 691 L N 1.466 122.697 121.223 0.013 0.000 2.416 691 L HA 0.224 4.569 4.340 0.009 0.000 0.272 691 L C 0.204 177.081 176.870 0.011 0.000 1.161 691 L CA 0.372 55.219 54.840 0.011 0.000 0.845 691 L CB 0.299 42.365 42.059 0.011 0.000 1.119 691 L HN 0.404 nan 8.230 nan 0.000 0.464 692 K N 2.675 123.080 120.400 0.009 0.000 2.295 692 K HA 0.469 4.794 4.320 0.009 0.000 0.239 692 K C -0.601 176.003 176.600 0.007 0.000 0.991 692 K CA -0.879 55.413 56.287 0.009 0.000 0.845 692 K CB 1.027 33.532 32.500 0.007 0.000 1.197 692 K HN 0.635 nan 8.250 nan 0.000 0.441 693 N N 0.595 119.299 118.700 0.007 0.000 2.453 693 N HA 0.336 5.082 4.740 0.009 0.000 0.253 693 N C 0.224 175.737 175.510 0.005 0.000 1.252 693 N CA 0.803 53.857 53.050 0.006 0.000 0.917 693 N CB 0.854 39.344 38.487 0.005 0.000 1.117 693 N HN 0.765 nan 8.380 nan 0.000 0.442 694 G N 0.000 108.803 108.800 0.004 0.000 5.446 694 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 694 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 694 G CA 0.000 45.102 45.100 0.004 0.000 0.502 694 G HN 0.000 nan 8.290 nan 0.000 0.925