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 1t70_1_C DATA FIRST_RESID 601 DATA SEQUENCE MRVLFIGDVF GQPGRRVLQN HLPTIRPQFD FVIVNMENSA GGFGMHRDAA DATA SEQUENCE RGALEAGAGC LTLGNHAWHH KDIYPMLSED TYPIVRPLNY ADPGTPGVGW DATA SEQUENCE RTFDVNGEKL TVVNLLGRVF MEAVDNPFRT MDALLERDDL GTVFVDFHAE DATA SEQUENCE ATSEKEAMGW HLAGRVAAVI GTHTHVPTAD TRILKGGTAY QTDAGFTGPH DATA SEQUENCE DSIIGSAIEG PLQRFLTERP HRYGVAEGRA ELNGVALHFE GGKATAAERY DATA SEQUENCE RFIED 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 601 M HA 0.000 nan 4.480 nan 0.000 0.227 601 M C 0.000 176.325 176.300 0.042 0.000 1.140 601 M CA 0.000 55.358 55.300 0.096 0.000 0.988 601 M CB 0.000 32.606 32.600 0.010 0.000 1.302 602 R N 1.847 122.381 120.500 0.057 0.000 2.215 602 R HA 0.599 4.940 4.340 0.001 0.000 0.337 602 R C -0.374 176.091 176.300 0.275 0.000 1.010 602 R CA -0.235 55.951 56.100 0.142 0.000 0.871 602 R CB 1.800 32.144 30.300 0.074 0.000 1.134 602 R HN 0.253 nan 8.270 nan 0.000 0.477 603 V N 2.453 122.491 119.914 0.207 0.000 2.914 603 V HA 0.695 4.815 4.120 0.001 0.000 0.314 603 V C -1.462 174.620 176.094 -0.020 0.000 1.084 603 V CA -1.108 61.288 62.300 0.160 0.000 0.963 603 V CB 2.070 34.014 31.823 0.201 0.000 1.025 603 V HN 0.599 nan 8.190 nan 0.000 0.432 604 L N 4.802 125.810 121.223 -0.360 0.000 2.365 604 L HA 0.754 5.095 4.340 0.001 0.000 0.273 604 L C -1.302 175.403 176.870 -0.276 0.000 1.000 604 L CA -0.441 54.054 54.840 -0.575 0.000 0.819 604 L CB 1.722 42.898 42.059 -1.472 0.000 1.284 604 L HN 0.832 nan 8.230 nan 0.000 0.418 605 F N 5.683 125.486 119.950 -0.245 0.000 2.482 605 F HA 0.709 5.236 4.527 0.000 0.000 0.331 605 F C -0.931 174.805 175.800 -0.108 0.000 1.115 605 F CA -0.606 57.296 58.000 -0.164 0.000 0.955 605 F CB 1.142 40.160 39.000 0.030 0.000 1.136 605 F HN 0.351 nan 8.300 nan 0.000 0.452 606 I N 5.346 125.392 120.570 -0.874 0.000 2.404 606 I HA 0.421 4.591 4.170 0.001 0.000 0.293 606 I C 0.640 176.283 176.117 -0.789 0.000 0.992 606 I CA -0.887 60.042 61.300 -0.618 0.000 1.149 606 I CB 1.651 39.395 38.000 -0.425 0.000 1.315 606 I HN 0.748 nan 8.210 nan 0.000 0.446 607 G N 2.908 111.488 108.800 -0.366 0.000 2.606 607 G HA2 0.125 4.086 3.960 0.001 0.000 0.252 607 G HA3 0.125 4.086 3.960 0.001 0.000 0.252 607 G C -0.518 174.330 174.900 -0.086 0.000 1.206 607 G CA -0.498 44.512 45.100 -0.150 0.000 0.861 607 G HN 0.699 nan 8.290 nan 0.000 0.561 608 D N -0.196 120.242 120.400 0.063 0.000 5.290 608 D HA -0.031 4.609 4.640 0.001 0.000 0.213 608 D C 0.692 176.990 176.300 -0.002 0.000 1.366 608 D CA 0.455 54.516 54.000 0.101 0.000 0.836 608 D CB -0.121 40.829 40.800 0.251 0.000 1.333 608 D HN 0.114 nan 8.370 nan 0.000 0.758 609 V N 3.337 123.198 119.914 -0.088 0.000 2.485 609 V HA 0.002 4.123 4.120 0.001 0.000 0.287 609 V C 0.274 176.305 176.094 -0.105 0.000 1.022 609 V CA 0.040 62.251 62.300 -0.149 0.000 1.067 609 V CB 0.014 31.731 31.823 -0.176 0.000 0.967 609 V HN 0.361 nan 8.190 nan 0.000 0.479 610 F N 5.309 125.084 119.950 -0.291 0.000 2.366 610 F HA 0.655 5.183 4.527 0.001 0.000 0.366 610 F C 0.852 176.532 175.800 -0.200 0.000 1.096 610 F CA 0.630 58.496 58.000 -0.224 0.000 1.060 610 F CB 0.708 39.610 39.000 -0.164 0.000 1.282 610 F HN 0.855 nan 8.300 nan 0.000 0.450 611 G N 4.468 113.046 108.800 -0.370 0.000 2.633 611 G HA2 -0.349 3.611 3.960 0.001 0.000 0.263 611 G HA3 -0.349 3.611 3.960 0.001 0.000 0.263 611 G C 0.645 175.492 174.900 -0.089 0.000 1.310 611 G CA 0.489 45.458 45.100 -0.217 0.000 0.914 611 G HN 0.665 nan 8.290 nan 0.000 0.569 612 Q N 0.684 120.467 119.800 -0.029 0.000 2.030 612 Q HA -0.092 4.248 4.340 0.001 0.000 0.204 612 Q C 0.151 176.142 176.000 -0.015 0.000 0.986 612 Q CA 2.502 58.300 55.803 -0.008 0.000 0.843 612 Q CB -0.614 28.135 28.738 0.018 0.000 0.904 612 Q HN 0.518 nan 8.270 nan 0.000 0.420 613 P HA -0.144 nan 4.420 nan 0.000 0.218 613 P C 1.056 178.316 177.300 -0.066 0.000 1.148 613 P CA 1.800 64.888 63.100 -0.020 0.000 0.822 613 P CB -0.296 31.400 31.700 -0.006 0.000 0.784 614 G N 0.022 108.768 108.800 -0.090 0.000 2.404 614 G HA2 -0.226 3.735 3.960 0.001 0.000 0.215 614 G HA3 -0.226 3.735 3.960 0.001 0.000 0.215 614 G C 1.621 176.445 174.900 -0.128 0.000 1.174 614 G CA 0.394 45.401 45.100 -0.155 0.000 0.780 614 G HN 0.221 nan 8.290 nan 0.000 0.537 615 R N -0.215 120.222 120.500 -0.105 0.000 2.148 615 R HA 0.078 4.418 4.340 0.001 0.000 0.227 615 R C 2.578 178.839 176.300 -0.065 0.000 1.103 615 R CA 0.715 56.759 56.100 -0.093 0.000 0.983 615 R CB -0.230 30.022 30.300 -0.079 0.000 0.874 615 R HN 0.257 nan 8.270 nan 0.000 0.451 616 R N 1.218 121.690 120.500 -0.048 0.000 2.070 616 R HA -0.132 4.209 4.340 0.001 0.000 0.232 616 R C 2.143 178.429 176.300 -0.024 0.000 1.138 616 R CA 2.184 58.268 56.100 -0.027 0.000 0.936 616 R CB -0.325 29.968 30.300 -0.013 0.000 0.839 616 R HN 0.168 nan 8.270 nan 0.000 0.429 617 V N 0.691 120.590 119.914 -0.025 0.000 2.343 617 V HA -0.232 3.888 4.120 0.001 0.000 0.247 617 V C 2.632 178.713 176.094 -0.022 0.000 1.051 617 V CA 1.742 64.041 62.300 -0.002 0.000 1.036 617 V CB -1.165 30.663 31.823 0.008 0.000 0.654 617 V HN 0.342 nan 8.190 nan 0.000 0.451 618 L N 0.281 121.466 121.223 -0.063 0.000 1.970 618 L HA -0.271 4.069 4.340 0.001 0.000 0.212 618 L C 2.880 179.702 176.870 -0.078 0.000 1.071 618 L CA 2.580 57.368 54.840 -0.085 0.000 0.751 618 L CB -0.549 41.437 42.059 -0.121 0.000 0.889 618 L HN 0.438 nan 8.230 nan 0.000 0.432 619 Q N -0.741 119.017 119.800 -0.071 0.000 2.224 619 Q HA -0.172 4.169 4.340 0.001 0.000 0.203 619 Q C 1.810 177.774 176.000 -0.061 0.000 0.970 619 Q CA 1.323 57.085 55.803 -0.067 0.000 0.865 619 Q CB -0.040 28.665 28.738 -0.054 0.000 0.922 619 Q HN 0.565 nan 8.270 nan 0.000 0.445 620 N N -0.447 118.227 118.700 -0.043 0.000 2.305 620 N HA -0.101 4.639 4.740 0.001 0.000 0.179 620 N C 1.549 177.017 175.510 -0.069 0.000 1.019 620 N CA 0.956 53.981 53.050 -0.041 0.000 0.869 620 N CB -0.059 38.422 38.487 -0.010 0.000 1.000 620 N HN 0.321 nan 8.380 nan 0.000 0.431 621 H N 0.900 119.858 119.070 -0.187 0.000 2.384 621 H HA 0.125 4.682 4.556 0.000 0.000 0.300 621 H C 2.168 177.362 175.328 -0.224 0.000 1.057 621 H CA 0.315 56.197 56.048 -0.277 0.000 1.370 621 H CB 0.099 29.602 29.762 -0.433 0.000 1.417 621 H HN 0.056 nan 8.280 nan 0.000 0.527 622 L N 1.724 122.861 121.223 -0.142 0.000 2.021 622 L HA -0.136 4.204 4.340 0.001 0.000 0.215 622 L C -0.604 176.143 176.870 -0.205 0.000 1.074 622 L CA 1.683 56.411 54.840 -0.186 0.000 0.760 622 L CB -1.316 40.642 42.059 -0.167 0.000 0.889 622 L HN 0.281 nan 8.230 nan 0.000 0.433 623 P HA -0.174 nan 4.420 nan 0.000 0.218 623 P C 1.376 178.576 177.300 -0.166 0.000 1.146 623 P CA 2.162 65.174 63.100 -0.147 0.000 0.813 623 P CB -0.357 31.272 31.700 -0.119 0.000 0.778 624 T N -2.385 112.019 114.554 -0.249 0.000 3.023 624 T HA -0.009 4.341 4.350 0.001 0.000 0.266 624 T C 1.872 176.441 174.700 -0.218 0.000 1.093 624 T CA 0.674 62.625 62.100 -0.249 0.000 1.129 624 T CB -0.982 67.686 68.868 -0.334 0.000 0.899 624 T HN 0.278 nan 8.240 nan 0.000 0.491 625 I N -2.773 117.661 120.570 -0.226 0.000 3.941 625 I HA 0.433 4.603 4.170 0.001 0.000 0.321 625 I C 2.540 178.696 176.117 0.066 0.000 1.284 625 I CA -0.498 60.753 61.300 -0.082 0.000 1.226 625 I CB -0.247 37.720 38.000 -0.056 0.000 1.045 625 I HN -0.095 nan 8.210 nan 0.000 0.420 626 R N 2.497 122.999 120.500 0.003 0.000 2.119 626 R HA -0.128 4.212 4.340 0.001 0.000 0.246 626 R C -0.475 175.873 176.300 0.081 0.000 1.146 626 R CA 2.172 58.308 56.100 0.060 0.000 0.962 626 R CB -1.938 28.333 30.300 -0.048 0.000 0.863 626 R HN 0.297 nan 8.270 nan 0.000 0.442 627 P HA -0.117 nan 4.420 nan 0.000 0.218 627 P C 0.571 177.795 177.300 -0.126 0.000 1.146 627 P CA 1.327 64.392 63.100 -0.057 0.000 0.813 627 P CB -0.137 31.519 31.700 -0.073 0.000 0.778 628 Q N -1.981 117.663 119.800 -0.259 0.000 2.415 628 Q HA 0.102 4.442 4.340 0.001 0.000 0.206 628 Q C -0.165 175.292 176.000 -0.905 0.000 0.946 628 Q CA 0.350 55.794 55.803 -0.598 0.000 0.951 628 Q CB -0.154 28.091 28.738 -0.823 0.000 1.026 628 Q HN 0.307 nan 8.270 nan 0.000 0.510 629 F N -1.271 118.651 119.950 -0.046 0.000 2.629 629 F HA 0.289 4.816 4.527 0.001 0.000 0.316 629 F C 0.664 176.459 175.800 -0.008 0.000 1.081 629 F CA -1.153 56.831 58.000 -0.027 0.000 0.954 629 F CB 1.333 40.300 39.000 -0.054 0.000 1.337 629 F HN -0.228 nan 8.300 nan 0.000 0.474 630 D N 0.056 120.598 120.400 0.237 0.000 2.388 630 D HA 0.107 4.747 4.640 0.001 0.000 0.208 630 D C -0.672 175.788 176.300 0.267 0.000 1.035 630 D CA 1.041 55.150 54.000 0.181 0.000 0.875 630 D CB 1.119 42.007 40.800 0.147 0.000 0.984 630 D HN 0.241 nan 8.370 nan 0.000 0.508 631 F N 0.677 120.654 119.950 0.045 0.000 2.672 631 F HA 0.269 4.797 4.527 0.000 0.000 0.311 631 F C -1.775 173.952 175.800 -0.121 0.000 1.113 631 F CA -0.833 57.133 58.000 -0.057 0.000 0.996 631 F CB 1.677 40.637 39.000 -0.066 0.000 1.286 631 F HN -0.428 nan 8.300 nan 0.000 0.441 632 V N 6.351 125.860 119.914 -0.676 0.000 2.540 632 V HA 0.509 4.629 4.120 0.001 0.000 0.302 632 V C -0.322 175.383 176.094 -0.649 0.000 1.035 632 V CA -0.659 61.300 62.300 -0.569 0.000 0.873 632 V CB 1.872 33.397 31.823 -0.496 0.000 0.992 632 V HN 0.537 nan 8.190 nan 0.000 0.428 633 I N 4.876 125.212 120.570 -0.391 0.000 2.354 633 I HA 0.574 4.744 4.170 0.001 0.000 0.292 633 I C -0.752 175.169 176.117 -0.327 0.000 0.989 633 I CA -0.775 60.370 61.300 -0.257 0.000 1.188 633 I CB 1.923 39.885 38.000 -0.063 0.000 1.342 633 I HN 0.265 nan 8.210 nan 0.000 0.457 634 V N 5.581 125.319 119.914 -0.295 0.000 2.588 634 V HA 0.313 4.434 4.120 0.001 0.000 0.304 634 V C -0.088 175.870 176.094 -0.226 0.000 1.042 634 V CA -0.817 61.269 62.300 -0.356 0.000 0.877 634 V CB 1.968 33.616 31.823 -0.292 0.000 0.996 634 V HN 0.702 nan 8.190 nan 0.000 0.425 635 N N 5.337 123.877 118.700 -0.267 0.000 2.414 635 N HA 0.281 5.021 4.740 0.001 0.000 0.256 635 N C 0.004 175.462 175.510 -0.087 0.000 1.029 635 N CA -0.339 52.676 53.050 -0.058 0.000 0.948 635 N CB 1.334 39.871 38.487 0.083 0.000 1.102 635 N HN 0.587 nan 8.380 nan 0.000 0.496 636 M N 2.849 122.396 119.600 -0.089 0.000 2.576 636 M HA 0.050 4.530 4.480 0.001 0.000 0.322 636 M C 0.984 177.206 176.300 -0.130 0.000 1.184 636 M CA 0.022 55.243 55.300 -0.132 0.000 0.967 636 M CB -0.296 32.203 32.600 -0.169 0.000 1.372 636 M HN 0.581 nan 8.290 nan 0.000 0.509 637 E N 0.288 120.447 120.200 -0.068 0.000 2.463 637 E HA -0.102 4.248 4.350 0.001 0.000 0.201 637 E C 0.880 177.435 176.600 -0.076 0.000 1.045 637 E CA 1.195 57.558 56.400 -0.062 0.000 0.872 637 E CB -0.066 29.612 29.700 -0.036 0.000 0.797 637 E HN 0.330 nan 8.360 nan 0.000 0.538 638 N N -0.079 118.537 118.700 -0.140 0.000 2.170 638 N HA 0.022 4.763 4.740 0.001 0.000 0.222 638 N C 0.728 175.955 175.510 -0.471 0.000 1.218 638 N CA 0.735 53.565 53.050 -0.366 0.000 0.889 638 N CB 0.867 39.184 38.487 -0.284 0.000 1.083 638 N HN 0.278 nan 8.380 nan 0.000 0.520 639 S N 0.543 116.044 115.700 -0.332 0.000 2.400 639 S HA -0.054 4.416 4.470 0.001 0.000 0.232 639 S C 1.294 175.643 174.600 -0.419 0.000 1.025 639 S CA 0.553 58.540 58.200 -0.355 0.000 0.993 639 S CB -0.151 62.845 63.200 -0.340 0.000 0.808 639 S HN 0.249 nan 8.310 nan 0.000 0.478 640 A N 1.103 123.684 122.820 -0.399 0.000 3.015 640 A HA 0.621 4.941 4.320 0.001 0.000 0.293 640 A C 1.311 178.843 177.584 -0.086 0.000 1.572 640 A CA -0.131 51.744 52.037 -0.271 0.000 1.274 640 A CB -1.415 17.481 19.000 -0.173 0.000 1.156 640 A HN 1.428 nan 8.150 nan 0.000 0.562 641 G N 0.392 109.114 108.800 -0.130 0.000 2.203 641 G HA2 0.090 4.050 3.960 0.001 0.000 0.263 641 G HA3 0.090 4.050 3.960 0.001 0.000 0.263 641 G C 1.479 176.145 174.900 -0.389 0.000 1.012 641 G CA 0.967 46.005 45.100 -0.105 0.000 0.749 641 G HN 2.508 nan 8.290 nan 0.000 0.512 642 G N -2.385 105.916 108.800 -0.831 0.000 2.176 642 G HA2 -0.071 3.889 3.960 0.001 0.000 0.253 642 G HA3 -0.071 3.889 3.960 0.001 0.000 0.253 642 G C 0.118 174.124 174.900 -1.489 0.000 0.979 642 G CA 0.444 44.568 45.100 -1.628 0.000 0.641 642 G HN 1.457 nan 8.290 nan 0.000 0.530 643 F N 0.446 120.187 119.950 -0.348 0.000 3.034 643 F HA 0.579 5.106 4.527 0.001 0.000 0.371 643 F C 0.791 176.563 175.800 -0.048 0.000 1.233 643 F CA 0.062 57.925 58.000 -0.229 0.000 1.134 643 F CB 1.447 40.453 39.000 0.011 0.000 1.495 643 F HN 1.120 nan 8.300 nan 0.000 0.563 644 G N 2.157 110.985 108.800 0.047 0.000 2.627 644 G HA2 -0.049 3.912 3.960 0.001 0.000 0.214 644 G HA3 -0.049 3.912 3.960 0.001 0.000 0.214 644 G C -1.337 173.491 174.900 -0.119 0.000 1.331 644 G CA -0.464 44.659 45.100 0.038 0.000 0.891 644 G HN 0.724 nan 8.290 nan 0.000 0.539 645 M N 1.539 121.045 119.600 -0.156 0.000 2.267 645 M HA 0.535 5.015 4.480 0.001 0.000 0.289 645 M C 0.118 176.200 176.300 -0.363 0.000 1.043 645 M CA -0.883 54.224 55.300 -0.321 0.000 0.928 645 M CB 1.400 33.833 32.600 -0.279 0.000 1.613 645 M HN 1.033 nan 8.290 nan 0.000 0.450 646 H N 2.113 120.908 119.070 -0.457 0.000 2.559 646 H HA 0.425 4.981 4.556 0.001 0.000 0.343 646 H C 0.141 175.258 175.328 -0.352 0.000 1.209 646 H CA -0.927 54.747 56.048 -0.625 0.000 1.287 646 H CB 1.110 30.346 29.762 -0.877 0.000 1.650 646 H HN 0.850 nan 8.280 nan 0.000 0.567 647 R N -0.083 120.386 120.500 -0.052 0.000 2.105 647 R HA -0.183 4.157 4.340 0.001 0.000 0.239 647 R C 0.916 177.212 176.300 -0.006 0.000 1.135 647 R CA 2.056 58.094 56.100 -0.103 0.000 0.967 647 R CB -0.233 30.032 30.300 -0.058 0.000 0.861 647 R HN 0.661 nan 8.270 nan 0.000 0.442 648 D N -0.224 120.247 120.400 0.118 0.000 2.144 648 D HA -0.077 4.564 4.640 0.001 0.000 0.200 648 D C 1.640 178.025 176.300 0.142 0.000 0.978 648 D CA 1.380 55.441 54.000 0.101 0.000 0.833 648 D CB -0.056 40.708 40.800 -0.060 0.000 0.961 648 D HN 0.385 nan 8.370 nan 0.000 0.470 649 A N 0.563 123.490 122.820 0.178 0.000 1.873 649 A HA 0.009 4.329 4.320 0.001 0.000 0.215 649 A C 2.299 179.805 177.584 -0.130 0.000 1.186 649 A CA 2.137 54.091 52.037 -0.137 0.000 0.616 649 A CB -0.803 17.883 19.000 -0.523 0.000 0.823 649 A HN 0.239 nan 8.150 nan 0.000 0.442 650 A N -0.203 122.522 122.820 -0.158 0.000 1.877 650 A HA -0.163 4.158 4.320 0.001 0.000 0.216 650 A C 2.265 179.842 177.584 -0.012 0.000 1.186 650 A CA 1.754 53.702 52.037 -0.149 0.000 0.620 650 A CB -0.552 18.242 19.000 -0.343 0.000 0.822 650 A HN 0.562 nan 8.150 nan 0.000 0.443 651 R N -0.470 120.053 120.500 0.037 0.000 2.091 651 R HA -0.139 4.201 4.340 0.001 0.000 0.238 651 R C 2.213 178.536 176.300 0.039 0.000 1.136 651 R CA 1.836 58.007 56.100 0.120 0.000 0.959 651 R CB -0.755 29.613 30.300 0.114 0.000 0.856 651 R HN 0.448 nan 8.270 nan 0.000 0.437 652 G N -0.203 108.599 108.800 0.003 0.000 2.402 652 G HA2 -0.242 3.718 3.960 0.001 0.000 0.216 652 G HA3 -0.242 3.718 3.960 0.001 0.000 0.216 652 G C 1.523 176.392 174.900 -0.051 0.000 1.162 652 G CA 0.723 45.809 45.100 -0.023 0.000 0.777 652 G HN 0.496 nan 8.290 nan 0.000 0.539 653 A N 0.531 123.309 122.820 -0.071 0.000 1.898 653 A HA 0.135 4.455 4.320 0.001 0.000 0.216 653 A C 2.438 179.961 177.584 -0.102 0.000 1.181 653 A CA 1.214 53.189 52.037 -0.104 0.000 0.620 653 A CB -0.395 18.528 19.000 -0.128 0.000 0.819 653 A HN 0.342 nan 8.150 nan 0.000 0.442 654 L N -0.877 120.309 121.223 -0.060 0.000 2.046 654 L HA -0.190 4.151 4.340 0.001 0.000 0.208 654 L C 2.608 179.439 176.870 -0.065 0.000 1.077 654 L CA 1.757 56.562 54.840 -0.060 0.000 0.747 654 L CB -0.491 41.572 42.059 0.007 0.000 0.896 654 L HN 0.534 nan 8.230 nan 0.000 0.432 655 E N 0.731 120.905 120.200 -0.043 0.000 2.160 655 E HA -0.227 4.123 4.350 0.001 0.000 0.195 655 E C 1.991 178.552 176.600 -0.065 0.000 0.991 655 E CA 1.423 57.797 56.400 -0.045 0.000 0.810 655 E CB -0.045 29.637 29.700 -0.029 0.000 0.742 655 E HN 0.401 nan 8.360 nan 0.000 0.466 656 A N -0.859 121.912 122.820 -0.082 0.000 2.206 656 A HA 0.323 4.643 4.320 0.001 0.000 0.211 656 A C 1.753 179.264 177.584 -0.122 0.000 1.158 656 A CA 0.954 52.931 52.037 -0.100 0.000 0.761 656 A CB -0.325 18.611 19.000 -0.108 0.000 0.801 656 A HN 0.552 nan 8.150 nan 0.000 0.473 657 G N -2.641 106.079 108.800 -0.133 0.000 2.183 657 G HA2 0.224 4.184 3.960 0.001 0.000 0.168 657 G HA3 0.224 4.184 3.960 0.001 0.000 0.168 657 G C 0.278 175.036 174.900 -0.236 0.000 1.008 657 G CA -0.010 44.995 45.100 -0.158 0.000 0.677 657 G HN 1.376 nan 8.290 nan 0.000 0.498 658 A N 0.309 122.981 122.820 -0.248 0.000 2.401 658 A HA 0.700 5.020 4.320 0.001 0.000 0.259 658 A C 1.494 178.826 177.584 -0.421 0.000 1.103 658 A CA 1.182 53.014 52.037 -0.341 0.000 0.789 658 A CB 0.916 19.755 19.000 -0.268 0.000 1.035 658 A HN 1.393 nan 8.150 nan 0.000 0.491 659 G N -0.143 108.209 108.800 -0.746 0.000 2.762 659 G HA2 0.317 4.278 3.960 0.001 0.000 0.209 659 G HA3 0.317 4.278 3.960 0.001 0.000 0.209 659 G C 0.232 174.720 174.900 -0.687 0.000 1.134 659 G CA 0.889 45.413 45.100 -0.959 0.000 0.781 659 G HN 0.992 nan 8.290 nan 0.000 0.528 660 C N 0.551 119.526 119.300 -0.541 0.000 2.782 660 C HA 0.736 5.197 4.460 0.001 0.000 0.328 660 C C -1.884 173.051 174.990 -0.091 0.000 1.145 660 C CA -0.988 57.939 59.018 -0.152 0.000 1.358 660 C CB 0.967 28.719 27.740 0.019 0.000 1.841 660 C HN 0.035 nan 8.230 nan 0.000 0.477 661 L N 5.454 126.680 121.223 0.004 0.000 2.319 661 L HA 0.602 4.942 4.340 0.001 0.000 0.281 661 L C 0.827 177.712 176.870 0.025 0.000 1.005 661 L CA 0.198 55.023 54.840 -0.026 0.000 0.828 661 L CB 1.379 43.410 42.059 -0.047 0.000 1.227 661 L HN 0.922 nan 8.230 nan 0.000 0.415 662 T N 1.307 115.886 114.554 0.043 0.000 2.925 662 T HA 0.893 5.243 4.350 0.001 0.000 0.285 662 T C 0.385 175.093 174.700 0.012 0.000 1.021 662 T CA -0.632 61.519 62.100 0.085 0.000 1.042 662 T CB 1.744 70.743 68.868 0.218 0.000 1.037 662 T HN 0.299 nan 8.240 nan 0.000 0.481 663 L N 0.534 121.738 121.223 -0.032 0.000 2.867 663 L HA 0.932 5.272 4.340 0.001 0.000 0.235 663 L C 1.124 177.858 176.870 -0.228 0.000 2.007 663 L CA -0.839 53.920 54.840 -0.135 0.000 2.313 663 L CB 0.586 42.511 42.059 -0.224 0.000 2.475 663 L HN 1.022 nan 8.230 nan 0.000 0.585 664 G N -1.267 107.326 108.800 -0.345 0.000 2.566 664 G HA2 -0.061 3.899 3.960 0.001 0.000 0.138 664 G HA3 -0.061 3.899 3.960 0.001 0.000 0.138 664 G C -0.034 174.650 174.900 -0.361 0.000 1.133 664 G CA 0.256 45.014 45.100 -0.569 0.000 1.037 664 G HN 0.346 nan 8.290 nan 0.000 0.491 665 N N 0.332 118.781 118.700 -0.418 0.000 2.064 665 N HA -0.181 4.559 4.740 0.001 0.000 0.200 665 N C 1.400 176.743 175.510 -0.278 0.000 1.028 665 N CA 2.265 55.182 53.050 -0.220 0.000 0.880 665 N CB -0.454 37.926 38.487 -0.180 0.000 1.062 665 N HN 0.581 nan 8.380 nan 0.000 0.454 666 H N -0.482 118.529 119.070 -0.099 0.000 2.568 666 H HA 0.454 5.011 4.556 0.001 0.000 0.302 666 H C 1.368 176.597 175.328 -0.166 0.000 1.065 666 H CA 0.299 56.206 56.048 -0.234 0.000 1.140 666 H CB 0.014 29.561 29.762 -0.359 0.000 1.474 666 H HN 0.315 nan 8.280 nan 0.000 0.545 667 A N 0.221 122.902 122.820 -0.233 0.000 2.032 667 A HA -0.192 4.128 4.320 0.001 0.000 0.221 667 A C 0.819 178.001 177.584 -0.670 0.000 1.165 667 A CA 1.267 52.954 52.037 -0.582 0.000 0.645 667 A CB -0.537 17.891 19.000 -0.953 0.000 0.807 667 A HN 0.652 nan 8.150 nan 0.000 0.453 668 W N -2.089 119.267 121.300 0.092 0.000 3.123 668 W HA 0.322 4.983 4.660 0.001 0.000 0.383 668 W C 1.476 178.108 176.519 0.189 0.000 1.102 668 W CA -0.288 57.070 57.345 0.022 0.000 1.865 668 W CB -0.467 28.980 29.460 -0.022 0.000 1.111 668 W HN 0.422 nan 8.180 nan 0.000 0.621 669 H N -1.040 118.166 119.070 0.227 0.000 2.495 669 H HA -0.042 4.515 4.556 0.001 0.000 0.287 669 H C 0.338 175.774 175.328 0.181 0.000 1.033 669 H CA 0.895 57.078 56.048 0.223 0.000 1.307 669 H CB 0.371 30.309 29.762 0.293 0.000 1.401 669 H HN -0.010 nan 8.280 nan 0.000 0.555 670 H N 1.588 120.775 119.070 0.196 0.000 2.481 670 H HA 0.034 4.590 4.556 0.001 0.000 0.333 670 H C 0.948 176.342 175.328 0.110 0.000 1.066 670 H CA -0.518 55.610 56.048 0.133 0.000 1.209 670 H CB 1.388 31.211 29.762 0.102 0.000 1.445 670 H HN 0.136 nan 8.280 nan 0.000 0.488 671 K N 3.623 124.050 120.400 0.045 0.000 2.218 671 K HA -0.180 4.140 4.320 0.001 0.000 0.205 671 K C 0.525 177.301 176.600 0.293 0.000 1.046 671 K CA 1.573 57.984 56.287 0.207 0.000 0.933 671 K CB -0.223 32.339 32.500 0.104 0.000 0.728 671 K HN 0.451 nan 8.250 nan 0.000 0.454 672 D N 1.332 121.994 120.400 0.438 0.000 2.190 672 D HA -0.118 4.523 4.640 0.001 0.000 0.200 672 D C 1.913 178.276 176.300 0.105 0.000 0.992 672 D CA 1.326 55.478 54.000 0.254 0.000 0.854 672 D CB -0.289 40.617 40.800 0.175 0.000 0.936 672 D HN 0.367 nan 8.370 nan 0.000 0.462 673 I N -0.261 120.336 120.570 0.046 0.000 2.315 673 I HA -0.317 3.854 4.170 0.001 0.000 0.251 673 I C 1.688 177.758 176.117 -0.078 0.000 1.125 673 I CA 1.006 62.238 61.300 -0.114 0.000 1.392 673 I CB -0.268 37.583 38.000 -0.248 0.000 1.065 673 I HN 0.070 nan 8.210 nan 0.000 0.424 674 Y N 0.809 121.207 120.300 0.163 0.000 2.130 674 Y HA -0.065 4.485 4.550 0.001 0.000 0.287 674 Y C -0.068 175.898 175.900 0.110 0.000 1.124 674 Y CA 0.770 58.967 58.100 0.161 0.000 1.118 674 Y CB -2.225 36.318 38.460 0.138 0.000 0.994 674 Y HN 0.164 nan 8.280 nan 0.000 0.497 675 P HA -0.143 nan 4.420 nan 0.000 0.223 675 P C 1.436 178.819 177.300 0.138 0.000 1.151 675 P CA 1.619 64.820 63.100 0.168 0.000 0.787 675 P CB -0.069 31.715 31.700 0.140 0.000 0.788 676 M N -0.978 118.679 119.600 0.096 0.000 2.200 676 M HA -0.056 4.424 4.480 0.001 0.000 0.265 676 M C 2.248 178.616 176.300 0.114 0.000 1.066 676 M CA 1.510 56.847 55.300 0.061 0.000 1.127 676 M CB -0.518 31.999 32.600 -0.138 0.000 1.379 676 M HN -0.098 nan 8.290 nan 0.000 0.420 677 L N -1.514 119.768 121.223 0.099 0.000 2.109 677 L HA -0.141 4.199 4.340 0.001 0.000 0.207 677 L C 2.649 179.593 176.870 0.123 0.000 1.086 677 L CA 0.807 55.713 54.840 0.110 0.000 0.760 677 L CB -0.619 41.518 42.059 0.130 0.000 0.910 677 L HN 0.270 nan 8.230 nan 0.000 0.437 678 S N 0.147 115.930 115.700 0.139 0.000 2.368 678 S HA -0.197 4.273 4.470 0.001 0.000 0.225 678 S C 1.837 176.493 174.600 0.094 0.000 1.030 678 S CA 1.616 59.885 58.200 0.114 0.000 0.999 678 S CB -0.134 63.137 63.200 0.118 0.000 0.844 678 S HN 0.581 nan 8.310 nan 0.000 0.459 679 E N 0.443 120.709 120.200 0.109 0.000 2.268 679 E HA -0.100 4.250 4.350 0.001 0.000 0.195 679 E C 0.444 177.094 176.600 0.082 0.000 0.995 679 E CA 0.894 57.351 56.400 0.094 0.000 0.836 679 E CB -0.625 29.147 29.700 0.119 0.000 0.763 679 E HN 0.538 nan 8.360 nan 0.000 0.491 680 D N 0.839 121.301 120.400 0.104 0.000 2.689 680 D HA -0.170 4.470 4.640 0.001 0.000 0.237 680 D C 0.624 176.959 176.300 0.059 0.000 1.148 680 D CA 1.438 55.486 54.000 0.080 0.000 0.656 680 D CB -1.014 39.810 40.800 0.040 0.000 1.050 680 D HN 0.453 nan 8.370 nan 0.000 0.426 681 T N -3.840 110.758 114.554 0.072 0.000 3.000 681 T HA 0.140 4.490 4.350 0.001 0.000 0.248 681 T C 0.816 175.453 174.700 -0.106 0.000 1.034 681 T CA -0.070 61.991 62.100 -0.065 0.000 1.060 681 T CB -0.062 68.687 68.868 -0.198 0.000 0.983 681 T HN 0.198 nan 8.240 nan 0.000 0.482 682 Y N 3.228 123.543 120.300 0.024 0.000 2.299 682 Y HA 0.449 4.999 4.550 0.001 0.000 0.326 682 Y C -2.212 173.718 175.900 0.050 0.000 1.164 682 Y CA -2.949 55.167 58.100 0.025 0.000 1.234 682 Y CB 0.535 38.997 38.460 0.004 0.000 1.219 682 Y HN 0.009 nan 8.280 nan 0.000 0.497 683 P HA 0.153 nan 4.420 nan 0.000 0.241 683 P C -0.601 176.830 177.300 0.218 0.000 1.760 683 P CA 0.548 63.807 63.100 0.265 0.000 1.081 683 P CB -0.319 31.588 31.700 0.345 0.000 1.975 684 I N 1.616 122.277 120.570 0.152 0.000 2.437 684 I HA 0.361 4.531 4.170 0.001 0.000 0.298 684 I C 0.154 176.317 176.117 0.077 0.000 0.984 684 I CA -1.068 60.282 61.300 0.083 0.000 1.214 684 I CB 2.226 40.238 38.000 0.020 0.000 1.365 684 I HN -0.084 nan 8.210 nan 0.000 0.469 685 V N 5.519 125.477 119.914 0.073 0.000 2.488 685 V HA 0.378 4.498 4.120 0.001 0.000 0.293 685 V C -0.345 175.782 176.094 0.054 0.000 1.027 685 V CA -0.787 61.565 62.300 0.087 0.000 0.862 685 V CB 1.599 33.522 31.823 0.167 0.000 1.008 685 V HN 0.805 nan 8.190 nan 0.000 0.428 686 R N 4.896 125.422 120.500 0.043 0.000 2.607 686 R HA 0.750 5.091 4.340 0.001 0.000 0.261 686 R C -2.976 173.409 176.300 0.142 0.000 1.051 686 R CA -2.515 53.597 56.100 0.020 0.000 1.110 686 R CB -0.629 29.631 30.300 -0.066 0.000 1.158 686 R HN 0.291 nan 8.270 nan 0.000 0.543 687 P HA -0.088 nan 4.420 nan 0.000 0.261 687 P C 0.119 177.519 177.300 0.167 0.000 1.183 687 P CA 0.092 63.249 63.100 0.095 0.000 0.761 687 P CB 0.348 31.975 31.700 -0.121 0.000 0.785 688 L N 4.803 126.111 121.223 0.142 0.000 2.109 688 L HA -0.097 4.244 4.340 0.001 0.000 0.207 688 L C 1.279 178.229 176.870 0.133 0.000 1.086 688 L CA 1.629 56.578 54.840 0.182 0.000 0.760 688 L CB -0.849 41.317 42.059 0.178 0.000 0.910 688 L HN 0.322 nan 8.230 nan 0.000 0.437 689 N N -1.097 117.621 118.700 0.029 0.000 2.542 689 N HA -0.126 4.615 4.740 0.001 0.000 0.234 689 N C -0.964 174.547 175.510 0.001 0.000 1.257 689 N CA 0.009 53.068 53.050 0.014 0.000 0.883 689 N CB -0.864 37.620 38.487 -0.005 0.000 1.197 689 N HN 0.245 nan 8.380 nan 0.000 0.488 690 Y N 0.692 121.080 120.300 0.146 0.000 2.595 690 Y HA 0.447 4.997 4.550 0.001 0.000 0.336 690 Y C 1.370 177.337 175.900 0.110 0.000 0.996 690 Y CA -1.377 56.808 58.100 0.142 0.000 1.260 690 Y CB 0.835 39.418 38.460 0.204 0.000 1.108 690 Y HN 0.241 nan 8.280 nan 0.000 0.509 691 A N 1.825 124.783 122.820 0.230 0.000 1.978 691 A HA -0.206 4.114 4.320 0.001 0.000 0.220 691 A C 0.922 178.581 177.584 0.124 0.000 1.170 691 A CA 1.111 53.239 52.037 0.151 0.000 0.636 691 A CB -0.541 18.526 19.000 0.112 0.000 0.810 691 A HN 0.701 nan 8.150 nan 0.000 0.448 692 D N -0.354 120.114 120.400 0.113 0.000 2.451 692 D HA 0.174 4.815 4.640 0.001 0.000 0.254 692 D C -1.526 174.812 176.300 0.062 0.000 1.204 692 D CA -1.034 53.001 54.000 0.059 0.000 0.896 692 D CB 0.828 41.633 40.800 0.009 0.000 1.136 692 D HN 0.078 nan 8.370 nan 0.000 0.499 693 P HA -0.063 nan 4.420 nan 0.000 0.218 693 P C 1.156 178.482 177.300 0.044 0.000 1.146 693 P CA 0.880 64.014 63.100 0.056 0.000 0.813 693 P CB 0.262 31.988 31.700 0.043 0.000 0.778 694 G N -1.025 107.786 108.800 0.019 0.000 2.623 694 G HA2 -0.075 3.885 3.960 0.001 0.000 0.214 694 G HA3 -0.075 3.885 3.960 0.001 0.000 0.214 694 G C 0.261 175.160 174.900 -0.001 0.000 1.138 694 G CA 0.246 45.347 45.100 0.003 0.000 0.794 694 G HN 0.320 nan 8.290 nan 0.000 0.535 695 T N 1.616 116.168 114.554 -0.003 0.000 2.822 695 T HA 0.288 4.638 4.350 0.001 0.000 0.288 695 T C -2.293 172.472 174.700 0.107 0.000 0.991 695 T CA -1.157 60.931 62.100 -0.020 0.000 1.176 695 T CB 0.944 69.824 68.868 0.021 0.000 0.951 695 T HN -0.058 nan 8.240 nan 0.000 0.526 696 P HA 0.417 nan 4.420 nan 0.000 0.269 696 P C 1.124 178.598 177.300 0.291 0.000 1.217 696 P CA 0.988 64.242 63.100 0.256 0.000 0.783 696 P CB -0.053 31.879 31.700 0.386 0.000 0.898 697 G N -0.162 108.749 108.800 0.185 0.000 2.697 697 G HA2 -0.003 3.957 3.960 0.001 0.000 0.240 697 G HA3 -0.003 3.957 3.960 0.001 0.000 0.240 697 G C -0.573 174.379 174.900 0.087 0.000 1.346 697 G CA -0.212 44.960 45.100 0.120 0.000 0.887 697 G HN 0.783 nan 8.290 nan 0.000 0.569 698 V N -3.225 116.707 119.914 0.030 0.000 2.914 698 V HA 0.894 5.014 4.120 0.001 0.000 0.314 698 V C 1.099 177.218 176.094 0.041 0.000 1.084 698 V CA 0.379 62.659 62.300 -0.032 0.000 0.963 698 V CB 1.505 33.166 31.823 -0.271 0.000 1.025 698 V HN 2.220 nan 8.190 nan 0.000 0.432 699 G N 1.590 110.473 108.800 0.138 0.000 3.141 699 G HA2 0.384 4.344 3.960 0.001 0.000 0.218 699 G HA3 0.384 4.344 3.960 0.001 0.000 0.218 699 G C 0.059 175.183 174.900 0.374 0.000 1.170 699 G CA 0.357 45.618 45.100 0.269 0.000 0.769 699 G HN 1.075 nan 8.290 nan 0.000 0.546 700 W N -1.261 120.078 121.300 0.066 0.000 3.161 700 W HA 0.708 5.368 4.660 0.001 0.000 0.314 700 W C -1.573 174.938 176.519 -0.013 0.000 1.245 700 W CA -1.616 55.757 57.345 0.046 0.000 1.191 700 W CB 0.500 29.977 29.460 0.029 0.000 1.392 700 W HN -0.170 nan 8.180 nan 0.000 0.568 701 R N 1.583 122.096 120.500 0.022 0.000 2.566 701 R HA 0.460 4.800 4.340 0.001 0.000 0.271 701 R C -0.434 175.658 176.300 -0.347 0.000 1.071 701 R CA -0.476 55.401 56.100 -0.371 0.000 0.915 701 R CB 2.664 32.637 30.300 -0.545 0.000 1.228 701 R HN 0.570 nan 8.270 nan 0.000 0.449 702 T N -0.083 114.247 114.554 -0.373 0.000 2.867 702 T HA 0.710 5.061 4.350 0.001 0.000 0.282 702 T C -0.500 173.889 174.700 -0.518 0.000 1.000 702 T CA -0.365 61.602 62.100 -0.221 0.000 1.042 702 T CB 0.669 69.541 68.868 0.007 0.000 0.973 702 T HN 0.272 nan 8.240 nan 0.000 0.465 703 F N 0.325 120.223 119.950 -0.088 0.000 2.603 703 F HA 0.487 5.014 4.527 0.001 0.000 0.317 703 F C -0.126 175.582 175.800 -0.153 0.000 1.066 703 F CA -1.266 56.641 58.000 -0.154 0.000 0.941 703 F CB 1.753 40.526 39.000 -0.378 0.000 1.291 703 F HN 0.440 nan 8.300 nan 0.000 0.472 704 D N 1.297 121.761 120.400 0.106 0.000 2.359 704 D HA 0.382 5.022 4.640 0.001 0.000 0.230 704 D C 0.607 176.916 176.300 0.015 0.000 1.118 704 D CA 0.098 54.124 54.000 0.045 0.000 0.844 704 D CB 1.807 42.639 40.800 0.053 0.000 1.059 704 D HN 0.194 nan 8.370 nan 0.000 0.493 705 V N 2.758 122.661 119.914 -0.019 0.000 2.398 705 V HA 0.087 4.208 4.120 0.001 0.000 0.236 705 V C 0.855 176.971 176.094 0.037 0.000 1.054 705 V CA 0.567 62.859 62.300 -0.013 0.000 1.060 705 V CB 0.040 31.844 31.823 -0.032 0.000 0.707 705 V HN 0.490 nan 8.190 nan 0.000 0.480 706 N N -0.304 118.416 118.700 0.033 0.000 2.651 706 N HA 0.329 5.069 4.740 0.001 0.000 0.277 706 N C 0.548 176.073 175.510 0.026 0.000 1.787 706 N CA 0.838 53.908 53.050 0.033 0.000 0.818 706 N CB 1.153 39.660 38.487 0.034 0.000 1.316 706 N HN 0.593 nan 8.380 nan 0.000 0.503 707 G N 0.690 109.505 108.800 0.024 0.000 2.141 707 G HA2 -0.226 3.735 3.960 0.001 0.000 0.242 707 G HA3 -0.226 3.735 3.960 0.001 0.000 0.242 707 G C -0.101 174.811 174.900 0.019 0.000 0.982 707 G CA 0.024 45.136 45.100 0.020 0.000 0.662 707 G HN 0.430 nan 8.290 nan 0.000 0.527 708 E N -0.677 119.536 120.200 0.021 0.000 2.393 708 E HA 0.502 4.853 4.350 0.001 0.000 0.273 708 E C -0.595 176.013 176.600 0.014 0.000 0.918 708 E CA -0.979 55.433 56.400 0.019 0.000 0.773 708 E CB 1.642 31.360 29.700 0.030 0.000 1.275 708 E HN 0.148 nan 8.360 nan 0.000 0.451 709 K N 1.559 121.965 120.400 0.010 0.000 2.211 709 K HA 0.374 4.694 4.320 0.001 0.000 0.275 709 K C -1.025 175.578 176.600 0.005 0.000 1.024 709 K CA -0.607 55.684 56.287 0.008 0.000 0.887 709 K CB 0.948 33.454 32.500 0.009 0.000 1.084 709 K HN 0.150 nan 8.250 nan 0.000 0.463 710 L N 2.613 123.840 121.223 0.007 0.000 2.316 710 L HA 0.340 4.680 4.340 0.001 0.000 0.280 710 L C -0.959 175.973 176.870 0.104 0.000 1.006 710 L CA 0.130 54.981 54.840 0.018 0.000 0.836 710 L CB 1.834 43.854 42.059 -0.064 0.000 1.221 710 L HN 0.443 nan 8.230 nan 0.000 0.418 711 T N 4.699 119.316 114.554 0.105 0.000 2.749 711 T HA 0.546 4.897 4.350 0.001 0.000 0.287 711 T C -0.545 174.302 174.700 0.245 0.000 0.970 711 T CA -0.270 61.931 62.100 0.168 0.000 0.980 711 T CB 1.186 70.126 68.868 0.120 0.000 0.924 711 T HN 0.346 nan 8.240 nan 0.000 0.456 712 V N 4.722 124.844 119.914 0.347 0.000 2.398 712 V HA 0.591 4.712 4.120 0.001 0.000 0.286 712 V C -0.043 176.270 176.094 0.365 0.000 1.026 712 V CA -0.638 61.898 62.300 0.394 0.000 0.868 712 V CB 1.586 33.686 31.823 0.462 0.000 0.982 712 V HN 0.633 nan 8.190 nan 0.000 0.443 713 V N 5.065 125.176 119.914 0.329 0.000 2.680 713 V HA 0.667 4.787 4.120 0.001 0.000 0.309 713 V C -0.737 175.507 176.094 0.250 0.000 1.052 713 V CA -0.544 61.924 62.300 0.281 0.000 0.908 713 V CB 2.291 34.220 31.823 0.177 0.000 1.001 713 V HN 0.930 nan 8.190 nan 0.000 0.431 714 N N 5.039 123.876 118.700 0.228 0.000 2.372 714 N HA 0.626 5.366 4.740 0.001 0.000 0.291 714 N C -1.418 174.192 175.510 0.165 0.000 1.024 714 N CA -0.331 52.840 53.050 0.202 0.000 0.873 714 N CB 1.460 40.052 38.487 0.174 0.000 1.206 714 N HN 0.792 nan 8.380 nan 0.000 0.486 715 L N 2.867 124.210 121.223 0.200 0.000 2.381 715 L HA 0.537 4.878 4.340 0.001 0.000 0.268 715 L C -0.880 176.142 176.870 0.253 0.000 0.997 715 L CA -0.924 54.050 54.840 0.223 0.000 0.818 715 L CB 1.927 44.143 42.059 0.262 0.000 1.310 715 L HN 0.370 nan 8.230 nan 0.000 0.416 716 L N 1.793 123.092 121.223 0.127 0.000 2.307 716 L HA 0.561 4.901 4.340 0.001 0.000 0.284 716 L C 0.568 177.465 176.870 0.046 0.000 1.023 716 L CA -0.379 54.461 54.840 -0.000 0.000 0.810 716 L CB 1.837 43.812 42.059 -0.140 0.000 1.231 716 L HN 0.657 nan 8.230 nan 0.000 0.423 717 G N 1.869 110.540 108.800 -0.214 0.000 2.580 717 G HA2 0.410 4.370 3.960 0.001 0.000 0.278 717 G HA3 0.410 4.370 3.960 0.001 0.000 0.278 717 G C 0.358 175.234 174.900 -0.039 0.000 1.212 717 G CA -0.308 44.694 45.100 -0.164 0.000 0.939 717 G HN 0.757 nan 8.290 nan 0.000 0.513 718 R N -1.349 119.167 120.500 0.026 0.000 2.383 718 R HA 0.165 4.506 4.340 0.001 0.000 0.205 718 R C 0.447 176.739 176.300 -0.014 0.000 0.875 718 R CA -0.283 55.830 56.100 0.022 0.000 1.039 718 R CB 0.221 30.558 30.300 0.061 0.000 1.267 718 R HN 0.324 nan 8.270 nan 0.000 0.635 719 V N 3.816 123.683 119.914 -0.080 0.000 2.694 719 V HA -0.107 4.014 4.120 0.001 0.000 0.306 719 V C 0.224 176.216 176.094 -0.170 0.000 1.054 719 V CA 0.757 62.889 62.300 -0.279 0.000 1.161 719 V CB -0.329 31.185 31.823 -0.515 0.000 0.916 719 V HN 0.390 nan 8.190 nan 0.000 0.490 720 F N 1.019 120.995 119.950 0.043 0.000 3.069 720 F HA -0.244 4.284 4.527 0.000 0.000 0.285 720 F C 0.166 175.991 175.800 0.041 0.000 0.827 720 F CA 0.771 58.798 58.000 0.044 0.000 1.108 720 F CB -2.167 36.861 39.000 0.047 0.000 1.252 720 F HN 0.461 nan 8.300 nan 0.000 0.483 721 M N -1.577 118.123 119.600 0.167 0.000 2.779 721 M HA 0.307 4.787 4.480 0.001 0.000 0.277 721 M C 0.237 176.588 176.300 0.084 0.000 1.284 721 M CA -0.935 54.425 55.300 0.101 0.000 0.801 721 M CB 2.110 34.723 32.600 0.021 0.000 1.712 721 M HN 0.041 nan 8.290 nan 0.000 0.453 722 E N 1.087 121.332 120.200 0.076 0.000 2.414 722 E HA 0.315 4.666 4.350 0.001 0.000 0.263 722 E C -0.803 175.842 176.600 0.075 0.000 1.000 722 E CA -0.248 56.204 56.400 0.087 0.000 0.914 722 E CB 0.875 30.642 29.700 0.111 0.000 0.948 722 E HN 0.602 nan 8.360 nan 0.000 0.444 723 A N 4.294 127.160 122.820 0.077 0.000 2.404 723 A HA 0.398 4.719 4.320 0.001 0.000 0.273 723 A C -0.039 177.593 177.584 0.080 0.000 1.144 723 A CA -0.339 51.739 52.037 0.069 0.000 0.806 723 A CB 0.018 19.056 19.000 0.063 0.000 1.080 723 A HN 0.488 nan 8.150 nan 0.000 0.509 724 V N -0.030 119.923 119.914 0.065 0.000 3.165 724 V HA 0.571 4.691 4.120 0.001 0.000 0.307 724 V C -0.055 176.075 176.094 0.060 0.000 1.281 724 V CA -1.171 61.169 62.300 0.067 0.000 1.056 724 V CB 0.573 32.389 31.823 -0.012 0.000 1.178 724 V HN 0.641 nan 8.190 nan 0.000 0.475 725 D N 1.727 122.162 120.400 0.059 0.000 2.368 725 D HA 0.101 4.741 4.640 0.001 0.000 0.240 725 D C 0.094 176.432 176.300 0.064 0.000 1.169 725 D CA 0.229 54.267 54.000 0.063 0.000 0.906 725 D CB 0.347 41.189 40.800 0.070 0.000 1.187 725 D HN 0.705 nan 8.370 nan 0.000 0.435 726 N N 2.439 121.185 118.700 0.077 0.000 2.414 726 N HA -0.034 4.706 4.740 0.001 0.000 0.268 726 N C -1.726 173.839 175.510 0.092 0.000 1.286 726 N CA -0.982 52.134 53.050 0.110 0.000 0.896 726 N CB 1.125 39.676 38.487 0.107 0.000 1.093 726 N HN 0.197 nan 8.380 nan 0.000 0.480 727 P HA -0.109 nan 4.420 nan 0.000 0.219 727 P C 1.193 178.373 177.300 -0.200 0.000 1.150 727 P CA 1.144 64.195 63.100 -0.082 0.000 0.814 727 P CB 0.019 31.654 31.700 -0.107 0.000 0.787 728 F N 0.829 120.735 119.950 -0.074 0.000 2.113 728 F HA -0.041 4.486 4.527 0.000 0.000 0.297 728 F C 2.838 178.643 175.800 0.007 0.000 1.103 728 F CA 1.380 59.311 58.000 -0.114 0.000 1.248 728 F CB -0.840 37.973 39.000 -0.310 0.000 0.999 728 F HN -0.239 nan 8.300 nan 0.000 0.475 729 R N -0.602 120.003 120.500 0.175 0.000 2.153 729 R HA -0.041 4.299 4.340 0.001 0.000 0.218 729 R C 2.023 178.366 176.300 0.072 0.000 1.072 729 R CA 1.449 57.620 56.100 0.118 0.000 0.990 729 R CB -0.690 29.659 30.300 0.081 0.000 0.889 729 R HN 0.217 nan 8.270 nan 0.000 0.452 730 T N 1.084 115.668 114.554 0.049 0.000 2.821 730 T HA -0.092 4.258 4.350 0.001 0.000 0.267 730 T C 1.811 176.505 174.700 -0.011 0.000 1.046 730 T CA 0.941 63.054 62.100 0.021 0.000 1.139 730 T CB 0.006 68.886 68.868 0.020 0.000 0.871 730 T HN 0.041 nan 8.240 nan 0.000 0.454 731 M N 1.413 120.999 119.600 -0.023 0.000 2.099 731 M HA -0.058 4.422 4.480 0.001 0.000 0.262 731 M C 1.896 178.164 176.300 -0.053 0.000 1.067 731 M CA 1.361 56.623 55.300 -0.063 0.000 1.124 731 M CB -1.174 31.371 32.600 -0.092 0.000 1.353 731 M HN 0.119 nan 8.290 nan 0.000 0.410 732 D N 0.549 120.961 120.400 0.019 0.000 2.158 732 D HA -0.131 4.509 4.640 0.001 0.000 0.197 732 D C 1.923 178.204 176.300 -0.032 0.000 0.995 732 D CA 1.738 55.741 54.000 0.004 0.000 0.846 732 D CB -0.160 40.689 40.800 0.081 0.000 0.941 732 D HN 0.362 nan 8.370 nan 0.000 0.456 733 A N 0.316 123.120 122.820 -0.026 0.000 1.873 733 A HA -0.085 4.235 4.320 0.001 0.000 0.215 733 A C 2.223 179.749 177.584 -0.096 0.000 1.186 733 A CA 0.969 52.980 52.037 -0.043 0.000 0.616 733 A CB -0.771 18.218 19.000 -0.019 0.000 0.823 733 A HN 0.264 nan 8.150 nan 0.000 0.442 734 L N -0.148 120.994 121.223 -0.135 0.000 2.046 734 L HA -0.037 4.303 4.340 0.001 0.000 0.208 734 L C 1.927 178.649 176.870 -0.247 0.000 1.077 734 L CA 1.410 56.099 54.840 -0.250 0.000 0.747 734 L CB -0.299 41.577 42.059 -0.306 0.000 0.896 734 L HN 0.374 nan 8.230 nan 0.000 0.432 735 L N -0.293 120.820 121.223 -0.182 0.000 2.740 735 L HA -0.161 4.179 4.340 0.001 0.000 0.242 735 L C 1.906 178.694 176.870 -0.136 0.000 1.175 735 L CA 0.630 55.372 54.840 -0.163 0.000 0.859 735 L CB -0.612 41.361 42.059 -0.144 0.000 0.992 735 L HN 0.458 nan 8.230 nan 0.000 0.454 736 E N -0.379 119.741 120.200 -0.132 0.000 2.340 736 E HA 0.044 4.394 4.350 0.001 0.000 0.194 736 E C 0.595 177.131 176.600 -0.106 0.000 0.996 736 E CA -0.213 56.127 56.400 -0.100 0.000 0.869 736 E CB 0.404 30.058 29.700 -0.076 0.000 0.835 736 E HN 0.453 nan 8.360 nan 0.000 0.493 737 R N 1.609 122.019 120.500 -0.150 0.000 2.811 737 R HA -0.011 4.329 4.340 0.001 0.000 0.265 737 R C 0.481 176.715 176.300 -0.110 0.000 1.026 737 R CA 0.471 56.486 56.100 -0.141 0.000 1.142 737 R CB 0.286 30.446 30.300 -0.232 0.000 1.027 737 R HN 0.182 nan 8.270 nan 0.000 0.465 738 D N 0.791 121.147 120.400 -0.073 0.000 2.380 738 D HA -0.077 4.563 4.640 0.001 0.000 0.212 738 D C 0.087 176.360 176.300 -0.045 0.000 1.021 738 D CA 0.471 54.438 54.000 -0.054 0.000 0.884 738 D CB 0.162 40.941 40.800 -0.035 0.000 1.001 738 D HN 0.559 nan 8.370 nan 0.000 0.506 739 D N 1.235 121.613 120.400 -0.036 0.000 3.060 739 D HA 0.063 4.703 4.640 0.001 0.000 0.245 739 D C 1.314 177.608 176.300 -0.011 0.000 1.274 739 D CA -0.147 53.846 54.000 -0.012 0.000 0.864 739 D CB -0.098 40.711 40.800 0.015 0.000 1.073 739 D HN 0.221 nan 8.370 nan 0.000 0.473 740 L N -0.476 120.721 121.223 -0.044 0.000 2.357 740 L HA 0.278 4.618 4.340 0.001 0.000 0.211 740 L C 1.660 178.515 176.870 -0.025 0.000 1.075 740 L CA 0.396 55.209 54.840 -0.044 0.000 0.830 740 L CB -0.422 41.572 42.059 -0.110 0.000 0.996 740 L HN 0.418 nan 8.230 nan 0.000 0.467 741 G N 0.567 109.347 108.800 -0.033 0.000 2.547 741 G HA2 -0.290 3.670 3.960 0.001 0.000 0.271 741 G HA3 -0.290 3.670 3.960 0.001 0.000 0.271 741 G C 0.009 174.875 174.900 -0.057 0.000 1.209 741 G CA -0.075 45.007 45.100 -0.031 0.000 0.959 741 G HN 0.127 nan 8.290 nan 0.000 0.563 742 T N 0.966 115.480 114.554 -0.066 0.000 2.870 742 T HA 0.466 4.816 4.350 0.001 0.000 0.300 742 T C 0.358 174.974 174.700 -0.140 0.000 0.989 742 T CA 0.221 62.232 62.100 -0.148 0.000 1.139 742 T CB 1.278 70.029 68.868 -0.194 0.000 0.920 742 T HN 0.968 nan 8.240 nan 0.000 0.537 743 V N 4.774 124.582 119.914 -0.177 0.000 2.417 743 V HA 0.527 4.647 4.120 0.001 0.000 0.291 743 V C -0.541 175.493 176.094 -0.100 0.000 1.024 743 V CA -0.975 61.267 62.300 -0.096 0.000 0.861 743 V CB 1.150 32.914 31.823 -0.099 0.000 0.985 743 V HN 0.791 nan 8.190 nan 0.000 0.436 744 F N 5.387 125.272 119.950 -0.108 0.000 2.458 744 F HA 0.781 5.308 4.527 0.000 0.000 0.336 744 F C -0.486 175.300 175.800 -0.023 0.000 1.114 744 F CA -0.680 57.284 58.000 -0.059 0.000 0.987 744 F CB 1.756 40.789 39.000 0.055 0.000 1.130 744 F HN 0.268 nan 8.300 nan 0.000 0.458 745 V N 5.016 124.689 119.914 -0.402 0.000 2.448 745 V HA 0.285 4.405 4.120 0.001 0.000 0.295 745 V C -1.051 174.894 176.094 -0.249 0.000 1.025 745 V CA -0.793 61.406 62.300 -0.169 0.000 0.859 745 V CB 1.605 33.307 31.823 -0.201 0.000 0.988 745 V HN 0.670 nan 8.190 nan 0.000 0.431 746 D N 3.934 124.399 120.400 0.108 0.000 2.427 746 D HA 0.235 4.875 4.640 0.001 0.000 0.226 746 D C -1.149 175.294 176.300 0.240 0.000 1.076 746 D CA -0.411 53.676 54.000 0.145 0.000 0.849 746 D CB 1.011 42.008 40.800 0.328 0.000 1.052 746 D HN 0.242 nan 8.370 nan 0.000 0.515 747 F N 5.119 125.065 119.950 -0.006 0.000 2.313 747 F HA 0.214 4.741 4.527 0.000 0.000 0.369 747 F C -0.275 175.580 175.800 0.091 0.000 1.109 747 F CA -0.931 57.077 58.000 0.012 0.000 1.132 747 F CB 0.336 39.305 39.000 -0.052 0.000 1.291 747 F HN 0.422 nan 8.300 nan 0.000 0.496 748 H N 5.705 124.694 119.070 -0.136 0.000 2.969 748 H HA 0.596 5.153 4.556 0.001 0.000 0.269 748 H C -0.884 174.181 175.328 -0.438 0.000 1.223 748 H CA 0.155 56.104 56.048 -0.164 0.000 1.400 748 H CB 0.252 29.982 29.762 -0.054 0.000 1.500 748 H HN 0.772 nan 8.280 nan 0.000 0.486 749 A N 3.697 126.199 122.820 -0.530 0.000 2.564 749 A HA 0.308 4.628 4.320 0.001 0.000 0.288 749 A C 0.388 177.887 177.584 -0.142 0.000 1.164 749 A CA -0.666 51.079 52.037 -0.486 0.000 0.712 749 A CB 1.708 20.221 19.000 -0.811 0.000 1.303 749 A HN 0.615 nan 8.150 nan 0.000 0.418 750 E N -0.079 120.105 120.200 -0.027 0.000 2.192 750 E HA 0.429 4.779 4.350 0.001 0.000 0.196 750 E C 0.882 177.577 176.600 0.159 0.000 0.922 750 E CA 0.776 57.270 56.400 0.157 0.000 0.924 750 E CB 0.181 30.049 29.700 0.281 0.000 0.911 750 E HN 1.033 nan 8.360 nan 0.000 0.478 751 A N 0.950 123.850 122.820 0.135 0.000 2.524 751 A HA 0.151 4.471 4.320 0.001 0.000 0.250 751 A C 1.253 178.904 177.584 0.112 0.000 1.078 751 A CA 0.615 52.724 52.037 0.120 0.000 0.761 751 A CB -0.041 18.898 19.000 -0.101 0.000 1.012 751 A HN 0.470 nan 8.150 nan 0.000 0.500 752 T N 0.304 114.940 114.554 0.137 0.000 2.915 752 T HA -0.188 4.163 4.350 0.001 0.000 0.269 752 T C 1.911 176.706 174.700 0.158 0.000 1.071 752 T CA 1.799 63.983 62.100 0.140 0.000 1.132 752 T CB -0.643 68.303 68.868 0.129 0.000 0.878 752 T HN 1.105 nan 8.240 nan 0.000 0.479 753 S N 1.690 117.468 115.700 0.129 0.000 2.355 753 S HA -0.164 4.306 4.470 0.001 0.000 0.222 753 S C 2.127 176.836 174.600 0.181 0.000 1.031 753 S CA 1.294 59.570 58.200 0.127 0.000 0.993 753 S CB -0.773 62.469 63.200 0.070 0.000 0.859 753 S HN 0.700 nan 8.310 nan 0.000 0.453 754 E N 1.385 121.698 120.200 0.189 0.000 2.118 754 E HA -0.177 4.173 4.350 0.001 0.000 0.195 754 E C 2.090 178.986 176.600 0.495 0.000 0.992 754 E CA 1.192 57.803 56.400 0.352 0.000 0.804 754 E CB -0.092 29.780 29.700 0.287 0.000 0.741 754 E HN 0.612 nan 8.360 nan 0.000 0.458 755 K N 0.241 120.876 120.400 0.392 0.000 2.025 755 K HA -0.130 4.190 4.320 0.001 0.000 0.207 755 K C 2.171 179.000 176.600 0.383 0.000 1.049 755 K CA 1.463 58.034 56.287 0.473 0.000 0.933 755 K CB -0.064 32.637 32.500 0.334 0.000 0.714 755 K HN 0.188 nan 8.250 nan 0.000 0.438 756 E N 0.602 120.963 120.200 0.268 0.000 2.110 756 E HA -0.185 4.165 4.350 0.001 0.000 0.193 756 E C 2.056 178.687 176.600 0.053 0.000 0.988 756 E CA 1.013 57.431 56.400 0.031 0.000 0.804 756 E CB -0.102 29.678 29.700 0.134 0.000 0.745 756 E HN 0.312 nan 8.360 nan 0.000 0.458 757 A N 1.301 124.270 122.820 0.248 0.000 1.902 757 A HA -0.189 4.132 4.320 0.001 0.000 0.217 757 A C 2.131 179.956 177.584 0.401 0.000 1.181 757 A CA 1.517 53.753 52.037 0.332 0.000 0.623 757 A CB -0.370 18.811 19.000 0.301 0.000 0.818 757 A HN 0.174 nan 8.150 nan 0.000 0.443 758 M N 0.431 120.200 119.600 0.281 0.000 2.296 758 M HA 0.033 4.514 4.480 0.001 0.000 0.265 758 M C 1.847 178.119 176.300 -0.047 0.000 1.064 758 M CA 1.456 56.736 55.300 -0.033 0.000 1.109 758 M CB -0.832 31.395 32.600 -0.621 0.000 1.396 758 M HN 0.303 nan 8.290 nan 0.000 0.430 759 G N -1.065 107.648 108.800 -0.145 0.000 2.414 759 G HA2 -0.230 3.730 3.960 0.001 0.000 0.215 759 G HA3 -0.230 3.730 3.960 0.001 0.000 0.215 759 G C 1.214 175.892 174.900 -0.370 0.000 1.188 759 G CA 0.641 45.490 45.100 -0.418 0.000 0.783 759 G HN 0.659 nan 8.290 nan 0.000 0.537 760 W N -0.378 120.854 121.300 -0.114 0.000 2.519 760 W HA 0.096 4.756 4.660 0.000 0.000 0.266 760 W C 2.351 178.886 176.519 0.027 0.000 1.253 760 W CA 0.637 57.949 57.345 -0.056 0.000 1.274 760 W CB -0.076 29.354 29.460 -0.049 0.000 1.114 760 W HN 0.365 nan 8.180 nan 0.000 0.596 761 H N -0.549 118.622 119.070 0.169 0.000 2.436 761 H HA -0.033 4.524 4.556 0.001 0.000 0.294 761 H C 1.673 177.026 175.328 0.042 0.000 1.048 761 H CA 1.455 57.580 56.048 0.128 0.000 1.353 761 H CB -0.010 29.886 29.762 0.222 0.000 1.414 761 H HN -0.009 nan 8.280 nan 0.000 0.536 762 L N 0.255 121.416 121.223 -0.103 0.000 2.590 762 L HA 0.402 4.743 4.340 0.001 0.000 0.227 762 L C 0.951 177.742 176.870 -0.132 0.000 1.099 762 L CA 0.618 55.337 54.840 -0.202 0.000 0.872 762 L CB -0.550 41.394 42.059 -0.193 0.000 1.088 762 L HN 0.256 nan 8.230 nan 0.000 0.479 763 A N -0.216 122.557 122.820 -0.078 0.000 2.566 763 A HA 0.391 4.711 4.320 0.001 0.000 0.245 763 A C 1.524 179.092 177.584 -0.027 0.000 1.056 763 A CA 0.975 52.982 52.037 -0.051 0.000 0.757 763 A CB -0.641 18.363 19.000 0.006 0.000 0.979 763 A HN 0.680 nan 8.150 nan 0.000 0.508 764 G N 2.452 111.231 108.800 -0.036 0.000 2.313 764 G HA2 -0.261 3.699 3.960 0.001 0.000 0.215 764 G HA3 -0.261 3.699 3.960 0.001 0.000 0.215 764 G C 0.805 175.672 174.900 -0.056 0.000 1.023 764 G CA 0.360 45.443 45.100 -0.029 0.000 0.626 764 G HN 1.216 nan 8.290 nan 0.000 0.503 765 R N -0.218 120.229 120.500 -0.088 0.000 2.508 765 R HA 0.661 5.001 4.340 0.001 0.000 0.300 765 R C -0.046 176.179 176.300 -0.125 0.000 0.970 765 R CA 0.056 56.094 56.100 -0.104 0.000 1.102 765 R CB 1.174 31.401 30.300 -0.121 0.000 1.246 765 R HN 0.337 nan 8.270 nan 0.000 0.539 766 V N 0.167 120.003 119.914 -0.130 0.000 2.971 766 V HA 0.416 4.536 4.120 0.001 0.000 0.309 766 V C 0.464 176.460 176.094 -0.162 0.000 1.130 766 V CA -0.549 61.656 62.300 -0.159 0.000 0.964 766 V CB 2.015 33.732 31.823 -0.177 0.000 1.029 766 V HN 0.179 nan 8.190 nan 0.000 0.427 767 A N 2.523 125.200 122.820 -0.238 0.000 1.970 767 A HA 0.709 5.029 4.320 0.001 0.000 0.216 767 A C 0.900 178.417 177.584 -0.112 0.000 1.170 767 A CA 1.265 53.139 52.037 -0.273 0.000 0.645 767 A CB -0.002 18.520 19.000 -0.797 0.000 0.816 767 A HN 1.623 nan 8.150 nan 0.000 0.447 768 A N -1.730 120.963 122.820 -0.211 0.000 2.594 768 A HA 0.559 4.880 4.320 0.001 0.000 0.296 768 A C -1.444 175.855 177.584 -0.474 0.000 1.061 768 A CA -0.305 51.594 52.037 -0.229 0.000 0.689 768 A CB 1.106 20.055 19.000 -0.085 0.000 1.280 768 A HN 0.513 nan 8.150 nan 0.000 0.406 769 V N 2.699 122.415 119.914 -0.331 0.000 2.357 769 V HA 0.416 4.536 4.120 0.001 0.000 0.281 769 V C -1.106 174.794 176.094 -0.323 0.000 1.015 769 V CA -0.083 62.040 62.300 -0.295 0.000 0.827 769 V CB 0.730 32.527 31.823 -0.043 0.000 1.018 769 V HN 0.655 nan 8.190 nan 0.000 0.432 770 I N 3.779 124.071 120.570 -0.464 0.000 2.378 770 I HA 0.683 4.854 4.170 0.001 0.000 0.291 770 I C 0.950 176.971 176.117 -0.160 0.000 0.992 770 I CA 0.149 61.243 61.300 -0.344 0.000 1.154 770 I CB 1.796 39.580 38.000 -0.360 0.000 1.315 770 I HN 0.586 nan 8.210 nan 0.000 0.448 771 G N 3.469 112.216 108.800 -0.089 0.000 2.448 771 G HA2 0.685 4.645 3.960 0.001 0.000 0.285 771 G HA3 0.685 4.645 3.960 0.001 0.000 0.285 771 G C -0.378 174.585 174.900 0.104 0.000 1.176 771 G CA -0.143 44.971 45.100 0.023 0.000 0.852 771 G HN 0.635 nan 8.290 nan 0.000 0.530 772 T N -2.752 111.864 114.554 0.104 0.000 2.778 772 T HA 0.534 4.884 4.350 0.001 0.000 0.293 772 T C 0.202 174.874 174.700 -0.047 0.000 1.144 772 T CA 0.123 62.320 62.100 0.162 0.000 1.010 772 T CB 1.800 70.907 68.868 0.398 0.000 1.325 772 T HN 1.301 nan 8.240 nan 0.000 0.515 773 H N -1.137 117.836 119.070 -0.161 0.000 4.457 773 H HA -0.243 4.313 4.556 0.001 0.000 0.106 773 H C 0.984 176.209 175.328 -0.172 0.000 0.617 773 H CA 2.096 57.936 56.048 -0.347 0.000 1.147 773 H CB -1.562 27.607 29.762 -0.988 0.000 0.489 773 H HN 0.923 nan 8.280 nan 0.000 0.708 774 T N -1.859 112.563 114.554 -0.220 0.000 3.129 774 T HA 0.109 4.459 4.350 0.001 0.000 0.251 774 T C 0.876 175.425 174.700 -0.252 0.000 1.117 774 T CA 1.131 63.039 62.100 -0.320 0.000 1.034 774 T CB -0.157 68.621 68.868 -0.151 0.000 0.968 774 T HN 0.598 nan 8.240 nan 0.000 0.526 775 H N -0.841 118.044 119.070 -0.308 0.000 4.581 775 H HA -0.132 4.424 4.556 0.001 0.000 0.115 775 H C 0.111 175.205 175.328 -0.389 0.000 0.667 775 H CA 0.764 56.507 56.048 -0.508 0.000 1.233 775 H CB -2.016 27.157 29.762 -0.981 0.000 0.683 775 H HN 0.453 nan 8.280 nan 0.000 0.567 776 V N 3.920 123.764 119.914 -0.117 0.000 2.427 776 V HA 0.362 4.482 4.120 0.001 0.000 0.286 776 V C -1.737 174.354 176.094 -0.005 0.000 1.034 776 V CA -1.313 60.946 62.300 -0.068 0.000 0.893 776 V CB 1.985 33.759 31.823 -0.083 0.000 0.982 776 V HN 0.026 nan 8.190 nan 0.000 0.452 777 P HA 0.216 nan 4.420 nan 0.000 0.275 777 P C -0.437 176.874 177.300 0.019 0.000 1.228 777 P CA -0.049 63.075 63.100 0.040 0.000 0.786 777 P CB 0.900 32.634 31.700 0.056 0.000 0.927 778 T N -1.664 112.899 114.554 0.015 0.000 2.859 778 T HA 0.579 4.930 4.350 0.001 0.000 0.281 778 T C 0.780 175.487 174.700 0.012 0.000 1.005 778 T CA -0.879 61.228 62.100 0.010 0.000 1.025 778 T CB 1.379 70.250 68.868 0.006 0.000 0.977 778 T HN 0.351 nan 8.240 nan 0.000 0.458 779 A N 1.690 124.522 122.820 0.019 0.000 2.476 779 A HA 0.251 4.572 4.320 0.001 0.000 0.263 779 A C 1.170 178.774 177.584 0.033 0.000 1.342 779 A CA -0.261 51.790 52.037 0.022 0.000 0.926 779 A CB -0.649 18.363 19.000 0.020 0.000 1.019 779 A HN 0.877 nan 8.150 nan 0.000 0.515 780 D N -0.981 119.441 120.400 0.037 0.000 2.388 780 D HA 0.014 4.654 4.640 0.001 0.000 0.221 780 D C -0.004 176.333 176.300 0.062 0.000 1.133 780 D CA 0.033 54.074 54.000 0.067 0.000 0.831 780 D CB -1.032 39.834 40.800 0.110 0.000 0.962 780 D HN 0.085 nan 8.370 nan 0.000 0.502 781 T N 1.629 116.197 114.554 0.024 0.000 2.867 781 T HA 0.060 4.410 4.350 0.001 0.000 0.290 781 T C 0.424 175.151 174.700 0.046 0.000 1.025 781 T CA 0.263 62.371 62.100 0.013 0.000 1.146 781 T CB 0.887 69.764 68.868 0.016 0.000 1.024 781 T HN 0.283 nan 8.240 nan 0.000 0.519 782 R N 1.943 122.477 120.500 0.057 0.000 2.774 782 R HA 0.323 4.664 4.340 0.001 0.000 0.279 782 R C -2.119 174.220 176.300 0.064 0.000 1.022 782 R CA -0.731 55.409 56.100 0.067 0.000 0.855 782 R CB 1.004 31.355 30.300 0.085 0.000 1.279 782 R HN 0.608 nan 8.270 nan 0.000 0.485 783 I N 3.959 124.561 120.570 0.054 0.000 2.354 783 I HA 0.303 4.474 4.170 0.001 0.000 0.286 783 I C 0.328 176.461 176.117 0.026 0.000 1.007 783 I CA -0.754 60.575 61.300 0.048 0.000 1.167 783 I CB 1.425 39.462 38.000 0.061 0.000 1.320 783 I HN 0.317 nan 8.210 nan 0.000 0.458 784 L N 5.827 127.031 121.223 -0.032 0.000 2.426 784 L HA 0.190 4.530 4.340 0.001 0.000 0.271 784 L C 0.840 177.732 176.870 0.037 0.000 1.169 784 L CA -0.383 54.411 54.840 -0.076 0.000 0.836 784 L CB 0.165 42.031 42.059 -0.323 0.000 1.112 784 L HN 0.573 nan 8.230 nan 0.000 0.465 785 K N 1.870 122.344 120.400 0.123 0.000 2.473 785 K HA 0.085 4.405 4.320 0.001 0.000 0.277 785 K C 0.836 177.486 176.600 0.083 0.000 1.052 785 K CA 1.075 57.429 56.287 0.111 0.000 1.114 785 K CB 0.042 32.624 32.500 0.137 0.000 0.869 785 K HN 0.893 nan 8.250 nan 0.000 0.481 786 G N 2.315 111.148 108.800 0.055 0.000 2.260 786 G HA2 -0.103 3.857 3.960 0.001 0.000 0.179 786 G HA3 -0.103 3.857 3.960 0.001 0.000 0.179 786 G C 0.556 175.472 174.900 0.027 0.000 1.002 786 G CA -0.128 44.993 45.100 0.035 0.000 0.677 786 G HN 1.384 nan 8.290 nan 0.000 0.486 787 G N -0.787 108.036 108.800 0.039 0.000 2.171 787 G HA2 0.075 4.036 3.960 0.001 0.000 0.238 787 G HA3 0.075 4.036 3.960 0.001 0.000 0.238 787 G C -0.018 174.912 174.900 0.050 0.000 1.039 787 G CA 0.729 45.861 45.100 0.053 0.000 0.759 787 G HN 1.508 nan 8.290 nan 0.000 0.501 788 T N 0.855 115.424 114.554 0.025 0.000 2.788 788 T HA 0.699 5.050 4.350 0.001 0.000 0.296 788 T C 0.582 175.301 174.700 0.032 0.000 1.009 788 T CA 0.395 62.498 62.100 0.005 0.000 0.949 788 T CB 1.615 70.450 68.868 -0.055 0.000 0.946 788 T HN 1.376 nan 8.240 nan 0.000 0.453 789 A N 3.758 126.629 122.820 0.085 0.000 2.440 789 A HA 0.550 4.870 4.320 0.001 0.000 0.251 789 A C -0.770 176.843 177.584 0.048 0.000 1.089 789 A CA -0.168 51.920 52.037 0.084 0.000 0.779 789 A CB -0.020 19.063 19.000 0.137 0.000 1.022 789 A HN 0.873 nan 8.150 nan 0.000 0.492 790 Y N 0.870 121.114 120.300 -0.094 0.000 2.457 790 Y HA 0.573 5.124 4.550 0.000 0.000 0.343 790 Y C -0.506 175.347 175.900 -0.079 0.000 0.994 790 Y CA -0.481 57.538 58.100 -0.135 0.000 1.031 790 Y CB 1.781 40.103 38.460 -0.230 0.000 1.246 790 Y HN 0.761 nan 8.280 nan 0.000 0.449 791 Q N 3.514 122.680 119.800 -1.057 0.000 2.280 791 Q HA 0.215 4.556 4.340 0.001 0.000 0.259 791 Q C -0.086 175.415 176.000 -0.832 0.000 0.964 791 Q CA -0.036 55.340 55.803 -0.712 0.000 0.844 791 Q CB 1.874 30.456 28.738 -0.260 0.000 1.334 791 Q HN 0.927 nan 8.270 nan 0.000 0.423 792 T N 0.590 114.790 114.554 -0.591 0.000 2.737 792 T HA -0.102 4.249 4.350 0.001 0.000 0.269 792 T C 0.406 175.041 174.700 -0.108 0.000 1.040 792 T CA 1.369 63.335 62.100 -0.223 0.000 1.142 792 T CB 0.034 68.917 68.868 0.025 0.000 0.861 792 T HN 0.528 nan 8.240 nan 0.000 0.456 793 D N -0.683 119.670 120.400 -0.077 0.000 2.861 793 D HA 0.505 5.146 4.640 0.001 0.000 0.216 793 D C 0.504 176.836 176.300 0.054 0.000 1.323 793 D CA -0.009 53.995 54.000 0.007 0.000 0.917 793 D CB 1.914 42.723 40.800 0.015 0.000 1.582 793 D HN 0.109 nan 8.370 nan 0.000 0.576 794 A N 2.307 125.214 122.820 0.144 0.000 2.019 794 A HA 0.386 4.706 4.320 0.001 0.000 0.219 794 A C 1.239 178.916 177.584 0.156 0.000 1.164 794 A CA 1.753 53.912 52.037 0.204 0.000 0.644 794 A CB -0.607 18.639 19.000 0.410 0.000 0.805 794 A HN 1.136 nan 8.150 nan 0.000 0.449 795 G N -2.015 106.873 108.800 0.147 0.000 2.712 795 G HA2 0.173 4.134 3.960 0.001 0.000 0.683 795 G HA3 0.173 4.134 3.960 0.001 0.000 0.683 795 G C -0.265 174.770 174.900 0.225 0.000 1.320 795 G CA -0.277 44.911 45.100 0.147 0.000 0.847 795 G HN 1.567 nan 8.290 nan 0.000 0.553 796 F N -1.473 118.438 119.950 -0.065 0.000 2.629 796 F HA 0.943 5.470 4.527 0.000 0.000 0.386 796 F C 0.324 176.050 175.800 -0.123 0.000 1.135 796 F CA -1.599 56.312 58.000 -0.148 0.000 1.116 796 F CB 0.968 39.723 39.000 -0.409 0.000 1.426 796 F HN 0.640 nan 8.300 nan 0.000 0.501 797 T N 1.258 115.522 114.554 -0.485 0.000 2.991 797 T HA 0.701 5.052 4.350 0.001 0.000 0.347 797 T C -0.116 174.079 174.700 -0.842 0.000 1.122 797 T CA -0.124 61.651 62.100 -0.542 0.000 1.062 797 T CB 0.270 68.973 68.868 -0.274 0.000 1.043 797 T HN 1.193 nan 8.240 nan 0.000 0.491 798 G N 3.494 111.596 108.800 -1.162 0.000 2.500 798 G HA2 0.582 4.542 3.960 0.001 0.000 0.299 798 G HA3 0.582 4.542 3.960 0.001 0.000 0.299 798 G C -3.194 171.408 174.900 -0.497 0.000 1.242 798 G CA -0.908 43.690 45.100 -0.836 0.000 0.859 798 G HN 0.266 nan 8.290 nan 0.000 0.481 799 P HA 0.023 nan 4.420 nan 0.000 0.261 799 P C -0.026 177.341 177.300 0.111 0.000 1.183 799 P CA 0.573 63.668 63.100 -0.009 0.000 0.761 799 P CB 0.876 32.592 31.700 0.026 0.000 0.785 800 H N 2.722 121.781 119.070 -0.018 0.000 2.395 800 H HA -0.040 4.517 4.556 0.001 0.000 0.299 800 H C -0.008 175.322 175.328 0.004 0.000 1.070 800 H CA 1.407 57.456 56.048 0.001 0.000 1.356 800 H CB 0.168 29.903 29.762 -0.046 0.000 1.401 800 H HN 0.320 nan 8.280 nan 0.000 0.524 801 D N 0.819 121.188 120.400 -0.051 0.000 2.485 801 D HA 0.270 4.910 4.640 0.001 0.000 0.229 801 D C -0.342 175.921 176.300 -0.061 0.000 1.101 801 D CA -0.021 53.903 54.000 -0.126 0.000 0.906 801 D CB 0.907 41.654 40.800 -0.089 0.000 1.019 801 D HN 0.419 nan 8.370 nan 0.000 0.516 802 S N 0.186 115.841 115.700 -0.075 0.000 2.661 802 S HA 0.534 5.004 4.470 0.001 0.000 0.268 802 S C -0.923 173.621 174.600 -0.094 0.000 1.162 802 S CA -0.938 57.223 58.200 -0.064 0.000 0.817 802 S CB 1.001 64.167 63.200 -0.057 0.000 1.141 802 S HN 0.199 nan 8.310 nan 0.000 0.477 803 I N 2.048 122.561 120.570 -0.095 0.000 2.337 803 I HA 0.422 4.592 4.170 0.001 0.000 0.285 803 I C 0.586 176.594 176.117 -0.182 0.000 1.041 803 I CA -0.668 60.572 61.300 -0.101 0.000 1.199 803 I CB 0.906 38.892 38.000 -0.024 0.000 1.370 803 I HN 0.855 nan 8.210 nan 0.000 0.470 804 I N 6.282 126.704 120.570 -0.248 0.000 6.450 804 I HA -0.409 3.761 4.170 0.001 0.000 0.126 804 I C 0.994 176.852 176.117 -0.432 0.000 1.777 804 I CA 1.142 62.233 61.300 -0.349 0.000 2.236 804 I CB -0.665 37.127 38.000 -0.348 0.000 3.397 804 I HN 1.036 nan 8.210 nan 0.000 0.226 805 G N 0.081 108.593 108.800 -0.480 0.000 2.254 805 G HA2 -0.267 3.694 3.960 0.001 0.000 0.225 805 G HA3 -0.267 3.694 3.960 0.001 0.000 0.225 805 G C 0.280 174.930 174.900 -0.417 0.000 1.003 805 G CA 0.214 44.809 45.100 -0.841 0.000 0.622 805 G HN 0.684 nan 8.290 nan 0.000 0.507 806 S N 0.898 116.464 115.700 -0.223 0.000 2.632 806 S HA 0.718 5.188 4.470 0.001 0.000 0.271 806 S C 0.783 175.374 174.600 -0.015 0.000 1.260 806 S CA 0.147 58.311 58.200 -0.060 0.000 1.010 806 S CB 1.571 64.662 63.200 -0.182 0.000 0.965 806 S HN 1.604 nan 8.310 nan 0.000 0.534 807 A N 1.350 124.202 122.820 0.054 0.000 2.498 807 A HA 0.257 4.577 4.320 0.001 0.000 0.239 807 A C 1.234 178.850 177.584 0.053 0.000 1.068 807 A CA -0.239 51.836 52.037 0.062 0.000 0.766 807 A CB -0.424 18.635 19.000 0.097 0.000 1.003 807 A HN 0.849 nan 8.150 nan 0.000 0.497 808 I N 0.751 121.343 120.570 0.036 0.000 2.226 808 I HA -0.245 3.926 4.170 0.001 0.000 0.245 808 I C 2.375 178.526 176.117 0.057 0.000 1.100 808 I CA 1.935 63.256 61.300 0.034 0.000 1.374 808 I CB -0.417 37.591 38.000 0.014 0.000 1.057 808 I HN 1.019 nan 8.210 nan 0.000 0.413 809 E N 1.452 121.688 120.200 0.060 0.000 2.021 809 E HA -0.235 4.116 4.350 0.001 0.000 0.200 809 E C 2.240 178.876 176.600 0.061 0.000 1.015 809 E CA 1.871 58.304 56.400 0.056 0.000 0.824 809 E CB -0.417 29.320 29.700 0.060 0.000 0.762 809 E HN 0.454 nan 8.360 nan 0.000 0.454 810 G N 1.072 109.949 108.800 0.128 0.000 2.628 810 G HA2 -0.266 3.694 3.960 0.001 0.000 0.217 810 G HA3 -0.266 3.694 3.960 0.001 0.000 0.217 810 G C -0.801 174.193 174.900 0.156 0.000 1.240 810 G CA 1.518 46.724 45.100 0.178 0.000 0.792 810 G HN 0.357 nan 8.290 nan 0.000 0.593 811 P HA -0.101 nan 4.420 nan 0.000 0.215 811 P C 2.192 179.504 177.300 0.019 0.000 1.157 811 P CA 0.773 63.938 63.100 0.109 0.000 0.874 811 P CB -0.166 31.566 31.700 0.053 0.000 0.790 812 L N -0.846 120.445 121.223 0.113 0.000 2.012 812 L HA -0.262 4.078 4.340 0.001 0.000 0.210 812 L C 2.493 179.388 176.870 0.041 0.000 1.073 812 L CA 1.699 56.637 54.840 0.164 0.000 0.748 812 L CB -0.654 41.456 42.059 0.085 0.000 0.891 812 L HN 0.039 nan 8.230 nan 0.000 0.431 813 Q N -0.510 119.212 119.800 -0.129 0.000 2.124 813 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 813 Q C 2.238 177.981 176.000 -0.427 0.000 0.977 813 Q CA 1.174 56.756 55.803 -0.367 0.000 0.850 813 Q CB -0.277 28.030 28.738 -0.718 0.000 0.901 813 Q HN 0.461 nan 8.270 nan 0.000 0.429 814 R N -0.307 119.988 120.500 -0.341 0.000 2.080 814 R HA -0.124 4.216 4.340 0.001 0.000 0.236 814 R C 2.264 178.482 176.300 -0.137 0.000 1.137 814 R CA 1.219 57.188 56.100 -0.217 0.000 0.943 814 R CB -0.487 29.659 30.300 -0.256 0.000 0.846 814 R HN 0.241 nan 8.270 nan 0.000 0.431 815 F N 0.960 120.895 119.950 -0.025 0.000 2.102 815 F HA -0.162 4.366 4.527 0.001 0.000 0.298 815 F C 2.468 178.254 175.800 -0.024 0.000 1.105 815 F CA 1.077 59.067 58.000 -0.017 0.000 1.239 815 F CB -0.729 38.257 39.000 -0.022 0.000 0.991 815 F HN -0.024 nan 8.300 nan 0.000 0.474 816 L N -0.592 120.721 121.223 0.150 0.000 2.056 816 L HA -0.194 4.147 4.340 0.001 0.000 0.207 816 L C 2.485 179.387 176.870 0.053 0.000 1.078 816 L CA 1.994 56.878 54.840 0.074 0.000 0.749 816 L CB -0.820 41.258 42.059 0.032 0.000 0.901 816 L HN 0.325 nan 8.230 nan 0.000 0.433 817 T N -5.211 109.365 114.554 0.037 0.000 3.037 817 T HA 0.058 4.408 4.350 0.001 0.000 0.252 817 T C 0.840 175.583 174.700 0.071 0.000 1.073 817 T CA 0.394 62.533 62.100 0.066 0.000 1.091 817 T CB 0.267 69.210 68.868 0.124 0.000 0.935 817 T HN 0.409 nan 8.240 nan 0.000 0.488 818 E N 0.042 120.279 120.200 0.062 0.000 3.801 818 E HA -0.172 4.178 4.350 0.001 0.000 0.319 818 E C -0.126 176.508 176.600 0.055 0.000 0.784 818 E CA 0.483 56.915 56.400 0.053 0.000 1.183 818 E CB -1.204 28.529 29.700 0.054 0.000 1.601 818 E HN 0.593 nan 8.360 nan 0.000 0.441 819 R N 1.277 121.835 120.500 0.097 0.000 2.474 819 R HA 0.341 4.681 4.340 0.001 0.000 0.295 819 R C -2.343 174.046 176.300 0.148 0.000 0.980 819 R CA -1.987 54.166 56.100 0.088 0.000 0.934 819 R CB 0.884 31.229 30.300 0.076 0.000 1.101 819 R HN -0.085 nan 8.270 nan 0.000 0.469 820 P HA 0.041 nan 4.420 nan 0.000 0.269 820 P C -1.031 176.235 177.300 -0.057 0.000 1.209 820 P CA 0.189 63.292 63.100 0.006 0.000 0.776 820 P CB 0.756 32.416 31.700 -0.066 0.000 0.876 821 H N -0.604 118.329 119.070 -0.229 0.000 2.928 821 H HA 0.484 5.040 4.556 0.001 0.000 0.371 821 H C 0.034 175.114 175.328 -0.412 0.000 1.186 821 H CA -0.768 55.144 56.048 -0.227 0.000 1.134 821 H CB 1.590 31.266 29.762 -0.143 0.000 1.824 821 H HN 0.292 nan 8.280 nan 0.000 0.554 822 R N 1.944 122.349 120.500 -0.158 0.000 2.357 822 R HA 0.366 4.706 4.340 0.001 0.000 0.296 822 R C -1.226 175.040 176.300 -0.055 0.000 1.052 822 R CA -0.422 55.564 56.100 -0.190 0.000 0.988 822 R CB 0.403 30.670 30.300 -0.055 0.000 1.025 822 R HN 0.798 nan 8.270 nan 0.000 0.469 823 Y N 0.019 120.381 120.300 0.104 0.000 2.544 823 Y HA 0.729 5.280 4.550 0.001 0.000 0.342 823 Y C -0.330 175.653 175.900 0.137 0.000 1.062 823 Y CA -1.460 56.705 58.100 0.109 0.000 1.023 823 Y CB 1.724 40.241 38.460 0.096 0.000 1.308 823 Y HN 0.672 nan 8.280 nan 0.000 0.457 824 G N 0.651 109.651 108.800 0.333 0.000 3.176 824 G HA2 0.519 4.479 3.960 0.001 0.000 0.272 824 G HA3 0.519 4.479 3.960 0.001 0.000 0.272 824 G C -1.416 173.607 174.900 0.205 0.000 1.349 824 G CA -1.167 44.087 45.100 0.257 0.000 0.953 824 G HN 0.560 nan 8.290 nan 0.000 0.559 825 V N 1.438 121.470 119.914 0.196 0.000 2.529 825 V HA 0.418 4.538 4.120 0.001 0.000 0.292 825 V C 1.255 177.443 176.094 0.157 0.000 1.028 825 V CA -0.055 62.384 62.300 0.230 0.000 1.074 825 V CB 0.397 32.337 31.823 0.194 0.000 0.958 825 V HN 0.984 nan 8.190 nan 0.000 0.481 826 A N 5.223 128.120 122.820 0.129 0.000 2.492 826 A HA 0.407 4.727 4.320 0.001 0.000 0.236 826 A C 0.302 177.930 177.584 0.072 0.000 1.078 826 A CA -0.226 51.857 52.037 0.077 0.000 0.773 826 A CB 0.093 19.117 19.000 0.039 0.000 1.023 826 A HN 0.990 nan 8.150 nan 0.000 0.504 827 E N -0.047 120.186 120.200 0.054 0.000 2.249 827 E HA 0.785 5.135 4.350 0.001 0.000 0.263 827 E C 0.382 177.002 176.600 0.034 0.000 0.950 827 E CA -0.230 56.197 56.400 0.045 0.000 0.827 827 E CB 0.731 30.457 29.700 0.043 0.000 1.220 827 E HN 1.924 nan 8.360 nan 0.000 0.411 828 G N 0.102 108.919 108.800 0.029 0.000 2.447 828 G HA2 -0.167 3.793 3.960 0.001 0.000 0.220 828 G HA3 -0.167 3.793 3.960 0.001 0.000 0.220 828 G C -0.832 174.082 174.900 0.023 0.000 1.261 828 G CA -0.658 44.457 45.100 0.025 0.000 1.000 828 G HN 0.613 nan 8.290 nan 0.000 0.515 829 R N 0.242 120.758 120.500 0.027 0.000 2.538 829 R HA 0.382 4.722 4.340 0.001 0.000 0.273 829 R C 0.799 177.109 176.300 0.018 0.000 0.967 829 R CA 1.039 57.149 56.100 0.018 0.000 1.101 829 R CB 0.021 30.343 30.300 0.036 0.000 0.908 829 R HN 1.263 nan 8.270 nan 0.000 0.411 830 A N 3.110 125.913 122.820 -0.028 0.000 2.337 830 A HA 0.428 4.748 4.320 0.001 0.000 0.331 830 A C -0.760 176.751 177.584 -0.121 0.000 1.137 830 A CA -0.746 51.254 52.037 -0.062 0.000 0.807 830 A CB 1.149 20.112 19.000 -0.062 0.000 1.250 830 A HN 0.804 nan 8.150 nan 0.000 0.468 831 E N 0.693 120.801 120.200 -0.154 0.000 2.288 831 E HA 0.700 5.050 4.350 0.001 0.000 0.268 831 E C -1.670 174.841 176.600 -0.149 0.000 0.885 831 E CA -0.752 55.544 56.400 -0.174 0.000 0.767 831 E CB 1.925 31.550 29.700 -0.125 0.000 1.220 831 E HN 0.582 nan 8.360 nan 0.000 0.427 832 L N 2.728 123.917 121.223 -0.056 0.000 2.381 832 L HA 0.549 4.890 4.340 0.001 0.000 0.274 832 L C -1.588 175.313 176.870 0.052 0.000 0.988 832 L CA -0.566 54.260 54.840 -0.023 0.000 0.824 832 L CB 1.493 43.567 42.059 0.025 0.000 1.263 832 L HN 0.588 nan 8.230 nan 0.000 0.410 833 N N 3.274 121.998 118.700 0.040 0.000 2.272 833 N HA 0.809 5.550 4.740 0.001 0.000 0.305 833 N C -0.633 174.931 175.510 0.090 0.000 1.103 833 N CA -0.335 52.772 53.050 0.096 0.000 0.791 833 N CB 2.407 40.956 38.487 0.103 0.000 1.356 833 N HN 0.833 nan 8.380 nan 0.000 0.486 834 G N -0.587 108.309 108.800 0.160 0.000 2.606 834 G HA2 0.525 4.485 3.960 0.001 0.000 0.300 834 G HA3 0.525 4.485 3.960 0.001 0.000 0.300 834 G C -1.825 173.196 174.900 0.202 0.000 1.360 834 G CA -0.322 44.857 45.100 0.131 0.000 0.783 834 G HN 0.279 nan 8.290 nan 0.000 0.484 835 V N 0.568 120.609 119.914 0.211 0.000 2.482 835 V HA 0.677 4.797 4.120 0.001 0.000 0.295 835 V C 0.360 176.543 176.094 0.149 0.000 1.026 835 V CA -0.545 61.874 62.300 0.199 0.000 0.856 835 V CB 1.105 33.064 31.823 0.226 0.000 1.001 835 V HN 1.332 nan 8.190 nan 0.000 0.424 836 A N 6.585 129.492 122.820 0.145 0.000 2.366 836 A HA 0.866 5.186 4.320 0.001 0.000 0.272 836 A C -0.587 177.028 177.584 0.052 0.000 1.135 836 A CA -0.105 52.024 52.037 0.154 0.000 0.804 836 A CB 0.264 19.432 19.000 0.280 0.000 1.064 836 A HN 0.802 nan 8.150 nan 0.000 0.499 837 L N 1.868 123.092 121.223 0.002 0.000 2.333 837 L HA 0.542 4.882 4.340 0.001 0.000 0.263 837 L C -0.297 176.470 176.870 -0.172 0.000 1.014 837 L CA -0.581 54.140 54.840 -0.199 0.000 0.820 837 L CB 2.120 43.929 42.059 -0.415 0.000 1.352 837 L HN 0.798 nan 8.230 nan 0.000 0.421 838 H N 0.979 119.829 119.070 -0.367 0.000 2.658 838 H HA 0.480 5.036 4.556 0.000 0.000 0.337 838 H C -1.464 173.768 175.328 -0.161 0.000 1.009 838 H CA -0.639 55.278 56.048 -0.219 0.000 1.231 838 H CB 1.772 31.504 29.762 -0.050 0.000 1.508 838 H HN 0.236 nan 8.280 nan 0.000 0.517 839 F N 1.658 121.719 119.950 0.186 0.000 2.458 839 F HA 0.330 4.858 4.527 0.001 0.000 0.336 839 F C 0.200 176.045 175.800 0.074 0.000 1.114 839 F CA -0.900 57.175 58.000 0.124 0.000 0.987 839 F CB 1.928 41.001 39.000 0.122 0.000 1.130 839 F HN 0.495 nan 8.300 nan 0.000 0.458 840 E N 0.784 121.146 120.200 0.270 0.000 2.317 840 E HA 0.481 4.831 4.350 0.001 0.000 0.270 840 E C -0.018 176.646 176.600 0.106 0.000 0.899 840 E CA -0.390 56.097 56.400 0.146 0.000 0.814 840 E CB 1.425 31.191 29.700 0.110 0.000 1.296 840 E HN 0.856 nan 8.360 nan 0.000 0.404 841 G N 2.985 111.829 108.800 0.073 0.000 2.333 841 G HA2 -0.200 3.760 3.960 0.001 0.000 0.296 841 G HA3 -0.200 3.760 3.960 0.001 0.000 0.296 841 G C 0.878 175.791 174.900 0.022 0.000 1.059 841 G CA 0.508 45.632 45.100 0.040 0.000 1.050 841 G HN 1.398 nan 8.290 nan 0.000 0.508 842 G N -1.401 107.402 108.800 0.005 0.000 2.186 842 G HA2 -0.314 3.647 3.960 0.001 0.000 0.266 842 G HA3 -0.314 3.647 3.960 0.001 0.000 0.266 842 G C 0.415 175.276 174.900 -0.065 0.000 0.982 842 G CA 1.558 46.622 45.100 -0.059 0.000 0.670 842 G HN 1.069 nan 8.290 nan 0.000 0.533 843 K N -0.412 120.004 120.400 0.026 0.000 2.350 843 K HA 0.763 5.083 4.320 0.001 0.000 0.241 843 K C -0.084 176.666 176.600 0.249 0.000 0.994 843 K CA -0.321 56.011 56.287 0.075 0.000 0.839 843 K CB 2.079 34.621 32.500 0.070 0.000 1.244 843 K HN 0.432 nan 8.250 nan 0.000 0.443 844 A N 0.640 123.637 122.820 0.294 0.000 2.290 844 A HA 0.306 4.626 4.320 0.001 0.000 0.310 844 A C 0.647 178.368 177.584 0.229 0.000 1.202 844 A CA -0.373 51.921 52.037 0.428 0.000 0.837 844 A CB 0.236 19.487 19.000 0.418 0.000 1.139 844 A HN 0.830 nan 8.150 nan 0.000 0.509 845 T N -1.277 113.403 114.554 0.209 0.000 3.010 845 T HA 0.579 4.929 4.350 0.001 0.000 0.257 845 T C 0.337 175.107 174.700 0.116 0.000 1.020 845 T CA 0.653 62.843 62.100 0.150 0.000 0.938 845 T CB 0.046 69.006 68.868 0.153 0.000 1.049 845 T HN 1.781 nan 8.240 nan 0.000 0.522 846 A N 0.254 123.127 122.820 0.089 0.000 2.566 846 A HA 0.866 5.186 4.320 0.001 0.000 0.297 846 A C -1.264 176.275 177.584 -0.075 0.000 1.059 846 A CA -0.526 51.495 52.037 -0.026 0.000 0.691 846 A CB 1.217 20.123 19.000 -0.157 0.000 1.282 846 A HN 1.130 nan 8.150 nan 0.000 0.401 847 A N 1.954 124.739 122.820 -0.057 0.000 2.491 847 A HA 0.789 5.109 4.320 0.001 0.000 0.293 847 A C -0.969 176.607 177.584 -0.013 0.000 1.047 847 A CA 0.161 52.181 52.037 -0.029 0.000 0.735 847 A CB 1.038 20.051 19.000 0.021 0.000 1.281 847 A HN 1.524 nan 8.150 nan 0.000 0.398 848 E N 1.977 122.179 120.200 0.004 0.000 2.392 848 E HA 0.574 4.925 4.350 0.001 0.000 0.279 848 E C -0.977 175.667 176.600 0.074 0.000 0.964 848 E CA -1.094 55.324 56.400 0.029 0.000 0.777 848 E CB 1.392 31.101 29.700 0.015 0.000 1.249 848 E HN 0.605 nan 8.360 nan 0.000 0.449 849 R N 0.873 121.415 120.500 0.070 0.000 2.641 849 R HA 0.259 4.600 4.340 0.001 0.000 0.269 849 R C -0.997 175.385 176.300 0.137 0.000 1.074 849 R CA -0.312 55.847 56.100 0.098 0.000 1.133 849 R CB 0.470 30.804 30.300 0.056 0.000 1.029 849 R HN 0.564 nan 8.270 nan 0.000 0.488 850 Y N 1.215 121.549 120.300 0.057 0.000 2.391 850 Y HA 0.415 4.965 4.550 0.001 0.000 0.341 850 Y C -0.862 175.069 175.900 0.052 0.000 0.965 850 Y CA -0.892 57.249 58.100 0.068 0.000 1.067 850 Y CB 1.469 39.979 38.460 0.084 0.000 1.199 850 Y HN 0.474 nan 8.280 nan 0.000 0.450 851 R N 6.473 126.671 120.500 -0.505 0.000 2.548 851 R HA 0.452 4.792 4.340 0.001 0.000 0.280 851 R C -2.533 173.584 176.300 -0.305 0.000 1.061 851 R CA -0.698 55.255 56.100 -0.244 0.000 0.915 851 R CB 1.358 31.572 30.300 -0.142 0.000 1.210 851 R HN 0.714 nan 8.270 nan 0.000 0.442 852 F N 6.226 125.997 119.950 -0.299 0.000 2.539 852 F HA 0.521 5.048 4.527 0.000 0.000 0.318 852 F C -1.255 174.373 175.800 -0.287 0.000 1.135 852 F CA -0.885 56.921 58.000 -0.323 0.000 0.915 852 F CB 1.199 39.924 39.000 -0.458 0.000 1.176 852 F HN 0.278 nan 8.300 nan 0.000 0.440 853 I N 6.229 126.167 120.570 -1.053 0.000 2.330 853 I HA 0.176 4.346 4.170 0.001 0.000 0.286 853 I C -0.001 175.434 176.117 -1.136 0.000 1.025 853 I CA -0.494 60.279 61.300 -0.879 0.000 1.197 853 I CB 1.103 38.683 38.000 -0.701 0.000 1.358 853 I HN 0.684 nan 8.210 nan 0.000 0.467 854 E N 5.718 125.456 120.200 -0.770 0.000 2.398 854 E HA 0.098 4.448 4.350 0.001 0.000 0.263 854 E C -0.650 175.798 176.600 -0.254 0.000 1.046 854 E CA -0.538 55.637 56.400 -0.376 0.000 0.908 854 E CB 1.088 30.844 29.700 0.094 0.000 0.963 854 E HN 0.400 nan 8.360 nan 0.000 0.431 855 D N 0.000 120.317 120.400 -0.138 0.000 6.856 855 D HA 0.000 4.640 4.640 0.001 0.000 0.175 855 D CA 0.000 53.946 54.000 -0.091 0.000 0.868 855 D CB 0.000 40.776 40.800 -0.040 0.000 0.688 855 D HN 0.000 nan 8.370 nan 0.000 0.683