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 1pkg_1_A DATA FIRST_RESID 567 DATA SEQUENCE NXVXIDPTQL PYDHKWEFPR NRLSFGKTLG AGAFGKVVEA TAYGLIKSDA DATA SEQUENCE AMTVAVKMLK PSAHLTEREA LMSELKVLSY LGNHMNIVNL LGACTIGGPT DATA SEQUENCE LVITEYCCYG DLLNFLRRKR DSFICSKXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXALDL DATA SEQUENCE EDLLSFSYQV AKGMAFLASK NCIHRDLAAR NILLTHGRIT KICDFGLARD DATA SEQUENCE IKNDSNYVVK GNARLPVKWM APESIFNCVY TFESDVWSYG IFLWELFSLG DATA SEQUENCE SSPYPGMPVD SKFYKMIKEG FRMLSPEHAP AEMYDIMKTC WDADPLKRPT DATA SEQUENCE FKQIVQLIEK Q 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 567 N HA 0.000 nan 4.740 nan 0.000 0.220 567 N C 0.000 175.512 175.510 0.003 0.000 1.280 567 N CA 0.000 53.052 53.050 0.003 0.000 0.885 567 N CB 0.000 38.489 38.487 0.004 0.000 1.341 572 D N 8.623 128.966 120.400 -0.095 0.000 2.325 572 D HA 0.279 4.921 4.640 0.004 0.000 0.251 572 D C -1.780 174.403 176.300 -0.196 0.000 1.196 572 D CA -2.010 51.895 54.000 -0.158 0.000 0.866 572 D CB 1.841 42.557 40.800 -0.140 0.000 1.101 572 D HN 0.142 nan 8.370 nan 0.000 0.476 573 P HA -0.097 nan 4.420 nan 0.000 0.218 573 P C 1.091 178.238 177.300 -0.254 0.000 1.149 573 P CA 1.355 64.273 63.100 -0.303 0.000 0.817 573 P CB 0.065 31.385 31.700 -0.633 0.000 0.785 574 T N -4.631 109.724 114.554 -0.333 0.000 3.148 574 T HA 0.040 4.392 4.350 0.004 0.000 0.253 574 T C 1.430 176.044 174.700 -0.143 0.000 1.134 574 T CA 0.446 62.418 62.100 -0.214 0.000 1.051 574 T CB -0.441 68.281 68.868 -0.242 0.000 0.959 574 T HN -0.032 nan 8.240 nan 0.000 0.525 575 Q N 0.178 119.901 119.800 -0.128 0.000 2.319 575 Q HA 0.415 4.758 4.340 0.004 0.000 0.209 575 Q C 0.494 176.464 176.000 -0.050 0.000 0.884 575 Q CA -0.048 55.704 55.803 -0.085 0.000 0.938 575 Q CB 0.308 28.997 28.738 -0.082 0.000 1.098 575 Q HN 0.543 nan 8.270 nan 0.000 0.517 576 L N 3.424 124.620 121.223 -0.045 0.000 2.416 576 L HA 0.046 4.388 4.340 0.004 0.000 0.272 576 L C -0.874 176.008 176.870 0.019 0.000 1.161 576 L CA -1.045 53.786 54.840 -0.014 0.000 0.845 576 L CB 0.369 42.421 42.059 -0.012 0.000 1.119 576 L HN -0.027 nan 8.230 nan 0.000 0.464 577 P HA -0.254 nan 4.420 nan 0.000 0.219 577 P C -0.359 177.017 177.300 0.128 0.000 1.151 577 P CA 1.468 64.599 63.100 0.051 0.000 0.850 577 P CB 0.036 31.759 31.700 0.038 0.000 0.784 578 Y N -2.963 117.303 120.300 -0.058 0.000 2.454 578 Y HA -0.022 4.529 4.550 0.002 0.000 0.347 578 Y C -1.812 174.030 175.900 -0.095 0.000 1.420 578 Y CA -0.909 57.145 58.100 -0.076 0.000 1.855 578 Y CB -0.716 37.667 38.460 -0.128 0.000 1.286 578 Y HN -0.257 nan 8.280 nan 0.000 0.542 579 D N 4.731 124.738 120.400 -0.654 0.000 2.317 579 D HA 0.266 4.908 4.640 0.004 0.000 0.234 579 D C 0.463 176.250 176.300 -0.855 0.000 1.112 579 D CA 0.008 53.682 54.000 -0.542 0.000 0.840 579 D CB 0.668 41.409 40.800 -0.098 0.000 1.078 579 D HN 0.767 nan 8.370 nan 0.000 0.486 580 H N 1.850 120.622 119.070 -0.496 0.000 2.563 580 H HA -0.047 4.510 4.556 0.002 0.000 0.272 580 H C 1.761 176.997 175.328 -0.153 0.000 1.005 580 H CA 0.619 56.505 56.048 -0.271 0.000 1.171 580 H CB 0.578 30.290 29.762 -0.082 0.000 1.351 580 H HN 0.425 nan 8.280 nan 0.000 0.602 581 K N 0.064 120.368 120.400 -0.161 0.000 2.283 581 K HA -0.157 4.165 4.320 0.004 0.000 0.202 581 K C 0.800 177.192 176.600 -0.347 0.000 1.048 581 K CA 1.202 57.322 56.287 -0.280 0.000 0.948 581 K CB -0.173 32.073 32.500 -0.424 0.000 0.742 581 K HN 0.373 nan 8.250 nan 0.000 0.458 582 W N 1.937 123.238 121.300 0.002 0.000 2.770 582 W HA 0.132 4.794 4.660 0.003 0.000 0.256 582 W C 0.276 176.909 176.519 0.191 0.000 1.291 582 W CA -0.554 56.849 57.345 0.096 0.000 1.396 582 W CB 0.027 29.565 29.460 0.129 0.000 1.114 582 W HN 0.049 nan 8.180 nan 0.000 0.637 583 E N 1.149 121.572 120.200 0.370 0.000 2.480 583 E HA 0.010 4.362 4.350 0.004 0.000 0.258 583 E C -1.190 175.606 176.600 0.327 0.000 0.984 583 E CA 0.309 56.923 56.400 0.355 0.000 0.930 583 E CB -0.166 29.702 29.700 0.280 0.000 0.936 583 E HN 0.043 nan 8.360 nan 0.000 0.466 584 F N 6.696 126.744 119.950 0.162 0.000 2.539 584 F HA 0.463 4.993 4.527 0.004 0.000 0.318 584 F C -2.262 173.594 175.800 0.092 0.000 1.135 584 F CA -2.656 55.411 58.000 0.112 0.000 0.915 584 F CB 1.774 40.847 39.000 0.121 0.000 1.176 584 F HN 0.356 nan 8.300 nan 0.000 0.440 585 P HA 0.075 nan 4.420 nan 0.000 0.271 585 P C 0.040 177.194 177.300 -0.244 0.000 1.226 585 P CA -0.076 62.829 63.100 -0.326 0.000 0.765 585 P CB 0.894 32.370 31.700 -0.374 0.000 0.835 586 R N 4.298 124.769 120.500 -0.050 0.000 2.115 586 R HA -0.141 4.201 4.340 0.004 0.000 0.230 586 R C 1.275 177.555 176.300 -0.034 0.000 1.111 586 R CA 1.836 57.948 56.100 0.020 0.000 0.976 586 R CB -1.006 29.309 30.300 0.024 0.000 0.870 586 R HN 0.501 nan 8.270 nan 0.000 0.445 587 N N 0.197 118.855 118.700 -0.069 0.000 2.635 587 N HA -0.129 4.613 4.740 0.004 0.000 0.191 587 N C 1.203 176.686 175.510 -0.043 0.000 1.155 587 N CA 0.255 53.265 53.050 -0.067 0.000 0.927 587 N CB -0.023 38.425 38.487 -0.064 0.000 0.976 587 N HN 0.281 nan 8.380 nan 0.000 0.448 588 R N -0.079 120.393 120.500 -0.045 0.000 2.334 588 R HA 0.282 4.624 4.340 0.004 0.000 0.216 588 R C 0.051 176.503 176.300 0.254 0.000 0.905 588 R CA -0.052 56.087 56.100 0.066 0.000 1.064 588 R CB 0.355 30.590 30.300 -0.109 0.000 1.046 588 R HN 0.273 nan 8.270 nan 0.000 0.508 589 L N 0.638 121.974 121.223 0.188 0.000 2.352 589 L HA 0.367 4.709 4.340 0.004 0.000 0.269 589 L C 0.185 177.046 176.870 -0.015 0.000 1.034 589 L CA -0.629 54.310 54.840 0.165 0.000 0.806 589 L CB 1.796 43.960 42.059 0.176 0.000 1.244 589 L HN -0.018 nan 8.230 nan 0.000 0.447 590 S N 0.148 115.853 115.700 0.007 0.000 2.541 590 S HA 0.594 5.067 4.470 0.004 0.000 0.271 590 S C -1.093 173.603 174.600 0.161 0.000 1.133 590 S CA -0.787 57.383 58.200 -0.050 0.000 0.876 590 S CB 1.225 64.428 63.200 0.005 0.000 1.105 590 S HN 0.367 nan 8.310 nan 0.000 0.470 591 F N 1.545 121.504 119.950 0.015 0.000 2.420 591 F HA 0.617 5.146 4.527 0.003 0.000 0.342 591 F C 1.352 177.147 175.800 -0.007 0.000 1.113 591 F CA -0.793 57.210 58.000 0.005 0.000 1.059 591 F CB 1.952 40.959 39.000 0.012 0.000 1.128 591 F HN 0.986 nan 8.300 nan 0.000 0.475 592 G N 2.689 111.585 108.800 0.160 0.000 2.882 592 G HA2 0.306 4.269 3.960 0.004 0.000 0.164 592 G HA3 0.306 4.269 3.960 0.004 0.000 0.164 592 G C -0.916 174.004 174.900 0.033 0.000 1.429 592 G CA -0.820 44.317 45.100 0.061 0.000 1.059 592 G HN 0.599 nan 8.290 nan 0.000 0.581 593 K N -0.180 120.224 120.400 0.007 0.000 2.295 593 K HA 0.418 4.740 4.320 0.004 0.000 0.270 593 K C -0.236 176.351 176.600 -0.022 0.000 1.011 593 K CA -0.198 56.091 56.287 0.002 0.000 0.953 593 K CB 0.552 33.059 32.500 0.012 0.000 0.956 593 K HN 0.146 nan 8.250 nan 0.000 0.477 594 T N 3.058 117.594 114.554 -0.029 0.000 2.905 594 T HA -0.005 4.347 4.350 0.004 0.000 0.299 594 T C 0.988 175.680 174.700 -0.015 0.000 1.024 594 T CA 0.035 62.108 62.100 -0.045 0.000 1.151 594 T CB 0.068 68.914 68.868 -0.035 0.000 0.987 594 T HN 0.521 nan 8.240 nan 0.000 0.535 595 L N 2.577 123.791 121.223 -0.015 0.000 2.298 595 L HA 0.358 4.700 4.340 0.004 0.000 0.209 595 L C 1.411 178.286 176.870 0.009 0.000 1.084 595 L CA 0.282 55.134 54.840 0.020 0.000 0.816 595 L CB -0.040 42.046 42.059 0.045 0.000 0.967 595 L HN 0.826 nan 8.230 nan 0.000 0.460 596 G N -1.051 107.744 108.800 -0.009 0.000 2.342 596 G HA2 0.606 4.569 3.960 0.004 0.000 0.297 596 G HA3 0.606 4.569 3.960 0.004 0.000 0.297 596 G C -2.172 172.716 174.900 -0.020 0.000 1.313 596 G CA 0.076 45.170 45.100 -0.009 0.000 0.830 596 G HN 0.051 nan 8.290 nan 0.000 0.506 597 A N -1.009 121.800 122.820 -0.019 0.000 2.491 597 A HA 0.880 5.203 4.320 0.004 0.000 0.293 597 A C 0.255 177.822 177.584 -0.029 0.000 1.047 597 A CA 0.630 52.653 52.037 -0.024 0.000 0.735 597 A CB 1.203 20.186 19.000 -0.029 0.000 1.281 597 A HN 2.105 nan 8.150 nan 0.000 0.398 598 G N 0.205 108.989 108.800 -0.026 0.000 2.849 598 G HA2 0.588 4.551 3.960 0.004 0.000 0.174 598 G HA3 0.588 4.551 3.960 0.004 0.000 0.174 598 G C 1.072 175.908 174.900 -0.108 0.000 1.370 598 G CA 0.425 45.495 45.100 -0.049 0.000 1.040 598 G HN 1.581 nan 8.290 nan 0.000 0.582 599 A N -1.457 121.235 122.820 -0.214 0.000 2.021 599 A HA 0.350 4.672 4.320 0.004 0.000 0.216 599 A C 1.891 179.155 177.584 -0.534 0.000 1.163 599 A CA 0.990 52.767 52.037 -0.434 0.000 0.676 599 A CB -0.259 18.340 19.000 -0.667 0.000 0.818 599 A HN 0.358 nan 8.150 nan 0.000 0.453 600 F N -0.220 119.709 119.950 -0.035 0.000 2.289 600 F HA 0.381 4.911 4.527 0.004 0.000 0.280 600 F C 1.700 177.478 175.800 -0.036 0.000 1.045 600 F CA 0.579 58.559 58.000 -0.033 0.000 1.236 600 F CB -0.762 38.214 39.000 -0.041 0.000 1.116 600 F HN 0.228 nan 8.300 nan 0.000 0.550 601 G N -0.500 108.382 108.800 0.136 0.000 2.685 601 G HA2 0.467 4.429 3.960 0.004 0.000 0.298 601 G HA3 0.467 4.429 3.960 0.004 0.000 0.298 601 G C -1.511 173.397 174.900 0.014 0.000 1.277 601 G CA -0.604 44.533 45.100 0.063 0.000 0.986 601 G HN -0.131 nan 8.290 nan 0.000 0.487 602 K N 0.200 120.596 120.400 -0.008 0.000 2.244 602 K HA 0.565 4.887 4.320 0.004 0.000 0.260 602 K C -1.134 175.431 176.600 -0.058 0.000 0.951 602 K CA -0.405 55.861 56.287 -0.034 0.000 0.826 602 K CB 1.870 34.345 32.500 -0.042 0.000 1.108 602 K HN 0.197 nan 8.250 nan 0.000 0.433 603 V N 4.048 123.925 119.914 -0.062 0.000 2.483 603 V HA 0.451 4.573 4.120 0.004 0.000 0.295 603 V C -0.343 175.676 176.094 -0.125 0.000 1.035 603 V CA -0.860 61.391 62.300 -0.082 0.000 0.896 603 V CB 1.755 33.556 31.823 -0.037 0.000 0.986 603 V HN 0.509 nan 8.190 nan 0.000 0.447 604 V N 3.259 123.043 119.914 -0.217 0.000 2.789 604 V HA 0.402 4.524 4.120 0.004 0.000 0.311 604 V C -0.026 175.936 176.094 -0.219 0.000 1.073 604 V CA -0.655 61.467 62.300 -0.295 0.000 0.921 604 V CB 2.191 33.637 31.823 -0.628 0.000 1.009 604 V HN 0.994 nan 8.190 nan 0.000 0.426 605 E N 2.219 122.344 120.200 -0.125 0.000 2.390 605 E HA 0.612 4.964 4.350 0.004 0.000 0.261 605 E C -0.394 176.164 176.600 -0.071 0.000 1.076 605 E CA 0.232 56.570 56.400 -0.103 0.000 0.905 605 E CB 1.283 30.907 29.700 -0.128 0.000 0.984 605 E HN 0.901 nan 8.360 nan 0.000 0.427 606 A N 2.325 125.111 122.820 -0.057 0.000 2.601 606 A HA 0.480 4.803 4.320 0.004 0.000 0.291 606 A C -1.138 176.458 177.584 0.020 0.000 1.075 606 A CA -0.716 51.377 52.037 0.094 0.000 0.671 606 A CB 1.996 21.167 19.000 0.285 0.000 1.277 606 A HN 0.501 nan 8.150 nan 0.000 0.417 607 T N 1.381 115.981 114.554 0.076 0.000 2.797 607 T HA 0.649 5.001 4.350 0.004 0.000 0.279 607 T C -0.129 174.643 174.700 0.120 0.000 0.991 607 T CA 0.334 62.472 62.100 0.064 0.000 0.979 607 T CB 1.406 70.311 68.868 0.062 0.000 0.943 607 T HN 1.476 nan 8.240 nan 0.000 0.444 608 A N 3.526 126.399 122.820 0.088 0.000 2.277 608 A HA 0.508 4.830 4.320 0.004 0.000 0.318 608 A C -0.834 176.875 177.584 0.208 0.000 1.339 608 A CA -0.607 51.492 52.037 0.104 0.000 0.875 608 A CB -0.028 18.834 19.000 -0.231 0.000 1.158 608 A HN 0.919 nan 8.150 nan 0.000 0.514 609 Y N 2.545 122.993 120.300 0.247 0.000 2.436 609 Y HA 0.412 4.964 4.550 0.004 0.000 0.343 609 Y C 1.187 177.244 175.900 0.261 0.000 1.008 609 Y CA 0.992 59.202 58.100 0.183 0.000 1.241 609 Y CB 0.570 39.096 38.460 0.110 0.000 1.153 609 Y HN 1.308 nan 8.280 nan 0.000 0.521 610 G N 5.301 113.838 108.800 -0.439 0.000 2.171 610 G HA2 -0.331 3.631 3.960 0.004 0.000 0.238 610 G HA3 -0.331 3.631 3.960 0.004 0.000 0.238 610 G C 0.370 175.304 174.900 0.056 0.000 1.039 610 G CA 0.386 45.294 45.100 -0.320 0.000 0.759 610 G HN 0.840 nan 8.290 nan 0.000 0.501 611 L N -1.158 120.066 121.223 0.002 0.000 2.270 611 L HA 0.355 4.697 4.340 0.004 0.000 0.210 611 L C 2.111 178.944 176.870 -0.060 0.000 1.104 611 L CA 1.512 56.284 54.840 -0.114 0.000 0.804 611 L CB -0.110 41.642 42.059 -0.512 0.000 0.937 611 L HN 0.340 nan 8.230 nan 0.000 0.450 612 I N -2.085 118.452 120.570 -0.056 0.000 3.674 612 I HA 0.166 4.338 4.170 0.004 0.000 0.248 612 I C 0.553 176.646 176.117 -0.039 0.000 1.134 612 I CA -0.028 61.250 61.300 -0.037 0.000 1.519 612 I CB -0.799 37.180 38.000 -0.034 0.000 1.598 612 I HN -0.093 nan 8.210 nan 0.000 0.442 613 K N 2.685 123.055 120.400 -0.050 0.000 2.368 613 K HA 0.126 4.448 4.320 0.004 0.000 0.282 613 K C 1.348 177.891 176.600 -0.095 0.000 1.035 613 K CA 0.145 56.399 56.287 -0.056 0.000 0.973 613 K CB 0.980 33.453 32.500 -0.045 0.000 0.957 613 K HN 0.233 nan 8.250 nan 0.000 0.474 614 S N 1.290 116.942 115.700 -0.081 0.000 2.444 614 S HA -0.209 4.263 4.470 0.004 0.000 0.244 614 S C 0.627 175.092 174.600 -0.225 0.000 1.025 614 S CA 1.618 59.753 58.200 -0.108 0.000 0.995 614 S CB -0.316 62.850 63.200 -0.056 0.000 0.781 614 S HN 0.686 nan 8.310 nan 0.000 0.496 615 D N 0.211 120.489 120.400 -0.204 0.000 3.010 615 D HA 0.648 5.290 4.640 0.004 0.000 0.347 615 D C 0.778 176.960 176.300 -0.196 0.000 1.340 615 D CA 0.031 53.874 54.000 -0.261 0.000 0.858 615 D CB 0.234 41.036 40.800 0.004 0.000 1.111 615 D HN 0.214 nan 8.370 nan 0.000 0.482 616 A N 1.429 124.073 122.820 -0.293 0.000 1.832 616 A HA 0.292 4.615 4.320 0.004 0.000 0.214 616 A C 1.780 179.384 177.584 0.034 0.000 1.200 616 A CA 1.569 53.548 52.037 -0.097 0.000 0.610 616 A CB -0.985 17.959 19.000 -0.093 0.000 0.842 616 A HN 1.265 nan 8.150 nan 0.000 0.444 617 A N -2.037 120.869 122.820 0.143 0.000 2.560 617 A HA -0.205 4.117 4.320 0.004 0.000 0.299 617 A C 0.424 178.054 177.584 0.077 0.000 1.484 617 A CA 1.172 53.324 52.037 0.191 0.000 0.749 617 A CB -2.156 16.968 19.000 0.207 0.000 1.072 617 A HN 0.709 nan 8.150 nan 0.000 0.426 618 M N 0.413 120.035 119.600 0.037 0.000 2.243 618 M HA 0.236 4.718 4.480 0.004 0.000 0.341 618 M C 0.565 176.858 176.300 -0.011 0.000 1.130 618 M CA 0.710 56.011 55.300 0.002 0.000 1.162 618 M CB 0.609 33.191 32.600 -0.029 0.000 1.497 618 M HN 0.543 nan 8.290 nan 0.000 0.456 619 T N 4.020 118.554 114.554 -0.034 0.000 2.799 619 T HA 0.561 4.913 4.350 0.004 0.000 0.286 619 T C -0.537 174.117 174.700 -0.076 0.000 0.973 619 T CA -0.724 61.306 62.100 -0.116 0.000 1.035 619 T CB 0.744 69.479 68.868 -0.222 0.000 0.932 619 T HN 0.578 nan 8.240 nan 0.000 0.469 620 V N -0.088 119.769 119.914 -0.095 0.000 3.167 620 V HA 1.029 5.152 4.120 0.004 0.000 0.310 620 V C -0.958 175.167 176.094 0.052 0.000 1.207 620 V CA -1.586 60.727 62.300 0.021 0.000 1.059 620 V CB 1.645 33.469 31.823 0.001 0.000 1.079 620 V HN 0.971 nan 8.190 nan 0.000 0.446 621 A N 1.057 123.946 122.820 0.115 0.000 2.303 621 A HA 0.855 5.177 4.320 0.004 0.000 0.320 621 A C -0.689 176.915 177.584 0.033 0.000 1.192 621 A CA -0.645 51.447 52.037 0.091 0.000 0.821 621 A CB 1.312 20.381 19.000 0.116 0.000 1.188 621 A HN 1.323 nan 8.150 nan 0.000 0.492 622 V N 2.873 122.774 119.914 -0.021 0.000 2.459 622 V HA 0.464 4.587 4.120 0.004 0.000 0.295 622 V C 0.153 176.208 176.094 -0.065 0.000 1.029 622 V CA -0.573 61.723 62.300 -0.007 0.000 0.874 622 V CB 1.681 33.556 31.823 0.086 0.000 0.985 622 V HN 0.917 nan 8.190 nan 0.000 0.438 623 K N 6.326 126.718 120.400 -0.012 0.000 2.270 623 K HA 0.857 5.180 4.320 0.004 0.000 0.255 623 K C -0.945 175.658 176.600 0.005 0.000 0.936 623 K CA -0.664 55.611 56.287 -0.020 0.000 0.809 623 K CB 1.664 34.161 32.500 -0.005 0.000 1.131 623 K HN 0.841 nan 8.250 nan 0.000 0.427 624 M N 2.879 122.478 119.600 -0.002 0.000 2.520 624 M HA 0.341 4.823 4.480 0.004 0.000 0.280 624 M C -1.424 174.885 176.300 0.016 0.000 1.232 624 M CA -1.024 54.290 55.300 0.022 0.000 0.892 624 M CB 1.241 33.871 32.600 0.049 0.000 1.728 624 M HN 0.436 nan 8.290 nan 0.000 0.475 625 L N 2.699 123.935 121.223 0.022 0.000 2.529 625 L HA 0.126 4.469 4.340 0.004 0.000 0.287 625 L C 0.511 177.385 176.870 0.005 0.000 1.241 625 L CA 0.408 55.259 54.840 0.017 0.000 0.857 625 L CB 0.278 42.346 42.059 0.014 0.000 1.113 625 L HN 0.705 nan 8.230 nan 0.000 0.504 626 K N 3.818 124.213 120.400 -0.009 0.000 2.185 626 K HA 0.301 4.623 4.320 0.004 0.000 0.271 626 K C -2.157 174.424 176.600 -0.032 0.000 1.013 626 K CA -1.607 54.666 56.287 -0.023 0.000 0.943 626 K CB 0.292 32.768 32.500 -0.040 0.000 0.998 626 K HN 0.371 nan 8.250 nan 0.000 0.468 627 P HA -0.070 nan 4.420 nan 0.000 0.270 627 P C -0.356 176.909 177.300 -0.059 0.000 1.223 627 P CA 0.107 63.191 63.100 -0.026 0.000 0.785 627 P CB 0.537 32.230 31.700 -0.013 0.000 0.923 628 S N -1.593 114.070 115.700 -0.063 0.000 3.581 628 S HA -0.165 4.307 4.470 0.004 0.000 0.354 628 S C 0.631 175.093 174.600 -0.230 0.000 1.059 628 S CA 0.746 58.882 58.200 -0.107 0.000 1.060 628 S CB -1.587 61.561 63.200 -0.086 0.000 0.908 628 S HN 0.916 nan 8.310 nan 0.000 0.475 629 A N 0.901 123.614 122.820 -0.177 0.000 2.332 629 A HA 0.613 4.935 4.320 0.004 0.000 0.258 629 A C 0.456 177.913 177.584 -0.212 0.000 1.087 629 A CA -0.171 51.736 52.037 -0.217 0.000 0.802 629 A CB 0.273 19.227 19.000 -0.076 0.000 1.042 629 A HN 0.552 nan 8.150 nan 0.000 0.489 630 H N 0.059 119.141 119.070 0.021 0.000 2.580 630 H HA 0.260 4.818 4.556 0.003 0.000 0.324 630 H C 1.219 176.564 175.328 0.029 0.000 1.436 630 H CA -0.379 55.682 56.048 0.022 0.000 1.464 630 H CB 0.589 30.363 29.762 0.020 0.000 1.752 630 H HN 0.555 nan 8.280 nan 0.000 0.726 631 L N 0.624 121.960 121.223 0.188 0.000 1.989 631 L HA -0.198 4.144 4.340 0.004 0.000 0.211 631 L C 2.068 178.997 176.870 0.098 0.000 1.071 631 L CA 2.178 57.078 54.840 0.100 0.000 0.749 631 L CB -1.150 40.946 42.059 0.062 0.000 0.890 631 L HN 0.708 nan 8.230 nan 0.000 0.431 632 T N -0.713 113.915 114.554 0.123 0.000 2.597 632 T HA -0.280 4.072 4.350 0.004 0.000 0.267 632 T C 1.663 176.469 174.700 0.177 0.000 1.053 632 T CA 1.883 64.068 62.100 0.141 0.000 1.165 632 T CB -0.617 68.354 68.868 0.172 0.000 0.863 632 T HN 0.374 nan 8.240 nan 0.000 0.427 633 E N 0.751 121.082 120.200 0.218 0.000 2.070 633 E HA -0.125 4.228 4.350 0.004 0.000 0.197 633 E C 2.383 179.054 176.600 0.117 0.000 1.004 633 E CA 1.128 57.666 56.400 0.229 0.000 0.805 633 E CB -0.238 29.545 29.700 0.138 0.000 0.744 633 E HN 0.375 nan 8.360 nan 0.000 0.451 634 R N 0.521 121.067 120.500 0.076 0.000 2.113 634 R HA -0.207 4.136 4.340 0.004 0.000 0.231 634 R C 2.343 178.647 176.300 0.006 0.000 1.129 634 R CA 1.993 58.113 56.100 0.034 0.000 0.915 634 R CB -0.242 30.077 30.300 0.032 0.000 0.837 634 R HN 0.167 nan 8.270 nan 0.000 0.430 635 E N -0.712 119.491 120.200 0.005 0.000 2.130 635 E HA -0.234 4.118 4.350 0.004 0.000 0.196 635 E C 1.802 178.364 176.600 -0.064 0.000 0.998 635 E CA 1.316 57.701 56.400 -0.026 0.000 0.806 635 E CB -0.069 29.621 29.700 -0.016 0.000 0.738 635 E HN 0.474 nan 8.360 nan 0.000 0.459 636 A N 0.479 123.255 122.820 -0.074 0.000 1.969 636 A HA -0.145 4.177 4.320 0.004 0.000 0.218 636 A C 2.078 179.571 177.584 -0.153 0.000 1.169 636 A CA 0.983 52.913 52.037 -0.179 0.000 0.635 636 A CB -0.401 18.410 19.000 -0.315 0.000 0.810 636 A HN 0.302 nan 8.150 nan 0.000 0.445 637 L N -1.354 119.821 121.223 -0.081 0.000 2.109 637 L HA -0.066 4.277 4.340 0.004 0.000 0.207 637 L C 2.258 179.076 176.870 -0.087 0.000 1.086 637 L CA 1.670 56.471 54.840 -0.066 0.000 0.760 637 L CB -0.344 41.699 42.059 -0.025 0.000 0.910 637 L HN 0.240 nan 8.230 nan 0.000 0.437 638 M N -0.683 118.861 119.600 -0.094 0.000 2.175 638 M HA -0.140 4.342 4.480 0.004 0.000 0.264 638 M C 2.633 178.867 176.300 -0.110 0.000 1.063 638 M CA 1.803 57.034 55.300 -0.115 0.000 1.119 638 M CB -1.387 31.147 32.600 -0.110 0.000 1.377 638 M HN 0.603 nan 8.290 nan 0.000 0.415 639 S N 0.973 116.605 115.700 -0.114 0.000 2.382 639 S HA -0.208 4.264 4.470 0.004 0.000 0.228 639 S C 1.657 176.184 174.600 -0.122 0.000 1.027 639 S CA 1.855 59.981 58.200 -0.124 0.000 0.991 639 S CB -0.257 62.852 63.200 -0.152 0.000 0.823 639 S HN 0.677 nan 8.310 nan 0.000 0.469 640 E N 0.243 120.373 120.200 -0.117 0.000 2.230 640 E HA 0.038 4.390 4.350 0.004 0.000 0.192 640 E C 2.048 178.577 176.600 -0.117 0.000 0.987 640 E CA 0.507 56.855 56.400 -0.087 0.000 0.841 640 E CB -0.522 29.157 29.700 -0.035 0.000 0.783 640 E HN 0.457 nan 8.360 nan 0.000 0.481 641 L N 1.571 122.720 121.223 -0.123 0.000 2.012 641 L HA -0.171 4.171 4.340 0.004 0.000 0.210 641 L C 2.100 178.871 176.870 -0.166 0.000 1.073 641 L CA 2.048 56.795 54.840 -0.155 0.000 0.748 641 L CB -0.295 41.686 42.059 -0.130 0.000 0.891 641 L HN -0.016 nan 8.230 nan 0.000 0.431 642 K N -1.493 118.846 120.400 -0.102 0.000 2.097 642 K HA -0.117 4.206 4.320 0.004 0.000 0.206 642 K C 1.910 178.462 176.600 -0.080 0.000 1.049 642 K CA 1.462 57.712 56.287 -0.062 0.000 0.933 642 K CB -0.229 32.242 32.500 -0.048 0.000 0.717 642 K HN 0.231 nan 8.250 nan 0.000 0.442 643 V N 1.589 121.431 119.914 -0.121 0.000 2.244 643 V HA -0.237 3.885 4.120 0.004 0.000 0.244 643 V C 2.204 178.163 176.094 -0.224 0.000 1.042 643 V CA 1.551 63.768 62.300 -0.138 0.000 1.006 643 V CB -0.399 31.309 31.823 -0.191 0.000 0.641 643 V HN 0.287 nan 8.190 nan 0.000 0.446 644 L N 0.076 121.098 121.223 -0.334 0.000 2.021 644 L HA -0.282 4.060 4.340 0.004 0.000 0.215 644 L C 2.774 179.455 176.870 -0.316 0.000 1.074 644 L CA 2.090 56.703 54.840 -0.378 0.000 0.760 644 L CB -0.692 41.177 42.059 -0.317 0.000 0.889 644 L HN 0.441 nan 8.230 nan 0.000 0.433 645 S N -0.956 114.541 115.700 -0.338 0.000 2.359 645 S HA -0.315 4.157 4.470 0.004 0.000 0.223 645 S C 2.003 176.616 174.600 0.023 0.000 1.039 645 S CA 1.937 59.986 58.200 -0.252 0.000 1.042 645 S CB -0.453 62.628 63.200 -0.199 0.000 0.915 645 S HN 0.537 nan 8.310 nan 0.000 0.439 646 Y N 1.586 121.827 120.300 -0.098 0.000 2.200 646 Y HA -0.018 4.534 4.550 0.004 0.000 0.290 646 Y C 1.864 177.740 175.900 -0.041 0.000 1.137 646 Y CA 1.752 59.819 58.100 -0.053 0.000 1.163 646 Y CB -0.240 38.166 38.460 -0.091 0.000 0.988 646 Y HN 0.269 nan 8.280 nan 0.000 0.518 647 L N 0.310 121.335 121.223 -0.331 0.000 2.109 647 L HA 0.146 4.488 4.340 0.004 0.000 0.207 647 L C 1.604 178.435 176.870 -0.066 0.000 1.086 647 L CA 0.461 55.093 54.840 -0.347 0.000 0.760 647 L CB -1.457 40.464 42.059 -0.230 0.000 0.910 647 L HN 0.459 nan 8.230 nan 0.000 0.437 648 G N 0.795 109.570 108.800 -0.041 0.000 2.894 648 G HA2 -0.360 3.602 3.960 0.004 0.000 0.247 648 G HA3 -0.360 3.602 3.960 0.004 0.000 0.247 648 G C -0.191 174.742 174.900 0.055 0.000 1.442 648 G CA -0.088 45.041 45.100 0.047 0.000 0.897 648 G HN 0.467 nan 8.290 nan 0.000 0.550 649 N N 0.786 119.520 118.700 0.056 0.000 2.131 649 N HA 0.191 4.933 4.740 0.004 0.000 0.276 649 N C -0.008 175.491 175.510 -0.019 0.000 1.295 649 N CA 1.573 54.633 53.050 0.015 0.000 0.818 649 N CB 0.030 38.516 38.487 -0.001 0.000 1.049 649 N HN 0.935 nan 8.380 nan 0.000 0.484 650 H N 4.005 122.968 119.070 -0.179 0.000 3.137 650 H HA 0.086 4.644 4.556 0.004 0.000 0.336 650 H C 0.405 175.605 175.328 -0.213 0.000 1.055 650 H CA -0.525 55.314 56.048 -0.348 0.000 1.349 650 H CB 0.804 30.110 29.762 -0.759 0.000 1.939 650 H HN 0.660 nan 8.280 nan 0.000 0.487 651 M N 3.624 122.971 119.600 -0.422 0.000 2.108 651 M HA -0.236 4.246 4.480 0.004 0.000 0.257 651 M C 0.723 177.012 176.300 -0.018 0.000 1.071 651 M CA 2.576 57.766 55.300 -0.184 0.000 1.093 651 M CB -0.119 32.354 32.600 -0.212 0.000 1.345 651 M HN 0.628 nan 8.290 nan 0.000 0.403 652 N N -0.839 117.944 118.700 0.139 0.000 2.412 652 N HA 0.122 4.864 4.740 0.004 0.000 0.184 652 N C -0.308 175.275 175.510 0.121 0.000 1.101 652 N CA -0.033 53.094 53.050 0.130 0.000 0.881 652 N CB 0.318 38.879 38.487 0.123 0.000 0.969 652 N HN 0.200 nan 8.380 nan 0.000 0.459 653 I N 0.594 121.263 120.570 0.164 0.000 2.797 653 I HA 0.145 4.318 4.170 0.004 0.000 0.310 653 I C 0.590 176.775 176.117 0.115 0.000 0.990 653 I CA -0.825 60.577 61.300 0.170 0.000 1.228 653 I CB 1.131 39.242 38.000 0.185 0.000 1.406 653 I HN -0.217 nan 8.210 nan 0.000 0.534 654 V N 4.284 124.286 119.914 0.146 0.000 2.479 654 V HA 0.030 4.152 4.120 0.004 0.000 0.281 654 V C 0.424 176.539 176.094 0.034 0.000 1.031 654 V CA -0.138 62.212 62.300 0.082 0.000 1.038 654 V CB 0.201 32.091 31.823 0.112 0.000 0.981 654 V HN 0.715 nan 8.190 nan 0.000 0.478 655 N N 5.261 123.970 118.700 0.015 0.000 2.427 655 N HA 0.130 4.872 4.740 0.004 0.000 0.269 655 N C -0.549 174.952 175.510 -0.016 0.000 1.235 655 N CA -0.021 53.032 53.050 0.005 0.000 0.934 655 N CB 0.480 38.977 38.487 0.016 0.000 1.121 655 N HN 0.714 nan 8.380 nan 0.000 0.480 656 L N 4.221 125.398 121.223 -0.076 0.000 2.367 656 L HA 0.237 4.579 4.340 0.004 0.000 0.275 656 L C 0.148 177.015 176.870 -0.006 0.000 1.129 656 L CA 0.453 55.199 54.840 -0.157 0.000 0.839 656 L CB 0.482 42.282 42.059 -0.432 0.000 1.133 656 L HN 0.647 nan 8.230 nan 0.000 0.453 657 L N 5.001 126.267 121.223 0.072 0.000 2.920 657 L HA 0.636 4.978 4.340 0.004 0.000 0.257 657 L C 0.701 177.757 176.870 0.311 0.000 1.150 657 L CA 0.170 55.142 54.840 0.220 0.000 0.959 657 L CB 0.127 42.226 42.059 0.066 0.000 1.321 657 L HN 0.824 nan 8.230 nan 0.000 0.555 658 G N 0.010 108.979 108.800 0.281 0.000 2.316 658 G HA2 0.642 4.605 3.960 0.004 0.000 0.296 658 G HA3 0.642 4.605 3.960 0.004 0.000 0.296 658 G C -2.226 172.823 174.900 0.249 0.000 1.399 658 G CA 0.067 45.385 45.100 0.363 0.000 0.833 658 G HN 0.078 nan 8.290 nan 0.000 0.565 659 A N -1.505 121.518 122.820 0.338 0.000 2.587 659 A HA 0.786 5.108 4.320 0.004 0.000 0.293 659 A C -0.791 176.971 177.584 0.296 0.000 1.087 659 A CA -0.269 51.920 52.037 0.254 0.000 0.692 659 A CB 1.192 20.332 19.000 0.233 0.000 1.291 659 A HN 1.870 nan 8.150 nan 0.000 0.407 660 C N 1.170 120.600 119.300 0.217 0.000 2.340 660 C HA 0.678 5.140 4.460 0.004 0.000 0.323 660 C C 1.367 176.430 174.990 0.121 0.000 1.260 660 C CA 0.178 59.312 59.018 0.195 0.000 1.464 660 C CB 0.367 28.211 27.740 0.174 0.000 2.156 660 C HN 0.996 nan 8.230 nan 0.000 0.476 661 T N -1.846 112.783 114.554 0.124 0.000 3.003 661 T HA 0.384 4.736 4.350 0.004 0.000 0.261 661 T C 0.062 174.805 174.700 0.071 0.000 1.003 661 T CA 0.313 62.444 62.100 0.051 0.000 0.917 661 T CB 0.002 68.855 68.868 -0.026 0.000 1.084 661 T HN 0.503 nan 8.240 nan 0.000 0.522 662 I N 1.409 122.030 120.570 0.087 0.000 2.474 662 I HA 0.617 4.789 4.170 0.004 0.000 0.294 662 I C 0.951 177.091 176.117 0.039 0.000 1.005 662 I CA -0.188 61.149 61.300 0.062 0.000 1.113 662 I CB 1.790 39.826 38.000 0.060 0.000 1.289 662 I HN 0.348 nan 8.210 nan 0.000 0.436 663 G N 3.828 112.643 108.800 0.025 0.000 2.272 663 G HA2 0.207 4.170 3.960 0.004 0.000 0.280 663 G HA3 0.207 4.170 3.960 0.004 0.000 0.280 663 G C 0.257 175.165 174.900 0.014 0.000 1.067 663 G CA 0.148 45.256 45.100 0.013 0.000 0.902 663 G HN 1.471 nan 8.290 nan 0.000 0.500 664 G N -1.449 107.363 108.800 0.020 0.000 2.369 664 G HA2 0.519 4.482 3.960 0.004 0.000 0.307 664 G HA3 0.519 4.482 3.960 0.004 0.000 0.307 664 G C -2.734 172.185 174.900 0.032 0.000 1.327 664 G CA -0.059 45.055 45.100 0.023 0.000 0.963 664 G HN 0.623 nan 8.290 nan 0.000 0.590 665 P HA 0.349 nan 4.420 nan 0.000 0.269 665 P C 0.293 177.620 177.300 0.045 0.000 1.217 665 P CA 0.072 63.196 63.100 0.040 0.000 0.783 665 P CB 0.287 32.019 31.700 0.053 0.000 0.898 666 T N 2.697 117.266 114.554 0.025 0.000 2.793 666 T HA 0.140 4.492 4.350 0.004 0.000 0.289 666 T C 0.072 174.800 174.700 0.047 0.000 0.956 666 T CA 0.292 62.400 62.100 0.014 0.000 1.177 666 T CB -0.442 68.408 68.868 -0.031 0.000 0.897 666 T HN 0.095 nan 8.240 nan 0.000 0.533 667 L N 5.183 126.453 121.223 0.079 0.000 2.280 667 L HA 0.415 4.757 4.340 0.004 0.000 0.287 667 L C -0.202 176.725 176.870 0.094 0.000 1.023 667 L CA -0.301 54.610 54.840 0.118 0.000 0.819 667 L CB 1.713 43.886 42.059 0.190 0.000 1.212 667 L HN 0.382 nan 8.230 nan 0.000 0.420 668 V N 5.549 125.498 119.914 0.059 0.000 2.333 668 V HA 0.391 4.513 4.120 0.004 0.000 0.274 668 V C 0.313 176.431 176.094 0.040 0.000 1.028 668 V CA -0.473 61.845 62.300 0.030 0.000 0.851 668 V CB 1.102 32.915 31.823 -0.015 0.000 1.000 668 V HN 0.482 nan 8.190 nan 0.000 0.456 669 I N 4.526 125.128 120.570 0.053 0.000 2.325 669 I HA 0.396 4.568 4.170 0.004 0.000 0.291 669 I C 0.482 176.605 176.117 0.009 0.000 1.019 669 I CA 0.314 61.638 61.300 0.040 0.000 1.302 669 I CB 1.203 39.223 38.000 0.034 0.000 1.401 669 I HN 0.493 nan 8.210 nan 0.000 0.485 670 T N 4.601 119.164 114.554 0.014 0.000 2.908 670 T HA 0.235 4.587 4.350 0.004 0.000 0.290 670 T C -0.531 174.189 174.700 0.034 0.000 1.034 670 T CA -0.759 61.349 62.100 0.013 0.000 1.010 670 T CB 1.551 70.429 68.868 0.016 0.000 1.068 670 T HN 0.685 nan 8.240 nan 0.000 0.481 671 E N 1.709 121.927 120.200 0.030 0.000 2.417 671 E HA 0.037 4.389 4.350 0.004 0.000 0.261 671 E C -0.757 175.887 176.600 0.073 0.000 1.000 671 E CA -0.362 56.065 56.400 0.045 0.000 0.919 671 E CB 0.219 29.932 29.700 0.021 0.000 0.955 671 E HN 0.642 nan 8.360 nan 0.000 0.455 672 Y N 3.847 124.124 120.300 -0.038 0.000 2.650 672 Y HA 0.077 4.629 4.550 0.003 0.000 0.331 672 Y C -0.622 175.237 175.900 -0.069 0.000 1.165 672 Y CA -0.703 57.367 58.100 -0.051 0.000 1.473 672 Y CB 0.431 38.861 38.460 -0.051 0.000 1.224 672 Y HN 0.606 nan 8.280 nan 0.000 0.533 673 C N 6.710 125.689 119.300 -0.535 0.000 2.307 673 C HA 0.173 4.635 4.460 0.004 0.000 0.340 673 C C 1.565 175.950 174.990 -1.007 0.000 1.275 673 C CA -1.069 57.603 59.018 -0.576 0.000 1.811 673 C CB -0.865 26.683 27.740 -0.321 0.000 2.372 673 C HN 1.125 nan 8.230 nan 0.000 0.531 674 C N 0.104 118.848 119.300 -0.927 0.000 2.594 674 C HA 0.107 4.569 4.460 0.004 0.000 0.265 674 C C 1.437 176.000 174.990 -0.713 0.000 1.351 674 C CA 0.154 58.572 59.018 -1.000 0.000 1.744 674 C CB -1.700 25.609 27.740 -0.719 0.000 1.890 674 C HN 0.865 nan 8.230 nan 0.000 0.551 675 Y N 2.043 122.159 120.300 -0.307 0.000 2.458 675 Y HA 0.457 5.009 4.550 0.004 0.000 0.254 675 Y C 1.850 177.671 175.900 -0.132 0.000 1.120 675 Y CA 0.419 58.404 58.100 -0.192 0.000 1.282 675 Y CB -0.598 37.673 38.460 -0.315 0.000 1.109 675 Y HN 0.575 nan 8.280 nan 0.000 0.526 676 G N 0.894 109.643 108.800 -0.085 0.000 2.568 676 G HA2 -0.224 3.738 3.960 0.004 0.000 0.222 676 G HA3 -0.224 3.738 3.960 0.004 0.000 0.222 676 G C -0.910 173.959 174.900 -0.051 0.000 1.321 676 G CA -0.416 44.651 45.100 -0.055 0.000 0.893 676 G HN 0.241 nan 8.290 nan 0.000 0.569 677 D N 0.934 121.330 120.400 -0.007 0.000 2.351 677 D HA 0.261 4.903 4.640 0.004 0.000 0.251 677 D C 1.986 178.310 176.300 0.041 0.000 1.137 677 D CA -0.343 53.655 54.000 -0.004 0.000 0.879 677 D CB 1.274 42.080 40.800 0.011 0.000 1.181 677 D HN 0.490 nan 8.370 nan 0.000 0.448 678 L N 1.202 122.427 121.223 0.003 0.000 2.064 678 L HA -0.294 4.049 4.340 0.004 0.000 0.216 678 L C 2.406 179.370 176.870 0.157 0.000 1.077 678 L CA 1.243 56.122 54.840 0.065 0.000 0.766 678 L CB -0.485 41.605 42.059 0.052 0.000 0.890 678 L HN 0.478 nan 8.230 nan 0.000 0.435 679 L N -0.239 121.057 121.223 0.122 0.000 1.989 679 L HA -0.255 4.088 4.340 0.004 0.000 0.211 679 L C 2.034 178.960 176.870 0.092 0.000 1.071 679 L CA 2.084 56.991 54.840 0.112 0.000 0.749 679 L CB -0.735 41.393 42.059 0.115 0.000 0.890 679 L HN 0.235 nan 8.230 nan 0.000 0.431 680 N N -1.360 117.397 118.700 0.094 0.000 2.142 680 N HA -0.228 4.515 4.740 0.004 0.000 0.186 680 N C 1.919 177.480 175.510 0.084 0.000 1.023 680 N CA 1.388 54.484 53.050 0.076 0.000 0.852 680 N CB -0.283 38.249 38.487 0.075 0.000 0.998 680 N HN 0.440 nan 8.380 nan 0.000 0.424 681 F N 2.073 122.015 119.950 -0.012 0.000 2.126 681 F HA -0.134 4.395 4.527 0.004 0.000 0.299 681 F C 1.955 177.742 175.800 -0.023 0.000 1.096 681 F CA 1.115 59.101 58.000 -0.023 0.000 1.255 681 F CB -0.205 38.765 39.000 -0.051 0.000 0.997 681 F HN -0.035 nan 8.300 nan 0.000 0.479 682 L N 0.025 121.246 121.223 -0.003 0.000 2.083 682 L HA -0.191 4.151 4.340 0.004 0.000 0.209 682 L C 2.544 179.312 176.870 -0.171 0.000 1.083 682 L CA 1.513 56.289 54.840 -0.107 0.000 0.752 682 L CB -0.480 41.573 42.059 -0.009 0.000 0.899 682 L HN 0.080 nan 8.230 nan 0.000 0.433 683 R N -0.754 119.682 120.500 -0.106 0.000 2.153 683 R HA -0.019 4.323 4.340 0.004 0.000 0.218 683 R C 2.312 178.545 176.300 -0.111 0.000 1.072 683 R CA 0.544 56.590 56.100 -0.089 0.000 0.990 683 R CB -0.112 30.167 30.300 -0.036 0.000 0.889 683 R HN 0.263 nan 8.270 nan 0.000 0.452 684 R N 0.495 120.909 120.500 -0.143 0.000 2.148 684 R HA -0.003 4.339 4.340 0.004 0.000 0.227 684 R C 1.079 177.258 176.300 -0.202 0.000 1.103 684 R CA 0.889 56.901 56.100 -0.146 0.000 0.983 684 R CB 0.183 30.403 30.300 -0.134 0.000 0.874 684 R HN -0.033 nan 8.270 nan 0.000 0.451 685 K N 0.274 120.486 120.400 -0.313 0.000 2.387 685 K HA 0.066 4.388 4.320 0.004 0.000 0.203 685 K C 1.343 177.836 176.600 -0.177 0.000 1.030 685 K CA 0.062 56.166 56.287 -0.305 0.000 1.099 685 K CB 0.891 33.059 32.500 -0.552 0.000 0.863 685 K HN 0.129 nan 8.250 nan 0.000 0.529 686 R N 1.689 122.096 120.500 -0.155 0.000 2.092 686 R HA -0.091 4.251 4.340 0.004 0.000 0.231 686 R C 0.253 176.518 176.300 -0.059 0.000 1.119 686 R CA 2.034 58.059 56.100 -0.126 0.000 0.970 686 R CB -0.332 29.885 30.300 -0.138 0.000 0.864 686 R HN 0.035 nan 8.270 nan 0.000 0.440 687 D N -0.615 119.752 120.400 -0.054 0.000 2.344 687 D HA 0.078 4.720 4.640 0.004 0.000 0.242 687 D C 0.301 176.592 176.300 -0.014 0.000 1.159 687 D CA 0.113 54.098 54.000 -0.026 0.000 0.859 687 D CB 0.782 41.563 40.800 -0.032 0.000 0.925 687 D HN 0.126 nan 8.370 nan 0.000 0.510 688 S N -1.037 114.660 115.700 -0.006 0.000 2.760 688 S HA 0.106 4.578 4.470 0.004 0.000 0.263 688 S C -0.134 174.467 174.600 0.001 0.000 1.007 688 S CA -0.756 57.435 58.200 -0.014 0.000 1.358 688 S CB -0.024 63.148 63.200 -0.047 0.000 1.228 688 S HN 0.359 nan 8.310 nan 0.000 0.684 689 F N 3.817 123.679 119.950 -0.146 0.000 2.572 689 F HA 0.426 4.956 4.527 0.004 0.000 0.370 689 F C -0.028 175.690 175.800 -0.137 0.000 1.103 689 F CA 0.408 58.299 58.000 -0.182 0.000 1.286 689 F CB 0.290 39.104 39.000 -0.309 0.000 1.105 689 F HN 0.145 nan 8.300 nan 0.000 0.583 690 I N 3.194 123.291 120.570 -0.789 0.000 3.467 690 I HA 0.572 4.744 4.170 0.004 0.000 0.314 690 I C -0.962 174.650 176.117 -0.841 0.000 1.177 690 I CA -1.030 59.908 61.300 -0.604 0.000 0.943 690 I CB 1.320 39.153 38.000 -0.278 0.000 1.338 690 I HN 0.534 nan 8.210 nan 0.000 0.482 691 C N -1.242 117.804 119.300 -0.423 0.000 2.656 691 C HA 0.634 5.096 4.460 0.004 0.000 0.404 691 C C 1.451 176.326 174.990 -0.191 0.000 1.423 691 C CA -0.270 58.568 59.018 -0.301 0.000 1.784 691 C CB 0.659 28.306 27.740 -0.156 0.000 2.093 691 C HN 0.969 nan 8.230 nan 0.000 0.492 692 S N -0.127 115.493 115.700 -0.133 0.000 3.061 692 S HA -0.194 4.278 4.470 0.004 0.000 0.343 692 S C 0.666 175.214 174.600 -0.086 0.000 1.230 692 S CA 2.556 60.700 58.200 -0.092 0.000 1.003 692 S CB -2.382 60.779 63.200 -0.065 0.000 1.005 692 S HN 1.880 nan 8.310 nan 0.000 0.652 764 L N 2.201 123.399 121.223 -0.042 0.000 2.295 764 L HA 0.706 5.048 4.340 0.004 0.000 0.285 764 L C -0.351 176.426 176.870 -0.155 0.000 1.035 764 L CA 0.026 54.872 54.840 0.011 0.000 0.806 764 L CB 1.201 43.323 42.059 0.104 0.000 1.214 764 L HN 0.733 nan 8.230 nan 0.000 0.426 765 D N 2.133 122.447 120.400 -0.145 0.000 2.387 765 D HA 0.132 4.774 4.640 0.004 0.000 0.255 765 D C 0.661 176.820 176.300 -0.235 0.000 1.081 765 D CA -0.419 53.426 54.000 -0.259 0.000 0.994 765 D CB 1.958 42.661 40.800 -0.162 0.000 1.127 765 D HN 0.557 nan 8.370 nan 0.000 0.513 766 L N 1.534 122.612 121.223 -0.243 0.000 2.072 766 L HA -0.008 4.334 4.340 0.004 0.000 0.205 766 L C 1.949 178.817 176.870 -0.004 0.000 1.079 766 L CA 1.669 56.513 54.840 0.007 0.000 0.752 766 L CB -0.581 41.506 42.059 0.047 0.000 0.906 766 L HN 0.527 nan 8.230 nan 0.000 0.436 767 E N -0.526 119.632 120.200 -0.069 0.000 2.118 767 E HA -0.267 4.085 4.350 0.004 0.000 0.195 767 E C 1.625 178.127 176.600 -0.164 0.000 0.992 767 E CA 1.516 57.868 56.400 -0.079 0.000 0.804 767 E CB 0.072 29.726 29.700 -0.075 0.000 0.741 767 E HN 0.543 nan 8.360 nan 0.000 0.458 768 D N 0.233 120.480 120.400 -0.254 0.000 2.117 768 D HA -0.150 4.492 4.640 0.004 0.000 0.197 768 D C 2.030 177.704 176.300 -1.044 0.000 0.987 768 D CA 0.771 54.433 54.000 -0.564 0.000 0.829 768 D CB -0.188 40.373 40.800 -0.399 0.000 0.961 768 D HN 0.197 nan 8.370 nan 0.000 0.460 769 L N 0.082 120.969 121.223 -0.560 0.000 2.027 769 L HA -0.123 4.219 4.340 0.004 0.000 0.206 769 L C 2.571 179.269 176.870 -0.287 0.000 1.074 769 L CA 0.629 55.160 54.840 -0.516 0.000 0.745 769 L CB -0.465 41.365 42.059 -0.383 0.000 0.898 769 L HN 0.103 nan 8.230 nan 0.000 0.433 770 L N -0.514 120.699 121.223 -0.017 0.000 1.971 770 L HA -0.315 4.028 4.340 0.004 0.000 0.215 770 L C 2.917 179.846 176.870 0.099 0.000 1.072 770 L CA 1.908 56.834 54.840 0.143 0.000 0.758 770 L CB -0.716 41.409 42.059 0.109 0.000 0.889 770 L HN 0.334 nan 8.230 nan 0.000 0.433 771 S N -0.110 115.570 115.700 -0.033 0.000 2.380 771 S HA -0.249 4.223 4.470 0.004 0.000 0.229 771 S C 1.902 176.660 174.600 0.264 0.000 1.043 771 S CA 1.753 59.992 58.200 0.064 0.000 1.038 771 S CB -0.484 62.693 63.200 -0.039 0.000 0.872 771 S HN 0.395 nan 8.310 nan 0.000 0.456 772 F N 0.989 121.028 119.950 0.149 0.000 2.325 772 F HA -0.010 4.519 4.527 0.004 0.000 0.299 772 F C 2.830 178.798 175.800 0.280 0.000 1.090 772 F CA 0.422 58.524 58.000 0.169 0.000 1.392 772 F CB -0.406 38.659 39.000 0.109 0.000 1.053 772 F HN 0.208 nan 8.300 nan 0.000 0.521 773 S N -0.134 115.822 115.700 0.427 0.000 2.355 773 S HA -0.221 4.251 4.470 0.004 0.000 0.222 773 S C 1.739 176.662 174.600 0.538 0.000 1.031 773 S CA 1.035 59.541 58.200 0.509 0.000 0.993 773 S CB -0.685 62.798 63.200 0.472 0.000 0.859 773 S HN 0.428 nan 8.310 nan 0.000 0.453 774 Y N 2.158 122.643 120.300 0.308 0.000 2.053 774 Y HA -0.280 4.273 4.550 0.004 0.000 0.277 774 Y C 2.679 178.712 175.900 0.223 0.000 1.159 774 Y CA 1.913 60.155 58.100 0.237 0.000 1.125 774 Y CB -0.314 38.246 38.460 0.167 0.000 0.969 774 Y HN 0.243 nan 8.280 nan 0.000 0.492 775 Q N -0.882 119.054 119.800 0.226 0.000 2.124 775 Q HA -0.182 4.161 4.340 0.004 0.000 0.202 775 Q C 2.257 178.289 176.000 0.054 0.000 0.977 775 Q CA 1.816 57.674 55.803 0.092 0.000 0.850 775 Q CB -0.142 28.714 28.738 0.196 0.000 0.901 775 Q HN 0.416 nan 8.270 nan 0.000 0.429 776 V N 0.405 120.408 119.914 0.148 0.000 2.379 776 V HA -0.196 3.926 4.120 0.004 0.000 0.245 776 V C 2.179 178.270 176.094 -0.005 0.000 1.044 776 V CA 1.603 63.932 62.300 0.048 0.000 1.036 776 V CB -0.727 31.078 31.823 -0.029 0.000 0.664 776 V HN 0.355 nan 8.190 nan 0.000 0.453 777 A N -0.123 122.773 122.820 0.127 0.000 1.902 777 A HA -0.263 4.059 4.320 0.004 0.000 0.217 777 A C 2.283 179.760 177.584 -0.178 0.000 1.181 777 A CA 2.200 54.176 52.037 -0.103 0.000 0.623 777 A CB -0.464 18.546 19.000 0.017 0.000 0.818 777 A HN 0.510 nan 8.150 nan 0.000 0.443 778 K N -0.725 119.561 120.400 -0.191 0.000 2.009 778 K HA -0.141 4.181 4.320 0.004 0.000 0.210 778 K C 2.020 178.561 176.600 -0.099 0.000 1.049 778 K CA 1.666 57.834 56.287 -0.198 0.000 0.929 778 K CB -0.576 31.732 32.500 -0.319 0.000 0.714 778 K HN 0.393 nan 8.250 nan 0.000 0.440 779 G N 0.324 109.067 108.800 -0.095 0.000 2.408 779 G HA2 -0.204 3.759 3.960 0.004 0.000 0.217 779 G HA3 -0.204 3.759 3.960 0.004 0.000 0.217 779 G C 1.379 176.191 174.900 -0.147 0.000 1.150 779 G CA 0.587 45.633 45.100 -0.091 0.000 0.776 779 G HN 0.160 nan 8.290 nan 0.000 0.542 780 M N 1.130 120.515 119.600 -0.359 0.000 2.254 780 M HA 0.154 4.636 4.480 0.004 0.000 0.265 780 M C 2.911 178.930 176.300 -0.468 0.000 1.066 780 M CA 0.940 55.834 55.300 -0.677 0.000 1.123 780 M CB -1.013 30.595 32.600 -1.653 0.000 1.388 780 M HN 0.308 nan 8.290 nan 0.000 0.425 781 A N -0.784 121.885 122.820 -0.251 0.000 2.015 781 A HA -0.164 4.158 4.320 0.004 0.000 0.219 781 A C 2.109 179.697 177.584 0.007 0.000 1.163 781 A CA 0.956 52.993 52.037 -0.000 0.000 0.646 781 A CB -0.921 18.105 19.000 0.043 0.000 0.806 781 A HN 0.470 nan 8.150 nan 0.000 0.448 782 F N 0.164 120.000 119.950 -0.191 0.000 2.128 782 F HA -0.035 4.494 4.527 0.003 0.000 0.295 782 F C 1.842 177.546 175.800 -0.159 0.000 1.100 782 F CA 1.314 59.175 58.000 -0.232 0.000 1.260 782 F CB -0.142 38.527 39.000 -0.551 0.000 1.009 782 F HN 0.116 nan 8.300 nan 0.000 0.476 783 L N 0.373 121.394 121.223 -0.336 0.000 2.081 783 L HA -0.288 4.054 4.340 0.004 0.000 0.212 783 L C 2.763 179.566 176.870 -0.111 0.000 1.080 783 L CA 1.374 56.057 54.840 -0.261 0.000 0.754 783 L CB -0.965 41.097 42.059 0.006 0.000 0.893 783 L HN 0.349 nan 8.230 nan 0.000 0.433 784 A N -0.437 122.370 122.820 -0.023 0.000 1.929 784 A HA -0.163 4.159 4.320 0.004 0.000 0.216 784 A C 2.453 179.957 177.584 -0.135 0.000 1.176 784 A CA 1.507 53.580 52.037 0.059 0.000 0.628 784 A CB -0.558 18.470 19.000 0.048 0.000 0.816 784 A HN 0.521 nan 8.150 nan 0.000 0.444 785 S N -0.385 115.218 115.700 -0.161 0.000 2.419 785 S HA -0.065 4.407 4.470 0.004 0.000 0.233 785 S C 1.499 176.021 174.600 -0.130 0.000 1.016 785 S CA 1.267 59.378 58.200 -0.148 0.000 0.974 785 S CB -0.178 62.963 63.200 -0.098 0.000 0.786 785 S HN 0.453 nan 8.310 nan 0.000 0.492 786 K N 1.017 121.296 120.400 -0.202 0.000 2.410 786 K HA 0.204 4.526 4.320 0.004 0.000 0.200 786 K C -0.218 176.446 176.600 0.107 0.000 1.023 786 K CA -0.088 56.124 56.287 -0.126 0.000 1.149 786 K CB -0.082 32.148 32.500 -0.450 0.000 0.859 786 K HN 0.332 nan 8.250 nan 0.000 0.514 787 N N -0.187 118.601 118.700 0.146 0.000 2.850 787 N HA -0.158 4.584 4.740 0.004 0.000 0.249 787 N C -0.678 174.999 175.510 0.278 0.000 1.060 787 N CA 0.678 53.920 53.050 0.319 0.000 0.825 787 N CB -1.978 36.626 38.487 0.195 0.000 1.132 787 N HN 0.169 nan 8.380 nan 0.000 0.564 788 C N 1.013 120.462 119.300 0.249 0.000 2.435 788 C HA 0.826 5.289 4.460 0.004 0.000 0.333 788 C C 0.860 175.943 174.990 0.156 0.000 1.202 788 C CA -0.989 58.101 59.018 0.121 0.000 1.830 788 C CB 1.099 28.897 27.740 0.096 0.000 2.326 788 C HN 0.336 nan 8.230 nan 0.000 0.507 789 I N 0.553 121.145 120.570 0.037 0.000 2.474 789 I HA 0.388 4.560 4.170 0.004 0.000 0.294 789 I C 1.108 177.279 176.117 0.090 0.000 1.005 789 I CA -0.275 61.079 61.300 0.091 0.000 1.113 789 I CB 0.917 38.924 38.000 0.012 0.000 1.289 789 I HN 0.721 nan 8.210 nan 0.000 0.436 790 H N 5.869 124.980 119.070 0.067 0.000 2.363 790 H HA 0.037 4.596 4.556 0.004 0.000 0.301 790 H C 0.832 176.125 175.328 -0.059 0.000 1.074 790 H CA 1.920 57.953 56.048 -0.025 0.000 1.354 790 H CB 0.392 30.091 29.762 -0.105 0.000 1.397 790 H HN 0.790 nan 8.280 nan 0.000 0.516 791 R N -0.712 119.882 120.500 0.156 0.000 3.884 791 R HA -0.177 4.166 4.340 0.004 0.000 0.464 791 R C -0.301 176.109 176.300 0.185 0.000 0.963 791 R CA 1.302 57.479 56.100 0.129 0.000 1.408 791 R CB -1.435 28.802 30.300 -0.104 0.000 2.054 791 R HN 0.363 nan 8.270 nan 0.000 0.522 792 D N 0.158 120.729 120.400 0.286 0.000 2.822 792 D HA 0.114 4.757 4.640 0.004 0.000 0.327 792 D C -0.747 175.654 176.300 0.168 0.000 1.577 792 D CA -0.385 53.746 54.000 0.219 0.000 0.785 792 D CB 0.238 41.088 40.800 0.082 0.000 1.199 792 D HN -0.009 nan 8.370 nan 0.000 0.443 793 L N 1.771 123.071 121.223 0.128 0.000 2.628 793 L HA 0.417 4.760 4.340 0.004 0.000 0.274 793 L C -0.154 176.707 176.870 -0.016 0.000 1.209 793 L CA 0.548 55.297 54.840 -0.152 0.000 0.930 793 L CB -0.125 41.933 42.059 -0.002 0.000 1.183 793 L HN 0.214 nan 8.230 nan 0.000 0.492 794 A N 3.931 126.678 122.820 -0.121 0.000 2.586 794 A HA 0.730 5.052 4.320 0.004 0.000 0.290 794 A C 0.470 178.140 177.584 0.144 0.000 1.086 794 A CA -0.146 51.888 52.037 -0.006 0.000 0.665 794 A CB 0.284 18.891 19.000 -0.656 0.000 1.279 794 A HN 0.932 nan 8.150 nan 0.000 0.423 795 A N 0.238 123.300 122.820 0.404 0.000 1.969 795 A HA -0.087 4.235 4.320 0.004 0.000 0.218 795 A C 1.929 179.608 177.584 0.159 0.000 1.169 795 A CA 1.850 54.129 52.037 0.403 0.000 0.635 795 A CB -0.515 18.693 19.000 0.348 0.000 0.810 795 A HN 0.984 nan 8.150 nan 0.000 0.445 796 R N -0.835 119.701 120.500 0.060 0.000 2.235 796 R HA 0.020 4.362 4.340 0.004 0.000 0.213 796 R C -0.055 176.220 176.300 -0.042 0.000 1.059 796 R CA 1.331 57.430 56.100 -0.002 0.000 0.997 796 R CB -0.330 29.944 30.300 -0.044 0.000 0.884 796 R HN 0.336 nan 8.270 nan 0.000 0.462 797 N N 0.614 119.267 118.700 -0.077 0.000 2.238 797 N HA 0.230 4.972 4.740 0.004 0.000 0.222 797 N C -0.768 174.655 175.510 -0.145 0.000 1.133 797 N CA 0.010 52.997 53.050 -0.105 0.000 0.854 797 N CB 0.845 39.265 38.487 -0.112 0.000 1.041 797 N HN 0.177 nan 8.380 nan 0.000 0.510 798 I N 1.403 121.909 120.570 -0.108 0.000 2.389 798 I HA 0.281 4.453 4.170 0.004 0.000 0.288 798 I C -0.107 175.949 176.117 -0.102 0.000 0.999 798 I CA -0.478 60.748 61.300 -0.124 0.000 1.129 798 I CB 1.641 39.563 38.000 -0.131 0.000 1.288 798 I HN -0.259 nan 8.210 nan 0.000 0.444 799 L N 6.279 127.431 121.223 -0.118 0.000 2.416 799 L HA 0.605 4.948 4.340 0.004 0.000 0.262 799 L C -0.741 176.006 176.870 -0.205 0.000 1.093 799 L CA -0.944 53.811 54.840 -0.142 0.000 0.801 799 L CB 1.366 43.353 42.059 -0.120 0.000 1.191 799 L HN 0.409 nan 8.230 nan 0.000 0.459 800 L N 0.342 121.420 121.223 -0.242 0.000 2.439 800 L HA 0.517 4.859 4.340 0.004 0.000 0.270 800 L C -0.272 176.500 176.870 -0.163 0.000 0.972 800 L CA 0.252 54.917 54.840 -0.290 0.000 0.836 800 L CB 2.004 43.720 42.059 -0.571 0.000 1.255 800 L HN 0.647 nan 8.230 nan 0.000 0.404 801 T N 1.169 115.661 114.554 -0.104 0.000 2.855 801 T HA 0.267 4.620 4.350 0.004 0.000 0.275 801 T C 0.784 175.549 174.700 0.109 0.000 1.022 801 T CA 0.144 62.193 62.100 -0.084 0.000 0.977 801 T CB 0.610 69.420 68.868 -0.097 0.000 1.559 801 T HN 0.730 nan 8.240 nan 0.000 0.600 802 H N 0.111 119.201 119.070 0.033 0.000 2.333 802 H HA 0.215 4.773 4.556 0.004 0.000 0.302 802 H C 1.819 177.229 175.328 0.136 0.000 1.075 802 H CA 1.753 57.898 56.048 0.161 0.000 1.348 802 H CB -0.792 29.030 29.762 0.101 0.000 1.393 802 H HN 0.604 nan 8.280 nan 0.000 0.509 803 G N 1.356 110.292 108.800 0.227 0.000 3.325 803 G HA2 -0.016 3.946 3.960 0.004 0.000 0.242 803 G HA3 -0.016 3.946 3.960 0.004 0.000 0.242 803 G C 0.226 175.220 174.900 0.156 0.000 1.120 803 G CA -0.290 44.896 45.100 0.143 0.000 1.778 803 G HN 0.277 nan 8.290 nan 0.000 0.610 804 R N -1.202 119.418 120.500 0.200 0.000 3.826 804 R HA -0.193 4.149 4.340 0.004 0.000 0.295 804 R C 0.332 176.743 176.300 0.185 0.000 1.200 804 R CA 0.672 56.901 56.100 0.214 0.000 0.818 804 R CB -2.142 28.314 30.300 0.260 0.000 1.216 804 R HN 0.546 nan 8.270 nan 0.000 0.513 805 I N 1.725 122.354 120.570 0.099 0.000 2.371 805 I HA 0.068 4.240 4.170 0.004 0.000 0.290 805 I C 1.137 177.242 176.117 -0.020 0.000 1.028 805 I CA -0.048 61.289 61.300 0.061 0.000 1.345 805 I CB 1.351 39.376 38.000 0.042 0.000 1.407 805 I HN 0.008 nan 8.210 nan 0.000 0.501 806 T N 3.967 118.512 114.554 -0.015 0.000 2.867 806 T HA 0.508 4.861 4.350 0.004 0.000 0.282 806 T C -0.386 174.285 174.700 -0.049 0.000 1.000 806 T CA -1.096 60.948 62.100 -0.093 0.000 1.042 806 T CB 1.746 70.549 68.868 -0.107 0.000 0.973 806 T HN 0.375 nan 8.240 nan 0.000 0.465 807 K N 2.653 123.010 120.400 -0.071 0.000 2.345 807 K HA 0.482 4.804 4.320 0.004 0.000 0.255 807 K C -0.696 175.881 176.600 -0.038 0.000 0.934 807 K CA -0.715 55.556 56.287 -0.027 0.000 0.801 807 K CB 2.625 35.111 32.500 -0.024 0.000 1.137 807 K HN 0.596 nan 8.250 nan 0.000 0.424 808 I N 2.636 123.205 120.570 -0.000 0.000 2.428 808 I HA 0.130 4.302 4.170 0.004 0.000 0.289 808 I C 0.797 176.947 176.117 0.055 0.000 1.019 808 I CA -0.286 60.975 61.300 -0.064 0.000 1.351 808 I CB 0.675 38.627 38.000 -0.080 0.000 1.412 808 I HN 0.780 nan 8.210 nan 0.000 0.513 809 C N 2.399 121.672 119.300 -0.044 0.000 3.327 809 C HA 0.571 5.034 4.460 0.004 0.000 0.366 809 C C -0.159 174.770 174.990 -0.101 0.000 2.438 809 C CA -0.771 58.269 59.018 0.036 0.000 1.438 809 C CB 1.305 29.062 27.740 0.028 0.000 2.876 809 C HN 0.848 nan 8.230 nan 0.000 0.483 810 D N 0.059 120.429 120.400 -0.050 0.000 3.205 810 D HA -0.166 4.476 4.640 0.004 0.000 0.227 810 D C -0.614 175.394 176.300 -0.486 0.000 1.171 810 D CA 0.561 54.482 54.000 -0.133 0.000 0.929 810 D CB -0.893 39.871 40.800 -0.060 0.000 0.900 810 D HN 0.585 nan 8.370 nan 0.000 0.404 811 F N 0.032 119.840 119.950 -0.237 0.000 2.798 811 F HA 0.326 4.855 4.527 0.004 0.000 0.291 811 F C 2.121 177.695 175.800 -0.378 0.000 1.174 811 F CA 0.099 57.870 58.000 -0.381 0.000 1.392 811 F CB 0.624 39.477 39.000 -0.245 0.000 0.966 811 F HN 0.315 nan 8.300 nan 0.000 0.509 812 G N -0.087 108.503 108.800 -0.351 0.000 2.448 812 G HA2 -0.097 3.865 3.960 0.004 0.000 0.218 812 G HA3 -0.097 3.865 3.960 0.004 0.000 0.218 812 G C 1.321 175.838 174.900 -0.639 0.000 1.135 812 G CA 0.504 45.269 45.100 -0.559 0.000 0.784 812 G HN 0.422 nan 8.290 nan 0.000 0.543 813 L N 0.359 121.268 121.223 -0.523 0.000 2.693 813 L HA 0.427 4.769 4.340 0.004 0.000 0.235 813 L C 1.330 177.991 176.870 -0.348 0.000 1.127 813 L CA -0.483 54.121 54.840 -0.394 0.000 0.914 813 L CB 0.365 42.270 42.059 -0.257 0.000 1.193 813 L HN 0.135 nan 8.230 nan 0.000 0.502 814 A N 1.350 123.972 122.820 -0.330 0.000 2.477 814 A HA 0.527 4.849 4.320 0.004 0.000 0.246 814 A C 0.121 177.540 177.584 -0.274 0.000 1.078 814 A CA 0.100 51.994 52.037 -0.238 0.000 0.770 814 A CB 0.243 19.227 19.000 -0.027 0.000 1.011 814 A HN 0.217 nan 8.150 nan 0.000 0.494 815 R N 1.310 121.611 120.500 -0.332 0.000 2.867 815 R HA 0.400 4.742 4.340 0.004 0.000 0.268 815 R C -1.426 174.698 176.300 -0.294 0.000 1.014 815 R CA -0.864 54.983 56.100 -0.422 0.000 0.946 815 R CB 1.486 31.281 30.300 -0.843 0.000 1.208 815 R HN 0.829 nan 8.270 nan 0.000 0.477 816 D N 1.450 121.688 120.400 -0.269 0.000 2.198 816 D HA 0.241 4.883 4.640 0.004 0.000 0.245 816 D C 0.435 176.629 176.300 -0.177 0.000 1.079 816 D CA -0.248 53.637 54.000 -0.193 0.000 0.854 816 D CB 1.203 41.870 40.800 -0.221 0.000 1.148 816 D HN 0.426 nan 8.370 nan 0.000 0.456 817 I N 3.465 123.956 120.570 -0.132 0.000 4.082 817 I HA -0.060 4.112 4.170 0.004 0.000 0.337 817 I C 1.933 178.031 176.117 -0.030 0.000 1.352 817 I CA -0.105 61.108 61.300 -0.145 0.000 1.097 817 I CB 0.371 38.135 38.000 -0.393 0.000 1.048 817 I HN 0.272 nan 8.210 nan 0.000 0.393 818 K N 1.876 122.288 120.400 0.020 0.000 2.074 818 K HA -0.227 4.095 4.320 0.004 0.000 0.209 818 K C 1.729 178.354 176.600 0.042 0.000 1.048 818 K CA 1.802 58.127 56.287 0.064 0.000 0.926 818 K CB -0.249 32.274 32.500 0.038 0.000 0.713 818 K HN 0.261 nan 8.250 nan 0.000 0.444 819 N N -0.430 118.278 118.700 0.014 0.000 2.069 819 N HA -0.148 4.594 4.740 0.004 0.000 0.191 819 N C 0.266 175.795 175.510 0.031 0.000 1.031 819 N CA 1.845 54.905 53.050 0.018 0.000 0.852 819 N CB 0.050 38.541 38.487 0.008 0.000 1.018 819 N HN 0.303 nan 8.380 nan 0.000 0.423 820 D N -2.101 118.320 120.400 0.036 0.000 3.305 820 D HA 0.184 4.826 4.640 0.004 0.000 0.221 820 D C 0.986 177.315 176.300 0.048 0.000 1.187 820 D CA 0.016 54.041 54.000 0.042 0.000 1.276 820 D CB 0.073 40.900 40.800 0.045 0.000 0.924 820 D HN 0.065 nan 8.370 nan 0.000 0.189 821 S N -1.645 114.074 115.700 0.031 0.000 6.084 821 S HA -0.017 4.455 4.470 0.004 0.000 0.113 821 S C -1.020 173.576 174.600 -0.007 0.000 1.162 821 S CA -0.399 57.786 58.200 -0.025 0.000 1.406 821 S CB -1.042 62.185 63.200 0.045 0.000 1.969 821 S HN 0.241 nan 8.310 nan 0.000 0.555 822 N N 2.734 121.456 118.700 0.038 0.000 2.297 822 N HA -0.049 4.693 4.740 0.004 0.000 0.293 822 N C -0.737 174.821 175.510 0.080 0.000 1.263 822 N CA 0.475 53.556 53.050 0.053 0.000 1.131 822 N CB -0.703 37.802 38.487 0.030 0.000 1.491 822 N HN 0.573 nan 8.380 nan 0.000 0.486 823 Y N 1.568 121.875 120.300 0.011 0.000 2.393 823 Y HA 0.213 4.765 4.550 0.003 0.000 0.338 823 Y C -0.311 175.654 175.900 0.108 0.000 1.029 823 Y CA -0.759 57.352 58.100 0.018 0.000 1.239 823 Y CB 0.684 39.117 38.460 -0.044 0.000 1.170 823 Y HN 0.067 nan 8.280 nan 0.000 0.515 824 V N 7.827 127.335 119.914 -0.676 0.000 2.394 824 V HA 0.226 4.348 4.120 0.004 0.000 0.282 824 V C -0.254 175.387 176.094 -0.754 0.000 1.031 824 V CA -1.178 60.822 62.300 -0.500 0.000 0.881 824 V CB 1.172 32.852 31.823 -0.239 0.000 0.982 824 V HN 0.651 nan 8.190 nan 0.000 0.451 825 V N 5.510 125.202 119.914 -0.370 0.000 2.415 825 V HA 0.191 4.313 4.120 0.004 0.000 0.267 825 V C 1.145 177.170 176.094 -0.116 0.000 1.042 825 V CA 0.370 62.542 62.300 -0.214 0.000 1.000 825 V CB 0.925 32.793 31.823 0.075 0.000 1.015 825 V HN 0.977 nan 8.190 nan 0.000 0.478 826 K N 4.268 124.607 120.400 -0.102 0.000 2.098 826 K HA 0.126 4.449 4.320 0.004 0.000 0.203 826 K C 1.897 178.485 176.600 -0.019 0.000 1.051 826 K CA 1.151 57.404 56.287 -0.056 0.000 0.957 826 K CB -0.235 32.240 32.500 -0.041 0.000 0.738 826 K HN 0.835 nan 8.250 nan 0.000 0.447 827 G N 0.882 109.683 108.800 0.002 0.000 2.509 827 G HA2 -0.235 3.727 3.960 0.004 0.000 0.218 827 G HA3 -0.235 3.727 3.960 0.004 0.000 0.218 827 G C 0.056 174.964 174.900 0.014 0.000 1.124 827 G CA 0.431 45.539 45.100 0.013 0.000 0.776 827 G HN 0.501 nan 8.290 nan 0.000 0.547 828 N N -1.346 117.363 118.700 0.015 0.000 2.573 828 N HA -0.133 4.609 4.740 0.004 0.000 0.275 828 N C 0.822 176.350 175.510 0.031 0.000 1.208 828 N CA 0.920 53.980 53.050 0.018 0.000 0.688 828 N CB -1.139 37.353 38.487 0.008 0.000 0.882 828 N HN 0.366 nan 8.380 nan 0.000 0.548 829 A N 2.927 125.777 122.820 0.050 0.000 1.942 829 A HA 0.325 4.647 4.320 0.004 0.000 0.209 829 A C 0.947 178.577 177.584 0.077 0.000 1.214 829 A CA 1.363 53.443 52.037 0.071 0.000 0.686 829 A CB 0.161 19.217 19.000 0.093 0.000 0.871 829 A HN 0.811 nan 8.150 nan 0.000 0.460 830 R N -1.092 119.451 120.500 0.071 0.000 2.239 830 R HA -0.090 4.253 4.340 0.004 0.000 0.360 830 R C -1.737 174.616 176.300 0.089 0.000 1.049 830 R CA 0.099 56.235 56.100 0.060 0.000 0.712 830 R CB -1.749 28.564 30.300 0.022 0.000 2.257 830 R HN 0.454 nan 8.270 nan 0.000 0.472 831 L N 4.342 125.632 121.223 0.112 0.000 2.279 831 L HA 0.681 5.023 4.340 0.004 0.000 0.262 831 L C -1.614 175.355 176.870 0.165 0.000 1.019 831 L CA -2.057 52.878 54.840 0.159 0.000 0.823 831 L CB 1.604 43.782 42.059 0.198 0.000 1.358 831 L HN 0.309 nan 8.230 nan 0.000 0.432 832 P HA 0.116 nan 4.420 nan 0.000 0.220 832 P C 0.881 178.430 177.300 0.416 0.000 1.806 832 P CA -0.183 63.074 63.100 0.261 0.000 0.976 832 P CB 0.400 32.192 31.700 0.154 0.000 1.952 833 V N 1.759 121.848 119.914 0.292 0.000 2.278 833 V HA -0.295 3.827 4.120 0.004 0.000 0.251 833 V C 2.352 178.611 176.094 0.275 0.000 1.062 833 V CA 1.841 64.286 62.300 0.242 0.000 1.038 833 V CB -0.761 31.166 31.823 0.173 0.000 0.646 833 V HN 0.399 nan 8.190 nan 0.000 0.447 834 K N -1.418 119.110 120.400 0.213 0.000 2.442 834 K HA -0.157 4.165 4.320 0.004 0.000 0.198 834 K C 1.616 178.262 176.600 0.077 0.000 1.044 834 K CA 1.068 57.393 56.287 0.063 0.000 0.948 834 K CB -0.161 32.174 32.500 -0.275 0.000 0.762 834 K HN 0.628 nan 8.250 nan 0.000 0.472 835 W N 0.374 121.858 121.300 0.307 0.000 3.220 835 W HA 0.240 4.902 4.660 0.004 0.000 0.328 835 W C 0.285 177.057 176.519 0.421 0.000 1.205 835 W CA -0.465 57.116 57.345 0.392 0.000 1.773 835 W CB 0.126 29.776 29.460 0.316 0.000 1.086 835 W HN -0.034 nan 8.180 nan 0.000 0.622 836 M N 0.408 120.251 119.600 0.405 0.000 2.233 836 M HA 0.401 4.884 4.480 0.004 0.000 0.355 836 M C 0.548 176.521 176.300 -0.545 0.000 1.191 836 M CA -0.217 55.130 55.300 0.078 0.000 1.101 836 M CB 1.469 34.095 32.600 0.042 0.000 1.592 836 M HN -0.242 nan 8.290 nan 0.000 0.461 837 A N 5.149 127.469 122.820 -0.833 0.000 2.407 837 A HA 0.344 4.666 4.320 0.004 0.000 0.248 837 A C -1.675 175.313 177.584 -0.993 0.000 1.082 837 A CA -1.216 49.911 52.037 -1.517 0.000 0.785 837 A CB -0.381 18.273 19.000 -0.577 0.000 1.020 837 A HN 0.678 nan 8.150 nan 0.000 0.489 838 P HA -0.227 nan 4.420 nan 0.000 0.216 838 P C 1.098 178.202 177.300 -0.327 0.000 1.150 838 P CA 1.621 64.421 63.100 -0.501 0.000 0.837 838 P CB 0.005 31.643 31.700 -0.104 0.000 0.786 839 E N 0.345 120.401 120.200 -0.239 0.000 2.265 839 E HA -0.107 4.245 4.350 0.004 0.000 0.196 839 E C 1.472 177.904 176.600 -0.280 0.000 0.996 839 E CA 1.241 57.551 56.400 -0.150 0.000 0.832 839 E CB -0.834 28.808 29.700 -0.097 0.000 0.756 839 E HN 0.192 nan 8.360 nan 0.000 0.491 840 S N 0.492 115.914 115.700 -0.464 0.000 2.439 840 S HA 0.139 4.612 4.470 0.004 0.000 0.224 840 S C 2.015 176.285 174.600 -0.550 0.000 1.029 840 S CA 0.290 58.082 58.200 -0.681 0.000 0.946 840 S CB -0.064 62.525 63.200 -1.018 0.000 0.797 840 S HN 0.189 nan 8.310 nan 0.000 0.504 841 I N 0.526 120.734 120.570 -0.604 0.000 2.233 841 I HA -0.110 4.062 4.170 0.004 0.000 0.243 841 I C 1.640 177.374 176.117 -0.638 0.000 1.093 841 I CA 1.528 62.400 61.300 -0.713 0.000 1.380 841 I CB -0.244 37.081 38.000 -1.125 0.000 1.067 841 I HN 0.228 nan 8.210 nan 0.000 0.413 842 F N -0.195 119.609 119.950 -0.244 0.000 2.374 842 F HA 0.089 4.618 4.527 0.004 0.000 0.291 842 F C 1.694 177.396 175.800 -0.164 0.000 1.084 842 F CA 0.339 58.213 58.000 -0.211 0.000 1.413 842 F CB -0.073 38.813 39.000 -0.190 0.000 1.099 842 F HN 0.007 nan 8.300 nan 0.000 0.534 843 N N -0.476 118.213 118.700 -0.018 0.000 2.200 843 N HA 0.095 4.837 4.740 0.004 0.000 0.224 843 N C 0.098 175.554 175.510 -0.091 0.000 1.179 843 N CA 0.517 53.543 53.050 -0.040 0.000 0.877 843 N CB 0.144 38.615 38.487 -0.026 0.000 1.072 843 N HN 0.195 nan 8.380 nan 0.000 0.519 844 C N -0.013 119.202 119.300 -0.142 0.000 4.185 844 C HA -0.147 4.315 4.460 0.004 0.000 0.297 844 C C 0.674 175.589 174.990 -0.125 0.000 1.463 844 C CA -0.557 58.382 59.018 -0.131 0.000 2.032 844 C CB -3.333 24.370 27.740 -0.061 0.000 1.282 844 C HN 0.279 nan 8.230 nan 0.000 0.770 845 V N 0.921 120.701 119.914 -0.223 0.000 2.409 845 V HA 0.794 4.917 4.120 0.004 0.000 0.291 845 V C -0.433 175.536 176.094 -0.208 0.000 1.020 845 V CA -0.440 61.794 62.300 -0.110 0.000 0.848 845 V CB 1.221 33.008 31.823 -0.061 0.000 0.990 845 V HN 0.320 nan 8.190 nan 0.000 0.430 846 Y N 4.141 124.454 120.300 0.023 0.000 2.387 846 Y HA 0.823 5.375 4.550 0.004 0.000 0.336 846 Y C 0.849 176.771 175.900 0.037 0.000 1.067 846 Y CA -0.601 57.541 58.100 0.069 0.000 1.114 846 Y CB 2.105 40.657 38.460 0.153 0.000 1.208 846 Y HN 0.804 nan 8.280 nan 0.000 0.458 847 T N -2.414 112.231 114.554 0.151 0.000 2.716 847 T HA 0.381 4.733 4.350 0.004 0.000 0.286 847 T C 0.359 175.081 174.700 0.036 0.000 1.052 847 T CA -0.703 61.416 62.100 0.033 0.000 1.024 847 T CB 0.717 69.632 68.868 0.078 0.000 1.349 847 T HN 0.255 nan 8.240 nan 0.000 0.525 848 F N 1.914 121.954 119.950 0.149 0.000 2.171 848 F HA -0.010 4.519 4.527 0.003 0.000 0.300 848 F C 2.559 178.443 175.800 0.140 0.000 1.090 848 F CA 1.462 59.555 58.000 0.156 0.000 1.293 848 F CB -0.315 38.755 39.000 0.117 0.000 1.013 848 F HN 0.682 nan 8.300 nan 0.000 0.486 849 E N -1.040 119.324 120.200 0.273 0.000 2.476 849 E HA 0.012 4.364 4.350 0.004 0.000 0.191 849 E C 1.568 178.289 176.600 0.202 0.000 1.064 849 E CA 0.584 57.079 56.400 0.159 0.000 0.866 849 E CB -0.105 29.668 29.700 0.122 0.000 0.952 849 E HN 0.263 nan 8.360 nan 0.000 0.492 850 S N 0.556 116.399 115.700 0.239 0.000 2.492 850 S HA -0.014 4.458 4.470 0.004 0.000 0.218 850 S C 1.150 175.985 174.600 0.393 0.000 1.016 850 S CA 0.115 58.481 58.200 0.276 0.000 0.916 850 S CB 0.150 63.459 63.200 0.182 0.000 0.791 850 S HN 0.099 nan 8.310 nan 0.000 0.513 851 D N 1.197 121.849 120.400 0.420 0.000 2.178 851 D HA -0.031 4.611 4.640 0.004 0.000 0.202 851 D C 1.979 178.652 176.300 0.622 0.000 0.974 851 D CA 0.690 55.020 54.000 0.550 0.000 0.841 851 D CB -0.281 40.892 40.800 0.622 0.000 0.953 851 D HN 0.233 nan 8.370 nan 0.000 0.478 852 V N 0.991 121.076 119.914 0.285 0.000 2.287 852 V HA -0.231 3.891 4.120 0.004 0.000 0.248 852 V C 2.229 178.549 176.094 0.377 0.000 1.053 852 V CA 1.472 63.769 62.300 -0.005 0.000 1.027 852 V CB -0.570 31.073 31.823 -0.300 0.000 0.646 852 V HN 0.400 nan 8.190 nan 0.000 0.447 853 W N 1.442 122.910 121.300 0.280 0.000 2.317 853 W HA -0.254 4.408 4.660 0.004 0.000 0.318 853 W C 2.564 179.395 176.519 0.520 0.000 1.227 853 W CA 2.544 60.130 57.345 0.401 0.000 1.269 853 W CB -0.685 28.968 29.460 0.321 0.000 1.155 853 W HN 0.382 nan 8.180 nan 0.000 0.484 854 S N -0.081 116.120 115.700 0.835 0.000 2.368 854 S HA -0.281 4.191 4.470 0.004 0.000 0.225 854 S C 1.511 176.540 174.600 0.715 0.000 1.030 854 S CA 1.544 60.221 58.200 0.796 0.000 0.999 854 S CB -1.364 62.253 63.200 0.694 0.000 0.844 854 S HN 0.421 nan 8.310 nan 0.000 0.459 855 Y N 2.859 123.490 120.300 0.553 0.000 2.228 855 Y HA -0.221 4.331 4.550 0.004 0.000 0.285 855 Y C 2.275 178.501 175.900 0.542 0.000 1.178 855 Y CA 1.227 59.658 58.100 0.551 0.000 1.202 855 Y CB -0.898 37.948 38.460 0.644 0.000 0.974 855 Y HN 0.226 nan 8.280 nan 0.000 0.527 856 G N 0.584 109.668 108.800 0.474 0.000 2.453 856 G HA2 -0.237 3.726 3.960 0.004 0.000 0.215 856 G HA3 -0.237 3.726 3.960 0.004 0.000 0.215 856 G C 1.521 176.720 174.900 0.499 0.000 1.201 856 G CA 1.103 46.339 45.100 0.226 0.000 0.784 856 G HN 0.384 nan 8.290 nan 0.000 0.545 857 I N 0.618 121.586 120.570 0.662 0.000 2.502 857 I HA -0.132 4.040 4.170 0.004 0.000 0.258 857 I C 2.321 178.738 176.117 0.501 0.000 1.172 857 I CA 0.919 62.498 61.300 0.465 0.000 1.430 857 I CB -0.989 37.102 38.000 0.151 0.000 1.086 857 I HN 0.267 nan 8.210 nan 0.000 0.440 858 F N 1.206 121.366 119.950 0.350 0.000 2.317 858 F HA 0.008 4.538 4.527 0.004 0.000 0.293 858 F C 2.227 178.092 175.800 0.108 0.000 1.085 858 F CA 0.977 59.124 58.000 0.246 0.000 1.390 858 F CB -0.209 38.881 39.000 0.150 0.000 1.077 858 F HN -0.147 nan 8.300 nan 0.000 0.517 859 L N -0.967 120.171 121.223 -0.142 0.000 2.083 859 L HA -0.213 4.129 4.340 0.004 0.000 0.209 859 L C 2.260 179.189 176.870 0.097 0.000 1.083 859 L CA 1.624 56.393 54.840 -0.119 0.000 0.752 859 L CB -0.969 41.113 42.059 0.038 0.000 0.899 859 L HN 0.401 nan 8.230 nan 0.000 0.433 860 W N 1.411 122.753 121.300 0.070 0.000 2.358 860 W HA -0.201 4.461 4.660 0.003 0.000 0.303 860 W C 2.480 179.002 176.519 0.005 0.000 1.208 860 W CA 1.680 59.094 57.345 0.115 0.000 1.274 860 W CB 0.064 29.658 29.460 0.223 0.000 1.138 860 W HN 0.100 nan 8.180 nan 0.000 0.515 861 E N -0.361 119.929 120.200 0.150 0.000 2.106 861 E HA -0.236 4.116 4.350 0.004 0.000 0.192 861 E C 2.020 178.467 176.600 -0.255 0.000 0.984 861 E CA 1.212 57.622 56.400 0.017 0.000 0.806 861 E CB -0.560 29.257 29.700 0.195 0.000 0.750 861 E HN 0.195 nan 8.360 nan 0.000 0.458 862 L N -0.164 120.791 121.223 -0.447 0.000 2.017 862 L HA -0.138 4.204 4.340 0.004 0.000 0.208 862 L C 1.767 178.269 176.870 -0.613 0.000 1.073 862 L CA 1.738 56.211 54.840 -0.611 0.000 0.745 862 L CB -0.252 41.238 42.059 -0.948 0.000 0.894 862 L HN 0.051 nan 8.230 nan 0.000 0.432 863 F N -1.687 118.053 119.950 -0.350 0.000 2.754 863 F HA 0.041 4.570 4.527 0.004 0.000 0.297 863 F C 2.254 177.799 175.800 -0.425 0.000 1.122 863 F CA 0.525 58.325 58.000 -0.333 0.000 1.400 863 F CB -0.220 38.629 39.000 -0.251 0.000 1.117 863 F HN 0.158 nan 8.300 nan 0.000 0.587 864 S N -0.085 115.353 115.700 -0.437 0.000 2.631 864 S HA 0.094 4.566 4.470 0.004 0.000 0.217 864 S C 0.880 175.259 174.600 -0.368 0.000 0.958 864 S CA -0.110 57.778 58.200 -0.520 0.000 0.920 864 S CB -0.808 61.786 63.200 -1.010 0.000 0.776 864 S HN 0.363 nan 8.310 nan 0.000 0.517 865 L N 0.486 121.482 121.223 -0.379 0.000 3.737 865 L HA -0.223 4.119 4.340 0.004 0.000 0.418 865 L C 1.080 177.824 176.870 -0.210 0.000 1.216 865 L CA 0.353 54.988 54.840 -0.341 0.000 0.915 865 L CB -2.225 39.571 42.059 -0.439 0.000 1.834 865 L HN 0.709 nan 8.230 nan 0.000 0.943 866 G N -1.096 107.596 108.800 -0.179 0.000 2.135 866 G HA2 -0.198 3.764 3.960 0.004 0.000 0.183 866 G HA3 -0.198 3.764 3.960 0.004 0.000 0.183 866 G C 0.165 175.060 174.900 -0.007 0.000 1.004 866 G CA 0.216 45.278 45.100 -0.064 0.000 0.677 866 G HN 0.643 nan 8.290 nan 0.000 0.512 867 S N -0.391 115.279 115.700 -0.051 0.000 2.593 867 S HA 0.610 5.083 4.470 0.004 0.000 0.269 867 S C 0.984 175.744 174.600 0.266 0.000 1.334 867 S CA 0.848 59.092 58.200 0.072 0.000 1.015 867 S CB 1.249 64.458 63.200 0.015 0.000 0.912 867 S HN 1.165 nan 8.310 nan 0.000 0.541 868 S N 3.132 118.979 115.700 0.246 0.000 2.548 868 S HA 0.418 4.890 4.470 0.004 0.000 0.277 868 S C -2.540 172.142 174.600 0.137 0.000 1.315 868 S CA -1.375 56.954 58.200 0.216 0.000 1.050 868 S CB 0.143 63.428 63.200 0.142 0.000 0.918 868 S HN 0.568 nan 8.310 nan 0.000 0.497 869 P HA 0.191 nan 4.420 nan 0.000 0.271 869 P C -1.081 175.841 177.300 -0.630 0.000 1.216 869 P CA 0.022 62.629 63.100 -0.821 0.000 0.776 869 P CB -0.112 30.964 31.700 -1.040 0.000 0.881 870 Y N 0.763 120.763 120.300 -0.500 0.000 2.983 870 Y HA -0.177 4.375 4.550 0.004 0.000 0.185 870 Y C -1.744 174.061 175.900 -0.157 0.000 1.476 870 Y CA -0.803 57.133 58.100 -0.272 0.000 0.866 870 Y CB -2.124 36.232 38.460 -0.173 0.000 1.331 870 Y HN 0.365 nan 8.280 nan 0.000 0.403 871 P HA 0.269 nan 4.420 nan 0.000 0.276 871 P C 1.151 178.469 177.300 0.030 0.000 1.243 871 P CA 1.380 64.499 63.100 0.031 0.000 0.768 871 P CB 1.438 33.184 31.700 0.075 0.000 0.856 872 G N 2.760 111.569 108.800 0.015 0.000 2.213 872 G HA2 -0.247 3.716 3.960 0.004 0.000 0.236 872 G HA3 -0.247 3.716 3.960 0.004 0.000 0.236 872 G C 0.127 175.022 174.900 -0.009 0.000 0.991 872 G CA -0.304 44.800 45.100 0.006 0.000 0.629 872 G HN 0.536 nan 8.290 nan 0.000 0.517 873 M N 3.108 122.701 119.600 -0.011 0.000 2.094 873 M HA 0.331 4.813 4.480 0.004 0.000 0.348 873 M C -2.045 174.191 176.300 -0.107 0.000 1.267 873 M CA -1.822 53.458 55.300 -0.033 0.000 1.125 873 M CB 1.042 33.653 32.600 0.018 0.000 1.527 873 M HN 0.035 nan 8.290 nan 0.000 0.447 874 P HA 0.069 nan 4.420 nan 0.000 0.271 874 P C -0.736 176.418 177.300 -0.244 0.000 1.218 874 P CA -0.317 62.696 63.100 -0.144 0.000 0.780 874 P CB 0.794 32.440 31.700 -0.091 0.000 0.901 875 V N 4.201 123.923 119.914 -0.320 0.000 2.372 875 V HA 0.176 4.298 4.120 0.004 0.000 0.261 875 V C 0.328 176.224 176.094 -0.330 0.000 1.055 875 V CA 0.621 62.637 62.300 -0.473 0.000 0.930 875 V CB -0.262 31.260 31.823 -0.502 0.000 1.031 875 V HN 0.775 nan 8.190 nan 0.000 0.479 876 D N 2.222 122.412 120.400 -0.351 0.000 2.825 876 D HA 0.201 4.843 4.640 0.004 0.000 0.327 876 D C 1.147 177.311 176.300 -0.227 0.000 1.277 876 D CA 0.080 53.946 54.000 -0.223 0.000 0.950 876 D CB 0.554 41.307 40.800 -0.080 0.000 1.438 876 D HN 0.274 nan 8.370 nan 0.000 0.526 877 S N -0.383 115.334 115.700 0.029 0.000 2.407 877 S HA -0.299 4.173 4.470 0.004 0.000 0.235 877 S C 1.469 176.096 174.600 0.046 0.000 1.036 877 S CA 1.452 59.733 58.200 0.135 0.000 1.013 877 S CB -0.562 62.703 63.200 0.109 0.000 0.820 877 S HN 0.479 nan 8.310 nan 0.000 0.476 878 K N 0.083 120.472 120.400 -0.019 0.000 2.097 878 K HA 0.096 4.418 4.320 0.004 0.000 0.205 878 K C 1.832 178.385 176.600 -0.078 0.000 1.050 878 K CA 1.345 57.604 56.287 -0.048 0.000 0.938 878 K CB -0.304 32.164 32.500 -0.053 0.000 0.718 878 K HN 0.500 nan 8.250 nan 0.000 0.442 879 F N 0.145 119.944 119.950 -0.251 0.000 2.163 879 F HA -0.138 4.392 4.527 0.004 0.000 0.297 879 F C 1.624 177.306 175.800 -0.196 0.000 1.094 879 F CA 1.186 58.991 58.000 -0.324 0.000 1.290 879 F CB -0.139 38.587 39.000 -0.456 0.000 1.017 879 F HN 0.006 nan 8.300 nan 0.000 0.483 880 Y N 0.365 120.634 120.300 -0.053 0.000 2.224 880 Y HA -0.217 4.335 4.550 0.004 0.000 0.289 880 Y C 2.631 178.505 175.900 -0.045 0.000 1.146 880 Y CA 1.334 59.430 58.100 -0.006 0.000 1.182 880 Y CB -0.348 38.256 38.460 0.241 0.000 0.983 880 Y HN -0.003 nan 8.280 nan 0.000 0.524 881 K N 0.975 121.417 120.400 0.070 0.000 2.155 881 K HA -0.186 4.136 4.320 0.004 0.000 0.203 881 K C 1.972 178.560 176.600 -0.020 0.000 1.052 881 K CA 1.586 57.877 56.287 0.007 0.000 0.948 881 K CB -0.111 32.388 32.500 -0.002 0.000 0.728 881 K HN 0.424 nan 8.250 nan 0.000 0.448 882 M N -0.542 118.979 119.600 -0.130 0.000 2.319 882 M HA -0.060 4.422 4.480 0.004 0.000 0.265 882 M C 1.485 177.794 176.300 0.014 0.000 1.068 882 M CA 1.174 56.427 55.300 -0.079 0.000 1.118 882 M CB -0.172 32.246 32.600 -0.302 0.000 1.395 882 M HN -0.105 nan 8.290 nan 0.000 0.435 883 I N 1.255 121.695 120.570 -0.217 0.000 2.163 883 I HA -0.155 4.017 4.170 0.004 0.000 0.240 883 I C 2.541 178.698 176.117 0.066 0.000 1.081 883 I CA 1.589 62.825 61.300 -0.108 0.000 1.353 883 I CB -1.344 36.496 38.000 -0.267 0.000 1.054 883 I HN 0.426 nan 8.210 nan 0.000 0.407 884 K N 1.466 121.903 120.400 0.062 0.000 2.009 884 K HA -0.188 4.134 4.320 0.004 0.000 0.210 884 K C 1.868 178.461 176.600 -0.012 0.000 1.049 884 K CA 1.620 57.892 56.287 -0.026 0.000 0.929 884 K CB -0.217 32.133 32.500 -0.251 0.000 0.714 884 K HN 0.227 nan 8.250 nan 0.000 0.440 885 E N -1.283 118.938 120.200 0.035 0.000 2.510 885 E HA -0.029 4.323 4.350 0.004 0.000 0.202 885 E C 0.504 177.025 176.600 -0.132 0.000 1.072 885 E CA 0.565 56.979 56.400 0.024 0.000 0.883 885 E CB 0.002 29.827 29.700 0.208 0.000 0.818 885 E HN 0.641 nan 8.360 nan 0.000 0.548 886 G N 0.288 109.062 108.800 -0.043 0.000 2.144 886 G HA2 -0.258 3.704 3.960 0.004 0.000 0.218 886 G HA3 -0.258 3.704 3.960 0.004 0.000 0.218 886 G C -0.072 174.747 174.900 -0.135 0.000 0.988 886 G CA -0.448 44.597 45.100 -0.092 0.000 0.659 886 G HN 0.160 nan 8.290 nan 0.000 0.522 887 F N 1.301 121.249 119.950 -0.004 0.000 2.418 887 F HA 0.752 5.281 4.527 0.004 0.000 0.341 887 F C 1.215 177.002 175.800 -0.020 0.000 1.120 887 F CA -0.111 57.884 58.000 -0.009 0.000 1.232 887 F CB 0.772 39.745 39.000 -0.045 0.000 1.175 887 F HN -0.029 nan 8.300 nan 0.000 0.569 888 R N 1.796 122.412 120.500 0.193 0.000 2.817 888 R HA 0.476 4.818 4.340 0.004 0.000 0.268 888 R C -0.754 175.617 176.300 0.118 0.000 1.027 888 R CA -1.165 54.967 56.100 0.053 0.000 0.928 888 R CB 1.485 31.876 30.300 0.151 0.000 1.228 888 R HN 0.620 nan 8.270 nan 0.000 0.469 889 M N 1.811 121.372 119.600 -0.064 0.000 2.245 889 M HA 0.167 4.649 4.480 0.004 0.000 0.330 889 M C -0.005 176.539 176.300 0.407 0.000 1.098 889 M CA -0.339 54.974 55.300 0.022 0.000 1.172 889 M CB 0.117 32.407 32.600 -0.518 0.000 1.467 889 M HN 0.235 nan 8.290 nan 0.000 0.454 890 L N 0.438 121.844 121.223 0.306 0.000 2.439 890 L HA 0.328 4.670 4.340 0.004 0.000 0.261 890 L C 0.697 177.542 176.870 -0.041 0.000 1.153 890 L CA -0.203 54.735 54.840 0.163 0.000 0.808 890 L CB -0.069 42.042 42.059 0.086 0.000 1.126 890 L HN 0.597 nan 8.230 nan 0.000 0.460 891 S N 1.246 116.434 115.700 -0.853 0.000 2.593 891 S HA 0.103 4.575 4.470 0.004 0.000 0.300 891 S C -2.085 172.321 174.600 -0.324 0.000 1.267 891 S CA -0.718 56.959 58.200 -0.872 0.000 1.065 891 S CB -0.214 62.438 63.200 -0.914 0.000 0.807 891 S HN 0.495 nan 8.310 nan 0.000 0.499 892 P HA 0.095 nan 4.420 nan 0.000 0.268 892 P C 0.508 177.649 177.300 -0.266 0.000 1.205 892 P CA -0.171 62.731 63.100 -0.330 0.000 0.771 892 P CB 0.336 31.766 31.700 -0.450 0.000 0.858 893 E N 0.964 120.995 120.200 -0.280 0.000 2.396 893 E HA -0.244 4.109 4.350 0.004 0.000 0.200 893 E C 0.277 176.620 176.600 -0.429 0.000 1.023 893 E CA 1.573 57.767 56.400 -0.345 0.000 0.857 893 E CB -0.536 28.935 29.700 -0.381 0.000 0.775 893 E HN 0.615 nan 8.360 nan 0.000 0.525 894 H N -0.273 118.715 119.070 -0.136 0.000 2.827 894 H HA 0.426 4.984 4.556 0.004 0.000 0.269 894 H C 0.134 175.465 175.328 0.005 0.000 1.031 894 H CA 0.001 56.017 56.048 -0.053 0.000 1.202 894 H CB 0.902 30.531 29.762 -0.222 0.000 1.511 894 H HN 0.246 nan 8.280 nan 0.000 0.517 895 A N 2.232 125.023 122.820 -0.048 0.000 2.450 895 A HA 0.285 4.608 4.320 0.004 0.000 0.255 895 A C -2.128 175.294 177.584 -0.270 0.000 1.096 895 A CA -1.102 50.723 52.037 -0.355 0.000 0.778 895 A CB 0.058 18.810 19.000 -0.413 0.000 1.031 895 A HN 0.079 nan 8.150 nan 0.000 0.494 896 P HA 0.359 nan 4.420 nan 0.000 0.276 896 P C 0.933 178.146 177.300 -0.144 0.000 1.252 896 P CA 0.203 63.201 63.100 -0.169 0.000 0.802 896 P CB 0.875 32.489 31.700 -0.143 0.000 1.035 897 A N 1.650 124.430 122.820 -0.066 0.000 1.892 897 A HA -0.239 4.083 4.320 0.004 0.000 0.218 897 A C 1.738 179.309 177.584 -0.020 0.000 1.188 897 A CA 1.631 53.660 52.037 -0.014 0.000 0.631 897 A CB -1.175 17.823 19.000 -0.002 0.000 0.822 897 A HN 0.671 nan 8.150 nan 0.000 0.447 898 E N -0.573 119.598 120.200 -0.050 0.000 2.204 898 E HA -0.160 4.192 4.350 0.004 0.000 0.194 898 E C 1.855 178.412 176.600 -0.072 0.000 0.989 898 E CA 1.080 57.450 56.400 -0.049 0.000 0.824 898 E CB -0.421 29.261 29.700 -0.030 0.000 0.756 898 E HN 0.570 nan 8.360 nan 0.000 0.477 899 M N 0.026 119.541 119.600 -0.141 0.000 2.236 899 M HA -0.072 4.410 4.480 0.004 0.000 0.266 899 M C 2.217 178.437 176.300 -0.133 0.000 1.070 899 M CA 0.951 56.132 55.300 -0.197 0.000 1.137 899 M CB -0.902 31.355 32.600 -0.573 0.000 1.378 899 M HN 0.077 nan 8.290 nan 0.000 0.426 900 Y N 2.345 122.489 120.300 -0.261 0.000 2.145 900 Y HA -0.244 4.308 4.550 0.004 0.000 0.286 900 Y C 1.863 177.644 175.900 -0.199 0.000 1.145 900 Y CA 1.624 59.601 58.100 -0.206 0.000 1.148 900 Y CB -0.654 37.725 38.460 -0.134 0.000 0.981 900 Y HN 0.267 nan 8.280 nan 0.000 0.507 901 D N 0.202 120.490 120.400 -0.185 0.000 2.133 901 D HA -0.247 4.396 4.640 0.004 0.000 0.192 901 D C 2.384 178.532 176.300 -0.254 0.000 1.001 901 D CA 2.151 56.003 54.000 -0.247 0.000 0.844 901 D CB -0.574 40.153 40.800 -0.122 0.000 0.944 901 D HN 0.437 nan 8.370 nan 0.000 0.447 902 I N 0.301 120.769 120.570 -0.169 0.000 2.076 902 I HA -0.313 3.859 4.170 0.004 0.000 0.237 902 I C 2.587 178.540 176.117 -0.273 0.000 1.059 902 I CA 0.958 62.179 61.300 -0.133 0.000 1.317 902 I CB -0.311 37.695 38.000 0.010 0.000 1.037 902 I HN -0.027 nan 8.210 nan 0.000 0.398 903 M N 0.350 119.727 119.600 -0.373 0.000 2.405 903 M HA -0.373 4.109 4.480 0.004 0.000 0.256 903 M C 2.356 177.923 176.300 -1.220 0.000 1.067 903 M CA 2.205 56.997 55.300 -0.848 0.000 1.073 903 M CB -0.681 31.377 32.600 -0.905 0.000 1.273 903 M HN 0.109 nan 8.290 nan 0.000 0.443 904 K N -0.357 119.472 120.400 -0.952 0.000 2.020 904 K HA -0.182 4.140 4.320 0.004 0.000 0.212 904 K C 2.046 178.433 176.600 -0.356 0.000 1.050 904 K CA 2.251 58.164 56.287 -0.623 0.000 0.929 904 K CB -0.633 31.543 32.500 -0.540 0.000 0.714 904 K HN 0.614 nan 8.250 nan 0.000 0.443 905 T N -0.902 113.479 114.554 -0.288 0.000 2.803 905 T HA -0.189 4.163 4.350 0.004 0.000 0.269 905 T C 2.218 176.842 174.700 -0.128 0.000 1.052 905 T CA 1.474 63.483 62.100 -0.153 0.000 1.136 905 T CB -0.949 67.853 68.868 -0.110 0.000 0.864 905 T HN 0.237 nan 8.240 nan 0.000 0.467 906 C N -0.008 119.157 119.300 -0.224 0.000 2.410 906 C HA 0.026 4.488 4.460 0.004 0.000 0.281 906 C C 1.954 176.894 174.990 -0.084 0.000 1.318 906 C CA -0.303 58.625 59.018 -0.149 0.000 1.776 906 C CB -1.611 26.027 27.740 -0.170 0.000 1.942 906 C HN 0.700 nan 8.230 nan 0.000 0.508 907 W N 0.867 121.984 121.300 -0.305 0.000 3.388 907 W HA 0.276 4.938 4.660 0.003 0.000 0.324 907 W C 0.681 177.137 176.519 -0.105 0.000 1.250 907 W CA -0.792 56.187 57.345 -0.610 0.000 1.809 907 W CB -1.235 27.791 29.460 -0.723 0.000 1.083 907 W HN 0.329 nan 8.180 nan 0.000 0.685 908 D N 0.481 121.005 120.400 0.208 0.000 2.525 908 D HA 0.058 4.700 4.640 0.004 0.000 0.235 908 D C 1.392 177.894 176.300 0.337 0.000 1.137 908 D CA 0.615 54.742 54.000 0.210 0.000 0.868 908 D CB 1.761 42.634 40.800 0.122 0.000 1.180 908 D HN 0.061 nan 8.370 nan 0.000 0.465 909 A N 4.327 127.305 122.820 0.263 0.000 1.865 909 A HA -0.184 4.138 4.320 0.004 0.000 0.217 909 A C 1.125 178.810 177.584 0.167 0.000 1.191 909 A CA 1.000 53.178 52.037 0.235 0.000 0.623 909 A CB -0.254 18.827 19.000 0.136 0.000 0.826 909 A HN 0.677 nan 8.150 nan 0.000 0.444 910 D N 0.019 120.491 120.400 0.120 0.000 2.402 910 D HA 0.114 4.756 4.640 0.004 0.000 0.268 910 D C -1.575 174.794 176.300 0.114 0.000 1.294 910 D CA -1.464 52.591 54.000 0.091 0.000 0.945 910 D CB 0.883 41.722 40.800 0.064 0.000 1.112 910 D HN 0.060 nan 8.370 nan 0.000 0.517 911 P HA -0.134 nan 4.420 nan 0.000 0.216 911 P C 1.430 178.786 177.300 0.094 0.000 1.150 911 P CA 0.868 64.037 63.100 0.116 0.000 0.843 911 P CB 0.210 31.962 31.700 0.087 0.000 0.787 912 L N -1.438 119.828 121.223 0.071 0.000 2.610 912 L HA -0.008 4.335 4.340 0.004 0.000 0.232 912 L C 1.956 178.853 176.870 0.044 0.000 1.149 912 L CA 0.935 55.809 54.840 0.056 0.000 0.872 912 L CB -0.363 41.724 42.059 0.046 0.000 0.992 912 L HN -0.068 nan 8.230 nan 0.000 0.447 913 K N -0.456 119.974 120.400 0.050 0.000 2.352 913 K HA 0.122 4.444 4.320 0.004 0.000 0.194 913 K C 0.578 177.195 176.600 0.029 0.000 1.038 913 K CA -0.174 56.135 56.287 0.036 0.000 1.023 913 K CB 0.479 33.002 32.500 0.038 0.000 0.840 913 K HN 0.193 nan 8.250 nan 0.000 0.519 914 R N 2.094 122.622 120.500 0.046 0.000 2.679 914 R HA 0.039 4.381 4.340 0.004 0.000 0.268 914 R C -2.299 173.989 176.300 -0.021 0.000 1.044 914 R CA -1.040 55.074 56.100 0.023 0.000 1.105 914 R CB 0.077 30.413 30.300 0.060 0.000 0.989 914 R HN 0.035 nan 8.270 nan 0.000 0.447 915 P HA 0.061 nan 4.420 nan 0.000 0.279 915 P C -0.722 176.488 177.300 -0.150 0.000 1.252 915 P CA -0.488 62.566 63.100 -0.078 0.000 0.811 915 P CB 1.086 32.744 31.700 -0.071 0.000 1.035 916 T N -1.608 112.873 114.554 -0.122 0.000 2.913 916 T HA 0.258 4.610 4.350 0.004 0.000 0.287 916 T C 1.087 175.689 174.700 -0.164 0.000 1.008 916 T CA -0.348 61.656 62.100 -0.159 0.000 1.067 916 T CB 0.037 68.866 68.868 -0.066 0.000 0.996 916 T HN 0.095 nan 8.240 nan 0.000 0.513 917 F N 0.525 120.432 119.950 -0.072 0.000 2.202 917 F HA 0.031 4.560 4.527 0.004 0.000 0.301 917 F C 2.604 178.348 175.800 -0.094 0.000 1.082 917 F CA 1.147 59.062 58.000 -0.142 0.000 1.313 917 F CB -0.510 38.402 39.000 -0.147 0.000 1.024 917 F HN 0.638 nan 8.300 nan 0.000 0.495 918 K N 0.321 120.787 120.400 0.111 0.000 2.044 918 K HA -0.258 4.064 4.320 0.004 0.000 0.210 918 K C 2.001 178.630 176.600 0.048 0.000 1.049 918 K CA 2.021 58.344 56.287 0.062 0.000 0.927 918 K CB -0.272 32.248 32.500 0.033 0.000 0.713 918 K HN 0.393 nan 8.250 nan 0.000 0.443 919 Q N 0.010 119.823 119.800 0.022 0.000 2.172 919 Q HA -0.070 4.272 4.340 0.004 0.000 0.200 919 Q C 2.141 178.160 176.000 0.032 0.000 0.964 919 Q CA 1.043 56.858 55.803 0.019 0.000 0.855 919 Q CB -0.010 28.724 28.738 -0.006 0.000 0.918 919 Q HN 0.369 nan 8.270 nan 0.000 0.444 920 I N -0.032 120.550 120.570 0.019 0.000 2.202 920 I HA -0.249 3.923 4.170 0.004 0.000 0.242 920 I C 2.195 178.385 176.117 0.121 0.000 1.091 920 I CA 0.769 62.100 61.300 0.052 0.000 1.368 920 I CB -0.438 37.546 38.000 -0.026 0.000 1.058 920 I HN 0.024 nan 8.210 nan 0.000 0.410 921 V N 0.700 120.678 119.914 0.106 0.000 2.250 921 V HA -0.368 3.755 4.120 0.004 0.000 0.250 921 V C 2.453 178.684 176.094 0.228 0.000 1.060 921 V CA 2.106 64.490 62.300 0.140 0.000 1.030 921 V CB -0.789 31.067 31.823 0.055 0.000 0.643 921 V HN 0.506 nan 8.190 nan 0.000 0.445 922 Q N -1.174 118.716 119.800 0.150 0.000 2.230 922 Q HA -0.042 4.300 4.340 0.004 0.000 0.202 922 Q C 2.303 178.371 176.000 0.112 0.000 0.963 922 Q CA 0.999 56.881 55.803 0.131 0.000 0.866 922 Q CB -0.077 28.712 28.738 0.085 0.000 0.931 922 Q HN 0.572 nan 8.270 nan 0.000 0.452 923 L N 0.200 121.487 121.223 0.106 0.000 2.093 923 L HA -0.179 4.163 4.340 0.004 0.000 0.208 923 L C 2.064 179.003 176.870 0.115 0.000 1.085 923 L CA 0.951 55.845 54.840 0.089 0.000 0.755 923 L CB -0.116 41.985 42.059 0.070 0.000 0.904 923 L HN 0.256 nan 8.230 nan 0.000 0.435 924 I N -1.019 119.661 120.570 0.184 0.000 2.353 924 I HA -0.224 3.948 4.170 0.004 0.000 0.248 924 I C 2.267 178.456 176.117 0.119 0.000 1.119 924 I CA 0.894 62.318 61.300 0.207 0.000 1.417 924 I CB -0.310 37.903 38.000 0.354 0.000 1.078 924 I HN 0.176 nan 8.210 nan 0.000 0.421 925 E N 1.665 121.937 120.200 0.121 0.000 2.515 925 E HA -0.101 4.251 4.350 0.004 0.000 0.201 925 E C 0.470 177.066 176.600 -0.006 0.000 1.071 925 E CA 0.549 56.943 56.400 -0.010 0.000 0.880 925 E CB 0.060 29.784 29.700 0.040 0.000 0.828 925 E HN 0.436 nan 8.360 nan 0.000 0.540 926 K N 0.971 121.386 120.400 0.025 0.000 2.778 926 K HA 0.213 4.535 4.320 0.004 0.000 0.238 926 K C -0.160 176.446 176.600 0.010 0.000 1.233 926 K CA -0.019 56.276 56.287 0.012 0.000 1.195 926 K CB 0.722 33.234 32.500 0.020 0.000 1.743 926 K HN -0.005 nan 8.250 nan 0.000 0.418 927 Q N 0.000 119.797 119.800 -0.004 0.000 2.315 927 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 927 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 927 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 927 Q HN 0.000 nan 8.270 nan 0.000 0.481