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 3itm_1_B DATA FIRST_RESID 579 DATA SEQUENCE DDEYTKLLHD GIQPVAAIDS NFASFTYTPR SLPEDDTSMA ILSMLQDMNF DATA SEQUENCE INNYKIDCPT LARFCLMVKK GYRDPPYHNW MHAFSVSHFC YLLYKNLELT DATA SEQUENCE NYLEDIEIFA LFISCMCHDL DHRGTNNSFQ VASKSVLAAL YSSEGSVMER DATA SEQUENCE HHFAQAIAIL NTHGCNIFDH FSRKDYQRML DLMRDIILAT DLAHHLRIFK DATA SEQUENCE DLQKMAEVGY DRNNKQHHRL LLCLLMTSCD LSDQTKGWKT TRKIAELIYK DATA SEQUENCE EFFSQXXXEK AMGNRPMEMM DREKAYIPEL QISFMEHIAM PIYKLLQDLF DATA SEQUENCE PKAAELYERV ASNREHWTKV S 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 579 D HA 0.000 nan 4.640 nan 0.000 0.175 579 D C 0.000 176.370 176.300 0.116 0.000 2.045 579 D CA 0.000 54.037 54.000 0.062 0.000 0.868 579 D CB 0.000 40.803 40.800 0.005 0.000 0.688 580 D N 0.949 121.390 120.400 0.068 0.000 2.149 580 D HA -0.107 4.551 4.640 0.030 0.000 0.201 580 D C 1.490 177.829 176.300 0.065 0.000 0.972 580 D CA 1.485 55.523 54.000 0.063 0.000 0.835 580 D CB 0.119 40.939 40.800 0.034 0.000 0.966 580 D HN 0.660 nan 8.370 nan 0.000 0.476 581 E N -0.927 119.308 120.200 0.057 0.000 2.285 581 E HA -0.186 4.182 4.350 0.030 0.000 0.194 581 E C 2.043 178.682 176.600 0.065 0.000 0.997 581 E CA 0.409 56.835 56.400 0.043 0.000 0.845 581 E CB -0.797 28.913 29.700 0.017 0.000 0.782 581 E HN 0.413 nan 8.360 nan 0.000 0.491 582 Y N 2.329 122.618 120.300 -0.018 0.000 2.373 582 Y HA -0.079 4.488 4.550 0.029 0.000 0.293 582 Y C 2.138 178.028 175.900 -0.016 0.000 1.129 582 Y CA 1.611 59.698 58.100 -0.023 0.000 1.226 582 Y CB -0.035 38.405 38.460 -0.032 0.000 1.000 582 Y HN -0.093 nan 8.280 nan 0.000 0.549 583 T N 0.559 115.103 114.554 -0.017 0.000 2.896 583 T HA -0.116 4.251 4.350 0.030 0.000 0.263 583 T C 1.844 176.555 174.700 0.020 0.000 1.050 583 T CA 1.414 63.497 62.100 -0.029 0.000 1.140 583 T CB -0.152 68.796 68.868 0.132 0.000 0.877 583 T HN 0.366 nan 8.240 nan 0.000 0.457 584 K N 0.893 121.303 120.400 0.017 0.000 2.057 584 K HA 0.003 4.341 4.320 0.030 0.000 0.206 584 K C 2.135 178.715 176.600 -0.034 0.000 1.050 584 K CA 1.074 57.375 56.287 0.023 0.000 0.935 584 K CB -0.252 32.256 32.500 0.013 0.000 0.715 584 K HN 0.292 nan 8.250 nan 0.000 0.439 585 L N 1.046 122.205 121.223 -0.107 0.000 2.056 585 L HA -0.163 4.195 4.340 0.030 0.000 0.207 585 L C 2.551 179.295 176.870 -0.210 0.000 1.078 585 L CA 0.781 55.542 54.840 -0.132 0.000 0.749 585 L CB -0.418 41.567 42.059 -0.123 0.000 0.901 585 L HN 0.251 nan 8.230 nan 0.000 0.433 586 L N -0.738 120.247 121.223 -0.397 0.000 2.012 586 L HA -0.263 4.095 4.340 0.030 0.000 0.210 586 L C 2.759 179.444 176.870 -0.308 0.000 1.073 586 L CA 1.563 56.133 54.840 -0.451 0.000 0.748 586 L CB -0.869 40.770 42.059 -0.699 0.000 0.891 586 L HN 0.448 nan 8.230 nan 0.000 0.431 587 H N -1.048 117.945 119.070 -0.129 0.000 2.482 587 H HA -0.058 4.516 4.556 0.029 0.000 0.286 587 H C 1.713 177.005 175.328 -0.060 0.000 1.017 587 H CA 0.834 56.835 56.048 -0.078 0.000 1.322 587 H CB 0.185 29.909 29.762 -0.064 0.000 1.426 587 H HN 0.322 nan 8.280 nan 0.000 0.546 588 D N 0.133 120.561 120.400 0.047 0.000 2.162 588 D HA 0.046 4.704 4.640 0.030 0.000 0.203 588 D C 1.312 177.607 176.300 -0.008 0.000 0.967 588 D CA 1.105 55.113 54.000 0.013 0.000 0.840 588 D CB 0.122 40.921 40.800 -0.002 0.000 0.972 588 D HN 0.484 nan 8.370 nan 0.000 0.482 589 G N 0.312 109.094 108.800 -0.030 0.000 2.855 589 G HA2 -0.265 3.713 3.960 0.030 0.000 0.352 589 G HA3 -0.265 3.713 3.960 0.030 0.000 0.352 589 G C -0.135 174.752 174.900 -0.023 0.000 1.415 589 G CA -0.380 44.703 45.100 -0.029 0.000 0.871 589 G HN 0.214 nan 8.290 nan 0.000 0.543 590 I N 1.244 121.803 120.570 -0.017 0.000 2.441 590 I HA 0.169 4.357 4.170 0.030 0.000 0.287 590 I C 0.506 176.608 176.117 -0.025 0.000 1.049 590 I CA -0.436 60.855 61.300 -0.014 0.000 1.381 590 I CB 1.194 39.192 38.000 -0.004 0.000 1.409 590 I HN 0.354 nan 8.210 nan 0.000 0.523 591 Q N 7.419 127.197 119.800 -0.037 0.000 2.235 591 Q HA 0.399 4.757 4.340 0.030 0.000 0.250 591 Q C -2.282 173.674 176.000 -0.073 0.000 0.909 591 Q CA -2.028 53.742 55.803 -0.056 0.000 0.910 591 Q CB 1.111 29.808 28.738 -0.068 0.000 1.223 591 Q HN 0.334 nan 8.270 nan 0.000 0.432 592 P HA 0.060 nan 4.420 nan 0.000 0.280 592 P C 0.866 178.096 177.300 -0.118 0.000 1.244 592 P CA -0.235 62.824 63.100 -0.069 0.000 0.784 592 P CB 1.081 32.755 31.700 -0.044 0.000 0.913 593 V N 3.416 123.258 119.914 -0.121 0.000 2.370 593 V HA -0.324 3.814 4.120 0.030 0.000 0.252 593 V C 2.308 178.286 176.094 -0.194 0.000 1.068 593 V CA 2.957 65.130 62.300 -0.211 0.000 1.061 593 V CB -1.234 30.582 31.823 -0.010 0.000 0.656 593 V HN 0.729 nan 8.190 nan 0.000 0.455 594 A N -1.293 121.484 122.820 -0.070 0.000 2.168 594 A HA 0.238 4.576 4.320 0.030 0.000 0.215 594 A C 2.111 179.662 177.584 -0.055 0.000 1.152 594 A CA 1.378 53.397 52.037 -0.031 0.000 0.716 594 A CB -0.384 18.615 19.000 -0.002 0.000 0.794 594 A HN 0.683 nan 8.150 nan 0.000 0.465 595 A N -0.603 122.162 122.820 -0.093 0.000 2.220 595 A HA 0.324 4.662 4.320 0.030 0.000 0.211 595 A C 1.783 179.300 177.584 -0.110 0.000 1.176 595 A CA 0.349 52.338 52.037 -0.079 0.000 0.834 595 A CB -0.311 18.649 19.000 -0.066 0.000 0.868 595 A HN 0.442 nan 8.150 nan 0.000 0.488 596 I N -0.712 119.730 120.570 -0.214 0.000 2.233 596 I HA -0.019 4.169 4.170 0.030 0.000 0.243 596 I C 0.346 176.406 176.117 -0.096 0.000 1.093 596 I CA 1.003 62.150 61.300 -0.255 0.000 1.380 596 I CB 0.189 37.788 38.000 -0.669 0.000 1.067 596 I HN 0.233 nan 8.210 nan 0.000 0.413 597 D N -0.841 119.522 120.400 -0.063 0.000 2.746 597 D HA 0.020 4.678 4.640 0.030 0.000 0.211 597 D C 0.497 176.843 176.300 0.077 0.000 1.242 597 D CA 0.130 54.176 54.000 0.076 0.000 0.790 597 D CB 1.462 42.393 40.800 0.219 0.000 1.744 597 D HN 0.025 nan 8.370 nan 0.000 0.520 598 S N 2.263 118.011 115.700 0.080 0.000 2.493 598 S HA -0.122 4.366 4.470 0.030 0.000 0.243 598 S C 1.018 175.674 174.600 0.093 0.000 0.991 598 S CA 0.790 59.033 58.200 0.072 0.000 0.957 598 S CB -0.071 63.164 63.200 0.059 0.000 0.756 598 S HN 0.551 nan 8.310 nan 0.000 0.521 599 N N -0.788 117.990 118.700 0.129 0.000 2.204 599 N HA 0.223 4.981 4.740 0.030 0.000 0.219 599 N C 0.417 175.968 175.510 0.069 0.000 1.151 599 N CA -0.202 52.933 53.050 0.142 0.000 0.867 599 N CB 0.015 38.639 38.487 0.228 0.000 1.043 599 N HN 0.327 nan 8.380 nan 0.000 0.516 600 F N 1.964 121.772 119.950 -0.237 0.000 2.192 600 F HA -0.105 4.441 4.527 0.031 0.000 0.301 600 F C 1.847 177.607 175.800 -0.066 0.000 1.079 600 F CA 1.230 58.924 58.000 -0.511 0.000 1.303 600 F CB 0.112 38.933 39.000 -0.298 0.000 1.024 600 F HN 0.031 nan 8.300 nan 0.000 0.494 601 A N -1.093 121.779 122.820 0.088 0.000 2.460 601 A HA 0.342 4.679 4.320 0.030 0.000 0.258 601 A C 0.773 178.253 177.584 -0.173 0.000 1.300 601 A CA 0.342 52.366 52.037 -0.021 0.000 0.913 601 A CB -0.592 18.397 19.000 -0.018 0.000 1.031 601 A HN 0.184 nan 8.150 nan 0.000 0.512 602 S N -1.320 114.344 115.700 -0.059 0.000 2.565 602 S HA 0.517 5.005 4.470 0.030 0.000 0.290 602 S C 0.581 175.202 174.600 0.036 0.000 1.150 602 S CA -0.508 57.650 58.200 -0.070 0.000 1.058 602 S CB 0.144 63.371 63.200 0.045 0.000 1.032 602 S HN 0.229 nan 8.310 nan 0.000 0.510 603 F N 2.521 122.493 119.950 0.037 0.000 2.287 603 F HA -0.067 4.480 4.527 0.032 0.000 0.301 603 F C 2.798 178.672 175.800 0.123 0.000 1.069 603 F CA 1.678 59.721 58.000 0.072 0.000 1.372 603 F CB -1.314 37.709 39.000 0.037 0.000 1.056 603 F HN 0.799 nan 8.300 nan 0.000 0.523 604 T N -3.530 111.192 114.554 0.281 0.000 3.085 604 T HA -0.148 4.219 4.350 0.030 0.000 0.263 604 T C 0.714 175.533 174.700 0.198 0.000 1.127 604 T CA 0.080 62.301 62.100 0.203 0.000 1.103 604 T CB -0.953 68.005 68.868 0.151 0.000 0.921 604 T HN 0.161 nan 8.240 nan 0.000 0.510 605 Y N 3.922 124.301 120.300 0.131 0.000 2.425 605 Y HA 0.350 4.918 4.550 0.030 0.000 0.331 605 Y C 0.274 176.223 175.900 0.082 0.000 1.157 605 Y CA -0.577 57.583 58.100 0.101 0.000 1.372 605 Y CB 0.633 39.152 38.460 0.097 0.000 1.253 605 Y HN 0.187 nan 8.280 nan 0.000 0.536 606 T N 6.704 120.855 114.554 -0.671 0.000 2.874 606 T HA 0.277 4.645 4.350 0.030 0.000 0.321 606 T C -1.992 172.297 174.700 -0.686 0.000 1.075 606 T CA -2.046 59.782 62.100 -0.454 0.000 0.966 606 T CB 1.309 70.027 68.868 -0.251 0.000 1.001 606 T HN 0.547 nan 8.240 nan 0.000 0.476 607 P HA -0.106 nan 4.420 nan 0.000 0.221 607 P C 1.183 178.483 177.300 0.000 0.000 1.145 607 P CA 0.664 63.613 63.100 -0.251 0.000 0.795 607 P CB 0.261 31.748 31.700 -0.356 0.000 0.775 608 R N -0.141 120.318 120.500 -0.069 0.000 2.328 608 R HA 0.067 4.425 4.340 0.030 0.000 0.207 608 R C 1.664 177.944 176.300 -0.033 0.000 1.056 608 R CA 0.684 56.773 56.100 -0.018 0.000 1.016 608 R CB -0.282 29.993 30.300 -0.041 0.000 0.872 608 R HN 0.192 nan 8.270 nan 0.000 0.471 609 S N 0.310 115.961 115.700 -0.081 0.000 2.575 609 S HA 0.059 4.546 4.470 0.030 0.000 0.215 609 S C 0.218 174.819 174.600 0.001 0.000 0.966 609 S CA -0.288 57.875 58.200 -0.061 0.000 0.911 609 S CB 0.172 63.300 63.200 -0.120 0.000 0.780 609 S HN 0.108 nan 8.310 nan 0.000 0.514 610 L N 3.568 124.823 121.223 0.053 0.000 2.331 610 L HA 0.386 4.744 4.340 0.030 0.000 0.278 610 L C -2.593 174.282 176.870 0.008 0.000 1.106 610 L CA -2.048 52.848 54.840 0.092 0.000 0.824 610 L CB 0.096 42.279 42.059 0.208 0.000 1.142 610 L HN -0.121 nan 8.230 nan 0.000 0.443 611 P HA -0.011 nan 4.420 nan 0.000 0.266 611 P C 0.233 177.508 177.300 -0.042 0.000 1.195 611 P CA 0.101 63.195 63.100 -0.011 0.000 0.768 611 P CB 0.530 32.230 31.700 -0.000 0.000 0.838 612 E N 1.690 121.874 120.200 -0.027 0.000 2.171 612 E HA -0.271 4.096 4.350 0.030 0.000 0.197 612 E C 0.857 177.452 176.600 -0.007 0.000 0.997 612 E CA 1.432 57.825 56.400 -0.011 0.000 0.810 612 E CB -0.099 29.626 29.700 0.041 0.000 0.738 612 E HN 0.383 nan 8.360 nan 0.000 0.467 613 D N 0.335 120.729 120.400 -0.011 0.000 2.263 613 D HA -0.115 4.543 4.640 0.030 0.000 0.208 613 D C 0.705 176.994 176.300 -0.018 0.000 0.971 613 D CA 0.839 54.833 54.000 -0.011 0.000 0.867 613 D CB -0.060 40.736 40.800 -0.006 0.000 0.929 613 D HN 0.219 nan 8.370 nan 0.000 0.492 614 D N -1.295 119.085 120.400 -0.034 0.000 2.369 614 D HA -0.009 4.649 4.640 0.030 0.000 0.211 614 D C 1.879 178.140 176.300 -0.065 0.000 1.077 614 D CA 0.323 54.303 54.000 -0.034 0.000 0.842 614 D CB 0.175 40.962 40.800 -0.022 0.000 0.947 614 D HN 0.239 nan 8.370 nan 0.000 0.509 615 T N -2.859 111.619 114.554 -0.128 0.000 2.951 615 T HA -0.036 4.332 4.350 0.030 0.000 0.268 615 T C 2.077 176.820 174.700 0.072 0.000 1.073 615 T CA 0.832 62.748 62.100 -0.306 0.000 1.134 615 T CB -0.020 68.520 68.868 -0.547 0.000 0.884 615 T HN -0.166 nan 8.240 nan 0.000 0.479 616 S N 1.101 116.870 115.700 0.115 0.000 2.355 616 S HA 0.045 4.532 4.470 0.030 0.000 0.222 616 S C 1.980 176.671 174.600 0.151 0.000 1.031 616 S CA 1.316 59.606 58.200 0.150 0.000 0.993 616 S CB -0.504 62.722 63.200 0.043 0.000 0.859 616 S HN 0.565 nan 8.310 nan 0.000 0.453 617 M N 1.627 121.278 119.600 0.084 0.000 2.106 617 M HA -0.186 4.312 4.480 0.030 0.000 0.259 617 M C 2.043 178.402 176.300 0.099 0.000 1.068 617 M CA 2.019 57.357 55.300 0.064 0.000 1.100 617 M CB -0.547 32.062 32.600 0.015 0.000 1.351 617 M HN 0.339 nan 8.290 nan 0.000 0.404 618 A N 0.914 123.824 122.820 0.150 0.000 1.930 618 A HA -0.093 4.245 4.320 0.030 0.000 0.217 618 A C 1.948 179.761 177.584 0.381 0.000 1.175 618 A CA 1.141 53.320 52.037 0.237 0.000 0.627 618 A CB -0.677 18.573 19.000 0.417 0.000 0.815 618 A HN 0.565 nan 8.150 nan 0.000 0.443 619 I N 0.475 121.338 120.570 0.489 0.000 2.118 619 I HA -0.266 3.922 4.170 0.030 0.000 0.241 619 I C 2.492 178.822 176.117 0.356 0.000 1.070 619 I CA 1.448 63.076 61.300 0.547 0.000 1.327 619 I CB -1.384 36.977 38.000 0.602 0.000 1.034 619 I HN 0.320 nan 8.210 nan 0.000 0.405 620 L N -0.328 121.044 121.223 0.248 0.000 2.083 620 L HA -0.201 4.157 4.340 0.030 0.000 0.209 620 L C 2.630 179.545 176.870 0.074 0.000 1.083 620 L CA 1.168 56.100 54.840 0.154 0.000 0.752 620 L CB -0.833 41.296 42.059 0.116 0.000 0.899 620 L HN 0.182 nan 8.230 nan 0.000 0.433 621 S N -0.330 115.396 115.700 0.043 0.000 2.383 621 S HA -0.144 4.344 4.470 0.030 0.000 0.229 621 S C 2.024 176.581 174.600 -0.071 0.000 1.030 621 S CA 1.413 59.589 58.200 -0.039 0.000 1.002 621 S CB -0.130 62.996 63.200 -0.123 0.000 0.829 621 S HN 0.317 nan 8.310 nan 0.000 0.467 622 M N 0.328 119.885 119.600 -0.071 0.000 2.156 622 M HA -0.012 4.486 4.480 0.030 0.000 0.264 622 M C 1.941 178.132 176.300 -0.181 0.000 1.067 622 M CA 1.222 56.384 55.300 -0.229 0.000 1.131 622 M CB -0.481 32.017 32.600 -0.171 0.000 1.368 622 M HN 0.262 nan 8.290 nan 0.000 0.416 623 L N -0.018 121.123 121.223 -0.136 0.000 2.093 623 L HA -0.229 4.128 4.340 0.030 0.000 0.208 623 L C 2.665 179.491 176.870 -0.073 0.000 1.085 623 L CA 1.348 56.126 54.840 -0.104 0.000 0.755 623 L CB -0.625 41.454 42.059 0.034 0.000 0.904 623 L HN 0.412 nan 8.230 nan 0.000 0.435 624 Q N 0.451 120.223 119.800 -0.046 0.000 2.016 624 Q HA -0.286 4.072 4.340 0.030 0.000 0.200 624 Q C 1.797 177.747 176.000 -0.083 0.000 0.978 624 Q CA 2.298 58.072 55.803 -0.048 0.000 0.833 624 Q CB -0.143 28.582 28.738 -0.022 0.000 0.895 624 Q HN 0.405 nan 8.270 nan 0.000 0.427 625 D N -0.497 119.870 120.400 -0.055 0.000 2.219 625 D HA -0.091 4.566 4.640 0.030 0.000 0.205 625 D C 1.619 177.883 176.300 -0.059 0.000 0.970 625 D CA 0.963 54.965 54.000 0.004 0.000 0.851 625 D CB 0.065 40.944 40.800 0.132 0.000 0.943 625 D HN 0.358 nan 8.370 nan 0.000 0.488 626 M N -0.716 118.739 119.600 -0.242 0.000 2.618 626 M HA 0.049 4.547 4.480 0.030 0.000 0.240 626 M C 0.575 176.392 176.300 -0.805 0.000 1.123 626 M CA 0.273 55.142 55.300 -0.718 0.000 1.060 626 M CB 0.043 32.021 32.600 -1.037 0.000 1.535 626 M HN -0.001 nan 8.290 nan 0.000 0.507 627 N N -1.260 117.179 118.700 -0.435 0.000 2.948 627 N HA -0.215 4.543 4.740 0.030 0.000 0.239 627 N C 0.255 175.589 175.510 -0.293 0.000 0.954 627 N CA 0.753 53.612 53.050 -0.319 0.000 0.941 627 N CB -1.713 36.614 38.487 -0.267 0.000 1.101 627 N HN 0.426 nan 8.380 nan 0.000 0.579 628 F N 0.161 119.997 119.950 -0.190 0.000 2.259 628 F HA 0.134 4.678 4.527 0.029 0.000 0.298 628 F C 2.156 177.897 175.800 -0.098 0.000 1.088 628 F CA 0.836 58.709 58.000 -0.211 0.000 1.358 628 F CB -0.073 38.664 39.000 -0.438 0.000 1.040 628 F HN 0.160 nan 8.300 nan 0.000 0.505 629 I N 0.002 120.631 120.570 0.097 0.000 2.163 629 I HA -0.317 3.871 4.170 0.030 0.000 0.240 629 I C 2.440 178.608 176.117 0.085 0.000 1.081 629 I CA 1.389 62.747 61.300 0.097 0.000 1.353 629 I CB -0.668 37.369 38.000 0.062 0.000 1.054 629 I HN 0.231 nan 8.210 nan 0.000 0.407 630 N N 1.311 120.027 118.700 0.027 0.000 2.043 630 N HA -0.277 4.481 4.740 0.030 0.000 0.193 630 N C 1.770 177.272 175.510 -0.012 0.000 1.037 630 N CA 2.207 55.259 53.050 0.003 0.000 0.851 630 N CB -0.164 38.305 38.487 -0.030 0.000 1.027 630 N HN 0.261 nan 8.380 nan 0.000 0.422 631 N N -0.403 118.252 118.700 -0.074 0.000 2.188 631 N HA -0.144 4.614 4.740 0.030 0.000 0.184 631 N C 0.851 176.239 175.510 -0.202 0.000 1.018 631 N CA 1.401 54.335 53.050 -0.194 0.000 0.858 631 N CB -0.181 38.105 38.487 -0.335 0.000 0.989 631 N HN 0.356 nan 8.380 nan 0.000 0.426 632 Y N 0.378 120.745 120.300 0.112 0.000 2.461 632 Y HA 0.272 4.839 4.550 0.029 0.000 0.277 632 Y C 0.022 176.052 175.900 0.217 0.000 1.182 632 Y CA -0.405 57.814 58.100 0.199 0.000 1.276 632 Y CB 0.222 38.883 38.460 0.334 0.000 1.087 632 Y HN -0.107 nan 8.280 nan 0.000 0.519 633 K N 0.678 121.217 120.400 0.233 0.000 3.156 633 K HA -0.234 4.104 4.320 0.030 0.000 0.266 633 K C -0.526 176.213 176.600 0.231 0.000 0.966 633 K CA 0.451 56.840 56.287 0.171 0.000 0.719 633 K CB -2.093 30.466 32.500 0.099 0.000 1.333 633 K HN 0.436 nan 8.250 nan 0.000 0.468 634 I N 1.467 122.181 120.570 0.240 0.000 2.587 634 I HA -0.050 4.137 4.170 0.030 0.000 0.284 634 I C 0.921 177.125 176.117 0.145 0.000 1.134 634 I CA -0.188 61.238 61.300 0.210 0.000 1.410 634 I CB 0.260 38.369 38.000 0.182 0.000 1.392 634 I HN 0.152 nan 8.210 nan 0.000 0.545 635 D N 4.895 125.379 120.400 0.140 0.000 2.487 635 D HA -0.013 4.645 4.640 0.030 0.000 0.243 635 D C 0.745 177.086 176.300 0.068 0.000 1.154 635 D CA 0.075 54.134 54.000 0.098 0.000 0.876 635 D CB 0.870 41.725 40.800 0.093 0.000 1.161 635 D HN 0.566 nan 8.370 nan 0.000 0.478 636 C N 4.937 124.272 119.300 0.058 0.000 2.486 636 C HA 0.020 4.497 4.460 0.030 0.000 0.279 636 C C -0.448 174.573 174.990 0.051 0.000 1.302 636 C CA 0.112 59.161 59.018 0.051 0.000 1.720 636 C CB -1.135 26.622 27.740 0.029 0.000 2.030 636 C HN 0.731 nan 8.230 nan 0.000 0.490 637 P HA -0.112 nan 4.420 nan 0.000 0.216 637 P C 1.498 178.884 177.300 0.142 0.000 1.153 637 P CA 1.946 65.103 63.100 0.094 0.000 0.858 637 P CB -0.288 31.464 31.700 0.087 0.000 0.789 638 T N -0.258 114.340 114.554 0.073 0.000 2.737 638 T HA -0.127 4.240 4.350 0.030 0.000 0.265 638 T C 1.664 176.409 174.700 0.075 0.000 1.038 638 T CA 0.918 63.038 62.100 0.034 0.000 1.144 638 T CB -0.914 67.936 68.868 -0.030 0.000 0.866 638 T HN -0.008 nan 8.240 nan 0.000 0.434 639 L N 1.349 122.622 121.223 0.082 0.000 2.131 639 L HA 0.090 4.448 4.340 0.030 0.000 0.210 639 L C 2.523 179.513 176.870 0.200 0.000 1.092 639 L CA 1.598 56.521 54.840 0.138 0.000 0.759 639 L CB -1.033 41.099 42.059 0.123 0.000 0.903 639 L HN 0.226 nan 8.230 nan 0.000 0.435 640 A N -0.532 122.388 122.820 0.167 0.000 1.873 640 A HA -0.189 4.148 4.320 0.030 0.000 0.215 640 A C 2.418 180.121 177.584 0.197 0.000 1.186 640 A CA 1.593 53.735 52.037 0.176 0.000 0.616 640 A CB -0.472 18.614 19.000 0.143 0.000 0.823 640 A HN 0.454 nan 8.150 nan 0.000 0.442 641 R N -1.829 118.792 120.500 0.202 0.000 2.081 641 R HA -0.121 4.237 4.340 0.030 0.000 0.235 641 R C 2.012 178.328 176.300 0.027 0.000 1.131 641 R CA 1.612 57.746 56.100 0.057 0.000 0.960 641 R CB -0.539 29.733 30.300 -0.046 0.000 0.856 641 R HN 0.601 nan 8.270 nan 0.000 0.436 642 F N 0.991 120.916 119.950 -0.042 0.000 2.069 642 F HA -0.307 4.238 4.527 0.029 0.000 0.298 642 F C 2.509 178.287 175.800 -0.036 0.000 1.113 642 F CA 1.685 59.648 58.000 -0.062 0.000 1.214 642 F CB -0.801 38.148 39.000 -0.085 0.000 0.978 642 F HN 0.093 nan 8.300 nan 0.000 0.474 643 C N 0.475 119.780 119.300 0.008 0.000 2.429 643 C HA -0.119 4.358 4.460 0.030 0.000 0.277 643 C C 2.679 177.520 174.990 -0.249 0.000 1.262 643 C CA 0.903 59.868 59.018 -0.088 0.000 1.733 643 C CB -1.702 26.139 27.740 0.167 0.000 2.010 643 C HN 0.567 nan 8.230 nan 0.000 0.483 644 L N 0.472 121.600 121.223 -0.158 0.000 2.042 644 L HA -0.090 4.268 4.340 0.030 0.000 0.210 644 L C 2.542 179.254 176.870 -0.264 0.000 1.076 644 L CA 2.217 56.941 54.840 -0.193 0.000 0.749 644 L CB -1.089 40.926 42.059 -0.072 0.000 0.893 644 L HN 0.362 nan 8.230 nan 0.000 0.432 645 M N -1.143 118.297 119.600 -0.267 0.000 2.132 645 M HA -0.130 4.368 4.480 0.030 0.000 0.263 645 M C 2.208 178.311 176.300 -0.328 0.000 1.065 645 M CA 1.749 56.888 55.300 -0.269 0.000 1.122 645 M CB -0.318 32.137 32.600 -0.242 0.000 1.365 645 M HN 0.199 nan 8.290 nan 0.000 0.411 646 V N -1.466 118.173 119.914 -0.459 0.000 2.295 646 V HA -0.269 3.869 4.120 0.030 0.000 0.246 646 V C 2.203 178.153 176.094 -0.241 0.000 1.049 646 V CA 2.342 64.430 62.300 -0.354 0.000 1.024 646 V CB -1.374 30.254 31.823 -0.325 0.000 0.648 646 V HN 0.600 nan 8.190 nan 0.000 0.447 647 K N 0.615 120.676 120.400 -0.565 0.000 2.074 647 K HA -0.273 4.065 4.320 0.030 0.000 0.209 647 K C 2.412 178.833 176.600 -0.298 0.000 1.048 647 K CA 2.166 57.942 56.287 -0.851 0.000 0.926 647 K CB -0.301 31.458 32.500 -1.235 0.000 0.713 647 K HN 0.608 nan 8.250 nan 0.000 0.444 648 K N -0.341 119.911 120.400 -0.246 0.000 2.296 648 K HA -0.055 4.283 4.320 0.030 0.000 0.200 648 K C 1.694 178.247 176.600 -0.080 0.000 1.048 648 K CA 1.263 57.465 56.287 -0.141 0.000 0.966 648 K CB 0.065 32.475 32.500 -0.151 0.000 0.754 648 K HN 0.304 nan 8.250 nan 0.000 0.466 649 G N -0.111 108.626 108.800 -0.104 0.000 2.683 649 G HA2 -0.074 3.904 3.960 0.030 0.000 0.213 649 G HA3 -0.074 3.904 3.960 0.030 0.000 0.213 649 G C 0.018 174.830 174.900 -0.146 0.000 1.142 649 G CA -0.223 44.798 45.100 -0.131 0.000 0.793 649 G HN 0.165 nan 8.290 nan 0.000 0.534 650 Y N 1.701 122.009 120.300 0.014 0.000 2.610 650 Y HA 0.170 4.738 4.550 0.029 0.000 0.332 650 Y C 1.543 177.482 175.900 0.065 0.000 1.201 650 Y CA -0.138 58.012 58.100 0.084 0.000 1.465 650 Y CB 0.575 39.142 38.460 0.178 0.000 1.283 650 Y HN -0.024 nan 8.280 nan 0.000 0.563 651 R N 1.619 122.246 120.500 0.211 0.000 2.652 651 R HA 0.069 4.427 4.340 0.030 0.000 0.272 651 R C -0.395 176.027 176.300 0.203 0.000 1.162 651 R CA -0.211 55.987 56.100 0.163 0.000 1.199 651 R CB 0.273 30.650 30.300 0.129 0.000 1.166 651 R HN 0.668 nan 8.270 nan 0.000 0.597 652 D N -0.015 120.469 120.400 0.140 0.000 3.010 652 D HA 0.190 4.848 4.640 0.030 0.000 0.347 652 D C -2.186 174.177 176.300 0.104 0.000 1.340 652 D CA -1.458 52.615 54.000 0.122 0.000 0.858 652 D CB 0.040 40.895 40.800 0.092 0.000 1.111 652 D HN 0.191 nan 8.370 nan 0.000 0.482 653 P HA 0.242 nan 4.420 nan 0.000 0.274 653 P C -1.847 175.514 177.300 0.101 0.000 1.256 653 P CA -1.100 62.069 63.100 0.115 0.000 0.795 653 P CB 0.854 32.649 31.700 0.158 0.000 1.038 654 P HA -0.169 nan 4.420 nan 0.000 0.216 654 P C 1.251 178.621 177.300 0.116 0.000 1.150 654 P CA 1.581 64.743 63.100 0.103 0.000 0.843 654 P CB -0.165 31.603 31.700 0.112 0.000 0.787 655 Y N -1.733 118.543 120.300 -0.040 0.000 2.583 655 Y HA 0.184 4.753 4.550 0.032 0.000 0.270 655 Y C 0.960 176.699 175.900 -0.267 0.000 1.113 655 Y CA 0.478 58.478 58.100 -0.167 0.000 1.307 655 Y CB -0.574 37.724 38.460 -0.269 0.000 1.369 655 Y HN -0.171 nan 8.280 nan 0.000 0.506 656 H N 2.253 121.162 119.070 -0.268 0.000 3.680 656 H HA 0.154 4.728 4.556 0.029 0.000 0.204 656 H C -0.615 174.655 175.328 -0.098 0.000 1.738 656 H CA 0.022 55.828 56.048 -0.404 0.000 1.409 656 H CB -1.064 28.390 29.762 -0.513 0.000 1.730 656 H HN 0.385 nan 8.280 nan 0.000 0.684 657 N N -1.475 117.183 118.700 -0.070 0.000 2.989 657 N HA -0.018 4.739 4.740 0.030 0.000 0.338 657 N C 1.045 176.389 175.510 -0.277 0.000 1.369 657 N CA -1.091 51.962 53.050 0.006 0.000 0.794 657 N CB 0.084 38.594 38.487 0.038 0.000 1.359 657 N HN 0.348 nan 8.380 nan 0.000 0.609 658 W N 0.069 121.134 121.300 -0.391 0.000 2.354 658 W HA -0.152 4.526 4.660 0.031 0.000 0.315 658 W C 1.072 177.422 176.519 -0.282 0.000 1.206 658 W CA 1.180 58.204 57.345 -0.535 0.000 1.290 658 W CB -0.122 29.200 29.460 -0.231 0.000 1.152 658 W HN 0.254 nan 8.180 nan 0.000 0.489 659 M N 0.508 119.890 119.600 -0.363 0.000 2.108 659 M HA -0.269 4.229 4.480 0.030 0.000 0.257 659 M C 2.040 178.144 176.300 -0.327 0.000 1.071 659 M CA 2.401 57.510 55.300 -0.319 0.000 1.093 659 M CB -2.145 30.385 32.600 -0.117 0.000 1.345 659 M HN 0.281 nan 8.290 nan 0.000 0.403 660 H N 0.299 119.107 119.070 -0.437 0.000 2.293 660 H HA -0.023 4.550 4.556 0.029 0.000 0.300 660 H C 1.895 176.980 175.328 -0.405 0.000 1.082 660 H CA 2.699 58.463 56.048 -0.474 0.000 1.308 660 H CB -0.205 29.134 29.762 -0.705 0.000 1.375 660 H HN 0.282 nan 8.280 nan 0.000 0.495 661 A N 0.373 122.758 122.820 -0.726 0.000 1.883 661 A HA -0.189 4.149 4.320 0.030 0.000 0.217 661 A C 2.445 179.605 177.584 -0.706 0.000 1.186 661 A CA 1.674 53.317 52.037 -0.656 0.000 0.624 661 A CB -1.438 17.172 19.000 -0.650 0.000 0.822 661 A HN 0.622 nan 8.150 nan 0.000 0.444 662 F N 2.104 121.346 119.950 -1.180 0.000 2.095 662 F HA -0.220 4.325 4.527 0.030 0.000 0.298 662 F C 2.714 178.260 175.800 -0.423 0.000 1.104 662 F CA 2.193 59.633 58.000 -0.933 0.000 1.232 662 F CB -0.522 37.874 39.000 -1.008 0.000 0.987 662 F HN 0.312 nan 8.300 nan 0.000 0.475 663 S N -0.497 114.889 115.700 -0.522 0.000 2.428 663 S HA -0.103 4.385 4.470 0.030 0.000 0.230 663 S C 2.001 176.425 174.600 -0.294 0.000 1.014 663 S CA 1.135 59.086 58.200 -0.415 0.000 0.957 663 S CB -1.121 61.959 63.200 -0.199 0.000 0.784 663 S HN 0.212 nan 8.310 nan 0.000 0.499 664 V N 1.982 121.669 119.914 -0.378 0.000 2.307 664 V HA -0.133 4.005 4.120 0.030 0.000 0.245 664 V C 2.918 178.899 176.094 -0.188 0.000 1.045 664 V CA 2.080 64.219 62.300 -0.270 0.000 1.024 664 V CB -1.208 30.391 31.823 -0.373 0.000 0.651 664 V HN 0.548 nan 8.190 nan 0.000 0.449 665 S N -1.194 114.304 115.700 -0.336 0.000 2.359 665 S HA -0.269 4.218 4.470 0.030 0.000 0.224 665 S C 2.006 176.482 174.600 -0.207 0.000 1.035 665 S CA 1.771 59.704 58.200 -0.446 0.000 1.018 665 S CB -0.538 62.307 63.200 -0.592 0.000 0.876 665 S HN 0.763 nan 8.310 nan 0.000 0.448 666 H N -0.526 118.333 119.070 -0.353 0.000 2.387 666 H HA -0.075 4.499 4.556 0.029 0.000 0.299 666 H C 2.019 177.385 175.328 0.064 0.000 1.090 666 H CA 1.407 57.335 56.048 -0.200 0.000 1.332 666 H CB -0.313 29.154 29.762 -0.492 0.000 1.386 666 H HN 0.461 nan 8.280 nan 0.000 0.516 667 F N 0.806 120.671 119.950 -0.141 0.000 2.325 667 F HA -0.120 4.425 4.527 0.031 0.000 0.299 667 F C 2.843 178.624 175.800 -0.032 0.000 1.090 667 F CA 1.112 59.059 58.000 -0.088 0.000 1.392 667 F CB -0.748 38.243 39.000 -0.016 0.000 1.053 667 F HN 0.290 nan 8.300 nan 0.000 0.521 668 C N -0.163 119.193 119.300 0.094 0.000 2.446 668 C HA -0.207 4.271 4.460 0.030 0.000 0.277 668 C C 2.729 177.811 174.990 0.154 0.000 1.275 668 C CA 1.236 60.327 59.018 0.122 0.000 1.727 668 C CB -1.641 26.218 27.740 0.197 0.000 2.010 668 C HN 0.643 nan 8.230 nan 0.000 0.486 669 Y N 1.468 121.815 120.300 0.080 0.000 2.128 669 Y HA -0.117 4.451 4.550 0.029 0.000 0.284 669 Y C 2.152 177.959 175.900 -0.154 0.000 1.154 669 Y CA 2.027 60.138 58.100 0.017 0.000 1.149 669 Y CB -0.581 37.885 38.460 0.009 0.000 0.976 669 Y HN 0.303 nan 8.280 nan 0.000 0.505 670 L N -0.374 120.586 121.223 -0.439 0.000 2.083 670 L HA -0.237 4.120 4.340 0.030 0.000 0.209 670 L C 2.402 178.933 176.870 -0.565 0.000 1.083 670 L CA 1.282 55.741 54.840 -0.636 0.000 0.752 670 L CB -0.616 41.090 42.059 -0.589 0.000 0.899 670 L HN 0.356 nan 8.230 nan 0.000 0.433 671 L N -1.660 119.290 121.223 -0.455 0.000 2.056 671 L HA -0.259 4.098 4.340 0.030 0.000 0.207 671 L C 2.617 179.314 176.870 -0.288 0.000 1.078 671 L CA 1.281 55.910 54.840 -0.352 0.000 0.749 671 L CB -0.872 40.989 42.059 -0.331 0.000 0.901 671 L HN 0.160 nan 8.230 nan 0.000 0.433 672 Y N 1.383 121.505 120.300 -0.297 0.000 2.114 672 Y HA -0.292 4.276 4.550 0.029 0.000 0.282 672 Y C 2.603 178.314 175.900 -0.314 0.000 1.165 672 Y CA 1.697 59.657 58.100 -0.232 0.000 1.148 672 Y CB 0.000 38.374 38.460 -0.144 0.000 0.972 672 Y HN -0.027 nan 8.280 nan 0.000 0.504 673 K N 0.018 120.212 120.400 -0.343 0.000 2.062 673 K HA -0.085 4.253 4.320 0.030 0.000 0.205 673 K C 1.602 177.949 176.600 -0.423 0.000 1.051 673 K CA 1.383 57.410 56.287 -0.433 0.000 0.941 673 K CB -0.434 31.718 32.500 -0.581 0.000 0.719 673 K HN 0.483 nan 8.250 nan 0.000 0.440 674 N N 0.448 118.869 118.700 -0.466 0.000 2.409 674 N HA 0.063 4.821 4.740 0.030 0.000 0.174 674 N C 1.608 176.964 175.510 -0.256 0.000 1.037 674 N CA 0.428 53.229 53.050 -0.415 0.000 0.898 674 N CB 0.490 38.541 38.487 -0.726 0.000 1.010 674 N HN 0.119 nan 8.380 nan 0.000 0.445 675 L N 0.561 121.605 121.223 -0.298 0.000 2.616 675 L HA 0.226 4.583 4.340 0.030 0.000 0.229 675 L C -0.431 176.324 176.870 -0.191 0.000 1.110 675 L CA 0.109 54.772 54.840 -0.294 0.000 0.884 675 L CB -0.043 41.608 42.059 -0.681 0.000 1.115 675 L HN -0.032 nan 8.230 nan 0.000 0.481 676 E N 0.669 120.720 120.200 -0.247 0.000 2.252 676 E HA -0.208 4.160 4.350 0.030 0.000 0.199 676 E C 0.877 177.455 176.600 -0.037 0.000 1.352 676 E CA -0.077 56.205 56.400 -0.197 0.000 0.682 676 E CB -1.389 28.284 29.700 -0.044 0.000 1.142 676 E HN 0.427 nan 8.360 nan 0.000 0.367 677 L N 0.033 121.146 121.223 -0.184 0.000 2.191 677 L HA -0.148 4.210 4.340 0.030 0.000 0.212 677 L C 2.724 179.705 176.870 0.185 0.000 1.103 677 L CA 1.888 56.747 54.840 0.031 0.000 0.769 677 L CB -0.597 41.463 42.059 0.002 0.000 0.908 677 L HN 0.547 nan 8.230 nan 0.000 0.438 678 T N -3.916 110.660 114.554 0.036 0.000 2.977 678 T HA -0.118 4.250 4.350 0.030 0.000 0.271 678 T C 1.466 176.229 174.700 0.105 0.000 1.105 678 T CA 1.037 63.200 62.100 0.104 0.000 1.116 678 T CB -0.373 68.519 68.868 0.040 0.000 0.878 678 T HN 0.247 nan 8.240 nan 0.000 0.509 679 N N 0.334 119.087 118.700 0.088 0.000 2.515 679 N HA 0.111 4.869 4.740 0.030 0.000 0.185 679 N C 0.437 175.839 175.510 -0.180 0.000 1.109 679 N CA 0.574 53.577 53.050 -0.079 0.000 0.903 679 N CB -0.148 38.207 38.487 -0.220 0.000 0.969 679 N HN 0.607 nan 8.380 nan 0.000 0.450 680 Y N -0.715 119.655 120.300 0.117 0.000 2.638 680 Y HA 0.393 4.962 4.550 0.030 0.000 0.275 680 Y C 0.650 176.630 175.900 0.133 0.000 1.122 680 Y CA -0.190 57.996 58.100 0.144 0.000 1.266 680 Y CB 0.593 39.051 38.460 -0.004 0.000 1.317 680 Y HN -0.187 nan 8.280 nan 0.000 0.501 681 L N -0.362 121.048 121.223 0.311 0.000 2.279 681 L HA 0.447 4.805 4.340 0.030 0.000 0.262 681 L C -0.351 176.742 176.870 0.371 0.000 1.019 681 L CA -1.119 53.920 54.840 0.332 0.000 0.823 681 L CB 1.979 44.209 42.059 0.285 0.000 1.358 681 L HN -0.125 nan 8.230 nan 0.000 0.432 682 E N -0.130 120.311 120.200 0.402 0.000 2.371 682 E HA 0.023 4.391 4.350 0.030 0.000 0.257 682 E C -0.233 176.563 176.600 0.327 0.000 1.134 682 E CA -0.447 56.134 56.400 0.303 0.000 0.919 682 E CB 0.755 30.595 29.700 0.233 0.000 1.025 682 E HN 0.473 nan 8.360 nan 0.000 0.438 683 D N 0.850 121.444 120.400 0.325 0.000 2.117 683 D HA -0.167 4.491 4.640 0.030 0.000 0.197 683 D C 1.716 178.295 176.300 0.465 0.000 0.987 683 D CA 0.996 55.271 54.000 0.458 0.000 0.829 683 D CB -0.055 40.986 40.800 0.401 0.000 0.961 683 D HN 0.380 nan 8.370 nan 0.000 0.460 684 I N 0.807 121.592 120.570 0.359 0.000 2.361 684 I HA -0.242 3.945 4.170 0.030 0.000 0.251 684 I C 1.960 178.202 176.117 0.208 0.000 1.133 684 I CA 1.283 62.742 61.300 0.264 0.000 1.413 684 I CB 0.145 38.236 38.000 0.152 0.000 1.073 684 I HN -0.045 nan 8.210 nan 0.000 0.424 685 E N 0.567 120.909 120.200 0.236 0.000 2.072 685 E HA -0.203 4.164 4.350 0.030 0.000 0.191 685 E C 2.204 178.952 176.600 0.247 0.000 0.985 685 E CA 1.593 58.126 56.400 0.222 0.000 0.801 685 E CB -0.071 29.794 29.700 0.275 0.000 0.750 685 E HN 0.531 nan 8.360 nan 0.000 0.452 686 I N 0.503 121.275 120.570 0.336 0.000 2.179 686 I HA -0.275 3.913 4.170 0.030 0.000 0.242 686 I C 2.297 178.632 176.117 0.363 0.000 1.088 686 I CA 1.151 62.695 61.300 0.407 0.000 1.357 686 I CB -0.341 38.018 38.000 0.599 0.000 1.051 686 I HN 0.134 nan 8.210 nan 0.000 0.409 687 F N 1.531 121.426 119.950 -0.092 0.000 2.154 687 F HA -0.318 4.227 4.527 0.029 0.000 0.301 687 F C 2.541 178.317 175.800 -0.041 0.000 1.087 687 F CA 1.119 58.879 58.000 -0.400 0.000 1.274 687 F CB 0.071 38.683 39.000 -0.647 0.000 1.009 687 F HN 0.060 nan 8.300 nan 0.000 0.485 688 A N -0.205 122.609 122.820 -0.010 0.000 2.014 688 A HA -0.125 4.213 4.320 0.030 0.000 0.218 688 A C 1.846 179.462 177.584 0.054 0.000 1.163 688 A CA 1.133 53.116 52.037 -0.090 0.000 0.652 688 A CB -0.769 18.180 19.000 -0.085 0.000 0.808 688 A HN 0.464 nan 8.150 nan 0.000 0.449 689 L N -1.643 119.667 121.223 0.146 0.000 2.027 689 L HA 0.004 4.362 4.340 0.030 0.000 0.206 689 L C 2.118 179.099 176.870 0.184 0.000 1.074 689 L CA 2.000 56.933 54.840 0.155 0.000 0.745 689 L CB -0.820 41.350 42.059 0.186 0.000 0.898 689 L HN 0.394 nan 8.230 nan 0.000 0.433 690 F N -0.314 119.725 119.950 0.148 0.000 2.102 690 F HA -0.227 4.318 4.527 0.030 0.000 0.298 690 F C 2.228 178.137 175.800 0.182 0.000 1.105 690 F CA 1.568 59.685 58.000 0.194 0.000 1.239 690 F CB -0.093 39.087 39.000 0.299 0.000 0.991 690 F HN 0.048 nan 8.300 nan 0.000 0.474 691 I N -0.479 120.260 120.570 0.282 0.000 2.315 691 I HA -0.216 3.972 4.170 0.030 0.000 0.248 691 I C 2.507 178.740 176.117 0.194 0.000 1.117 691 I CA 1.125 62.568 61.300 0.238 0.000 1.404 691 I CB -1.659 36.394 38.000 0.088 0.000 1.071 691 I HN 0.100 nan 8.210 nan 0.000 0.419 692 S N 0.228 116.012 115.700 0.141 0.000 2.368 692 S HA -0.192 4.296 4.470 0.030 0.000 0.225 692 S C 2.290 176.987 174.600 0.162 0.000 1.030 692 S CA 1.488 59.781 58.200 0.155 0.000 0.999 692 S CB -0.381 62.881 63.200 0.103 0.000 0.844 692 S HN 0.470 nan 8.310 nan 0.000 0.459 693 C N 1.578 120.900 119.300 0.038 0.000 2.401 693 C HA -0.124 4.354 4.460 0.030 0.000 0.276 693 C C 2.657 177.737 174.990 0.150 0.000 1.233 693 C CA 0.919 59.922 59.018 -0.024 0.000 1.753 693 C CB -1.331 26.280 27.740 -0.215 0.000 2.029 693 C HN 0.587 nan 8.230 nan 0.000 0.478 694 M N -0.799 118.855 119.600 0.089 0.000 2.159 694 M HA -0.173 4.324 4.480 0.030 0.000 0.263 694 M C 1.905 178.465 176.300 0.433 0.000 1.063 694 M CA 1.633 57.083 55.300 0.250 0.000 1.110 694 M CB -0.432 32.373 32.600 0.342 0.000 1.374 694 M HN 0.440 nan 8.290 nan 0.000 0.411 695 C N -0.661 118.859 119.300 0.365 0.000 2.906 695 C HA 0.087 4.565 4.460 0.030 0.000 0.274 695 C C 2.309 177.434 174.990 0.226 0.000 1.257 695 C CA -0.318 58.883 59.018 0.305 0.000 1.695 695 C CB -1.520 26.377 27.740 0.262 0.000 1.958 695 C HN 0.564 nan 8.230 nan 0.000 0.619 696 H N -0.615 118.559 119.070 0.174 0.000 2.546 696 H HA 0.029 4.603 4.556 0.029 0.000 0.277 696 H C 0.004 175.198 175.328 -0.224 0.000 1.004 696 H CA 0.974 57.033 56.048 0.018 0.000 1.231 696 H CB -0.246 29.528 29.762 0.019 0.000 1.382 696 H HN 0.322 nan 8.280 nan 0.000 0.580 697 D N 0.578 120.663 120.400 -0.525 0.000 2.538 697 D HA 0.167 4.825 4.640 0.030 0.000 0.231 697 D C 1.893 178.258 176.300 0.108 0.000 1.229 697 D CA -0.231 53.641 54.000 -0.214 0.000 0.828 697 D CB 0.486 41.291 40.800 0.007 0.000 1.035 697 D HN 0.280 nan 8.370 nan 0.000 0.495 698 L N 0.112 121.308 121.223 -0.045 0.000 2.081 698 L HA -0.172 4.185 4.340 0.030 0.000 0.212 698 L C 1.388 178.266 176.870 0.012 0.000 1.080 698 L CA 1.329 56.002 54.840 -0.280 0.000 0.754 698 L CB 0.034 41.963 42.059 -0.217 0.000 0.893 698 L HN -0.089 nan 8.230 nan 0.000 0.433 699 D N -1.665 118.912 120.400 0.294 0.000 2.755 699 D HA 0.025 4.683 4.640 0.030 0.000 0.257 699 D C 0.091 176.442 176.300 0.086 0.000 1.291 699 D CA -0.387 53.596 54.000 -0.027 0.000 0.836 699 D CB -0.119 40.450 40.800 -0.385 0.000 1.059 699 D HN 0.202 nan 8.370 nan 0.000 0.486 700 H N 0.124 119.315 119.070 0.202 0.000 2.929 700 H HA 0.199 4.773 4.556 0.029 0.000 0.317 700 H C 1.186 176.515 175.328 0.002 0.000 1.031 700 H CA 0.708 56.820 56.048 0.108 0.000 1.466 700 H CB 0.675 30.436 29.762 -0.002 0.000 1.482 700 H HN -0.027 nan 8.280 nan 0.000 0.561 701 R N 3.079 123.254 120.500 -0.542 0.000 2.250 701 R HA 0.158 4.515 4.340 0.030 0.000 0.194 701 R C 1.207 177.335 176.300 -0.287 0.000 0.927 701 R CA 0.467 56.388 56.100 -0.299 0.000 1.052 701 R CB 0.670 30.831 30.300 -0.231 0.000 1.055 701 R HN 0.973 nan 8.270 nan 0.000 0.537 702 G N 1.261 109.752 108.800 -0.515 0.000 2.162 702 G HA2 -0.255 3.723 3.960 0.030 0.000 0.260 702 G HA3 -0.255 3.723 3.960 0.030 0.000 0.260 702 G C 0.117 174.939 174.900 -0.129 0.000 0.976 702 G CA 0.526 45.514 45.100 -0.187 0.000 0.655 702 G HN 0.274 nan 8.290 nan 0.000 0.533 703 T N 2.682 117.134 114.554 -0.171 0.000 2.775 703 T HA 0.354 4.722 4.350 0.030 0.000 0.287 703 T C 0.534 175.169 174.700 -0.108 0.000 0.909 703 T CA 0.178 62.206 62.100 -0.119 0.000 1.081 703 T CB 0.010 68.805 68.868 -0.122 0.000 0.891 703 T HN 0.582 nan 8.240 nan 0.000 0.544 704 N N 3.415 122.071 118.700 -0.073 0.000 2.500 704 N HA 0.158 4.915 4.740 0.030 0.000 0.236 704 N C -0.405 175.029 175.510 -0.126 0.000 1.022 704 N CA -0.596 52.400 53.050 -0.091 0.000 0.935 704 N CB 0.797 39.232 38.487 -0.087 0.000 1.147 704 N HN 0.220 nan 8.380 nan 0.000 0.512 705 N N 0.219 118.841 118.700 -0.130 0.000 2.365 705 N HA 0.074 4.832 4.740 0.030 0.000 0.257 705 N C -1.299 174.109 175.510 -0.170 0.000 1.287 705 N CA -0.097 52.867 53.050 -0.143 0.000 0.882 705 N CB 0.605 39.041 38.487 -0.085 0.000 1.250 705 N HN 0.586 nan 8.380 nan 0.000 0.507 706 S N -1.337 114.225 115.700 -0.230 0.000 2.595 706 S HA 0.521 5.009 4.470 0.030 0.000 0.281 706 S C -0.311 174.092 174.600 -0.328 0.000 1.117 706 S CA -0.435 57.666 58.200 -0.164 0.000 0.873 706 S CB 0.506 63.683 63.200 -0.038 0.000 1.108 706 S HN 0.037 nan 8.310 nan 0.000 0.477 707 F N 1.262 121.202 119.950 -0.017 0.000 2.704 707 F HA 0.243 4.786 4.527 0.027 0.000 0.304 707 F C 2.302 178.090 175.800 -0.020 0.000 1.094 707 F CA -0.216 57.770 58.000 -0.024 0.000 1.275 707 F CB 0.309 39.295 39.000 -0.024 0.000 1.073 707 F HN 0.574 nan 8.300 nan 0.000 0.586 708 Q N 0.001 119.891 119.800 0.150 0.000 2.084 708 Q HA -0.120 4.238 4.340 0.030 0.000 0.202 708 Q C 2.184 178.223 176.000 0.065 0.000 0.978 708 Q CA 1.748 57.609 55.803 0.096 0.000 0.844 708 Q CB -0.501 28.283 28.738 0.076 0.000 0.898 708 Q HN 0.332 nan 8.270 nan 0.000 0.426 709 V N 0.968 120.916 119.914 0.056 0.000 2.500 709 V HA -0.082 4.056 4.120 0.030 0.000 0.243 709 V C 2.383 178.497 176.094 0.034 0.000 1.039 709 V CA 1.253 63.587 62.300 0.056 0.000 1.053 709 V CB -0.891 30.976 31.823 0.075 0.000 0.695 709 V HN 0.323 nan 8.190 nan 0.000 0.463 710 A N -0.102 122.723 122.820 0.007 0.000 1.927 710 A HA -0.301 4.037 4.320 0.030 0.000 0.220 710 A C 2.460 180.050 177.584 0.009 0.000 1.185 710 A CA 2.351 54.378 52.037 -0.017 0.000 0.639 710 A CB -1.014 17.945 19.000 -0.068 0.000 0.820 710 A HN 0.456 nan 8.150 nan 0.000 0.451 711 S N -1.293 114.434 115.700 0.045 0.000 2.434 711 S HA -0.213 4.274 4.470 0.030 0.000 0.243 711 S C 2.004 176.570 174.600 -0.058 0.000 1.045 711 S CA 1.890 60.098 58.200 0.012 0.000 1.019 711 S CB -0.146 63.065 63.200 0.019 0.000 0.811 711 S HN 0.543 nan 8.310 nan 0.000 0.485 712 K N -0.567 119.799 120.400 -0.057 0.000 2.325 712 K HA 0.258 4.595 4.320 0.030 0.000 0.203 712 K C 0.399 176.937 176.600 -0.102 0.000 1.128 712 K CA 0.361 56.577 56.287 -0.119 0.000 0.931 712 K CB 0.676 33.149 32.500 -0.045 0.000 1.125 712 K HN 0.239 nan 8.250 nan 0.000 0.487 713 S N 0.155 115.862 115.700 0.012 0.000 2.626 713 S HA 0.240 4.728 4.470 0.030 0.000 0.275 713 S C 0.772 175.396 174.600 0.040 0.000 1.175 713 S CA -0.625 57.621 58.200 0.077 0.000 0.982 713 S CB 1.383 64.726 63.200 0.239 0.000 1.093 713 S HN -0.156 nan 8.310 nan 0.000 0.472 714 V N 5.000 124.907 119.914 -0.013 0.000 2.343 714 V HA -0.090 4.048 4.120 0.030 0.000 0.247 714 V C 2.290 178.290 176.094 -0.156 0.000 1.051 714 V CA 1.957 64.200 62.300 -0.095 0.000 1.036 714 V CB -0.676 31.077 31.823 -0.117 0.000 0.654 714 V HN 0.815 nan 8.190 nan 0.000 0.451 715 L N 0.249 121.387 121.223 -0.141 0.000 2.156 715 L HA 0.018 4.376 4.340 0.030 0.000 0.208 715 L C 2.498 179.173 176.870 -0.325 0.000 1.095 715 L CA 1.829 56.475 54.840 -0.323 0.000 0.770 715 L CB -0.764 41.086 42.059 -0.348 0.000 0.914 715 L HN 0.249 nan 8.230 nan 0.000 0.439 716 A N -0.643 122.182 122.820 0.009 0.000 1.940 716 A HA -0.188 4.150 4.320 0.030 0.000 0.219 716 A C 2.419 180.070 177.584 0.111 0.000 1.176 716 A CA 1.652 53.843 52.037 0.256 0.000 0.631 716 A CB -0.949 18.356 19.000 0.507 0.000 0.814 716 A HN 0.449 nan 8.150 nan 0.000 0.446 717 A N -0.668 122.155 122.820 0.006 0.000 2.070 717 A HA 0.055 4.393 4.320 0.030 0.000 0.220 717 A C 2.070 179.613 177.584 -0.068 0.000 1.159 717 A CA 1.387 53.407 52.037 -0.028 0.000 0.656 717 A CB -0.421 18.523 19.000 -0.092 0.000 0.800 717 A HN 0.496 nan 8.150 nan 0.000 0.453 718 L N -2.911 118.203 121.223 -0.182 0.000 2.202 718 L HA -0.025 4.333 4.340 0.030 0.000 0.205 718 L C 2.391 179.212 176.870 -0.082 0.000 1.083 718 L CA 0.773 55.488 54.840 -0.209 0.000 0.790 718 L CB -0.520 41.271 42.059 -0.448 0.000 0.942 718 L HN 0.445 nan 8.230 nan 0.000 0.452 719 Y N 0.136 120.347 120.300 -0.147 0.000 2.242 719 Y HA -0.116 4.450 4.550 0.026 0.000 0.291 719 Y C 2.066 178.085 175.900 0.198 0.000 1.137 719 Y CA 0.406 58.423 58.100 -0.137 0.000 1.181 719 Y CB 0.017 38.295 38.460 -0.304 0.000 0.989 719 Y HN 0.076 nan 8.280 nan 0.000 0.527 720 S N 0.648 116.538 115.700 0.316 0.000 2.558 720 S HA 0.011 4.499 4.470 0.030 0.000 0.288 720 S C 0.408 175.190 174.600 0.303 0.000 1.318 720 S CA -0.606 57.770 58.200 0.293 0.000 1.056 720 S CB 0.459 63.785 63.200 0.211 0.000 0.853 720 S HN 0.190 nan 8.310 nan 0.000 0.505 721 S N 2.803 118.683 115.700 0.301 0.000 2.617 721 S HA 0.272 4.759 4.470 0.030 0.000 0.259 721 S C 0.033 174.764 174.600 0.218 0.000 1.301 721 S CA -0.576 57.791 58.200 0.278 0.000 0.984 721 S CB 0.279 63.652 63.200 0.289 0.000 0.954 721 S HN 0.832 nan 8.310 nan 0.000 0.572 722 E N -0.990 119.341 120.200 0.218 0.000 2.281 722 E HA 0.653 5.020 4.350 0.030 0.000 0.262 722 E C 0.513 177.251 176.600 0.230 0.000 0.933 722 E CA -0.724 55.763 56.400 0.145 0.000 0.809 722 E CB 1.604 31.306 29.700 0.002 0.000 1.242 722 E HN 0.753 nan 8.360 nan 0.000 0.418 723 G N 0.306 109.189 108.800 0.138 0.000 3.033 723 G HA2 -0.222 3.756 3.960 0.030 0.000 0.208 723 G HA3 -0.222 3.756 3.960 0.030 0.000 0.208 723 G C 0.932 175.893 174.900 0.102 0.000 1.006 723 G CA 0.327 45.505 45.100 0.129 0.000 0.808 723 G HN 0.424 nan 8.290 nan 0.000 0.499 724 S N -0.473 115.295 115.700 0.113 0.000 2.483 724 S HA 0.291 4.779 4.470 0.030 0.000 0.221 724 S C 2.170 176.828 174.600 0.096 0.000 1.030 724 S CA 1.773 60.047 58.200 0.123 0.000 0.925 724 S CB 0.172 63.476 63.200 0.173 0.000 0.795 724 S HN 0.342 nan 8.310 nan 0.000 0.511 725 V N 1.720 121.679 119.914 0.075 0.000 2.490 725 V HA 0.332 4.469 4.120 0.030 0.000 0.238 725 V C 0.652 176.766 176.094 0.033 0.000 1.056 725 V CA 0.612 62.945 62.300 0.055 0.000 1.075 725 V CB -0.109 31.743 31.823 0.048 0.000 0.746 725 V HN 0.382 nan 8.190 nan 0.000 0.479 726 M N 0.763 120.371 119.600 0.013 0.000 2.300 726 M HA 0.386 4.884 4.480 0.030 0.000 0.348 726 M C -0.058 176.227 176.300 -0.026 0.000 1.151 726 M CA -0.568 54.724 55.300 -0.014 0.000 1.046 726 M CB 0.756 33.330 32.600 -0.043 0.000 1.647 726 M HN 0.260 nan 8.290 nan 0.000 0.451 727 E N 3.276 123.458 120.200 -0.029 0.000 2.417 727 E HA 0.058 4.426 4.350 0.030 0.000 0.261 727 E C -0.495 176.001 176.600 -0.174 0.000 1.000 727 E CA 0.260 56.641 56.400 -0.032 0.000 0.919 727 E CB 0.730 30.446 29.700 0.027 0.000 0.955 727 E HN 0.389 nan 8.360 nan 0.000 0.455 728 R N 2.146 122.535 120.500 -0.185 0.000 2.939 728 R HA 0.344 4.702 4.340 0.030 0.000 0.254 728 R C -0.159 175.952 176.300 -0.315 0.000 1.123 728 R CA -0.667 55.150 56.100 -0.472 0.000 1.020 728 R CB 0.763 30.711 30.300 -0.586 0.000 1.206 728 R HN 0.654 nan 8.270 nan 0.000 0.491 729 H N -0.359 118.515 119.070 -0.328 0.000 2.505 729 H HA 0.237 4.811 4.556 0.030 0.000 0.260 729 H C 0.442 175.684 175.328 -0.144 0.000 1.168 729 H CA -0.062 55.888 56.048 -0.163 0.000 0.945 729 H CB 0.221 29.914 29.762 -0.116 0.000 1.800 729 H HN 0.644 nan 8.280 nan 0.000 0.586 730 H N -0.134 119.024 119.070 0.145 0.000 2.321 730 H HA -0.178 4.395 4.556 0.030 0.000 0.300 730 H C 1.829 177.241 175.328 0.139 0.000 1.087 730 H CA 1.736 57.848 56.048 0.106 0.000 1.319 730 H CB 0.027 29.868 29.762 0.132 0.000 1.379 730 H HN 0.363 nan 8.280 nan 0.000 0.501 731 F N 1.800 121.865 119.950 0.192 0.000 2.046 731 F HA -0.221 4.323 4.527 0.029 0.000 0.297 731 F C 2.523 178.376 175.800 0.088 0.000 1.123 731 F CA 1.294 59.372 58.000 0.129 0.000 1.199 731 F CB -0.889 38.174 39.000 0.105 0.000 0.972 731 F HN 0.135 nan 8.300 nan 0.000 0.474 732 A N -0.125 122.570 122.820 -0.210 0.000 1.948 732 A HA -0.275 4.062 4.320 0.030 0.000 0.220 732 A C 2.232 179.678 177.584 -0.230 0.000 1.177 732 A CA 1.970 53.826 52.037 -0.302 0.000 0.636 732 A CB -1.015 17.913 19.000 -0.119 0.000 0.815 732 A HN 0.661 nan 8.150 nan 0.000 0.449 733 Q N -1.104 118.629 119.800 -0.112 0.000 2.119 733 Q HA -0.084 4.274 4.340 0.030 0.000 0.201 733 Q C 2.409 178.344 176.000 -0.107 0.000 0.972 733 Q CA 1.146 56.893 55.803 -0.093 0.000 0.847 733 Q CB -0.302 28.399 28.738 -0.062 0.000 0.903 733 Q HN 0.714 nan 8.270 nan 0.000 0.433 734 A N 0.873 123.630 122.820 -0.105 0.000 1.898 734 A HA -0.169 4.169 4.320 0.030 0.000 0.216 734 A C 1.886 179.434 177.584 -0.060 0.000 1.181 734 A CA 1.073 53.091 52.037 -0.033 0.000 0.620 734 A CB -0.437 18.592 19.000 0.050 0.000 0.819 734 A HN 0.284 nan 8.150 nan 0.000 0.442 735 I N 0.132 120.546 120.570 -0.260 0.000 2.286 735 I HA -0.210 3.977 4.170 0.030 0.000 0.248 735 I C 2.865 178.926 176.117 -0.093 0.000 1.115 735 I CA 1.392 62.569 61.300 -0.204 0.000 1.392 735 I CB -1.772 36.027 38.000 -0.336 0.000 1.065 735 I HN 0.346 nan 8.210 nan 0.000 0.418 736 A N 1.071 123.824 122.820 -0.112 0.000 1.933 736 A HA -0.150 4.188 4.320 0.030 0.000 0.218 736 A C 2.397 179.957 177.584 -0.041 0.000 1.175 736 A CA 1.290 53.284 52.037 -0.072 0.000 0.628 736 A CB -0.711 18.239 19.000 -0.083 0.000 0.814 736 A HN 0.349 nan 8.150 nan 0.000 0.444 737 I N -0.402 120.147 120.570 -0.035 0.000 2.142 737 I HA -0.261 3.926 4.170 0.030 0.000 0.240 737 I C 2.411 178.569 176.117 0.067 0.000 1.078 737 I CA 1.152 62.447 61.300 -0.010 0.000 1.343 737 I CB -0.275 37.687 38.000 -0.063 0.000 1.046 737 I HN 0.290 nan 8.210 nan 0.000 0.405 738 L N 0.288 121.577 121.223 0.111 0.000 2.081 738 L HA -0.259 4.099 4.340 0.030 0.000 0.212 738 L C 1.696 178.590 176.870 0.040 0.000 1.080 738 L CA 1.418 56.306 54.840 0.080 0.000 0.754 738 L CB -0.529 41.567 42.059 0.061 0.000 0.893 738 L HN 0.387 nan 8.230 nan 0.000 0.433 739 N N -0.773 117.946 118.700 0.031 0.000 2.370 739 N HA 0.015 4.772 4.740 0.030 0.000 0.198 739 N C -0.062 175.458 175.510 0.018 0.000 1.156 739 N CA 0.117 53.181 53.050 0.023 0.000 0.839 739 N CB 0.335 38.833 38.487 0.017 0.000 0.989 739 N HN 0.205 nan 8.380 nan 0.000 0.468 740 T N 0.539 115.102 114.554 0.014 0.000 2.832 740 T HA 0.006 4.374 4.350 0.030 0.000 0.296 740 T C 0.089 174.810 174.700 0.034 0.000 0.968 740 T CA -0.245 61.865 62.100 0.018 0.000 1.107 740 T CB 0.865 69.728 68.868 -0.008 0.000 0.916 740 T HN 0.191 nan 8.240 nan 0.000 0.517 741 H N 1.859 120.906 119.070 -0.038 0.000 3.195 741 H HA 0.220 4.794 4.556 0.030 0.000 0.302 741 H C 1.481 176.782 175.328 -0.045 0.000 0.950 741 H CA 1.520 57.544 56.048 -0.040 0.000 1.398 741 H CB -0.279 29.458 29.762 -0.041 0.000 1.377 741 H HN 0.944 nan 8.280 nan 0.000 0.572 742 G N 2.542 110.999 108.800 -0.571 0.000 2.148 742 G HA2 -0.302 3.676 3.960 0.030 0.000 0.254 742 G HA3 -0.302 3.676 3.960 0.030 0.000 0.254 742 G C 0.925 175.712 174.900 -0.187 0.000 0.981 742 G CA 0.443 45.283 45.100 -0.434 0.000 0.670 742 G HN 0.735 nan 8.290 nan 0.000 0.528 743 C N -0.211 119.018 119.300 -0.118 0.000 3.491 743 C HA 0.365 4.842 4.460 0.030 0.000 0.298 743 C C 0.980 175.932 174.990 -0.063 0.000 1.424 743 C CA -0.534 58.469 59.018 -0.026 0.000 1.772 743 C CB -0.313 27.450 27.740 0.038 0.000 2.447 743 C HN 0.565 nan 8.230 nan 0.000 0.670 744 N N 2.698 121.321 118.700 -0.129 0.000 2.605 744 N HA 0.140 4.898 4.740 0.030 0.000 0.258 744 N C 1.102 176.408 175.510 -0.340 0.000 1.156 744 N CA -0.129 52.803 53.050 -0.196 0.000 1.008 744 N CB 0.037 38.462 38.487 -0.103 0.000 1.354 744 N HN 0.650 nan 8.380 nan 0.000 0.509 745 I N -1.202 119.008 120.570 -0.601 0.000 2.756 745 I HA -0.069 4.119 4.170 0.030 0.000 0.262 745 I C -0.032 175.680 176.117 -0.674 0.000 1.225 745 I CA 1.063 61.972 61.300 -0.650 0.000 1.472 745 I CB -0.336 37.152 38.000 -0.854 0.000 1.094 745 I HN 0.061 nan 8.210 nan 0.000 0.454 746 F N 1.331 121.037 119.950 -0.406 0.000 2.639 746 F HA 0.242 4.787 4.527 0.029 0.000 0.300 746 F C 1.544 177.200 175.800 -0.240 0.000 1.109 746 F CA -0.759 56.853 58.000 -0.646 0.000 1.335 746 F CB -0.906 37.611 39.000 -0.806 0.000 1.014 746 F HN 0.053 nan 8.300 nan 0.000 0.537 747 D N 0.024 120.345 120.400 -0.131 0.000 2.158 747 D HA -0.221 4.437 4.640 0.030 0.000 0.197 747 D C 2.002 178.236 176.300 -0.111 0.000 0.995 747 D CA 1.576 55.459 54.000 -0.194 0.000 0.846 747 D CB 0.030 40.610 40.800 -0.368 0.000 0.941 747 D HN 0.270 nan 8.370 nan 0.000 0.456 748 H N -1.277 117.911 119.070 0.196 0.000 2.551 748 H HA 0.058 4.632 4.556 0.030 0.000 0.266 748 H C 0.227 175.807 175.328 0.418 0.000 0.964 748 H CA -0.013 56.195 56.048 0.267 0.000 1.180 748 H CB -0.226 29.689 29.762 0.256 0.000 1.408 748 H HN 0.140 nan 8.280 nan 0.000 0.563 749 F N 2.357 122.469 119.950 0.269 0.000 2.553 749 F HA -0.015 4.529 4.527 0.029 0.000 0.356 749 F C 1.541 177.450 175.800 0.180 0.000 1.142 749 F CA -0.891 57.249 58.000 0.234 0.000 1.322 749 F CB 0.336 39.487 39.000 0.252 0.000 1.126 749 F HN -0.044 nan 8.300 nan 0.000 0.599 750 S N 3.314 119.187 115.700 0.287 0.000 2.576 750 S HA 0.168 4.656 4.470 0.030 0.000 0.272 750 S C 1.339 176.069 174.600 0.216 0.000 1.352 750 S CA -0.605 57.707 58.200 0.187 0.000 1.021 750 S CB 0.640 63.907 63.200 0.112 0.000 0.887 750 S HN 0.650 nan 8.310 nan 0.000 0.542 751 R N 1.216 121.803 120.500 0.145 0.000 2.103 751 R HA -0.133 4.225 4.340 0.030 0.000 0.242 751 R C 2.290 178.697 176.300 0.179 0.000 1.142 751 R CA 1.991 58.179 56.100 0.147 0.000 0.960 751 R CB -0.412 29.939 30.300 0.085 0.000 0.858 751 R HN 0.688 nan 8.270 nan 0.000 0.439 752 K N 0.112 120.590 120.400 0.129 0.000 2.057 752 K HA -0.107 4.231 4.320 0.030 0.000 0.206 752 K C 1.588 178.257 176.600 0.114 0.000 1.050 752 K CA 1.430 57.779 56.287 0.103 0.000 0.935 752 K CB 0.070 32.609 32.500 0.065 0.000 0.715 752 K HN 0.103 nan 8.250 nan 0.000 0.439 753 D N -0.527 119.952 120.400 0.133 0.000 2.224 753 D HA -0.133 4.525 4.640 0.030 0.000 0.205 753 D C 1.584 178.020 176.300 0.225 0.000 0.965 753 D CA 0.744 54.816 54.000 0.120 0.000 0.852 753 D CB -0.107 40.691 40.800 -0.004 0.000 0.947 753 D HN 0.148 nan 8.370 nan 0.000 0.494 754 Y N 1.883 122.292 120.300 0.180 0.000 2.070 754 Y HA -0.252 4.316 4.550 0.030 0.000 0.280 754 Y C 2.404 178.327 175.900 0.038 0.000 1.148 754 Y CA 1.749 59.918 58.100 0.115 0.000 1.125 754 Y CB -0.085 38.446 38.460 0.119 0.000 0.975 754 Y HN -0.132 nan 8.280 nan 0.000 0.492 755 Q N 0.151 120.053 119.800 0.170 0.000 2.135 755 Q HA -0.248 4.110 4.340 0.030 0.000 0.204 755 Q C 2.442 178.432 176.000 -0.017 0.000 0.981 755 Q CA 1.697 57.541 55.803 0.070 0.000 0.856 755 Q CB -0.461 28.338 28.738 0.101 0.000 0.902 755 Q HN 0.513 nan 8.270 nan 0.000 0.425 756 R N 0.050 120.548 120.500 -0.004 0.000 2.083 756 R HA -0.186 4.172 4.340 0.030 0.000 0.237 756 R C 2.305 178.545 176.300 -0.099 0.000 1.137 756 R CA 1.839 57.921 56.100 -0.030 0.000 0.951 756 R CB -0.203 30.096 30.300 -0.002 0.000 0.851 756 R HN 0.185 nan 8.270 nan 0.000 0.434 757 M N 0.456 119.946 119.600 -0.184 0.000 2.086 757 M HA -0.144 4.354 4.480 0.030 0.000 0.261 757 M C 1.666 177.772 176.300 -0.324 0.000 1.067 757 M CA 1.611 56.696 55.300 -0.358 0.000 1.116 757 M CB -0.348 31.829 32.600 -0.705 0.000 1.348 757 M HN 0.111 nan 8.290 nan 0.000 0.407 758 L N 0.646 121.695 121.223 -0.292 0.000 2.012 758 L HA -0.211 4.146 4.340 0.030 0.000 0.210 758 L C 2.094 178.897 176.870 -0.113 0.000 1.073 758 L CA 1.922 56.718 54.840 -0.073 0.000 0.748 758 L CB -1.756 40.318 42.059 0.026 0.000 0.891 758 L HN 0.306 nan 8.230 nan 0.000 0.431 759 D N -0.633 119.694 120.400 -0.120 0.000 2.133 759 D HA -0.208 4.449 4.640 0.030 0.000 0.195 759 D C 2.443 178.656 176.300 -0.145 0.000 0.997 759 D CA 1.190 55.106 54.000 -0.139 0.000 0.840 759 D CB -0.227 40.531 40.800 -0.071 0.000 0.947 759 D HN 0.235 nan 8.370 nan 0.000 0.452 760 L N -0.361 120.797 121.223 -0.107 0.000 2.072 760 L HA -0.075 4.283 4.340 0.030 0.000 0.205 760 L C 2.507 179.331 176.870 -0.076 0.000 1.079 760 L CA 0.699 55.497 54.840 -0.069 0.000 0.752 760 L CB -0.163 41.870 42.059 -0.044 0.000 0.906 760 L HN 0.025 nan 8.230 nan 0.000 0.436 761 M N -1.054 118.496 119.600 -0.082 0.000 2.086 761 M HA -0.247 4.250 4.480 0.030 0.000 0.261 761 M C 2.474 178.719 176.300 -0.093 0.000 1.067 761 M CA 1.670 56.970 55.300 -0.001 0.000 1.116 761 M CB -0.437 32.257 32.600 0.157 0.000 1.348 761 M HN 0.126 nan 8.290 nan 0.000 0.407 762 R N 0.496 120.727 120.500 -0.449 0.000 2.103 762 R HA -0.204 4.154 4.340 0.030 0.000 0.242 762 R C 1.364 177.500 176.300 -0.274 0.000 1.142 762 R CA 2.151 57.833 56.100 -0.697 0.000 0.960 762 R CB -0.250 29.377 30.300 -1.121 0.000 0.858 762 R HN 0.321 nan 8.270 nan 0.000 0.439 763 D N 0.007 120.290 120.400 -0.195 0.000 2.149 763 D HA -0.073 4.585 4.640 0.030 0.000 0.201 763 D C 1.886 178.126 176.300 -0.101 0.000 0.972 763 D CA 1.065 54.995 54.000 -0.116 0.000 0.835 763 D CB 0.009 40.768 40.800 -0.068 0.000 0.966 763 D HN 0.323 nan 8.370 nan 0.000 0.476 764 I N 0.249 120.784 120.570 -0.058 0.000 2.333 764 I HA -0.118 4.069 4.170 0.030 0.000 0.246 764 I C 2.266 178.370 176.117 -0.022 0.000 1.106 764 I CA 0.339 61.621 61.300 -0.029 0.000 1.411 764 I CB 0.084 38.091 38.000 0.012 0.000 1.082 764 I HN -0.077 nan 8.210 nan 0.000 0.420 765 I N 0.362 120.950 120.570 0.031 0.000 2.118 765 I HA -0.359 3.828 4.170 0.030 0.000 0.241 765 I C 2.569 178.722 176.117 0.059 0.000 1.070 765 I CA 1.534 62.894 61.300 0.101 0.000 1.327 765 I CB -0.328 37.789 38.000 0.194 0.000 1.034 765 I HN 0.228 nan 8.210 nan 0.000 0.405 766 L N 1.058 122.282 121.223 0.002 0.000 2.043 766 L HA -0.253 4.104 4.340 0.030 0.000 0.212 766 L C 2.518 179.259 176.870 -0.214 0.000 1.075 766 L CA 2.235 57.042 54.840 -0.054 0.000 0.752 766 L CB -0.603 41.399 42.059 -0.094 0.000 0.891 766 L HN 0.246 nan 8.230 nan 0.000 0.432 767 A N -2.018 120.579 122.820 -0.371 0.000 2.070 767 A HA -0.169 4.169 4.320 0.030 0.000 0.220 767 A C 2.179 179.732 177.584 -0.052 0.000 1.159 767 A CA 1.881 53.626 52.037 -0.486 0.000 0.656 767 A CB -1.003 17.833 19.000 -0.273 0.000 0.800 767 A HN 0.552 nan 8.150 nan 0.000 0.453 768 T N 0.265 114.817 114.554 -0.003 0.000 2.746 768 T HA -0.121 4.247 4.350 0.030 0.000 0.267 768 T C 0.901 175.684 174.700 0.138 0.000 1.039 768 T CA 0.995 63.130 62.100 0.058 0.000 1.142 768 T CB -0.505 68.411 68.868 0.081 0.000 0.866 768 T HN 0.570 nan 8.240 nan 0.000 0.444 769 D N 1.535 122.031 120.400 0.160 0.000 2.570 769 D HA -0.056 4.602 4.640 0.030 0.000 0.243 769 D C 0.919 177.361 176.300 0.236 0.000 1.171 769 D CA -0.237 53.880 54.000 0.196 0.000 0.879 769 D CB 0.349 41.260 40.800 0.185 0.000 1.143 769 D HN -0.111 nan 8.370 nan 0.000 0.511 770 L N 4.486 125.842 121.223 0.223 0.000 2.261 770 L HA -0.132 4.225 4.340 0.030 0.000 0.216 770 L C 2.349 179.364 176.870 0.241 0.000 1.114 770 L CA 1.628 56.618 54.840 0.250 0.000 0.777 770 L CB -1.217 40.979 42.059 0.227 0.000 0.910 770 L HN 0.613 nan 8.230 nan 0.000 0.440 771 A N -1.950 120.986 122.820 0.193 0.000 2.014 771 A HA -0.210 4.127 4.320 0.030 0.000 0.218 771 A C 2.312 179.986 177.584 0.150 0.000 1.163 771 A CA 1.112 53.234 52.037 0.143 0.000 0.652 771 A CB -0.725 18.343 19.000 0.114 0.000 0.808 771 A HN 0.539 nan 8.150 nan 0.000 0.449 772 H N -0.745 118.400 119.070 0.124 0.000 2.353 772 H HA -0.215 4.359 4.556 0.029 0.000 0.300 772 H C 2.039 177.455 175.328 0.146 0.000 1.090 772 H CA 2.229 58.349 56.048 0.120 0.000 1.327 772 H CB -0.349 29.485 29.762 0.121 0.000 1.383 772 H HN 0.709 nan 8.280 nan 0.000 0.508 773 H N 0.577 119.761 119.070 0.190 0.000 2.352 773 H HA -0.074 4.498 4.556 0.028 0.000 0.299 773 H C 2.546 177.948 175.328 0.124 0.000 1.097 773 H CA 1.925 58.071 56.048 0.164 0.000 1.311 773 H CB -0.452 29.416 29.762 0.176 0.000 1.377 773 H HN 0.288 nan 8.280 nan 0.000 0.504 774 L N -0.514 120.662 121.223 -0.078 0.000 2.141 774 L HA -0.079 4.279 4.340 0.030 0.000 0.209 774 L C 2.755 179.563 176.870 -0.104 0.000 1.094 774 L CA 1.215 55.948 54.840 -0.177 0.000 0.763 774 L CB -0.273 41.732 42.059 -0.091 0.000 0.908 774 L HN 0.185 nan 8.230 nan 0.000 0.437 775 R N 0.870 121.316 120.500 -0.089 0.000 2.092 775 R HA -0.098 4.260 4.340 0.030 0.000 0.231 775 R C 1.969 178.209 176.300 -0.099 0.000 1.119 775 R CA 1.215 57.261 56.100 -0.091 0.000 0.970 775 R CB -0.166 30.060 30.300 -0.124 0.000 0.864 775 R HN 0.521 nan 8.270 nan 0.000 0.440 776 I N -2.584 117.900 120.570 -0.143 0.000 3.875 776 I HA 0.160 4.347 4.170 0.030 0.000 0.329 776 I C 1.149 177.242 176.117 -0.040 0.000 1.295 776 I CA 0.017 61.261 61.300 -0.093 0.000 1.129 776 I CB -0.096 37.839 38.000 -0.109 0.000 1.008 776 I HN -0.034 nan 8.210 nan 0.000 0.413 777 F N 2.934 122.751 119.950 -0.222 0.000 2.095 777 F HA -0.206 4.340 4.527 0.032 0.000 0.298 777 F C 2.526 178.257 175.800 -0.116 0.000 1.104 777 F CA 2.308 60.167 58.000 -0.234 0.000 1.232 777 F CB -0.066 38.752 39.000 -0.304 0.000 0.987 777 F HN 0.108 nan 8.300 nan 0.000 0.475 778 K N 0.120 120.550 120.400 0.049 0.000 2.063 778 K HA -0.217 4.121 4.320 0.030 0.000 0.208 778 K C 1.699 178.243 176.600 -0.093 0.000 1.048 778 K CA 2.118 58.396 56.287 -0.016 0.000 0.928 778 K CB -0.441 32.081 32.500 0.036 0.000 0.713 778 K HN 0.208 nan 8.250 nan 0.000 0.442 779 D N 1.092 121.449 120.400 -0.070 0.000 2.144 779 D HA -0.142 4.515 4.640 0.030 0.000 0.199 779 D C 2.075 178.306 176.300 -0.115 0.000 0.984 779 D CA 1.018 54.979 54.000 -0.064 0.000 0.834 779 D CB -0.128 40.658 40.800 -0.023 0.000 0.955 779 D HN 0.287 nan 8.370 nan 0.000 0.465 780 L N 0.698 121.815 121.223 -0.176 0.000 2.046 780 L HA -0.199 4.159 4.340 0.030 0.000 0.208 780 L C 2.616 179.315 176.870 -0.285 0.000 1.077 780 L CA 1.052 55.756 54.840 -0.227 0.000 0.747 780 L CB -0.482 41.414 42.059 -0.271 0.000 0.896 780 L HN 0.004 nan 8.230 nan 0.000 0.432 781 Q N 0.318 119.889 119.800 -0.382 0.000 2.061 781 Q HA -0.279 4.079 4.340 0.030 0.000 0.204 781 Q C 2.228 178.125 176.000 -0.172 0.000 0.984 781 Q CA 1.808 57.428 55.803 -0.305 0.000 0.846 781 Q CB -0.221 28.343 28.738 -0.290 0.000 0.902 781 Q HN 0.427 nan 8.270 nan 0.000 0.421 782 K N 0.600 120.923 120.400 -0.127 0.000 2.057 782 K HA -0.119 4.219 4.320 0.030 0.000 0.207 782 K C 2.162 178.715 176.600 -0.078 0.000 1.049 782 K CA 1.251 57.495 56.287 -0.072 0.000 0.931 782 K CB -0.180 32.300 32.500 -0.033 0.000 0.714 782 K HN 0.123 nan 8.250 nan 0.000 0.440 783 M N 0.057 119.580 119.600 -0.128 0.000 2.108 783 M HA -0.197 4.301 4.480 0.030 0.000 0.261 783 M C 1.954 178.150 176.300 -0.173 0.000 1.066 783 M CA 2.103 57.265 55.300 -0.231 0.000 1.107 783 M CB -0.168 32.189 32.600 -0.404 0.000 1.356 783 M HN 0.268 nan 8.290 nan 0.000 0.406 784 A N -0.518 122.208 122.820 -0.157 0.000 1.969 784 A HA -0.172 4.166 4.320 0.030 0.000 0.218 784 A C 1.796 179.324 177.584 -0.093 0.000 1.169 784 A CA 1.875 53.831 52.037 -0.135 0.000 0.635 784 A CB -0.651 18.258 19.000 -0.152 0.000 0.810 784 A HN 0.633 nan 8.150 nan 0.000 0.445 785 E N 0.193 120.345 120.200 -0.081 0.000 2.006 785 E HA -0.146 4.221 4.350 0.030 0.000 0.192 785 E C 2.014 178.596 176.600 -0.029 0.000 0.993 785 E CA 2.147 58.516 56.400 -0.052 0.000 0.808 785 E CB -0.465 29.208 29.700 -0.045 0.000 0.764 785 E HN 0.529 nan 8.360 nan 0.000 0.449 786 V N -2.225 117.681 119.914 -0.013 0.000 2.759 786 V HA 0.211 4.348 4.120 0.030 0.000 0.256 786 V C 0.972 177.086 176.094 0.033 0.000 1.080 786 V CA 0.963 63.274 62.300 0.018 0.000 1.101 786 V CB -1.095 30.758 31.823 0.050 0.000 0.698 786 V HN 0.413 nan 8.190 nan 0.000 0.477 787 G N -0.907 107.907 108.800 0.022 0.000 3.209 787 G HA2 -0.194 3.784 3.960 0.030 0.000 0.686 787 G HA3 -0.194 3.784 3.960 0.030 0.000 0.686 787 G C -0.751 174.222 174.900 0.121 0.000 1.065 787 G CA -0.248 44.878 45.100 0.043 0.000 0.812 787 G HN 1.043 nan 8.290 nan 0.000 0.573 788 Y N 2.149 122.429 120.300 -0.033 0.000 2.811 788 Y HA 0.361 4.929 4.550 0.029 0.000 0.334 788 Y C 0.481 176.497 175.900 0.193 0.000 1.247 788 Y CA 1.049 59.180 58.100 0.051 0.000 1.526 788 Y CB 0.988 39.432 38.460 -0.027 0.000 1.284 788 Y HN 0.597 nan 8.280 nan 0.000 0.586 789 D N 6.322 126.566 120.400 -0.259 0.000 2.440 789 D HA 0.180 4.837 4.640 0.030 0.000 0.252 789 D C 0.740 176.688 176.300 -0.586 0.000 1.180 789 D CA -0.465 53.330 54.000 -0.343 0.000 0.894 789 D CB 0.629 41.238 40.800 -0.318 0.000 1.111 789 D HN 0.789 nan 8.370 nan 0.000 0.544 790 R N 2.608 122.860 120.500 -0.413 0.000 2.261 790 R HA -0.075 4.283 4.340 0.030 0.000 0.236 790 R C 0.523 176.865 176.300 0.071 0.000 1.141 790 R CA 0.879 56.906 56.100 -0.122 0.000 1.001 790 R CB 0.244 30.583 30.300 0.066 0.000 0.866 790 R HN 0.351 nan 8.270 nan 0.000 0.468 791 N N 0.192 118.856 118.700 -0.059 0.000 2.280 791 N HA -0.067 4.690 4.740 0.030 0.000 0.192 791 N C -0.262 175.199 175.510 -0.082 0.000 1.109 791 N CA 0.174 53.197 53.050 -0.044 0.000 0.855 791 N CB 0.096 38.548 38.487 -0.058 0.000 0.974 791 N HN 0.111 nan 8.380 nan 0.000 0.482 792 N N 1.436 120.056 118.700 -0.133 0.000 2.414 792 N HA 0.107 4.865 4.740 0.030 0.000 0.256 792 N C 0.684 176.203 175.510 0.015 0.000 1.029 792 N CA 0.006 52.953 53.050 -0.172 0.000 0.948 792 N CB 1.214 39.388 38.487 -0.522 0.000 1.102 792 N HN -0.110 nan 8.380 nan 0.000 0.496 793 K N 1.784 122.180 120.400 -0.006 0.000 2.148 793 K HA -0.061 4.276 4.320 0.030 0.000 0.204 793 K C 1.549 178.230 176.600 0.136 0.000 1.050 793 K CA 1.087 57.393 56.287 0.030 0.000 0.942 793 K CB 0.255 32.739 32.500 -0.026 0.000 0.724 793 K HN 0.509 nan 8.250 nan 0.000 0.446 794 Q N -0.017 119.851 119.800 0.112 0.000 2.119 794 Q HA -0.144 4.213 4.340 0.030 0.000 0.201 794 Q C 1.890 178.059 176.000 0.282 0.000 0.972 794 Q CA 1.536 57.437 55.803 0.163 0.000 0.847 794 Q CB -0.218 28.592 28.738 0.120 0.000 0.903 794 Q HN 0.613 nan 8.270 nan 0.000 0.433 795 H N -0.979 118.154 119.070 0.105 0.000 2.352 795 H HA -0.128 4.446 4.556 0.030 0.000 0.299 795 H C 2.071 177.599 175.328 0.333 0.000 1.097 795 H CA 0.998 57.131 56.048 0.143 0.000 1.311 795 H CB 0.132 29.817 29.762 -0.129 0.000 1.377 795 H HN 0.442 nan 8.280 nan 0.000 0.504 796 H N 0.726 119.999 119.070 0.337 0.000 2.290 796 H HA -0.107 4.467 4.556 0.030 0.000 0.298 796 H C 2.530 178.005 175.328 0.244 0.000 1.087 796 H CA 1.278 57.526 56.048 0.334 0.000 1.291 796 H CB 0.108 30.010 29.762 0.234 0.000 1.369 796 H HN 0.339 nan 8.280 nan 0.000 0.492 797 R N 0.406 121.095 120.500 0.315 0.000 2.083 797 R HA -0.120 4.237 4.340 0.030 0.000 0.237 797 R C 2.714 179.130 176.300 0.193 0.000 1.137 797 R CA 1.078 57.306 56.100 0.214 0.000 0.951 797 R CB -0.355 30.045 30.300 0.168 0.000 0.851 797 R HN 0.231 nan 8.270 nan 0.000 0.434 798 L N 0.432 121.770 121.223 0.192 0.000 2.012 798 L HA -0.217 4.141 4.340 0.030 0.000 0.210 798 L C 2.470 179.417 176.870 0.128 0.000 1.073 798 L CA 0.835 55.761 54.840 0.143 0.000 0.748 798 L CB -0.499 41.617 42.059 0.095 0.000 0.891 798 L HN 0.197 nan 8.230 nan 0.000 0.431 799 L N -0.141 121.171 121.223 0.149 0.000 2.042 799 L HA -0.223 4.134 4.340 0.030 0.000 0.210 799 L C 2.332 179.260 176.870 0.097 0.000 1.076 799 L CA 1.731 56.626 54.840 0.092 0.000 0.749 799 L CB -0.484 41.599 42.059 0.041 0.000 0.893 799 L HN 0.106 nan 8.230 nan 0.000 0.432 800 L N -1.554 119.748 121.223 0.131 0.000 2.079 800 L HA -0.307 4.051 4.340 0.030 0.000 0.210 800 L C 2.608 179.535 176.870 0.095 0.000 1.081 800 L CA 1.486 56.396 54.840 0.116 0.000 0.752 800 L CB -0.686 41.455 42.059 0.137 0.000 0.896 800 L HN 0.430 nan 8.230 nan 0.000 0.433 801 C N -0.644 118.727 119.300 0.118 0.000 2.413 801 C HA -0.206 4.272 4.460 0.030 0.000 0.278 801 C C 2.698 177.753 174.990 0.108 0.000 1.224 801 C CA 0.645 59.744 59.018 0.134 0.000 1.732 801 C CB -0.874 27.005 27.740 0.231 0.000 2.050 801 C HN 0.486 nan 8.230 nan 0.000 0.463 802 L N 0.686 121.969 121.223 0.101 0.000 2.013 802 L HA -0.169 4.189 4.340 0.030 0.000 0.212 802 L C 2.322 179.196 176.870 0.007 0.000 1.073 802 L CA 1.897 56.768 54.840 0.051 0.000 0.753 802 L CB -0.656 41.426 42.059 0.039 0.000 0.890 802 L HN 0.345 nan 8.230 nan 0.000 0.432 803 L N -1.732 119.509 121.223 0.030 0.000 2.093 803 L HA -0.214 4.144 4.340 0.030 0.000 0.208 803 L C 2.523 179.410 176.870 0.030 0.000 1.085 803 L CA 1.387 56.242 54.840 0.026 0.000 0.755 803 L CB -0.489 41.584 42.059 0.023 0.000 0.904 803 L HN 0.411 nan 8.230 nan 0.000 0.435 804 M N 0.188 119.799 119.600 0.018 0.000 2.086 804 M HA -0.172 4.326 4.480 0.030 0.000 0.261 804 M C 2.332 178.598 176.300 -0.056 0.000 1.067 804 M CA 2.445 57.733 55.300 -0.019 0.000 1.116 804 M CB -0.569 32.019 32.600 -0.021 0.000 1.348 804 M HN 0.276 nan 8.290 nan 0.000 0.407 805 T N -2.185 112.335 114.554 -0.057 0.000 2.833 805 T HA -0.060 4.307 4.350 0.030 0.000 0.269 805 T C 1.981 176.586 174.700 -0.158 0.000 1.054 805 T CA 1.605 63.636 62.100 -0.114 0.000 1.135 805 T CB -0.857 67.893 68.868 -0.197 0.000 0.869 805 T HN 0.377 nan 8.240 nan 0.000 0.466 806 S N 0.700 116.312 115.700 -0.148 0.000 2.382 806 S HA -0.105 4.382 4.470 0.030 0.000 0.228 806 S C 2.392 176.990 174.600 -0.004 0.000 1.027 806 S CA 1.054 59.168 58.200 -0.144 0.000 0.991 806 S CB -0.740 62.471 63.200 0.019 0.000 0.823 806 S HN 0.665 nan 8.310 nan 0.000 0.469 807 C N 0.983 120.317 119.300 0.057 0.000 2.466 807 C HA -0.032 4.446 4.460 0.030 0.000 0.278 807 C C 2.495 177.401 174.990 -0.140 0.000 1.288 807 C CA 0.483 59.529 59.018 0.045 0.000 1.722 807 C CB -1.204 26.599 27.740 0.106 0.000 2.017 807 C HN 0.607 nan 8.230 nan 0.000 0.488 808 D N 0.545 120.883 120.400 -0.104 0.000 2.178 808 D HA -0.067 4.590 4.640 0.030 0.000 0.201 808 D C 1.468 177.805 176.300 0.061 0.000 0.980 808 D CA 0.981 54.973 54.000 -0.013 0.000 0.842 808 D CB -0.095 40.734 40.800 0.048 0.000 0.948 808 D HN 0.433 nan 8.370 nan 0.000 0.472 809 L N 0.180 121.401 121.223 -0.004 0.000 2.685 809 L HA 0.179 4.536 4.340 0.030 0.000 0.233 809 L C 1.782 178.621 176.870 -0.053 0.000 1.173 809 L CA 0.107 54.965 54.840 0.029 0.000 0.961 809 L CB 0.002 42.117 42.059 0.093 0.000 1.217 809 L HN 0.030 nan 8.230 nan 0.000 0.478 810 S N -1.926 113.612 115.700 -0.270 0.000 2.507 810 S HA -0.149 4.339 4.470 0.030 0.000 0.235 810 S C 1.299 175.672 174.600 -0.379 0.000 0.988 810 S CA 0.549 58.361 58.200 -0.646 0.000 0.944 810 S CB -0.190 62.074 63.200 -1.560 0.000 0.762 810 S HN 0.373 nan 8.310 nan 0.000 0.526 811 D N 2.095 122.385 120.400 -0.184 0.000 2.203 811 D HA -0.123 4.535 4.640 0.030 0.000 0.199 811 D C 1.731 177.971 176.300 -0.100 0.000 0.997 811 D CA 1.176 55.119 54.000 -0.095 0.000 0.863 811 D CB -0.207 40.585 40.800 -0.013 0.000 0.928 811 D HN 0.506 nan 8.370 nan 0.000 0.458 812 Q N -0.370 119.355 119.800 -0.125 0.000 2.444 812 Q HA -0.005 4.353 4.340 0.030 0.000 0.206 812 Q C 1.628 177.508 176.000 -0.201 0.000 0.948 812 Q CA 0.587 56.336 55.803 -0.091 0.000 0.946 812 Q CB -0.048 28.667 28.738 -0.038 0.000 1.027 812 Q HN 0.431 nan 8.270 nan 0.000 0.513 813 T N -3.071 111.310 114.554 -0.287 0.000 3.069 813 T HA 0.196 4.564 4.350 0.030 0.000 0.252 813 T C 0.763 175.390 174.700 -0.122 0.000 1.053 813 T CA -0.361 61.557 62.100 -0.304 0.000 0.964 813 T CB 0.520 69.137 68.868 -0.418 0.000 1.005 813 T HN -0.170 nan 8.240 nan 0.000 0.532 814 K N 1.631 121.987 120.400 -0.074 0.000 2.646 814 K HA 0.623 4.961 4.320 0.030 0.000 0.270 814 K C 1.102 177.704 176.600 0.002 0.000 1.026 814 K CA -0.625 55.651 56.287 -0.019 0.000 1.043 814 K CB -0.459 32.024 32.500 -0.028 0.000 1.383 814 K HN 0.232 nan 8.250 nan 0.000 0.513 815 G N 0.206 109.007 108.800 0.003 0.000 2.690 815 G HA2 -0.119 3.858 3.960 0.030 0.000 0.239 815 G HA3 -0.119 3.858 3.960 0.030 0.000 0.239 815 G C 0.873 175.791 174.900 0.031 0.000 1.233 815 G CA -0.308 44.806 45.100 0.022 0.000 0.847 815 G HN 0.743 nan 8.290 nan 0.000 0.588 816 W N 2.109 123.324 121.300 -0.142 0.000 2.318 816 W HA -0.205 4.473 4.660 0.029 0.000 0.313 816 W C 2.089 178.491 176.519 -0.195 0.000 1.221 816 W CA 1.786 58.993 57.345 -0.229 0.000 1.266 816 W CB 0.092 29.263 29.460 -0.481 0.000 1.150 816 W HN 0.723 nan 8.180 nan 0.000 0.496 817 K N -0.019 120.058 120.400 -0.539 0.000 2.281 817 K HA -0.145 4.193 4.320 0.030 0.000 0.203 817 K C 1.713 178.079 176.600 -0.390 0.000 1.046 817 K CA 1.939 57.873 56.287 -0.588 0.000 0.938 817 K CB -0.975 31.344 32.500 -0.302 0.000 0.737 817 K HN 0.047 nan 8.250 nan 0.000 0.458 818 T N 1.471 115.881 114.554 -0.241 0.000 2.770 818 T HA -0.092 4.275 4.350 0.030 0.000 0.263 818 T C 1.949 176.583 174.700 -0.110 0.000 1.039 818 T CA 1.850 63.868 62.100 -0.138 0.000 1.142 818 T CB -0.456 68.365 68.868 -0.079 0.000 0.868 818 T HN 0.329 nan 8.240 nan 0.000 0.435 819 T N 1.766 116.262 114.554 -0.097 0.000 2.720 819 T HA -0.119 4.249 4.350 0.030 0.000 0.268 819 T C 2.063 176.799 174.700 0.059 0.000 1.037 819 T CA 1.043 63.182 62.100 0.065 0.000 1.144 819 T CB -0.174 68.858 68.868 0.274 0.000 0.864 819 T HN 0.244 nan 8.240 nan 0.000 0.444 820 R N 0.888 121.192 120.500 -0.327 0.000 2.070 820 R HA -0.115 4.243 4.340 0.030 0.000 0.233 820 R C 2.482 178.728 176.300 -0.091 0.000 1.137 820 R CA 1.825 57.757 56.100 -0.280 0.000 0.945 820 R CB -0.246 29.589 30.300 -0.774 0.000 0.845 820 R HN 0.189 nan 8.270 nan 0.000 0.430 821 K N 0.361 120.680 120.400 -0.136 0.000 2.063 821 K HA -0.140 4.197 4.320 0.030 0.000 0.208 821 K C 1.977 178.591 176.600 0.023 0.000 1.048 821 K CA 1.470 57.725 56.287 -0.053 0.000 0.928 821 K CB -0.290 32.171 32.500 -0.066 0.000 0.713 821 K HN 0.109 nan 8.250 nan 0.000 0.442 822 I N 0.762 121.362 120.570 0.051 0.000 2.252 822 I HA -0.191 3.997 4.170 0.030 0.000 0.245 822 I C 2.130 178.314 176.117 0.112 0.000 1.102 822 I CA 1.428 62.806 61.300 0.129 0.000 1.385 822 I CB -0.642 37.444 38.000 0.143 0.000 1.064 822 I HN 0.276 nan 8.210 nan 0.000 0.414 823 A N 0.674 123.562 122.820 0.113 0.000 1.892 823 A HA -0.306 4.031 4.320 0.030 0.000 0.218 823 A C 2.265 179.841 177.584 -0.013 0.000 1.188 823 A CA 2.302 54.356 52.037 0.028 0.000 0.631 823 A CB -0.971 18.044 19.000 0.026 0.000 0.822 823 A HN 0.657 nan 8.150 nan 0.000 0.447 824 E N -0.071 120.143 120.200 0.023 0.000 2.106 824 E HA -0.130 4.238 4.350 0.030 0.000 0.192 824 E C 1.948 178.607 176.600 0.098 0.000 0.984 824 E CA 1.109 57.536 56.400 0.046 0.000 0.806 824 E CB -0.548 29.175 29.700 0.038 0.000 0.750 824 E HN 0.573 nan 8.360 nan 0.000 0.458 825 L N 0.134 121.407 121.223 0.084 0.000 2.042 825 L HA -0.184 4.174 4.340 0.030 0.000 0.210 825 L C 2.673 179.586 176.870 0.072 0.000 1.076 825 L CA 0.757 55.662 54.840 0.109 0.000 0.749 825 L CB -0.393 41.770 42.059 0.173 0.000 0.893 825 L HN 0.229 nan 8.230 nan 0.000 0.432 826 I N -1.190 119.347 120.570 -0.056 0.000 2.252 826 I HA -0.286 3.901 4.170 0.030 0.000 0.245 826 I C 2.298 178.393 176.117 -0.035 0.000 1.102 826 I CA 1.487 62.656 61.300 -0.218 0.000 1.385 826 I CB -0.411 37.168 38.000 -0.702 0.000 1.064 826 I HN 0.073 nan 8.210 nan 0.000 0.414 827 Y N 1.046 121.282 120.300 -0.108 0.000 2.128 827 Y HA -0.261 4.306 4.550 0.028 0.000 0.284 827 Y C 2.591 178.585 175.900 0.157 0.000 1.154 827 Y CA 1.824 59.953 58.100 0.047 0.000 1.149 827 Y CB -0.613 37.946 38.460 0.165 0.000 0.976 827 Y HN 0.134 nan 8.280 nan 0.000 0.505 828 K N -0.140 120.425 120.400 0.275 0.000 2.152 828 K HA -0.247 4.090 4.320 0.030 0.000 0.206 828 K C 2.107 178.779 176.600 0.119 0.000 1.048 828 K CA 1.641 58.054 56.287 0.211 0.000 0.933 828 K CB -0.109 32.483 32.500 0.154 0.000 0.721 828 K HN 0.385 nan 8.250 nan 0.000 0.447 829 E N 0.015 120.261 120.200 0.077 0.000 2.028 829 E HA -0.196 4.172 4.350 0.030 0.000 0.191 829 E C 1.786 178.346 176.600 -0.066 0.000 0.988 829 E CA 1.058 57.484 56.400 0.045 0.000 0.799 829 E CB -0.138 29.620 29.700 0.096 0.000 0.755 829 E HN 0.283 nan 8.360 nan 0.000 0.447 830 F N -0.073 119.701 119.950 -0.294 0.000 2.186 830 F HA -0.079 4.469 4.527 0.034 0.000 0.299 830 F C 1.297 176.719 175.800 -0.630 0.000 1.090 830 F CA 1.141 58.835 58.000 -0.509 0.000 1.307 830 F CB -0.056 38.475 39.000 -0.781 0.000 1.019 830 F HN 0.008 nan 8.300 nan 0.000 0.489 831 F N 0.489 120.282 119.950 -0.261 0.000 2.802 831 F HA 0.050 4.593 4.527 0.027 0.000 0.300 831 F C 1.608 177.284 175.800 -0.205 0.000 1.168 831 F CA 0.244 58.082 58.000 -0.270 0.000 1.433 831 F CB -0.755 38.201 39.000 -0.074 0.000 1.115 831 F HN -0.048 nan 8.300 nan 0.000 0.582 832 S N 0.080 115.729 115.700 -0.086 0.000 4.175 832 S HA 0.318 4.805 4.470 0.030 0.000 0.193 832 S C -0.072 174.480 174.600 -0.080 0.000 1.373 832 S CA -0.457 57.723 58.200 -0.034 0.000 0.908 832 S CB -0.168 63.032 63.200 -0.002 0.000 1.547 832 S HN 0.244 nan 8.310 nan 0.000 0.440 838 K N 2.461 122.859 120.400 -0.004 0.000 2.453 838 K HA 0.208 4.546 4.320 0.030 0.000 0.280 838 K C -0.061 176.533 176.600 -0.009 0.000 1.045 838 K CA 0.365 56.647 56.287 -0.008 0.000 1.059 838 K CB 0.440 32.937 32.500 -0.006 0.000 0.901 838 K HN 0.508 nan 8.250 nan 0.000 0.475 839 A N 5.078 127.887 122.820 -0.018 0.000 2.507 839 A HA 0.005 4.343 4.320 0.030 0.000 0.235 839 A C 0.433 178.009 177.584 -0.014 0.000 1.070 839 A CA -0.148 51.874 52.037 -0.024 0.000 0.768 839 A CB 0.294 19.273 19.000 -0.035 0.000 1.011 839 A HN 0.819 nan 8.150 nan 0.000 0.502 840 M N 1.308 120.901 119.600 -0.011 0.000 2.242 840 M HA 0.409 4.907 4.480 0.030 0.000 0.344 840 M C 1.332 177.628 176.300 -0.006 0.000 1.140 840 M CA 1.758 57.055 55.300 -0.005 0.000 1.160 840 M CB 0.305 32.904 32.600 -0.000 0.000 1.491 840 M HN 1.754 nan 8.290 nan 0.000 0.459 841 G N 4.192 112.990 108.800 -0.003 0.000 2.347 841 G HA2 -0.346 3.632 3.960 0.030 0.000 0.247 841 G HA3 -0.346 3.632 3.960 0.030 0.000 0.247 841 G C 0.351 175.248 174.900 -0.006 0.000 1.037 841 G CA 0.879 45.977 45.100 -0.004 0.000 0.622 841 G HN 1.131 nan 8.290 nan 0.000 0.521 842 N N -0.572 118.123 118.700 -0.008 0.000 2.681 842 N HA -0.178 4.580 4.740 0.030 0.000 0.259 842 N C -0.105 175.397 175.510 -0.012 0.000 1.066 842 N CA 1.747 54.791 53.050 -0.011 0.000 0.717 842 N CB -0.871 37.611 38.487 -0.008 0.000 0.885 842 N HN 0.961 nan 8.380 nan 0.000 0.547 843 R N 0.990 121.480 120.500 -0.016 0.000 2.721 843 R HA 0.260 4.617 4.340 0.030 0.000 0.272 843 R C -1.611 174.673 176.300 -0.027 0.000 1.721 843 R CA -1.334 54.755 56.100 -0.017 0.000 1.325 843 R CB 1.174 31.467 30.300 -0.012 0.000 1.271 843 R HN 0.169 nan 8.270 nan 0.000 0.556 844 P HA -0.223 nan 4.420 nan 0.000 0.216 844 P C 1.197 178.458 177.300 -0.065 0.000 1.153 844 P CA 1.097 64.164 63.100 -0.055 0.000 0.848 844 P CB 0.249 31.919 31.700 -0.050 0.000 0.787 845 M N 0.313 119.888 119.600 -0.040 0.000 2.151 845 M HA -0.211 4.287 4.480 0.030 0.000 0.256 845 M C 2.052 178.331 176.300 -0.035 0.000 1.072 845 M CA 1.955 57.235 55.300 -0.034 0.000 1.090 845 M CB -1.997 30.592 32.600 -0.018 0.000 1.294 845 M HN -0.049 nan 8.290 nan 0.000 0.415 846 E N -0.584 119.601 120.200 -0.026 0.000 2.097 846 E HA -0.191 4.177 4.350 0.030 0.000 0.196 846 E C 1.941 178.527 176.600 -0.023 0.000 1.000 846 E CA 1.469 57.859 56.400 -0.017 0.000 0.804 846 E CB -0.244 29.451 29.700 -0.009 0.000 0.740 846 E HN 0.361 nan 8.360 nan 0.000 0.454 847 M N -0.662 118.911 119.600 -0.045 0.000 2.288 847 M HA 0.037 4.535 4.480 0.030 0.000 0.266 847 M C 2.079 178.330 176.300 -0.082 0.000 1.072 847 M CA 0.975 56.244 55.300 -0.052 0.000 1.132 847 M CB -0.601 31.953 32.600 -0.076 0.000 1.386 847 M HN 0.215 nan 8.290 nan 0.000 0.432 848 M N 1.347 120.871 119.600 -0.126 0.000 2.086 848 M HA -0.171 4.326 4.480 0.030 0.000 0.261 848 M C 1.286 177.561 176.300 -0.042 0.000 1.067 848 M CA 1.870 57.073 55.300 -0.163 0.000 1.116 848 M CB -0.777 31.735 32.600 -0.147 0.000 1.348 848 M HN 0.103 nan 8.290 nan 0.000 0.407 849 D N -0.756 119.636 120.400 -0.014 0.000 2.178 849 D HA -0.075 4.582 4.640 0.030 0.000 0.202 849 D C 2.119 178.447 176.300 0.047 0.000 0.974 849 D CA 0.925 54.935 54.000 0.017 0.000 0.841 849 D CB -0.155 40.651 40.800 0.009 0.000 0.953 849 D HN 0.409 nan 8.370 nan 0.000 0.478 850 R N 0.098 120.633 120.500 0.059 0.000 2.153 850 R HA -0.038 4.319 4.340 0.030 0.000 0.218 850 R C 1.853 178.293 176.300 0.234 0.000 1.072 850 R CA 0.600 56.772 56.100 0.120 0.000 0.990 850 R CB 0.118 30.489 30.300 0.119 0.000 0.889 850 R HN 0.032 nan 8.270 nan 0.000 0.452 851 E N 0.934 121.245 120.200 0.184 0.000 2.112 851 E HA -0.094 4.273 4.350 0.030 0.000 0.190 851 E C 1.428 178.223 176.600 0.326 0.000 0.979 851 E CA 1.243 57.809 56.400 0.276 0.000 0.814 851 E CB 0.230 30.024 29.700 0.157 0.000 0.762 851 E HN 0.018 nan 8.360 nan 0.000 0.460 852 K N -0.717 119.785 120.400 0.169 0.000 2.296 852 K HA 0.101 4.438 4.320 0.030 0.000 0.200 852 K C 1.792 178.397 176.600 0.008 0.000 1.048 852 K CA 0.652 56.957 56.287 0.030 0.000 0.966 852 K CB 0.064 32.573 32.500 0.015 0.000 0.754 852 K HN 0.138 nan 8.250 nan 0.000 0.466 853 A N 0.020 122.879 122.820 0.064 0.000 1.972 853 A HA -0.152 4.186 4.320 0.030 0.000 0.219 853 A C 1.384 178.928 177.584 -0.066 0.000 1.169 853 A CA 1.153 53.181 52.037 -0.015 0.000 0.635 853 A CB -0.548 18.409 19.000 -0.071 0.000 0.810 853 A HN 0.322 nan 8.150 nan 0.000 0.446 854 Y N -0.209 120.102 120.300 0.018 0.000 2.583 854 Y HA 0.061 4.626 4.550 0.025 0.000 0.293 854 Y C 1.895 177.767 175.900 -0.047 0.000 1.157 854 Y CA 0.147 58.256 58.100 0.015 0.000 1.315 854 Y CB -0.522 37.971 38.460 0.054 0.000 1.021 854 Y HN 0.247 nan 8.280 nan 0.000 0.536 855 I N 0.663 121.218 120.570 -0.026 0.000 2.113 855 I HA -0.310 3.877 4.170 0.030 0.000 0.242 855 I C -0.447 175.523 176.117 -0.244 0.000 1.064 855 I CA 1.544 62.714 61.300 -0.217 0.000 1.320 855 I CB -1.540 36.239 38.000 -0.368 0.000 1.028 855 I HN 0.153 nan 8.210 nan 0.000 0.406 856 P HA -0.200 nan 4.420 nan 0.000 0.214 856 P C 1.528 178.783 177.300 -0.074 0.000 1.163 856 P CA 1.449 64.508 63.100 -0.068 0.000 0.889 856 P CB -0.065 31.770 31.700 0.225 0.000 0.790 857 E N -0.614 119.586 120.200 0.000 0.000 2.085 857 E HA -0.165 4.202 4.350 0.030 0.000 0.194 857 E C 2.072 178.689 176.600 0.029 0.000 0.994 857 E CA 1.153 57.577 56.400 0.039 0.000 0.801 857 E CB -0.715 29.038 29.700 0.087 0.000 0.743 857 E HN 0.269 nan 8.360 nan 0.000 0.453 858 L N 0.389 121.616 121.223 0.006 0.000 2.093 858 L HA -0.205 4.153 4.340 0.030 0.000 0.208 858 L C 2.705 179.563 176.870 -0.020 0.000 1.085 858 L CA 0.994 55.839 54.840 0.009 0.000 0.755 858 L CB -0.229 41.831 42.059 0.002 0.000 0.904 858 L HN 0.110 nan 8.230 nan 0.000 0.435 859 Q N 0.569 120.257 119.800 -0.186 0.000 2.119 859 Q HA -0.151 4.206 4.340 0.030 0.000 0.201 859 Q C 2.025 177.982 176.000 -0.073 0.000 0.972 859 Q CA 1.599 57.250 55.803 -0.253 0.000 0.847 859 Q CB -0.133 28.033 28.738 -0.952 0.000 0.903 859 Q HN 0.458 nan 8.270 nan 0.000 0.433 860 I N -0.300 120.226 120.570 -0.073 0.000 2.142 860 I HA -0.271 3.917 4.170 0.030 0.000 0.240 860 I C 2.406 178.570 176.117 0.078 0.000 1.078 860 I CA 1.384 62.707 61.300 0.039 0.000 1.343 860 I CB -0.498 37.543 38.000 0.068 0.000 1.046 860 I HN 0.273 nan 8.210 nan 0.000 0.405 861 S N 0.543 116.317 115.700 0.122 0.000 2.402 861 S HA -0.267 4.220 4.470 0.030 0.000 0.233 861 S C 2.056 176.831 174.600 0.292 0.000 1.030 861 S CA 1.592 59.933 58.200 0.235 0.000 1.003 861 S CB -0.513 62.821 63.200 0.223 0.000 0.813 861 S HN 0.465 nan 8.310 nan 0.000 0.477 862 F N 1.865 121.865 119.950 0.084 0.000 2.163 862 F HA 0.058 4.601 4.527 0.026 0.000 0.297 862 F C 2.018 177.869 175.800 0.085 0.000 1.094 862 F CA 1.386 59.442 58.000 0.094 0.000 1.290 862 F CB -0.363 38.693 39.000 0.093 0.000 1.017 862 F HN 0.169 nan 8.300 nan 0.000 0.483 863 M N 0.317 119.865 119.600 -0.088 0.000 2.086 863 M HA -0.173 4.325 4.480 0.030 0.000 0.261 863 M C 2.094 178.316 176.300 -0.130 0.000 1.067 863 M CA 1.651 56.850 55.300 -0.169 0.000 1.116 863 M CB -1.552 31.045 32.600 -0.004 0.000 1.348 863 M HN 0.257 nan 8.290 nan 0.000 0.407 864 E N -0.857 119.282 120.200 -0.101 0.000 2.107 864 E HA -0.166 4.202 4.350 0.030 0.000 0.191 864 E C 1.578 178.037 176.600 -0.235 0.000 0.982 864 E CA 1.022 57.308 56.400 -0.190 0.000 0.809 864 E CB -0.039 29.481 29.700 -0.300 0.000 0.756 864 E HN 0.662 nan 8.360 nan 0.000 0.459 865 H N -1.563 117.486 119.070 -0.034 0.000 2.648 865 H HA 0.149 4.715 4.556 0.018 0.000 0.265 865 H C 1.104 176.386 175.328 -0.077 0.000 0.961 865 H CA 0.052 56.075 56.048 -0.042 0.000 1.185 865 H CB 0.872 30.622 29.762 -0.020 0.000 1.449 865 H HN 0.057 nan 8.280 nan 0.000 0.523 866 I N -1.223 119.333 120.570 -0.022 0.000 3.685 866 I HA 0.191 4.378 4.170 0.030 0.000 0.258 866 I C 2.133 178.162 176.117 -0.147 0.000 1.135 866 I CA 0.877 62.134 61.300 -0.072 0.000 1.436 866 I CB -0.826 37.126 38.000 -0.081 0.000 1.670 866 I HN 0.158 nan 8.210 nan 0.000 0.424 867 A N 1.305 123.914 122.820 -0.352 0.000 1.854 867 A HA -0.106 4.232 4.320 0.030 0.000 0.214 867 A C 2.308 179.931 177.584 0.066 0.000 1.192 867 A CA 1.508 53.414 52.037 -0.218 0.000 0.611 867 A CB -0.523 18.263 19.000 -0.356 0.000 0.832 867 A HN 0.313 nan 8.150 nan 0.000 0.442 868 M N -0.567 119.074 119.600 0.068 0.000 2.086 868 M HA -0.103 4.394 4.480 0.030 0.000 0.261 868 M C -0.491 175.979 176.300 0.283 0.000 1.067 868 M CA 1.881 57.324 55.300 0.239 0.000 1.116 868 M CB -1.592 31.110 32.600 0.170 0.000 1.348 868 M HN 0.164 nan 8.290 nan 0.000 0.407 869 P HA -0.156 nan 4.420 nan 0.000 0.216 869 P C 1.433 178.849 177.300 0.195 0.000 1.153 869 P CA 1.399 64.637 63.100 0.229 0.000 0.858 869 P CB -0.188 31.697 31.700 0.308 0.000 0.789 870 I N -2.496 118.136 120.570 0.103 0.000 2.163 870 I HA -0.284 3.904 4.170 0.030 0.000 0.243 870 I C 2.027 178.014 176.117 -0.217 0.000 1.085 870 I CA 1.718 62.946 61.300 -0.120 0.000 1.347 870 I CB -0.591 37.138 38.000 -0.453 0.000 1.044 870 I HN -0.024 nan 8.210 nan 0.000 0.408 871 Y N 0.022 120.379 120.300 0.095 0.000 2.475 871 Y HA -0.072 4.494 4.550 0.027 0.000 0.289 871 Y C 2.466 178.410 175.900 0.073 0.000 1.121 871 Y CA 0.667 58.835 58.100 0.113 0.000 1.257 871 Y CB -0.151 38.398 38.460 0.149 0.000 1.026 871 Y HN 0.031 nan 8.280 nan 0.000 0.555 872 K N 0.753 121.201 120.400 0.080 0.000 2.097 872 K HA -0.144 4.193 4.320 0.030 0.000 0.205 872 K C 1.838 178.353 176.600 -0.142 0.000 1.050 872 K CA 0.929 57.044 56.287 -0.288 0.000 0.938 872 K CB -0.286 31.958 32.500 -0.428 0.000 0.718 872 K HN 0.339 nan 8.250 nan 0.000 0.442 873 L N 1.067 122.246 121.223 -0.072 0.000 1.989 873 L HA -0.248 4.110 4.340 0.030 0.000 0.211 873 L C 2.515 179.355 176.870 -0.049 0.000 1.071 873 L CA 1.173 55.960 54.840 -0.088 0.000 0.749 873 L CB -0.395 41.606 42.059 -0.096 0.000 0.890 873 L HN 0.285 nan 8.230 nan 0.000 0.431 874 L N -0.493 120.738 121.223 0.014 0.000 2.013 874 L HA -0.320 4.038 4.340 0.030 0.000 0.212 874 L C 2.714 179.669 176.870 0.142 0.000 1.073 874 L CA 1.768 56.689 54.840 0.135 0.000 0.753 874 L CB -0.452 41.706 42.059 0.165 0.000 0.890 874 L HN 0.480 nan 8.230 nan 0.000 0.432 875 Q N -0.320 119.518 119.800 0.064 0.000 2.170 875 Q HA -0.242 4.116 4.340 0.030 0.000 0.203 875 Q C 1.565 177.548 176.000 -0.027 0.000 0.976 875 Q CA 1.816 57.638 55.803 0.032 0.000 0.858 875 Q CB 0.108 28.829 28.738 -0.028 0.000 0.907 875 Q HN 0.454 nan 8.270 nan 0.000 0.433 876 D N 0.238 120.590 120.400 -0.080 0.000 2.144 876 D HA -0.104 4.554 4.640 0.030 0.000 0.200 876 D C 1.810 178.024 176.300 -0.143 0.000 0.978 876 D CA 0.919 54.856 54.000 -0.106 0.000 0.833 876 D CB 0.029 40.757 40.800 -0.120 0.000 0.961 876 D HN 0.303 nan 8.370 nan 0.000 0.470 877 L N -1.313 119.779 121.223 -0.219 0.000 2.127 877 L HA 0.063 4.420 4.340 0.030 0.000 0.203 877 L C 0.173 176.625 176.870 -0.697 0.000 1.080 877 L CA 0.510 55.049 54.840 -0.501 0.000 0.768 877 L CB 0.081 41.700 42.059 -0.734 0.000 0.924 877 L HN -0.125 nan 8.230 nan 0.000 0.444 878 F N -0.708 119.177 119.950 -0.109 0.000 2.434 878 F HA 0.341 4.885 4.527 0.028 0.000 0.367 878 F C -1.724 174.054 175.800 -0.036 0.000 1.093 878 F CA -2.143 55.797 58.000 -0.099 0.000 1.085 878 F CB 0.618 39.510 39.000 -0.182 0.000 1.322 878 F HN -0.270 nan 8.300 nan 0.000 0.452 879 P HA -0.225 nan 4.420 nan 0.000 0.217 879 P C 1.236 178.604 177.300 0.114 0.000 1.151 879 P CA 1.600 64.754 63.100 0.090 0.000 0.849 879 P CB 0.202 31.942 31.700 0.068 0.000 0.787 880 K N -0.778 119.705 120.400 0.139 0.000 2.519 880 K HA 0.024 4.362 4.320 0.030 0.000 0.196 880 K C 1.663 178.357 176.600 0.157 0.000 1.041 880 K CA 0.985 57.351 56.287 0.131 0.000 0.954 880 K CB -0.380 32.186 32.500 0.109 0.000 0.774 880 K HN 0.119 nan 8.250 nan 0.000 0.480 881 A N 0.946 123.850 122.820 0.140 0.000 2.238 881 A HA 0.188 4.526 4.320 0.030 0.000 0.208 881 A C 2.138 179.763 177.584 0.067 0.000 1.177 881 A CA 0.816 52.902 52.037 0.081 0.000 0.804 881 A CB -0.240 18.827 19.000 0.111 0.000 0.823 881 A HN 0.254 nan 8.150 nan 0.000 0.482 882 A N 1.407 124.282 122.820 0.090 0.000 1.883 882 A HA -0.240 4.097 4.320 0.030 0.000 0.217 882 A C 1.971 179.611 177.584 0.093 0.000 1.186 882 A CA 1.763 53.863 52.037 0.105 0.000 0.624 882 A CB -0.595 18.460 19.000 0.092 0.000 0.822 882 A HN 0.791 nan 8.150 nan 0.000 0.444 883 E N 0.240 120.470 120.200 0.051 0.000 2.209 883 E HA -0.188 4.179 4.350 0.030 0.000 0.196 883 E C 1.794 178.349 176.600 -0.075 0.000 0.993 883 E CA 1.393 57.802 56.400 0.015 0.000 0.819 883 E CB -0.513 29.225 29.700 0.064 0.000 0.745 883 E HN 0.632 nan 8.360 nan 0.000 0.477 884 L N -0.299 120.826 121.223 -0.164 0.000 2.072 884 L HA -0.121 4.237 4.340 0.030 0.000 0.205 884 L C 2.706 179.488 176.870 -0.147 0.000 1.079 884 L CA 1.390 56.077 54.840 -0.256 0.000 0.752 884 L CB -0.724 41.153 42.059 -0.304 0.000 0.906 884 L HN 0.153 nan 8.230 nan 0.000 0.436 885 Y N 1.443 121.690 120.300 -0.088 0.000 2.145 885 Y HA -0.257 4.309 4.550 0.027 0.000 0.286 885 Y C 2.433 178.307 175.900 -0.044 0.000 1.145 885 Y CA 1.740 59.828 58.100 -0.020 0.000 1.148 885 Y CB -0.194 38.293 38.460 0.046 0.000 0.981 885 Y HN 0.134 nan 8.280 nan 0.000 0.507 886 E N -0.254 119.896 120.200 -0.083 0.000 2.209 886 E HA -0.226 4.141 4.350 0.030 0.000 0.196 886 E C 2.244 178.739 176.600 -0.175 0.000 0.993 886 E CA 1.286 57.589 56.400 -0.163 0.000 0.819 886 E CB -0.136 29.549 29.700 -0.024 0.000 0.745 886 E HN 0.346 nan 8.360 nan 0.000 0.477 887 R N 0.044 120.456 120.500 -0.148 0.000 2.062 887 R HA -0.087 4.271 4.340 0.030 0.000 0.229 887 R C 2.011 178.222 176.300 -0.147 0.000 1.128 887 R CA 1.000 57.026 56.100 -0.122 0.000 0.960 887 R CB -0.173 30.057 30.300 -0.115 0.000 0.855 887 R HN 0.022 nan 8.270 nan 0.000 0.432 888 V N 0.942 120.717 119.914 -0.232 0.000 2.490 888 V HA -0.192 3.946 4.120 0.030 0.000 0.250 888 V C 2.332 178.316 176.094 -0.183 0.000 1.061 888 V CA 1.816 63.996 62.300 -0.200 0.000 1.064 888 V CB -0.796 30.887 31.823 -0.234 0.000 0.670 888 V HN 0.528 nan 8.190 nan 0.000 0.461 889 A N -0.768 121.856 122.820 -0.326 0.000 1.898 889 A HA -0.197 4.141 4.320 0.030 0.000 0.216 889 A C 2.538 180.024 177.584 -0.164 0.000 1.181 889 A CA 2.067 53.919 52.037 -0.308 0.000 0.620 889 A CB -0.671 18.050 19.000 -0.465 0.000 0.819 889 A HN 0.446 nan 8.150 nan 0.000 0.442 890 S N -0.106 115.509 115.700 -0.141 0.000 2.368 890 S HA -0.145 4.343 4.470 0.030 0.000 0.224 890 S C 1.974 176.548 174.600 -0.044 0.000 1.029 890 S CA 1.364 59.495 58.200 -0.115 0.000 0.988 890 S CB -0.490 62.670 63.200 -0.066 0.000 0.838 890 S HN 0.648 nan 8.310 nan 0.000 0.462 891 N N 1.650 120.391 118.700 0.068 0.000 2.120 891 N HA -0.131 4.627 4.740 0.030 0.000 0.188 891 N C 1.770 177.433 175.510 0.254 0.000 1.024 891 N CA 1.375 54.559 53.050 0.223 0.000 0.852 891 N CB -0.515 38.136 38.487 0.272 0.000 1.003 891 N HN 0.612 nan 8.380 nan 0.000 0.424 892 R N 1.129 121.737 120.500 0.179 0.000 2.237 892 R HA 0.036 4.394 4.340 0.030 0.000 0.219 892 R C 1.387 177.745 176.300 0.098 0.000 1.080 892 R CA 1.027 57.259 56.100 0.221 0.000 0.995 892 R CB -0.004 30.366 30.300 0.117 0.000 0.875 892 R HN -0.002 nan 8.270 nan 0.000 0.462 893 E N 0.651 120.819 120.200 -0.053 0.000 2.047 893 E HA -0.159 4.209 4.350 0.030 0.000 0.191 893 E C 1.803 178.248 176.600 -0.258 0.000 0.987 893 E CA 1.205 57.499 56.400 -0.177 0.000 0.799 893 E CB -0.405 29.111 29.700 -0.307 0.000 0.752 893 E HN 0.559 nan 8.360 nan 0.000 0.449 894 H N -1.176 117.712 119.070 -0.303 0.000 2.387 894 H HA -0.111 4.463 4.556 0.031 0.000 0.299 894 H C 2.019 176.934 175.328 -0.689 0.000 1.090 894 H CA 1.077 56.702 56.048 -0.705 0.000 1.332 894 H CB -0.387 28.604 29.762 -1.285 0.000 1.386 894 H HN 0.289 nan 8.280 nan 0.000 0.516 895 W N 1.196 122.436 121.300 -0.099 0.000 2.358 895 W HA -0.203 4.472 4.660 0.025 0.000 0.303 895 W C 2.859 179.371 176.519 -0.012 0.000 1.208 895 W CA 1.884 59.255 57.345 0.043 0.000 1.274 895 W CB -0.430 29.138 29.460 0.180 0.000 1.138 895 W HN 0.234 nan 8.180 nan 0.000 0.515 896 T N -1.327 113.334 114.554 0.177 0.000 2.833 896 T HA -0.238 4.130 4.350 0.030 0.000 0.269 896 T C 1.590 176.305 174.700 0.026 0.000 1.054 896 T CA 1.374 63.529 62.100 0.092 0.000 1.135 896 T CB -0.490 68.398 68.868 0.033 0.000 0.869 896 T HN 0.113 nan 8.240 nan 0.000 0.466 897 K N 1.168 121.536 120.400 -0.053 0.000 2.520 897 K HA 0.022 4.360 4.320 0.030 0.000 0.197 897 K C -0.304 176.264 176.600 -0.053 0.000 1.043 897 K CA 0.312 56.545 56.287 -0.090 0.000 0.944 897 K CB -0.229 32.164 32.500 -0.179 0.000 0.770 897 K HN 0.371 nan 8.250 nan 0.000 0.480 898 V N 1.180 121.106 119.914 0.019 0.000 2.357 898 V HA 0.350 4.488 4.120 0.030 0.000 0.284 898 V C -0.207 175.944 176.094 0.096 0.000 1.018 898 V CA -0.677 61.670 62.300 0.079 0.000 0.841 898 V CB 0.995 32.903 31.823 0.141 0.000 0.991 898 V HN 0.240 nan 8.190 nan 0.000 0.437 899 S N 0.000 115.729 115.700 0.049 0.000 2.498 899 S HA 0.000 4.488 4.470 0.030 0.000 0.327 899 S CA 0.000 58.215 58.200 0.025 0.000 1.107 899 S CB 0.000 63.210 63.200 0.016 0.000 0.593 899 S HN 0.000 nan 8.310 nan 0.000 0.517