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_A DATA FIRST_RESID 588 DATA SEQUENCE DGIQPVAAID SNFASFTYTP RSLPEDDTSM AILSMLQDMN FINNYKIDCP DATA SEQUENCE TLARFCLMVK KGYRDPPYHN WMHAFSVSHF CYLLYKNLEL TNYLEDIEIF DATA SEQUENCE ALFISCMCHD LDHRGTNNSF QVASKSVLAA LYSSEGSVME RHHFAQAIAI DATA SEQUENCE LNTHGCNIFD HFSRKDYQRM LDLMRDIILA TDLAHHLRIF KDLQKMAEVG DATA SEQUENCE YDRNNKQHHR LLLCLLMTSC DLSDQTKGWK TTRKIAELIY KEFFSXXXLE DATA SEQUENCE KAMXXXXMEM MDREKAYIPE LQISFMEHIA MPIYKLLQDL FPKAAELYER DATA SEQUENCE VASNREHWTK VSHK 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 588 D HA 0.000 nan 4.640 nan 0.000 0.175 588 D C 0.000 176.301 176.300 0.001 0.000 2.045 588 D CA 0.000 54.000 54.000 0.000 0.000 0.868 588 D CB 0.000 40.800 40.800 0.000 0.000 0.688 589 G N 1.483 110.287 108.800 0.006 0.000 2.787 589 G HA2 -0.114 3.852 3.960 0.011 0.000 0.685 589 G HA3 -0.114 3.852 3.960 0.011 0.000 0.685 589 G C -0.453 174.451 174.900 0.006 0.000 1.437 589 G CA -0.260 44.845 45.100 0.008 0.000 0.872 589 G HN 0.421 nan 8.290 nan 0.000 0.566 590 I N 1.403 121.978 120.570 0.008 0.000 2.533 590 I HA 0.106 4.282 4.170 0.011 0.000 0.284 590 I C 0.961 177.069 176.117 -0.015 0.000 1.109 590 I CA -0.362 60.940 61.300 0.003 0.000 1.412 590 I CB 1.017 39.024 38.000 0.012 0.000 1.396 590 I HN 0.392 nan 8.210 nan 0.000 0.543 591 Q N 8.315 128.097 119.800 -0.029 0.000 2.330 591 Q HA 0.162 4.508 4.340 0.011 0.000 0.279 591 Q C -2.186 173.770 176.000 -0.073 0.000 1.024 591 Q CA -1.860 53.910 55.803 -0.055 0.000 0.900 591 Q CB 0.175 28.864 28.738 -0.082 0.000 1.221 591 Q HN 0.289 nan 8.270 nan 0.000 0.396 592 P HA 0.031 nan 4.420 nan 0.000 0.280 592 P C 0.731 177.959 177.300 -0.119 0.000 1.244 592 P CA -0.196 62.862 63.100 -0.070 0.000 0.784 592 P CB 0.929 32.603 31.700 -0.044 0.000 0.913 593 V N 3.492 123.331 119.914 -0.125 0.000 2.277 593 V HA -0.360 3.767 4.120 0.011 0.000 0.255 593 V C 2.470 178.458 176.094 -0.176 0.000 1.074 593 V CA 3.080 65.258 62.300 -0.203 0.000 1.058 593 V CB -1.445 30.395 31.823 0.028 0.000 0.656 593 V HN 0.734 nan 8.190 nan 0.000 0.449 594 A N -1.131 121.653 122.820 -0.060 0.000 2.178 594 A HA 0.065 4.392 4.320 0.011 0.000 0.218 594 A C 2.187 179.736 177.584 -0.058 0.000 1.157 594 A CA 1.720 53.739 52.037 -0.031 0.000 0.689 594 A CB -0.448 18.550 19.000 -0.003 0.000 0.787 594 A HN 0.665 nan 8.150 nan 0.000 0.465 595 A N -0.514 122.250 122.820 -0.094 0.000 2.095 595 A HA 0.254 4.581 4.320 0.011 0.000 0.212 595 A C 1.885 179.403 177.584 -0.109 0.000 1.162 595 A CA 0.601 52.590 52.037 -0.080 0.000 0.753 595 A CB -0.327 18.631 19.000 -0.071 0.000 0.840 595 A HN 0.453 nan 8.150 nan 0.000 0.468 596 I N -0.649 119.794 120.570 -0.211 0.000 2.202 596 I HA -0.058 4.118 4.170 0.011 0.000 0.242 596 I C 0.403 176.458 176.117 -0.103 0.000 1.091 596 I CA 1.147 62.296 61.300 -0.251 0.000 1.368 596 I CB 0.141 37.746 38.000 -0.659 0.000 1.058 596 I HN 0.275 nan 8.210 nan 0.000 0.410 597 D N -0.927 119.426 120.400 -0.078 0.000 2.746 597 D HA -0.009 4.637 4.640 0.011 0.000 0.211 597 D C 0.512 176.841 176.300 0.049 0.000 1.242 597 D CA 0.216 54.244 54.000 0.047 0.000 0.790 597 D CB 1.390 42.288 40.800 0.164 0.000 1.744 597 D HN 0.009 nan 8.370 nan 0.000 0.520 598 S N 2.410 118.146 115.700 0.061 0.000 2.493 598 S HA -0.126 4.351 4.470 0.011 0.000 0.243 598 S C 0.915 175.556 174.600 0.069 0.000 0.991 598 S CA 0.965 59.198 58.200 0.055 0.000 0.957 598 S CB -0.105 63.124 63.200 0.049 0.000 0.756 598 S HN 0.533 nan 8.310 nan 0.000 0.521 599 N N -0.899 117.855 118.700 0.090 0.000 2.200 599 N HA 0.218 4.965 4.740 0.011 0.000 0.224 599 N C 0.331 175.837 175.510 -0.007 0.000 1.179 599 N CA -0.167 52.940 53.050 0.095 0.000 0.877 599 N CB 0.057 38.658 38.487 0.190 0.000 1.072 599 N HN 0.363 nan 8.380 nan 0.000 0.519 600 F N 1.984 121.752 119.950 -0.304 0.000 2.250 600 F HA -0.072 4.462 4.527 0.012 0.000 0.301 600 F C 1.803 177.538 175.800 -0.109 0.000 1.077 600 F CA 1.091 58.753 58.000 -0.563 0.000 1.348 600 F CB 0.156 38.973 39.000 -0.306 0.000 1.040 600 F HN 0.023 nan 8.300 nan 0.000 0.509 601 A N -1.103 121.745 122.820 0.048 0.000 2.460 601 A HA 0.362 4.689 4.320 0.011 0.000 0.258 601 A C 0.737 178.207 177.584 -0.190 0.000 1.300 601 A CA 0.338 52.359 52.037 -0.026 0.000 0.913 601 A CB -0.499 18.510 19.000 0.015 0.000 1.031 601 A HN 0.181 nan 8.150 nan 0.000 0.512 602 S N -1.522 114.123 115.700 -0.091 0.000 2.537 602 S HA 0.567 5.044 4.470 0.011 0.000 0.301 602 S C 0.363 174.966 174.600 0.004 0.000 1.092 602 S CA -0.520 57.611 58.200 -0.116 0.000 1.048 602 S CB 0.292 63.503 63.200 0.019 0.000 1.053 602 S HN 0.208 nan 8.310 nan 0.000 0.501 603 F N 2.259 122.243 119.950 0.057 0.000 2.408 603 F HA -0.017 4.518 4.527 0.013 0.000 0.300 603 F C 2.789 178.675 175.800 0.143 0.000 1.090 603 F CA 1.483 59.540 58.000 0.095 0.000 1.427 603 F CB -1.052 37.984 39.000 0.060 0.000 1.070 603 F HN 0.783 nan 8.300 nan 0.000 0.549 604 T N -3.394 111.334 114.554 0.291 0.000 3.085 604 T HA -0.142 4.215 4.350 0.011 0.000 0.263 604 T C 0.681 175.508 174.700 0.212 0.000 1.127 604 T CA 0.096 62.324 62.100 0.212 0.000 1.103 604 T CB -0.922 68.039 68.868 0.155 0.000 0.921 604 T HN 0.164 nan 8.240 nan 0.000 0.510 605 Y N 3.760 124.138 120.300 0.130 0.000 2.425 605 Y HA 0.369 4.925 4.550 0.011 0.000 0.331 605 Y C 0.435 176.379 175.900 0.073 0.000 1.157 605 Y CA -0.634 57.524 58.100 0.097 0.000 1.372 605 Y CB 0.767 39.284 38.460 0.094 0.000 1.253 605 Y HN 0.193 nan 8.280 nan 0.000 0.536 606 T N 6.640 120.802 114.554 -0.653 0.000 2.832 606 T HA 0.293 4.649 4.350 0.011 0.000 0.313 606 T C -1.958 172.301 174.700 -0.735 0.000 1.035 606 T CA -2.120 59.691 62.100 -0.481 0.000 0.950 606 T CB 1.241 69.946 68.868 -0.272 0.000 0.984 606 T HN 0.566 nan 8.240 nan 0.000 0.486 607 P HA -0.098 nan 4.420 nan 0.000 0.220 607 P C 1.259 178.559 177.300 0.001 0.000 1.148 607 P CA 0.696 63.665 63.100 -0.219 0.000 0.803 607 P CB 0.217 31.743 31.700 -0.289 0.000 0.782 608 R N 0.483 120.945 120.500 -0.062 0.000 2.293 608 R HA -0.031 4.315 4.340 0.011 0.000 0.219 608 R C 2.193 178.469 176.300 -0.040 0.000 1.091 608 R CA 1.420 57.507 56.100 -0.022 0.000 1.004 608 R CB -0.458 29.822 30.300 -0.035 0.000 0.865 608 R HN 0.314 nan 8.270 nan 0.000 0.469 609 S N -0.351 115.296 115.700 -0.088 0.000 2.575 609 S HA 0.056 4.532 4.470 0.011 0.000 0.215 609 S C 0.545 175.141 174.600 -0.006 0.000 0.966 609 S CA -0.377 57.784 58.200 -0.064 0.000 0.911 609 S CB 0.084 63.219 63.200 -0.107 0.000 0.780 609 S HN 0.071 nan 8.310 nan 0.000 0.514 610 L N 3.168 124.412 121.223 0.036 0.000 2.367 610 L HA 0.453 4.800 4.340 0.011 0.000 0.275 610 L C -2.416 174.446 176.870 -0.013 0.000 1.129 610 L CA -1.870 53.010 54.840 0.066 0.000 0.839 610 L CB 0.341 42.481 42.059 0.136 0.000 1.133 610 L HN 0.019 nan 8.230 nan 0.000 0.453 611 P HA 0.009 nan 4.420 nan 0.000 0.267 611 P C 0.177 177.443 177.300 -0.057 0.000 1.200 611 P CA -0.073 63.013 63.100 -0.022 0.000 0.772 611 P CB 0.554 32.249 31.700 -0.009 0.000 0.855 612 E N 1.124 121.301 120.200 -0.039 0.000 2.160 612 E HA -0.240 4.117 4.350 0.011 0.000 0.195 612 E C 0.725 177.314 176.600 -0.018 0.000 0.991 612 E CA 1.301 57.687 56.400 -0.024 0.000 0.810 612 E CB -0.097 29.624 29.700 0.036 0.000 0.742 612 E HN 0.380 nan 8.360 nan 0.000 0.466 613 D N 0.418 120.805 120.400 -0.021 0.000 2.310 613 D HA -0.105 4.541 4.640 0.011 0.000 0.212 613 D C 0.604 176.888 176.300 -0.027 0.000 0.965 613 D CA 0.743 54.730 54.000 -0.022 0.000 0.879 613 D CB -0.030 40.759 40.800 -0.017 0.000 0.921 613 D HN 0.212 nan 8.370 nan 0.000 0.510 614 D N -1.239 119.136 120.400 -0.042 0.000 2.369 614 D HA -0.012 4.635 4.640 0.011 0.000 0.211 614 D C 1.931 178.196 176.300 -0.058 0.000 1.077 614 D CA 0.368 54.347 54.000 -0.035 0.000 0.842 614 D CB 0.173 40.959 40.800 -0.023 0.000 0.947 614 D HN 0.233 nan 8.370 nan 0.000 0.509 615 T N -2.402 112.070 114.554 -0.137 0.000 2.857 615 T HA -0.063 4.294 4.350 0.011 0.000 0.266 615 T C 2.050 176.823 174.700 0.121 0.000 1.048 615 T CA 0.904 62.810 62.100 -0.325 0.000 1.139 615 T CB -0.169 68.271 68.868 -0.713 0.000 0.874 615 T HN -0.119 nan 8.240 nan 0.000 0.455 616 S N 1.598 117.388 115.700 0.150 0.000 2.356 616 S HA -0.018 4.458 4.470 0.011 0.000 0.223 616 S C 1.968 176.678 174.600 0.184 0.000 1.032 616 S CA 1.407 59.718 58.200 0.186 0.000 1.005 616 S CB -0.542 62.683 63.200 0.041 0.000 0.867 616 S HN 0.352 nan 8.310 nan 0.000 0.449 617 M N 2.354 122.020 119.600 0.110 0.000 2.149 617 M HA -0.001 4.485 4.480 0.011 0.000 0.261 617 M C 1.958 178.332 176.300 0.124 0.000 1.064 617 M CA 1.382 56.736 55.300 0.089 0.000 1.102 617 M CB -0.856 31.765 32.600 0.035 0.000 1.369 617 M HN 0.288 nan 8.290 nan 0.000 0.408 618 A N -0.269 122.664 122.820 0.187 0.000 2.014 618 A HA -0.037 4.289 4.320 0.011 0.000 0.218 618 A C 2.039 179.868 177.584 0.408 0.000 1.163 618 A CA 1.132 53.328 52.037 0.265 0.000 0.652 618 A CB -0.800 18.466 19.000 0.444 0.000 0.808 618 A HN 0.506 nan 8.150 nan 0.000 0.449 619 I N 0.503 121.382 120.570 0.514 0.000 2.127 619 I HA -0.261 3.916 4.170 0.011 0.000 0.241 619 I C 2.435 178.754 176.117 0.338 0.000 1.075 619 I CA 1.476 63.098 61.300 0.537 0.000 1.334 619 I CB -1.267 37.094 38.000 0.602 0.000 1.040 619 I HN 0.339 nan 8.210 nan 0.000 0.405 620 L N -0.256 121.117 121.223 0.250 0.000 2.131 620 L HA -0.181 4.166 4.340 0.011 0.000 0.210 620 L C 2.607 179.523 176.870 0.078 0.000 1.092 620 L CA 1.068 56.004 54.840 0.159 0.000 0.759 620 L CB -0.899 41.235 42.059 0.126 0.000 0.903 620 L HN 0.152 nan 8.230 nan 0.000 0.435 621 S N -0.175 115.553 115.700 0.046 0.000 2.382 621 S HA -0.094 4.383 4.470 0.011 0.000 0.228 621 S C 2.036 176.585 174.600 -0.085 0.000 1.027 621 S CA 1.372 59.548 58.200 -0.040 0.000 0.991 621 S CB -0.138 62.989 63.200 -0.122 0.000 0.823 621 S HN 0.332 nan 8.310 nan 0.000 0.469 622 M N 0.543 120.087 119.600 -0.094 0.000 2.156 622 M HA 0.013 4.499 4.480 0.011 0.000 0.264 622 M C 1.898 178.065 176.300 -0.221 0.000 1.067 622 M CA 1.176 56.285 55.300 -0.319 0.000 1.131 622 M CB -0.510 31.892 32.600 -0.330 0.000 1.368 622 M HN 0.245 nan 8.290 nan 0.000 0.416 623 L N -0.023 121.112 121.223 -0.147 0.000 2.131 623 L HA -0.229 4.117 4.340 0.011 0.000 0.210 623 L C 2.637 179.475 176.870 -0.052 0.000 1.092 623 L CA 1.327 56.122 54.840 -0.076 0.000 0.759 623 L CB -0.622 41.487 42.059 0.083 0.000 0.903 623 L HN 0.407 nan 8.230 nan 0.000 0.435 624 Q N 0.450 120.227 119.800 -0.039 0.000 2.046 624 Q HA -0.267 4.079 4.340 0.011 0.000 0.200 624 Q C 1.789 177.744 176.000 -0.076 0.000 0.975 624 Q CA 2.161 57.938 55.803 -0.042 0.000 0.836 624 Q CB -0.083 28.643 28.738 -0.020 0.000 0.896 624 Q HN 0.379 nan 8.270 nan 0.000 0.428 625 D N -0.600 119.766 120.400 -0.056 0.000 2.219 625 D HA -0.089 4.557 4.640 0.011 0.000 0.205 625 D C 1.563 177.828 176.300 -0.058 0.000 0.970 625 D CA 0.996 54.998 54.000 0.003 0.000 0.851 625 D CB 0.111 40.986 40.800 0.126 0.000 0.943 625 D HN 0.354 nan 8.370 nan 0.000 0.488 626 M N -0.794 118.666 119.600 -0.233 0.000 2.595 626 M HA 0.050 4.536 4.480 0.011 0.000 0.248 626 M C 0.615 176.483 176.300 -0.719 0.000 1.119 626 M CA 0.268 55.153 55.300 -0.692 0.000 1.079 626 M CB 0.159 32.163 32.600 -0.994 0.000 1.472 626 M HN -0.015 nan 8.290 nan 0.000 0.501 627 N N -1.136 117.317 118.700 -0.411 0.000 2.925 627 N HA -0.211 4.536 4.740 0.011 0.000 0.244 627 N C 0.183 175.471 175.510 -0.370 0.000 1.000 627 N CA 0.710 53.560 53.050 -0.332 0.000 0.895 627 N CB -1.766 36.550 38.487 -0.285 0.000 1.119 627 N HN 0.411 nan 8.380 nan 0.000 0.569 628 F N 0.403 120.213 119.950 -0.234 0.000 2.206 628 F HA 0.163 4.696 4.527 0.010 0.000 0.298 628 F C 2.216 177.915 175.800 -0.168 0.000 1.090 628 F CA 0.965 58.784 58.000 -0.301 0.000 1.323 628 F CB -0.102 38.694 39.000 -0.339 0.000 1.028 628 F HN 0.150 nan 8.300 nan 0.000 0.492 629 I N 0.266 120.888 120.570 0.086 0.000 2.163 629 I HA -0.339 3.837 4.170 0.011 0.000 0.243 629 I C 2.189 178.339 176.117 0.055 0.000 1.085 629 I CA 1.707 63.060 61.300 0.088 0.000 1.347 629 I CB -0.577 37.464 38.000 0.068 0.000 1.044 629 I HN 0.198 nan 8.210 nan 0.000 0.408 630 N N 1.486 120.185 118.700 -0.002 0.000 2.062 630 N HA -0.233 4.513 4.740 0.011 0.000 0.191 630 N C 1.672 177.161 175.510 -0.034 0.000 1.042 630 N CA 1.890 54.928 53.050 -0.020 0.000 0.845 630 N CB -0.283 38.175 38.487 -0.048 0.000 1.024 630 N HN 0.162 nan 8.380 nan 0.000 0.424 631 N N -0.878 117.758 118.700 -0.106 0.000 2.149 631 N HA -0.154 4.592 4.740 0.011 0.000 0.188 631 N C 0.814 176.264 175.510 -0.100 0.000 1.019 631 N CA 1.473 54.419 53.050 -0.173 0.000 0.857 631 N CB -0.229 38.060 38.487 -0.330 0.000 0.997 631 N HN 0.497 nan 8.380 nan 0.000 0.426 632 Y N -0.048 120.273 120.300 0.037 0.000 2.458 632 Y HA 0.250 4.806 4.550 0.011 0.000 0.256 632 Y C -0.032 175.932 175.900 0.105 0.000 1.159 632 Y CA -0.643 57.506 58.100 0.082 0.000 1.261 632 Y CB 0.351 38.880 38.460 0.116 0.000 1.119 632 Y HN -0.118 nan 8.280 nan 0.000 0.524 633 K N 1.060 121.565 120.400 0.175 0.000 3.278 633 K HA -0.222 4.105 4.320 0.011 0.000 0.270 633 K C -0.637 176.027 176.600 0.107 0.000 0.955 633 K CA 0.420 56.756 56.287 0.082 0.000 0.723 633 K CB -1.967 30.529 32.500 -0.005 0.000 1.382 633 K HN 0.411 nan 8.250 nan 0.000 0.461 634 I N 1.255 121.926 120.570 0.168 0.000 2.471 634 I HA -0.019 4.157 4.170 0.011 0.000 0.286 634 I C 0.912 177.112 176.117 0.138 0.000 1.079 634 I CA -0.382 61.033 61.300 0.192 0.000 1.398 634 I CB 0.513 38.633 38.000 0.201 0.000 1.403 634 I HN 0.175 nan 8.210 nan 0.000 0.530 635 D N 4.615 125.107 120.400 0.154 0.000 2.450 635 D HA -0.004 4.642 4.640 0.011 0.000 0.247 635 D C 0.745 177.100 176.300 0.091 0.000 1.162 635 D CA 0.035 54.102 54.000 0.113 0.000 0.879 635 D CB 0.980 41.855 40.800 0.125 0.000 1.163 635 D HN 0.554 nan 8.370 nan 0.000 0.472 636 C N 5.112 124.455 119.300 0.073 0.000 2.476 636 C HA 0.019 4.486 4.460 0.011 0.000 0.278 636 C C -0.420 174.607 174.990 0.062 0.000 1.274 636 C CA 0.265 59.325 59.018 0.070 0.000 1.713 636 C CB -1.121 26.652 27.740 0.056 0.000 2.039 636 C HN 0.755 nan 8.230 nan 0.000 0.484 637 P HA -0.115 nan 4.420 nan 0.000 0.216 637 P C 1.310 178.630 177.300 0.034 0.000 1.150 637 P CA 1.953 65.072 63.100 0.032 0.000 0.843 637 P CB -0.432 31.278 31.700 0.016 0.000 0.787 638 T N 0.286 114.862 114.554 0.037 0.000 2.746 638 T HA -0.116 4.241 4.350 0.011 0.000 0.267 638 T C 1.768 176.515 174.700 0.078 0.000 1.039 638 T CA 0.999 63.117 62.100 0.030 0.000 1.142 638 T CB -0.752 68.124 68.868 0.012 0.000 0.866 638 T HN 0.020 nan 8.240 nan 0.000 0.444 639 L N 1.172 122.456 121.223 0.102 0.000 2.156 639 L HA 0.254 4.600 4.340 0.011 0.000 0.208 639 L C 2.513 179.503 176.870 0.201 0.000 1.095 639 L CA 1.425 56.365 54.840 0.167 0.000 0.770 639 L CB -0.926 41.233 42.059 0.167 0.000 0.914 639 L HN 0.185 nan 8.230 nan 0.000 0.439 640 A N -0.011 122.885 122.820 0.128 0.000 1.858 640 A HA -0.232 4.095 4.320 0.011 0.000 0.216 640 A C 2.420 180.046 177.584 0.069 0.000 1.190 640 A CA 1.927 54.020 52.037 0.094 0.000 0.617 640 A CB -0.562 18.472 19.000 0.056 0.000 0.827 640 A HN 0.486 nan 8.150 nan 0.000 0.443 641 R N -1.947 118.587 120.500 0.056 0.000 2.091 641 R HA -0.131 4.216 4.340 0.011 0.000 0.238 641 R C 2.026 178.341 176.300 0.025 0.000 1.136 641 R CA 1.588 57.700 56.100 0.019 0.000 0.959 641 R CB -0.574 29.728 30.300 0.004 0.000 0.856 641 R HN 0.589 nan 8.270 nan 0.000 0.437 642 F N 1.068 120.990 119.950 -0.046 0.000 2.069 642 F HA -0.300 4.233 4.527 0.011 0.000 0.298 642 F C 2.159 177.940 175.800 -0.032 0.000 1.113 642 F CA 1.394 59.361 58.000 -0.055 0.000 1.214 642 F CB -0.500 38.464 39.000 -0.061 0.000 0.978 642 F HN -0.016 nan 8.300 nan 0.000 0.474 643 C N -0.041 119.249 119.300 -0.017 0.000 2.440 643 C HA -0.112 4.355 4.460 0.011 0.000 0.278 643 C C 2.670 177.509 174.990 -0.252 0.000 1.295 643 C CA 0.459 59.419 59.018 -0.097 0.000 1.738 643 C CB -1.421 26.407 27.740 0.147 0.000 1.987 643 C HN 0.516 nan 8.230 nan 0.000 0.492 644 L N -0.096 121.016 121.223 -0.184 0.000 2.093 644 L HA -0.054 4.292 4.340 0.011 0.000 0.208 644 L C 2.416 179.125 176.870 -0.269 0.000 1.085 644 L CA 1.708 56.417 54.840 -0.218 0.000 0.755 644 L CB -0.979 41.004 42.059 -0.127 0.000 0.904 644 L HN 0.264 nan 8.230 nan 0.000 0.435 645 M N -1.344 118.100 119.600 -0.260 0.000 2.099 645 M HA -0.134 4.352 4.480 0.011 0.000 0.262 645 M C 2.263 178.378 176.300 -0.309 0.000 1.067 645 M CA 1.725 56.872 55.300 -0.255 0.000 1.124 645 M CB -0.393 32.070 32.600 -0.228 0.000 1.353 645 M HN 0.133 nan 8.290 nan 0.000 0.410 646 V N -0.465 119.185 119.914 -0.440 0.000 2.407 646 V HA -0.256 3.871 4.120 0.011 0.000 0.248 646 V C 2.152 178.130 176.094 -0.193 0.000 1.055 646 V CA 2.377 64.493 62.300 -0.306 0.000 1.049 646 V CB -0.801 30.867 31.823 -0.259 0.000 0.662 646 V HN 0.662 nan 8.190 nan 0.000 0.455 647 K N 0.212 120.296 120.400 -0.528 0.000 2.103 647 K HA -0.260 4.066 4.320 0.011 0.000 0.207 647 K C 2.248 178.651 176.600 -0.329 0.000 1.048 647 K CA 1.996 57.774 56.287 -0.849 0.000 0.930 647 K CB -0.233 31.496 32.500 -1.286 0.000 0.716 647 K HN 0.460 nan 8.250 nan 0.000 0.444 648 K N 0.005 120.252 120.400 -0.255 0.000 2.288 648 K HA -0.008 4.318 4.320 0.011 0.000 0.201 648 K C 1.593 178.149 176.600 -0.074 0.000 1.048 648 K CA 1.344 57.542 56.287 -0.147 0.000 0.956 648 K CB -0.238 32.172 32.500 -0.150 0.000 0.746 648 K HN 0.303 nan 8.250 nan 0.000 0.461 649 G N -1.283 107.473 108.800 -0.074 0.000 2.777 649 G HA2 -0.061 3.906 3.960 0.011 0.000 0.211 649 G HA3 -0.061 3.906 3.960 0.011 0.000 0.211 649 G C -0.246 174.595 174.900 -0.099 0.000 1.149 649 G CA -0.201 44.841 45.100 -0.096 0.000 0.785 649 G HN 0.188 nan 8.290 nan 0.000 0.536 650 Y N 1.767 122.067 120.300 0.000 0.000 2.442 650 Y HA 0.248 4.804 4.550 0.010 0.000 0.330 650 Y C 1.451 177.387 175.900 0.060 0.000 1.129 650 Y CA -0.337 57.806 58.100 0.072 0.000 1.365 650 Y CB 0.593 39.151 38.460 0.164 0.000 1.233 650 Y HN -0.052 nan 8.280 nan 0.000 0.529 651 R N 2.420 123.037 120.500 0.195 0.000 2.738 651 R HA 0.073 4.420 4.340 0.011 0.000 0.275 651 R C -0.580 175.845 176.300 0.207 0.000 1.121 651 R CA -0.146 56.049 56.100 0.158 0.000 1.207 651 R CB 0.309 30.686 30.300 0.129 0.000 1.141 651 R HN 0.691 nan 8.270 nan 0.000 0.571 652 D N 1.170 121.659 120.400 0.148 0.000 2.502 652 D HA 0.216 4.862 4.640 0.011 0.000 0.301 652 D C -2.198 174.172 176.300 0.117 0.000 1.202 652 D CA -1.360 52.722 54.000 0.136 0.000 0.878 652 D CB 0.772 41.638 40.800 0.110 0.000 1.062 652 D HN 0.251 nan 8.370 nan 0.000 0.499 653 P HA 0.194 nan 4.420 nan 0.000 0.273 653 P C -1.892 175.474 177.300 0.111 0.000 1.250 653 P CA -0.995 62.183 63.100 0.131 0.000 0.793 653 P CB 0.679 32.488 31.700 0.181 0.000 1.011 654 P HA -0.158 nan 4.420 nan 0.000 0.216 654 P C 1.211 178.583 177.300 0.121 0.000 1.150 654 P CA 1.590 64.755 63.100 0.109 0.000 0.843 654 P CB -0.152 31.618 31.700 0.117 0.000 0.787 655 Y N -2.578 117.691 120.300 -0.052 0.000 2.769 655 Y HA 0.185 4.742 4.550 0.012 0.000 0.266 655 Y C 1.187 176.916 175.900 -0.286 0.000 1.091 655 Y CA 0.163 58.153 58.100 -0.183 0.000 1.272 655 Y CB -0.065 38.230 38.460 -0.276 0.000 1.469 655 Y HN -0.181 nan 8.280 nan 0.000 0.475 656 H N 2.979 121.904 119.070 -0.242 0.000 3.680 656 H HA 0.174 4.736 4.556 0.010 0.000 0.204 656 H C -0.811 174.477 175.328 -0.066 0.000 1.738 656 H CA 0.425 56.244 56.048 -0.381 0.000 1.409 656 H CB -1.302 28.137 29.762 -0.538 0.000 1.730 656 H HN 0.491 nan 8.280 nan 0.000 0.684 657 N N -1.028 117.659 118.700 -0.022 0.000 3.038 657 N HA -0.049 4.698 4.740 0.011 0.000 0.307 657 N C 1.092 176.490 175.510 -0.186 0.000 1.441 657 N CA -0.998 52.088 53.050 0.061 0.000 0.772 657 N CB 0.325 38.849 38.487 0.061 0.000 1.651 657 N HN 0.262 nan 8.380 nan 0.000 0.593 658 W N 0.300 121.382 121.300 -0.364 0.000 2.335 658 W HA -0.174 4.493 4.660 0.012 0.000 0.311 658 W C 0.943 177.299 176.519 -0.272 0.000 1.213 658 W CA 1.263 58.279 57.345 -0.548 0.000 1.274 658 W CB -0.120 29.172 29.460 -0.279 0.000 1.148 658 W HN 0.300 nan 8.180 nan 0.000 0.498 659 M N 0.557 119.918 119.600 -0.399 0.000 2.108 659 M HA -0.269 4.217 4.480 0.011 0.000 0.257 659 M C 2.052 178.163 176.300 -0.316 0.000 1.071 659 M CA 2.397 57.491 55.300 -0.344 0.000 1.093 659 M CB -2.182 30.341 32.600 -0.129 0.000 1.345 659 M HN 0.265 nan 8.290 nan 0.000 0.403 660 H N 0.344 119.169 119.070 -0.409 0.000 2.290 660 H HA -0.068 4.494 4.556 0.011 0.000 0.298 660 H C 1.879 176.983 175.328 -0.372 0.000 1.087 660 H CA 2.838 58.628 56.048 -0.430 0.000 1.291 660 H CB -0.232 29.166 29.762 -0.606 0.000 1.369 660 H HN 0.298 nan 8.280 nan 0.000 0.492 661 A N 0.218 122.641 122.820 -0.661 0.000 1.883 661 A HA -0.171 4.155 4.320 0.011 0.000 0.217 661 A C 2.460 179.622 177.584 -0.704 0.000 1.186 661 A CA 1.597 53.245 52.037 -0.650 0.000 0.624 661 A CB -1.424 17.162 19.000 -0.690 0.000 0.822 661 A HN 0.608 nan 8.150 nan 0.000 0.444 662 F N 2.171 121.416 119.950 -1.174 0.000 2.126 662 F HA -0.229 4.305 4.527 0.011 0.000 0.299 662 F C 2.672 178.226 175.800 -0.410 0.000 1.096 662 F CA 2.199 59.630 58.000 -0.948 0.000 1.255 662 F CB -0.378 37.958 39.000 -1.106 0.000 0.997 662 F HN 0.309 nan 8.300 nan 0.000 0.479 663 S N -0.717 114.695 115.700 -0.479 0.000 2.436 663 S HA -0.076 4.400 4.470 0.011 0.000 0.228 663 S C 1.954 176.414 174.600 -0.233 0.000 1.014 663 S CA 0.988 58.989 58.200 -0.332 0.000 0.950 663 S CB -1.009 62.104 63.200 -0.145 0.000 0.784 663 S HN 0.202 nan 8.310 nan 0.000 0.504 664 V N 2.089 121.808 119.914 -0.325 0.000 2.358 664 V HA -0.111 4.016 4.120 0.011 0.000 0.246 664 V C 2.821 178.813 176.094 -0.172 0.000 1.047 664 V CA 1.989 64.152 62.300 -0.229 0.000 1.035 664 V CB -1.144 30.479 31.823 -0.333 0.000 0.658 664 V HN 0.526 nan 8.190 nan 0.000 0.452 665 S N -1.072 114.428 115.700 -0.334 0.000 2.368 665 S HA -0.228 4.249 4.470 0.011 0.000 0.225 665 S C 2.016 176.518 174.600 -0.164 0.000 1.030 665 S CA 1.493 59.432 58.200 -0.436 0.000 0.999 665 S CB -0.504 62.300 63.200 -0.660 0.000 0.844 665 S HN 0.750 nan 8.310 nan 0.000 0.459 666 H N -0.186 118.687 119.070 -0.328 0.000 2.423 666 H HA -0.050 4.513 4.556 0.011 0.000 0.297 666 H C 1.981 177.353 175.328 0.072 0.000 1.075 666 H CA 1.273 57.213 56.048 -0.180 0.000 1.342 666 H CB -0.337 29.160 29.762 -0.442 0.000 1.395 666 H HN 0.426 nan 8.280 nan 0.000 0.530 667 F N 0.932 120.829 119.950 -0.087 0.000 2.186 667 F HA -0.142 4.392 4.527 0.011 0.000 0.299 667 F C 2.967 178.754 175.800 -0.021 0.000 1.090 667 F CA 1.226 59.202 58.000 -0.039 0.000 1.307 667 F CB -0.953 38.059 39.000 0.019 0.000 1.019 667 F HN 0.308 nan 8.300 nan 0.000 0.489 668 C N -0.054 119.315 119.300 0.114 0.000 2.413 668 C HA -0.273 4.193 4.460 0.011 0.000 0.276 668 C C 2.767 177.841 174.990 0.140 0.000 1.248 668 C CA 1.599 60.695 59.018 0.130 0.000 1.742 668 C CB -1.676 26.182 27.740 0.196 0.000 2.017 668 C HN 0.640 nan 8.230 nan 0.000 0.481 669 Y N 1.210 121.535 120.300 0.042 0.000 2.181 669 Y HA -0.038 4.519 4.550 0.011 0.000 0.288 669 Y C 2.125 177.920 175.900 -0.175 0.000 1.146 669 Y CA 1.886 59.968 58.100 -0.029 0.000 1.164 669 Y CB -0.497 37.936 38.460 -0.046 0.000 0.982 669 Y HN 0.326 nan 8.280 nan 0.000 0.515 670 L N -0.383 120.557 121.223 -0.472 0.000 2.083 670 L HA -0.233 4.113 4.340 0.011 0.000 0.209 670 L C 2.391 178.962 176.870 -0.498 0.000 1.083 670 L CA 1.149 55.630 54.840 -0.598 0.000 0.752 670 L CB -0.561 41.185 42.059 -0.522 0.000 0.899 670 L HN 0.327 nan 8.230 nan 0.000 0.433 671 L N -1.708 119.257 121.223 -0.429 0.000 2.056 671 L HA -0.251 4.096 4.340 0.011 0.000 0.207 671 L C 2.595 179.301 176.870 -0.273 0.000 1.078 671 L CA 1.252 55.888 54.840 -0.340 0.000 0.749 671 L CB -0.711 41.155 42.059 -0.321 0.000 0.901 671 L HN 0.195 nan 8.230 nan 0.000 0.433 672 Y N 1.330 121.446 120.300 -0.305 0.000 2.053 672 Y HA -0.310 4.246 4.550 0.011 0.000 0.277 672 Y C 2.698 178.399 175.900 -0.331 0.000 1.159 672 Y CA 1.722 59.669 58.100 -0.254 0.000 1.125 672 Y CB -0.000 38.352 38.460 -0.179 0.000 0.969 672 Y HN -0.055 nan 8.280 nan 0.000 0.492 673 K N 0.259 120.486 120.400 -0.289 0.000 2.026 673 K HA -0.148 4.178 4.320 0.011 0.000 0.208 673 K C 1.644 178.020 176.600 -0.375 0.000 1.048 673 K CA 1.671 57.735 56.287 -0.371 0.000 0.929 673 K CB -0.544 31.640 32.500 -0.527 0.000 0.713 673 K HN 0.537 nan 8.250 nan 0.000 0.439 674 N N 0.421 118.874 118.700 -0.411 0.000 2.395 674 N HA 0.032 4.778 4.740 0.011 0.000 0.175 674 N C 1.732 177.119 175.510 -0.204 0.000 1.029 674 N CA 0.478 53.317 53.050 -0.351 0.000 0.897 674 N CB 0.361 38.487 38.487 -0.601 0.000 0.991 674 N HN 0.132 nan 8.380 nan 0.000 0.441 675 L N 0.692 121.758 121.223 -0.262 0.000 2.554 675 L HA 0.177 4.524 4.340 0.011 0.000 0.225 675 L C -0.333 176.422 176.870 -0.191 0.000 1.104 675 L CA 0.200 54.859 54.840 -0.301 0.000 0.866 675 L CB -0.116 41.517 42.059 -0.710 0.000 1.047 675 L HN 0.026 nan 8.230 nan 0.000 0.468 676 E N 0.445 120.495 120.200 -0.250 0.000 2.260 676 E HA -0.207 4.149 4.350 0.011 0.000 0.204 676 E C 0.863 177.418 176.600 -0.076 0.000 1.319 676 E CA -0.110 56.155 56.400 -0.225 0.000 0.679 676 E CB -1.490 28.157 29.700 -0.087 0.000 1.158 676 E HN 0.422 nan 8.360 nan 0.000 0.376 677 L N -0.149 120.946 121.223 -0.214 0.000 2.265 677 L HA -0.148 4.198 4.340 0.011 0.000 0.215 677 L C 2.668 179.597 176.870 0.098 0.000 1.117 677 L CA 1.832 56.672 54.840 -0.000 0.000 0.782 677 L CB -0.683 41.341 42.059 -0.059 0.000 0.914 677 L HN 0.497 nan 8.230 nan 0.000 0.441 678 T N -4.076 110.431 114.554 -0.078 0.000 3.007 678 T HA -0.090 4.267 4.350 0.011 0.000 0.270 678 T C 1.465 176.173 174.700 0.013 0.000 1.107 678 T CA 0.856 62.957 62.100 0.001 0.000 1.118 678 T CB -0.333 68.497 68.868 -0.064 0.000 0.889 678 T HN 0.283 nan 8.240 nan 0.000 0.506 679 N N 0.215 118.898 118.700 -0.029 0.000 2.412 679 N HA 0.117 4.863 4.740 0.011 0.000 0.184 679 N C 0.433 175.773 175.510 -0.283 0.000 1.101 679 N CA 0.520 53.457 53.050 -0.188 0.000 0.881 679 N CB -0.045 38.237 38.487 -0.341 0.000 0.969 679 N HN 0.591 nan 8.380 nan 0.000 0.459 680 Y N -0.376 119.964 120.300 0.065 0.000 2.638 680 Y HA 0.384 4.941 4.550 0.012 0.000 0.275 680 Y C 0.819 176.765 175.900 0.075 0.000 1.122 680 Y CA -0.097 58.053 58.100 0.084 0.000 1.266 680 Y CB 0.663 39.090 38.460 -0.055 0.000 1.317 680 Y HN -0.189 nan 8.280 nan 0.000 0.501 681 L N -0.162 121.203 121.223 0.236 0.000 2.283 681 L HA 0.449 4.796 4.340 0.011 0.000 0.259 681 L C -0.515 176.533 176.870 0.296 0.000 1.027 681 L CA -1.155 53.825 54.840 0.233 0.000 0.828 681 L CB 2.225 44.407 42.059 0.205 0.000 1.380 681 L HN -0.086 nan 8.230 nan 0.000 0.425 682 E N -0.146 120.262 120.200 0.347 0.000 2.318 682 E HA 0.066 4.423 4.350 0.011 0.000 0.265 682 E C -0.392 176.389 176.600 0.301 0.000 1.069 682 E CA -0.636 55.932 56.400 0.279 0.000 0.893 682 E CB 1.049 30.892 29.700 0.239 0.000 1.076 682 E HN 0.464 nan 8.360 nan 0.000 0.414 683 D N 1.074 121.650 120.400 0.294 0.000 2.104 683 D HA -0.190 4.457 4.640 0.011 0.000 0.194 683 D C 1.642 178.222 176.300 0.467 0.000 0.994 683 D CA 1.026 55.281 54.000 0.426 0.000 0.830 683 D CB -0.072 40.921 40.800 0.321 0.000 0.959 683 D HN 0.411 nan 8.370 nan 0.000 0.452 684 I N 0.688 121.473 120.570 0.358 0.000 2.361 684 I HA -0.274 3.903 4.170 0.011 0.000 0.251 684 I C 1.759 178.028 176.117 0.252 0.000 1.133 684 I CA 1.402 62.875 61.300 0.289 0.000 1.413 684 I CB 0.103 38.188 38.000 0.142 0.000 1.073 684 I HN -0.009 nan 8.210 nan 0.000 0.424 685 E N 0.705 121.061 120.200 0.260 0.000 2.072 685 E HA -0.193 4.164 4.350 0.011 0.000 0.191 685 E C 2.187 178.948 176.600 0.270 0.000 0.985 685 E CA 1.514 58.058 56.400 0.240 0.000 0.801 685 E CB -0.090 29.770 29.700 0.268 0.000 0.750 685 E HN 0.526 nan 8.360 nan 0.000 0.452 686 I N 0.639 121.425 120.570 0.359 0.000 2.163 686 I HA -0.278 3.898 4.170 0.011 0.000 0.243 686 I C 2.274 178.644 176.117 0.421 0.000 1.085 686 I CA 1.197 62.758 61.300 0.435 0.000 1.347 686 I CB -0.316 38.046 38.000 0.604 0.000 1.044 686 I HN 0.103 nan 8.210 nan 0.000 0.408 687 F N 1.503 121.471 119.950 0.030 0.000 2.091 687 F HA -0.368 4.166 4.527 0.011 0.000 0.299 687 F C 2.609 178.423 175.800 0.023 0.000 1.103 687 F CA 1.462 59.282 58.000 -0.300 0.000 1.228 687 F CB -0.050 38.632 39.000 -0.530 0.000 0.984 687 F HN 0.061 nan 8.300 nan 0.000 0.477 688 A N 0.045 122.880 122.820 0.025 0.000 1.940 688 A HA -0.226 4.101 4.320 0.011 0.000 0.219 688 A C 1.952 179.572 177.584 0.060 0.000 1.176 688 A CA 1.715 53.730 52.037 -0.037 0.000 0.631 688 A CB -1.093 17.913 19.000 0.009 0.000 0.814 688 A HN 0.513 nan 8.150 nan 0.000 0.446 689 L N -1.665 119.645 121.223 0.144 0.000 2.017 689 L HA -0.080 4.267 4.340 0.011 0.000 0.208 689 L C 2.203 179.177 176.870 0.175 0.000 1.073 689 L CA 2.296 57.228 54.840 0.153 0.000 0.745 689 L CB -0.721 41.447 42.059 0.181 0.000 0.894 689 L HN 0.411 nan 8.230 nan 0.000 0.432 690 F N -0.303 119.711 119.950 0.107 0.000 2.102 690 F HA -0.230 4.304 4.527 0.011 0.000 0.298 690 F C 2.209 178.071 175.800 0.104 0.000 1.105 690 F CA 1.618 59.697 58.000 0.133 0.000 1.239 690 F CB -0.084 39.050 39.000 0.223 0.000 0.991 690 F HN 0.043 nan 8.300 nan 0.000 0.474 691 I N -0.378 120.301 120.570 0.182 0.000 2.315 691 I HA -0.228 3.949 4.170 0.011 0.000 0.248 691 I C 2.497 178.694 176.117 0.134 0.000 1.117 691 I CA 1.128 62.514 61.300 0.142 0.000 1.404 691 I CB -1.740 36.271 38.000 0.018 0.000 1.071 691 I HN 0.122 nan 8.210 nan 0.000 0.419 692 S N 0.427 116.191 115.700 0.106 0.000 2.359 692 S HA -0.200 4.276 4.470 0.011 0.000 0.224 692 S C 2.294 176.974 174.600 0.133 0.000 1.035 692 S CA 1.621 59.900 58.200 0.133 0.000 1.018 692 S CB -0.390 62.868 63.200 0.097 0.000 0.876 692 S HN 0.479 nan 8.310 nan 0.000 0.448 693 C N 1.473 120.782 119.300 0.015 0.000 2.401 693 C HA -0.118 4.349 4.460 0.011 0.000 0.276 693 C C 2.653 177.701 174.990 0.096 0.000 1.233 693 C CA 0.885 59.890 59.018 -0.022 0.000 1.753 693 C CB -1.324 26.285 27.740 -0.218 0.000 2.029 693 C HN 0.581 nan 8.230 nan 0.000 0.478 694 M N -0.821 118.784 119.600 0.009 0.000 2.159 694 M HA -0.165 4.322 4.480 0.011 0.000 0.263 694 M C 1.981 178.481 176.300 0.333 0.000 1.063 694 M CA 1.596 56.984 55.300 0.146 0.000 1.110 694 M CB -0.391 32.337 32.600 0.212 0.000 1.374 694 M HN 0.454 nan 8.290 nan 0.000 0.411 695 C N -0.767 118.706 119.300 0.288 0.000 2.799 695 C HA 0.058 4.524 4.460 0.011 0.000 0.267 695 C C 2.347 177.449 174.990 0.186 0.000 1.257 695 C CA -0.143 59.032 59.018 0.262 0.000 1.702 695 C CB -1.385 26.494 27.740 0.231 0.000 1.934 695 C HN 0.565 nan 8.230 nan 0.000 0.594 696 H N -0.873 118.282 119.070 0.142 0.000 2.555 696 H HA 0.056 4.619 4.556 0.011 0.000 0.269 696 H C 0.005 175.174 175.328 -0.266 0.000 0.988 696 H CA 0.875 56.910 56.048 -0.023 0.000 1.178 696 H CB -0.213 29.532 29.762 -0.028 0.000 1.373 696 H HN 0.336 nan 8.280 nan 0.000 0.588 697 D N 0.622 120.680 120.400 -0.571 0.000 2.501 697 D HA 0.155 4.802 4.640 0.011 0.000 0.224 697 D C 1.906 178.226 176.300 0.034 0.000 1.202 697 D CA -0.237 53.622 54.000 -0.235 0.000 0.829 697 D CB 0.552 41.324 40.800 -0.046 0.000 1.023 697 D HN 0.294 nan 8.370 nan 0.000 0.499 698 L N 0.148 121.288 121.223 -0.138 0.000 2.127 698 L HA -0.165 4.182 4.340 0.011 0.000 0.211 698 L C 1.311 178.124 176.870 -0.095 0.000 1.089 698 L CA 1.333 55.918 54.840 -0.424 0.000 0.757 698 L CB 0.122 42.013 42.059 -0.281 0.000 0.899 698 L HN -0.103 nan 8.230 nan 0.000 0.434 699 D N -1.992 118.503 120.400 0.159 0.000 2.670 699 D HA 0.023 4.670 4.640 0.011 0.000 0.255 699 D C 0.154 176.473 176.300 0.032 0.000 1.286 699 D CA -0.396 53.567 54.000 -0.063 0.000 0.830 699 D CB -0.021 40.610 40.800 -0.282 0.000 1.065 699 D HN 0.148 nan 8.370 nan 0.000 0.486 700 H N 0.498 119.659 119.070 0.151 0.000 3.046 700 H HA 0.131 4.693 4.556 0.010 0.000 0.303 700 H C 1.303 176.645 175.328 0.023 0.000 1.002 700 H CA 0.917 57.023 56.048 0.096 0.000 1.460 700 H CB 0.642 30.416 29.762 0.019 0.000 1.493 700 H HN 0.011 nan 8.280 nan 0.000 0.559 701 R N 3.279 123.543 120.500 -0.393 0.000 2.221 701 R HA 0.162 4.508 4.340 0.011 0.000 0.195 701 R C 1.228 177.402 176.300 -0.210 0.000 0.956 701 R CA 0.524 56.497 56.100 -0.212 0.000 1.064 701 R CB 0.515 30.722 30.300 -0.154 0.000 1.049 701 R HN 0.896 nan 8.270 nan 0.000 0.534 702 G N 1.512 110.051 108.800 -0.434 0.000 2.143 702 G HA2 -0.242 3.724 3.960 0.011 0.000 0.249 702 G HA3 -0.242 3.724 3.960 0.011 0.000 0.249 702 G C 0.080 174.935 174.900 -0.074 0.000 0.981 702 G CA 0.427 45.447 45.100 -0.134 0.000 0.665 702 G HN 0.269 nan 8.290 nan 0.000 0.528 703 T N 0.976 115.454 114.554 -0.127 0.000 2.738 703 T HA 0.373 4.729 4.350 0.011 0.000 0.294 703 T C 0.313 174.963 174.700 -0.084 0.000 0.914 703 T CA 0.094 62.145 62.100 -0.082 0.000 1.052 703 T CB 0.639 69.452 68.868 -0.091 0.000 0.897 703 T HN 0.352 nan 8.240 nan 0.000 0.522 704 N N 3.790 122.466 118.700 -0.040 0.000 2.645 704 N HA 0.196 4.942 4.740 0.011 0.000 0.233 704 N C 0.257 175.692 175.510 -0.124 0.000 1.058 704 N CA -0.310 52.707 53.050 -0.054 0.000 0.942 704 N CB 0.180 38.680 38.487 0.021 0.000 1.210 704 N HN 0.301 nan 8.380 nan 0.000 0.512 705 N N 0.570 119.156 118.700 -0.191 0.000 2.282 705 N HA 0.089 4.836 4.740 0.011 0.000 0.240 705 N C -1.164 174.056 175.510 -0.483 0.000 1.182 705 N CA 0.061 52.945 53.050 -0.277 0.000 0.874 705 N CB 0.557 38.943 38.487 -0.168 0.000 1.126 705 N HN 0.357 nan 8.380 nan 0.000 0.516 706 S N -0.977 114.362 115.700 -0.602 0.000 2.549 706 S HA 0.526 5.003 4.470 0.011 0.000 0.280 706 S C -0.278 173.899 174.600 -0.705 0.000 1.109 706 S CA -0.482 57.384 58.200 -0.558 0.000 0.905 706 S CB 0.638 63.703 63.200 -0.224 0.000 1.081 706 S HN 0.082 nan 8.310 nan 0.000 0.477 707 F N 1.684 121.635 119.950 0.001 0.000 2.678 707 F HA 0.218 4.751 4.527 0.010 0.000 0.305 707 F C 2.170 177.968 175.800 -0.003 0.000 1.090 707 F CA -0.436 57.562 58.000 -0.004 0.000 1.272 707 F CB 0.322 39.318 39.000 -0.006 0.000 1.060 707 F HN 0.548 nan 8.300 nan 0.000 0.576 708 Q N 0.518 120.377 119.800 0.099 0.000 2.002 708 Q HA -0.171 4.176 4.340 0.011 0.000 0.204 708 Q C 2.334 178.373 176.000 0.064 0.000 0.988 708 Q CA 2.007 57.850 55.803 0.068 0.000 0.843 708 Q CB -0.626 28.137 28.738 0.041 0.000 0.908 708 Q HN 0.290 nan 8.270 nan 0.000 0.420 709 V N 1.157 121.109 119.914 0.065 0.000 2.358 709 V HA -0.250 3.877 4.120 0.011 0.000 0.246 709 V C 2.348 178.489 176.094 0.078 0.000 1.047 709 V CA 1.673 64.019 62.300 0.077 0.000 1.035 709 V CB -1.146 30.731 31.823 0.090 0.000 0.658 709 V HN 0.419 nan 8.190 nan 0.000 0.452 710 A N 1.114 123.990 122.820 0.093 0.000 1.917 710 A HA -0.267 4.060 4.320 0.011 0.000 0.219 710 A C 2.558 180.185 177.584 0.072 0.000 1.182 710 A CA 2.461 54.557 52.037 0.099 0.000 0.633 710 A CB -0.955 18.160 19.000 0.191 0.000 0.819 710 A HN 0.728 nan 8.150 nan 0.000 0.448 711 S N -0.841 114.902 115.700 0.072 0.000 2.440 711 S HA -0.190 4.286 4.470 0.011 0.000 0.240 711 S C 1.758 176.341 174.600 -0.028 0.000 1.014 711 S CA 1.641 59.851 58.200 0.017 0.000 0.980 711 S CB -0.176 63.034 63.200 0.017 0.000 0.775 711 S HN 0.536 nan 8.310 nan 0.000 0.499 712 K N 0.333 120.725 120.400 -0.014 0.000 2.287 712 K HA 0.280 4.606 4.320 0.011 0.000 0.199 712 K C 0.487 177.098 176.600 0.018 0.000 1.061 712 K CA 0.648 56.899 56.287 -0.061 0.000 0.976 712 K CB 0.564 33.042 32.500 -0.038 0.000 0.898 712 K HN 0.403 nan 8.250 nan 0.000 0.492 713 S N 0.208 115.960 115.700 0.087 0.000 2.605 713 S HA 0.211 4.688 4.470 0.011 0.000 0.279 713 S C 0.697 175.346 174.600 0.083 0.000 1.166 713 S CA -0.610 57.676 58.200 0.144 0.000 0.975 713 S CB 1.282 64.644 63.200 0.271 0.000 1.111 713 S HN -0.154 nan 8.310 nan 0.000 0.465 714 V N 4.980 124.916 119.914 0.036 0.000 2.295 714 V HA -0.084 4.043 4.120 0.011 0.000 0.246 714 V C 2.296 178.314 176.094 -0.128 0.000 1.049 714 V CA 1.861 64.139 62.300 -0.037 0.000 1.024 714 V CB -0.585 31.215 31.823 -0.038 0.000 0.648 714 V HN 0.812 nan 8.190 nan 0.000 0.447 715 L N 0.404 121.544 121.223 -0.137 0.000 2.141 715 L HA -0.014 4.333 4.340 0.011 0.000 0.209 715 L C 2.487 179.158 176.870 -0.333 0.000 1.094 715 L CA 1.974 56.618 54.840 -0.326 0.000 0.763 715 L CB -0.998 40.846 42.059 -0.357 0.000 0.908 715 L HN 0.268 nan 8.230 nan 0.000 0.437 716 A N -0.800 121.996 122.820 -0.039 0.000 1.978 716 A HA -0.173 4.153 4.320 0.011 0.000 0.220 716 A C 2.448 180.075 177.584 0.072 0.000 1.170 716 A CA 1.644 53.771 52.037 0.150 0.000 0.636 716 A CB -0.878 18.371 19.000 0.415 0.000 0.810 716 A HN 0.448 nan 8.150 nan 0.000 0.448 717 A N -0.340 122.479 122.820 -0.002 0.000 1.972 717 A HA 0.010 4.337 4.320 0.011 0.000 0.219 717 A C 2.091 179.635 177.584 -0.067 0.000 1.169 717 A CA 1.453 53.480 52.037 -0.016 0.000 0.635 717 A CB -0.482 18.498 19.000 -0.032 0.000 0.810 717 A HN 0.504 nan 8.150 nan 0.000 0.446 718 L N -2.688 118.404 121.223 -0.218 0.000 2.162 718 L HA -0.078 4.269 4.340 0.011 0.000 0.205 718 L C 2.443 179.231 176.870 -0.137 0.000 1.086 718 L CA 0.922 55.609 54.840 -0.255 0.000 0.778 718 L CB -0.665 41.091 42.059 -0.505 0.000 0.928 718 L HN 0.433 nan 8.230 nan 0.000 0.446 719 Y N 0.026 120.224 120.300 -0.171 0.000 2.242 719 Y HA -0.086 4.469 4.550 0.009 0.000 0.291 719 Y C 2.053 178.079 175.900 0.209 0.000 1.137 719 Y CA 0.372 58.405 58.100 -0.111 0.000 1.181 719 Y CB -0.166 38.099 38.460 -0.324 0.000 0.989 719 Y HN 0.026 nan 8.280 nan 0.000 0.527 720 S N 0.666 116.547 115.700 0.302 0.000 2.561 720 S HA -0.027 4.449 4.470 0.011 0.000 0.294 720 S C 0.447 175.219 174.600 0.287 0.000 1.294 720 S CA -0.443 57.921 58.200 0.274 0.000 1.055 720 S CB 0.265 63.579 63.200 0.189 0.000 0.819 720 S HN 0.207 nan 8.310 nan 0.000 0.503 721 S N 2.821 118.684 115.700 0.271 0.000 2.608 721 S HA 0.270 4.746 4.470 0.011 0.000 0.261 721 S C 0.032 174.750 174.600 0.198 0.000 1.314 721 S CA -0.581 57.763 58.200 0.239 0.000 0.992 721 S CB 0.418 63.769 63.200 0.252 0.000 0.935 721 S HN 0.785 nan 8.310 nan 0.000 0.564 722 E N -0.958 119.368 120.200 0.208 0.000 2.263 722 E HA 0.636 4.993 4.350 0.011 0.000 0.264 722 E C 0.546 177.281 176.600 0.225 0.000 0.923 722 E CA -0.599 55.880 56.400 0.131 0.000 0.802 722 E CB 1.670 31.365 29.700 -0.010 0.000 1.228 722 E HN 0.765 nan 8.360 nan 0.000 0.417 723 G N 0.411 109.276 108.800 0.108 0.000 3.259 723 G HA2 -0.235 3.731 3.960 0.011 0.000 0.217 723 G HA3 -0.235 3.731 3.960 0.011 0.000 0.217 723 G C 0.981 175.900 174.900 0.032 0.000 0.993 723 G CA 0.371 45.517 45.100 0.076 0.000 0.836 723 G HN 0.469 nan 8.290 nan 0.000 0.514 724 S N 0.135 115.867 115.700 0.052 0.000 2.486 724 S HA 0.242 4.718 4.470 0.011 0.000 0.220 724 S C 2.322 176.947 174.600 0.042 0.000 1.011 724 S CA 2.098 60.331 58.200 0.055 0.000 0.921 724 S CB 0.343 63.608 63.200 0.110 0.000 0.785 724 S HN 1.457 nan 8.310 nan 0.000 0.517 725 V N -0.018 119.909 119.914 0.022 0.000 2.627 725 V HA 0.456 4.582 4.120 0.011 0.000 0.239 725 V C 0.426 176.505 176.094 -0.026 0.000 1.077 725 V CA 0.170 62.469 62.300 -0.002 0.000 1.103 725 V CB 0.021 31.836 31.823 -0.013 0.000 0.802 725 V HN 0.340 nan 8.190 nan 0.000 0.482 726 M N 1.783 121.358 119.600 -0.041 0.000 2.363 726 M HA 0.475 4.962 4.480 0.011 0.000 0.343 726 M C -0.123 176.130 176.300 -0.078 0.000 1.165 726 M CA -0.426 54.838 55.300 -0.060 0.000 1.046 726 M CB 0.770 33.325 32.600 -0.076 0.000 1.648 726 M HN 0.451 nan 8.290 nan 0.000 0.452 727 E N 2.480 122.620 120.200 -0.099 0.000 2.344 727 E HA 0.133 4.490 4.350 0.011 0.000 0.270 727 E C -0.584 175.847 176.600 -0.282 0.000 1.021 727 E CA -0.046 56.252 56.400 -0.170 0.000 0.887 727 E CB 0.740 30.345 29.700 -0.159 0.000 0.997 727 E HN 0.338 nan 8.360 nan 0.000 0.429 728 R N 1.960 122.234 120.500 -0.376 0.000 2.919 728 R HA 0.336 4.683 4.340 0.011 0.000 0.260 728 R C -0.669 175.199 176.300 -0.721 0.000 1.067 728 R CA -0.773 55.018 56.100 -0.515 0.000 1.003 728 R CB 1.017 30.999 30.300 -0.530 0.000 1.192 728 R HN 0.625 nan 8.270 nan 0.000 0.488 729 H N -0.143 118.746 119.070 -0.302 0.000 2.587 729 H HA 0.252 4.815 4.556 0.012 0.000 0.245 729 H C 0.397 175.649 175.328 -0.127 0.000 1.238 729 H CA 0.033 55.996 56.048 -0.141 0.000 0.963 729 H CB 0.146 29.849 29.762 -0.097 0.000 1.904 729 H HN 0.669 nan 8.280 nan 0.000 0.584 730 H N -0.531 118.603 119.070 0.107 0.000 2.290 730 H HA -0.200 4.362 4.556 0.011 0.000 0.298 730 H C 1.757 177.163 175.328 0.130 0.000 1.087 730 H CA 1.881 57.979 56.048 0.084 0.000 1.291 730 H CB 0.019 29.845 29.762 0.105 0.000 1.369 730 H HN 0.410 nan 8.280 nan 0.000 0.492 731 F N 1.611 121.671 119.950 0.184 0.000 2.075 731 F HA -0.196 4.338 4.527 0.011 0.000 0.297 731 F C 2.534 178.402 175.800 0.113 0.000 1.113 731 F CA 1.274 59.356 58.000 0.136 0.000 1.218 731 F CB -0.752 38.314 39.000 0.110 0.000 0.984 731 F HN 0.137 nan 8.300 nan 0.000 0.472 732 A N -0.220 122.575 122.820 -0.042 0.000 1.940 732 A HA -0.254 4.073 4.320 0.011 0.000 0.219 732 A C 2.205 179.695 177.584 -0.158 0.000 1.176 732 A CA 1.891 53.845 52.037 -0.137 0.000 0.631 732 A CB -0.957 18.088 19.000 0.075 0.000 0.814 732 A HN 0.647 nan 8.150 nan 0.000 0.446 733 Q N -1.009 118.745 119.800 -0.077 0.000 2.119 733 Q HA -0.065 4.282 4.340 0.011 0.000 0.201 733 Q C 2.408 178.347 176.000 -0.102 0.000 0.972 733 Q CA 1.121 56.873 55.803 -0.085 0.000 0.847 733 Q CB -0.315 28.385 28.738 -0.062 0.000 0.903 733 Q HN 0.704 nan 8.270 nan 0.000 0.433 734 A N 0.930 123.688 122.820 -0.104 0.000 1.877 734 A HA -0.190 4.137 4.320 0.011 0.000 0.216 734 A C 1.865 179.401 177.584 -0.079 0.000 1.186 734 A CA 1.262 53.266 52.037 -0.054 0.000 0.620 734 A CB -0.503 18.499 19.000 0.004 0.000 0.822 734 A HN 0.306 nan 8.150 nan 0.000 0.443 735 I N 0.052 120.478 120.570 -0.240 0.000 2.394 735 I HA -0.170 4.006 4.170 0.011 0.000 0.251 735 I C 2.828 178.890 176.117 -0.092 0.000 1.136 735 I CA 1.201 62.388 61.300 -0.188 0.000 1.425 735 I CB -1.811 36.005 38.000 -0.308 0.000 1.079 735 I HN 0.339 nan 8.210 nan 0.000 0.425 736 A N 1.008 123.769 122.820 -0.099 0.000 1.972 736 A HA -0.139 4.188 4.320 0.011 0.000 0.219 736 A C 2.410 179.968 177.584 -0.043 0.000 1.169 736 A CA 1.265 53.262 52.037 -0.066 0.000 0.635 736 A CB -0.639 18.314 19.000 -0.077 0.000 0.810 736 A HN 0.359 nan 8.150 nan 0.000 0.446 737 I N -0.568 119.977 120.570 -0.042 0.000 2.163 737 I HA -0.212 3.965 4.170 0.011 0.000 0.240 737 I C 2.387 178.532 176.117 0.047 0.000 1.081 737 I CA 0.848 62.135 61.300 -0.021 0.000 1.353 737 I CB -0.244 37.709 38.000 -0.079 0.000 1.054 737 I HN 0.276 nan 8.210 nan 0.000 0.407 738 L N 0.612 121.878 121.223 0.073 0.000 2.089 738 L HA -0.285 4.062 4.340 0.011 0.000 0.213 738 L C 1.494 178.362 176.870 -0.004 0.000 1.079 738 L CA 1.765 56.608 54.840 0.004 0.000 0.758 738 L CB -0.620 41.392 42.059 -0.078 0.000 0.891 738 L HN 0.449 nan 8.230 nan 0.000 0.433 739 N N -0.639 118.066 118.700 0.009 0.000 2.276 739 N HA 0.023 4.769 4.740 0.011 0.000 0.212 739 N C -0.120 175.403 175.510 0.022 0.000 1.127 739 N CA 0.057 53.118 53.050 0.018 0.000 0.834 739 N CB 0.445 38.943 38.487 0.018 0.000 1.014 739 N HN 0.209 nan 8.380 nan 0.000 0.491 740 T N 0.670 115.238 114.554 0.023 0.000 2.794 740 T HA 0.011 4.367 4.350 0.011 0.000 0.296 740 T C 0.128 174.873 174.700 0.075 0.000 0.949 740 T CA -0.244 61.878 62.100 0.036 0.000 1.101 740 T CB 0.887 69.763 68.868 0.012 0.000 0.905 740 T HN 0.163 nan 8.240 nan 0.000 0.516 741 H N 1.887 120.945 119.070 -0.021 0.000 3.214 741 H HA 0.226 4.788 4.556 0.011 0.000 0.291 741 H C 1.469 176.789 175.328 -0.013 0.000 0.926 741 H CA 1.345 57.382 56.048 -0.019 0.000 1.409 741 H CB -0.407 29.344 29.762 -0.018 0.000 1.406 741 H HN 0.983 nan 8.280 nan 0.000 0.561 742 G N 2.538 111.147 108.800 -0.318 0.000 2.157 742 G HA2 -0.262 3.704 3.960 0.011 0.000 0.239 742 G HA3 -0.262 3.704 3.960 0.011 0.000 0.239 742 G C 0.933 175.765 174.900 -0.112 0.000 0.982 742 G CA 0.248 45.167 45.100 -0.302 0.000 0.650 742 G HN 0.725 nan 8.290 nan 0.000 0.527 743 C N 0.115 119.383 119.300 -0.053 0.000 3.491 743 C HA 0.378 4.844 4.460 0.011 0.000 0.298 743 C C 0.971 175.932 174.990 -0.049 0.000 1.424 743 C CA -0.630 58.395 59.018 0.012 0.000 1.772 743 C CB -0.411 27.375 27.740 0.076 0.000 2.447 743 C HN 0.553 nan 8.230 nan 0.000 0.670 744 N N 2.712 121.351 118.700 -0.100 0.000 2.549 744 N HA 0.107 4.854 4.740 0.011 0.000 0.267 744 N C 1.050 176.389 175.510 -0.285 0.000 1.182 744 N CA -0.057 52.878 53.050 -0.191 0.000 1.019 744 N CB 0.030 38.450 38.487 -0.112 0.000 1.380 744 N HN 0.677 nan 8.380 nan 0.000 0.505 745 I N -1.114 119.151 120.570 -0.507 0.000 2.830 745 I HA -0.005 4.172 4.170 0.011 0.000 0.263 745 I C 0.012 175.932 176.117 -0.327 0.000 1.230 745 I CA 0.890 61.942 61.300 -0.412 0.000 1.480 745 I CB -0.242 37.469 38.000 -0.481 0.000 1.095 745 I HN 0.028 nan 8.210 nan 0.000 0.455 746 F N 1.306 121.032 119.950 -0.374 0.000 2.660 746 F HA 0.242 4.776 4.527 0.011 0.000 0.297 746 F C 1.546 177.164 175.800 -0.303 0.000 1.132 746 F CA -1.028 56.564 58.000 -0.680 0.000 1.372 746 F CB -1.136 37.409 39.000 -0.758 0.000 1.003 746 F HN 0.076 nan 8.300 nan 0.000 0.524 747 D N 0.133 120.469 120.400 -0.107 0.000 2.158 747 D HA -0.220 4.427 4.640 0.011 0.000 0.197 747 D C 1.980 178.183 176.300 -0.163 0.000 0.995 747 D CA 1.664 55.546 54.000 -0.196 0.000 0.846 747 D CB -0.033 40.519 40.800 -0.413 0.000 0.941 747 D HN 0.320 nan 8.370 nan 0.000 0.456 748 H N -1.463 117.706 119.070 0.165 0.000 2.563 748 H HA 0.051 4.613 4.556 0.011 0.000 0.264 748 H C 0.277 175.828 175.328 0.371 0.000 0.957 748 H CA -0.154 56.031 56.048 0.228 0.000 1.173 748 H CB -0.101 29.793 29.762 0.221 0.000 1.420 748 H HN 0.116 nan 8.280 nan 0.000 0.551 749 F N 2.661 122.727 119.950 0.193 0.000 2.595 749 F HA -0.059 4.475 4.527 0.011 0.000 0.359 749 F C 1.600 177.467 175.800 0.111 0.000 1.147 749 F CA -0.730 57.351 58.000 0.136 0.000 1.341 749 F CB 0.257 39.345 39.000 0.147 0.000 1.104 749 F HN -0.021 nan 8.300 nan 0.000 0.603 750 S N 3.547 119.390 115.700 0.238 0.000 2.569 750 S HA 0.107 4.584 4.470 0.011 0.000 0.274 750 S C 1.350 176.063 174.600 0.189 0.000 1.353 750 S CA -0.556 57.738 58.200 0.156 0.000 1.023 750 S CB 0.581 63.833 63.200 0.087 0.000 0.876 750 S HN 0.642 nan 8.310 nan 0.000 0.540 751 R N 1.398 121.969 120.500 0.119 0.000 2.091 751 R HA -0.115 4.232 4.340 0.011 0.000 0.238 751 R C 2.315 178.716 176.300 0.169 0.000 1.136 751 R CA 1.889 58.062 56.100 0.122 0.000 0.959 751 R CB -0.432 29.905 30.300 0.063 0.000 0.856 751 R HN 0.698 nan 8.270 nan 0.000 0.437 752 K N 0.221 120.694 120.400 0.121 0.000 2.097 752 K HA -0.113 4.213 4.320 0.011 0.000 0.205 752 K C 1.576 178.247 176.600 0.119 0.000 1.050 752 K CA 1.372 57.721 56.287 0.105 0.000 0.938 752 K CB 0.042 32.581 32.500 0.065 0.000 0.718 752 K HN 0.129 nan 8.250 nan 0.000 0.442 753 D N -0.324 120.152 120.400 0.127 0.000 2.183 753 D HA -0.146 4.500 4.640 0.011 0.000 0.203 753 D C 1.627 178.070 176.300 0.239 0.000 0.969 753 D CA 0.832 54.898 54.000 0.109 0.000 0.842 753 D CB -0.150 40.624 40.800 -0.045 0.000 0.957 753 D HN 0.194 nan 8.370 nan 0.000 0.484 754 Y N 1.695 122.111 120.300 0.192 0.000 2.145 754 Y HA -0.228 4.329 4.550 0.011 0.000 0.286 754 Y C 2.403 178.359 175.900 0.092 0.000 1.145 754 Y CA 1.611 59.804 58.100 0.154 0.000 1.148 754 Y CB 0.076 38.628 38.460 0.153 0.000 0.981 754 Y HN -0.145 nan 8.280 nan 0.000 0.507 755 Q N 0.280 120.235 119.800 0.258 0.000 2.096 755 Q HA -0.260 4.087 4.340 0.011 0.000 0.204 755 Q C 2.418 178.450 176.000 0.052 0.000 0.982 755 Q CA 2.096 57.985 55.803 0.143 0.000 0.850 755 Q CB -0.417 28.405 28.738 0.141 0.000 0.901 755 Q HN 0.572 nan 8.270 nan 0.000 0.422 756 R N -0.061 120.470 120.500 0.052 0.000 2.092 756 R HA -0.147 4.200 4.340 0.011 0.000 0.231 756 R C 2.206 178.494 176.300 -0.020 0.000 1.119 756 R CA 1.558 57.671 56.100 0.022 0.000 0.970 756 R CB -0.298 30.021 30.300 0.031 0.000 0.864 756 R HN 0.102 nan 8.270 nan 0.000 0.440 757 M N 0.534 120.089 119.600 -0.074 0.000 2.080 757 M HA -0.087 4.400 4.480 0.011 0.000 0.260 757 M C 1.654 177.858 176.300 -0.160 0.000 1.068 757 M CA 1.611 56.787 55.300 -0.206 0.000 1.109 757 M CB -0.343 31.953 32.600 -0.506 0.000 1.342 757 M HN 0.280 nan 8.290 nan 0.000 0.405 758 L N 0.252 121.398 121.223 -0.129 0.000 2.056 758 L HA -0.183 4.164 4.340 0.011 0.000 0.207 758 L C 1.967 178.867 176.870 0.050 0.000 1.078 758 L CA 1.768 56.661 54.840 0.087 0.000 0.749 758 L CB -1.238 40.896 42.059 0.126 0.000 0.901 758 L HN 0.292 nan 8.230 nan 0.000 0.433 759 D N -0.793 119.595 120.400 -0.021 0.000 2.178 759 D HA -0.165 4.482 4.640 0.011 0.000 0.201 759 D C 2.391 178.635 176.300 -0.092 0.000 0.980 759 D CA 1.077 55.029 54.000 -0.080 0.000 0.842 759 D CB -0.086 40.696 40.800 -0.030 0.000 0.948 759 D HN 0.250 nan 8.370 nan 0.000 0.472 760 L N -0.304 120.894 121.223 -0.042 0.000 2.072 760 L HA -0.060 4.286 4.340 0.011 0.000 0.205 760 L C 2.491 179.349 176.870 -0.019 0.000 1.079 760 L CA 0.686 55.517 54.840 -0.015 0.000 0.752 760 L CB -0.174 41.894 42.059 0.015 0.000 0.906 760 L HN 0.006 nan 8.230 nan 0.000 0.436 761 M N -1.033 118.573 119.600 0.009 0.000 2.077 761 M HA -0.217 4.270 4.480 0.011 0.000 0.261 761 M C 2.470 178.756 176.300 -0.024 0.000 1.070 761 M CA 1.592 56.950 55.300 0.097 0.000 1.125 761 M CB -0.506 32.278 32.600 0.307 0.000 1.339 761 M HN 0.126 nan 8.290 nan 0.000 0.409 762 R N 0.741 120.975 120.500 -0.444 0.000 2.112 762 R HA -0.224 4.123 4.340 0.011 0.000 0.242 762 R C 1.489 177.593 176.300 -0.327 0.000 1.137 762 R CA 2.415 58.015 56.100 -0.834 0.000 0.944 762 R CB -0.371 29.197 30.300 -1.221 0.000 0.857 762 R HN 0.320 nan 8.270 nan 0.000 0.435 763 D N 0.072 120.338 120.400 -0.223 0.000 2.117 763 D HA -0.092 4.554 4.640 0.011 0.000 0.198 763 D C 1.970 178.207 176.300 -0.106 0.000 0.982 763 D CA 1.160 55.078 54.000 -0.137 0.000 0.828 763 D CB -0.122 40.634 40.800 -0.074 0.000 0.967 763 D HN 0.329 nan 8.370 nan 0.000 0.464 764 I N 0.456 120.995 120.570 -0.050 0.000 2.252 764 I HA -0.200 3.977 4.170 0.011 0.000 0.245 764 I C 2.290 178.394 176.117 -0.021 0.000 1.102 764 I CA 0.637 61.928 61.300 -0.016 0.000 1.385 764 I CB -0.053 37.964 38.000 0.027 0.000 1.064 764 I HN -0.050 nan 8.210 nan 0.000 0.414 765 I N 0.230 120.811 120.570 0.019 0.000 2.163 765 I HA -0.328 3.849 4.170 0.011 0.000 0.243 765 I C 2.523 178.655 176.117 0.026 0.000 1.085 765 I CA 1.442 62.786 61.300 0.073 0.000 1.347 765 I CB -0.254 37.855 38.000 0.180 0.000 1.044 765 I HN 0.205 nan 8.210 nan 0.000 0.408 766 L N 0.620 121.819 121.223 -0.041 0.000 2.043 766 L HA -0.253 4.094 4.340 0.011 0.000 0.212 766 L C 2.560 179.300 176.870 -0.218 0.000 1.075 766 L CA 1.814 56.590 54.840 -0.107 0.000 0.752 766 L CB -0.370 41.574 42.059 -0.193 0.000 0.891 766 L HN 0.252 nan 8.230 nan 0.000 0.432 767 A N -1.702 120.944 122.820 -0.291 0.000 2.172 767 A HA -0.134 4.193 4.320 0.011 0.000 0.216 767 A C 2.150 179.741 177.584 0.012 0.000 1.154 767 A CA 1.681 53.550 52.037 -0.280 0.000 0.701 767 A CB -0.771 18.164 19.000 -0.108 0.000 0.789 767 A HN 0.506 nan 8.150 nan 0.000 0.465 768 T N 0.222 114.774 114.554 -0.003 0.000 2.708 768 T HA -0.113 4.244 4.350 0.011 0.000 0.266 768 T C 0.887 175.648 174.700 0.102 0.000 1.037 768 T CA 0.914 63.026 62.100 0.020 0.000 1.146 768 T CB -0.519 68.341 68.868 -0.014 0.000 0.865 768 T HN 0.564 nan 8.240 nan 0.000 0.435 769 D N 1.411 121.885 120.400 0.123 0.000 2.772 769 D HA -0.074 4.572 4.640 0.011 0.000 0.227 769 D C 0.800 177.222 176.300 0.204 0.000 1.114 769 D CA -0.138 53.958 54.000 0.160 0.000 0.832 769 D CB 0.312 41.197 40.800 0.142 0.000 1.154 769 D HN -0.094 nan 8.370 nan 0.000 0.514 770 L N 4.532 125.873 121.223 0.196 0.000 2.275 770 L HA -0.027 4.319 4.340 0.011 0.000 0.215 770 L C 2.363 179.369 176.870 0.227 0.000 1.119 770 L CA 1.422 56.400 54.840 0.230 0.000 0.790 770 L CB -1.128 41.060 42.059 0.214 0.000 0.919 770 L HN 0.616 nan 8.230 nan 0.000 0.443 771 A N -1.658 121.266 122.820 0.173 0.000 1.972 771 A HA -0.254 4.072 4.320 0.011 0.000 0.219 771 A C 2.344 180.017 177.584 0.148 0.000 1.169 771 A CA 1.523 53.638 52.037 0.129 0.000 0.635 771 A CB -0.792 18.266 19.000 0.096 0.000 0.810 771 A HN 0.567 nan 8.150 nan 0.000 0.446 772 H N -1.317 117.816 119.070 0.106 0.000 2.357 772 H HA -0.199 4.364 4.556 0.013 0.000 0.301 772 H C 2.084 177.492 175.328 0.135 0.000 1.082 772 H CA 2.078 58.187 56.048 0.101 0.000 1.342 772 H CB -0.191 29.631 29.762 0.099 0.000 1.389 772 H HN 0.750 nan 8.280 nan 0.000 0.511 773 H N 0.631 119.778 119.070 0.129 0.000 2.353 773 H HA -0.058 4.505 4.556 0.011 0.000 0.300 773 H C 2.488 177.863 175.328 0.079 0.000 1.090 773 H CA 1.666 57.772 56.048 0.097 0.000 1.327 773 H CB -0.425 29.418 29.762 0.135 0.000 1.383 773 H HN 0.272 nan 8.280 nan 0.000 0.508 774 L N -0.182 120.967 121.223 -0.123 0.000 2.093 774 L HA -0.107 4.240 4.340 0.011 0.000 0.208 774 L C 2.823 179.621 176.870 -0.119 0.000 1.085 774 L CA 1.483 56.204 54.840 -0.198 0.000 0.755 774 L CB -0.380 41.629 42.059 -0.083 0.000 0.904 774 L HN 0.297 nan 8.230 nan 0.000 0.435 775 R N 1.146 121.583 120.500 -0.105 0.000 2.148 775 R HA -0.094 4.252 4.340 0.011 0.000 0.223 775 R C 1.987 178.210 176.300 -0.129 0.000 1.088 775 R CA 1.032 57.071 56.100 -0.103 0.000 0.985 775 R CB -0.037 30.203 30.300 -0.101 0.000 0.880 775 R HN 0.527 nan 8.270 nan 0.000 0.451 776 I N -2.614 117.843 120.570 -0.188 0.000 3.928 776 I HA 0.130 4.307 4.170 0.011 0.000 0.335 776 I C 1.217 177.287 176.117 -0.078 0.000 1.325 776 I CA -0.147 61.071 61.300 -0.137 0.000 1.107 776 I CB -0.131 37.770 38.000 -0.165 0.000 1.014 776 I HN -0.059 nan 8.210 nan 0.000 0.400 777 F N 2.687 122.490 119.950 -0.244 0.000 2.126 777 F HA -0.169 4.366 4.527 0.014 0.000 0.299 777 F C 2.330 178.053 175.800 -0.128 0.000 1.096 777 F CA 1.880 59.731 58.000 -0.248 0.000 1.255 777 F CB -0.055 38.757 39.000 -0.313 0.000 0.997 777 F HN -0.045 nan 8.300 nan 0.000 0.479 778 K N -0.108 120.283 120.400 -0.015 0.000 2.097 778 K HA -0.168 4.159 4.320 0.011 0.000 0.205 778 K C 1.799 178.320 176.600 -0.130 0.000 1.050 778 K CA 1.472 57.715 56.287 -0.074 0.000 0.938 778 K CB -0.281 32.224 32.500 0.009 0.000 0.718 778 K HN 0.268 nan 8.250 nan 0.000 0.442 779 D N 1.061 121.401 120.400 -0.099 0.000 2.117 779 D HA -0.154 4.493 4.640 0.011 0.000 0.197 779 D C 1.958 178.176 176.300 -0.136 0.000 0.987 779 D CA 1.017 54.965 54.000 -0.086 0.000 0.829 779 D CB -0.140 40.633 40.800 -0.044 0.000 0.961 779 D HN 0.143 nan 8.370 nan 0.000 0.460 780 L N 0.504 121.611 121.223 -0.193 0.000 2.012 780 L HA -0.225 4.121 4.340 0.011 0.000 0.210 780 L C 2.675 179.367 176.870 -0.297 0.000 1.073 780 L CA 1.210 55.910 54.840 -0.232 0.000 0.748 780 L CB -0.452 41.464 42.059 -0.239 0.000 0.891 780 L HN 0.031 nan 8.230 nan 0.000 0.431 781 Q N 0.108 119.660 119.800 -0.412 0.000 2.096 781 Q HA -0.276 4.070 4.340 0.011 0.000 0.204 781 Q C 2.255 178.136 176.000 -0.199 0.000 0.982 781 Q CA 1.912 57.508 55.803 -0.346 0.000 0.850 781 Q CB 0.048 28.562 28.738 -0.374 0.000 0.901 781 Q HN 0.312 nan 8.270 nan 0.000 0.422 782 K N 0.157 120.464 120.400 -0.156 0.000 2.025 782 K HA -0.162 4.164 4.320 0.011 0.000 0.207 782 K C 2.076 178.619 176.600 -0.095 0.000 1.049 782 K CA 1.390 57.622 56.287 -0.091 0.000 0.933 782 K CB -0.167 32.302 32.500 -0.051 0.000 0.714 782 K HN 0.190 nan 8.250 nan 0.000 0.438 783 M N 0.244 119.756 119.600 -0.147 0.000 2.106 783 M HA -0.203 4.284 4.480 0.011 0.000 0.259 783 M C 1.956 178.138 176.300 -0.197 0.000 1.068 783 M CA 2.129 57.273 55.300 -0.260 0.000 1.100 783 M CB -0.158 32.201 32.600 -0.401 0.000 1.351 783 M HN 0.315 nan 8.290 nan 0.000 0.404 784 A N -0.554 122.161 122.820 -0.174 0.000 2.014 784 A HA -0.129 4.198 4.320 0.011 0.000 0.218 784 A C 1.763 179.284 177.584 -0.106 0.000 1.163 784 A CA 1.564 53.511 52.037 -0.150 0.000 0.652 784 A CB -0.562 18.338 19.000 -0.166 0.000 0.808 784 A HN 0.659 nan 8.150 nan 0.000 0.449 785 E N -0.284 119.861 120.200 -0.092 0.000 2.028 785 E HA -0.130 4.227 4.350 0.011 0.000 0.191 785 E C 2.081 178.660 176.600 -0.035 0.000 0.988 785 E CA 1.683 58.046 56.400 -0.060 0.000 0.799 785 E CB -0.246 29.421 29.700 -0.055 0.000 0.755 785 E HN 0.576 nan 8.360 nan 0.000 0.447 786 V N -2.020 117.882 119.914 -0.020 0.000 2.809 786 V HA 0.199 4.326 4.120 0.011 0.000 0.256 786 V C 0.851 176.965 176.094 0.032 0.000 1.080 786 V CA 0.659 62.968 62.300 0.016 0.000 1.102 786 V CB -0.836 31.017 31.823 0.052 0.000 0.705 786 V HN 0.276 nan 8.190 nan 0.000 0.475 787 G N -0.819 107.992 108.800 0.018 0.000 2.907 787 G HA2 -0.199 3.767 3.960 0.011 0.000 0.686 787 G HA3 -0.199 3.767 3.960 0.011 0.000 0.686 787 G C -0.781 174.191 174.900 0.120 0.000 1.115 787 G CA -0.239 44.884 45.100 0.039 0.000 0.760 787 G HN 1.006 nan 8.290 nan 0.000 0.620 788 Y N 1.931 122.211 120.300 -0.033 0.000 2.712 788 Y HA 0.414 4.970 4.550 0.010 0.000 0.333 788 Y C 0.404 176.437 175.900 0.221 0.000 1.225 788 Y CA 0.899 59.035 58.100 0.060 0.000 1.499 788 Y CB 1.136 39.569 38.460 -0.044 0.000 1.288 788 Y HN 0.589 nan 8.280 nan 0.000 0.575 789 D N 6.042 126.307 120.400 -0.226 0.000 2.454 789 D HA 0.212 4.859 4.640 0.011 0.000 0.247 789 D C 0.757 176.753 176.300 -0.508 0.000 1.129 789 D CA -0.400 53.422 54.000 -0.297 0.000 0.877 789 D CB 0.693 41.272 40.800 -0.367 0.000 1.082 789 D HN 0.728 nan 8.370 nan 0.000 0.537 790 R N 2.559 122.901 120.500 -0.264 0.000 2.170 790 R HA -0.090 4.257 4.340 0.011 0.000 0.242 790 R C 0.552 176.913 176.300 0.101 0.000 1.145 790 R CA 0.860 56.963 56.100 0.004 0.000 0.984 790 R CB 0.222 30.597 30.300 0.125 0.000 0.869 790 R HN 0.440 nan 8.270 nan 0.000 0.455 791 N N 0.501 119.177 118.700 -0.040 0.000 2.398 791 N HA -0.082 4.664 4.740 0.011 0.000 0.188 791 N C 0.036 175.486 175.510 -0.099 0.000 1.122 791 N CA 0.228 53.247 53.050 -0.052 0.000 0.866 791 N CB -0.054 38.395 38.487 -0.062 0.000 0.970 791 N HN 0.098 nan 8.380 nan 0.000 0.462 792 N N 1.619 120.233 118.700 -0.143 0.000 2.422 792 N HA 0.114 4.861 4.740 0.011 0.000 0.266 792 N C 0.666 176.166 175.510 -0.015 0.000 1.007 792 N CA -0.050 52.892 53.050 -0.180 0.000 0.941 792 N CB 1.143 39.332 38.487 -0.498 0.000 1.115 792 N HN -0.059 nan 8.380 nan 0.000 0.492 793 K N 1.964 122.339 120.400 -0.042 0.000 2.155 793 K HA -0.100 4.227 4.320 0.011 0.000 0.203 793 K C 1.210 177.879 176.600 0.115 0.000 1.052 793 K CA 0.738 57.015 56.287 -0.017 0.000 0.948 793 K CB 0.251 32.711 32.500 -0.067 0.000 0.728 793 K HN 0.437 nan 8.250 nan 0.000 0.448 794 Q N 0.770 120.626 119.800 0.092 0.000 2.061 794 Q HA -0.164 4.182 4.340 0.011 0.000 0.204 794 Q C 1.723 177.879 176.000 0.261 0.000 0.984 794 Q CA 1.712 57.602 55.803 0.145 0.000 0.846 794 Q CB -0.445 28.357 28.738 0.107 0.000 0.902 794 Q HN 0.530 nan 8.270 nan 0.000 0.421 795 H N -1.401 117.717 119.070 0.079 0.000 2.352 795 H HA -0.149 4.414 4.556 0.012 0.000 0.299 795 H C 2.042 177.548 175.328 0.296 0.000 1.097 795 H CA 1.127 57.231 56.048 0.093 0.000 1.311 795 H CB 0.075 29.706 29.762 -0.218 0.000 1.377 795 H HN 0.481 nan 8.280 nan 0.000 0.504 796 H N 0.615 119.862 119.070 0.295 0.000 2.290 796 H HA -0.104 4.459 4.556 0.011 0.000 0.298 796 H C 2.529 177.995 175.328 0.230 0.000 1.087 796 H CA 1.144 57.377 56.048 0.308 0.000 1.291 796 H CB 0.103 29.994 29.762 0.215 0.000 1.369 796 H HN 0.333 nan 8.280 nan 0.000 0.492 797 R N 0.425 121.107 120.500 0.303 0.000 2.080 797 R HA -0.130 4.216 4.340 0.011 0.000 0.236 797 R C 2.708 179.118 176.300 0.183 0.000 1.137 797 R CA 1.187 57.410 56.100 0.205 0.000 0.943 797 R CB -0.345 30.051 30.300 0.159 0.000 0.846 797 R HN 0.231 nan 8.270 nan 0.000 0.431 798 L N 0.361 121.691 121.223 0.178 0.000 2.017 798 L HA -0.209 4.138 4.340 0.011 0.000 0.208 798 L C 2.471 179.411 176.870 0.116 0.000 1.073 798 L CA 0.760 55.676 54.840 0.127 0.000 0.745 798 L CB -0.499 41.605 42.059 0.076 0.000 0.894 798 L HN 0.194 nan 8.230 nan 0.000 0.432 799 L N -0.101 121.209 121.223 0.144 0.000 2.042 799 L HA -0.206 4.140 4.340 0.011 0.000 0.210 799 L C 2.334 179.255 176.870 0.085 0.000 1.076 799 L CA 1.712 56.603 54.840 0.085 0.000 0.749 799 L CB -0.458 41.623 42.059 0.037 0.000 0.893 799 L HN 0.090 nan 8.230 nan 0.000 0.432 800 L N -1.512 119.783 121.223 0.120 0.000 2.079 800 L HA -0.293 4.054 4.340 0.011 0.000 0.210 800 L C 2.572 179.497 176.870 0.092 0.000 1.081 800 L CA 1.467 56.373 54.840 0.109 0.000 0.752 800 L CB -0.637 41.501 42.059 0.132 0.000 0.896 800 L HN 0.409 nan 8.230 nan 0.000 0.433 801 C N -0.972 118.396 119.300 0.114 0.000 2.453 801 C HA -0.143 4.323 4.460 0.011 0.000 0.277 801 C C 2.660 177.706 174.990 0.094 0.000 1.262 801 C CA 0.315 59.410 59.018 0.129 0.000 1.718 801 C CB -0.804 27.068 27.740 0.221 0.000 2.031 801 C HN 0.493 nan 8.230 nan 0.000 0.480 802 L N 0.935 122.207 121.223 0.082 0.000 2.042 802 L HA -0.110 4.236 4.340 0.011 0.000 0.210 802 L C 2.276 179.142 176.870 -0.006 0.000 1.076 802 L CA 1.872 56.733 54.840 0.035 0.000 0.749 802 L CB -0.746 41.328 42.059 0.025 0.000 0.893 802 L HN 0.319 nan 8.230 nan 0.000 0.432 803 L N -1.595 119.641 121.223 0.022 0.000 2.093 803 L HA -0.201 4.146 4.340 0.011 0.000 0.208 803 L C 2.504 179.386 176.870 0.020 0.000 1.085 803 L CA 1.253 56.105 54.840 0.020 0.000 0.755 803 L CB -0.565 41.508 42.059 0.023 0.000 0.904 803 L HN 0.387 nan 8.230 nan 0.000 0.435 804 M N 0.242 119.849 119.600 0.011 0.000 2.086 804 M HA -0.159 4.328 4.480 0.011 0.000 0.261 804 M C 2.410 178.669 176.300 -0.067 0.000 1.067 804 M CA 2.486 57.771 55.300 -0.025 0.000 1.116 804 M CB -0.668 31.920 32.600 -0.020 0.000 1.348 804 M HN 0.341 nan 8.290 nan 0.000 0.407 805 T N -2.495 112.015 114.554 -0.074 0.000 2.821 805 T HA -0.043 4.314 4.350 0.011 0.000 0.267 805 T C 1.889 176.487 174.700 -0.170 0.000 1.046 805 T CA 1.554 63.575 62.100 -0.132 0.000 1.139 805 T CB -0.970 67.763 68.868 -0.226 0.000 0.871 805 T HN 0.400 nan 8.240 nan 0.000 0.454 806 S N 1.158 116.751 115.700 -0.179 0.000 2.400 806 S HA -0.118 4.358 4.470 0.011 0.000 0.232 806 S C 2.352 176.953 174.600 0.002 0.000 1.025 806 S CA 1.169 59.251 58.200 -0.197 0.000 0.993 806 S CB -0.902 62.246 63.200 -0.086 0.000 0.808 806 S HN 0.696 nan 8.310 nan 0.000 0.478 807 C N 1.247 120.589 119.300 0.071 0.000 2.486 807 C HA 0.021 4.488 4.460 0.011 0.000 0.279 807 C C 2.526 177.456 174.990 -0.101 0.000 1.302 807 C CA 0.160 59.226 59.018 0.081 0.000 1.720 807 C CB -1.247 26.572 27.740 0.132 0.000 2.030 807 C HN 0.554 nan 8.230 nan 0.000 0.490 808 D N 1.023 121.369 120.400 -0.091 0.000 2.123 808 D HA -0.092 4.555 4.640 0.011 0.000 0.196 808 D C 1.540 177.891 176.300 0.085 0.000 0.992 808 D CA 1.126 55.125 54.000 -0.002 0.000 0.833 808 D CB -0.150 40.662 40.800 0.019 0.000 0.954 808 D HN 0.441 nan 8.370 nan 0.000 0.455 809 L N 0.215 121.449 121.223 0.019 0.000 2.653 809 L HA 0.160 4.506 4.340 0.011 0.000 0.231 809 L C 1.945 178.791 176.870 -0.041 0.000 1.153 809 L CA 0.220 55.088 54.840 0.046 0.000 0.933 809 L CB -0.148 41.972 42.059 0.101 0.000 1.175 809 L HN 0.025 nan 8.230 nan 0.000 0.473 810 S N -1.368 114.190 115.700 -0.237 0.000 2.469 810 S HA -0.196 4.281 4.470 0.011 0.000 0.238 810 S C 1.347 175.723 174.600 -0.372 0.000 0.998 810 S CA 0.911 58.739 58.200 -0.619 0.000 0.957 810 S CB -0.267 62.110 63.200 -1.371 0.000 0.764 810 S HN 0.411 nan 8.310 nan 0.000 0.514 811 D N 1.914 122.214 120.400 -0.166 0.000 2.203 811 D HA -0.130 4.517 4.640 0.011 0.000 0.199 811 D C 1.768 178.008 176.300 -0.100 0.000 0.997 811 D CA 1.214 55.166 54.000 -0.081 0.000 0.863 811 D CB -0.232 40.577 40.800 0.016 0.000 0.928 811 D HN 0.536 nan 8.370 nan 0.000 0.458 812 Q N -0.315 119.401 119.800 -0.140 0.000 2.488 812 Q HA -0.032 4.314 4.340 0.011 0.000 0.211 812 Q C 1.787 177.651 176.000 -0.226 0.000 0.967 812 Q CA 0.719 56.441 55.803 -0.134 0.000 0.926 812 Q CB -0.269 28.394 28.738 -0.125 0.000 0.992 812 Q HN 0.443 nan 8.270 nan 0.000 0.506 813 T N -3.110 111.267 114.554 -0.294 0.000 3.054 813 T HA 0.193 4.550 4.350 0.011 0.000 0.255 813 T C 0.721 175.351 174.700 -0.116 0.000 1.035 813 T CA -0.411 61.510 62.100 -0.299 0.000 0.941 813 T CB 0.497 69.129 68.868 -0.394 0.000 1.026 813 T HN -0.170 nan 8.240 nan 0.000 0.533 814 K N 1.464 121.821 120.400 -0.072 0.000 2.760 814 K HA 0.625 4.952 4.320 0.011 0.000 0.285 814 K C 1.133 177.734 176.600 0.002 0.000 1.016 814 K CA -0.514 55.765 56.287 -0.014 0.000 1.087 814 K CB -0.426 32.061 32.500 -0.021 0.000 1.427 814 K HN 0.240 nan 8.250 nan 0.000 0.524 815 G N 0.017 108.823 108.800 0.011 0.000 2.699 815 G HA2 -0.104 3.862 3.960 0.011 0.000 0.246 815 G HA3 -0.104 3.862 3.960 0.011 0.000 0.246 815 G C 0.841 175.787 174.900 0.077 0.000 1.219 815 G CA -0.332 44.791 45.100 0.039 0.000 0.866 815 G HN 0.761 nan 8.290 nan 0.000 0.572 816 W N 0.920 122.175 121.300 -0.075 0.000 2.333 816 W HA -0.168 4.497 4.660 0.009 0.000 0.316 816 W C 1.949 178.436 176.519 -0.054 0.000 1.215 816 W CA 1.521 58.822 57.345 -0.075 0.000 1.278 816 W CB -0.067 29.337 29.460 -0.094 0.000 1.154 816 W HN 0.604 nan 8.180 nan 0.000 0.486 817 K N 0.060 120.248 120.400 -0.353 0.000 2.127 817 K HA -0.194 4.132 4.320 0.011 0.000 0.208 817 K C 2.068 178.444 176.600 -0.372 0.000 1.047 817 K CA 2.760 58.752 56.287 -0.492 0.000 0.927 817 K CB -0.481 31.907 32.500 -0.186 0.000 0.716 817 K HN 0.114 nan 8.250 nan 0.000 0.450 818 T N 0.138 114.570 114.554 -0.203 0.000 2.701 818 T HA -0.154 4.203 4.350 0.011 0.000 0.263 818 T C 2.063 176.706 174.700 -0.094 0.000 1.040 818 T CA 1.958 63.987 62.100 -0.118 0.000 1.147 818 T CB -0.626 68.206 68.868 -0.061 0.000 0.865 818 T HN 0.514 nan 8.240 nan 0.000 0.426 819 T N 1.324 115.846 114.554 -0.053 0.000 2.759 819 T HA -0.188 4.169 4.350 0.011 0.000 0.269 819 T C 1.962 176.702 174.700 0.066 0.000 1.042 819 T CA 1.355 63.513 62.100 0.097 0.000 1.140 819 T CB -0.342 68.761 68.868 0.391 0.000 0.864 819 T HN 0.361 nan 8.240 nan 0.000 0.455 820 R N 1.288 121.569 120.500 -0.366 0.000 2.070 820 R HA -0.100 4.247 4.340 0.011 0.000 0.233 820 R C 2.539 178.743 176.300 -0.160 0.000 1.137 820 R CA 1.710 57.542 56.100 -0.447 0.000 0.945 820 R CB -0.286 29.304 30.300 -1.183 0.000 0.845 820 R HN 0.307 nan 8.270 nan 0.000 0.430 821 K N 0.589 120.881 120.400 -0.180 0.000 2.026 821 K HA -0.109 4.218 4.320 0.011 0.000 0.208 821 K C 1.845 178.442 176.600 -0.004 0.000 1.048 821 K CA 1.528 57.770 56.287 -0.075 0.000 0.929 821 K CB -0.391 32.064 32.500 -0.075 0.000 0.713 821 K HN 0.191 nan 8.250 nan 0.000 0.439 822 I N 0.901 121.481 120.570 0.017 0.000 2.226 822 I HA -0.185 3.992 4.170 0.011 0.000 0.245 822 I C 2.161 178.274 176.117 -0.007 0.000 1.100 822 I CA 1.509 62.844 61.300 0.059 0.000 1.374 822 I CB -0.848 37.211 38.000 0.098 0.000 1.057 822 I HN 0.242 nan 8.210 nan 0.000 0.413 823 A N -0.402 122.430 122.820 0.021 0.000 1.917 823 A HA -0.296 4.030 4.320 0.011 0.000 0.219 823 A C 2.386 179.891 177.584 -0.132 0.000 1.182 823 A CA 2.083 54.072 52.037 -0.080 0.000 0.633 823 A CB -0.754 18.237 19.000 -0.015 0.000 0.819 823 A HN 0.517 nan 8.150 nan 0.000 0.448 824 E N -0.201 119.982 120.200 -0.027 0.000 2.038 824 E HA -0.179 4.177 4.350 0.011 0.000 0.195 824 E C 1.992 178.637 176.600 0.075 0.000 1.000 824 E CA 1.266 57.689 56.400 0.037 0.000 0.803 824 E CB -0.219 29.509 29.700 0.046 0.000 0.750 824 E HN 0.648 nan 8.360 nan 0.000 0.448 825 L N 0.471 121.720 121.223 0.043 0.000 2.131 825 L HA -0.197 4.149 4.340 0.011 0.000 0.210 825 L C 2.635 179.519 176.870 0.022 0.000 1.092 825 L CA 0.406 55.290 54.840 0.074 0.000 0.759 825 L CB -0.314 41.831 42.059 0.143 0.000 0.903 825 L HN 0.264 nan 8.230 nan 0.000 0.435 826 I N -1.289 119.190 120.570 -0.152 0.000 2.353 826 I HA -0.277 3.900 4.170 0.011 0.000 0.248 826 I C 2.304 178.391 176.117 -0.050 0.000 1.119 826 I CA 1.411 62.528 61.300 -0.304 0.000 1.417 826 I CB -0.402 37.117 38.000 -0.802 0.000 1.078 826 I HN 0.092 nan 8.210 nan 0.000 0.421 827 Y N 1.122 121.321 120.300 -0.168 0.000 2.128 827 Y HA -0.252 4.304 4.550 0.010 0.000 0.284 827 Y C 2.603 178.522 175.900 0.033 0.000 1.154 827 Y CA 1.537 59.604 58.100 -0.055 0.000 1.149 827 Y CB -0.686 37.852 38.460 0.130 0.000 0.976 827 Y HN 0.170 nan 8.280 nan 0.000 0.505 828 K N 0.212 120.758 120.400 0.243 0.000 2.211 828 K HA -0.214 4.113 4.320 0.011 0.000 0.203 828 K C 2.029 178.697 176.600 0.115 0.000 1.050 828 K CA 1.412 57.818 56.287 0.197 0.000 0.945 828 K CB 0.016 32.612 32.500 0.160 0.000 0.732 828 K HN 0.423 nan 8.250 nan 0.000 0.451 829 E N -0.362 119.885 120.200 0.079 0.000 2.051 829 E HA -0.157 4.200 4.350 0.011 0.000 0.189 829 E C 1.777 178.376 176.600 -0.002 0.000 0.979 829 E CA 0.663 57.106 56.400 0.071 0.000 0.803 829 E CB -0.212 29.550 29.700 0.103 0.000 0.761 829 E HN 0.224 nan 8.360 nan 0.000 0.451 830 F N 0.486 120.256 119.950 -0.300 0.000 2.134 830 F HA -0.074 4.462 4.527 0.014 0.000 0.299 830 F C 1.305 176.753 175.800 -0.587 0.000 1.097 830 F CA 1.232 58.941 58.000 -0.484 0.000 1.264 830 F CB -0.297 38.269 39.000 -0.724 0.000 1.001 830 F HN 0.035 nan 8.300 nan 0.000 0.479 831 F N 0.936 120.756 119.950 -0.217 0.000 2.771 831 F HA 0.029 4.562 4.527 0.010 0.000 0.299 831 F C 1.807 177.511 175.800 -0.160 0.000 1.177 831 F CA 0.175 58.016 58.000 -0.264 0.000 1.450 831 F CB -1.335 37.541 39.000 -0.206 0.000 1.114 831 F HN -0.043 nan 8.300 nan 0.000 0.587 837 E N 0.827 121.006 120.200 -0.034 0.000 4.201 837 E HA 0.043 4.399 4.350 0.011 0.000 0.384 837 E C -1.123 175.448 176.600 -0.047 0.000 1.071 837 E CA -0.230 56.147 56.400 -0.038 0.000 0.820 837 E CB 0.652 30.330 29.700 -0.036 0.000 1.222 837 E HN 0.064 nan 8.360 nan 0.000 0.546 838 K N 3.175 123.552 120.400 -0.038 0.000 2.315 838 K HA 0.239 4.565 4.320 0.011 0.000 0.281 838 K C 0.083 176.653 176.600 -0.049 0.000 1.086 838 K CA 0.640 56.903 56.287 -0.041 0.000 1.042 838 K CB 0.128 32.610 32.500 -0.030 0.000 0.949 838 K HN 0.528 nan 8.250 nan 0.000 0.450 839 A N 4.314 127.096 122.820 -0.064 0.000 2.639 839 A HA -0.107 4.219 4.320 0.011 0.000 0.229 839 A C 0.407 177.960 177.584 -0.053 0.000 1.062 839 A CA 0.176 52.169 52.037 -0.074 0.000 0.761 839 A CB 0.046 18.998 19.000 -0.080 0.000 0.988 839 A HN 0.866 nan 8.150 nan 0.000 0.510 846 E N 1.769 121.943 120.200 -0.043 0.000 2.072 846 E HA -0.250 4.107 4.350 0.011 0.000 0.218 846 E C 1.802 178.373 176.600 -0.049 0.000 1.051 846 E CA 3.397 59.776 56.400 -0.035 0.000 0.880 846 E CB -0.456 29.225 29.700 -0.032 0.000 0.783 846 E HN 0.565 nan 8.360 nan 0.000 0.473 847 M N -0.960 118.590 119.600 -0.083 0.000 2.296 847 M HA 0.011 4.497 4.480 0.011 0.000 0.265 847 M C 1.872 178.080 176.300 -0.153 0.000 1.064 847 M CA 1.089 56.326 55.300 -0.105 0.000 1.109 847 M CB -0.265 32.254 32.600 -0.135 0.000 1.396 847 M HN 0.281 nan 8.290 nan 0.000 0.430 848 M N 0.298 119.782 119.600 -0.193 0.000 2.117 848 M HA -0.171 4.316 4.480 0.011 0.000 0.262 848 M C 1.193 177.448 176.300 -0.076 0.000 1.065 848 M CA 1.938 57.087 55.300 -0.251 0.000 1.114 848 M CB -0.812 31.659 32.600 -0.215 0.000 1.361 848 M HN 0.188 nan 8.290 nan 0.000 0.408 849 D N -0.881 119.509 120.400 -0.016 0.000 2.144 849 D HA -0.109 4.537 4.640 0.011 0.000 0.200 849 D C 2.159 178.517 176.300 0.097 0.000 0.978 849 D CA 0.998 55.029 54.000 0.051 0.000 0.833 849 D CB -0.369 40.451 40.800 0.033 0.000 0.961 849 D HN 0.336 nan 8.370 nan 0.000 0.470 850 R N 0.293 120.845 120.500 0.086 0.000 2.105 850 R HA -0.153 4.194 4.340 0.011 0.000 0.239 850 R C 1.911 178.386 176.300 0.291 0.000 1.135 850 R CA 1.277 57.474 56.100 0.161 0.000 0.967 850 R CB 0.056 30.423 30.300 0.111 0.000 0.861 850 R HN 0.036 nan 8.270 nan 0.000 0.442 851 E N 0.034 120.350 120.200 0.194 0.000 2.170 851 E HA -0.105 4.252 4.350 0.011 0.000 0.191 851 E C 1.337 178.256 176.600 0.532 0.000 0.981 851 E CA 1.074 57.629 56.400 0.258 0.000 0.830 851 E CB 0.265 29.966 29.700 0.002 0.000 0.775 851 E HN 0.325 nan 8.360 nan 0.000 0.470 852 K N -0.436 120.244 120.400 0.467 0.000 2.366 852 K HA 0.153 4.479 4.320 0.011 0.000 0.198 852 K C 1.857 178.634 176.600 0.295 0.000 1.044 852 K CA 0.832 57.419 56.287 0.499 0.000 0.973 852 K CB 0.135 32.877 32.500 0.404 0.000 0.767 852 K HN 0.037 nan 8.250 nan 0.000 0.475 853 A N 0.840 123.814 122.820 0.255 0.000 2.225 853 A HA -0.103 4.224 4.320 0.011 0.000 0.215 853 A C 1.097 178.713 177.584 0.052 0.000 1.164 853 A CA 0.774 52.887 52.037 0.127 0.000 0.710 853 A CB -0.620 18.417 19.000 0.061 0.000 0.780 853 A HN 0.375 nan 8.150 nan 0.000 0.473 854 Y N -0.807 119.574 120.300 0.135 0.000 2.510 854 Y HA 0.094 4.649 4.550 0.008 0.000 0.273 854 Y C 2.048 177.969 175.900 0.035 0.000 1.119 854 Y CA -0.202 57.960 58.100 0.102 0.000 1.286 854 Y CB 0.094 38.639 38.460 0.140 0.000 1.061 854 Y HN 0.186 nan 8.280 nan 0.000 0.542 855 I N 1.012 121.649 120.570 0.111 0.000 2.118 855 I HA -0.254 3.923 4.170 0.011 0.000 0.241 855 I C -0.432 175.581 176.117 -0.173 0.000 1.070 855 I CA 1.793 63.020 61.300 -0.122 0.000 1.327 855 I CB -2.203 35.689 38.000 -0.180 0.000 1.034 855 I HN 0.131 nan 8.210 nan 0.000 0.405 856 P HA -0.225 nan 4.420 nan 0.000 0.213 856 P C 1.582 178.861 177.300 -0.035 0.000 1.176 856 P CA 1.947 65.106 63.100 0.098 0.000 0.919 856 P CB -0.287 31.571 31.700 0.263 0.000 0.791 857 E N -0.064 120.141 120.200 0.008 0.000 2.160 857 E HA -0.184 4.172 4.350 0.011 0.000 0.195 857 E C 1.895 178.491 176.600 -0.007 0.000 0.991 857 E CA 1.220 57.627 56.400 0.011 0.000 0.810 857 E CB -1.090 28.629 29.700 0.032 0.000 0.742 857 E HN 0.222 nan 8.360 nan 0.000 0.466 858 L N 0.254 121.459 121.223 -0.029 0.000 2.109 858 L HA -0.130 4.217 4.340 0.011 0.000 0.207 858 L C 2.878 179.701 176.870 -0.078 0.000 1.086 858 L CA 1.269 56.092 54.840 -0.029 0.000 0.760 858 L CB -0.265 41.761 42.059 -0.054 0.000 0.910 858 L HN 0.189 nan 8.230 nan 0.000 0.437 859 Q N 0.762 120.406 119.800 -0.260 0.000 2.083 859 Q HA -0.136 4.211 4.340 0.011 0.000 0.198 859 Q C 2.064 177.941 176.000 -0.205 0.000 0.969 859 Q CA 1.608 57.189 55.803 -0.369 0.000 0.838 859 Q CB -0.139 27.911 28.738 -1.147 0.000 0.900 859 Q HN 0.459 nan 8.270 nan 0.000 0.436 860 I N -0.050 120.409 120.570 -0.184 0.000 2.179 860 I HA -0.274 3.902 4.170 0.011 0.000 0.242 860 I C 2.455 178.520 176.117 -0.087 0.000 1.088 860 I CA 1.400 62.652 61.300 -0.081 0.000 1.357 860 I CB -0.679 37.313 38.000 -0.013 0.000 1.051 860 I HN 0.261 nan 8.210 nan 0.000 0.409 861 S N 0.956 116.634 115.700 -0.037 0.000 2.400 861 S HA -0.247 4.229 4.470 0.011 0.000 0.232 861 S C 2.079 176.714 174.600 0.057 0.000 1.025 861 S CA 1.372 59.564 58.200 -0.012 0.000 0.993 861 S CB -0.550 62.744 63.200 0.157 0.000 0.808 861 S HN 0.484 nan 8.310 nan 0.000 0.478 862 F N 2.084 122.004 119.950 -0.050 0.000 2.163 862 F HA 0.082 4.616 4.527 0.010 0.000 0.297 862 F C 2.037 177.816 175.800 -0.035 0.000 1.094 862 F CA 1.490 59.483 58.000 -0.011 0.000 1.290 862 F CB -0.414 38.583 39.000 -0.005 0.000 1.017 862 F HN 0.181 nan 8.300 nan 0.000 0.483 863 M N 0.054 119.473 119.600 -0.301 0.000 2.099 863 M HA -0.144 4.343 4.480 0.011 0.000 0.262 863 M C 2.049 178.193 176.300 -0.261 0.000 1.067 863 M CA 1.618 56.696 55.300 -0.370 0.000 1.124 863 M CB -1.254 31.239 32.600 -0.178 0.000 1.353 863 M HN 0.232 nan 8.290 nan 0.000 0.410 864 E N -0.749 119.293 120.200 -0.264 0.000 2.208 864 E HA -0.148 4.208 4.350 0.011 0.000 0.193 864 E C 1.492 177.949 176.600 -0.239 0.000 0.988 864 E CA 0.940 57.163 56.400 -0.294 0.000 0.828 864 E CB 0.030 29.469 29.700 -0.434 0.000 0.763 864 E HN 0.678 nan 8.360 nan 0.000 0.478 865 H N -1.652 117.385 119.070 -0.055 0.000 2.750 865 H HA 0.187 4.745 4.556 0.004 0.000 0.263 865 H C 1.364 176.646 175.328 -0.076 0.000 0.964 865 H CA -0.064 55.953 56.048 -0.052 0.000 1.205 865 H CB 1.027 30.773 29.762 -0.026 0.000 1.454 865 H HN 0.034 nan 8.280 nan 0.000 0.503 866 I N -0.784 119.782 120.570 -0.007 0.000 3.746 866 I HA 0.164 4.340 4.170 0.011 0.000 0.262 866 I C 2.224 178.268 176.117 -0.120 0.000 1.153 866 I CA 0.830 62.113 61.300 -0.029 0.000 1.395 866 I CB -0.703 37.326 38.000 0.049 0.000 1.589 866 I HN 0.152 nan 8.210 nan 0.000 0.441 867 A N 1.510 124.111 122.820 -0.364 0.000 1.841 867 A HA -0.161 4.165 4.320 0.011 0.000 0.214 867 A C 2.331 179.944 177.584 0.048 0.000 1.195 867 A CA 1.715 53.602 52.037 -0.250 0.000 0.611 867 A CB -0.654 18.047 19.000 -0.499 0.000 0.835 867 A HN 0.304 nan 8.150 nan 0.000 0.443 868 M N -0.614 118.999 119.600 0.022 0.000 2.080 868 M HA -0.116 4.371 4.480 0.011 0.000 0.260 868 M C -0.523 175.950 176.300 0.288 0.000 1.068 868 M CA 1.985 57.402 55.300 0.195 0.000 1.109 868 M CB -1.426 31.248 32.600 0.123 0.000 1.342 868 M HN 0.184 nan 8.290 nan 0.000 0.405 869 P HA -0.156 nan 4.420 nan 0.000 0.216 869 P C 1.395 178.829 177.300 0.223 0.000 1.150 869 P CA 1.401 64.649 63.100 0.247 0.000 0.843 869 P CB -0.150 31.723 31.700 0.288 0.000 0.787 870 I N -2.556 118.096 120.570 0.136 0.000 2.226 870 I HA -0.254 3.922 4.170 0.011 0.000 0.245 870 I C 1.875 177.903 176.117 -0.150 0.000 1.100 870 I CA 1.569 62.832 61.300 -0.060 0.000 1.374 870 I CB -0.489 37.295 38.000 -0.361 0.000 1.057 870 I HN -0.050 nan 8.210 nan 0.000 0.413 871 Y N -0.351 120.009 120.300 0.099 0.000 2.546 871 Y HA -0.020 4.536 4.550 0.009 0.000 0.287 871 Y C 2.293 178.250 175.900 0.096 0.000 1.158 871 Y CA 0.278 58.450 58.100 0.119 0.000 1.307 871 Y CB -0.116 38.425 38.460 0.136 0.000 1.036 871 Y HN -0.053 nan 8.280 nan 0.000 0.532 872 K N 0.857 121.330 120.400 0.121 0.000 2.031 872 K HA -0.067 4.260 4.320 0.011 0.000 0.205 872 K C 1.865 178.381 176.600 -0.140 0.000 1.049 872 K CA 0.998 57.136 56.287 -0.248 0.000 0.939 872 K CB -0.635 31.729 32.500 -0.228 0.000 0.717 872 K HN 0.368 nan 8.250 nan 0.000 0.438 873 L N 0.845 122.031 121.223 -0.062 0.000 1.990 873 L HA -0.231 4.116 4.340 0.011 0.000 0.213 873 L C 2.575 179.407 176.870 -0.064 0.000 1.072 873 L CA 1.206 55.994 54.840 -0.087 0.000 0.755 873 L CB -0.503 41.504 42.059 -0.087 0.000 0.889 873 L HN 0.146 nan 8.230 nan 0.000 0.432 874 L N -0.545 120.679 121.223 0.001 0.000 2.042 874 L HA -0.298 4.048 4.340 0.011 0.000 0.210 874 L C 2.788 179.728 176.870 0.117 0.000 1.076 874 L CA 1.663 56.569 54.840 0.111 0.000 0.749 874 L CB -0.444 41.706 42.059 0.151 0.000 0.893 874 L HN 0.470 nan 8.230 nan 0.000 0.432 875 Q N -0.212 119.615 119.800 0.045 0.000 2.119 875 Q HA -0.234 4.112 4.340 0.011 0.000 0.201 875 Q C 1.573 177.544 176.000 -0.049 0.000 0.972 875 Q CA 1.764 57.575 55.803 0.013 0.000 0.847 875 Q CB 0.074 28.782 28.738 -0.051 0.000 0.903 875 Q HN 0.454 nan 8.270 nan 0.000 0.433 876 D N 0.493 120.830 120.400 -0.104 0.000 2.144 876 D HA -0.134 4.512 4.640 0.011 0.000 0.199 876 D C 1.848 178.051 176.300 -0.163 0.000 0.984 876 D CA 1.039 54.964 54.000 -0.125 0.000 0.834 876 D CB -0.013 40.706 40.800 -0.134 0.000 0.955 876 D HN 0.328 nan 8.370 nan 0.000 0.465 877 L N -1.466 119.604 121.223 -0.255 0.000 2.249 877 L HA 0.071 4.417 4.340 0.011 0.000 0.207 877 L C 0.120 176.555 176.870 -0.725 0.000 1.090 877 L CA 0.455 54.974 54.840 -0.535 0.000 0.802 877 L CB 0.157 41.745 42.059 -0.786 0.000 0.947 877 L HN -0.145 nan 8.230 nan 0.000 0.453 878 F N -0.951 118.921 119.950 -0.131 0.000 2.646 878 F HA 0.350 4.883 4.527 0.010 0.000 0.364 878 F C -1.787 173.979 175.800 -0.057 0.000 1.137 878 F CA -2.209 55.716 58.000 -0.124 0.000 1.085 878 F CB 0.827 39.706 39.000 -0.201 0.000 1.331 878 F HN -0.289 nan 8.300 nan 0.000 0.472 879 P HA -0.221 nan 4.420 nan 0.000 0.216 879 P C 1.263 178.623 177.300 0.100 0.000 1.154 879 P CA 1.753 64.903 63.100 0.083 0.000 0.865 879 P CB 0.265 32.006 31.700 0.069 0.000 0.789 880 K N -0.875 119.600 120.400 0.126 0.000 2.360 880 K HA -0.011 4.316 4.320 0.011 0.000 0.201 880 K C 1.804 178.475 176.600 0.119 0.000 1.046 880 K CA 1.026 57.385 56.287 0.119 0.000 0.945 880 K CB -0.423 32.142 32.500 0.108 0.000 0.750 880 K HN 0.073 nan 8.250 nan 0.000 0.464 881 A N 0.531 123.405 122.820 0.091 0.000 2.238 881 A HA 0.187 4.513 4.320 0.011 0.000 0.208 881 A C 2.043 179.642 177.584 0.025 0.000 1.177 881 A CA 0.825 52.868 52.037 0.011 0.000 0.804 881 A CB -0.365 18.661 19.000 0.044 0.000 0.823 881 A HN 0.271 nan 8.150 nan 0.000 0.482 882 A N 0.407 123.264 122.820 0.062 0.000 1.903 882 A HA -0.273 4.054 4.320 0.011 0.000 0.219 882 A C 1.905 179.535 177.584 0.076 0.000 1.191 882 A CA 1.899 53.988 52.037 0.087 0.000 0.638 882 A CB -0.604 18.443 19.000 0.078 0.000 0.823 882 A HN 0.624 nan 8.150 nan 0.000 0.451 883 E N -0.493 119.725 120.200 0.029 0.000 2.114 883 E HA -0.238 4.119 4.350 0.011 0.000 0.199 883 E C 1.912 178.461 176.600 -0.086 0.000 1.008 883 E CA 1.566 57.964 56.400 -0.003 0.000 0.810 883 E CB -0.248 29.480 29.700 0.046 0.000 0.739 883 E HN 0.701 nan 8.360 nan 0.000 0.456 884 L N -0.585 120.532 121.223 -0.177 0.000 2.072 884 L HA -0.160 4.187 4.340 0.011 0.000 0.205 884 L C 2.487 179.270 176.870 -0.145 0.000 1.079 884 L CA 1.111 55.813 54.840 -0.231 0.000 0.752 884 L CB -0.532 41.375 42.059 -0.253 0.000 0.906 884 L HN 0.244 nan 8.230 nan 0.000 0.436 885 Y N 1.200 121.441 120.300 -0.098 0.000 2.200 885 Y HA -0.209 4.345 4.550 0.006 0.000 0.290 885 Y C 2.422 178.287 175.900 -0.059 0.000 1.137 885 Y CA 1.502 59.576 58.100 -0.042 0.000 1.163 885 Y CB -0.109 38.371 38.460 0.033 0.000 0.988 885 Y HN 0.163 nan 8.280 nan 0.000 0.518 886 E N -0.087 120.069 120.200 -0.072 0.000 2.118 886 E HA -0.255 4.102 4.350 0.011 0.000 0.195 886 E C 2.297 178.794 176.600 -0.171 0.000 0.992 886 E CA 1.244 57.565 56.400 -0.131 0.000 0.804 886 E CB -0.177 29.511 29.700 -0.020 0.000 0.741 886 E HN 0.426 nan 8.360 nan 0.000 0.458 887 R N 0.409 120.816 120.500 -0.154 0.000 2.093 887 R HA -0.058 4.288 4.340 0.011 0.000 0.224 887 R C 2.268 178.467 176.300 -0.167 0.000 1.101 887 R CA 0.586 56.605 56.100 -0.136 0.000 0.979 887 R CB 0.128 30.363 30.300 -0.108 0.000 0.877 887 R HN 0.019 nan 8.270 nan 0.000 0.441 888 V N 0.904 120.665 119.914 -0.256 0.000 2.407 888 V HA -0.205 3.921 4.120 0.011 0.000 0.248 888 V C 2.381 178.343 176.094 -0.220 0.000 1.055 888 V CA 1.852 64.002 62.300 -0.251 0.000 1.049 888 V CB -0.557 31.061 31.823 -0.341 0.000 0.662 888 V HN 0.445 nan 8.190 nan 0.000 0.455 889 A N 0.118 122.736 122.820 -0.336 0.000 1.902 889 A HA -0.227 4.100 4.320 0.011 0.000 0.217 889 A C 2.594 180.089 177.584 -0.149 0.000 1.181 889 A CA 2.216 54.063 52.037 -0.316 0.000 0.623 889 A CB -0.801 17.927 19.000 -0.454 0.000 0.818 889 A HN 0.573 nan 8.150 nan 0.000 0.443 890 S N 0.083 115.707 115.700 -0.126 0.000 2.383 890 S HA -0.182 4.295 4.470 0.011 0.000 0.227 890 S C 1.838 176.427 174.600 -0.017 0.000 1.026 890 S CA 1.590 59.745 58.200 -0.076 0.000 0.981 890 S CB -0.585 62.565 63.200 -0.084 0.000 0.818 890 S HN 0.561 nan 8.310 nan 0.000 0.472 891 N N 1.734 120.450 118.700 0.026 0.000 2.142 891 N HA -0.003 4.744 4.740 0.011 0.000 0.186 891 N C 1.889 177.565 175.510 0.277 0.000 1.023 891 N CA 0.838 53.994 53.050 0.177 0.000 0.852 891 N CB -0.683 37.936 38.487 0.220 0.000 0.998 891 N HN 0.387 nan 8.380 nan 0.000 0.424 892 R N 1.340 121.940 120.500 0.168 0.000 2.139 892 R HA -0.146 4.200 4.340 0.011 0.000 0.243 892 R C 1.254 177.637 176.300 0.140 0.000 1.145 892 R CA 1.306 57.503 56.100 0.160 0.000 0.976 892 R CB -0.050 30.261 30.300 0.018 0.000 0.866 892 R HN 0.128 nan 8.270 nan 0.000 0.449 893 E N -0.714 119.526 120.200 0.067 0.000 2.072 893 E HA -0.117 4.240 4.350 0.011 0.000 0.190 893 E C 1.862 178.484 176.600 0.037 0.000 0.982 893 E CA 1.132 57.550 56.400 0.031 0.000 0.803 893 E CB -0.336 29.356 29.700 -0.014 0.000 0.755 893 E HN 0.492 nan 8.360 nan 0.000 0.453 894 H N -2.078 116.901 119.070 -0.151 0.000 2.357 894 H HA -0.125 4.437 4.556 0.010 0.000 0.301 894 H C 1.661 176.747 175.328 -0.402 0.000 1.082 894 H CA 1.151 56.941 56.048 -0.430 0.000 1.342 894 H CB -0.046 29.258 29.762 -0.764 0.000 1.389 894 H HN 0.262 nan 8.280 nan 0.000 0.511 895 W N 0.816 122.095 121.300 -0.036 0.000 2.335 895 W HA -0.217 4.451 4.660 0.013 0.000 0.311 895 W C 2.791 179.286 176.519 -0.041 0.000 1.213 895 W CA 1.667 59.031 57.345 0.032 0.000 1.274 895 W CB -0.445 29.106 29.460 0.152 0.000 1.148 895 W HN 0.136 nan 8.180 nan 0.000 0.498 896 T N 0.572 115.244 114.554 0.197 0.000 2.652 896 T HA -0.251 4.105 4.350 0.011 0.000 0.267 896 T C 1.619 176.331 174.700 0.021 0.000 1.039 896 T CA 1.829 63.984 62.100 0.091 0.000 1.153 896 T CB -0.412 68.489 68.868 0.056 0.000 0.863 896 T HN 0.149 nan 8.240 nan 0.000 0.428 897 K N 0.727 121.093 120.400 -0.056 0.000 2.009 897 K HA -0.066 4.261 4.320 0.011 0.000 0.210 897 K C 2.413 178.912 176.600 -0.167 0.000 1.049 897 K CA 1.149 57.364 56.287 -0.120 0.000 0.929 897 K CB -0.883 31.521 32.500 -0.161 0.000 0.714 897 K HN 0.202 nan 8.250 nan 0.000 0.440 898 V N 1.618 121.346 119.914 -0.311 0.000 2.407 898 V HA -0.224 3.902 4.120 0.011 0.000 0.248 898 V C 2.485 178.562 176.094 -0.028 0.000 1.055 898 V CA 1.972 64.119 62.300 -0.254 0.000 1.049 898 V CB -0.501 31.104 31.823 -0.364 0.000 0.662 898 V HN 0.420 nan 8.190 nan 0.000 0.455 899 S N -1.088 114.653 115.700 0.067 0.000 2.520 899 S HA -0.243 4.234 4.470 0.011 0.000 0.249 899 S C 1.307 175.979 174.600 0.119 0.000 0.983 899 S CA 0.825 59.102 58.200 0.128 0.000 0.958 899 S CB -0.742 62.542 63.200 0.139 0.000 0.750 899 S HN 0.811 nan 8.310 nan 0.000 0.527 900 H N 1.018 120.081 119.070 -0.012 0.000 2.588 900 H HA 0.424 4.986 4.556 0.011 0.000 0.223 900 H C 0.497 175.812 175.328 -0.022 0.000 1.804 900 H CA -0.071 55.965 56.048 -0.020 0.000 1.269 900 H CB -0.501 29.245 29.762 -0.027 0.000 1.670 900 H HN 0.455 nan 8.280 nan 0.000 0.539 901 K N 0.000 120.341 120.400 -0.099 0.000 2.780 901 K HA 0.000 4.327 4.320 0.011 0.000 0.191 901 K CA 0.000 56.204 56.287 -0.138 0.000 0.838 901 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 901 K HN 0.000 nan 8.250 nan 0.000 0.543