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 2faq_1_B DATA FIRST_RESID 543 DATA SEQUENCE RAATAGVRIS HPQRLIDPSI QASKLELAEF HARYADLLLR DLRERPVSLV DATA SEQUENCE RGPDGIGGEL FFQKHAARLK IPGIVQLDPA LDPGHPPLLQ IRSAEALVGA DATA SEQUENCE VQMGSIEFHT WNASLANLER PDRFVLDLDP DPALPWKRML EATQLSLTLL DATA SEQUENCE DELGLRAFLK TSGGKGMHLL VPLERRHGWD EVKDFAQAIS QHLARLMPER DATA SEQUENCE FSAVSGPRNR VGKIFVDYLR NSRGASTVAA YSVRAREGLP VSVPVFREEL DATA SEQUENCE DSLQGANQWN LRSLPQRLDE LAGDDPWADY AGTRQRISAA MRRQL 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 543 R HA 0.000 nan 4.340 nan 0.000 0.208 543 R C 0.000 176.296 176.300 -0.006 0.000 0.893 543 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 543 R CB 0.000 30.300 30.300 0.000 0.000 0.687 544 A N 1.180 123.993 122.820 -0.011 0.000 2.024 544 A HA -0.035 4.285 4.320 -0.000 0.000 0.220 544 A C 2.129 179.698 177.584 -0.025 0.000 1.164 544 A CA 1.970 53.995 52.037 -0.019 0.000 0.643 544 A CB -0.249 18.738 19.000 -0.021 0.000 0.806 544 A HN 0.337 nan 8.150 nan 0.000 0.451 545 A N -0.663 122.146 122.820 -0.018 0.000 2.167 545 A HA 0.151 4.471 4.320 -0.000 0.000 0.214 545 A C 1.660 179.237 177.584 -0.011 0.000 1.151 545 A CA 1.681 53.705 52.037 -0.021 0.000 0.735 545 A CB -0.598 18.396 19.000 -0.010 0.000 0.802 545 A HN 0.796 nan 8.150 nan 0.000 0.467 546 T N -5.104 109.449 114.554 -0.001 0.000 3.415 546 T HA 0.533 4.883 4.350 -0.000 0.000 0.282 546 T C 0.522 175.225 174.700 0.006 0.000 1.007 546 T CA 0.671 62.779 62.100 0.014 0.000 0.958 546 T CB -0.225 68.661 68.868 0.030 0.000 1.171 546 T HN 1.681 nan 8.240 nan 0.000 0.500 547 A N 0.278 123.091 122.820 -0.012 0.000 2.799 547 A HA 0.131 4.451 4.320 -0.000 0.000 0.287 547 A C 1.884 179.462 177.584 -0.010 0.000 1.484 547 A CA 0.956 52.983 52.037 -0.017 0.000 0.813 547 A CB -2.267 16.723 19.000 -0.017 0.000 1.009 547 A HN 2.362 nan 8.150 nan 0.000 0.545 548 G N -3.603 105.193 108.800 -0.007 0.000 2.155 548 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.257 548 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.257 548 G C 0.326 175.227 174.900 0.003 0.000 0.983 548 G CA 0.599 45.697 45.100 -0.004 0.000 0.676 548 G HN 1.848 nan 8.290 nan 0.000 0.528 549 V N 1.026 120.945 119.914 0.009 0.000 2.432 549 V HA 0.429 4.548 4.120 -0.000 0.000 0.275 549 V C 1.100 177.206 176.094 0.019 0.000 1.043 549 V CA -0.703 61.606 62.300 0.016 0.000 0.925 549 V CB 1.545 33.382 31.823 0.023 0.000 0.985 549 V HN 0.457 nan 8.190 nan 0.000 0.466 550 R N 5.162 125.673 120.500 0.018 0.000 2.316 550 R HA 0.285 4.625 4.340 -0.000 0.000 0.314 550 R C -0.832 175.485 176.300 0.028 0.000 1.069 550 R CA -0.475 55.636 56.100 0.018 0.000 0.959 550 R CB 0.326 30.634 30.300 0.014 0.000 0.987 550 R HN 0.533 nan 8.270 nan 0.000 0.446 551 I N 4.762 125.350 120.570 0.030 0.000 2.312 551 I HA 0.084 4.254 4.170 -0.000 0.000 0.290 551 I C 0.547 176.689 176.117 0.043 0.000 1.008 551 I CA -0.224 61.103 61.300 0.044 0.000 1.226 551 I CB 0.898 38.928 38.000 0.050 0.000 1.371 551 I HN 0.661 nan 8.210 nan 0.000 0.468 552 S N 4.737 120.476 115.700 0.067 0.000 2.592 552 S HA 0.244 4.714 4.470 -0.000 0.000 0.271 552 S C 0.165 174.854 174.600 0.147 0.000 1.326 552 S CA -0.258 57.989 58.200 0.079 0.000 1.024 552 S CB 0.092 63.386 63.200 0.157 0.000 0.921 552 S HN 0.715 nan 8.310 nan 0.000 0.527 553 H N 0.395 119.476 119.070 0.017 0.000 2.415 553 H HA -0.082 4.474 4.556 -0.000 0.000 0.323 553 H C -1.704 173.637 175.328 0.021 0.000 1.035 553 H CA 0.860 56.918 56.048 0.018 0.000 1.098 553 H CB -1.641 28.131 29.762 0.016 0.000 1.575 553 H HN 0.590 nan 8.280 nan 0.000 0.387 554 P HA -0.225 nan 4.420 nan 0.000 0.216 554 P C 1.121 178.461 177.300 0.067 0.000 1.150 554 P CA 1.341 64.480 63.100 0.065 0.000 0.837 554 P CB 0.407 32.129 31.700 0.037 0.000 0.786 555 Q N -0.149 119.688 119.800 0.063 0.000 2.451 555 Q HA 0.005 4.345 4.340 -0.000 0.000 0.206 555 Q C 1.192 177.230 176.000 0.063 0.000 0.947 555 Q CA 0.238 56.075 55.803 0.056 0.000 0.937 555 Q CB -0.628 28.136 28.738 0.042 0.000 1.025 555 Q HN 0.542 nan 8.270 nan 0.000 0.511 556 R N 0.372 120.924 120.500 0.086 0.000 2.623 556 R HA 0.196 4.536 4.340 -0.000 0.000 0.271 556 R C -0.449 175.880 176.300 0.047 0.000 1.043 556 R CA -0.129 56.011 56.100 0.066 0.000 1.083 556 R CB 0.301 30.639 30.300 0.063 0.000 0.974 556 R HN -0.055 nan 8.270 nan 0.000 0.436 557 L N 4.228 125.471 121.223 0.033 0.000 2.319 557 L HA 0.102 4.442 4.340 -0.000 0.000 0.280 557 L C 1.286 178.169 176.870 0.023 0.000 1.099 557 L CA -0.608 54.248 54.840 0.027 0.000 0.828 557 L CB 0.952 43.024 42.059 0.021 0.000 1.150 557 L HN 0.765 nan 8.230 nan 0.000 0.442 558 I N 1.039 121.624 120.570 0.025 0.000 2.400 558 I HA -0.001 4.168 4.170 -0.000 0.000 0.248 558 I C 0.595 176.720 176.117 0.014 0.000 1.109 558 I CA 1.230 62.543 61.300 0.022 0.000 1.425 558 I CB -0.354 37.663 38.000 0.029 0.000 1.094 558 I HN 0.649 nan 8.210 nan 0.000 0.425 559 D N 0.318 120.725 120.400 0.011 0.000 2.336 559 D HA 0.243 4.883 4.640 -0.000 0.000 0.248 559 D C -2.115 174.188 176.300 0.006 0.000 1.326 559 D CA -1.950 52.053 54.000 0.006 0.000 0.973 559 D CB 1.959 42.759 40.800 -0.001 0.000 1.255 559 D HN -0.174 nan 8.370 nan 0.000 0.558 560 P HA -0.151 nan 4.420 nan 0.000 0.218 560 P C 1.465 178.767 177.300 0.003 0.000 1.148 560 P CA 1.175 64.279 63.100 0.006 0.000 0.822 560 P CB 0.214 31.917 31.700 0.006 0.000 0.784 561 S N -0.066 115.634 115.700 0.000 0.000 2.419 561 S HA -0.162 4.308 4.470 -0.000 0.000 0.235 561 S C 1.593 176.191 174.600 -0.004 0.000 1.019 561 S CA 1.508 59.706 58.200 -0.003 0.000 0.982 561 S CB -1.350 61.846 63.200 -0.007 0.000 0.789 561 S HN 0.379 nan 8.310 nan 0.000 0.490 562 I N -4.150 116.418 120.570 -0.002 0.000 4.225 562 I HA 0.373 4.543 4.170 -0.000 0.000 0.327 562 I C -0.275 175.844 176.117 0.005 0.000 1.422 562 I CA -0.498 60.801 61.300 -0.001 0.000 1.150 562 I CB 0.208 38.205 38.000 -0.006 0.000 1.192 562 I HN -0.060 nan 8.210 nan 0.000 0.440 563 Q N 1.427 121.232 119.800 0.007 0.000 2.468 563 Q HA -0.166 4.174 4.340 -0.000 0.000 0.289 563 Q C 0.187 176.198 176.000 0.017 0.000 1.299 563 Q CA 1.016 56.827 55.803 0.013 0.000 0.838 563 Q CB -1.795 26.951 28.738 0.013 0.000 1.195 563 Q HN 0.792 nan 8.270 nan 0.000 0.456 564 A N 0.824 123.653 122.820 0.015 0.000 2.269 564 A HA 0.580 4.900 4.320 -0.000 0.000 0.302 564 A C 0.769 178.370 177.584 0.029 0.000 1.266 564 A CA 0.306 52.355 52.037 0.020 0.000 0.894 564 A CB 0.565 19.569 19.000 0.007 0.000 1.147 564 A HN 0.426 nan 8.150 nan 0.000 0.537 565 S N 2.210 117.934 115.700 0.040 0.000 2.652 565 S HA 0.299 4.769 4.470 -0.000 0.000 0.270 565 S C 1.117 175.753 174.600 0.061 0.000 1.243 565 S CA -0.196 58.032 58.200 0.048 0.000 0.999 565 S CB 1.192 64.421 63.200 0.049 0.000 0.973 565 S HN 0.755 nan 8.310 nan 0.000 0.544 566 K N -0.461 119.978 120.400 0.064 0.000 2.057 566 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 566 K C 1.921 178.574 176.600 0.089 0.000 1.049 566 K CA 1.286 57.618 56.287 0.074 0.000 0.931 566 K CB -0.440 32.104 32.500 0.074 0.000 0.714 566 K HN 0.588 nan 8.250 nan 0.000 0.440 567 L N 2.082 123.353 121.223 0.080 0.000 2.046 567 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 567 L C 2.249 179.180 176.870 0.101 0.000 1.077 567 L CA 2.042 56.931 54.840 0.081 0.000 0.747 567 L CB -0.665 41.431 42.059 0.062 0.000 0.896 567 L HN 0.319 nan 8.230 nan 0.000 0.432 568 E N -0.866 119.393 120.200 0.097 0.000 2.085 568 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 568 E C 2.203 178.910 176.600 0.179 0.000 0.994 568 E CA 1.548 58.019 56.400 0.117 0.000 0.801 568 E CB -0.271 29.482 29.700 0.088 0.000 0.743 568 E HN 0.462 nan 8.360 nan 0.000 0.453 569 L N 0.667 121.994 121.223 0.173 0.000 2.056 569 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 569 L C 2.265 179.383 176.870 0.413 0.000 1.078 569 L CA 2.066 57.065 54.840 0.266 0.000 0.749 569 L CB -0.615 41.560 42.059 0.193 0.000 0.901 569 L HN 0.208 nan 8.230 nan 0.000 0.433 570 A N -0.829 122.146 122.820 0.259 0.000 1.898 570 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 570 A C 2.144 179.863 177.584 0.225 0.000 1.181 570 A CA 1.717 53.890 52.037 0.228 0.000 0.620 570 A CB -0.577 18.501 19.000 0.131 0.000 0.819 570 A HN 0.599 nan 8.150 nan 0.000 0.442 571 E N -1.376 118.933 120.200 0.180 0.000 2.150 571 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 571 E C 1.734 178.401 176.600 0.112 0.000 0.985 571 E CA 1.145 57.613 56.400 0.112 0.000 0.814 571 E CB -0.275 29.475 29.700 0.083 0.000 0.752 571 E HN 0.728 nan 8.360 nan 0.000 0.466 572 F N 1.698 121.690 119.950 0.071 0.000 2.102 572 F HA -0.222 4.305 4.527 0.000 0.000 0.298 572 F C 2.246 178.042 175.800 -0.007 0.000 1.105 572 F CA 1.681 59.712 58.000 0.053 0.000 1.239 572 F CB -0.102 38.942 39.000 0.073 0.000 0.991 572 F HN 0.055 nan 8.300 nan 0.000 0.474 573 H N -0.410 118.786 119.070 0.211 0.000 2.457 573 H HA -0.002 4.554 4.556 -0.000 0.000 0.294 573 H C 2.293 177.572 175.328 -0.082 0.000 1.064 573 H CA 1.085 57.175 56.048 0.071 0.000 1.330 573 H CB -0.392 29.481 29.762 0.185 0.000 1.395 573 H HN 0.444 nan 8.280 nan 0.000 0.541 574 A N 1.169 123.998 122.820 0.015 0.000 1.897 574 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 574 A C 2.456 179.918 177.584 -0.202 0.000 1.181 574 A CA 1.047 53.044 52.037 -0.067 0.000 0.620 574 A CB -0.359 18.619 19.000 -0.037 0.000 0.821 574 A HN 0.253 nan 8.150 nan 0.000 0.443 575 R N -1.762 118.537 120.500 -0.335 0.000 2.092 575 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 575 R C 0.387 176.197 176.300 -0.816 0.000 1.119 575 R CA 1.561 57.296 56.100 -0.608 0.000 0.970 575 R CB -0.207 29.605 30.300 -0.813 0.000 0.864 575 R HN 0.606 nan 8.270 nan 0.000 0.440 576 Y N -0.804 119.226 120.300 -0.451 0.000 2.720 576 Y HA 0.374 4.924 4.550 -0.000 0.000 0.268 576 Y C 1.410 177.085 175.900 -0.374 0.000 1.142 576 Y CA -0.217 57.589 58.100 -0.490 0.000 1.193 576 Y CB 0.757 38.761 38.460 -0.760 0.000 1.176 576 Y HN 0.144 nan 8.280 nan 0.000 0.542 577 A N 0.905 123.616 122.820 -0.181 0.000 1.917 577 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 577 A C 2.190 179.699 177.584 -0.125 0.000 1.182 577 A CA 2.312 54.274 52.037 -0.125 0.000 0.633 577 A CB -0.570 18.367 19.000 -0.104 0.000 0.819 577 A HN 0.636 nan 8.150 nan 0.000 0.448 578 D N 0.395 120.715 120.400 -0.132 0.000 2.158 578 D HA -0.206 4.434 4.640 -0.000 0.000 0.197 578 D C 1.903 178.115 176.300 -0.147 0.000 0.995 578 D CA 1.558 55.483 54.000 -0.124 0.000 0.846 578 D CB -0.643 40.085 40.800 -0.120 0.000 0.941 578 D HN 0.518 nan 8.370 nan 0.000 0.456 579 L N -0.533 120.564 121.223 -0.209 0.000 2.027 579 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 579 L C 2.758 179.553 176.870 -0.125 0.000 1.074 579 L CA 0.686 55.332 54.840 -0.324 0.000 0.745 579 L CB -0.404 41.246 42.059 -0.682 0.000 0.898 579 L HN 0.016 nan 8.230 nan 0.000 0.433 580 L N -0.550 120.626 121.223 -0.079 0.000 2.093 580 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 580 L C 2.323 179.165 176.870 -0.046 0.000 1.085 580 L CA 1.360 56.193 54.840 -0.012 0.000 0.755 580 L CB -0.535 41.505 42.059 -0.032 0.000 0.904 580 L HN 0.151 nan 8.230 nan 0.000 0.435 581 L N -0.976 120.200 121.223 -0.078 0.000 2.353 581 L HA -0.165 4.175 4.340 -0.000 0.000 0.220 581 L C 2.561 179.400 176.870 -0.052 0.000 1.133 581 L CA 0.665 55.460 54.840 -0.074 0.000 0.798 581 L CB -0.451 41.559 42.059 -0.081 0.000 0.922 581 L HN 0.247 nan 8.230 nan 0.000 0.445 582 R N -0.065 120.408 120.500 -0.046 0.000 2.120 582 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 582 R C 1.667 177.947 176.300 -0.034 0.000 1.123 582 R CA 1.839 57.917 56.100 -0.036 0.000 0.975 582 R CB -0.177 30.107 30.300 -0.027 0.000 0.866 582 R HN 0.344 nan 8.270 nan 0.000 0.446 583 D N -0.386 120.002 120.400 -0.020 0.000 2.394 583 D HA 0.035 4.675 4.640 -0.000 0.000 0.226 583 D C 1.719 178.023 176.300 0.006 0.000 0.990 583 D CA 0.264 54.258 54.000 -0.010 0.000 0.902 583 D CB 0.335 41.147 40.800 0.020 0.000 1.038 583 D HN 0.026 nan 8.370 nan 0.000 0.499 584 L N 0.001 121.219 121.223 -0.009 0.000 2.179 584 L HA 0.109 4.449 4.340 -0.000 0.000 0.208 584 L C 2.610 179.459 176.870 -0.034 0.000 1.096 584 L CA 0.360 55.189 54.840 -0.018 0.000 0.779 584 L CB -0.547 41.474 42.059 -0.064 0.000 0.922 584 L HN 0.025 nan 8.230 nan 0.000 0.443 585 R N 0.819 121.295 120.500 -0.040 0.000 2.134 585 R HA -0.202 4.138 4.340 -0.000 0.000 0.248 585 R C 0.995 177.274 176.300 -0.035 0.000 1.143 585 R CA 1.770 57.845 56.100 -0.041 0.000 0.957 585 R CB 0.096 30.374 30.300 -0.036 0.000 0.867 585 R HN 0.303 nan 8.270 nan 0.000 0.441 586 E N -0.086 120.100 120.200 -0.023 0.000 2.651 586 E HA 0.159 4.509 4.350 -0.000 0.000 0.208 586 E C -0.527 176.059 176.600 -0.023 0.000 0.997 586 E CA 0.015 56.402 56.400 -0.021 0.000 1.020 586 E CB 0.888 30.585 29.700 -0.005 0.000 1.052 586 E HN 0.280 nan 8.360 nan 0.000 0.465 587 R N 0.583 121.062 120.500 -0.034 0.000 2.744 587 R HA 0.459 4.799 4.340 -0.000 0.000 0.279 587 R C -2.719 173.491 176.300 -0.150 0.000 0.977 587 R CA -2.080 53.991 56.100 -0.048 0.000 0.906 587 R CB 1.676 32.007 30.300 0.051 0.000 1.197 587 R HN -0.160 nan 8.270 nan 0.000 0.463 588 P HA 0.050 nan 4.420 nan 0.000 0.271 588 P C -1.130 176.015 177.300 -0.258 0.000 1.218 588 P CA -0.305 62.460 63.100 -0.560 0.000 0.780 588 P CB 0.846 31.659 31.700 -1.480 0.000 0.901 589 V N 2.591 122.437 119.914 -0.114 0.000 2.735 589 V HA 0.489 4.609 4.120 -0.000 0.000 0.310 589 V C -0.655 175.452 176.094 0.021 0.000 1.061 589 V CA -0.346 61.989 62.300 0.058 0.000 0.913 589 V CB 2.123 34.012 31.823 0.109 0.000 1.005 589 V HN 0.431 nan 8.190 nan 0.000 0.428 590 S N 6.500 122.219 115.700 0.032 0.000 2.475 590 S HA 0.709 5.179 4.470 -0.000 0.000 0.298 590 S C -0.641 173.773 174.600 -0.311 0.000 1.119 590 S CA -0.479 57.551 58.200 -0.285 0.000 1.085 590 S CB 1.260 64.170 63.200 -0.483 0.000 1.028 590 S HN 0.625 nan 8.310 nan 0.000 0.489 591 L N 2.487 123.419 121.223 -0.485 0.000 2.322 591 L HA 0.633 4.973 4.340 -0.000 0.000 0.279 591 L C -0.767 175.807 176.870 -0.493 0.000 1.036 591 L CA -0.928 53.660 54.840 -0.420 0.000 0.807 591 L CB 1.370 43.236 42.059 -0.321 0.000 1.226 591 L HN 0.285 nan 8.230 nan 0.000 0.433 592 V N 3.386 123.105 119.914 -0.325 0.000 2.293 592 V HA 0.394 4.514 4.120 -0.000 0.000 0.275 592 V C -0.040 175.966 176.094 -0.146 0.000 1.021 592 V CA -0.520 61.689 62.300 -0.152 0.000 0.815 592 V CB 1.089 32.914 31.823 0.004 0.000 1.025 592 V HN 0.686 nan 8.190 nan 0.000 0.448 593 R N 2.972 123.423 120.500 -0.082 0.000 2.407 593 R HA 0.711 5.051 4.340 -0.000 0.000 0.303 593 R C 0.377 176.711 176.300 0.057 0.000 0.981 593 R CA -0.472 55.622 56.100 -0.010 0.000 0.905 593 R CB 1.938 32.277 30.300 0.065 0.000 1.099 593 R HN 0.787 nan 8.270 nan 0.000 0.459 594 G N 3.352 112.170 108.800 0.030 0.000 3.114 594 G HA2 0.195 4.155 3.960 -0.000 0.000 0.320 594 G HA3 0.195 4.155 3.960 -0.000 0.000 0.320 594 G C -1.668 173.245 174.900 0.023 0.000 1.453 594 G CA -1.105 44.016 45.100 0.035 0.000 1.084 594 G HN 0.422 nan 8.290 nan 0.000 0.516 595 P HA -0.053 nan 4.420 nan 0.000 0.222 595 P C 0.087 177.377 177.300 -0.016 0.000 1.147 595 P CA 1.011 64.111 63.100 -0.000 0.000 0.790 595 P CB 0.681 32.376 31.700 -0.008 0.000 0.780 596 D N -0.643 119.753 120.400 -0.007 0.000 2.538 596 D HA 0.284 4.924 4.640 -0.000 0.000 0.231 596 D C 1.109 177.409 176.300 -0.001 0.000 1.229 596 D CA 0.327 54.320 54.000 -0.011 0.000 0.828 596 D CB 1.020 41.813 40.800 -0.013 0.000 1.035 596 D HN 0.149 nan 8.370 nan 0.000 0.495 597 G N 1.991 110.794 108.800 0.006 0.000 2.725 597 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 597 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 597 G C 0.906 175.813 174.900 0.013 0.000 1.357 597 G CA -0.219 44.887 45.100 0.011 0.000 0.866 597 G HN 0.269 nan 8.290 nan 0.000 0.548 598 I N -1.677 118.901 120.570 0.013 0.000 3.001 598 I HA 0.260 4.430 4.170 -0.000 0.000 0.268 598 I C 2.052 178.176 176.117 0.012 0.000 1.267 598 I CA 1.798 63.106 61.300 0.014 0.000 1.472 598 I CB -0.450 37.558 38.000 0.013 0.000 1.089 598 I HN 0.726 nan 8.210 nan 0.000 0.468 599 G N 1.050 109.855 108.800 0.009 0.000 2.712 599 G HA2 0.294 4.254 3.960 -0.000 0.000 0.212 599 G HA3 0.294 4.254 3.960 -0.000 0.000 0.212 599 G C 0.797 175.701 174.900 0.007 0.000 1.142 599 G CA 0.402 45.506 45.100 0.007 0.000 0.789 599 G HN 0.568 nan 8.290 nan 0.000 0.535 600 G N -0.348 108.457 108.800 0.008 0.000 2.606 600 G HA2 0.540 4.500 3.960 -0.000 0.000 0.262 600 G HA3 0.540 4.500 3.960 -0.000 0.000 0.262 600 G C -0.798 174.112 174.900 0.016 0.000 1.394 600 G CA -0.498 44.607 45.100 0.008 0.000 1.044 600 G HN 0.188 nan 8.290 nan 0.000 0.553 601 E N -1.126 119.086 120.200 0.019 0.000 2.280 601 E HA 0.576 4.926 4.350 -0.000 0.000 0.264 601 E C -0.320 176.314 176.600 0.056 0.000 1.064 601 E CA -0.299 56.120 56.400 0.033 0.000 0.900 601 E CB 1.625 31.341 29.700 0.027 0.000 1.123 601 E HN 0.238 nan 8.360 nan 0.000 0.418 602 L N 1.741 123.011 121.223 0.078 0.000 2.334 602 L HA 0.489 4.829 4.340 -0.000 0.000 0.276 602 L C -0.834 176.159 176.870 0.204 0.000 1.014 602 L CA -0.997 53.911 54.840 0.113 0.000 0.815 602 L CB 0.873 42.982 42.059 0.084 0.000 1.268 602 L HN 0.412 nan 8.230 nan 0.000 0.428 603 F N 3.374 123.340 119.950 0.027 0.000 2.388 603 F HA 0.405 4.932 4.527 0.000 0.000 0.358 603 F C -0.865 174.972 175.800 0.062 0.000 1.122 603 F CA -1.443 56.581 58.000 0.039 0.000 1.056 603 F CB 1.052 40.056 39.000 0.007 0.000 1.155 603 F HN 0.188 nan 8.300 nan 0.000 0.461 604 F N 7.023 126.810 119.950 -0.271 0.000 2.350 604 F HA 0.359 4.886 4.527 -0.000 0.000 0.365 604 F C -0.228 175.156 175.800 -0.693 0.000 1.122 604 F CA -0.200 57.554 58.000 -0.409 0.000 1.139 604 F CB 0.371 39.231 39.000 -0.235 0.000 1.220 604 F HN 0.596 nan 8.300 nan 0.000 0.499 605 Q N 5.824 124.948 119.800 -1.128 0.000 2.307 605 Q HA 0.316 4.656 4.340 -0.000 0.000 0.262 605 Q C -0.143 175.442 176.000 -0.692 0.000 0.961 605 Q CA -0.515 54.710 55.803 -0.963 0.000 0.882 605 Q CB 1.506 29.665 28.738 -0.966 0.000 1.264 605 Q HN 0.788 nan 8.270 nan 0.000 0.446 606 K N 1.765 121.872 120.400 -0.489 0.000 2.350 606 K HA 0.143 4.463 4.320 -0.000 0.000 0.196 606 K C -0.287 175.982 176.600 -0.551 0.000 1.084 606 K CA 0.339 56.315 56.287 -0.518 0.000 0.967 606 K CB 0.617 32.773 32.500 -0.574 0.000 0.950 606 K HN 0.600 nan 8.250 nan 0.000 0.512 607 H N -0.757 118.274 119.070 -0.064 0.000 2.731 607 H HA 0.655 5.211 4.556 -0.000 0.000 0.368 607 H C -1.266 174.073 175.328 0.018 0.000 1.168 607 H CA -1.037 55.011 56.048 -0.001 0.000 1.181 607 H CB 2.171 31.962 29.762 0.049 0.000 1.743 607 H HN 0.100 nan 8.280 nan 0.000 0.547 608 A N 0.634 123.550 122.820 0.159 0.000 2.465 608 A HA 0.630 4.950 4.320 -0.000 0.000 0.292 608 A C 0.318 177.959 177.584 0.095 0.000 1.041 608 A CA -0.045 52.059 52.037 0.112 0.000 0.718 608 A CB 1.024 20.066 19.000 0.070 0.000 1.266 608 A HN 0.836 nan 8.150 nan 0.000 0.403 609 A N 2.180 125.051 122.820 0.085 0.000 1.903 609 A HA 0.277 4.597 4.320 -0.000 0.000 0.213 609 A C 1.089 178.702 177.584 0.048 0.000 1.185 609 A CA 0.815 52.889 52.037 0.062 0.000 0.628 609 A CB 0.076 19.108 19.000 0.054 0.000 0.830 609 A HN 0.702 nan 8.150 nan 0.000 0.446 610 R N -0.393 120.136 120.500 0.048 0.000 2.480 610 R HA 0.648 4.988 4.340 -0.000 0.000 0.306 610 R C -1.484 174.840 176.300 0.040 0.000 0.958 610 R CA -0.368 55.755 56.100 0.039 0.000 0.861 610 R CB 1.599 31.919 30.300 0.033 0.000 1.171 610 R HN 0.247 nan 8.270 nan 0.000 0.445 611 L N 1.989 123.232 121.223 0.034 0.000 2.334 611 L HA 0.457 4.797 4.340 -0.000 0.000 0.270 611 L C 0.760 177.647 176.870 0.029 0.000 1.018 611 L CA -0.574 54.286 54.840 0.033 0.000 0.811 611 L CB 1.580 43.656 42.059 0.028 0.000 1.271 611 L HN 0.472 nan 8.230 nan 0.000 0.443 612 K N 0.985 121.404 120.400 0.030 0.000 2.483 612 K HA 0.411 4.731 4.320 -0.000 0.000 0.206 612 K C -0.354 176.262 176.600 0.026 0.000 1.086 612 K CA 0.090 56.394 56.287 0.028 0.000 1.052 612 K CB 0.243 32.761 32.500 0.031 0.000 0.904 612 K HN 0.416 nan 8.250 nan 0.000 0.557 613 I N 3.001 123.587 120.570 0.026 0.000 2.313 613 I HA 0.269 4.439 4.170 -0.000 0.000 0.286 613 I C -2.190 173.936 176.117 0.016 0.000 1.091 613 I CA -2.309 59.006 61.300 0.024 0.000 1.216 613 I CB 1.230 39.248 38.000 0.030 0.000 1.434 613 I HN -0.141 nan 8.210 nan 0.000 0.487 614 P HA 0.059 nan 4.420 nan 0.000 0.257 614 P C 0.865 178.167 177.300 0.003 0.000 1.359 614 P CA 0.577 63.681 63.100 0.007 0.000 1.239 614 P CB 0.218 31.922 31.700 0.006 0.000 1.549 615 G N 2.165 110.966 108.800 0.001 0.000 3.724 615 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.212 615 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.212 615 G C 0.095 174.990 174.900 -0.008 0.000 0.928 615 G CA -0.447 44.650 45.100 -0.006 0.000 0.879 615 G HN 0.330 nan 8.290 nan 0.000 0.424 616 I N 2.523 123.092 120.570 -0.001 0.000 2.648 616 I HA 0.251 4.421 4.170 -0.000 0.000 0.284 616 I C 0.450 176.563 176.117 -0.007 0.000 1.153 616 I CA -0.163 61.135 61.300 -0.003 0.000 1.426 616 I CB 1.459 39.465 38.000 0.010 0.000 1.381 616 I HN -0.146 nan 8.210 nan 0.000 0.571 617 V N 6.953 126.857 119.914 -0.017 0.000 2.432 617 V HA 0.137 4.257 4.120 -0.000 0.000 0.275 617 V C 0.153 176.235 176.094 -0.020 0.000 1.043 617 V CA -0.530 61.758 62.300 -0.020 0.000 0.925 617 V CB 1.130 32.935 31.823 -0.030 0.000 0.985 617 V HN 0.680 nan 8.190 nan 0.000 0.466 618 Q N 4.590 124.385 119.800 -0.008 0.000 2.296 618 Q HA 0.502 4.842 4.340 -0.000 0.000 0.257 618 Q C -0.664 175.333 176.000 -0.005 0.000 0.942 618 Q CA -0.315 55.488 55.803 0.000 0.000 0.939 618 Q CB 1.548 30.295 28.738 0.015 0.000 1.198 618 Q HN 0.610 nan 8.270 nan 0.000 0.429 619 L N 1.254 122.469 121.223 -0.014 0.000 2.466 619 L HA 0.166 4.506 4.340 -0.000 0.000 0.257 619 L C 0.446 177.321 176.870 0.009 0.000 1.189 619 L CA -0.683 54.145 54.840 -0.020 0.000 0.813 619 L CB 0.328 42.350 42.059 -0.061 0.000 1.118 619 L HN 0.597 nan 8.230 nan 0.000 0.471 620 D N 1.554 121.960 120.400 0.009 0.000 2.450 620 D HA 0.023 4.663 4.640 -0.000 0.000 0.247 620 D C -1.761 174.565 176.300 0.043 0.000 1.162 620 D CA -1.260 52.754 54.000 0.023 0.000 0.879 620 D CB 1.208 42.020 40.800 0.020 0.000 1.163 620 D HN 0.155 nan 8.370 nan 0.000 0.472 621 P HA -0.095 nan 4.420 nan 0.000 0.221 621 P C 0.849 178.189 177.300 0.066 0.000 1.145 621 P CA 1.354 64.491 63.100 0.062 0.000 0.795 621 P CB 0.070 31.794 31.700 0.040 0.000 0.775 622 A N -0.812 122.040 122.820 0.053 0.000 2.178 622 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 622 A C 1.943 179.574 177.584 0.079 0.000 1.157 622 A CA 1.073 53.144 52.037 0.056 0.000 0.689 622 A CB -1.466 17.560 19.000 0.044 0.000 0.787 622 A HN 0.192 nan 8.150 nan 0.000 0.465 623 L N -1.421 119.857 121.223 0.091 0.000 2.478 623 L HA 0.064 4.404 4.340 -0.000 0.000 0.223 623 L C 0.181 177.160 176.870 0.182 0.000 1.140 623 L CA 0.515 55.429 54.840 0.122 0.000 0.842 623 L CB 0.095 42.206 42.059 0.085 0.000 0.953 623 L HN 0.200 nan 8.230 nan 0.000 0.452 624 D N -1.062 119.446 120.400 0.180 0.000 3.036 624 D HA 0.192 4.832 4.640 -0.000 0.000 0.244 624 D C -2.569 173.846 176.300 0.192 0.000 1.337 624 D CA -1.371 52.771 54.000 0.237 0.000 0.829 624 D CB 0.985 41.999 40.800 0.356 0.000 1.478 624 D HN -0.210 nan 8.370 nan 0.000 0.570 625 P HA 0.256 nan 4.420 nan 0.000 0.265 625 P C 0.985 178.233 177.300 -0.086 0.000 1.187 625 P CA 0.841 63.957 63.100 0.026 0.000 0.766 625 P CB 0.730 32.443 31.700 0.021 0.000 0.820 626 G N 0.473 109.169 108.800 -0.173 0.000 2.143 626 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.249 626 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.249 626 G C 0.048 174.568 174.900 -0.634 0.000 0.981 626 G CA -0.268 44.612 45.100 -0.366 0.000 0.665 626 G HN 0.708 nan 8.290 nan 0.000 0.528 627 H N -0.593 118.382 119.070 -0.157 0.000 2.928 627 H HA 0.462 5.018 4.556 -0.000 0.000 0.371 627 H C -2.432 172.754 175.328 -0.236 0.000 1.186 627 H CA -1.518 54.336 56.048 -0.324 0.000 1.134 627 H CB 1.626 30.925 29.762 -0.772 0.000 1.824 627 H HN 0.082 nan 8.280 nan 0.000 0.554 628 P HA 0.135 nan 4.420 nan 0.000 0.274 628 P C -2.529 174.844 177.300 0.123 0.000 1.260 628 P CA -1.263 61.866 63.100 0.047 0.000 0.793 628 P CB -0.310 31.450 31.700 0.099 0.000 1.048 629 P HA 0.048 nan 4.420 nan 0.000 0.266 629 P C -0.158 177.261 177.300 0.198 0.000 1.195 629 P CA 0.512 63.699 63.100 0.144 0.000 0.768 629 P CB 0.248 31.994 31.700 0.076 0.000 0.838 630 L N 2.520 123.843 121.223 0.167 0.000 2.475 630 L HA 0.249 4.589 4.340 -0.000 0.000 0.250 630 L C 0.545 177.391 176.870 -0.041 0.000 1.224 630 L CA -0.202 54.655 54.840 0.027 0.000 0.821 630 L CB -0.015 42.009 42.059 -0.058 0.000 1.141 630 L HN 0.190 nan 8.230 nan 0.000 0.494 631 L N 0.808 121.970 121.223 -0.103 0.000 2.342 631 L HA 0.550 4.890 4.340 -0.000 0.000 0.271 631 L C -0.590 176.217 176.870 -0.104 0.000 1.008 631 L CA -0.522 54.271 54.840 -0.079 0.000 0.818 631 L CB 1.785 43.808 42.059 -0.060 0.000 1.296 631 L HN 0.531 nan 8.230 nan 0.000 0.427 632 Q N 2.644 122.401 119.800 -0.073 0.000 2.271 632 Q HA 0.529 4.869 4.340 -0.000 0.000 0.268 632 Q C -1.786 174.185 176.000 -0.049 0.000 1.021 632 Q CA -0.492 55.265 55.803 -0.077 0.000 0.802 632 Q CB 2.657 31.340 28.738 -0.092 0.000 1.282 632 Q HN 0.609 nan 8.270 nan 0.000 0.431 633 I N 4.301 124.841 120.570 -0.049 0.000 2.330 633 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 633 I C 0.498 176.573 176.117 -0.071 0.000 1.001 633 I CA -0.346 60.918 61.300 -0.061 0.000 1.193 633 I CB 1.162 39.105 38.000 -0.095 0.000 1.345 633 I HN 0.626 nan 8.210 nan 0.000 0.461 634 R N 3.513 123.977 120.500 -0.061 0.000 2.535 634 R HA 0.219 4.559 4.340 -0.000 0.000 0.323 634 R C -0.137 176.129 176.300 -0.056 0.000 0.979 634 R CA -0.098 55.968 56.100 -0.056 0.000 1.120 634 R CB 0.689 30.962 30.300 -0.044 0.000 1.306 634 R HN 0.689 nan 8.270 nan 0.000 0.540 635 S N -1.714 113.949 115.700 -0.061 0.000 2.607 635 S HA 0.574 5.044 4.470 -0.000 0.000 0.273 635 S C 0.598 175.160 174.600 -0.064 0.000 1.148 635 S CA -0.464 57.703 58.200 -0.056 0.000 0.833 635 S CB 1.848 65.023 63.200 -0.042 0.000 1.130 635 S HN -0.017 nan 8.310 nan 0.000 0.470 636 A N 0.753 123.538 122.820 -0.058 0.000 1.933 636 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 636 A C 1.962 179.525 177.584 -0.035 0.000 1.175 636 A CA 1.837 53.842 52.037 -0.054 0.000 0.628 636 A CB -1.185 17.781 19.000 -0.057 0.000 0.814 636 A HN 0.999 nan 8.150 nan 0.000 0.444 637 E N 0.021 120.203 120.200 -0.030 0.000 2.058 637 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 637 E C 2.093 178.686 176.600 -0.012 0.000 0.997 637 E CA 1.278 57.668 56.400 -0.016 0.000 0.801 637 E CB -0.284 29.406 29.700 -0.016 0.000 0.746 637 E HN 0.525 nan 8.360 nan 0.000 0.450 638 A N 0.863 123.669 122.820 -0.023 0.000 1.898 638 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 638 A C 2.127 179.697 177.584 -0.022 0.000 1.181 638 A CA 1.154 53.180 52.037 -0.018 0.000 0.620 638 A CB -0.627 18.356 19.000 -0.028 0.000 0.819 638 A HN 0.379 nan 8.150 nan 0.000 0.442 639 L N 0.027 121.210 121.223 -0.066 0.000 1.994 639 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 639 L C 2.427 179.286 176.870 -0.020 0.000 1.071 639 L CA 2.029 56.794 54.840 -0.125 0.000 0.745 639 L CB -0.520 41.440 42.059 -0.166 0.000 0.892 639 L HN 0.168 nan 8.230 nan 0.000 0.431 640 V N -0.114 119.809 119.914 0.014 0.000 2.407 640 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 640 V C 2.595 178.716 176.094 0.045 0.000 1.055 640 V CA 1.619 63.948 62.300 0.049 0.000 1.049 640 V CB -1.609 30.243 31.823 0.049 0.000 0.662 640 V HN 0.636 nan 8.190 nan 0.000 0.455 641 G N -0.205 108.616 108.800 0.035 0.000 2.422 641 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 641 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 641 G C 1.764 176.699 174.900 0.057 0.000 1.146 641 G CA 1.054 46.178 45.100 0.040 0.000 0.769 641 G HN 0.603 nan 8.290 nan 0.000 0.547 642 A N 0.168 123.040 122.820 0.086 0.000 1.902 642 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 642 A C 2.601 180.240 177.584 0.092 0.000 1.181 642 A CA 1.837 53.953 52.037 0.130 0.000 0.623 642 A CB -0.623 18.563 19.000 0.310 0.000 0.818 642 A HN 0.264 nan 8.150 nan 0.000 0.443 643 V N 0.278 120.242 119.914 0.082 0.000 2.343 643 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 643 V C 2.753 178.869 176.094 0.036 0.000 1.051 643 V CA 2.312 64.624 62.300 0.021 0.000 1.036 643 V CB -0.813 30.999 31.823 -0.018 0.000 0.654 643 V HN 0.767 nan 8.190 nan 0.000 0.451 644 Q N 0.077 119.906 119.800 0.049 0.000 2.181 644 Q HA -0.182 4.158 4.340 -0.000 0.000 0.205 644 Q C 1.672 177.700 176.000 0.047 0.000 0.980 644 Q CA 1.824 57.658 55.803 0.051 0.000 0.862 644 Q CB -0.291 28.476 28.738 0.049 0.000 0.905 644 Q HN 0.471 nan 8.270 nan 0.000 0.429 645 M N -1.025 118.601 119.600 0.043 0.000 2.571 645 M HA 0.322 4.802 4.480 -0.000 0.000 0.235 645 M C 0.802 177.122 176.300 0.033 0.000 1.216 645 M CA 0.768 56.093 55.300 0.041 0.000 0.979 645 M CB -0.062 32.565 32.600 0.045 0.000 1.616 645 M HN 0.467 nan 8.290 nan 0.000 0.469 646 G N -0.123 108.690 108.800 0.022 0.000 2.195 646 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.224 646 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.224 646 G C 0.252 175.136 174.900 -0.027 0.000 0.990 646 G CA 0.072 45.178 45.100 0.010 0.000 0.639 646 G HN 0.440 nan 8.290 nan 0.000 0.514 647 S N -0.037 115.625 115.700 -0.064 0.000 2.549 647 S HA 0.538 5.008 4.470 -0.000 0.000 0.283 647 S C 1.488 175.959 174.600 -0.214 0.000 1.320 647 S CA 0.384 58.463 58.200 -0.202 0.000 1.058 647 S CB 1.097 64.122 63.200 -0.292 0.000 0.882 647 S HN 0.342 nan 8.310 nan 0.000 0.498 648 I N 1.200 121.624 120.570 -0.243 0.000 3.812 648 I HA 0.200 4.370 4.170 -0.000 0.000 0.292 648 I C 0.559 176.600 176.117 -0.126 0.000 1.206 648 I CA 0.337 61.572 61.300 -0.109 0.000 1.370 648 I CB 0.352 38.336 38.000 -0.026 0.000 1.328 648 I HN 0.492 nan 8.210 nan 0.000 0.453 649 E N 0.802 120.856 120.200 -0.243 0.000 2.227 649 E HA 0.527 4.877 4.350 -0.000 0.000 0.268 649 E C -1.562 174.804 176.600 -0.390 0.000 0.907 649 E CA -0.654 55.681 56.400 -0.109 0.000 0.786 649 E CB 2.448 32.258 29.700 0.182 0.000 1.191 649 E HN -0.105 nan 8.360 nan 0.000 0.411 650 F N 1.251 121.335 119.950 0.224 0.000 2.518 650 F HA 0.339 4.866 4.527 0.000 0.000 0.323 650 F C 0.079 175.984 175.800 0.176 0.000 1.129 650 F CA -0.613 57.506 58.000 0.199 0.000 0.920 650 F CB 1.380 40.457 39.000 0.127 0.000 1.160 650 F HN 0.293 nan 8.300 nan 0.000 0.440 651 H N 1.213 120.421 119.070 0.230 0.000 2.529 651 H HA 0.491 5.046 4.556 -0.000 0.000 0.348 651 H C -0.478 174.995 175.328 0.242 0.000 1.079 651 H CA -0.797 55.393 56.048 0.236 0.000 1.198 651 H CB 2.319 32.246 29.762 0.275 0.000 1.521 651 H HN 0.628 nan 8.280 nan 0.000 0.514 652 T N -0.555 114.197 114.554 0.329 0.000 2.940 652 T HA 0.266 4.616 4.350 -0.000 0.000 0.288 652 T C -0.048 174.915 174.700 0.438 0.000 1.033 652 T CA -0.929 61.373 62.100 0.336 0.000 1.033 652 T CB 1.479 70.482 68.868 0.226 0.000 1.079 652 T HN 0.310 nan 8.240 nan 0.000 0.496 653 W N 1.005 122.395 121.300 0.149 0.000 2.093 653 W HA 0.362 5.021 4.660 -0.000 0.000 0.352 653 W C 0.931 177.591 176.519 0.235 0.000 1.294 653 W CA -0.838 56.623 57.345 0.193 0.000 1.290 653 W CB -0.165 29.412 29.460 0.196 0.000 1.149 653 W HN 0.606 nan 8.180 nan 0.000 0.606 654 N N 1.314 120.350 118.700 0.561 0.000 2.389 654 N HA 0.362 5.101 4.740 -0.000 0.000 0.237 654 N C -0.676 175.058 175.510 0.373 0.000 1.148 654 N CA 0.093 53.393 53.050 0.416 0.000 0.854 654 N CB -0.021 38.696 38.487 0.384 0.000 1.115 654 N HN 0.343 nan 8.380 nan 0.000 0.492 655 A N -1.035 122.074 122.820 0.482 0.000 2.606 655 A HA 0.758 5.078 4.320 -0.000 0.000 0.293 655 A C -0.526 177.220 177.584 0.271 0.000 1.082 655 A CA -0.527 51.724 52.037 0.358 0.000 0.685 655 A CB 1.175 20.531 19.000 0.594 0.000 1.284 655 A HN 0.052 nan 8.150 nan 0.000 0.408 656 S N 0.013 115.807 115.700 0.157 0.000 2.664 656 S HA 0.489 4.959 4.470 -0.000 0.000 0.304 656 S C 1.117 175.747 174.600 0.050 0.000 1.099 656 S CA -0.710 57.540 58.200 0.083 0.000 1.003 656 S CB 1.278 64.515 63.200 0.061 0.000 1.092 656 S HN 0.606 nan 8.310 nan 0.000 0.525 657 L N 1.278 122.500 121.223 -0.001 0.000 2.349 657 L HA -0.176 4.164 4.340 -0.000 0.000 0.220 657 L C 2.485 179.361 176.870 0.010 0.000 1.130 657 L CA 1.024 55.854 54.840 -0.016 0.000 0.791 657 L CB -0.688 41.346 42.059 -0.041 0.000 0.918 657 L HN 0.878 nan 8.230 nan 0.000 0.444 658 A N -0.319 122.512 122.820 0.019 0.000 1.978 658 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 658 A C 1.049 178.651 177.584 0.030 0.000 1.170 658 A CA 1.525 53.573 52.037 0.018 0.000 0.636 658 A CB -0.168 18.840 19.000 0.014 0.000 0.810 658 A HN 0.507 nan 8.150 nan 0.000 0.448 659 N N -1.119 117.611 118.700 0.051 0.000 2.976 659 N HA 0.169 4.909 4.740 -0.000 0.000 0.249 659 N C -0.469 175.126 175.510 0.142 0.000 1.258 659 N CA -0.276 52.819 53.050 0.075 0.000 0.864 659 N CB 0.426 38.939 38.487 0.043 0.000 1.551 659 N HN 0.076 nan 8.380 nan 0.000 0.607 660 L N 1.375 122.720 121.223 0.203 0.000 2.591 660 L HA 0.195 4.535 4.340 -0.000 0.000 0.228 660 L C 0.977 178.187 176.870 0.567 0.000 1.133 660 L CA 0.427 55.501 54.840 0.390 0.000 0.880 660 L CB 0.180 42.439 42.059 0.334 0.000 1.033 660 L HN 0.325 nan 8.230 nan 0.000 0.450 661 E N 0.631 121.054 120.200 0.371 0.000 2.474 661 E HA 0.170 4.520 4.350 -0.000 0.000 0.195 661 E C 0.065 176.775 176.600 0.182 0.000 1.039 661 E CA 0.222 56.869 56.400 0.411 0.000 0.881 661 E CB 0.458 30.304 29.700 0.243 0.000 0.970 661 E HN 0.341 nan 8.360 nan 0.000 0.486 662 R N 1.333 121.822 120.500 -0.017 0.000 2.518 662 R HA 0.257 4.597 4.340 -0.000 0.000 0.296 662 R C -2.661 173.390 176.300 -0.416 0.000 1.080 662 R CA -1.723 54.206 56.100 -0.286 0.000 0.922 662 R CB 2.231 32.450 30.300 -0.134 0.000 1.184 662 R HN -0.088 nan 8.270 nan 0.000 0.445 663 P HA -0.006 nan 4.420 nan 0.000 0.269 663 P C -0.507 176.655 177.300 -0.230 0.000 1.209 663 P CA 0.008 62.701 63.100 -0.679 0.000 0.776 663 P CB 0.824 31.912 31.700 -1.019 0.000 0.876 664 D N 1.694 122.047 120.400 -0.077 0.000 2.424 664 D HA 0.142 4.782 4.640 -0.000 0.000 0.220 664 D C 0.613 176.923 176.300 0.016 0.000 1.150 664 D CA -0.338 53.653 54.000 -0.015 0.000 0.831 664 D CB 0.049 40.859 40.800 0.018 0.000 0.981 664 D HN 0.531 nan 8.370 nan 0.000 0.500 665 R N -1.598 118.926 120.500 0.040 0.000 3.012 665 R HA 0.481 4.821 4.340 -0.000 0.000 0.287 665 R C -1.753 174.649 176.300 0.170 0.000 0.990 665 R CA -1.185 54.948 56.100 0.055 0.000 0.839 665 R CB 0.120 30.453 30.300 0.055 0.000 1.317 665 R HN -0.012 nan 8.270 nan 0.000 0.518 666 F N -0.631 119.362 119.950 0.072 0.000 2.603 666 F HA 0.880 5.407 4.527 -0.000 0.000 0.317 666 F C -1.466 174.389 175.800 0.091 0.000 1.066 666 F CA -1.322 56.735 58.000 0.095 0.000 0.941 666 F CB 1.845 40.910 39.000 0.108 0.000 1.291 666 F HN 0.252 nan 8.300 nan 0.000 0.472 667 V N 2.892 122.981 119.914 0.291 0.000 2.680 667 V HA 0.504 4.624 4.120 -0.000 0.000 0.309 667 V C -0.587 175.625 176.094 0.197 0.000 1.052 667 V CA -0.849 61.527 62.300 0.126 0.000 0.908 667 V CB 1.910 33.765 31.823 0.053 0.000 1.001 667 V HN 0.768 nan 8.190 nan 0.000 0.431 668 L N 3.658 124.956 121.223 0.124 0.000 2.319 668 L HA 0.553 4.893 4.340 -0.000 0.000 0.281 668 L C -0.821 176.090 176.870 0.067 0.000 1.005 668 L CA -0.336 54.571 54.840 0.110 0.000 0.828 668 L CB 1.691 43.822 42.059 0.121 0.000 1.227 668 L HN 0.583 nan 8.230 nan 0.000 0.415 669 D N 4.996 125.407 120.400 0.018 0.000 2.392 669 D HA 0.306 4.946 4.640 -0.000 0.000 0.228 669 D C -0.582 175.758 176.300 0.067 0.000 1.074 669 D CA -0.307 53.745 54.000 0.085 0.000 0.838 669 D CB 1.326 42.134 40.800 0.014 0.000 1.067 669 D HN 0.335 nan 8.370 nan 0.000 0.511 670 L N 3.914 125.226 121.223 0.149 0.000 2.283 670 L HA 0.278 4.618 4.340 -0.000 0.000 0.287 670 L C 0.092 177.050 176.870 0.146 0.000 1.073 670 L CA -0.337 54.576 54.840 0.122 0.000 0.822 670 L CB 0.766 42.907 42.059 0.137 0.000 1.186 670 L HN 0.185 nan 8.230 nan 0.000 0.436 671 D N 6.073 126.566 120.400 0.156 0.000 2.392 671 D HA 0.333 4.973 4.640 -0.000 0.000 0.228 671 D C -2.324 174.083 176.300 0.178 0.000 1.074 671 D CA -1.023 53.093 54.000 0.193 0.000 0.838 671 D CB 2.144 43.106 40.800 0.269 0.000 1.067 671 D HN 0.235 nan 8.370 nan 0.000 0.511 672 P HA 0.150 nan 4.420 nan 0.000 0.283 672 P C -0.351 177.000 177.300 0.086 0.000 1.278 672 P CA -0.632 62.524 63.100 0.093 0.000 0.834 672 P CB 1.714 33.458 31.700 0.074 0.000 1.150 673 D N 1.523 121.958 120.400 0.059 0.000 2.390 673 D HA 0.042 4.682 4.640 -0.000 0.000 0.249 673 D C -1.065 175.265 176.300 0.050 0.000 1.144 673 D CA -1.918 52.110 54.000 0.047 0.000 0.880 673 D CB 0.728 41.544 40.800 0.027 0.000 1.182 673 D HN 0.174 nan 8.370 nan 0.000 0.451 674 P HA -0.156 nan 4.420 nan 0.000 0.220 674 P C 0.587 177.912 177.300 0.042 0.000 1.144 674 P CA 0.918 64.046 63.100 0.047 0.000 0.800 674 P CB 0.226 31.947 31.700 0.035 0.000 0.772 675 A N -1.416 121.424 122.820 0.033 0.000 2.308 675 A HA 0.188 4.507 4.320 -0.000 0.000 0.217 675 A C 0.864 178.466 177.584 0.030 0.000 1.216 675 A CA -0.245 51.808 52.037 0.028 0.000 0.864 675 A CB -0.613 18.397 19.000 0.017 0.000 0.902 675 A HN 0.149 nan 8.150 nan 0.000 0.499 676 L N 1.468 122.712 121.223 0.036 0.000 2.367 676 L HA 0.399 4.739 4.340 -0.000 0.000 0.275 676 L C -2.422 174.479 176.870 0.051 0.000 1.129 676 L CA -1.900 52.956 54.840 0.026 0.000 0.839 676 L CB 0.317 42.382 42.059 0.011 0.000 1.133 676 L HN -0.017 nan 8.230 nan 0.000 0.453 677 P HA -0.102 nan 4.420 nan 0.000 0.265 677 P C 0.335 177.693 177.300 0.097 0.000 1.193 677 P CA 0.115 63.256 63.100 0.068 0.000 0.765 677 P CB 0.281 31.999 31.700 0.030 0.000 0.823 678 W N 4.906 126.195 121.300 -0.019 0.000 2.325 678 W HA -0.228 4.432 4.660 0.000 0.000 0.299 678 W C 1.430 177.940 176.519 -0.015 0.000 1.215 678 W CA 1.347 58.682 57.345 -0.017 0.000 1.244 678 W CB -0.083 29.363 29.460 -0.022 0.000 1.140 678 W HN 0.400 nan 8.180 nan 0.000 0.523 679 K N 0.507 120.850 120.400 -0.095 0.000 2.211 679 K HA -0.211 4.109 4.320 -0.000 0.000 0.204 679 K C 2.109 178.557 176.600 -0.254 0.000 1.047 679 K CA 1.098 57.268 56.287 -0.195 0.000 0.935 679 K CB -0.125 32.342 32.500 -0.054 0.000 0.728 679 K HN -0.047 nan 8.250 nan 0.000 0.452 680 R N 0.207 120.581 120.500 -0.209 0.000 2.081 680 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 680 R C 2.171 178.299 176.300 -0.286 0.000 1.131 680 R CA 1.356 57.332 56.100 -0.206 0.000 0.960 680 R CB -0.595 29.617 30.300 -0.148 0.000 0.856 680 R HN 0.310 nan 8.270 nan 0.000 0.436 681 M N 0.841 120.197 119.600 -0.406 0.000 2.132 681 M HA -0.064 4.416 4.480 -0.000 0.000 0.263 681 M C 1.969 177.989 176.300 -0.467 0.000 1.065 681 M CA 1.519 56.543 55.300 -0.460 0.000 1.122 681 M CB -0.373 31.803 32.600 -0.706 0.000 1.365 681 M HN 0.025 nan 8.290 nan 0.000 0.411 682 L N -0.451 120.403 121.223 -0.616 0.000 2.012 682 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 682 L C 2.294 179.049 176.870 -0.191 0.000 1.073 682 L CA 1.763 56.372 54.840 -0.385 0.000 0.748 682 L CB -1.071 40.778 42.059 -0.350 0.000 0.891 682 L HN 0.387 nan 8.230 nan 0.000 0.431 683 E N 0.218 120.310 120.200 -0.180 0.000 2.106 683 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 683 E C 2.304 178.869 176.600 -0.059 0.000 0.984 683 E CA 1.097 57.437 56.400 -0.101 0.000 0.806 683 E CB -0.173 29.462 29.700 -0.108 0.000 0.750 683 E HN 0.500 nan 8.360 nan 0.000 0.458 684 A N 0.963 123.719 122.820 -0.105 0.000 1.930 684 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 684 A C 2.353 180.049 177.584 0.187 0.000 1.175 684 A CA 1.723 53.763 52.037 0.004 0.000 0.627 684 A CB -0.735 18.149 19.000 -0.193 0.000 0.815 684 A HN 0.161 nan 8.150 nan 0.000 0.443 685 T N -0.084 114.501 114.554 0.051 0.000 2.777 685 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 685 T C 2.076 176.813 174.700 0.062 0.000 1.040 685 T CA 1.395 63.533 62.100 0.064 0.000 1.141 685 T CB -0.207 68.668 68.868 0.013 0.000 0.868 685 T HN 0.444 nan 8.240 nan 0.000 0.444 686 Q N 0.788 120.610 119.800 0.037 0.000 2.084 686 Q HA 0.033 4.373 4.340 -0.000 0.000 0.202 686 Q C 2.503 178.536 176.000 0.055 0.000 0.978 686 Q CA 1.096 56.920 55.803 0.036 0.000 0.844 686 Q CB -0.603 28.147 28.738 0.019 0.000 0.898 686 Q HN 0.496 nan 8.270 nan 0.000 0.426 687 L N 0.351 121.631 121.223 0.094 0.000 2.083 687 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 687 L C 2.497 179.414 176.870 0.078 0.000 1.083 687 L CA 0.992 55.903 54.840 0.118 0.000 0.752 687 L CB -0.410 41.786 42.059 0.228 0.000 0.899 687 L HN 0.086 nan 8.230 nan 0.000 0.433 688 S N 0.078 115.830 115.700 0.085 0.000 2.368 688 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 688 S C 1.982 176.578 174.600 -0.007 0.000 1.030 688 S CA 1.200 59.392 58.200 -0.013 0.000 0.999 688 S CB -0.322 62.883 63.200 0.008 0.000 0.844 688 S HN 0.283 nan 8.310 nan 0.000 0.459 689 L N 1.038 122.269 121.223 0.013 0.000 2.083 689 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 689 L C 2.663 179.529 176.870 -0.006 0.000 1.083 689 L CA 1.145 55.983 54.840 -0.003 0.000 0.752 689 L CB -1.077 40.984 42.059 0.002 0.000 0.899 689 L HN 0.303 nan 8.230 nan 0.000 0.433 690 T N 0.183 114.742 114.554 0.008 0.000 2.788 690 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 690 T C 1.793 176.495 174.700 0.004 0.000 1.044 690 T CA 1.412 63.517 62.100 0.009 0.000 1.139 690 T CB -0.223 68.658 68.868 0.021 0.000 0.867 690 T HN 0.144 nan 8.240 nan 0.000 0.454 691 L N 0.983 122.206 121.223 0.000 0.000 2.056 691 L HA 0.086 4.426 4.340 -0.000 0.000 0.207 691 L C 2.108 178.969 176.870 -0.016 0.000 1.078 691 L CA 1.556 56.393 54.840 -0.005 0.000 0.749 691 L CB -0.766 41.284 42.059 -0.015 0.000 0.901 691 L HN 0.239 nan 8.230 nan 0.000 0.433 692 L N -0.472 120.743 121.223 -0.013 0.000 2.083 692 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 692 L C 2.237 179.104 176.870 -0.006 0.000 1.083 692 L CA 1.284 56.125 54.840 0.001 0.000 0.752 692 L CB -0.896 41.157 42.059 -0.009 0.000 0.899 692 L HN 0.314 nan 8.230 nan 0.000 0.433 693 D N 0.026 120.417 120.400 -0.016 0.000 2.117 693 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 693 D C 2.073 178.368 176.300 -0.008 0.000 0.987 693 D CA 1.106 55.096 54.000 -0.017 0.000 0.829 693 D CB -0.066 40.724 40.800 -0.016 0.000 0.961 693 D HN 0.409 nan 8.370 nan 0.000 0.460 694 E N 0.203 120.399 120.200 -0.005 0.000 2.110 694 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 694 E C 2.210 178.806 176.600 -0.006 0.000 0.988 694 E CA 0.456 56.853 56.400 -0.005 0.000 0.804 694 E CB -0.026 29.672 29.700 -0.003 0.000 0.745 694 E HN 0.268 nan 8.360 nan 0.000 0.458 695 L N -0.735 120.487 121.223 -0.001 0.000 2.395 695 L HA 0.052 4.392 4.340 -0.000 0.000 0.218 695 L C 1.348 178.235 176.870 0.028 0.000 1.130 695 L CA 0.532 55.385 54.840 0.021 0.000 0.826 695 L CB -0.117 41.979 42.059 0.062 0.000 0.941 695 L HN 0.317 nan 8.230 nan 0.000 0.451 696 G N 0.779 109.586 108.800 0.013 0.000 2.165 696 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.226 696 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.226 696 G C -0.209 174.692 174.900 0.002 0.000 1.035 696 G CA -0.333 44.768 45.100 0.002 0.000 0.744 696 G HN 0.189 nan 8.290 nan 0.000 0.501 697 L N -0.305 120.923 121.223 0.009 0.000 2.341 697 L HA 0.663 5.003 4.340 -0.000 0.000 0.278 697 L C 0.625 177.453 176.870 -0.070 0.000 1.005 697 L CA -1.357 53.483 54.840 -0.001 0.000 0.818 697 L CB 1.740 43.849 42.059 0.084 0.000 1.259 697 L HN 0.158 nan 8.230 nan 0.000 0.418 698 R N 2.749 123.179 120.500 -0.118 0.000 2.340 698 R HA 0.663 5.003 4.340 -0.000 0.000 0.300 698 R C -0.768 175.323 176.300 -0.348 0.000 1.069 698 R CA 0.055 56.010 56.100 -0.243 0.000 0.984 698 R CB 1.106 31.270 30.300 -0.227 0.000 1.003 698 R HN 0.689 nan 8.270 nan 0.000 0.459 699 A N 4.147 126.676 122.820 -0.484 0.000 2.380 699 A HA 0.732 5.052 4.320 -0.000 0.000 0.315 699 A C -1.483 175.648 177.584 -0.755 0.000 1.101 699 A CA -0.645 51.127 52.037 -0.443 0.000 0.771 699 A CB 0.890 19.751 19.000 -0.231 0.000 1.287 699 A HN 0.623 nan 8.150 nan 0.000 0.436 700 F N 1.032 120.801 119.950 -0.302 0.000 2.477 700 F HA 0.501 5.028 4.527 -0.000 0.000 0.335 700 F C -0.053 175.669 175.800 -0.130 0.000 1.130 700 F CA -0.298 57.429 58.000 -0.455 0.000 0.948 700 F CB 1.762 40.033 39.000 -1.213 0.000 1.154 700 F HN 0.390 nan 8.300 nan 0.000 0.439 701 L N 4.676 126.105 121.223 0.344 0.000 2.343 701 L HA 0.617 4.957 4.340 -0.000 0.000 0.275 701 L C -0.552 176.668 176.870 0.584 0.000 1.056 701 L CA -0.595 54.492 54.840 0.412 0.000 0.804 701 L CB 1.713 43.922 42.059 0.250 0.000 1.203 701 L HN 0.686 nan 8.230 nan 0.000 0.440 702 K N 0.168 120.802 120.400 0.391 0.000 2.568 702 K HA 0.464 4.784 4.320 -0.000 0.000 0.273 702 K C -0.976 175.687 176.600 0.104 0.000 0.951 702 K CA -0.861 55.526 56.287 0.168 0.000 0.854 702 K CB 1.518 34.047 32.500 0.048 0.000 1.424 702 K HN 0.505 nan 8.250 nan 0.000 0.427 703 T N -1.011 113.578 114.554 0.060 0.000 2.899 703 T HA 0.084 4.434 4.350 -0.000 0.000 0.295 703 T C 1.172 175.803 174.700 -0.114 0.000 1.033 703 T CA -0.022 62.114 62.100 0.060 0.000 1.084 703 T CB 1.183 70.149 68.868 0.163 0.000 0.979 703 T HN 0.727 nan 8.240 nan 0.000 0.532 704 S N 0.337 115.891 115.700 -0.243 0.000 2.501 704 S HA 0.323 4.793 4.470 -0.000 0.000 0.220 704 S C 1.964 176.491 174.600 -0.121 0.000 0.997 704 S CA 0.347 58.295 58.200 -0.420 0.000 0.919 704 S CB -0.770 62.091 63.200 -0.565 0.000 0.778 704 S HN 2.008 nan 8.310 nan 0.000 0.523 705 G N 0.051 108.819 108.800 -0.052 0.000 2.175 705 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.244 705 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.244 705 G C 0.634 175.527 174.900 -0.010 0.000 0.982 705 G CA 0.170 45.264 45.100 -0.010 0.000 0.641 705 G HN 1.029 nan 8.290 nan 0.000 0.527 706 G N -0.304 108.491 108.800 -0.008 0.000 2.583 706 G HA2 0.518 4.478 3.960 -0.000 0.000 0.214 706 G HA3 0.518 4.478 3.960 -0.000 0.000 0.214 706 G C 0.936 175.849 174.900 0.022 0.000 2.072 706 G CA 0.809 45.918 45.100 0.015 0.000 0.745 706 G HN 0.439 nan 8.290 nan 0.000 0.762 707 K N -0.504 119.938 120.400 0.069 0.000 2.481 707 K HA 0.360 4.680 4.320 -0.000 0.000 0.210 707 K C 0.670 177.409 176.600 0.230 0.000 1.161 707 K CA 0.253 56.615 56.287 0.125 0.000 1.023 707 K CB 1.858 34.425 32.500 0.112 0.000 0.971 707 K HN 0.407 nan 8.250 nan 0.000 0.577 708 G N 0.305 109.212 108.800 0.178 0.000 3.086 708 G HA2 0.593 4.553 3.960 -0.000 0.000 0.282 708 G HA3 0.593 4.553 3.960 -0.000 0.000 0.282 708 G C -1.177 173.802 174.900 0.132 0.000 1.343 708 G CA -0.600 44.616 45.100 0.194 0.000 0.895 708 G HN -0.184 nan 8.290 nan 0.000 0.557 709 M N 0.370 120.044 119.600 0.123 0.000 2.528 709 M HA 0.438 4.918 4.480 -0.000 0.000 0.321 709 M C -1.088 175.335 176.300 0.204 0.000 1.153 709 M CA -0.524 54.842 55.300 0.110 0.000 0.951 709 M CB 1.671 34.349 32.600 0.130 0.000 1.705 709 M HN 0.594 nan 8.290 nan 0.000 0.451 710 H N 1.667 120.827 119.070 0.151 0.000 2.469 710 H HA 0.637 5.193 4.556 -0.000 0.000 0.342 710 H C -1.014 174.404 175.328 0.150 0.000 1.115 710 H CA -0.759 55.375 56.048 0.143 0.000 1.204 710 H CB 2.228 32.085 29.762 0.158 0.000 1.492 710 H HN 0.445 nan 8.280 nan 0.000 0.499 711 L N 4.390 125.741 121.223 0.214 0.000 2.325 711 L HA 0.279 4.619 4.340 -0.000 0.000 0.281 711 L C -1.195 175.679 176.870 0.008 0.000 1.004 711 L CA -0.837 54.062 54.840 0.099 0.000 0.823 711 L CB 1.238 43.326 42.059 0.047 0.000 1.236 711 L HN 0.315 nan 8.230 nan 0.000 0.415 712 L N 4.834 126.038 121.223 -0.032 0.000 2.313 712 L HA 0.500 4.840 4.340 -0.000 0.000 0.283 712 L C -0.374 176.385 176.870 -0.185 0.000 1.013 712 L CA -0.280 54.498 54.840 -0.102 0.000 0.816 712 L CB 1.927 43.945 42.059 -0.069 0.000 1.236 712 L HN 0.180 nan 8.230 nan 0.000 0.419 713 V N 5.627 125.275 119.914 -0.442 0.000 2.326 713 V HA 0.410 4.530 4.120 -0.000 0.000 0.281 713 V C -2.197 173.674 176.094 -0.372 0.000 1.015 713 V CA -1.753 60.240 62.300 -0.510 0.000 0.823 713 V CB 1.470 32.689 31.823 -1.007 0.000 1.009 713 V HN 0.577 nan 8.190 nan 0.000 0.436 714 P HA 0.322 nan 4.420 nan 0.000 0.269 714 P C -0.828 176.393 177.300 -0.132 0.000 1.215 714 P CA 0.065 62.995 63.100 -0.282 0.000 0.780 714 P CB 0.625 32.000 31.700 -0.541 0.000 0.898 715 L N 1.350 122.533 121.223 -0.066 0.000 2.493 715 L HA 0.311 4.651 4.340 -0.000 0.000 0.265 715 L C 0.275 177.137 176.870 -0.012 0.000 0.954 715 L CA -0.804 54.043 54.840 0.011 0.000 0.844 715 L CB 2.177 44.303 42.059 0.111 0.000 1.302 715 L HN 0.310 nan 8.230 nan 0.000 0.405 716 E N 1.995 122.180 120.200 -0.025 0.000 2.418 716 E HA 0.075 4.425 4.350 -0.000 0.000 0.261 716 E C -0.270 176.261 176.600 -0.115 0.000 1.070 716 E CA -0.151 56.203 56.400 -0.075 0.000 0.931 716 E CB 0.626 30.270 29.700 -0.095 0.000 0.954 716 E HN 0.346 nan 8.360 nan 0.000 0.439 717 R N 2.832 123.259 120.500 -0.121 0.000 3.710 717 R HA 0.083 4.423 4.340 -0.000 0.000 0.201 717 R C 0.365 176.540 176.300 -0.209 0.000 1.641 717 R CA 0.267 56.283 56.100 -0.140 0.000 1.390 717 R CB -0.038 30.210 30.300 -0.088 0.000 1.341 717 R HN 0.350 nan 8.270 nan 0.000 0.728 718 R N -0.243 120.024 120.500 -0.389 0.000 2.541 718 R HA 0.185 4.525 4.340 -0.000 0.000 0.332 718 R C -0.052 175.908 176.300 -0.568 0.000 0.951 718 R CA -0.213 55.599 56.100 -0.480 0.000 1.136 718 R CB 0.707 30.671 30.300 -0.561 0.000 1.449 718 R HN 0.338 nan 8.270 nan 0.000 0.531 719 H N -0.564 118.437 119.070 -0.115 0.000 2.771 719 H HA 0.495 5.051 4.556 -0.000 0.000 0.367 719 H C 0.185 175.430 175.328 -0.137 0.000 1.172 719 H CA -0.923 55.053 56.048 -0.119 0.000 1.186 719 H CB 1.748 31.424 29.762 -0.143 0.000 1.790 719 H HN 0.120 nan 8.280 nan 0.000 0.556 720 G N -0.732 108.096 108.800 0.047 0.000 2.522 720 G HA2 0.195 4.154 3.960 -0.000 0.000 0.304 720 G HA3 0.195 4.154 3.960 -0.000 0.000 0.304 720 G C 0.012 174.912 174.900 0.001 0.000 1.210 720 G CA -0.759 44.352 45.100 0.019 0.000 0.960 720 G HN 0.662 nan 8.290 nan 0.000 0.497 721 W N -0.696 120.648 121.300 0.074 0.000 2.355 721 W HA -0.010 4.650 4.660 0.000 0.000 0.309 721 W C 2.207 178.755 176.519 0.048 0.000 1.206 721 W CA 1.228 58.611 57.345 0.064 0.000 1.284 721 W CB 0.109 29.598 29.460 0.049 0.000 1.145 721 W HN 0.425 nan 8.180 nan 0.000 0.502 722 D N -0.162 120.402 120.400 0.273 0.000 2.144 722 D HA -0.203 4.437 4.640 -0.000 0.000 0.199 722 D C 1.797 178.157 176.300 0.100 0.000 0.984 722 D CA 1.516 55.614 54.000 0.163 0.000 0.834 722 D CB -0.551 40.322 40.800 0.121 0.000 0.955 722 D HN 0.359 nan 8.370 nan 0.000 0.465 723 E N 0.485 120.730 120.200 0.074 0.000 2.051 723 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 723 E C 2.099 178.680 176.600 -0.030 0.000 0.991 723 E CA 0.801 57.208 56.400 0.011 0.000 0.799 723 E CB 0.222 29.924 29.700 0.004 0.000 0.748 723 E HN 0.011 nan 8.360 nan 0.000 0.449 724 V N 1.353 121.250 119.914 -0.027 0.000 2.427 724 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 724 V C 2.477 178.567 176.094 -0.006 0.000 1.051 724 V CA 1.924 64.190 62.300 -0.058 0.000 1.048 724 V CB -0.474 31.333 31.823 -0.027 0.000 0.666 724 V HN 0.251 nan 8.190 nan 0.000 0.456 725 K N 0.037 120.487 120.400 0.083 0.000 2.057 725 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 725 K C 1.842 178.458 176.600 0.026 0.000 1.049 725 K CA 1.852 58.206 56.287 0.111 0.000 0.931 725 K CB -0.202 32.404 32.500 0.176 0.000 0.714 725 K HN 0.443 nan 8.250 nan 0.000 0.440 726 D N 0.087 120.491 120.400 0.008 0.000 2.144 726 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 726 D C 1.674 177.904 176.300 -0.118 0.000 0.984 726 D CA 0.868 54.837 54.000 -0.052 0.000 0.834 726 D CB -0.231 40.559 40.800 -0.017 0.000 0.955 726 D HN 0.194 nan 8.370 nan 0.000 0.465 727 F N 1.887 121.675 119.950 -0.270 0.000 2.102 727 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 727 F C 2.265 177.785 175.800 -0.467 0.000 1.105 727 F CA 1.376 59.157 58.000 -0.364 0.000 1.239 727 F CB -0.327 38.410 39.000 -0.438 0.000 0.991 727 F HN -0.074 nan 8.300 nan 0.000 0.474 728 A N -0.155 122.351 122.820 -0.524 0.000 1.902 728 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 728 A C 2.244 179.563 177.584 -0.443 0.000 1.181 728 A CA 1.804 53.503 52.037 -0.562 0.000 0.623 728 A CB -1.091 17.760 19.000 -0.249 0.000 0.818 728 A HN 0.611 nan 8.150 nan 0.000 0.443 729 Q N -0.535 118.956 119.800 -0.514 0.000 2.124 729 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 729 Q C 2.121 177.755 176.000 -0.610 0.000 0.977 729 Q CA 1.554 56.772 55.803 -0.975 0.000 0.850 729 Q CB -0.363 27.793 28.738 -0.970 0.000 0.901 729 Q HN 0.595 nan 8.270 nan 0.000 0.429 730 A N 0.715 123.252 122.820 -0.471 0.000 1.933 730 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 730 A C 1.963 179.320 177.584 -0.379 0.000 1.175 730 A CA 1.287 53.097 52.037 -0.378 0.000 0.628 730 A CB -0.588 18.191 19.000 -0.369 0.000 0.814 730 A HN 0.502 nan 8.150 nan 0.000 0.444 731 I N -1.082 119.188 120.570 -0.500 0.000 2.202 731 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 731 I C 2.844 178.809 176.117 -0.253 0.000 1.091 731 I CA 1.426 62.491 61.300 -0.392 0.000 1.368 731 I CB -0.306 37.435 38.000 -0.432 0.000 1.058 731 I HN 0.419 nan 8.210 nan 0.000 0.410 732 S N 0.447 115.990 115.700 -0.261 0.000 2.359 732 S HA -0.263 4.207 4.470 -0.000 0.000 0.224 732 S C 2.013 176.532 174.600 -0.135 0.000 1.035 732 S CA 1.669 59.761 58.200 -0.180 0.000 1.018 732 S CB -0.191 62.957 63.200 -0.086 0.000 0.876 732 S HN 0.439 nan 8.310 nan 0.000 0.448 733 Q N -0.987 118.721 119.800 -0.153 0.000 2.167 733 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 733 Q C 2.047 178.009 176.000 -0.063 0.000 0.970 733 Q CA 1.643 57.395 55.803 -0.085 0.000 0.855 733 Q CB -0.274 28.399 28.738 -0.108 0.000 0.911 733 Q HN 0.757 nan 8.270 nan 0.000 0.438 734 H N 0.674 119.637 119.070 -0.178 0.000 2.326 734 H HA -0.041 4.515 4.556 -0.000 0.000 0.301 734 H C 1.792 177.028 175.328 -0.153 0.000 1.081 734 H CA 1.380 57.334 56.048 -0.157 0.000 1.334 734 H CB -0.038 29.610 29.762 -0.190 0.000 1.385 734 H HN 0.101 nan 8.280 nan 0.000 0.504 735 L N -0.421 120.678 121.223 -0.206 0.000 2.046 735 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 735 L C 2.771 179.546 176.870 -0.158 0.000 1.077 735 L CA 1.053 55.674 54.840 -0.365 0.000 0.747 735 L CB -0.591 40.969 42.059 -0.831 0.000 0.896 735 L HN 0.417 nan 8.230 nan 0.000 0.432 736 A N -0.108 122.674 122.820 -0.063 0.000 1.930 736 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 736 A C 2.420 180.017 177.584 0.021 0.000 1.175 736 A CA 1.597 53.682 52.037 0.079 0.000 0.627 736 A CB -0.510 18.548 19.000 0.096 0.000 0.815 736 A HN 0.350 nan 8.150 nan 0.000 0.443 737 R N -0.370 120.095 120.500 -0.060 0.000 2.075 737 R HA 0.008 4.348 4.340 -0.000 0.000 0.232 737 R C 1.855 178.097 176.300 -0.096 0.000 1.126 737 R CA 1.396 57.449 56.100 -0.078 0.000 0.963 737 R CB -0.314 29.919 30.300 -0.112 0.000 0.858 737 R HN 0.504 nan 8.270 nan 0.000 0.435 738 L N -0.298 120.826 121.223 -0.165 0.000 2.131 738 L HA 0.029 4.369 4.340 -0.000 0.000 0.206 738 L C 1.021 177.878 176.870 -0.023 0.000 1.087 738 L CA 0.900 55.663 54.840 -0.129 0.000 0.767 738 L CB 0.116 42.046 42.059 -0.215 0.000 0.917 738 L HN 0.226 nan 8.230 nan 0.000 0.441 739 M N 0.134 119.765 119.600 0.052 0.000 2.693 739 M HA 0.199 4.678 4.480 -0.000 0.000 0.224 739 M C -1.799 174.580 176.300 0.132 0.000 1.149 739 M CA -1.175 54.195 55.300 0.116 0.000 0.622 739 M CB 1.509 34.246 32.600 0.228 0.000 1.443 739 M HN -0.221 nan 8.290 nan 0.000 0.431 740 P HA -0.221 nan 4.420 nan 0.000 0.219 740 P C 0.893 178.216 177.300 0.038 0.000 1.146 740 P CA 1.551 64.691 63.100 0.066 0.000 0.808 740 P CB 0.018 31.740 31.700 0.036 0.000 0.779 741 E N 0.890 121.095 120.200 0.008 0.000 2.274 741 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 741 E C 1.814 178.370 176.600 -0.074 0.000 0.996 741 E CA 0.886 57.271 56.400 -0.024 0.000 0.840 741 E CB -0.503 29.180 29.700 -0.028 0.000 0.772 741 E HN 0.304 nan 8.360 nan 0.000 0.491 742 R N -1.152 119.273 120.500 -0.124 0.000 2.191 742 R HA 0.269 4.609 4.340 -0.000 0.000 0.196 742 R C 0.086 176.093 176.300 -0.489 0.000 0.991 742 R CA 0.173 56.056 56.100 -0.363 0.000 1.075 742 R CB 0.446 30.408 30.300 -0.563 0.000 1.040 742 R HN 0.020 nan 8.270 nan 0.000 0.526 743 F N -0.475 119.486 119.950 0.018 0.000 2.538 743 F HA 0.449 4.976 4.527 -0.000 0.000 0.325 743 F C 0.133 175.976 175.800 0.072 0.000 1.066 743 F CA -0.928 57.097 58.000 0.042 0.000 0.946 743 F CB 2.059 41.072 39.000 0.022 0.000 1.199 743 F HN -0.285 nan 8.300 nan 0.000 0.473 744 S N 0.368 116.289 115.700 0.369 0.000 2.536 744 S HA 0.766 5.236 4.470 -0.000 0.000 0.287 744 S C -0.235 174.631 174.600 0.444 0.000 1.101 744 S CA -0.166 58.223 58.200 0.315 0.000 0.950 744 S CB 1.594 64.956 63.200 0.270 0.000 1.056 744 S HN 0.822 nan 8.310 nan 0.000 0.481 745 A N 3.550 126.586 122.820 0.360 0.000 2.503 745 A HA 0.566 4.885 4.320 -0.000 0.000 0.263 745 A C -0.356 177.562 177.584 0.557 0.000 1.258 745 A CA -0.114 52.188 52.037 0.441 0.000 0.936 745 A CB 0.157 19.275 19.000 0.196 0.000 1.070 745 A HN 0.674 nan 8.150 nan 0.000 0.522 746 V N 1.831 121.936 119.914 0.318 0.000 2.448 746 V HA 0.386 4.506 4.120 -0.000 0.000 0.295 746 V C 0.701 176.435 176.094 -0.600 0.000 1.025 746 V CA -0.406 61.901 62.300 0.012 0.000 0.859 746 V CB 1.413 33.230 31.823 -0.010 0.000 0.988 746 V HN 0.542 nan 8.190 nan 0.000 0.431 747 S N 3.574 118.783 115.700 -0.817 0.000 2.596 747 S HA 0.654 5.124 4.470 -0.000 0.000 0.260 747 S C 0.405 174.643 174.600 -0.603 0.000 1.336 747 S CA 0.322 57.794 58.200 -1.214 0.000 0.993 747 S CB 1.050 63.909 63.200 -0.569 0.000 0.923 747 S HN 2.479 nan 8.310 nan 0.000 0.567 748 G N 1.686 110.207 108.800 -0.465 0.000 3.209 748 G HA2 0.006 3.966 3.960 -0.000 0.000 0.686 748 G HA3 0.006 3.966 3.960 -0.000 0.000 0.686 748 G C -2.122 172.673 174.900 -0.175 0.000 1.065 748 G CA -0.462 44.498 45.100 -0.234 0.000 0.812 748 G HN 0.520 nan 8.290 nan 0.000 0.573 749 P HA -0.120 nan 4.420 nan 0.000 0.217 749 P C 1.878 179.150 177.300 -0.046 0.000 1.148 749 P CA 1.242 64.313 63.100 -0.048 0.000 0.828 749 P CB 0.051 31.736 31.700 -0.025 0.000 0.783 750 R N -1.185 119.282 120.500 -0.056 0.000 2.316 750 R HA 0.020 4.360 4.340 -0.000 0.000 0.202 750 R C 0.629 176.900 176.300 -0.047 0.000 1.029 750 R CA 0.801 56.875 56.100 -0.043 0.000 1.018 750 R CB -0.630 29.645 30.300 -0.041 0.000 0.888 750 R HN 0.335 nan 8.270 nan 0.000 0.471 751 N N 0.248 118.904 118.700 -0.074 0.000 2.234 751 N HA 0.041 4.781 4.740 -0.000 0.000 0.227 751 N C -0.015 175.473 175.510 -0.037 0.000 1.151 751 N CA -0.142 52.866 53.050 -0.070 0.000 0.865 751 N CB 0.706 39.119 38.487 -0.123 0.000 1.066 751 N HN 0.157 nan 8.380 nan 0.000 0.515 752 R N -1.201 119.290 120.500 -0.016 0.000 2.559 752 R HA 0.245 4.585 4.340 -0.000 0.000 0.448 752 R C -1.155 175.159 176.300 0.024 0.000 0.953 752 R CA -0.370 55.749 56.100 0.033 0.000 1.086 752 R CB -0.448 29.900 30.300 0.081 0.000 1.491 752 R HN -0.173 nan 8.270 nan 0.000 0.597 753 V N 1.966 121.885 119.914 0.008 0.000 2.458 753 V HA 0.229 4.349 4.120 -0.000 0.000 0.287 753 V C 1.494 177.590 176.094 0.003 0.000 1.009 753 V CA 1.541 63.844 62.300 0.005 0.000 1.091 753 V CB 0.615 32.438 31.823 -0.001 0.000 0.960 753 V HN 0.834 nan 8.190 nan 0.000 0.476 754 G N 3.928 112.729 108.800 0.002 0.000 2.148 754 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.254 754 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.254 754 G C 0.143 175.030 174.900 -0.021 0.000 0.981 754 G CA 0.716 45.811 45.100 -0.008 0.000 0.670 754 G HN 0.884 nan 8.290 nan 0.000 0.528 755 K N -1.429 118.964 120.400 -0.010 0.000 2.092 755 K HA 0.862 5.182 4.320 -0.000 0.000 0.252 755 K C -0.827 175.772 176.600 -0.001 0.000 0.988 755 K CA -1.324 54.943 56.287 -0.034 0.000 0.837 755 K CB 1.308 33.794 32.500 -0.022 0.000 1.493 755 K HN 0.171 nan 8.250 nan 0.000 0.449 756 I N 1.196 121.762 120.570 -0.006 0.000 2.498 756 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 756 I C -1.298 174.977 176.117 0.264 0.000 1.032 756 I CA -0.968 60.384 61.300 0.087 0.000 1.073 756 I CB 1.795 39.788 38.000 -0.011 0.000 1.251 756 I HN 0.486 nan 8.210 nan 0.000 0.426 757 F N 7.431 127.457 119.950 0.126 0.000 2.410 757 F HA 0.467 4.994 4.527 -0.000 0.000 0.349 757 F C -0.359 175.550 175.800 0.182 0.000 1.117 757 F CA -0.784 57.306 58.000 0.150 0.000 1.104 757 F CB 1.136 40.192 39.000 0.093 0.000 1.122 757 F HN 0.060 nan 8.300 nan 0.000 0.483 758 V N 6.566 126.279 119.914 -0.336 0.000 2.299 758 V HA 0.061 4.181 4.120 -0.000 0.000 0.255 758 V C 0.029 175.609 176.094 -0.857 0.000 1.100 758 V CA -0.554 61.525 62.300 -0.367 0.000 0.938 758 V CB 0.153 31.885 31.823 -0.151 0.000 1.139 758 V HN 0.635 nan 8.190 nan 0.000 0.490 759 D N 4.157 123.992 120.400 -0.942 0.000 2.358 759 D HA 0.023 4.663 4.640 -0.000 0.000 0.258 759 D C 0.429 176.562 176.300 -0.278 0.000 1.223 759 D CA -0.014 53.493 54.000 -0.822 0.000 0.886 759 D CB 0.958 41.564 40.800 -0.323 0.000 1.120 759 D HN 0.690 nan 8.370 nan 0.000 0.482 760 Y N 2.135 122.334 120.300 -0.168 0.000 2.481 760 Y HA 0.280 4.830 4.550 0.000 0.000 0.247 760 Y C 1.519 177.435 175.900 0.028 0.000 1.151 760 Y CA -0.397 57.677 58.100 -0.043 0.000 1.238 760 Y CB -0.255 38.165 38.460 -0.067 0.000 1.179 760 Y HN 0.224 nan 8.280 nan 0.000 0.524 761 L N 0.526 121.486 121.223 -0.439 0.000 2.191 761 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 761 L C 1.715 178.543 176.870 -0.071 0.000 1.103 761 L CA 1.148 55.828 54.840 -0.267 0.000 0.769 761 L CB -0.351 41.560 42.059 -0.246 0.000 0.908 761 L HN 0.194 nan 8.230 nan 0.000 0.438 762 R N 0.731 121.213 120.500 -0.030 0.000 2.423 762 R HA 0.068 4.408 4.340 -0.000 0.000 0.248 762 R C 0.021 176.366 176.300 0.076 0.000 1.019 762 R CA -0.050 56.052 56.100 0.003 0.000 1.119 762 R CB -0.265 30.036 30.300 0.002 0.000 1.176 762 R HN 0.336 nan 8.270 nan 0.000 0.526 763 N N 1.215 119.993 118.700 0.131 0.000 2.839 763 N HA 0.034 4.774 4.740 -0.000 0.000 0.314 763 N C -0.648 175.041 175.510 0.298 0.000 1.449 763 N CA 0.077 53.279 53.050 0.255 0.000 1.050 763 N CB 1.118 39.769 38.487 0.275 0.000 1.364 763 N HN 0.157 nan 8.380 nan 0.000 0.512 764 S N -0.943 114.827 115.700 0.116 0.000 2.599 764 S HA 0.454 4.923 4.470 -0.000 0.000 0.294 764 S C -0.047 174.130 174.600 -0.704 0.000 1.094 764 S CA -0.987 57.164 58.200 -0.082 0.000 0.931 764 S CB 2.477 65.599 63.200 -0.129 0.000 1.093 764 S HN 0.230 nan 8.310 nan 0.000 0.488 765 R N -0.054 119.610 120.500 -1.394 0.000 2.522 765 R HA 0.399 4.739 4.340 -0.000 0.000 0.284 765 R C 1.447 176.969 176.300 -1.297 0.000 1.032 765 R CA 1.672 56.565 56.100 -2.011 0.000 1.049 765 R CB -0.492 28.768 30.300 -1.734 0.000 0.956 765 R HN 1.392 nan 8.270 nan 0.000 0.422 766 G N 2.058 109.734 108.800 -1.873 0.000 2.268 766 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.240 766 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.240 766 G C 0.142 174.434 174.900 -1.012 0.000 1.010 766 G CA 0.037 44.151 45.100 -1.643 0.000 0.618 766 G HN 0.923 nan 8.290 nan 0.000 0.516 767 A N -0.081 122.310 122.820 -0.715 0.000 2.296 767 A HA 0.881 5.201 4.320 -0.000 0.000 0.264 767 A C 0.749 178.205 177.584 -0.214 0.000 1.097 767 A CA 1.178 53.024 52.037 -0.320 0.000 0.811 767 A CB 0.716 19.599 19.000 -0.196 0.000 1.072 767 A HN 2.139 nan 8.150 nan 0.000 0.495 768 S N -1.334 114.385 115.700 0.031 0.000 2.625 768 S HA 0.798 5.268 4.470 -0.000 0.000 0.271 768 S C -0.713 174.030 174.600 0.238 0.000 1.161 768 S CA -0.557 57.761 58.200 0.197 0.000 0.820 768 S CB 1.514 64.924 63.200 0.350 0.000 1.137 768 S HN 0.883 nan 8.310 nan 0.000 0.470 769 T N 0.895 115.598 114.554 0.249 0.000 2.909 769 T HA 0.552 4.902 4.350 -0.000 0.000 0.299 769 T C -0.486 174.268 174.700 0.090 0.000 1.073 769 T CA -0.539 61.660 62.100 0.165 0.000 0.999 769 T CB 1.789 70.659 68.868 0.003 0.000 1.098 769 T HN 0.894 nan 8.240 nan 0.000 0.477 770 V N 2.782 122.616 119.914 -0.133 0.000 2.720 770 V HA 0.396 4.516 4.120 -0.000 0.000 0.307 770 V C 0.673 176.730 176.094 -0.061 0.000 1.071 770 V CA 0.101 62.128 62.300 -0.454 0.000 1.199 770 V CB 0.035 31.662 31.823 -0.326 0.000 0.900 770 V HN 1.084 nan 8.190 nan 0.000 0.494 771 A N 6.382 129.192 122.820 -0.016 0.000 2.407 771 A HA 0.704 5.024 4.320 -0.000 0.000 0.248 771 A C 0.637 178.226 177.584 0.010 0.000 1.082 771 A CA 0.087 52.163 52.037 0.064 0.000 0.785 771 A CB 0.345 19.415 19.000 0.117 0.000 1.020 771 A HN 1.927 nan 8.150 nan 0.000 0.489 772 A N 0.830 123.613 122.820 -0.062 0.000 2.511 772 A HA 0.438 4.758 4.320 -0.000 0.000 0.242 772 A C 0.092 177.545 177.584 -0.219 0.000 1.069 772 A CA 0.614 52.441 52.037 -0.351 0.000 0.763 772 A CB -0.775 17.804 19.000 -0.702 0.000 1.001 772 A HN 1.597 nan 8.150 nan 0.000 0.498 773 Y N -0.080 120.117 120.300 -0.171 0.000 4.929 773 Y HA -0.260 4.290 4.550 -0.000 0.000 0.252 773 Y C 1.144 177.067 175.900 0.038 0.000 0.950 773 Y CA 0.754 58.784 58.100 -0.116 0.000 1.935 773 Y CB -2.496 35.856 38.460 -0.178 0.000 1.440 773 Y HN 0.988 nan 8.280 nan 0.000 0.567 774 S N -0.549 115.244 115.700 0.156 0.000 2.586 774 S HA 0.705 5.175 4.470 -0.000 0.000 0.274 774 S C 0.224 174.935 174.600 0.185 0.000 1.281 774 S CA -0.578 57.779 58.200 0.261 0.000 1.035 774 S CB 2.303 65.662 63.200 0.265 0.000 0.962 774 S HN 0.160 nan 8.310 nan 0.000 0.512 775 V N 2.949 122.997 119.914 0.223 0.000 2.834 775 V HA 0.413 4.533 4.120 -0.000 0.000 0.301 775 V C 0.340 176.489 176.094 0.091 0.000 1.066 775 V CA -0.655 61.695 62.300 0.084 0.000 1.052 775 V CB 0.591 32.430 31.823 0.027 0.000 1.021 775 V HN 0.798 nan 8.190 nan 0.000 0.480 776 R N 2.578 123.107 120.500 0.048 0.000 2.460 776 R HA 0.571 4.911 4.340 -0.000 0.000 0.303 776 R C 0.023 176.349 176.300 0.044 0.000 0.968 776 R CA -0.836 55.300 56.100 0.061 0.000 0.889 776 R CB 1.200 31.530 30.300 0.050 0.000 1.123 776 R HN 0.770 nan 8.270 nan 0.000 0.455 777 A N 4.458 127.311 122.820 0.056 0.000 3.048 777 A HA 0.227 4.547 4.320 -0.000 0.000 0.264 777 A C -0.000 177.602 177.584 0.030 0.000 1.796 777 A CA -0.020 52.040 52.037 0.038 0.000 1.445 777 A CB -0.344 18.681 19.000 0.042 0.000 1.074 777 A HN 0.528 nan 8.150 nan 0.000 0.621 778 R N -0.023 120.488 120.500 0.019 0.000 2.799 778 R HA 0.340 4.680 4.340 -0.000 0.000 0.270 778 R C -0.543 175.756 176.300 -0.002 0.000 1.010 778 R CA -0.983 55.124 56.100 0.011 0.000 0.916 778 R CB 1.239 31.547 30.300 0.012 0.000 1.228 778 R HN 0.618 nan 8.270 nan 0.000 0.469 779 E N 0.428 120.624 120.200 -0.006 0.000 2.652 779 E HA -0.039 4.311 4.350 -0.000 0.000 0.255 779 E C 0.537 177.124 176.600 -0.021 0.000 0.952 779 E CA 1.595 57.987 56.400 -0.013 0.000 0.947 779 E CB 0.179 29.870 29.700 -0.015 0.000 0.912 779 E HN 0.771 nan 8.360 nan 0.000 0.489 780 G N 4.018 112.805 108.800 -0.022 0.000 2.176 780 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.253 780 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.253 780 G C 0.572 175.450 174.900 -0.036 0.000 0.979 780 G CA -0.024 45.059 45.100 -0.029 0.000 0.641 780 G HN 0.767 nan 8.290 nan 0.000 0.530 781 L N -0.266 120.937 121.223 -0.034 0.000 3.823 781 L HA -0.130 4.210 4.340 -0.000 0.000 0.525 781 L C -1.245 175.590 176.870 -0.058 0.000 1.247 781 L CA 0.427 55.238 54.840 -0.049 0.000 0.776 781 L CB -1.477 40.534 42.059 -0.079 0.000 1.443 781 L HN 0.389 nan 8.230 nan 0.000 0.831 782 P HA 0.265 nan 4.420 nan 0.000 0.272 782 P C -0.160 177.138 177.300 -0.003 0.000 1.240 782 P CA -0.175 62.919 63.100 -0.010 0.000 0.791 782 P CB 1.519 33.212 31.700 -0.012 0.000 0.978 783 V N 0.540 120.474 119.914 0.033 0.000 2.769 783 V HA 0.275 4.395 4.120 -0.000 0.000 0.312 783 V C 0.551 176.652 176.094 0.010 0.000 1.061 783 V CA -0.647 61.669 62.300 0.027 0.000 0.931 783 V CB 1.761 33.612 31.823 0.046 0.000 1.010 783 V HN 0.609 nan 8.190 nan 0.000 0.433 784 S N 2.962 118.637 115.700 -0.042 0.000 2.422 784 S HA 0.462 4.932 4.470 -0.000 0.000 0.283 784 S C -0.590 173.835 174.600 -0.292 0.000 1.163 784 S CA -0.365 57.769 58.200 -0.110 0.000 1.054 784 S CB 0.084 63.233 63.200 -0.085 0.000 0.967 784 S HN 0.494 nan 8.310 nan 0.000 0.499 785 V N 8.695 128.436 119.914 -0.288 0.000 2.448 785 V HA 0.428 4.548 4.120 -0.000 0.000 0.295 785 V C -2.300 173.434 176.094 -0.601 0.000 1.025 785 V CA -2.174 59.777 62.300 -0.581 0.000 0.859 785 V CB 1.579 33.043 31.823 -0.598 0.000 0.988 785 V HN 0.669 nan 8.190 nan 0.000 0.431 786 P HA 0.256 nan 4.420 nan 0.000 0.271 786 P C -0.793 176.214 177.300 -0.488 0.000 1.216 786 P CA 0.148 62.683 63.100 -0.942 0.000 0.771 786 P CB 0.817 31.478 31.700 -1.732 0.000 0.864 787 V N 0.326 120.157 119.914 -0.139 0.000 3.007 787 V HA 0.560 4.680 4.120 -0.000 0.000 0.311 787 V C -0.659 175.488 176.094 0.088 0.000 1.120 787 V CA -1.082 61.217 62.300 -0.002 0.000 0.980 787 V CB 1.508 33.441 31.823 0.183 0.000 1.033 787 V HN 0.155 nan 8.190 nan 0.000 0.429 788 F N 1.596 121.644 119.950 0.163 0.000 2.418 788 F HA 0.526 5.053 4.527 -0.000 0.000 0.341 788 F C 1.805 177.686 175.800 0.136 0.000 1.120 788 F CA 0.085 58.180 58.000 0.158 0.000 1.232 788 F CB 1.042 40.116 39.000 0.123 0.000 1.175 788 F HN 0.741 nan 8.300 nan 0.000 0.569 789 R N 0.910 121.598 120.500 0.313 0.000 2.152 789 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 789 R C 1.267 177.669 176.300 0.169 0.000 1.117 789 R CA 1.581 57.792 56.100 0.186 0.000 0.981 789 R CB 0.038 30.406 30.300 0.113 0.000 0.870 789 R HN 0.648 nan 8.270 nan 0.000 0.451 790 E N 0.372 120.686 120.200 0.190 0.000 2.274 790 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 790 E C 1.072 177.750 176.600 0.130 0.000 0.996 790 E CA 1.370 57.840 56.400 0.117 0.000 0.840 790 E CB 0.123 29.853 29.700 0.050 0.000 0.772 790 E HN 0.667 nan 8.360 nan 0.000 0.491 791 E N -0.045 120.274 120.200 0.199 0.000 2.481 791 E HA 0.029 4.378 4.350 -0.000 0.000 0.198 791 E C 1.575 178.293 176.600 0.197 0.000 1.027 791 E CA -0.153 56.366 56.400 0.198 0.000 0.900 791 E CB -0.074 29.786 29.700 0.266 0.000 0.993 791 E HN 0.091 nan 8.360 nan 0.000 0.482 792 L N 2.424 123.755 121.223 0.180 0.000 1.990 792 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 792 L C 1.488 178.439 176.870 0.134 0.000 1.072 792 L CA 2.119 57.056 54.840 0.162 0.000 0.755 792 L CB -0.483 41.648 42.059 0.120 0.000 0.889 792 L HN 0.024 nan 8.230 nan 0.000 0.432 793 D N -1.043 119.416 120.400 0.098 0.000 2.350 793 D HA -0.097 4.543 4.640 -0.000 0.000 0.216 793 D C 2.188 178.550 176.300 0.103 0.000 0.968 793 D CA 1.209 55.255 54.000 0.077 0.000 0.894 793 D CB 0.012 40.843 40.800 0.051 0.000 0.909 793 D HN 0.617 nan 8.370 nan 0.000 0.520 794 S N -0.554 115.218 115.700 0.120 0.000 2.548 794 S HA 0.075 4.545 4.470 -0.000 0.000 0.215 794 S C 0.980 175.652 174.600 0.121 0.000 0.976 794 S CA -0.369 57.896 58.200 0.108 0.000 0.908 794 S CB -0.077 63.182 63.200 0.097 0.000 0.781 794 S HN 0.070 nan 8.310 nan 0.000 0.519 795 L N 1.762 123.098 121.223 0.187 0.000 2.456 795 L HA 0.232 4.572 4.340 -0.000 0.000 0.272 795 L C 1.475 178.505 176.870 0.266 0.000 1.189 795 L CA -0.087 54.869 54.840 0.193 0.000 0.846 795 L CB 0.511 42.776 42.059 0.343 0.000 1.111 795 L HN 0.286 nan 8.230 nan 0.000 0.475 796 Q N 1.643 121.395 119.800 -0.079 0.000 2.350 796 Q HA 0.265 4.605 4.340 -0.000 0.000 0.225 796 Q C 0.493 175.838 176.000 -1.091 0.000 0.878 796 Q CA 0.162 55.781 55.803 -0.308 0.000 0.935 796 Q CB 1.448 30.029 28.738 -0.262 0.000 1.099 796 Q HN 0.874 nan 8.270 nan 0.000 0.527 797 G N -0.785 107.321 108.800 -1.157 0.000 2.632 797 G HA2 0.420 4.380 3.960 -0.000 0.000 0.292 797 G HA3 0.420 4.380 3.960 -0.000 0.000 0.292 797 G C -0.421 173.910 174.900 -0.949 0.000 1.465 797 G CA -0.176 43.973 45.100 -1.584 0.000 0.824 797 G HN -0.040 nan 8.290 nan 0.000 0.509 798 A N 0.256 122.636 122.820 -0.734 0.000 2.119 798 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 798 A C 1.546 179.063 177.584 -0.112 0.000 1.153 798 A CA 1.731 53.687 52.037 -0.134 0.000 0.692 798 A CB -0.249 18.793 19.000 0.070 0.000 0.799 798 A HN 0.936 nan 8.150 nan 0.000 0.458 799 N N -0.065 118.513 118.700 -0.203 0.000 2.275 799 N HA -0.046 4.694 4.740 -0.000 0.000 0.236 799 N C 1.012 176.415 175.510 -0.177 0.000 1.154 799 N CA 0.440 53.413 53.050 -0.128 0.000 0.866 799 N CB -0.578 37.841 38.487 -0.113 0.000 1.093 799 N HN 0.725 nan 8.380 nan 0.000 0.515 800 Q N -1.130 118.487 119.800 -0.305 0.000 2.291 800 Q HA -0.041 4.299 4.340 -0.000 0.000 0.206 800 Q C -0.407 175.331 176.000 -0.436 0.000 0.976 800 Q CA 0.555 56.084 55.803 -0.458 0.000 0.875 800 Q CB -0.064 28.242 28.738 -0.721 0.000 0.927 800 Q HN 0.261 nan 8.270 nan 0.000 0.450 801 W N 2.465 123.714 121.300 -0.084 0.000 2.520 801 W HA 0.339 4.999 4.660 -0.000 0.000 0.323 801 W C -0.280 176.198 176.519 -0.069 0.000 1.062 801 W CA -0.929 56.378 57.345 -0.063 0.000 1.215 801 W CB 1.258 30.685 29.460 -0.055 0.000 1.340 801 W HN 0.246 nan 8.180 nan 0.000 0.516 802 N N 0.182 118.983 118.700 0.169 0.000 2.761 802 N HA 0.340 5.080 4.740 -0.000 0.000 0.283 802 N C 0.317 175.828 175.510 0.001 0.000 1.377 802 N CA -0.793 52.283 53.050 0.044 0.000 0.791 802 N CB 0.705 39.192 38.487 -0.001 0.000 1.540 802 N HN 0.195 nan 8.380 nan 0.000 0.539 803 L N -0.333 120.809 121.223 -0.135 0.000 2.089 803 L HA -0.070 4.270 4.340 -0.000 0.000 0.213 803 L C 1.817 178.673 176.870 -0.023 0.000 1.079 803 L CA 1.856 56.504 54.840 -0.321 0.000 0.758 803 L CB -0.171 41.648 42.059 -0.399 0.000 0.891 803 L HN 0.595 nan 8.230 nan 0.000 0.433 804 R N -1.622 118.897 120.500 0.032 0.000 2.280 804 R HA 0.092 4.431 4.340 -0.000 0.000 0.195 804 R C 2.021 178.391 176.300 0.116 0.000 0.935 804 R CA 0.769 56.929 56.100 0.099 0.000 1.033 804 R CB -0.015 30.324 30.300 0.064 0.000 0.964 804 R HN 0.538 nan 8.270 nan 0.000 0.489 805 S N -0.071 115.702 115.700 0.121 0.000 2.535 805 S HA 0.017 4.487 4.470 -0.000 0.000 0.214 805 S C 1.726 176.431 174.600 0.175 0.000 0.980 805 S CA -0.141 58.155 58.200 0.160 0.000 0.907 805 S CB 0.146 63.461 63.200 0.192 0.000 0.790 805 S HN 0.118 nan 8.310 nan 0.000 0.510 806 L N 2.771 124.061 121.223 0.111 0.000 2.083 806 L HA 0.169 4.509 4.340 -0.000 0.000 0.209 806 L C -1.155 175.657 176.870 -0.097 0.000 1.083 806 L CA 1.565 56.376 54.840 -0.048 0.000 0.752 806 L CB -1.318 40.663 42.059 -0.130 0.000 0.899 806 L HN 0.155 nan 8.230 nan 0.000 0.433 807 P HA -0.227 nan 4.420 nan 0.000 0.215 807 P C 1.519 178.851 177.300 0.053 0.000 1.153 807 P CA 1.438 64.585 63.100 0.079 0.000 0.853 807 P CB -0.000 31.794 31.700 0.158 0.000 0.788 808 Q N -0.618 119.228 119.800 0.075 0.000 2.119 808 Q HA -0.217 4.123 4.340 -0.000 0.000 0.201 808 Q C 2.355 178.406 176.000 0.086 0.000 0.972 808 Q CA 1.232 57.087 55.803 0.087 0.000 0.847 808 Q CB -0.192 28.615 28.738 0.114 0.000 0.903 808 Q HN -0.118 nan 8.270 nan 0.000 0.433 809 R N 0.501 121.043 120.500 0.070 0.000 2.083 809 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 809 R C 1.990 178.265 176.300 -0.042 0.000 1.137 809 R CA 1.676 57.778 56.100 0.003 0.000 0.951 809 R CB -0.801 29.332 30.300 -0.278 0.000 0.851 809 R HN 0.362 nan 8.270 nan 0.000 0.434 810 L N 0.510 121.685 121.223 -0.079 0.000 2.079 810 L HA -0.206 4.133 4.340 -0.000 0.000 0.210 810 L C 1.942 178.807 176.870 -0.008 0.000 1.081 810 L CA 1.601 56.401 54.840 -0.068 0.000 0.752 810 L CB -0.597 41.412 42.059 -0.084 0.000 0.896 810 L HN 0.309 nan 8.230 nan 0.000 0.433 811 D N 0.053 120.463 120.400 0.016 0.000 2.097 811 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 811 D C 2.061 178.385 176.300 0.041 0.000 0.989 811 D CA 1.296 55.315 54.000 0.031 0.000 0.827 811 D CB -0.056 40.769 40.800 0.041 0.000 0.966 811 D HN 0.414 nan 8.370 nan 0.000 0.456 812 E N 0.257 120.491 120.200 0.056 0.000 2.153 812 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 812 E C 2.310 178.954 176.600 0.073 0.000 0.988 812 E CA 0.310 56.753 56.400 0.072 0.000 0.811 812 E CB 0.005 29.769 29.700 0.106 0.000 0.746 812 E HN 0.246 nan 8.360 nan 0.000 0.466 813 L N 0.061 121.324 121.223 0.068 0.000 2.156 813 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 813 L C 1.113 178.027 176.870 0.073 0.000 1.095 813 L CA 0.304 55.200 54.840 0.093 0.000 0.770 813 L CB -0.373 41.731 42.059 0.076 0.000 0.914 813 L HN 0.094 nan 8.230 nan 0.000 0.439 814 A N 0.484 123.332 122.820 0.046 0.000 2.511 814 A HA -0.130 4.190 4.320 -0.000 0.000 0.297 814 A C 1.388 178.995 177.584 0.038 0.000 1.476 814 A CA 0.861 52.919 52.037 0.035 0.000 0.757 814 A CB -1.812 17.208 19.000 0.033 0.000 1.072 814 A HN 0.922 nan 8.150 nan 0.000 0.413 815 G N -1.320 107.501 108.800 0.035 0.000 2.268 815 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.240 815 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.240 815 G C -0.080 174.863 174.900 0.072 0.000 1.010 815 G CA 0.485 45.608 45.100 0.038 0.000 0.618 815 G HN 1.025 nan 8.290 nan 0.000 0.516 816 D N 1.578 122.047 120.400 0.114 0.000 2.390 816 D HA 0.452 5.092 4.640 -0.000 0.000 0.249 816 D C -0.463 175.977 176.300 0.233 0.000 1.144 816 D CA 0.390 54.518 54.000 0.214 0.000 0.880 816 D CB 1.528 42.489 40.800 0.269 0.000 1.182 816 D HN 0.286 nan 8.370 nan 0.000 0.451 817 D N 2.183 122.723 120.400 0.233 0.000 2.425 817 D HA 0.257 4.897 4.640 -0.000 0.000 0.240 817 D C -1.988 174.261 176.300 -0.086 0.000 1.080 817 D CA -2.297 51.749 54.000 0.076 0.000 0.836 817 D CB 1.973 42.816 40.800 0.072 0.000 1.125 817 D HN -0.111 nan 8.370 nan 0.000 0.525 818 P HA -0.058 nan 4.420 nan 0.000 0.216 818 P C 0.288 177.584 177.300 -0.007 0.000 1.150 818 P CA 0.930 63.365 63.100 -1.108 0.000 0.843 818 P CB 0.120 31.323 31.700 -0.829 0.000 0.787 819 W N -1.264 119.957 121.300 -0.131 0.000 3.015 819 W HA 0.531 5.191 4.660 0.000 0.000 0.429 819 W C 1.626 178.164 176.519 0.031 0.000 0.976 819 W CA -0.971 56.399 57.345 0.041 0.000 2.086 819 W CB -1.405 27.989 29.460 -0.110 0.000 1.125 819 W HN -0.054 nan 8.180 nan 0.000 0.721 820 A N 0.070 123.052 122.820 0.269 0.000 1.948 820 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 820 A C 1.690 179.390 177.584 0.193 0.000 1.177 820 A CA 2.095 54.252 52.037 0.200 0.000 0.636 820 A CB -0.222 18.898 19.000 0.201 0.000 0.815 820 A HN 0.075 nan 8.150 nan 0.000 0.449 821 D N -2.467 118.104 120.400 0.286 0.000 2.340 821 D HA 0.026 4.666 4.640 -0.000 0.000 0.220 821 D C 1.227 177.623 176.300 0.160 0.000 1.039 821 D CA 0.196 54.354 54.000 0.263 0.000 0.866 821 D CB -0.228 40.771 40.800 0.332 0.000 0.913 821 D HN 0.645 nan 8.370 nan 0.000 0.523 822 Y N 2.338 122.431 120.300 -0.346 0.000 2.049 822 Y HA -0.308 4.242 4.550 0.000 0.000 0.277 822 Y C 2.465 178.166 175.900 -0.330 0.000 1.143 822 Y CA 2.307 59.878 58.100 -0.881 0.000 1.115 822 Y CB -0.244 37.570 38.460 -1.076 0.000 0.975 822 Y HN 0.001 nan 8.280 nan 0.000 0.487 823 A N -0.050 122.832 122.820 0.104 0.000 1.927 823 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 823 A C 2.275 179.854 177.584 -0.008 0.000 1.185 823 A CA 2.023 54.110 52.037 0.084 0.000 0.639 823 A CB -1.748 17.299 19.000 0.079 0.000 0.820 823 A HN 0.647 nan 8.150 nan 0.000 0.451 824 G N -1.604 107.194 108.800 -0.004 0.000 2.985 824 G HA2 0.272 4.232 3.960 -0.000 0.000 0.209 824 G HA3 0.272 4.232 3.960 -0.000 0.000 0.209 824 G C 0.469 175.354 174.900 -0.024 0.000 1.165 824 G CA 0.613 45.710 45.100 -0.005 0.000 0.776 824 G HN 0.377 nan 8.290 nan 0.000 0.541 825 T N 2.316 116.829 114.554 -0.068 0.000 2.834 825 T HA 0.353 4.703 4.350 -0.000 0.000 0.298 825 T C -0.006 174.640 174.700 -0.089 0.000 0.966 825 T CA 0.113 62.174 62.100 -0.066 0.000 1.141 825 T CB 0.879 69.701 68.868 -0.078 0.000 0.905 825 T HN 0.007 nan 8.240 nan 0.000 0.535 826 R N 4.272 124.739 120.500 -0.055 0.000 2.422 826 R HA 0.321 4.661 4.340 -0.000 0.000 0.307 826 R C -0.288 175.986 176.300 -0.043 0.000 1.004 826 R CA -0.581 55.487 56.100 -0.053 0.000 0.882 826 R CB 1.606 31.882 30.300 -0.039 0.000 1.164 826 R HN 0.822 nan 8.270 nan 0.000 0.489 827 Q N 2.044 121.817 119.800 -0.045 0.000 2.462 827 Q HA 0.675 5.015 4.340 -0.000 0.000 0.285 827 Q C -0.830 175.167 176.000 -0.004 0.000 1.035 827 Q CA -1.230 54.556 55.803 -0.028 0.000 0.799 827 Q CB 2.969 31.690 28.738 -0.029 0.000 1.452 827 Q HN 0.564 nan 8.270 nan 0.000 0.404 828 R N 0.206 120.712 120.500 0.009 0.000 2.817 828 R HA 0.634 4.974 4.340 -0.000 0.000 0.268 828 R C -1.197 175.087 176.300 -0.026 0.000 1.027 828 R CA -0.968 55.190 56.100 0.096 0.000 0.928 828 R CB 1.178 31.525 30.300 0.078 0.000 1.228 828 R HN 0.635 nan 8.270 nan 0.000 0.469 829 I N 2.632 123.116 120.570 -0.144 0.000 2.396 829 I HA 0.122 4.292 4.170 -0.000 0.000 0.289 829 I C 0.424 176.411 176.117 -0.217 0.000 1.056 829 I CA -0.125 60.878 61.300 -0.494 0.000 1.365 829 I CB 1.344 38.708 38.000 -1.060 0.000 1.407 829 I HN 0.769 nan 8.210 nan 0.000 0.509 830 S N 4.762 120.361 115.700 -0.168 0.000 2.718 830 S HA 0.611 5.081 4.470 -0.000 0.000 0.300 830 S C 0.937 175.496 174.600 -0.067 0.000 1.117 830 S CA -0.292 57.861 58.200 -0.078 0.000 1.002 830 S CB 1.877 65.049 63.200 -0.046 0.000 1.092 830 S HN 0.655 nan 8.310 nan 0.000 0.542 831 A N 0.971 123.768 122.820 -0.038 0.000 1.933 831 A HA 0.206 4.526 4.320 -0.000 0.000 0.218 831 A C 2.318 179.892 177.584 -0.016 0.000 1.175 831 A CA 1.686 53.708 52.037 -0.025 0.000 0.628 831 A CB -1.658 17.331 19.000 -0.018 0.000 0.814 831 A HN 1.343 nan 8.150 nan 0.000 0.444 832 A N -0.543 122.267 122.820 -0.015 0.000 1.933 832 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 832 A C 2.250 179.833 177.584 -0.003 0.000 1.175 832 A CA 1.826 53.857 52.037 -0.010 0.000 0.628 832 A CB -0.535 18.459 19.000 -0.011 0.000 0.814 832 A HN 0.537 nan 8.150 nan 0.000 0.444 833 M N -1.125 118.481 119.600 0.009 0.000 2.086 833 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 833 M C 2.391 178.744 176.300 0.088 0.000 1.067 833 M CA 1.562 56.900 55.300 0.063 0.000 1.116 833 M CB -0.323 32.338 32.600 0.102 0.000 1.348 833 M HN 0.357 nan 8.290 nan 0.000 0.407 834 R N -0.463 120.085 120.500 0.078 0.000 2.120 834 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 834 R C 2.207 178.503 176.300 -0.006 0.000 1.123 834 R CA 1.139 57.276 56.100 0.062 0.000 0.975 834 R CB -0.297 30.026 30.300 0.038 0.000 0.866 834 R HN 0.381 nan 8.270 nan 0.000 0.446 835 R N 0.767 121.260 120.500 -0.011 0.000 2.075 835 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 835 R C 2.224 178.499 176.300 -0.042 0.000 1.126 835 R CA 1.372 57.459 56.100 -0.022 0.000 0.963 835 R CB -0.053 30.238 30.300 -0.015 0.000 0.858 835 R HN 0.310 nan 8.270 nan 0.000 0.435 836 Q N -0.111 119.653 119.800 -0.060 0.000 2.364 836 Q HA -0.026 4.313 4.340 -0.000 0.000 0.207 836 Q C 0.371 176.233 176.000 -0.229 0.000 0.970 836 Q CA 0.611 56.352 55.803 -0.105 0.000 0.888 836 Q CB 0.113 28.790 28.738 -0.103 0.000 0.951 836 Q HN 0.286 nan 8.270 nan 0.000 0.469 837 L N 0.000 121.087 121.223 -0.226 0.000 2.949 837 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 837 L CA 0.000 54.650 54.840 -0.316 0.000 0.813 837 L CB 0.000 41.859 42.059 -0.333 0.000 0.961 837 L HN 0.000 nan 8.230 nan 0.000 0.502