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 2fao_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 0.000 176.295 176.300 -0.008 0.000 0.893 543 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 543 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 544 A N 1.122 123.933 122.820 -0.013 0.000 1.972 544 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 544 A C 2.133 179.701 177.584 -0.027 0.000 1.169 544 A CA 1.908 53.932 52.037 -0.021 0.000 0.635 544 A CB -0.203 18.783 19.000 -0.024 0.000 0.810 544 A HN 0.340 nan 8.150 nan 0.000 0.446 545 A N -0.595 122.212 122.820 -0.021 0.000 2.167 545 A HA 0.146 4.466 4.320 -0.000 0.000 0.214 545 A C 1.675 179.251 177.584 -0.014 0.000 1.151 545 A CA 1.670 53.692 52.037 -0.025 0.000 0.735 545 A CB -0.622 18.369 19.000 -0.014 0.000 0.802 545 A HN 0.753 nan 8.150 nan 0.000 0.467 546 T N -4.967 109.585 114.554 -0.003 0.000 3.331 546 T HA 0.532 4.882 4.350 -0.000 0.000 0.282 546 T C 0.566 175.269 174.700 0.004 0.000 1.010 546 T CA 0.663 62.770 62.100 0.013 0.000 0.928 546 T CB -0.177 68.707 68.868 0.027 0.000 1.154 546 T HN 1.654 nan 8.240 nan 0.000 0.516 547 A N 0.314 123.126 122.820 -0.013 0.000 2.799 547 A HA 0.119 4.439 4.320 -0.000 0.000 0.287 547 A C 1.913 179.490 177.584 -0.011 0.000 1.484 547 A CA 1.019 53.045 52.037 -0.018 0.000 0.813 547 A CB -2.249 16.740 19.000 -0.018 0.000 1.009 547 A HN 2.305 nan 8.150 nan 0.000 0.545 548 G N -3.715 105.080 108.800 -0.009 0.000 2.184 548 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.264 548 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.264 548 G C 0.387 175.287 174.900 0.000 0.000 0.975 548 G CA 0.606 45.702 45.100 -0.006 0.000 0.642 548 G HN 1.864 nan 8.290 nan 0.000 0.536 549 V N 1.334 121.251 119.914 0.006 0.000 2.461 549 V HA 0.423 4.543 4.120 -0.000 0.000 0.275 549 V C 1.115 177.218 176.094 0.015 0.000 1.047 549 V CA -0.580 61.727 62.300 0.012 0.000 0.955 549 V CB 1.472 33.307 31.823 0.019 0.000 0.988 549 V HN 0.461 nan 8.190 nan 0.000 0.471 550 R N 5.054 125.563 120.500 0.014 0.000 2.347 550 R HA 0.311 4.651 4.340 -0.000 0.000 0.304 550 R C -0.836 175.477 176.300 0.022 0.000 1.072 550 R CA -0.502 55.606 56.100 0.013 0.000 0.980 550 R CB 0.385 30.690 30.300 0.008 0.000 0.986 550 R HN 0.544 nan 8.270 nan 0.000 0.448 551 I N 4.580 125.165 120.570 0.024 0.000 2.312 551 I HA 0.102 4.272 4.170 -0.000 0.000 0.290 551 I C 0.479 176.615 176.117 0.031 0.000 1.008 551 I CA -0.275 61.047 61.300 0.036 0.000 1.226 551 I CB 0.975 39.001 38.000 0.044 0.000 1.371 551 I HN 0.658 nan 8.210 nan 0.000 0.468 552 S N 4.532 120.262 115.700 0.050 0.000 2.601 552 S HA 0.281 4.751 4.470 -0.000 0.000 0.271 552 S C 0.172 174.840 174.600 0.114 0.000 1.305 552 S CA -0.274 57.955 58.200 0.049 0.000 1.022 552 S CB 0.158 63.425 63.200 0.111 0.000 0.940 552 S HN 0.725 nan 8.310 nan 0.000 0.525 553 H N 0.400 119.478 119.070 0.014 0.000 2.527 553 H HA -0.081 4.475 4.556 -0.000 0.000 0.321 553 H C -1.725 173.613 175.328 0.017 0.000 1.092 553 H CA 0.865 56.922 56.048 0.014 0.000 1.118 553 H CB -1.570 28.199 29.762 0.012 0.000 1.536 553 H HN 0.600 nan 8.280 nan 0.000 0.407 554 P HA -0.220 nan 4.420 nan 0.000 0.219 554 P C 1.096 178.433 177.300 0.062 0.000 1.146 554 P CA 1.290 64.426 63.100 0.060 0.000 0.808 554 P CB 0.428 32.147 31.700 0.033 0.000 0.779 555 Q N -0.230 119.608 119.800 0.063 0.000 2.425 555 Q HA 0.028 4.368 4.340 -0.000 0.000 0.204 555 Q C 1.198 177.235 176.000 0.062 0.000 0.933 555 Q CA 0.197 56.033 55.803 0.055 0.000 0.939 555 Q CB -0.388 28.376 28.738 0.043 0.000 1.044 555 Q HN 0.538 nan 8.270 nan 0.000 0.513 556 R N 0.366 120.915 120.500 0.082 0.000 2.623 556 R HA 0.190 4.530 4.340 -0.000 0.000 0.271 556 R C -0.412 175.913 176.300 0.042 0.000 1.043 556 R CA -0.073 56.063 56.100 0.060 0.000 1.083 556 R CB 0.286 30.617 30.300 0.053 0.000 0.974 556 R HN -0.068 nan 8.270 nan 0.000 0.436 557 L N 4.043 125.284 121.223 0.029 0.000 2.290 557 L HA 0.123 4.463 4.340 -0.000 0.000 0.284 557 L C 1.291 178.172 176.870 0.018 0.000 1.078 557 L CA -0.623 54.231 54.840 0.023 0.000 0.815 557 L CB 1.089 43.159 42.059 0.018 0.000 1.162 557 L HN 0.759 nan 8.230 nan 0.000 0.435 558 I N 1.022 121.604 120.570 0.020 0.000 2.400 558 I HA -0.014 4.156 4.170 -0.000 0.000 0.248 558 I C 0.649 176.772 176.117 0.010 0.000 1.109 558 I CA 1.264 62.573 61.300 0.015 0.000 1.425 558 I CB -0.335 37.677 38.000 0.021 0.000 1.094 558 I HN 0.636 nan 8.210 nan 0.000 0.425 559 D N 1.392 121.798 120.400 0.009 0.000 2.358 559 D HA 0.200 4.840 4.640 -0.000 0.000 0.253 559 D C -1.910 174.394 176.300 0.006 0.000 1.288 559 D CA -2.017 51.986 54.000 0.005 0.000 0.950 559 D CB 1.943 42.743 40.800 -0.000 0.000 1.197 559 D HN -0.072 nan 8.370 nan 0.000 0.550 560 P HA -0.143 nan 4.420 nan 0.000 0.220 560 P C 1.264 178.566 177.300 0.004 0.000 1.148 560 P CA 0.705 63.809 63.100 0.007 0.000 0.803 560 P CB 0.209 31.912 31.700 0.006 0.000 0.782 561 S N 0.777 116.478 115.700 0.001 0.000 2.419 561 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 561 S C 1.796 176.395 174.600 -0.001 0.000 1.016 561 S CA 1.264 59.464 58.200 -0.001 0.000 0.974 561 S CB -1.379 61.818 63.200 -0.004 0.000 0.786 561 S HN 0.414 nan 8.310 nan 0.000 0.492 562 I N -3.917 116.654 120.570 0.001 0.000 4.102 562 I HA 0.377 4.547 4.170 -0.000 0.000 0.325 562 I C -0.369 175.753 176.117 0.008 0.000 1.471 562 I CA -0.552 60.749 61.300 0.002 0.000 1.133 562 I CB 0.186 38.185 38.000 -0.001 0.000 1.184 562 I HN -0.095 nan 8.210 nan 0.000 0.451 563 Q N 1.582 121.388 119.800 0.010 0.000 2.451 563 Q HA -0.176 4.164 4.340 -0.000 0.000 0.305 563 Q C 0.154 176.165 176.000 0.019 0.000 1.345 563 Q CA 1.057 56.869 55.803 0.015 0.000 0.854 563 Q CB -1.672 27.075 28.738 0.015 0.000 1.162 563 Q HN 0.795 nan 8.270 nan 0.000 0.440 564 A N 0.778 123.609 122.820 0.018 0.000 2.252 564 A HA 0.595 4.915 4.320 -0.000 0.000 0.309 564 A C 0.721 178.323 177.584 0.030 0.000 1.285 564 A CA 0.250 52.301 52.037 0.023 0.000 0.900 564 A CB 0.623 19.630 19.000 0.012 0.000 1.157 564 A HN 0.429 nan 8.150 nan 0.000 0.536 565 S N 2.176 117.900 115.700 0.040 0.000 2.652 565 S HA 0.300 4.770 4.470 -0.000 0.000 0.270 565 S C 1.116 175.750 174.600 0.058 0.000 1.243 565 S CA -0.183 58.044 58.200 0.046 0.000 0.999 565 S CB 1.195 64.423 63.200 0.048 0.000 0.973 565 S HN 0.753 nan 8.310 nan 0.000 0.544 566 K N -0.435 120.000 120.400 0.060 0.000 2.057 566 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 566 K C 1.923 178.572 176.600 0.083 0.000 1.049 566 K CA 1.295 57.623 56.287 0.068 0.000 0.931 566 K CB -0.440 32.100 32.500 0.067 0.000 0.714 566 K HN 0.591 nan 8.250 nan 0.000 0.440 567 L N 2.012 123.280 121.223 0.075 0.000 2.046 567 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 567 L C 2.258 179.186 176.870 0.096 0.000 1.077 567 L CA 1.988 56.874 54.840 0.076 0.000 0.747 567 L CB -0.573 41.520 42.059 0.057 0.000 0.896 567 L HN 0.314 nan 8.230 nan 0.000 0.432 568 E N -0.873 119.383 120.200 0.094 0.000 2.077 568 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 568 E C 2.202 178.907 176.600 0.176 0.000 0.989 568 E CA 1.476 57.946 56.400 0.116 0.000 0.800 568 E CB -0.258 29.496 29.700 0.091 0.000 0.746 568 E HN 0.444 nan 8.360 nan 0.000 0.452 569 L N 0.775 122.098 121.223 0.168 0.000 2.046 569 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 569 L C 2.264 179.375 176.870 0.402 0.000 1.077 569 L CA 2.122 57.114 54.840 0.253 0.000 0.747 569 L CB -0.695 41.468 42.059 0.174 0.000 0.896 569 L HN 0.211 nan 8.230 nan 0.000 0.432 570 A N -0.797 122.175 122.820 0.252 0.000 1.877 570 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 570 A C 2.146 179.868 177.584 0.229 0.000 1.186 570 A CA 1.773 53.945 52.037 0.225 0.000 0.620 570 A CB -0.628 18.448 19.000 0.126 0.000 0.822 570 A HN 0.599 nan 8.150 nan 0.000 0.443 571 E N -1.398 118.908 120.200 0.177 0.000 2.153 571 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 571 E C 1.730 178.395 176.600 0.108 0.000 0.988 571 E CA 1.196 57.661 56.400 0.108 0.000 0.811 571 E CB -0.280 29.466 29.700 0.078 0.000 0.746 571 E HN 0.738 nan 8.360 nan 0.000 0.466 572 F N 1.562 121.553 119.950 0.069 0.000 2.102 572 F HA -0.213 4.314 4.527 0.000 0.000 0.298 572 F C 2.246 178.035 175.800 -0.018 0.000 1.105 572 F CA 1.652 59.680 58.000 0.046 0.000 1.239 572 F CB -0.078 38.969 39.000 0.079 0.000 0.991 572 F HN 0.053 nan 8.300 nan 0.000 0.474 573 H N -0.383 118.844 119.070 0.261 0.000 2.457 573 H HA -0.004 4.552 4.556 -0.000 0.000 0.294 573 H C 2.299 177.590 175.328 -0.063 0.000 1.064 573 H CA 1.054 57.171 56.048 0.114 0.000 1.330 573 H CB -0.386 29.499 29.762 0.205 0.000 1.395 573 H HN 0.446 nan 8.280 nan 0.000 0.541 574 A N 1.249 124.081 122.820 0.020 0.000 1.897 574 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 574 A C 2.456 179.917 177.584 -0.205 0.000 1.181 574 A CA 1.127 53.124 52.037 -0.067 0.000 0.620 574 A CB -0.395 18.580 19.000 -0.042 0.000 0.821 574 A HN 0.260 nan 8.150 nan 0.000 0.443 575 R N -1.726 118.564 120.500 -0.349 0.000 2.096 575 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 575 R C 0.530 176.360 176.300 -0.783 0.000 1.127 575 R CA 1.646 57.375 56.100 -0.618 0.000 0.968 575 R CB -0.232 29.540 30.300 -0.881 0.000 0.861 575 R HN 0.620 nan 8.270 nan 0.000 0.440 576 Y N -0.853 119.175 120.300 -0.452 0.000 2.681 576 Y HA 0.368 4.918 4.550 -0.000 0.000 0.267 576 Y C 1.509 177.192 175.900 -0.362 0.000 1.166 576 Y CA -0.217 57.587 58.100 -0.492 0.000 1.209 576 Y CB 0.732 38.724 38.460 -0.780 0.000 1.161 576 Y HN 0.150 nan 8.280 nan 0.000 0.534 577 A N 0.889 123.610 122.820 -0.165 0.000 1.948 577 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 577 A C 2.158 179.676 177.584 -0.110 0.000 1.177 577 A CA 2.251 54.221 52.037 -0.111 0.000 0.636 577 A CB -0.530 18.414 19.000 -0.094 0.000 0.815 577 A HN 0.633 nan 8.150 nan 0.000 0.449 578 D N 0.375 120.702 120.400 -0.122 0.000 2.149 578 D HA -0.189 4.451 4.640 -0.000 0.000 0.198 578 D C 1.901 178.120 176.300 -0.135 0.000 0.990 578 D CA 1.458 55.389 54.000 -0.115 0.000 0.839 578 D CB -0.610 40.122 40.800 -0.114 0.000 0.948 578 D HN 0.514 nan 8.370 nan 0.000 0.460 579 L N -0.440 120.666 121.223 -0.194 0.000 2.027 579 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 579 L C 2.777 179.594 176.870 -0.090 0.000 1.074 579 L CA 0.651 55.313 54.840 -0.297 0.000 0.745 579 L CB -0.441 41.205 42.059 -0.689 0.000 0.898 579 L HN 0.000 nan 8.230 nan 0.000 0.433 580 L N -0.471 120.725 121.223 -0.045 0.000 2.093 580 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 580 L C 2.349 179.207 176.870 -0.020 0.000 1.085 580 L CA 1.428 56.281 54.840 0.021 0.000 0.755 580 L CB -0.547 41.517 42.059 0.007 0.000 0.904 580 L HN 0.159 nan 8.230 nan 0.000 0.435 581 L N -1.057 120.132 121.223 -0.057 0.000 2.362 581 L HA -0.162 4.178 4.340 -0.000 0.000 0.219 581 L C 2.574 179.420 176.870 -0.039 0.000 1.134 581 L CA 0.671 55.477 54.840 -0.057 0.000 0.807 581 L CB -0.420 41.598 42.059 -0.068 0.000 0.927 581 L HN 0.227 nan 8.230 nan 0.000 0.447 582 R N -0.147 120.333 120.500 -0.033 0.000 2.127 582 R HA -0.210 4.130 4.340 -0.000 0.000 0.238 582 R C 1.643 177.925 176.300 -0.029 0.000 1.134 582 R CA 1.845 57.927 56.100 -0.029 0.000 0.975 582 R CB -0.199 30.090 30.300 -0.018 0.000 0.865 582 R HN 0.364 nan 8.270 nan 0.000 0.447 583 D N -0.668 119.725 120.400 -0.011 0.000 2.431 583 D HA -0.009 4.631 4.640 -0.000 0.000 0.235 583 D C 1.476 177.785 176.300 0.014 0.000 0.980 583 D CA 0.226 54.225 54.000 -0.003 0.000 0.912 583 D CB 0.285 41.105 40.800 0.033 0.000 1.056 583 D HN -0.075 nan 8.370 nan 0.000 0.494 584 L N 0.752 121.979 121.223 0.005 0.000 2.156 584 L HA 0.156 4.496 4.340 -0.000 0.000 0.208 584 L C 2.350 179.205 176.870 -0.025 0.000 1.095 584 L CA 0.886 55.723 54.840 -0.006 0.000 0.770 584 L CB -0.594 41.436 42.059 -0.047 0.000 0.914 584 L HN 0.006 nan 8.230 nan 0.000 0.439 585 R N 0.037 120.518 120.500 -0.032 0.000 2.140 585 R HA -0.197 4.143 4.340 -0.000 0.000 0.250 585 R C 0.766 177.048 176.300 -0.030 0.000 1.150 585 R CA 1.701 57.780 56.100 -0.035 0.000 0.966 585 R CB 0.085 30.366 30.300 -0.032 0.000 0.869 585 R HN 0.286 nan 8.270 nan 0.000 0.445 586 E N -0.149 120.040 120.200 -0.018 0.000 2.651 586 E HA 0.149 4.499 4.350 -0.000 0.000 0.208 586 E C -0.482 176.107 176.600 -0.019 0.000 0.997 586 E CA 0.033 56.422 56.400 -0.017 0.000 1.020 586 E CB 0.888 30.586 29.700 -0.003 0.000 1.052 586 E HN 0.272 nan 8.360 nan 0.000 0.465 587 R N 0.693 121.178 120.500 -0.025 0.000 2.750 587 R HA 0.459 4.799 4.340 -0.000 0.000 0.281 587 R C -2.703 173.520 176.300 -0.128 0.000 0.972 587 R CA -2.086 53.993 56.100 -0.034 0.000 0.912 587 R CB 1.617 31.953 30.300 0.061 0.000 1.187 587 R HN -0.165 nan 8.270 nan 0.000 0.464 588 P HA 0.049 nan 4.420 nan 0.000 0.271 588 P C -1.128 176.039 177.300 -0.221 0.000 1.218 588 P CA -0.279 62.508 63.100 -0.521 0.000 0.780 588 P CB 0.847 31.690 31.700 -1.430 0.000 0.901 589 V N 2.630 122.490 119.914 -0.089 0.000 2.735 589 V HA 0.479 4.599 4.120 -0.000 0.000 0.310 589 V C -0.685 175.423 176.094 0.023 0.000 1.061 589 V CA -0.362 61.978 62.300 0.067 0.000 0.913 589 V CB 2.192 34.077 31.823 0.102 0.000 1.005 589 V HN 0.439 nan 8.190 nan 0.000 0.428 590 S N 6.571 122.272 115.700 0.002 0.000 2.475 590 S HA 0.710 5.180 4.470 -0.000 0.000 0.298 590 S C -0.632 173.689 174.600 -0.464 0.000 1.119 590 S CA -0.495 57.522 58.200 -0.305 0.000 1.085 590 S CB 1.260 64.197 63.200 -0.438 0.000 1.028 590 S HN 0.622 nan 8.310 nan 0.000 0.489 591 L N 2.345 123.209 121.223 -0.597 0.000 2.322 591 L HA 0.633 4.973 4.340 -0.000 0.000 0.279 591 L C -0.783 175.628 176.870 -0.766 0.000 1.036 591 L CA -0.969 53.515 54.840 -0.593 0.000 0.807 591 L CB 1.273 43.092 42.059 -0.400 0.000 1.226 591 L HN 0.285 nan 8.230 nan 0.000 0.433 592 V N 3.277 122.801 119.914 -0.649 0.000 2.293 592 V HA 0.390 4.510 4.120 -0.000 0.000 0.275 592 V C -0.006 175.907 176.094 -0.302 0.000 1.021 592 V CA -0.529 61.501 62.300 -0.450 0.000 0.815 592 V CB 1.020 32.644 31.823 -0.332 0.000 1.025 592 V HN 0.690 nan 8.190 nan 0.000 0.448 593 R N 2.973 123.360 120.500 -0.188 0.000 2.407 593 R HA 0.694 5.034 4.340 -0.000 0.000 0.303 593 R C 0.424 176.731 176.300 0.012 0.000 0.981 593 R CA -0.442 55.614 56.100 -0.073 0.000 0.905 593 R CB 1.871 32.186 30.300 0.025 0.000 1.099 593 R HN 0.792 nan 8.270 nan 0.000 0.459 594 G N 3.455 112.251 108.800 -0.007 0.000 3.378 594 G HA2 0.188 4.148 3.960 -0.000 0.000 0.332 594 G HA3 0.188 4.148 3.960 -0.000 0.000 0.332 594 G C -1.626 173.276 174.900 0.004 0.000 1.490 594 G CA -1.116 43.990 45.100 0.010 0.000 1.068 594 G HN 0.426 nan 8.290 nan 0.000 0.492 595 P HA -0.058 nan 4.420 nan 0.000 0.221 595 P C 0.088 177.374 177.300 -0.024 0.000 1.145 595 P CA 1.011 64.105 63.100 -0.010 0.000 0.795 595 P CB 0.670 32.360 31.700 -0.016 0.000 0.775 596 D N -0.747 119.643 120.400 -0.016 0.000 2.501 596 D HA 0.278 4.918 4.640 -0.000 0.000 0.224 596 D C 1.102 177.397 176.300 -0.009 0.000 1.202 596 D CA 0.342 54.331 54.000 -0.020 0.000 0.829 596 D CB 1.102 41.890 40.800 -0.020 0.000 1.023 596 D HN 0.150 nan 8.370 nan 0.000 0.499 597 G N 2.041 110.839 108.800 -0.004 0.000 2.760 597 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.246 597 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.246 597 G C 0.882 175.785 174.900 0.004 0.000 1.359 597 G CA -0.243 44.858 45.100 0.001 0.000 0.861 597 G HN 0.262 nan 8.290 nan 0.000 0.541 598 I N -1.688 118.886 120.570 0.006 0.000 2.916 598 I HA 0.250 4.420 4.170 -0.000 0.000 0.267 598 I C 1.964 178.087 176.117 0.010 0.000 1.263 598 I CA 1.833 63.139 61.300 0.009 0.000 1.471 598 I CB -0.403 37.602 38.000 0.009 0.000 1.089 598 I HN 0.740 nan 8.210 nan 0.000 0.468 599 G N 0.955 109.759 108.800 0.006 0.000 2.880 599 G HA2 0.360 4.320 3.960 -0.000 0.000 0.209 599 G HA3 0.360 4.320 3.960 -0.000 0.000 0.209 599 G C 0.728 175.631 174.900 0.005 0.000 1.157 599 G CA 0.352 45.455 45.100 0.006 0.000 0.779 599 G HN 0.567 nan 8.290 nan 0.000 0.539 600 G N -0.301 108.502 108.800 0.005 0.000 2.702 600 G HA2 0.558 4.518 3.960 -0.000 0.000 0.254 600 G HA3 0.558 4.518 3.960 -0.000 0.000 0.254 600 G C -0.819 174.090 174.900 0.014 0.000 1.380 600 G CA -0.489 44.614 45.100 0.005 0.000 1.042 600 G HN 0.191 nan 8.290 nan 0.000 0.557 601 E N -1.218 118.992 120.200 0.017 0.000 2.232 601 E HA 0.612 4.962 4.350 -0.000 0.000 0.265 601 E C -0.438 176.192 176.600 0.051 0.000 1.001 601 E CA -0.403 56.016 56.400 0.032 0.000 0.870 601 E CB 1.796 31.514 29.700 0.029 0.000 1.175 601 E HN 0.253 nan 8.360 nan 0.000 0.407 602 L N 1.594 122.862 121.223 0.076 0.000 2.329 602 L HA 0.487 4.827 4.340 -0.000 0.000 0.279 602 L C -0.842 176.144 176.870 0.194 0.000 1.014 602 L CA -0.979 53.923 54.840 0.103 0.000 0.814 602 L CB 0.845 42.951 42.059 0.078 0.000 1.257 602 L HN 0.395 nan 8.230 nan 0.000 0.424 603 F N 3.454 123.405 119.950 0.001 0.000 2.404 603 F HA 0.398 4.925 4.527 0.000 0.000 0.354 603 F C -0.850 174.957 175.800 0.011 0.000 1.122 603 F CA -1.476 56.533 58.000 0.016 0.000 1.080 603 F CB 1.009 40.001 39.000 -0.013 0.000 1.131 603 F HN 0.205 nan 8.300 nan 0.000 0.471 604 F N 7.105 126.894 119.950 -0.269 0.000 2.350 604 F HA 0.360 4.887 4.527 -0.000 0.000 0.365 604 F C -0.304 175.080 175.800 -0.694 0.000 1.122 604 F CA -0.221 57.534 58.000 -0.408 0.000 1.139 604 F CB 0.404 39.276 39.000 -0.213 0.000 1.220 604 F HN 0.585 nan 8.300 nan 0.000 0.499 605 Q N 5.930 125.116 119.800 -1.024 0.000 2.322 605 Q HA 0.315 4.655 4.340 -0.000 0.000 0.265 605 Q C -0.224 175.448 176.000 -0.546 0.000 0.985 605 Q CA -0.552 54.737 55.803 -0.857 0.000 0.849 605 Q CB 1.657 29.813 28.738 -0.969 0.000 1.274 605 Q HN 0.796 nan 8.270 nan 0.000 0.449 606 K N 1.642 121.832 120.400 -0.349 0.000 2.329 606 K HA 0.146 4.466 4.320 -0.000 0.000 0.198 606 K C -0.285 176.042 176.600 -0.455 0.000 1.085 606 K CA 0.368 56.414 56.287 -0.401 0.000 0.961 606 K CB 0.616 32.805 32.500 -0.517 0.000 0.971 606 K HN 0.603 nan 8.250 nan 0.000 0.502 607 H N -0.880 118.177 119.070 -0.020 0.000 2.731 607 H HA 0.666 5.222 4.556 -0.000 0.000 0.368 607 H C -1.291 174.060 175.328 0.038 0.000 1.168 607 H CA -1.076 54.986 56.048 0.024 0.000 1.181 607 H CB 2.208 32.010 29.762 0.065 0.000 1.743 607 H HN 0.102 nan 8.280 nan 0.000 0.547 608 A N 0.598 123.524 122.820 0.178 0.000 2.465 608 A HA 0.624 4.944 4.320 -0.000 0.000 0.292 608 A C 0.263 177.909 177.584 0.103 0.000 1.041 608 A CA -0.039 52.073 52.037 0.126 0.000 0.718 608 A CB 1.004 20.054 19.000 0.084 0.000 1.266 608 A HN 0.833 nan 8.150 nan 0.000 0.403 609 A N 2.076 124.951 122.820 0.091 0.000 1.903 609 A HA 0.286 4.606 4.320 -0.000 0.000 0.213 609 A C 1.188 178.803 177.584 0.052 0.000 1.185 609 A CA 0.841 52.917 52.037 0.066 0.000 0.628 609 A CB 0.060 19.095 19.000 0.058 0.000 0.830 609 A HN 0.709 nan 8.150 nan 0.000 0.446 610 R N -0.723 119.809 120.500 0.053 0.000 2.711 610 R HA 0.705 5.045 4.340 -0.000 0.000 0.284 610 R C -1.335 174.991 176.300 0.044 0.000 0.968 610 R CA -0.459 55.666 56.100 0.042 0.000 0.924 610 R CB 1.466 31.788 30.300 0.037 0.000 1.162 610 R HN 0.306 nan 8.270 nan 0.000 0.465 611 L N 1.018 122.262 121.223 0.035 0.000 2.230 611 L HA 0.603 4.943 4.340 -0.000 0.000 0.255 611 L C 0.168 177.056 176.870 0.029 0.000 1.039 611 L CA -0.848 54.013 54.840 0.034 0.000 0.846 611 L CB 1.244 43.321 42.059 0.028 0.000 1.419 611 L HN 0.422 nan 8.230 nan 0.000 0.435 612 K N 0.223 120.640 120.400 0.029 0.000 2.744 612 K HA 0.427 4.747 4.320 -0.000 0.000 0.165 612 K C -0.976 175.639 176.600 0.025 0.000 1.171 612 K CA 0.135 56.438 56.287 0.026 0.000 1.150 612 K CB 0.108 32.625 32.500 0.028 0.000 0.862 612 K HN 0.496 nan 8.250 nan 0.000 0.460 613 I N 2.583 123.168 120.570 0.025 0.000 2.661 613 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 613 I C -2.082 174.043 176.117 0.015 0.000 1.189 613 I CA -2.152 59.162 61.300 0.023 0.000 1.123 613 I CB 0.819 38.837 38.000 0.029 0.000 1.709 613 I HN -0.124 nan 8.210 nan 0.000 0.566 614 P HA -0.130 nan 4.420 nan 0.000 0.220 614 P C 0.994 178.295 177.300 0.001 0.000 1.000 614 P CA 1.109 64.213 63.100 0.006 0.000 1.063 614 P CB -0.086 31.617 31.700 0.006 0.000 1.023 615 G N 2.780 111.580 108.800 -0.001 0.000 2.813 615 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.194 615 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.194 615 G C 0.118 175.012 174.900 -0.009 0.000 1.010 615 G CA -0.475 44.620 45.100 -0.007 0.000 0.771 615 G HN 0.544 nan 8.290 nan 0.000 0.485 616 I N 2.549 123.117 120.570 -0.003 0.000 2.634 616 I HA 0.444 4.614 4.170 -0.000 0.000 0.284 616 I C 0.307 176.421 176.117 -0.006 0.000 1.124 616 I CA -0.435 60.862 61.300 -0.005 0.000 1.417 616 I CB 1.137 39.141 38.000 0.007 0.000 1.396 616 I HN -0.045 nan 8.210 nan 0.000 0.571 617 V N 7.599 127.504 119.914 -0.015 0.000 2.439 617 V HA 0.238 4.358 4.120 -0.000 0.000 0.282 617 V C -0.139 175.947 176.094 -0.014 0.000 1.039 617 V CA -0.518 61.772 62.300 -0.016 0.000 0.913 617 V CB 1.323 33.130 31.823 -0.026 0.000 0.983 617 V HN 0.677 nan 8.190 nan 0.000 0.460 618 Q N 4.310 124.108 119.800 -0.004 0.000 2.331 618 Q HA 0.522 4.862 4.340 -0.000 0.000 0.257 618 Q C -0.671 175.329 176.000 0.000 0.000 0.957 618 Q CA -0.338 55.469 55.803 0.006 0.000 0.923 618 Q CB 1.661 30.411 28.738 0.020 0.000 1.212 618 Q HN 0.610 nan 8.270 nan 0.000 0.443 619 L N 1.127 122.346 121.223 -0.007 0.000 2.475 619 L HA 0.154 4.494 4.340 -0.000 0.000 0.253 619 L C 0.464 177.342 176.870 0.013 0.000 1.198 619 L CA -0.620 54.211 54.840 -0.014 0.000 0.814 619 L CB 0.306 42.334 42.059 -0.053 0.000 1.134 619 L HN 0.607 nan 8.230 nan 0.000 0.478 620 D N 1.067 121.473 120.400 0.011 0.000 2.450 620 D HA 0.018 4.658 4.640 -0.000 0.000 0.247 620 D C -1.777 174.550 176.300 0.044 0.000 1.162 620 D CA -1.137 52.878 54.000 0.025 0.000 0.879 620 D CB 1.151 41.964 40.800 0.022 0.000 1.163 620 D HN 0.144 nan 8.370 nan 0.000 0.472 621 P HA -0.103 nan 4.420 nan 0.000 0.219 621 P C 0.828 178.166 177.300 0.064 0.000 1.146 621 P CA 1.360 64.495 63.100 0.059 0.000 0.808 621 P CB 0.082 31.804 31.700 0.038 0.000 0.779 622 A N -0.895 121.956 122.820 0.053 0.000 2.172 622 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 622 A C 1.940 179.572 177.584 0.080 0.000 1.154 622 A CA 0.981 53.052 52.037 0.056 0.000 0.701 622 A CB -1.433 17.594 19.000 0.045 0.000 0.789 622 A HN 0.183 nan 8.150 nan 0.000 0.465 623 L N -1.282 119.996 121.223 0.091 0.000 2.478 623 L HA 0.053 4.393 4.340 -0.000 0.000 0.223 623 L C 0.113 177.093 176.870 0.183 0.000 1.140 623 L CA 0.503 55.416 54.840 0.122 0.000 0.842 623 L CB 0.118 42.227 42.059 0.083 0.000 0.953 623 L HN 0.189 nan 8.230 nan 0.000 0.452 624 D N -1.115 119.395 120.400 0.182 0.000 3.036 624 D HA 0.192 4.832 4.640 -0.000 0.000 0.244 624 D C -2.561 173.857 176.300 0.198 0.000 1.337 624 D CA -1.337 52.813 54.000 0.250 0.000 0.829 624 D CB 1.032 42.055 40.800 0.371 0.000 1.478 624 D HN -0.205 nan 8.370 nan 0.000 0.570 625 P HA 0.273 nan 4.420 nan 0.000 0.265 625 P C 0.955 178.194 177.300 -0.103 0.000 1.187 625 P CA 0.773 63.886 63.100 0.020 0.000 0.766 625 P CB 0.751 32.461 31.700 0.017 0.000 0.820 626 G N 0.415 109.106 108.800 -0.182 0.000 2.141 626 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.242 626 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.242 626 G C 0.026 174.543 174.900 -0.637 0.000 0.982 626 G CA -0.318 44.559 45.100 -0.372 0.000 0.662 626 G HN 0.707 nan 8.290 nan 0.000 0.527 627 H N -0.703 118.272 119.070 -0.158 0.000 2.980 627 H HA 0.461 5.017 4.556 -0.000 0.000 0.367 627 H C -2.493 172.698 175.328 -0.228 0.000 1.206 627 H CA -1.468 54.387 56.048 -0.322 0.000 1.126 627 H CB 1.533 30.799 29.762 -0.826 0.000 1.838 627 H HN 0.089 nan 8.280 nan 0.000 0.552 628 P HA 0.148 nan 4.420 nan 0.000 0.274 628 P C -2.526 174.841 177.300 0.111 0.000 1.260 628 P CA -1.289 61.840 63.100 0.049 0.000 0.793 628 P CB -0.323 31.436 31.700 0.099 0.000 1.048 629 P HA 0.032 nan 4.420 nan 0.000 0.265 629 P C -0.170 177.253 177.300 0.206 0.000 1.187 629 P CA 0.545 63.728 63.100 0.139 0.000 0.766 629 P CB 0.256 32.003 31.700 0.078 0.000 0.820 630 L N 2.313 123.644 121.223 0.180 0.000 2.479 630 L HA 0.287 4.627 4.340 -0.000 0.000 0.248 630 L C 0.481 177.343 176.870 -0.013 0.000 1.205 630 L CA -0.297 54.588 54.840 0.074 0.000 0.817 630 L CB 0.023 42.073 42.059 -0.015 0.000 1.162 630 L HN 0.188 nan 8.230 nan 0.000 0.486 631 L N 0.775 121.954 121.223 -0.074 0.000 2.354 631 L HA 0.569 4.909 4.340 -0.000 0.000 0.269 631 L C -0.612 176.202 176.870 -0.092 0.000 1.005 631 L CA -0.520 54.282 54.840 -0.063 0.000 0.819 631 L CB 1.748 43.781 42.059 -0.044 0.000 1.311 631 L HN 0.515 nan 8.230 nan 0.000 0.423 632 Q N 2.544 122.305 119.800 -0.065 0.000 2.271 632 Q HA 0.541 4.881 4.340 -0.000 0.000 0.268 632 Q C -1.849 174.123 176.000 -0.046 0.000 1.021 632 Q CA -0.488 55.273 55.803 -0.070 0.000 0.802 632 Q CB 2.554 31.241 28.738 -0.085 0.000 1.282 632 Q HN 0.633 nan 8.270 nan 0.000 0.431 633 I N 4.299 124.840 120.570 -0.048 0.000 2.330 633 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 633 I C 0.473 176.549 176.117 -0.068 0.000 1.001 633 I CA -0.364 60.899 61.300 -0.062 0.000 1.193 633 I CB 1.203 39.143 38.000 -0.100 0.000 1.345 633 I HN 0.662 nan 8.210 nan 0.000 0.461 634 R N 3.465 123.930 120.500 -0.058 0.000 2.535 634 R HA 0.216 4.556 4.340 -0.000 0.000 0.323 634 R C -0.180 176.088 176.300 -0.053 0.000 0.979 634 R CA -0.104 55.964 56.100 -0.053 0.000 1.120 634 R CB 0.720 30.995 30.300 -0.041 0.000 1.306 634 R HN 0.690 nan 8.270 nan 0.000 0.540 635 S N -1.679 113.985 115.700 -0.059 0.000 2.607 635 S HA 0.581 5.051 4.470 -0.000 0.000 0.273 635 S C 0.603 175.166 174.600 -0.062 0.000 1.148 635 S CA -0.468 57.699 58.200 -0.054 0.000 0.833 635 S CB 1.893 65.069 63.200 -0.041 0.000 1.130 635 S HN -0.013 nan 8.310 nan 0.000 0.470 636 A N 0.756 123.542 122.820 -0.056 0.000 1.933 636 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 636 A C 1.954 179.517 177.584 -0.035 0.000 1.175 636 A CA 1.817 53.822 52.037 -0.052 0.000 0.628 636 A CB -1.149 17.818 19.000 -0.055 0.000 0.814 636 A HN 0.991 nan 8.150 nan 0.000 0.444 637 E N -0.025 120.157 120.200 -0.030 0.000 2.058 637 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 637 E C 2.109 178.701 176.600 -0.015 0.000 0.997 637 E CA 1.207 57.596 56.400 -0.018 0.000 0.801 637 E CB -0.268 29.422 29.700 -0.016 0.000 0.746 637 E HN 0.533 nan 8.360 nan 0.000 0.450 638 A N 0.852 123.657 122.820 -0.025 0.000 1.930 638 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 638 A C 2.110 179.676 177.584 -0.031 0.000 1.175 638 A CA 1.126 53.150 52.037 -0.022 0.000 0.627 638 A CB -0.579 18.403 19.000 -0.031 0.000 0.815 638 A HN 0.376 nan 8.150 nan 0.000 0.443 639 L N -0.047 121.132 121.223 -0.073 0.000 1.994 639 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 639 L C 2.395 179.245 176.870 -0.034 0.000 1.071 639 L CA 1.969 56.725 54.840 -0.140 0.000 0.745 639 L CB -0.487 41.469 42.059 -0.173 0.000 0.892 639 L HN 0.157 nan 8.230 nan 0.000 0.431 640 V N -0.084 119.836 119.914 0.009 0.000 2.515 640 V HA -0.161 3.959 4.120 -0.000 0.000 0.250 640 V C 2.584 178.703 176.094 0.042 0.000 1.058 640 V CA 1.563 63.891 62.300 0.047 0.000 1.064 640 V CB -1.544 30.309 31.823 0.049 0.000 0.675 640 V HN 0.632 nan 8.190 nan 0.000 0.461 641 G N -0.199 108.619 108.800 0.031 0.000 2.422 641 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 641 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 641 G C 1.752 176.683 174.900 0.052 0.000 1.146 641 G CA 1.008 46.129 45.100 0.035 0.000 0.769 641 G HN 0.597 nan 8.290 nan 0.000 0.547 642 A N 0.166 123.034 122.820 0.080 0.000 1.902 642 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 642 A C 2.581 180.218 177.584 0.090 0.000 1.181 642 A CA 1.752 53.865 52.037 0.126 0.000 0.623 642 A CB -0.553 18.628 19.000 0.302 0.000 0.818 642 A HN 0.251 nan 8.150 nan 0.000 0.443 643 V N 0.246 120.211 119.914 0.084 0.000 2.427 643 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 643 V C 2.736 178.846 176.094 0.027 0.000 1.051 643 V CA 2.256 64.565 62.300 0.015 0.000 1.048 643 V CB -0.750 31.054 31.823 -0.031 0.000 0.666 643 V HN 0.768 nan 8.190 nan 0.000 0.456 644 Q N 0.024 119.849 119.800 0.041 0.000 2.170 644 Q HA -0.161 4.179 4.340 -0.000 0.000 0.203 644 Q C 1.696 177.720 176.000 0.040 0.000 0.976 644 Q CA 1.773 57.602 55.803 0.044 0.000 0.858 644 Q CB -0.266 28.498 28.738 0.043 0.000 0.907 644 Q HN 0.456 nan 8.270 nan 0.000 0.433 645 M N -1.025 118.596 119.600 0.035 0.000 2.530 645 M HA 0.320 4.800 4.480 -0.000 0.000 0.231 645 M C 0.802 177.115 176.300 0.022 0.000 1.180 645 M CA 0.793 56.114 55.300 0.033 0.000 0.985 645 M CB 0.001 32.624 32.600 0.039 0.000 1.623 645 M HN 0.472 nan 8.290 nan 0.000 0.475 646 G N -0.209 108.596 108.800 0.008 0.000 2.195 646 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.224 646 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.224 646 G C 0.254 175.118 174.900 -0.059 0.000 0.990 646 G CA 0.058 45.153 45.100 -0.009 0.000 0.639 646 G HN 0.437 nan 8.290 nan 0.000 0.514 647 S N 0.053 115.692 115.700 -0.102 0.000 2.549 647 S HA 0.536 5.006 4.470 -0.000 0.000 0.283 647 S C 1.493 175.927 174.600 -0.278 0.000 1.320 647 S CA 0.437 58.477 58.200 -0.267 0.000 1.058 647 S CB 1.144 64.112 63.200 -0.387 0.000 0.882 647 S HN 0.346 nan 8.310 nan 0.000 0.498 648 I N 0.991 121.368 120.570 -0.321 0.000 3.812 648 I HA 0.185 4.355 4.170 -0.000 0.000 0.292 648 I C 0.541 176.532 176.117 -0.211 0.000 1.206 648 I CA 0.316 61.511 61.300 -0.176 0.000 1.370 648 I CB 0.293 38.247 38.000 -0.077 0.000 1.328 648 I HN 0.503 nan 8.210 nan 0.000 0.453 649 E N 0.960 120.952 120.200 -0.347 0.000 2.244 649 E HA 0.533 4.883 4.350 -0.000 0.000 0.266 649 E C -1.559 174.711 176.600 -0.550 0.000 0.914 649 E CA -0.650 55.629 56.400 -0.202 0.000 0.794 649 E CB 2.346 32.094 29.700 0.080 0.000 1.210 649 E HN -0.097 nan 8.360 nan 0.000 0.414 650 F N 0.978 121.063 119.950 0.224 0.000 2.507 650 F HA 0.325 4.852 4.527 0.000 0.000 0.328 650 F C -0.061 175.955 175.800 0.360 0.000 1.136 650 F CA -0.577 57.527 58.000 0.175 0.000 0.930 650 F CB 1.342 40.424 39.000 0.136 0.000 1.166 650 F HN 0.320 nan 8.300 nan 0.000 0.436 651 H N 1.057 120.213 119.070 0.143 0.000 2.489 651 H HA 0.515 5.071 4.556 -0.000 0.000 0.343 651 H C -0.392 175.057 175.328 0.200 0.000 1.086 651 H CA -1.028 55.120 56.048 0.165 0.000 1.198 651 H CB 2.127 31.985 29.762 0.161 0.000 1.490 651 H HN 0.602 nan 8.280 nan 0.000 0.504 652 T N -0.350 114.401 114.554 0.328 0.000 2.945 652 T HA 0.218 4.568 4.350 -0.000 0.000 0.286 652 T C -0.034 174.922 174.700 0.426 0.000 1.025 652 T CA -0.957 61.341 62.100 0.330 0.000 1.039 652 T CB 1.348 70.354 68.868 0.230 0.000 1.068 652 T HN 0.328 nan 8.240 nan 0.000 0.497 653 W N 1.063 122.455 121.300 0.153 0.000 2.093 653 W HA 0.336 4.996 4.660 -0.000 0.000 0.352 653 W C 0.944 177.605 176.519 0.236 0.000 1.294 653 W CA -0.758 56.709 57.345 0.204 0.000 1.290 653 W CB -0.225 29.365 29.460 0.217 0.000 1.149 653 W HN 0.618 nan 8.180 nan 0.000 0.606 654 N N 1.267 120.302 118.700 0.558 0.000 2.375 654 N HA 0.346 5.086 4.740 -0.000 0.000 0.220 654 N C -0.667 175.042 175.510 0.331 0.000 1.170 654 N CA 0.110 53.395 53.050 0.392 0.000 0.833 654 N CB -0.044 38.658 38.487 0.358 0.000 1.069 654 N HN 0.337 nan 8.380 nan 0.000 0.479 655 A N -1.083 122.016 122.820 0.465 0.000 2.572 655 A HA 0.752 5.072 4.320 -0.000 0.000 0.295 655 A C -0.497 177.247 177.584 0.265 0.000 1.072 655 A CA -0.555 51.681 52.037 0.332 0.000 0.691 655 A CB 1.165 20.483 19.000 0.531 0.000 1.291 655 A HN 0.052 nan 8.150 nan 0.000 0.404 656 S N 0.166 115.954 115.700 0.148 0.000 2.664 656 S HA 0.480 4.950 4.470 -0.000 0.000 0.304 656 S C 1.176 175.806 174.600 0.049 0.000 1.099 656 S CA -0.706 57.542 58.200 0.079 0.000 1.003 656 S CB 1.247 64.482 63.200 0.057 0.000 1.092 656 S HN 0.611 nan 8.310 nan 0.000 0.525 657 L N 1.292 122.516 121.223 0.002 0.000 2.351 657 L HA -0.202 4.138 4.340 -0.000 0.000 0.220 657 L C 2.501 179.379 176.870 0.012 0.000 1.127 657 L CA 1.092 55.925 54.840 -0.012 0.000 0.786 657 L CB -0.649 41.390 42.059 -0.034 0.000 0.914 657 L HN 0.885 nan 8.230 nan 0.000 0.443 658 A N -0.478 122.353 122.820 0.019 0.000 1.978 658 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 658 A C 1.052 178.652 177.584 0.028 0.000 1.170 658 A CA 1.527 53.574 52.037 0.017 0.000 0.636 658 A CB -0.161 18.846 19.000 0.012 0.000 0.810 658 A HN 0.507 nan 8.150 nan 0.000 0.448 659 N N -1.120 117.609 118.700 0.049 0.000 3.193 659 N HA 0.158 4.898 4.740 -0.000 0.000 0.234 659 N C -0.438 175.156 175.510 0.139 0.000 1.267 659 N CA -0.267 52.827 53.050 0.072 0.000 0.875 659 N CB 0.429 38.938 38.487 0.038 0.000 1.592 659 N HN 0.084 nan 8.380 nan 0.000 0.648 660 L N 1.368 122.716 121.223 0.208 0.000 2.599 660 L HA 0.158 4.498 4.340 -0.000 0.000 0.230 660 L C 0.954 178.193 176.870 0.615 0.000 1.141 660 L CA 0.516 55.602 54.840 0.409 0.000 0.877 660 L CB 0.167 42.431 42.059 0.343 0.000 1.009 660 L HN 0.326 nan 8.230 nan 0.000 0.447 661 E N 0.409 120.843 120.200 0.391 0.000 2.481 661 E HA 0.168 4.518 4.350 -0.000 0.000 0.198 661 E C 0.137 176.821 176.600 0.141 0.000 1.027 661 E CA 0.213 56.871 56.400 0.431 0.000 0.900 661 E CB 0.505 30.359 29.700 0.257 0.000 0.993 661 E HN 0.331 nan 8.360 nan 0.000 0.482 662 R N 1.638 122.102 120.500 -0.060 0.000 2.521 662 R HA 0.257 4.597 4.340 -0.000 0.000 0.295 662 R C -2.620 173.427 176.300 -0.421 0.000 1.183 662 R CA -1.743 54.187 56.100 -0.284 0.000 0.957 662 R CB 2.013 32.233 30.300 -0.133 0.000 1.171 662 R HN -0.077 nan 8.270 nan 0.000 0.494 663 P HA -0.035 nan 4.420 nan 0.000 0.267 663 P C -0.479 176.677 177.300 -0.241 0.000 1.200 663 P CA 0.092 62.780 63.100 -0.688 0.000 0.772 663 P CB 0.805 31.913 31.700 -0.987 0.000 0.855 664 D N 1.921 122.263 120.400 -0.096 0.000 2.424 664 D HA 0.128 4.767 4.640 -0.000 0.000 0.220 664 D C 0.708 177.013 176.300 0.007 0.000 1.150 664 D CA -0.303 53.680 54.000 -0.027 0.000 0.831 664 D CB 0.105 40.909 40.800 0.007 0.000 0.981 664 D HN 0.541 nan 8.370 nan 0.000 0.500 665 R N -1.527 118.991 120.500 0.029 0.000 3.012 665 R HA 0.471 4.811 4.340 -0.000 0.000 0.287 665 R C -1.771 174.623 176.300 0.156 0.000 0.990 665 R CA -1.137 54.989 56.100 0.042 0.000 0.839 665 R CB 0.087 30.412 30.300 0.041 0.000 1.317 665 R HN -0.005 nan 8.270 nan 0.000 0.518 666 F N -0.785 119.205 119.950 0.067 0.000 2.629 666 F HA 0.867 5.394 4.527 -0.000 0.000 0.316 666 F C -1.534 174.316 175.800 0.084 0.000 1.081 666 F CA -1.269 56.784 58.000 0.089 0.000 0.954 666 F CB 1.776 40.837 39.000 0.103 0.000 1.337 666 F HN 0.253 nan 8.300 nan 0.000 0.474 667 V N 2.673 122.760 119.914 0.289 0.000 2.735 667 V HA 0.528 4.648 4.120 -0.000 0.000 0.310 667 V C -0.669 175.544 176.094 0.199 0.000 1.061 667 V CA -0.843 61.533 62.300 0.127 0.000 0.913 667 V CB 1.956 33.803 31.823 0.040 0.000 1.005 667 V HN 0.774 nan 8.190 nan 0.000 0.428 668 L N 3.455 124.754 121.223 0.126 0.000 2.343 668 L HA 0.553 4.893 4.340 -0.000 0.000 0.278 668 L C -1.062 175.842 176.870 0.058 0.000 0.996 668 L CA -0.376 54.526 54.840 0.104 0.000 0.831 668 L CB 1.815 43.947 42.059 0.122 0.000 1.232 668 L HN 0.608 nan 8.230 nan 0.000 0.413 669 D N 4.725 125.127 120.400 0.004 0.000 2.392 669 D HA 0.306 4.946 4.640 -0.000 0.000 0.228 669 D C -0.538 175.789 176.300 0.045 0.000 1.074 669 D CA -0.252 53.791 54.000 0.072 0.000 0.838 669 D CB 1.216 42.017 40.800 0.001 0.000 1.067 669 D HN 0.314 nan 8.370 nan 0.000 0.511 670 L N 3.638 124.935 121.223 0.123 0.000 2.363 670 L HA 0.217 4.557 4.340 -0.000 0.000 0.286 670 L C 0.212 177.156 176.870 0.124 0.000 1.106 670 L CA -0.351 54.554 54.840 0.108 0.000 0.859 670 L CB 0.472 42.609 42.059 0.130 0.000 1.223 670 L HN 0.328 nan 8.230 nan 0.000 0.446 671 D N 6.565 127.040 120.400 0.125 0.000 2.412 671 D HA 0.292 4.932 4.640 -0.000 0.000 0.224 671 D C -2.330 174.071 176.300 0.169 0.000 1.093 671 D CA -1.776 52.325 54.000 0.169 0.000 0.850 671 D CB 1.462 42.401 40.800 0.231 0.000 1.046 671 D HN 0.158 nan 8.370 nan 0.000 0.507 672 P HA 0.176 nan 4.420 nan 0.000 0.280 672 P C -0.284 177.067 177.300 0.086 0.000 1.272 672 P CA -0.635 62.520 63.100 0.092 0.000 0.819 672 P CB 1.136 32.879 31.700 0.073 0.000 1.122 673 D N 1.619 122.055 120.400 0.060 0.000 2.390 673 D HA 0.040 4.680 4.640 -0.000 0.000 0.249 673 D C -1.153 175.178 176.300 0.051 0.000 1.144 673 D CA -1.919 52.109 54.000 0.048 0.000 0.880 673 D CB 0.629 41.445 40.800 0.028 0.000 1.182 673 D HN 0.191 nan 8.370 nan 0.000 0.451 674 P HA -0.086 nan 4.420 nan 0.000 0.234 674 P C 0.225 177.550 177.300 0.042 0.000 1.162 674 P CA 0.557 63.686 63.100 0.048 0.000 0.759 674 P CB 0.223 31.946 31.700 0.038 0.000 0.813 675 A N -1.072 121.770 122.820 0.036 0.000 2.589 675 A HA 0.320 4.640 4.320 -0.000 0.000 0.283 675 A C 0.163 177.765 177.584 0.030 0.000 1.187 675 A CA -0.272 51.783 52.037 0.030 0.000 0.957 675 A CB -0.221 18.791 19.000 0.019 0.000 1.175 675 A HN 0.142 nan 8.150 nan 0.000 0.532 676 L N 1.263 122.509 121.223 0.038 0.000 2.289 676 L HA 0.578 4.918 4.340 -0.000 0.000 0.285 676 L C -2.511 174.390 176.870 0.053 0.000 1.049 676 L CA -1.905 52.951 54.840 0.027 0.000 0.804 676 L CB 0.666 42.732 42.059 0.010 0.000 1.195 676 L HN -0.012 nan 8.230 nan 0.000 0.428 677 P HA -0.091 nan 4.420 nan 0.000 0.266 677 P C 0.289 177.651 177.300 0.104 0.000 1.195 677 P CA 0.094 63.238 63.100 0.073 0.000 0.768 677 P CB 0.312 32.033 31.700 0.034 0.000 0.838 678 W N 4.460 125.749 121.300 -0.018 0.000 2.342 678 W HA -0.203 4.457 4.660 0.000 0.000 0.297 678 W C 1.469 177.979 176.519 -0.015 0.000 1.213 678 W CA 1.297 58.632 57.345 -0.017 0.000 1.251 678 W CB -0.077 29.371 29.460 -0.021 0.000 1.136 678 W HN 0.404 nan 8.180 nan 0.000 0.526 679 K N 0.479 120.837 120.400 -0.070 0.000 2.211 679 K HA -0.214 4.106 4.320 -0.000 0.000 0.204 679 K C 2.108 178.566 176.600 -0.236 0.000 1.047 679 K CA 1.131 57.316 56.287 -0.170 0.000 0.935 679 K CB -0.114 32.362 32.500 -0.039 0.000 0.728 679 K HN -0.053 nan 8.250 nan 0.000 0.452 680 R N 0.197 120.580 120.500 -0.196 0.000 2.081 680 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 680 R C 2.170 178.302 176.300 -0.279 0.000 1.131 680 R CA 1.346 57.327 56.100 -0.199 0.000 0.960 680 R CB -0.620 29.594 30.300 -0.144 0.000 0.856 680 R HN 0.304 nan 8.270 nan 0.000 0.436 681 M N 0.804 120.169 119.600 -0.392 0.000 2.132 681 M HA -0.052 4.428 4.480 -0.000 0.000 0.263 681 M C 1.973 177.983 176.300 -0.483 0.000 1.065 681 M CA 1.492 56.516 55.300 -0.459 0.000 1.122 681 M CB -0.370 31.828 32.600 -0.671 0.000 1.365 681 M HN 0.028 nan 8.290 nan 0.000 0.411 682 L N -0.465 120.379 121.223 -0.633 0.000 2.017 682 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 682 L C 2.281 179.035 176.870 -0.194 0.000 1.073 682 L CA 1.682 56.282 54.840 -0.400 0.000 0.745 682 L CB -0.959 40.884 42.059 -0.359 0.000 0.894 682 L HN 0.368 nan 8.230 nan 0.000 0.432 683 E N 0.207 120.300 120.200 -0.178 0.000 2.077 683 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 683 E C 2.304 178.874 176.600 -0.050 0.000 0.989 683 E CA 1.107 57.450 56.400 -0.096 0.000 0.800 683 E CB -0.201 29.439 29.700 -0.101 0.000 0.746 683 E HN 0.498 nan 8.360 nan 0.000 0.452 684 A N 0.983 123.746 122.820 -0.096 0.000 1.933 684 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 684 A C 2.350 180.051 177.584 0.195 0.000 1.175 684 A CA 1.772 53.825 52.037 0.026 0.000 0.628 684 A CB -0.759 18.135 19.000 -0.178 0.000 0.814 684 A HN 0.166 nan 8.150 nan 0.000 0.444 685 T N -0.112 114.472 114.554 0.050 0.000 2.777 685 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 685 T C 2.094 176.830 174.700 0.060 0.000 1.040 685 T CA 1.408 63.543 62.100 0.059 0.000 1.141 685 T CB -0.216 68.655 68.868 0.006 0.000 0.868 685 T HN 0.456 nan 8.240 nan 0.000 0.444 686 Q N 0.810 120.632 119.800 0.037 0.000 2.050 686 Q HA 0.015 4.355 4.340 -0.000 0.000 0.202 686 Q C 2.522 178.554 176.000 0.054 0.000 0.980 686 Q CA 1.143 56.968 55.803 0.036 0.000 0.840 686 Q CB -0.660 28.089 28.738 0.019 0.000 0.898 686 Q HN 0.492 nan 8.270 nan 0.000 0.424 687 L N 0.421 121.700 121.223 0.093 0.000 2.083 687 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 687 L C 2.503 179.415 176.870 0.069 0.000 1.083 687 L CA 1.009 55.919 54.840 0.116 0.000 0.752 687 L CB -0.391 41.808 42.059 0.233 0.000 0.899 687 L HN 0.103 nan 8.230 nan 0.000 0.433 688 S N -0.014 115.730 115.700 0.073 0.000 2.368 688 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 688 S C 1.966 176.558 174.600 -0.013 0.000 1.030 688 S CA 1.133 59.317 58.200 -0.026 0.000 0.999 688 S CB -0.269 62.929 63.200 -0.003 0.000 0.844 688 S HN 0.284 nan 8.310 nan 0.000 0.459 689 L N 1.043 122.272 121.223 0.009 0.000 2.083 689 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 689 L C 2.653 179.519 176.870 -0.007 0.000 1.083 689 L CA 1.099 55.935 54.840 -0.005 0.000 0.752 689 L CB -1.059 41.000 42.059 0.000 0.000 0.899 689 L HN 0.297 nan 8.230 nan 0.000 0.433 690 T N 0.251 114.808 114.554 0.006 0.000 2.746 690 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 690 T C 1.810 176.512 174.700 0.003 0.000 1.039 690 T CA 1.515 63.620 62.100 0.007 0.000 1.142 690 T CB -0.265 68.614 68.868 0.019 0.000 0.866 690 T HN 0.149 nan 8.240 nan 0.000 0.444 691 L N 0.978 122.201 121.223 -0.001 0.000 2.046 691 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 691 L C 2.110 178.971 176.870 -0.014 0.000 1.077 691 L CA 1.560 56.399 54.840 -0.002 0.000 0.747 691 L CB -0.776 41.277 42.059 -0.010 0.000 0.896 691 L HN 0.246 nan 8.230 nan 0.000 0.432 692 L N -0.543 120.673 121.223 -0.013 0.000 2.131 692 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 692 L C 2.199 179.066 176.870 -0.004 0.000 1.092 692 L CA 1.166 56.007 54.840 0.001 0.000 0.759 692 L CB -0.816 41.239 42.059 -0.006 0.000 0.903 692 L HN 0.314 nan 8.230 nan 0.000 0.435 693 D N 0.049 120.440 120.400 -0.014 0.000 2.117 693 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 693 D C 2.051 178.347 176.300 -0.007 0.000 0.982 693 D CA 1.090 55.081 54.000 -0.016 0.000 0.828 693 D CB -0.057 40.734 40.800 -0.015 0.000 0.967 693 D HN 0.438 nan 8.370 nan 0.000 0.464 694 E N 0.447 120.645 120.200 -0.004 0.000 2.110 694 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 694 E C 2.255 178.852 176.600 -0.005 0.000 0.988 694 E CA 0.476 56.874 56.400 -0.004 0.000 0.804 694 E CB -0.083 29.616 29.700 -0.001 0.000 0.745 694 E HN 0.292 nan 8.360 nan 0.000 0.458 695 L N -0.415 120.808 121.223 -0.000 0.000 2.291 695 L HA 0.043 4.383 4.340 -0.000 0.000 0.214 695 L C 1.434 178.322 176.870 0.030 0.000 1.120 695 L CA 0.606 55.459 54.840 0.022 0.000 0.799 695 L CB -0.233 41.862 42.059 0.061 0.000 0.925 695 L HN 0.331 nan 8.230 nan 0.000 0.446 696 G N 0.703 109.511 108.800 0.015 0.000 2.142 696 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.225 696 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.225 696 G C -0.170 174.733 174.900 0.004 0.000 1.015 696 G CA -0.348 44.754 45.100 0.004 0.000 0.716 696 G HN 0.188 nan 8.290 nan 0.000 0.508 697 L N -0.156 121.074 121.223 0.012 0.000 2.313 697 L HA 0.652 4.992 4.340 -0.000 0.000 0.283 697 L C 0.656 177.487 176.870 -0.066 0.000 1.013 697 L CA -1.332 53.510 54.840 0.003 0.000 0.816 697 L CB 1.681 43.793 42.059 0.088 0.000 1.236 697 L HN 0.150 nan 8.230 nan 0.000 0.419 698 R N 2.846 123.278 120.500 -0.113 0.000 2.340 698 R HA 0.651 4.991 4.340 -0.000 0.000 0.300 698 R C -0.753 175.350 176.300 -0.329 0.000 1.069 698 R CA 0.063 56.025 56.100 -0.230 0.000 0.984 698 R CB 1.058 31.233 30.300 -0.208 0.000 1.003 698 R HN 0.691 nan 8.270 nan 0.000 0.459 699 A N 4.189 126.733 122.820 -0.461 0.000 2.380 699 A HA 0.728 5.048 4.320 -0.000 0.000 0.315 699 A C -1.478 175.656 177.584 -0.751 0.000 1.101 699 A CA -0.648 51.131 52.037 -0.429 0.000 0.771 699 A CB 0.895 19.759 19.000 -0.227 0.000 1.287 699 A HN 0.624 nan 8.150 nan 0.000 0.436 700 F N 0.960 120.720 119.950 -0.317 0.000 2.477 700 F HA 0.512 5.038 4.527 -0.000 0.000 0.335 700 F C -0.056 175.663 175.800 -0.135 0.000 1.130 700 F CA -0.293 57.415 58.000 -0.487 0.000 0.948 700 F CB 1.774 39.996 39.000 -1.296 0.000 1.154 700 F HN 0.376 nan 8.300 nan 0.000 0.439 701 L N 4.715 126.135 121.223 0.329 0.000 2.343 701 L HA 0.610 4.950 4.340 -0.000 0.000 0.275 701 L C -0.589 176.629 176.870 0.581 0.000 1.056 701 L CA -0.625 54.457 54.840 0.404 0.000 0.804 701 L CB 1.723 43.927 42.059 0.241 0.000 1.203 701 L HN 0.670 nan 8.230 nan 0.000 0.440 702 K N 0.241 120.877 120.400 0.393 0.000 2.546 702 K HA 0.489 4.809 4.320 -0.000 0.000 0.264 702 K C -0.882 175.765 176.600 0.077 0.000 0.937 702 K CA -0.856 55.528 56.287 0.161 0.000 0.833 702 K CB 1.583 34.109 32.500 0.043 0.000 1.378 702 K HN 0.500 nan 8.250 nan 0.000 0.432 703 T N -0.963 113.612 114.554 0.035 0.000 2.898 703 T HA 0.060 4.410 4.350 -0.000 0.000 0.301 703 T C 1.187 175.794 174.700 -0.155 0.000 1.049 703 T CA 0.013 62.135 62.100 0.037 0.000 1.095 703 T CB 1.150 70.116 68.868 0.163 0.000 0.976 703 T HN 0.731 nan 8.240 nan 0.000 0.539 704 S N 0.721 116.256 115.700 -0.275 0.000 2.470 704 S HA 0.305 4.775 4.470 -0.000 0.000 0.225 704 S C 1.989 176.509 174.600 -0.134 0.000 1.006 704 S CA 0.373 58.294 58.200 -0.465 0.000 0.934 704 S CB -0.817 62.091 63.200 -0.487 0.000 0.778 704 S HN 2.042 nan 8.310 nan 0.000 0.517 705 G N 0.072 108.841 108.800 -0.052 0.000 2.175 705 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.244 705 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.244 705 G C 0.584 175.485 174.900 0.001 0.000 0.982 705 G CA 0.166 45.264 45.100 -0.005 0.000 0.641 705 G HN 1.048 nan 8.290 nan 0.000 0.527 706 G N -0.467 108.335 108.800 0.003 0.000 2.694 706 G HA2 0.540 4.500 3.960 -0.000 0.000 0.212 706 G HA3 0.540 4.500 3.960 -0.000 0.000 0.212 706 G C 0.945 175.870 174.900 0.041 0.000 2.030 706 G CA 0.829 45.946 45.100 0.028 0.000 0.731 706 G HN 0.385 nan 8.290 nan 0.000 0.795 707 K N -0.540 119.908 120.400 0.080 0.000 2.474 707 K HA 0.304 4.624 4.320 -0.000 0.000 0.204 707 K C 0.927 177.650 176.600 0.204 0.000 1.220 707 K CA 0.290 56.656 56.287 0.132 0.000 0.966 707 K CB 1.636 34.205 32.500 0.116 0.000 1.049 707 K HN 0.367 nan 8.250 nan 0.000 0.554 708 G N 0.461 109.350 108.800 0.147 0.000 3.016 708 G HA2 0.575 4.535 3.960 -0.000 0.000 0.270 708 G HA3 0.575 4.535 3.960 -0.000 0.000 0.270 708 G C -0.778 174.176 174.900 0.090 0.000 1.352 708 G CA -0.564 44.623 45.100 0.146 0.000 1.060 708 G HN -0.189 nan 8.290 nan 0.000 0.538 709 M N 0.235 119.895 119.600 0.101 0.000 2.508 709 M HA 0.408 4.888 4.480 -0.000 0.000 0.327 709 M C -0.919 175.501 176.300 0.200 0.000 1.160 709 M CA -0.562 54.791 55.300 0.089 0.000 0.980 709 M CB 1.646 34.311 32.600 0.107 0.000 1.693 709 M HN 0.574 nan 8.290 nan 0.000 0.452 710 H N 1.878 121.027 119.070 0.131 0.000 2.469 710 H HA 0.631 5.187 4.556 -0.000 0.000 0.342 710 H C -1.003 174.408 175.328 0.138 0.000 1.115 710 H CA -0.766 55.357 56.048 0.125 0.000 1.204 710 H CB 2.130 31.975 29.762 0.138 0.000 1.492 710 H HN 0.447 nan 8.280 nan 0.000 0.499 711 L N 4.463 125.811 121.223 0.207 0.000 2.319 711 L HA 0.269 4.609 4.340 -0.000 0.000 0.281 711 L C -1.209 175.668 176.870 0.012 0.000 1.005 711 L CA -0.790 54.109 54.840 0.098 0.000 0.828 711 L CB 1.194 43.283 42.059 0.051 0.000 1.227 711 L HN 0.316 nan 8.230 nan 0.000 0.415 712 L N 4.829 126.040 121.223 -0.021 0.000 2.296 712 L HA 0.505 4.845 4.340 -0.000 0.000 0.286 712 L C -0.335 176.423 176.870 -0.185 0.000 1.023 712 L CA -0.279 54.506 54.840 -0.092 0.000 0.812 712 L CB 1.891 43.926 42.059 -0.041 0.000 1.223 712 L HN 0.180 nan 8.230 nan 0.000 0.421 713 V N 5.489 125.135 119.914 -0.447 0.000 2.349 713 V HA 0.407 4.527 4.120 -0.000 0.000 0.284 713 V C -2.208 173.640 176.094 -0.411 0.000 1.014 713 V CA -1.735 60.239 62.300 -0.542 0.000 0.826 713 V CB 1.484 32.657 31.823 -1.083 0.000 1.009 713 V HN 0.576 nan 8.190 nan 0.000 0.431 714 P HA 0.350 nan 4.420 nan 0.000 0.269 714 P C -0.806 176.406 177.300 -0.146 0.000 1.215 714 P CA 0.062 62.987 63.100 -0.292 0.000 0.780 714 P CB 0.662 32.030 31.700 -0.554 0.000 0.898 715 L N 1.009 122.187 121.223 -0.075 0.000 2.472 715 L HA 0.335 4.675 4.340 -0.000 0.000 0.260 715 L C 0.209 177.062 176.870 -0.028 0.000 0.963 715 L CA -0.859 53.981 54.840 0.001 0.000 0.829 715 L CB 2.262 44.388 42.059 0.111 0.000 1.348 715 L HN 0.292 nan 8.230 nan 0.000 0.408 716 E N 1.507 121.682 120.200 -0.041 0.000 2.398 716 E HA 0.128 4.478 4.350 -0.000 0.000 0.263 716 E C -0.377 176.137 176.600 -0.145 0.000 1.046 716 E CA -0.326 56.019 56.400 -0.093 0.000 0.908 716 E CB 0.694 30.329 29.700 -0.108 0.000 0.963 716 E HN 0.330 nan 8.360 nan 0.000 0.431 717 R N 2.887 123.305 120.500 -0.137 0.000 3.688 717 R HA 0.073 4.413 4.340 -0.000 0.000 0.194 717 R C 0.612 176.779 176.300 -0.221 0.000 1.677 717 R CA 0.307 56.313 56.100 -0.156 0.000 1.351 717 R CB 0.016 30.257 30.300 -0.098 0.000 1.338 717 R HN 0.330 nan 8.270 nan 0.000 0.731 718 R N -0.242 120.014 120.500 -0.407 0.000 2.521 718 R HA 0.141 4.481 4.340 -0.000 0.000 0.289 718 R C -0.020 175.973 176.300 -0.512 0.000 0.936 718 R CA -0.081 55.732 56.100 -0.477 0.000 1.089 718 R CB 0.747 30.703 30.300 -0.573 0.000 1.348 718 R HN 0.394 nan 8.270 nan 0.000 0.536 719 H N -0.829 118.176 119.070 -0.110 0.000 2.670 719 H HA 0.447 5.003 4.556 -0.000 0.000 0.361 719 H C 0.261 175.514 175.328 -0.125 0.000 1.169 719 H CA -0.783 55.199 56.048 -0.111 0.000 1.198 719 H CB 1.608 31.289 29.762 -0.134 0.000 1.700 719 H HN 0.083 nan 8.280 nan 0.000 0.542 720 G N -0.618 108.216 108.800 0.057 0.000 2.502 720 G HA2 0.163 4.123 3.960 -0.000 0.000 0.305 720 G HA3 0.163 4.123 3.960 -0.000 0.000 0.305 720 G C 0.077 174.996 174.900 0.032 0.000 1.190 720 G CA -0.781 44.339 45.100 0.034 0.000 0.933 720 G HN 0.689 nan 8.290 nan 0.000 0.503 721 W N -0.677 120.668 121.300 0.075 0.000 2.335 721 W HA -0.050 4.610 4.660 0.000 0.000 0.311 721 W C 2.252 178.800 176.519 0.048 0.000 1.213 721 W CA 1.319 58.703 57.345 0.065 0.000 1.274 721 W CB 0.097 29.586 29.460 0.049 0.000 1.148 721 W HN 0.447 nan 8.180 nan 0.000 0.498 722 D N -0.242 120.322 120.400 0.274 0.000 2.144 722 D HA -0.201 4.439 4.640 -0.000 0.000 0.199 722 D C 1.822 178.181 176.300 0.099 0.000 0.984 722 D CA 1.524 55.621 54.000 0.162 0.000 0.834 722 D CB -0.575 40.297 40.800 0.120 0.000 0.955 722 D HN 0.362 nan 8.370 nan 0.000 0.465 723 E N 0.649 120.895 120.200 0.076 0.000 2.058 723 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 723 E C 2.143 178.726 176.600 -0.027 0.000 0.997 723 E CA 0.828 57.238 56.400 0.016 0.000 0.801 723 E CB 0.230 29.937 29.700 0.013 0.000 0.746 723 E HN 0.015 nan 8.360 nan 0.000 0.450 724 V N 1.328 121.232 119.914 -0.017 0.000 2.358 724 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 724 V C 2.505 178.595 176.094 -0.006 0.000 1.047 724 V CA 1.986 64.256 62.300 -0.051 0.000 1.035 724 V CB -0.493 31.323 31.823 -0.012 0.000 0.658 724 V HN 0.254 nan 8.190 nan 0.000 0.452 725 K N 0.024 120.471 120.400 0.080 0.000 2.057 725 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 725 K C 1.803 178.408 176.600 0.008 0.000 1.049 725 K CA 1.833 58.180 56.287 0.100 0.000 0.931 725 K CB -0.201 32.402 32.500 0.172 0.000 0.714 725 K HN 0.437 nan 8.250 nan 0.000 0.440 726 D N 0.061 120.458 120.400 -0.005 0.000 2.178 726 D HA -0.159 4.480 4.640 -0.000 0.000 0.202 726 D C 1.635 177.860 176.300 -0.125 0.000 0.974 726 D CA 0.807 54.768 54.000 -0.066 0.000 0.841 726 D CB -0.190 40.594 40.800 -0.027 0.000 0.953 726 D HN 0.202 nan 8.370 nan 0.000 0.478 727 F N 1.889 121.675 119.950 -0.275 0.000 2.113 727 F HA -0.091 4.436 4.527 -0.000 0.000 0.297 727 F C 2.261 177.784 175.800 -0.461 0.000 1.103 727 F CA 1.376 59.158 58.000 -0.364 0.000 1.248 727 F CB -0.296 38.441 39.000 -0.438 0.000 0.999 727 F HN -0.074 nan 8.300 nan 0.000 0.475 728 A N -0.185 122.334 122.820 -0.501 0.000 1.933 728 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 728 A C 2.237 179.564 177.584 -0.428 0.000 1.175 728 A CA 1.781 53.489 52.037 -0.549 0.000 0.628 728 A CB -1.057 17.781 19.000 -0.270 0.000 0.814 728 A HN 0.615 nan 8.150 nan 0.000 0.444 729 Q N -0.573 118.927 119.800 -0.501 0.000 2.119 729 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 729 Q C 2.114 177.775 176.000 -0.565 0.000 0.972 729 Q CA 1.435 56.698 55.803 -0.900 0.000 0.847 729 Q CB -0.343 27.804 28.738 -0.985 0.000 0.903 729 Q HN 0.600 nan 8.270 nan 0.000 0.433 730 A N 0.700 123.248 122.820 -0.454 0.000 1.933 730 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 730 A C 1.955 179.320 177.584 -0.365 0.000 1.175 730 A CA 1.211 53.027 52.037 -0.368 0.000 0.628 730 A CB -0.569 18.210 19.000 -0.369 0.000 0.814 730 A HN 0.489 nan 8.150 nan 0.000 0.444 731 I N -0.926 119.353 120.570 -0.485 0.000 2.202 731 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 731 I C 2.847 178.824 176.117 -0.233 0.000 1.091 731 I CA 1.445 62.518 61.300 -0.377 0.000 1.368 731 I CB -0.303 37.446 38.000 -0.418 0.000 1.058 731 I HN 0.424 nan 8.210 nan 0.000 0.410 732 S N 0.470 116.028 115.700 -0.236 0.000 2.359 732 S HA -0.269 4.201 4.470 -0.000 0.000 0.224 732 S C 2.019 176.557 174.600 -0.103 0.000 1.035 732 S CA 1.687 59.799 58.200 -0.146 0.000 1.018 732 S CB -0.208 62.963 63.200 -0.049 0.000 0.876 732 S HN 0.449 nan 8.310 nan 0.000 0.448 733 Q N -1.003 118.723 119.800 -0.124 0.000 2.167 733 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 733 Q C 2.063 178.037 176.000 -0.044 0.000 0.970 733 Q CA 1.608 57.372 55.803 -0.066 0.000 0.855 733 Q CB -0.296 28.387 28.738 -0.092 0.000 0.911 733 Q HN 0.758 nan 8.270 nan 0.000 0.438 734 H N 0.847 119.817 119.070 -0.167 0.000 2.321 734 H HA -0.060 4.496 4.556 -0.000 0.000 0.300 734 H C 1.810 177.053 175.328 -0.142 0.000 1.087 734 H CA 1.481 57.439 56.048 -0.150 0.000 1.319 734 H CB -0.095 29.555 29.762 -0.186 0.000 1.379 734 H HN 0.099 nan 8.280 nan 0.000 0.501 735 L N -0.439 120.662 121.223 -0.203 0.000 2.083 735 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 735 L C 2.758 179.553 176.870 -0.125 0.000 1.083 735 L CA 1.023 55.653 54.840 -0.350 0.000 0.752 735 L CB -0.548 41.021 42.059 -0.816 0.000 0.899 735 L HN 0.410 nan 8.230 nan 0.000 0.433 736 A N -0.157 122.642 122.820 -0.035 0.000 1.969 736 A HA -0.201 4.118 4.320 -0.000 0.000 0.218 736 A C 2.422 180.024 177.584 0.030 0.000 1.169 736 A CA 1.456 53.548 52.037 0.092 0.000 0.635 736 A CB -0.457 18.607 19.000 0.105 0.000 0.810 736 A HN 0.338 nan 8.150 nan 0.000 0.445 737 R N -0.404 120.068 120.500 -0.048 0.000 2.073 737 R HA 0.050 4.390 4.340 -0.000 0.000 0.229 737 R C 1.830 178.080 176.300 -0.084 0.000 1.120 737 R CA 1.237 57.298 56.100 -0.065 0.000 0.967 737 R CB -0.292 29.953 30.300 -0.092 0.000 0.862 737 R HN 0.498 nan 8.270 nan 0.000 0.436 738 L N -0.296 120.835 121.223 -0.153 0.000 2.131 738 L HA 0.036 4.376 4.340 -0.000 0.000 0.206 738 L C 0.992 177.847 176.870 -0.024 0.000 1.087 738 L CA 0.903 55.667 54.840 -0.127 0.000 0.767 738 L CB 0.112 42.036 42.059 -0.226 0.000 0.917 738 L HN 0.213 nan 8.230 nan 0.000 0.441 739 M N 0.170 119.800 119.600 0.051 0.000 2.693 739 M HA 0.203 4.683 4.480 -0.000 0.000 0.224 739 M C -1.809 174.570 176.300 0.133 0.000 1.149 739 M CA -1.179 54.190 55.300 0.116 0.000 0.622 739 M CB 1.483 34.219 32.600 0.227 0.000 1.443 739 M HN -0.222 nan 8.290 nan 0.000 0.431 740 P HA -0.225 nan 4.420 nan 0.000 0.219 740 P C 0.866 178.187 177.300 0.035 0.000 1.146 740 P CA 1.601 64.738 63.100 0.063 0.000 0.808 740 P CB 0.032 31.752 31.700 0.033 0.000 0.779 741 E N 0.778 120.980 120.200 0.004 0.000 2.347 741 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 741 E C 1.824 178.374 176.600 -0.083 0.000 1.008 741 E CA 0.802 57.185 56.400 -0.029 0.000 0.852 741 E CB -0.520 29.161 29.700 -0.032 0.000 0.783 741 E HN 0.305 nan 8.360 nan 0.000 0.505 742 R N -1.091 119.326 120.500 -0.139 0.000 2.191 742 R HA 0.272 4.612 4.340 -0.000 0.000 0.196 742 R C 0.052 176.037 176.300 -0.525 0.000 0.991 742 R CA 0.184 56.048 56.100 -0.393 0.000 1.075 742 R CB 0.444 30.373 30.300 -0.619 0.000 1.040 742 R HN 0.022 nan 8.270 nan 0.000 0.526 743 F N -0.446 119.514 119.950 0.017 0.000 2.538 743 F HA 0.451 4.978 4.527 -0.000 0.000 0.325 743 F C 0.116 175.959 175.800 0.072 0.000 1.066 743 F CA -0.934 57.092 58.000 0.043 0.000 0.946 743 F CB 2.081 41.096 39.000 0.024 0.000 1.199 743 F HN -0.288 nan 8.300 nan 0.000 0.473 744 S N 0.383 116.300 115.700 0.361 0.000 2.536 744 S HA 0.768 5.238 4.470 -0.000 0.000 0.287 744 S C -0.196 174.670 174.600 0.443 0.000 1.101 744 S CA -0.166 58.217 58.200 0.305 0.000 0.950 744 S CB 1.596 64.943 63.200 0.246 0.000 1.056 744 S HN 0.815 nan 8.310 nan 0.000 0.481 745 A N 3.508 126.542 122.820 0.356 0.000 2.503 745 A HA 0.559 4.879 4.320 -0.000 0.000 0.263 745 A C -0.344 177.565 177.584 0.541 0.000 1.258 745 A CA -0.099 52.209 52.037 0.452 0.000 0.936 745 A CB 0.158 19.284 19.000 0.209 0.000 1.070 745 A HN 0.653 nan 8.150 nan 0.000 0.522 746 V N 1.873 121.947 119.914 0.267 0.000 2.448 746 V HA 0.379 4.499 4.120 -0.000 0.000 0.295 746 V C 0.673 176.365 176.094 -0.670 0.000 1.025 746 V CA -0.419 61.860 62.300 -0.035 0.000 0.859 746 V CB 1.426 33.228 31.823 -0.034 0.000 0.988 746 V HN 0.540 nan 8.190 nan 0.000 0.431 747 S N 3.505 118.678 115.700 -0.879 0.000 2.589 747 S HA 0.670 5.140 4.470 -0.000 0.000 0.265 747 S C 0.393 174.630 174.600 -0.606 0.000 1.342 747 S CA 0.295 57.746 58.200 -1.249 0.000 1.005 747 S CB 1.097 63.962 63.200 -0.558 0.000 0.909 747 S HN 2.438 nan 8.310 nan 0.000 0.555 748 G N 1.675 110.202 108.800 -0.455 0.000 3.225 748 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.686 748 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.686 748 G C -1.634 173.164 174.900 -0.170 0.000 1.105 748 G CA -0.378 44.586 45.100 -0.227 0.000 0.831 748 G HN 0.547 nan 8.290 nan 0.000 0.578 749 P HA -0.153 nan 4.420 nan 0.000 0.219 749 P C 1.455 178.729 177.300 -0.044 0.000 1.146 749 P CA 1.005 64.078 63.100 -0.045 0.000 0.808 749 P CB 0.126 31.815 31.700 -0.019 0.000 0.779 750 R N -0.405 120.062 120.500 -0.055 0.000 2.339 750 R HA 0.036 4.376 4.340 -0.000 0.000 0.199 750 R C 0.713 176.984 176.300 -0.049 0.000 1.018 750 R CA 0.665 56.739 56.100 -0.043 0.000 1.036 750 R CB -0.535 29.741 30.300 -0.040 0.000 0.899 750 R HN 0.340 nan 8.270 nan 0.000 0.473 751 N N 0.198 118.853 118.700 -0.075 0.000 2.235 751 N HA 0.045 4.785 4.740 -0.000 0.000 0.231 751 N C -0.047 175.437 175.510 -0.042 0.000 1.177 751 N CA -0.157 52.850 53.050 -0.072 0.000 0.874 751 N CB 0.741 39.154 38.487 -0.122 0.000 1.097 751 N HN 0.145 nan 8.380 nan 0.000 0.518 752 R N -1.108 119.380 120.500 -0.021 0.000 2.559 752 R HA 0.258 4.598 4.340 -0.000 0.000 0.448 752 R C -1.121 175.191 176.300 0.020 0.000 0.953 752 R CA -0.378 55.738 56.100 0.026 0.000 1.086 752 R CB -0.411 29.932 30.300 0.071 0.000 1.491 752 R HN -0.171 nan 8.270 nan 0.000 0.597 753 V N 1.946 121.863 119.914 0.005 0.000 2.493 753 V HA 0.230 4.350 4.120 -0.000 0.000 0.292 753 V C 1.503 177.598 176.094 0.001 0.000 1.016 753 V CA 1.494 63.795 62.300 0.003 0.000 1.097 753 V CB 0.642 32.464 31.823 -0.003 0.000 0.947 753 V HN 0.829 nan 8.190 nan 0.000 0.479 754 G N 3.893 112.693 108.800 0.000 0.000 2.155 754 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 754 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 754 G C 0.158 175.043 174.900 -0.024 0.000 0.983 754 G CA 0.770 45.863 45.100 -0.010 0.000 0.676 754 G HN 0.883 nan 8.290 nan 0.000 0.528 755 K N -1.374 119.018 120.400 -0.014 0.000 2.175 755 K HA 0.856 5.176 4.320 -0.000 0.000 0.257 755 K C -0.826 175.773 176.600 -0.003 0.000 1.026 755 K CA -1.341 54.924 56.287 -0.038 0.000 0.866 755 K CB 1.341 33.824 32.500 -0.027 0.000 1.474 755 K HN 0.172 nan 8.250 nan 0.000 0.442 756 I N 1.353 121.919 120.570 -0.008 0.000 2.436 756 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 756 I C -1.164 175.110 176.117 0.261 0.000 1.010 756 I CA -0.964 60.388 61.300 0.087 0.000 1.098 756 I CB 1.641 39.640 38.000 -0.001 0.000 1.266 756 I HN 0.478 nan 8.210 nan 0.000 0.434 757 F N 7.672 127.692 119.950 0.115 0.000 2.420 757 F HA 0.390 4.917 4.527 -0.000 0.000 0.352 757 F C -0.141 175.761 175.800 0.171 0.000 1.108 757 F CA -0.747 57.335 58.000 0.136 0.000 1.162 757 F CB 0.993 40.042 39.000 0.082 0.000 1.118 757 F HN 0.086 nan 8.300 nan 0.000 0.510 758 V N 6.479 126.276 119.914 -0.195 0.000 2.276 758 V HA 0.038 4.157 4.120 -0.000 0.000 0.249 758 V C 0.042 175.665 176.094 -0.784 0.000 1.160 758 V CA -0.515 61.612 62.300 -0.289 0.000 1.042 758 V CB -0.140 31.623 31.823 -0.099 0.000 1.224 758 V HN 0.608 nan 8.190 nan 0.000 0.496 759 D N 3.954 123.754 120.400 -1.000 0.000 2.363 759 D HA 0.017 4.657 4.640 -0.000 0.000 0.263 759 D C 0.500 176.583 176.300 -0.361 0.000 1.258 759 D CA -0.005 53.394 54.000 -1.002 0.000 0.907 759 D CB 0.762 41.265 40.800 -0.494 0.000 1.107 759 D HN 0.685 nan 8.370 nan 0.000 0.495 760 Y N 1.994 122.163 120.300 -0.219 0.000 2.481 760 Y HA 0.308 4.858 4.550 0.000 0.000 0.247 760 Y C 1.425 177.333 175.900 0.013 0.000 1.151 760 Y CA -0.408 57.654 58.100 -0.063 0.000 1.238 760 Y CB -0.271 38.146 38.460 -0.071 0.000 1.179 760 Y HN 0.229 nan 8.280 nan 0.000 0.524 761 L N 0.551 121.497 121.223 -0.462 0.000 2.275 761 L HA -0.009 4.330 4.340 -0.000 0.000 0.215 761 L C 1.625 178.450 176.870 -0.074 0.000 1.119 761 L CA 0.999 55.681 54.840 -0.263 0.000 0.790 761 L CB -0.249 41.664 42.059 -0.243 0.000 0.919 761 L HN 0.219 nan 8.230 nan 0.000 0.443 762 R N 0.407 120.885 120.500 -0.038 0.000 2.423 762 R HA 0.074 4.414 4.340 -0.000 0.000 0.248 762 R C 0.208 176.551 176.300 0.072 0.000 1.019 762 R CA -0.061 56.037 56.100 -0.003 0.000 1.119 762 R CB -0.195 30.100 30.300 -0.009 0.000 1.176 762 R HN 0.327 nan 8.270 nan 0.000 0.526 763 N N 0.971 119.747 118.700 0.127 0.000 2.380 763 N HA 0.014 4.754 4.740 -0.000 0.000 0.255 763 N C -0.370 175.320 175.510 0.299 0.000 1.158 763 N CA 0.081 53.281 53.050 0.250 0.000 0.878 763 N CB 1.002 39.650 38.487 0.268 0.000 1.138 763 N HN 0.160 nan 8.380 nan 0.000 0.509 764 S N -0.538 115.222 115.700 0.099 0.000 2.638 764 S HA 0.420 4.890 4.470 -0.000 0.000 0.298 764 S C 0.221 174.467 174.600 -0.591 0.000 1.111 764 S CA -0.927 57.233 58.200 -0.067 0.000 1.027 764 S CB 2.361 65.487 63.200 -0.124 0.000 1.064 764 S HN 0.156 nan 8.310 nan 0.000 0.525 765 R N -0.061 119.710 120.500 -1.215 0.000 2.522 765 R HA 0.376 4.716 4.340 -0.000 0.000 0.284 765 R C 1.415 176.929 176.300 -1.309 0.000 1.032 765 R CA 1.525 56.406 56.100 -2.032 0.000 1.049 765 R CB -0.506 28.709 30.300 -1.807 0.000 0.956 765 R HN 1.316 nan 8.270 nan 0.000 0.422 766 G N 1.983 109.649 108.800 -1.889 0.000 2.241 766 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.244 766 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.244 766 G C 0.122 174.451 174.900 -0.952 0.000 0.998 766 G CA 0.076 44.251 45.100 -1.541 0.000 0.621 766 G HN 0.925 nan 8.290 nan 0.000 0.519 767 A N -0.157 122.237 122.820 -0.711 0.000 2.296 767 A HA 0.908 5.228 4.320 -0.000 0.000 0.264 767 A C 0.734 178.202 177.584 -0.194 0.000 1.097 767 A CA 1.113 52.961 52.037 -0.315 0.000 0.811 767 A CB 0.806 19.688 19.000 -0.196 0.000 1.072 767 A HN 2.140 nan 8.150 nan 0.000 0.495 768 S N -1.409 114.319 115.700 0.047 0.000 2.615 768 S HA 0.791 5.261 4.470 -0.000 0.000 0.269 768 S C -0.767 173.945 174.600 0.187 0.000 1.161 768 S CA -0.547 57.768 58.200 0.192 0.000 0.817 768 S CB 1.493 64.904 63.200 0.352 0.000 1.131 768 S HN 0.901 nan 8.310 nan 0.000 0.467 769 T N 1.010 115.651 114.554 0.144 0.000 2.912 769 T HA 0.540 4.890 4.350 -0.000 0.000 0.299 769 T C -0.425 174.211 174.700 -0.108 0.000 1.052 769 T CA -0.538 61.541 62.100 -0.035 0.000 0.996 769 T CB 1.738 70.551 68.868 -0.093 0.000 1.070 769 T HN 1.048 nan 8.240 nan 0.000 0.465 770 V N 3.102 122.770 119.914 -0.411 0.000 2.681 770 V HA 0.382 4.502 4.120 -0.000 0.000 0.306 770 V C 0.677 176.783 176.094 0.021 0.000 1.077 770 V CA 0.122 62.219 62.300 -0.338 0.000 1.224 770 V CB -0.234 31.453 31.823 -0.228 0.000 0.879 770 V HN 1.086 nan 8.190 nan 0.000 0.494 771 A N 6.460 129.353 122.820 0.121 0.000 2.407 771 A HA 0.701 5.021 4.320 -0.000 0.000 0.248 771 A C 0.696 178.314 177.584 0.057 0.000 1.082 771 A CA 0.078 52.193 52.037 0.130 0.000 0.785 771 A CB 0.312 19.419 19.000 0.178 0.000 1.020 771 A HN 2.086 nan 8.150 nan 0.000 0.489 772 A N 0.799 123.598 122.820 -0.034 0.000 2.511 772 A HA 0.438 4.758 4.320 -0.000 0.000 0.242 772 A C 0.138 177.598 177.584 -0.207 0.000 1.069 772 A CA 0.660 52.498 52.037 -0.331 0.000 0.763 772 A CB -0.768 17.831 19.000 -0.668 0.000 1.001 772 A HN 1.600 nan 8.150 nan 0.000 0.498 773 Y N -0.078 120.135 120.300 -0.146 0.000 4.936 773 Y HA -0.272 4.278 4.550 -0.000 0.000 0.260 773 Y C 1.190 177.134 175.900 0.073 0.000 0.928 773 Y CA 0.751 58.795 58.100 -0.093 0.000 1.869 773 Y CB -2.510 35.852 38.460 -0.163 0.000 1.344 773 Y HN 0.980 nan 8.280 nan 0.000 0.521 774 S N -0.471 115.351 115.700 0.203 0.000 2.632 774 S HA 0.733 5.203 4.470 -0.000 0.000 0.271 774 S C 0.231 174.957 174.600 0.209 0.000 1.260 774 S CA -0.519 57.871 58.200 0.317 0.000 1.010 774 S CB 2.402 65.831 63.200 0.382 0.000 0.965 774 S HN 0.152 nan 8.310 nan 0.000 0.534 775 V N 2.133 122.178 119.914 0.217 0.000 2.785 775 V HA 0.480 4.600 4.120 -0.000 0.000 0.300 775 V C 0.368 176.518 176.094 0.093 0.000 1.062 775 V CA -0.839 61.501 62.300 0.067 0.000 1.029 775 V CB 0.823 32.633 31.823 -0.021 0.000 1.024 775 V HN 0.786 nan 8.190 nan 0.000 0.477 776 R N 2.058 122.588 120.500 0.050 0.000 2.532 776 R HA 0.588 4.928 4.340 -0.000 0.000 0.295 776 R C -0.025 176.300 176.300 0.041 0.000 0.968 776 R CA -0.722 55.418 56.100 0.066 0.000 0.916 776 R CB 1.444 31.779 30.300 0.058 0.000 1.124 776 R HN 0.791 nan 8.270 nan 0.000 0.463 777 A N 4.186 127.036 122.820 0.049 0.000 3.063 777 A HA 0.236 4.556 4.320 -0.000 0.000 0.263 777 A C 0.052 177.654 177.584 0.029 0.000 1.736 777 A CA 0.018 52.072 52.037 0.029 0.000 1.408 777 A CB -0.300 18.716 19.000 0.026 0.000 1.108 777 A HN 0.529 nan 8.150 nan 0.000 0.621 778 R N -0.104 120.408 120.500 0.020 0.000 2.817 778 R HA 0.337 4.677 4.340 -0.000 0.000 0.268 778 R C -0.529 175.772 176.300 0.002 0.000 1.027 778 R CA -0.955 55.154 56.100 0.015 0.000 0.928 778 R CB 1.286 31.598 30.300 0.019 0.000 1.228 778 R HN 0.628 nan 8.270 nan 0.000 0.469 779 E N 0.407 120.606 120.200 -0.001 0.000 2.558 779 E HA -0.012 4.338 4.350 -0.000 0.000 0.255 779 E C 0.488 177.079 176.600 -0.016 0.000 0.968 779 E CA 1.539 57.934 56.400 -0.008 0.000 0.939 779 E CB 0.206 29.899 29.700 -0.010 0.000 0.921 779 E HN 0.767 nan 8.360 nan 0.000 0.477 780 G N 4.016 112.806 108.800 -0.017 0.000 2.199 780 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.254 780 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.254 780 G C 0.558 175.441 174.900 -0.029 0.000 0.982 780 G CA -0.048 45.038 45.100 -0.022 0.000 0.632 780 G HN 0.760 nan 8.290 nan 0.000 0.529 781 L N -0.696 120.510 121.223 -0.029 0.000 3.823 781 L HA -0.129 4.211 4.340 -0.000 0.000 0.525 781 L C -1.806 175.031 176.870 -0.055 0.000 1.247 781 L CA 0.308 55.121 54.840 -0.046 0.000 0.776 781 L CB -1.275 40.739 42.059 -0.074 0.000 1.443 781 L HN 0.263 nan 8.230 nan 0.000 0.831 782 P HA 0.216 nan 4.420 nan 0.000 0.272 782 P C -0.156 177.144 177.300 0.001 0.000 1.223 782 P CA -0.161 62.938 63.100 -0.003 0.000 0.784 782 P CB 1.053 32.753 31.700 -0.000 0.000 0.923 783 V N 1.551 121.485 119.914 0.034 0.000 2.630 783 V HA 0.317 4.437 4.120 -0.000 0.000 0.305 783 V C 0.475 176.573 176.094 0.008 0.000 1.046 783 V CA -0.454 61.861 62.300 0.025 0.000 0.934 783 V CB 1.739 33.590 31.823 0.047 0.000 1.003 783 V HN 0.493 nan 8.190 nan 0.000 0.451 784 S N 3.312 118.986 115.700 -0.043 0.000 2.405 784 S HA 0.425 4.894 4.470 -0.000 0.000 0.291 784 S C -0.572 173.843 174.600 -0.310 0.000 1.137 784 S CA -0.418 57.713 58.200 -0.114 0.000 1.061 784 S CB 0.054 63.210 63.200 -0.073 0.000 1.001 784 S HN 0.485 nan 8.310 nan 0.000 0.507 785 V N 8.783 128.515 119.914 -0.304 0.000 2.384 785 V HA 0.411 4.531 4.120 -0.000 0.000 0.287 785 V C -2.257 173.470 176.094 -0.612 0.000 1.020 785 V CA -2.161 59.785 62.300 -0.590 0.000 0.850 785 V CB 1.483 32.935 31.823 -0.619 0.000 0.987 785 V HN 0.664 nan 8.190 nan 0.000 0.436 786 P HA 0.223 nan 4.420 nan 0.000 0.268 786 P C -0.744 176.253 177.300 -0.506 0.000 1.204 786 P CA 0.215 62.737 63.100 -0.965 0.000 0.768 786 P CB 0.774 31.424 31.700 -1.749 0.000 0.842 787 V N 0.587 120.410 119.914 -0.153 0.000 2.962 787 V HA 0.562 4.682 4.120 -0.000 0.000 0.313 787 V C -0.591 175.546 176.094 0.072 0.000 1.099 787 V CA -1.079 61.209 62.300 -0.020 0.000 0.971 787 V CB 1.506 33.428 31.823 0.166 0.000 1.028 787 V HN 0.151 nan 8.190 nan 0.000 0.430 788 F N 1.463 121.511 119.950 0.162 0.000 2.418 788 F HA 0.537 5.064 4.527 -0.000 0.000 0.341 788 F C 1.797 177.678 175.800 0.134 0.000 1.120 788 F CA 0.061 58.156 58.000 0.158 0.000 1.232 788 F CB 1.027 40.100 39.000 0.122 0.000 1.175 788 F HN 0.731 nan 8.300 nan 0.000 0.569 789 R N 0.871 121.560 120.500 0.314 0.000 2.120 789 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 789 R C 1.405 177.807 176.300 0.170 0.000 1.123 789 R CA 1.684 57.895 56.100 0.185 0.000 0.975 789 R CB 0.027 30.394 30.300 0.112 0.000 0.866 789 R HN 0.671 nan 8.270 nan 0.000 0.446 790 E N 0.495 120.806 120.200 0.185 0.000 2.204 790 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 790 E C 1.247 177.925 176.600 0.131 0.000 0.989 790 E CA 1.581 58.050 56.400 0.115 0.000 0.824 790 E CB 0.018 29.745 29.700 0.045 0.000 0.756 790 E HN 0.674 nan 8.360 nan 0.000 0.477 791 E N 0.143 120.464 120.200 0.202 0.000 2.474 791 E HA 0.016 4.366 4.350 -0.000 0.000 0.195 791 E C 1.608 178.328 176.600 0.201 0.000 1.039 791 E CA -0.136 56.386 56.400 0.202 0.000 0.881 791 E CB -0.082 29.781 29.700 0.271 0.000 0.970 791 E HN 0.105 nan 8.360 nan 0.000 0.486 792 L N 2.492 123.826 121.223 0.185 0.000 1.990 792 L HA -0.206 4.134 4.340 -0.000 0.000 0.213 792 L C 1.513 178.470 176.870 0.145 0.000 1.072 792 L CA 2.105 57.046 54.840 0.168 0.000 0.755 792 L CB -0.488 41.645 42.059 0.123 0.000 0.889 792 L HN 0.045 nan 8.230 nan 0.000 0.432 793 D N -1.126 119.338 120.400 0.108 0.000 2.350 793 D HA -0.097 4.543 4.640 -0.000 0.000 0.216 793 D C 2.173 178.543 176.300 0.117 0.000 0.968 793 D CA 1.200 55.253 54.000 0.089 0.000 0.894 793 D CB 0.049 40.885 40.800 0.059 0.000 0.909 793 D HN 0.619 nan 8.370 nan 0.000 0.520 794 S N -0.494 115.285 115.700 0.132 0.000 2.524 794 S HA 0.062 4.532 4.470 -0.000 0.000 0.216 794 S C 1.068 175.745 174.600 0.129 0.000 0.987 794 S CA -0.350 57.920 58.200 0.117 0.000 0.909 794 S CB -0.034 63.229 63.200 0.105 0.000 0.781 794 S HN 0.076 nan 8.310 nan 0.000 0.521 795 L N 1.751 123.093 121.223 0.199 0.000 2.483 795 L HA 0.180 4.520 4.340 -0.000 0.000 0.276 795 L C 1.457 178.477 176.870 0.249 0.000 1.213 795 L CA 0.053 55.014 54.840 0.201 0.000 0.843 795 L CB 0.397 42.675 42.059 0.365 0.000 1.107 795 L HN 0.329 nan 8.230 nan 0.000 0.487 796 Q N 1.493 121.202 119.800 -0.152 0.000 2.316 796 Q HA 0.268 4.608 4.340 -0.000 0.000 0.235 796 Q C 0.445 175.647 176.000 -1.331 0.000 0.863 796 Q CA 0.118 55.642 55.803 -0.464 0.000 0.939 796 Q CB 1.550 30.088 28.738 -0.333 0.000 1.108 796 Q HN 0.862 nan 8.270 nan 0.000 0.522 797 G N -0.560 107.470 108.800 -1.283 0.000 2.655 797 G HA2 0.415 4.375 3.960 -0.000 0.000 0.296 797 G HA3 0.415 4.375 3.960 -0.000 0.000 0.296 797 G C -0.386 174.020 174.900 -0.823 0.000 1.485 797 G CA -0.202 43.967 45.100 -1.552 0.000 0.869 797 G HN -0.031 nan 8.290 nan 0.000 0.540 798 A N 0.777 123.271 122.820 -0.543 0.000 2.172 798 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 798 A C 1.476 179.026 177.584 -0.056 0.000 1.154 798 A CA 1.648 53.675 52.037 -0.016 0.000 0.701 798 A CB -0.231 18.873 19.000 0.173 0.000 0.789 798 A HN 0.994 nan 8.150 nan 0.000 0.465 799 N N -0.364 118.242 118.700 -0.157 0.000 2.291 799 N HA -0.039 4.701 4.740 -0.000 0.000 0.244 799 N C 0.929 176.349 175.510 -0.150 0.000 1.216 799 N CA 0.408 53.400 53.050 -0.097 0.000 0.879 799 N CB -0.565 37.871 38.487 -0.084 0.000 1.167 799 N HN 0.707 nan 8.380 nan 0.000 0.515 800 Q N -1.093 118.544 119.800 -0.272 0.000 2.291 800 Q HA -0.012 4.328 4.340 -0.000 0.000 0.205 800 Q C -0.388 175.379 176.000 -0.388 0.000 0.970 800 Q CA 0.490 56.039 55.803 -0.423 0.000 0.876 800 Q CB -0.016 28.307 28.738 -0.692 0.000 0.935 800 Q HN 0.243 nan 8.270 nan 0.000 0.455 801 W N 2.602 123.854 121.300 -0.080 0.000 2.520 801 W HA 0.327 4.987 4.660 -0.000 0.000 0.323 801 W C -0.246 176.237 176.519 -0.060 0.000 1.062 801 W CA -0.888 56.422 57.345 -0.058 0.000 1.215 801 W CB 1.214 30.643 29.460 -0.052 0.000 1.340 801 W HN 0.263 nan 8.180 nan 0.000 0.516 802 N N 0.209 119.020 118.700 0.185 0.000 3.038 802 N HA 0.332 5.072 4.740 -0.000 0.000 0.307 802 N C 0.309 175.836 175.510 0.028 0.000 1.441 802 N CA -0.784 52.303 53.050 0.062 0.000 0.772 802 N CB 0.592 39.088 38.487 0.015 0.000 1.651 802 N HN 0.173 nan 8.380 nan 0.000 0.593 803 L N -0.436 120.729 121.223 -0.097 0.000 2.089 803 L HA -0.039 4.301 4.340 -0.000 0.000 0.213 803 L C 1.819 178.730 176.870 0.068 0.000 1.079 803 L CA 1.847 56.546 54.840 -0.234 0.000 0.758 803 L CB -0.199 41.674 42.059 -0.311 0.000 0.891 803 L HN 0.588 nan 8.230 nan 0.000 0.433 804 R N -1.791 118.758 120.500 0.082 0.000 2.290 804 R HA 0.104 4.444 4.340 -0.000 0.000 0.197 804 R C 2.032 178.417 176.300 0.142 0.000 0.913 804 R CA 0.759 56.938 56.100 0.133 0.000 1.040 804 R CB 0.002 30.354 30.300 0.087 0.000 0.992 804 R HN 0.510 nan 8.270 nan 0.000 0.500 805 S N 0.063 115.851 115.700 0.146 0.000 2.548 805 S HA 0.009 4.479 4.470 -0.000 0.000 0.215 805 S C 1.754 176.465 174.600 0.185 0.000 0.976 805 S CA -0.083 58.224 58.200 0.179 0.000 0.908 805 S CB 0.100 63.433 63.200 0.222 0.000 0.781 805 S HN 0.104 nan 8.310 nan 0.000 0.519 806 L N 2.910 124.207 121.223 0.123 0.000 2.042 806 L HA 0.113 4.453 4.340 -0.000 0.000 0.210 806 L C -1.102 175.728 176.870 -0.067 0.000 1.076 806 L CA 1.690 56.501 54.840 -0.048 0.000 0.749 806 L CB -1.431 40.514 42.059 -0.190 0.000 0.893 806 L HN 0.152 nan 8.230 nan 0.000 0.432 807 P HA -0.192 nan 4.420 nan 0.000 0.216 807 P C 1.555 178.893 177.300 0.063 0.000 1.153 807 P CA 1.327 64.486 63.100 0.098 0.000 0.858 807 P CB -0.075 31.716 31.700 0.151 0.000 0.789 808 Q N -0.847 119.005 119.800 0.086 0.000 2.084 808 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 808 Q C 2.332 178.389 176.000 0.095 0.000 0.978 808 Q CA 1.412 57.274 55.803 0.097 0.000 0.844 808 Q CB -0.671 28.144 28.738 0.128 0.000 0.898 808 Q HN 0.100 nan 8.270 nan 0.000 0.426 809 R N 1.025 121.574 120.500 0.081 0.000 2.091 809 R HA -0.091 4.249 4.340 -0.000 0.000 0.238 809 R C 2.243 178.518 176.300 -0.042 0.000 1.136 809 R CA 1.312 57.412 56.100 0.001 0.000 0.959 809 R CB -0.749 29.377 30.300 -0.290 0.000 0.856 809 R HN 0.248 nan 8.270 nan 0.000 0.437 810 L N 0.276 121.459 121.223 -0.068 0.000 2.046 810 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 810 L C 1.925 178.792 176.870 -0.005 0.000 1.077 810 L CA 1.598 56.402 54.840 -0.060 0.000 0.747 810 L CB -0.603 41.412 42.059 -0.073 0.000 0.896 810 L HN 0.257 nan 8.230 nan 0.000 0.432 811 D N 0.201 120.613 120.400 0.019 0.000 2.117 811 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 811 D C 2.009 178.335 176.300 0.042 0.000 0.987 811 D CA 1.308 55.327 54.000 0.032 0.000 0.829 811 D CB -0.104 40.721 40.800 0.040 0.000 0.961 811 D HN 0.475 nan 8.370 nan 0.000 0.460 812 E N 0.313 120.547 120.200 0.057 0.000 2.204 812 E HA -0.050 4.300 4.350 -0.000 0.000 0.194 812 E C 2.319 178.965 176.600 0.076 0.000 0.989 812 E CA 0.218 56.662 56.400 0.074 0.000 0.824 812 E CB 0.008 29.772 29.700 0.107 0.000 0.756 812 E HN 0.280 nan 8.360 nan 0.000 0.477 813 L N 0.299 121.563 121.223 0.069 0.000 2.217 813 L HA 0.001 4.340 4.340 -0.000 0.000 0.211 813 L C 1.239 178.154 176.870 0.076 0.000 1.107 813 L CA 0.335 55.231 54.840 0.092 0.000 0.783 813 L CB -0.376 41.724 42.059 0.068 0.000 0.919 813 L HN 0.094 nan 8.230 nan 0.000 0.442 814 A N 0.373 123.221 122.820 0.048 0.000 2.640 814 A HA -0.153 4.167 4.320 -0.000 0.000 0.300 814 A C 1.395 179.003 177.584 0.040 0.000 1.499 814 A CA 0.908 52.967 52.037 0.037 0.000 0.759 814 A CB -1.860 17.162 19.000 0.036 0.000 1.048 814 A HN 0.917 nan 8.150 nan 0.000 0.450 815 G N -1.647 107.174 108.800 0.036 0.000 2.258 815 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.233 815 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.233 815 G C -0.081 174.861 174.900 0.071 0.000 1.006 815 G CA 0.510 45.633 45.100 0.038 0.000 0.620 815 G HN 1.015 nan 8.290 nan 0.000 0.511 816 D N 1.419 121.887 120.400 0.113 0.000 2.414 816 D HA 0.460 5.100 4.640 -0.000 0.000 0.242 816 D C -0.396 176.031 176.300 0.210 0.000 1.129 816 D CA 0.463 54.589 54.000 0.209 0.000 0.885 816 D CB 1.422 42.392 40.800 0.283 0.000 1.198 816 D HN 0.264 nan 8.370 nan 0.000 0.437 817 D N 1.466 122.002 120.400 0.227 0.000 2.471 817 D HA 0.260 4.900 4.640 -0.000 0.000 0.245 817 D C -2.048 174.207 176.300 -0.076 0.000 1.116 817 D CA -2.279 51.765 54.000 0.073 0.000 0.853 817 D CB 1.943 42.792 40.800 0.081 0.000 1.123 817 D HN -0.134 nan 8.370 nan 0.000 0.540 818 P HA -0.064 nan 4.420 nan 0.000 0.217 818 P C 0.306 177.624 177.300 0.030 0.000 1.148 818 P CA 0.942 63.376 63.100 -1.110 0.000 0.828 818 P CB 0.126 31.313 31.700 -0.854 0.000 0.783 819 W N -1.244 119.990 121.300 -0.109 0.000 3.015 819 W HA 0.530 5.190 4.660 0.000 0.000 0.429 819 W C 1.597 178.149 176.519 0.055 0.000 0.976 819 W CA -0.986 56.408 57.345 0.081 0.000 2.086 819 W CB -1.406 28.010 29.460 -0.073 0.000 1.125 819 W HN -0.050 nan 8.180 nan 0.000 0.721 820 A N 0.061 123.057 122.820 0.293 0.000 1.948 820 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 820 A C 1.670 179.374 177.584 0.200 0.000 1.177 820 A CA 2.027 54.192 52.037 0.213 0.000 0.636 820 A CB -0.217 18.910 19.000 0.213 0.000 0.815 820 A HN 0.090 nan 8.150 nan 0.000 0.449 821 D N -2.384 118.194 120.400 0.297 0.000 2.340 821 D HA 0.028 4.668 4.640 -0.000 0.000 0.220 821 D C 1.175 177.562 176.300 0.143 0.000 1.039 821 D CA 0.154 54.312 54.000 0.263 0.000 0.866 821 D CB -0.208 40.789 40.800 0.329 0.000 0.913 821 D HN 0.650 nan 8.370 nan 0.000 0.523 822 Y N 2.332 122.398 120.300 -0.390 0.000 2.070 822 Y HA -0.291 4.259 4.550 0.000 0.000 0.280 822 Y C 2.470 178.166 175.900 -0.339 0.000 1.148 822 Y CA 2.209 59.766 58.100 -0.905 0.000 1.125 822 Y CB -0.149 37.658 38.460 -1.089 0.000 0.975 822 Y HN 0.008 nan 8.280 nan 0.000 0.492 823 A N -0.164 122.703 122.820 0.077 0.000 1.948 823 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 823 A C 2.291 179.866 177.584 -0.014 0.000 1.177 823 A CA 1.894 53.972 52.037 0.068 0.000 0.636 823 A CB -1.659 17.383 19.000 0.071 0.000 0.815 823 A HN 0.622 nan 8.150 nan 0.000 0.449 824 G N -1.553 107.240 108.800 -0.011 0.000 2.985 824 G HA2 0.244 4.204 3.960 -0.000 0.000 0.209 824 G HA3 0.244 4.204 3.960 -0.000 0.000 0.209 824 G C 0.515 175.397 174.900 -0.030 0.000 1.165 824 G CA 0.619 45.713 45.100 -0.009 0.000 0.776 824 G HN 0.371 nan 8.290 nan 0.000 0.541 825 T N 2.420 116.930 114.554 -0.073 0.000 2.817 825 T HA 0.310 4.660 4.350 -0.000 0.000 0.295 825 T C 0.023 174.666 174.700 -0.095 0.000 0.958 825 T CA 0.195 62.250 62.100 -0.074 0.000 1.157 825 T CB 0.770 69.582 68.868 -0.094 0.000 0.898 825 T HN 0.000 nan 8.240 nan 0.000 0.536 826 R N 4.367 124.831 120.500 -0.060 0.000 2.412 826 R HA 0.297 4.637 4.340 -0.000 0.000 0.304 826 R C -0.182 176.090 176.300 -0.047 0.000 1.066 826 R CA -0.534 55.532 56.100 -0.057 0.000 0.923 826 R CB 1.473 31.748 30.300 -0.042 0.000 1.156 826 R HN 0.818 nan 8.270 nan 0.000 0.513 827 Q N 1.918 121.688 119.800 -0.050 0.000 2.501 827 Q HA 0.695 5.035 4.340 -0.000 0.000 0.288 827 Q C -0.812 175.182 176.000 -0.011 0.000 1.051 827 Q CA -1.237 54.547 55.803 -0.032 0.000 0.788 827 Q CB 2.923 31.642 28.738 -0.032 0.000 1.469 827 Q HN 0.533 nan 8.270 nan 0.000 0.416 828 R N 0.024 120.527 120.500 0.005 0.000 2.764 828 R HA 0.616 4.956 4.340 -0.000 0.000 0.270 828 R C -1.213 175.072 176.300 -0.024 0.000 1.014 828 R CA -0.973 55.176 56.100 0.081 0.000 0.904 828 R CB 1.135 31.472 30.300 0.062 0.000 1.236 828 R HN 0.631 nan 8.270 nan 0.000 0.466 829 I N 2.767 123.257 120.570 -0.135 0.000 2.379 829 I HA 0.104 4.274 4.170 -0.000 0.000 0.290 829 I C 0.470 176.446 176.117 -0.235 0.000 1.063 829 I CA -0.083 60.909 61.300 -0.513 0.000 1.351 829 I CB 1.208 38.523 38.000 -1.142 0.000 1.410 829 I HN 0.760 nan 8.210 nan 0.000 0.505 830 S N 4.880 120.480 115.700 -0.167 0.000 2.722 830 S HA 0.580 5.050 4.470 -0.000 0.000 0.292 830 S C 0.998 175.560 174.600 -0.064 0.000 1.135 830 S CA -0.287 57.867 58.200 -0.076 0.000 1.003 830 S CB 1.903 65.078 63.200 -0.041 0.000 1.067 830 S HN 0.656 nan 8.310 nan 0.000 0.546 831 A N 0.940 123.738 122.820 -0.036 0.000 1.969 831 A HA 0.240 4.560 4.320 -0.000 0.000 0.218 831 A C 2.285 179.861 177.584 -0.012 0.000 1.169 831 A CA 1.529 53.552 52.037 -0.023 0.000 0.635 831 A CB -1.578 17.412 19.000 -0.017 0.000 0.810 831 A HN 1.309 nan 8.150 nan 0.000 0.445 832 A N -0.315 122.498 122.820 -0.012 0.000 1.902 832 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 832 A C 2.233 179.817 177.584 0.000 0.000 1.181 832 A CA 1.770 53.802 52.037 -0.008 0.000 0.623 832 A CB -0.533 18.462 19.000 -0.008 0.000 0.818 832 A HN 0.532 nan 8.150 nan 0.000 0.443 833 M N -1.083 118.529 119.600 0.020 0.000 2.117 833 M HA -0.161 4.319 4.480 -0.000 0.000 0.262 833 M C 2.381 178.734 176.300 0.090 0.000 1.065 833 M CA 1.541 56.888 55.300 0.078 0.000 1.114 833 M CB -0.364 32.334 32.600 0.164 0.000 1.361 833 M HN 0.339 nan 8.290 nan 0.000 0.408 834 R N -0.168 120.388 120.500 0.093 0.000 2.096 834 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 834 R C 2.250 178.541 176.300 -0.014 0.000 1.127 834 R CA 1.185 57.322 56.100 0.061 0.000 0.968 834 R CB -0.317 30.008 30.300 0.041 0.000 0.861 834 R HN 0.441 nan 8.270 nan 0.000 0.440 835 R N 0.604 121.094 120.500 -0.016 0.000 2.115 835 R HA -0.102 4.238 4.340 -0.000 0.000 0.226 835 R C 2.201 178.471 176.300 -0.050 0.000 1.100 835 R CA 1.120 57.203 56.100 -0.028 0.000 0.980 835 R CB -0.091 30.199 30.300 -0.018 0.000 0.875 835 R HN 0.388 nan 8.270 nan 0.000 0.445 836 Q N 0.230 119.988 119.800 -0.070 0.000 2.224 836 Q HA -0.001 4.339 4.340 -0.000 0.000 0.203 836 Q C 0.761 176.608 176.000 -0.256 0.000 0.970 836 Q CA 0.700 56.433 55.803 -0.117 0.000 0.865 836 Q CB 0.094 28.767 28.738 -0.110 0.000 0.922 836 Q HN 0.262 nan 8.270 nan 0.000 0.445 837 L N 0.000 121.057 121.223 -0.277 0.000 2.949 837 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 837 L CA 0.000 54.598 54.840 -0.404 0.000 0.813 837 L CB 0.000 41.826 42.059 -0.389 0.000 0.961 837 L HN 0.000 nan 8.230 nan 0.000 0.502