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_A 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 0.000 176.294 176.300 -0.010 0.000 0.893 543 R CA 0.000 56.097 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 0.834 123.646 122.820 -0.014 0.000 2.121 544 A HA 0.102 4.425 4.320 0.005 0.000 0.218 544 A C 1.875 179.441 177.584 -0.030 0.000 1.154 544 A CA 1.758 53.782 52.037 -0.023 0.000 0.679 544 A CB -0.051 18.934 19.000 -0.024 0.000 0.795 544 A HN 0.338 nan 8.150 nan 0.000 0.458 545 A N -0.767 122.040 122.820 -0.023 0.000 2.348 545 A HA 0.326 4.649 4.320 0.005 0.000 0.224 545 A C 1.312 178.886 177.584 -0.016 0.000 1.227 545 A CA 1.115 53.135 52.037 -0.028 0.000 0.885 545 A CB -0.316 18.672 19.000 -0.019 0.000 0.933 545 A HN 0.645 nan 8.150 nan 0.000 0.506 546 T N -4.566 109.984 114.554 -0.006 0.000 3.415 546 T HA 0.514 4.867 4.350 0.005 0.000 0.282 546 T C 0.580 175.281 174.700 0.002 0.000 1.007 546 T CA 0.638 62.744 62.100 0.010 0.000 0.958 546 T CB -0.243 68.641 68.868 0.026 0.000 1.171 546 T HN 1.654 nan 8.240 nan 0.000 0.500 547 A N 0.250 123.060 122.820 -0.017 0.000 2.799 547 A HA 0.117 4.440 4.320 0.005 0.000 0.287 547 A C 1.952 179.528 177.584 -0.014 0.000 1.484 547 A CA 1.114 53.138 52.037 -0.022 0.000 0.813 547 A CB -2.207 16.780 19.000 -0.021 0.000 1.009 547 A HN 2.375 nan 8.150 nan 0.000 0.545 548 G N -3.844 104.949 108.800 -0.011 0.000 2.184 548 G HA2 -0.044 3.919 3.960 0.005 0.000 0.264 548 G HA3 -0.044 3.919 3.960 0.005 0.000 0.264 548 G C 0.366 175.265 174.900 -0.001 0.000 0.975 548 G CA 0.578 45.673 45.100 -0.008 0.000 0.642 548 G HN 1.847 nan 8.290 nan 0.000 0.536 549 V N 1.255 121.172 119.914 0.004 0.000 2.465 549 V HA 0.471 4.594 4.120 0.005 0.000 0.279 549 V C 1.070 177.172 176.094 0.013 0.000 1.045 549 V CA -0.640 61.666 62.300 0.011 0.000 0.938 549 V CB 1.546 33.380 31.823 0.018 0.000 0.986 549 V HN 0.463 nan 8.190 nan 0.000 0.467 550 R N 4.768 125.275 120.500 0.012 0.000 2.347 550 R HA 0.339 4.682 4.340 0.005 0.000 0.304 550 R C -0.915 175.396 176.300 0.018 0.000 1.072 550 R CA -0.517 55.590 56.100 0.011 0.000 0.980 550 R CB 0.427 30.730 30.300 0.005 0.000 0.986 550 R HN 0.541 nan 8.270 nan 0.000 0.448 551 I N 4.520 125.102 120.570 0.020 0.000 2.312 551 I HA 0.107 4.280 4.170 0.005 0.000 0.290 551 I C 0.459 176.589 176.117 0.022 0.000 1.008 551 I CA -0.281 61.038 61.300 0.032 0.000 1.226 551 I CB 1.007 39.032 38.000 0.042 0.000 1.371 551 I HN 0.669 nan 8.210 nan 0.000 0.468 552 S N 4.500 120.222 115.700 0.036 0.000 2.601 552 S HA 0.300 4.773 4.470 0.005 0.000 0.271 552 S C 0.180 174.827 174.600 0.077 0.000 1.305 552 S CA -0.249 57.960 58.200 0.014 0.000 1.022 552 S CB 0.176 63.416 63.200 0.066 0.000 0.940 552 S HN 0.734 nan 8.310 nan 0.000 0.525 553 H N 0.359 119.438 119.070 0.015 0.000 2.527 553 H HA -0.083 4.476 4.556 0.005 0.000 0.321 553 H C -1.720 173.620 175.328 0.019 0.000 1.092 553 H CA 0.814 56.872 56.048 0.015 0.000 1.118 553 H CB -1.560 28.210 29.762 0.014 0.000 1.536 553 H HN 0.606 nan 8.280 nan 0.000 0.407 554 P HA -0.233 nan 4.420 nan 0.000 0.217 554 P C 1.106 178.446 177.300 0.066 0.000 1.148 554 P CA 1.341 64.478 63.100 0.061 0.000 0.828 554 P CB 0.386 32.106 31.700 0.033 0.000 0.783 555 Q N -0.214 119.626 119.800 0.067 0.000 2.425 555 Q HA 0.018 4.361 4.340 0.005 0.000 0.204 555 Q C 1.218 177.257 176.000 0.064 0.000 0.933 555 Q CA 0.212 56.051 55.803 0.059 0.000 0.939 555 Q CB -0.436 28.331 28.738 0.048 0.000 1.044 555 Q HN 0.547 nan 8.270 nan 0.000 0.513 556 R N 0.306 120.855 120.500 0.083 0.000 2.679 556 R HA 0.220 4.563 4.340 0.005 0.000 0.268 556 R C -0.396 175.929 176.300 0.042 0.000 1.044 556 R CA -0.122 56.012 56.100 0.057 0.000 1.105 556 R CB 0.342 30.669 30.300 0.045 0.000 0.989 556 R HN -0.066 nan 8.270 nan 0.000 0.447 557 L N 3.880 125.120 121.223 0.028 0.000 2.290 557 L HA 0.139 4.482 4.340 0.005 0.000 0.284 557 L C 1.282 178.164 176.870 0.019 0.000 1.078 557 L CA -0.665 54.189 54.840 0.024 0.000 0.815 557 L CB 1.135 43.205 42.059 0.018 0.000 1.162 557 L HN 0.749 nan 8.230 nan 0.000 0.435 558 I N 0.965 121.549 120.570 0.023 0.000 2.400 558 I HA -0.012 4.161 4.170 0.005 0.000 0.248 558 I C 0.632 176.757 176.117 0.012 0.000 1.109 558 I CA 1.264 62.575 61.300 0.019 0.000 1.425 558 I CB -0.370 37.646 38.000 0.026 0.000 1.094 558 I HN 0.637 nan 8.210 nan 0.000 0.425 559 D N 0.422 120.828 120.400 0.011 0.000 2.402 559 D HA 0.246 4.889 4.640 0.005 0.000 0.252 559 D C -2.133 174.171 176.300 0.006 0.000 1.294 559 D CA -1.980 52.023 54.000 0.006 0.000 0.948 559 D CB 2.109 42.909 40.800 0.000 0.000 1.202 559 D HN -0.164 nan 8.370 nan 0.000 0.561 560 P HA -0.117 nan 4.420 nan 0.000 0.220 560 P C 1.425 178.727 177.300 0.004 0.000 1.148 560 P CA 0.960 64.064 63.100 0.006 0.000 0.803 560 P CB 0.242 31.945 31.700 0.005 0.000 0.782 561 S N 0.125 115.825 115.700 0.001 0.000 2.400 561 S HA -0.154 4.319 4.470 0.005 0.000 0.232 561 S C 1.620 176.219 174.600 -0.002 0.000 1.025 561 S CA 1.451 59.650 58.200 -0.002 0.000 0.993 561 S CB -1.365 61.831 63.200 -0.006 0.000 0.808 561 S HN 0.369 nan 8.310 nan 0.000 0.478 562 I N -3.866 116.704 120.570 -0.000 0.000 4.050 562 I HA 0.372 4.545 4.170 0.005 0.000 0.327 562 I C -0.292 175.830 176.117 0.008 0.000 1.473 562 I CA -0.503 60.799 61.300 0.002 0.000 1.124 562 I CB 0.157 38.156 38.000 -0.001 0.000 1.129 562 I HN -0.074 nan 8.210 nan 0.000 0.428 563 Q N 1.529 121.335 119.800 0.010 0.000 2.463 563 Q HA -0.170 4.173 4.340 0.005 0.000 0.299 563 Q C 0.153 176.165 176.000 0.020 0.000 1.353 563 Q CA 1.023 56.835 55.803 0.015 0.000 0.828 563 Q CB -1.719 27.028 28.738 0.015 0.000 1.157 563 Q HN 0.794 nan 8.270 nan 0.000 0.436 564 A N 0.792 123.623 122.820 0.019 0.000 2.269 564 A HA 0.588 4.911 4.320 0.005 0.000 0.302 564 A C 0.760 178.363 177.584 0.032 0.000 1.266 564 A CA 0.291 52.343 52.037 0.025 0.000 0.894 564 A CB 0.588 19.596 19.000 0.013 0.000 1.147 564 A HN 0.435 nan 8.150 nan 0.000 0.537 565 S N 2.191 117.917 115.700 0.043 0.000 2.669 565 S HA 0.285 4.758 4.470 0.005 0.000 0.270 565 S C 1.130 175.767 174.600 0.062 0.000 1.225 565 S CA -0.113 58.116 58.200 0.049 0.000 0.991 565 S CB 1.121 64.352 63.200 0.050 0.000 0.987 565 S HN 0.756 nan 8.310 nan 0.000 0.552 566 K N -0.472 119.967 120.400 0.064 0.000 2.097 566 K HA -0.112 4.211 4.320 0.005 0.000 0.206 566 K C 1.934 178.587 176.600 0.088 0.000 1.049 566 K CA 1.240 57.571 56.287 0.073 0.000 0.933 566 K CB -0.439 32.104 32.500 0.072 0.000 0.717 566 K HN 0.588 nan 8.250 nan 0.000 0.442 567 L N 2.023 123.294 121.223 0.079 0.000 2.046 567 L HA -0.159 4.184 4.340 0.005 0.000 0.208 567 L C 2.220 179.151 176.870 0.100 0.000 1.077 567 L CA 1.903 56.790 54.840 0.080 0.000 0.747 567 L CB -0.541 41.554 42.059 0.060 0.000 0.896 567 L HN 0.293 nan 8.230 nan 0.000 0.432 568 E N -0.857 119.402 120.200 0.098 0.000 2.077 568 E HA -0.268 4.085 4.350 0.005 0.000 0.193 568 E C 2.202 178.910 176.600 0.181 0.000 0.989 568 E CA 1.437 57.909 56.400 0.120 0.000 0.800 568 E CB -0.212 29.544 29.700 0.093 0.000 0.746 568 E HN 0.453 nan 8.360 nan 0.000 0.452 569 L N 0.776 122.103 121.223 0.173 0.000 2.046 569 L HA -0.103 4.240 4.340 0.005 0.000 0.208 569 L C 2.247 179.361 176.870 0.406 0.000 1.077 569 L CA 2.143 57.141 54.840 0.263 0.000 0.747 569 L CB -0.676 41.495 42.059 0.188 0.000 0.896 569 L HN 0.165 nan 8.230 nan 0.000 0.432 570 A N -0.864 122.109 122.820 0.256 0.000 1.902 570 A HA -0.220 4.102 4.320 0.005 0.000 0.217 570 A C 2.163 179.885 177.584 0.230 0.000 1.181 570 A CA 1.777 53.951 52.037 0.228 0.000 0.623 570 A CB -0.626 18.452 19.000 0.130 0.000 0.818 570 A HN 0.596 nan 8.150 nan 0.000 0.443 571 E N -1.429 118.881 120.200 0.183 0.000 2.110 571 E HA -0.171 4.182 4.350 0.005 0.000 0.193 571 E C 1.719 178.398 176.600 0.132 0.000 0.988 571 E CA 1.213 57.684 56.400 0.119 0.000 0.804 571 E CB -0.266 29.488 29.700 0.089 0.000 0.745 571 E HN 0.736 nan 8.360 nan 0.000 0.458 572 F N 1.351 121.355 119.950 0.090 0.000 2.134 572 F HA -0.214 4.316 4.527 0.005 0.000 0.299 572 F C 2.232 178.040 175.800 0.014 0.000 1.097 572 F CA 1.623 59.673 58.000 0.084 0.000 1.264 572 F CB -0.048 39.004 39.000 0.086 0.000 1.001 572 F HN 0.065 nan 8.300 nan 0.000 0.479 573 H N -0.340 118.896 119.070 0.276 0.000 2.423 573 H HA -0.017 4.542 4.556 0.005 0.000 0.297 573 H C 2.300 177.594 175.328 -0.057 0.000 1.075 573 H CA 1.085 57.203 56.048 0.116 0.000 1.342 573 H CB -0.410 29.462 29.762 0.183 0.000 1.395 573 H HN 0.446 nan 8.280 nan 0.000 0.530 574 A N 1.254 124.091 122.820 0.028 0.000 1.854 574 A HA -0.142 4.181 4.320 0.005 0.000 0.214 574 A C 2.462 179.924 177.584 -0.204 0.000 1.192 574 A CA 1.205 53.204 52.037 -0.064 0.000 0.611 574 A CB -0.468 18.508 19.000 -0.039 0.000 0.832 574 A HN 0.258 nan 8.150 nan 0.000 0.442 575 R N -1.689 118.615 120.500 -0.327 0.000 2.091 575 R HA -0.158 4.185 4.340 0.005 0.000 0.238 575 R C 0.700 176.516 176.300 -0.807 0.000 1.136 575 R CA 1.892 57.627 56.100 -0.607 0.000 0.959 575 R CB -0.290 29.515 30.300 -0.825 0.000 0.856 575 R HN 0.632 nan 8.270 nan 0.000 0.437 576 Y N -0.765 119.260 120.300 -0.459 0.000 2.658 576 Y HA 0.344 4.897 4.550 0.004 0.000 0.276 576 Y C 1.545 177.233 175.900 -0.353 0.000 1.167 576 Y CA -0.160 57.645 58.100 -0.492 0.000 1.230 576 Y CB 0.584 38.569 38.460 -0.791 0.000 1.144 576 Y HN 0.167 nan 8.280 nan 0.000 0.529 577 A N 0.274 122.987 122.820 -0.178 0.000 1.917 577 A HA -0.242 4.081 4.320 0.005 0.000 0.219 577 A C 1.862 179.380 177.584 -0.109 0.000 1.182 577 A CA 2.339 54.304 52.037 -0.119 0.000 0.633 577 A CB -0.388 18.551 19.000 -0.103 0.000 0.819 577 A HN 0.348 nan 8.150 nan 0.000 0.448 578 D N -0.061 120.267 120.400 -0.120 0.000 2.144 578 D HA -0.114 4.529 4.640 0.005 0.000 0.199 578 D C 1.960 178.195 176.300 -0.109 0.000 0.984 578 D CA 0.950 54.887 54.000 -0.105 0.000 0.834 578 D CB -0.341 40.394 40.800 -0.109 0.000 0.955 578 D HN 0.476 nan 8.370 nan 0.000 0.465 579 L N -0.084 121.050 121.223 -0.147 0.000 1.994 579 L HA -0.177 4.166 4.340 0.005 0.000 0.208 579 L C 2.383 179.219 176.870 -0.057 0.000 1.071 579 L CA 0.664 55.385 54.840 -0.198 0.000 0.745 579 L CB -0.343 41.447 42.059 -0.449 0.000 0.892 579 L HN 0.043 nan 8.230 nan 0.000 0.431 580 L N -0.554 120.647 121.223 -0.037 0.000 2.131 580 L HA -0.208 4.135 4.340 0.005 0.000 0.210 580 L C 2.328 179.190 176.870 -0.013 0.000 1.092 580 L CA 1.469 56.318 54.840 0.014 0.000 0.759 580 L CB -0.516 41.539 42.059 -0.007 0.000 0.903 580 L HN 0.175 nan 8.230 nan 0.000 0.435 581 L N -1.211 119.985 121.223 -0.045 0.000 2.362 581 L HA -0.150 4.193 4.340 0.005 0.000 0.219 581 L C 2.534 179.389 176.870 -0.025 0.000 1.134 581 L CA 0.623 55.437 54.840 -0.043 0.000 0.807 581 L CB -0.405 41.621 42.059 -0.056 0.000 0.927 581 L HN 0.213 nan 8.230 nan 0.000 0.447 582 R N -0.191 120.297 120.500 -0.020 0.000 2.159 582 R HA -0.203 4.140 4.340 0.005 0.000 0.237 582 R C 1.612 177.904 176.300 -0.015 0.000 1.131 582 R CA 1.746 57.835 56.100 -0.017 0.000 0.982 582 R CB -0.192 30.103 30.300 -0.008 0.000 0.868 582 R HN 0.360 nan 8.270 nan 0.000 0.453 583 D N -0.511 119.894 120.400 0.008 0.000 2.369 583 D HA -0.016 4.627 4.640 0.005 0.000 0.231 583 D C 1.498 177.820 176.300 0.037 0.000 0.967 583 D CA 0.332 54.347 54.000 0.024 0.000 0.905 583 D CB 0.240 41.079 40.800 0.064 0.000 1.044 583 D HN -0.084 nan 8.370 nan 0.000 0.487 584 L N 0.828 122.066 121.223 0.026 0.000 2.156 584 L HA 0.137 4.480 4.340 0.005 0.000 0.208 584 L C 2.360 179.228 176.870 -0.003 0.000 1.095 584 L CA 0.893 55.743 54.840 0.016 0.000 0.770 584 L CB -0.655 41.390 42.059 -0.023 0.000 0.914 584 L HN 0.019 nan 8.230 nan 0.000 0.439 585 R N 0.079 120.571 120.500 -0.014 0.000 2.159 585 R HA -0.214 4.129 4.340 0.005 0.000 0.252 585 R C 0.859 177.151 176.300 -0.013 0.000 1.144 585 R CA 1.859 57.948 56.100 -0.018 0.000 0.961 585 R CB 0.051 30.340 30.300 -0.018 0.000 0.877 585 R HN 0.296 nan 8.270 nan 0.000 0.444 586 E N -0.212 119.988 120.200 -0.000 0.000 2.624 586 E HA 0.140 4.493 4.350 0.005 0.000 0.210 586 E C -0.439 176.163 176.600 0.003 0.000 0.997 586 E CA 0.044 56.445 56.400 0.001 0.000 0.999 586 E CB 0.885 30.592 29.700 0.012 0.000 1.040 586 E HN 0.297 nan 8.360 nan 0.000 0.469 587 R N 0.769 121.271 120.500 0.003 0.000 2.740 587 R HA 0.465 4.808 4.340 0.005 0.000 0.282 587 R C -2.675 173.577 176.300 -0.081 0.000 0.969 587 R CA -2.088 54.015 56.100 0.004 0.000 0.918 587 R CB 1.458 31.814 30.300 0.093 0.000 1.175 587 R HN -0.172 nan 8.270 nan 0.000 0.464 588 P HA 0.050 nan 4.420 nan 0.000 0.272 588 P C -1.123 176.066 177.300 -0.184 0.000 1.223 588 P CA -0.278 62.545 63.100 -0.461 0.000 0.784 588 P CB 0.814 31.724 31.700 -1.317 0.000 0.923 589 V N 2.249 122.115 119.914 -0.080 0.000 2.789 589 V HA 0.470 4.593 4.120 0.005 0.000 0.311 589 V C -0.700 175.408 176.094 0.024 0.000 1.073 589 V CA -0.349 61.996 62.300 0.074 0.000 0.921 589 V CB 2.252 34.144 31.823 0.115 0.000 1.009 589 V HN 0.439 nan 8.190 nan 0.000 0.426 590 S N 6.286 121.989 115.700 0.005 0.000 2.565 590 S HA 0.747 5.220 4.470 0.005 0.000 0.290 590 S C -0.676 173.633 174.600 -0.484 0.000 1.150 590 S CA -0.507 57.518 58.200 -0.292 0.000 1.058 590 S CB 1.325 64.291 63.200 -0.390 0.000 1.032 590 S HN 0.621 nan 8.310 nan 0.000 0.510 591 L N 2.057 122.886 121.223 -0.656 0.000 2.334 591 L HA 0.679 5.022 4.340 0.005 0.000 0.273 591 L C -0.925 175.441 176.870 -0.840 0.000 1.013 591 L CA -1.001 53.432 54.840 -0.679 0.000 0.816 591 L CB 1.502 43.275 42.059 -0.477 0.000 1.278 591 L HN 0.278 nan 8.230 nan 0.000 0.431 592 V N 2.845 122.339 119.914 -0.701 0.000 2.350 592 V HA 0.429 4.552 4.120 0.005 0.000 0.285 592 V C -0.109 175.793 176.094 -0.320 0.000 1.014 592 V CA -0.539 61.474 62.300 -0.478 0.000 0.831 592 V CB 1.295 32.921 31.823 -0.328 0.000 1.000 592 V HN 0.689 nan 8.190 nan 0.000 0.433 593 R N 2.918 123.301 120.500 -0.195 0.000 2.460 593 R HA 0.727 5.070 4.340 0.005 0.000 0.303 593 R C 0.336 176.644 176.300 0.013 0.000 0.968 593 R CA -0.499 55.555 56.100 -0.076 0.000 0.889 593 R CB 1.986 32.298 30.300 0.020 0.000 1.123 593 R HN 0.820 nan 8.270 nan 0.000 0.455 594 G N 3.243 112.041 108.800 -0.003 0.000 3.418 594 G HA2 0.190 4.153 3.960 0.005 0.000 0.325 594 G HA3 0.190 4.153 3.960 0.005 0.000 0.325 594 G C -1.696 173.209 174.900 0.007 0.000 1.556 594 G CA -1.083 44.026 45.100 0.014 0.000 1.047 594 G HN 0.419 nan 8.290 nan 0.000 0.500 595 P HA -0.064 nan 4.420 nan 0.000 0.221 595 P C 0.101 177.390 177.300 -0.019 0.000 1.145 595 P CA 1.025 64.122 63.100 -0.006 0.000 0.795 595 P CB 0.649 32.342 31.700 -0.013 0.000 0.775 596 D N -0.664 119.728 120.400 -0.013 0.000 2.538 596 D HA 0.280 4.923 4.640 0.005 0.000 0.231 596 D C 1.107 177.403 176.300 -0.006 0.000 1.229 596 D CA 0.314 54.304 54.000 -0.017 0.000 0.828 596 D CB 0.977 41.766 40.800 -0.018 0.000 1.035 596 D HN 0.145 nan 8.370 nan 0.000 0.495 597 G N 2.055 110.855 108.800 -0.001 0.000 2.760 597 G HA2 -0.279 3.684 3.960 0.005 0.000 0.246 597 G HA3 -0.279 3.684 3.960 0.005 0.000 0.246 597 G C 0.899 175.803 174.900 0.007 0.000 1.359 597 G CA -0.217 44.885 45.100 0.004 0.000 0.861 597 G HN 0.283 nan 8.290 nan 0.000 0.541 598 I N -1.689 118.886 120.570 0.008 0.000 2.916 598 I HA 0.253 4.426 4.170 0.005 0.000 0.267 598 I C 2.007 178.131 176.117 0.011 0.000 1.263 598 I CA 1.788 63.094 61.300 0.011 0.000 1.471 598 I CB -0.430 37.577 38.000 0.011 0.000 1.089 598 I HN 0.724 nan 8.210 nan 0.000 0.468 599 G N 1.013 109.817 108.800 0.007 0.000 2.712 599 G HA2 0.310 4.273 3.960 0.005 0.000 0.212 599 G HA3 0.310 4.273 3.960 0.005 0.000 0.212 599 G C 0.789 175.692 174.900 0.005 0.000 1.142 599 G CA 0.380 45.483 45.100 0.006 0.000 0.789 599 G HN 0.567 nan 8.290 nan 0.000 0.535 600 G N -0.323 108.481 108.800 0.006 0.000 2.641 600 G HA2 0.550 4.513 3.960 0.005 0.000 0.239 600 G HA3 0.550 4.513 3.960 0.005 0.000 0.239 600 G C -0.740 174.168 174.900 0.014 0.000 1.402 600 G CA -0.462 44.642 45.100 0.006 0.000 1.046 600 G HN 0.205 nan 8.290 nan 0.000 0.565 601 E N -1.331 118.880 120.200 0.018 0.000 2.239 601 E HA 0.636 4.989 4.350 0.005 0.000 0.261 601 E C -0.444 176.187 176.600 0.052 0.000 1.016 601 E CA -0.450 55.970 56.400 0.033 0.000 0.882 601 E CB 1.775 31.493 29.700 0.030 0.000 1.190 601 E HN 0.257 nan 8.360 nan 0.000 0.415 602 L N 1.330 122.600 121.223 0.077 0.000 2.346 602 L HA 0.499 4.842 4.340 0.005 0.000 0.274 602 L C -0.905 176.083 176.870 0.197 0.000 1.007 602 L CA -0.992 53.911 54.840 0.105 0.000 0.818 602 L CB 0.947 43.055 42.059 0.081 0.000 1.284 602 L HN 0.391 nan 8.230 nan 0.000 0.424 603 F N 3.297 123.246 119.950 -0.001 0.000 2.388 603 F HA 0.395 4.925 4.527 0.005 0.000 0.358 603 F C -0.826 174.978 175.800 0.006 0.000 1.122 603 F CA -1.487 56.521 58.000 0.013 0.000 1.056 603 F CB 0.949 39.940 39.000 -0.015 0.000 1.155 603 F HN 0.198 nan 8.300 nan 0.000 0.461 604 F N 6.982 126.781 119.950 -0.251 0.000 2.375 604 F HA 0.355 4.885 4.527 0.004 0.000 0.362 604 F C -0.240 175.138 175.800 -0.703 0.000 1.129 604 F CA -0.138 57.619 58.000 -0.405 0.000 1.154 604 F CB 0.393 39.269 39.000 -0.206 0.000 1.205 604 F HN 0.580 nan 8.300 nan 0.000 0.513 605 Q N 5.976 125.174 119.800 -1.004 0.000 2.322 605 Q HA 0.313 4.656 4.340 0.005 0.000 0.265 605 Q C -0.246 175.433 176.000 -0.535 0.000 0.985 605 Q CA -0.582 54.720 55.803 -0.835 0.000 0.849 605 Q CB 1.694 29.855 28.738 -0.961 0.000 1.274 605 Q HN 0.795 nan 8.270 nan 0.000 0.449 606 K N 1.563 121.758 120.400 -0.341 0.000 2.329 606 K HA 0.148 4.471 4.320 0.005 0.000 0.198 606 K C -0.309 176.005 176.600 -0.476 0.000 1.085 606 K CA 0.353 56.395 56.287 -0.407 0.000 0.961 606 K CB 0.628 32.808 32.500 -0.534 0.000 0.971 606 K HN 0.601 nan 8.250 nan 0.000 0.502 607 H N -0.824 118.238 119.070 -0.012 0.000 2.679 607 H HA 0.664 5.222 4.556 0.004 0.000 0.367 607 H C -1.262 174.091 175.328 0.042 0.000 1.162 607 H CA -1.064 55.002 56.048 0.030 0.000 1.181 607 H CB 2.193 31.998 29.762 0.073 0.000 1.693 607 H HN 0.105 nan 8.280 nan 0.000 0.538 608 A N 0.651 123.578 122.820 0.178 0.000 2.488 608 A HA 0.636 4.959 4.320 0.005 0.000 0.295 608 A C 0.281 177.927 177.584 0.104 0.000 1.045 608 A CA -0.056 52.057 52.037 0.126 0.000 0.703 608 A CB 1.076 20.126 19.000 0.083 0.000 1.271 608 A HN 0.832 nan 8.150 nan 0.000 0.400 609 A N 1.978 124.853 122.820 0.091 0.000 1.878 609 A HA 0.276 4.598 4.320 0.005 0.000 0.213 609 A C 1.074 178.689 177.584 0.052 0.000 1.192 609 A CA 0.772 52.849 52.037 0.066 0.000 0.619 609 A CB 0.067 19.102 19.000 0.058 0.000 0.837 609 A HN 0.685 nan 8.150 nan 0.000 0.446 610 R N -0.288 120.244 120.500 0.052 0.000 2.409 610 R HA 0.608 4.951 4.340 0.005 0.000 0.313 610 R C -1.763 174.564 176.300 0.044 0.000 0.953 610 R CA -0.278 55.847 56.100 0.042 0.000 0.849 610 R CB 1.433 31.754 30.300 0.036 0.000 1.171 610 R HN 0.245 nan 8.270 nan 0.000 0.458 611 L N 3.092 124.337 121.223 0.038 0.000 2.307 611 L HA 0.412 4.755 4.340 0.005 0.000 0.284 611 L C 0.639 177.528 176.870 0.031 0.000 1.023 611 L CA -0.415 54.446 54.840 0.036 0.000 0.810 611 L CB 1.739 43.817 42.059 0.032 0.000 1.231 611 L HN 0.455 nan 8.230 nan 0.000 0.423 612 K N 4.574 124.993 120.400 0.033 0.000 2.681 612 K HA 0.409 4.732 4.320 0.005 0.000 0.211 612 K C -0.540 176.077 176.600 0.028 0.000 1.075 612 K CA 0.014 56.318 56.287 0.029 0.000 1.141 612 K CB 0.186 32.704 32.500 0.031 0.000 0.896 612 K HN 0.483 nan 8.250 nan 0.000 0.470 613 I N 2.342 122.928 120.570 0.027 0.000 2.460 613 I HA 0.199 4.372 4.170 0.005 0.000 0.277 613 I C -2.473 173.655 176.117 0.018 0.000 1.057 613 I CA -2.446 58.870 61.300 0.026 0.000 1.179 613 I CB 1.069 39.089 38.000 0.033 0.000 1.329 613 I HN -0.205 nan 8.210 nan 0.000 0.478 614 P HA 0.030 nan 4.420 nan 0.000 0.258 614 P C 0.975 178.277 177.300 0.004 0.000 1.187 614 P CA 0.935 64.040 63.100 0.009 0.000 0.767 614 P CB 0.503 32.207 31.700 0.007 0.000 0.770 615 G N 3.504 112.305 108.800 0.002 0.000 2.238 615 G HA2 -0.239 3.724 3.960 0.005 0.000 0.217 615 G HA3 -0.239 3.724 3.960 0.005 0.000 0.217 615 G C 0.246 175.143 174.900 -0.005 0.000 0.996 615 G CA -0.357 44.741 45.100 -0.004 0.000 0.632 615 G HN 0.593 nan 8.290 nan 0.000 0.503 616 I N 2.222 122.793 120.570 0.001 0.000 2.648 616 I HA 0.418 4.591 4.170 0.005 0.000 0.284 616 I C 0.469 176.585 176.117 -0.002 0.000 1.153 616 I CA -0.389 60.912 61.300 0.002 0.000 1.426 616 I CB 0.900 38.907 38.000 0.013 0.000 1.381 616 I HN -0.013 nan 8.210 nan 0.000 0.571 617 V N 7.765 127.673 119.914 -0.010 0.000 2.439 617 V HA 0.246 4.369 4.120 0.005 0.000 0.282 617 V C -0.125 175.961 176.094 -0.013 0.000 1.039 617 V CA -0.525 61.767 62.300 -0.013 0.000 0.913 617 V CB 1.370 33.179 31.823 -0.022 0.000 0.983 617 V HN 0.678 nan 8.190 nan 0.000 0.460 618 Q N 4.357 124.155 119.800 -0.004 0.000 2.303 618 Q HA 0.536 4.879 4.340 0.005 0.000 0.257 618 Q C -0.702 175.296 176.000 -0.003 0.000 0.941 618 Q CA -0.357 55.448 55.803 0.004 0.000 0.931 618 Q CB 1.776 30.524 28.738 0.018 0.000 1.215 618 Q HN 0.603 nan 8.270 nan 0.000 0.437 619 L N 0.974 122.190 121.223 -0.012 0.000 2.468 619 L HA 0.207 4.550 4.340 0.005 0.000 0.254 619 L C 0.410 177.285 176.870 0.009 0.000 1.171 619 L CA -0.715 54.112 54.840 -0.021 0.000 0.809 619 L CB 0.348 42.366 42.059 -0.068 0.000 1.155 619 L HN 0.603 nan 8.230 nan 0.000 0.473 620 D N 0.677 121.082 120.400 0.010 0.000 2.417 620 D HA 0.049 4.692 4.640 0.005 0.000 0.250 620 D C -1.786 174.541 176.300 0.046 0.000 1.166 620 D CA -1.246 52.770 54.000 0.026 0.000 0.881 620 D CB 1.237 42.052 40.800 0.025 0.000 1.164 620 D HN 0.134 nan 8.370 nan 0.000 0.467 621 P HA -0.108 nan 4.420 nan 0.000 0.219 621 P C 0.856 178.195 177.300 0.065 0.000 1.146 621 P CA 1.343 64.479 63.100 0.059 0.000 0.808 621 P CB 0.087 31.810 31.700 0.037 0.000 0.779 622 A N -0.835 122.017 122.820 0.055 0.000 2.125 622 A HA -0.130 4.193 4.320 0.005 0.000 0.219 622 A C 1.982 179.616 177.584 0.083 0.000 1.156 622 A CA 1.078 53.150 52.037 0.058 0.000 0.671 622 A CB -1.485 17.544 19.000 0.048 0.000 0.794 622 A HN 0.182 nan 8.150 nan 0.000 0.459 623 L N -1.302 119.980 121.223 0.098 0.000 2.376 623 L HA 0.012 4.355 4.340 0.005 0.000 0.219 623 L C 0.306 177.288 176.870 0.187 0.000 1.133 623 L CA 0.710 55.631 54.840 0.136 0.000 0.816 623 L CB 0.057 42.181 42.059 0.108 0.000 0.933 623 L HN 0.236 nan 8.230 nan 0.000 0.449 624 D N -1.086 119.422 120.400 0.181 0.000 2.934 624 D HA 0.202 4.845 4.640 0.005 0.000 0.249 624 D C -2.563 173.850 176.300 0.189 0.000 1.293 624 D CA -1.514 52.627 54.000 0.234 0.000 0.812 624 D CB 0.978 41.990 40.800 0.353 0.000 1.439 624 D HN -0.206 nan 8.370 nan 0.000 0.555 625 P HA 0.274 nan 4.420 nan 0.000 0.265 625 P C 0.948 178.185 177.300 -0.105 0.000 1.187 625 P CA 0.823 63.932 63.100 0.016 0.000 0.766 625 P CB 0.751 32.459 31.700 0.013 0.000 0.820 626 G N 0.388 109.073 108.800 -0.192 0.000 2.157 626 G HA2 -0.166 3.797 3.960 0.005 0.000 0.248 626 G HA3 -0.166 3.797 3.960 0.005 0.000 0.248 626 G C 0.035 174.529 174.900 -0.676 0.000 0.979 626 G CA -0.318 44.546 45.100 -0.394 0.000 0.650 626 G HN 0.706 nan 8.290 nan 0.000 0.529 627 H N -0.608 118.366 119.070 -0.160 0.000 2.928 627 H HA 0.467 5.026 4.556 0.004 0.000 0.371 627 H C -2.467 172.723 175.328 -0.230 0.000 1.186 627 H CA -1.488 54.368 56.048 -0.320 0.000 1.134 627 H CB 1.527 30.803 29.762 -0.811 0.000 1.824 627 H HN 0.087 nan 8.280 nan 0.000 0.554 628 P HA 0.139 nan 4.420 nan 0.000 0.274 628 P C -2.518 174.851 177.300 0.114 0.000 1.260 628 P CA -1.248 61.882 63.100 0.051 0.000 0.793 628 P CB -0.335 31.426 31.700 0.103 0.000 1.048 629 P HA 0.042 nan 4.420 nan 0.000 0.267 629 P C -0.173 177.247 177.300 0.200 0.000 1.200 629 P CA 0.478 63.660 63.100 0.137 0.000 0.772 629 P CB 0.262 32.007 31.700 0.075 0.000 0.855 630 L N 2.150 123.476 121.223 0.171 0.000 2.475 630 L HA 0.277 4.620 4.340 0.005 0.000 0.250 630 L C 0.494 177.351 176.870 -0.021 0.000 1.224 630 L CA -0.261 54.617 54.840 0.062 0.000 0.821 630 L CB -0.021 42.020 42.059 -0.031 0.000 1.141 630 L HN 0.193 nan 8.230 nan 0.000 0.494 631 L N 0.642 121.818 121.223 -0.079 0.000 2.341 631 L HA 0.583 4.926 4.340 0.005 0.000 0.267 631 L C -0.616 176.199 176.870 -0.091 0.000 1.009 631 L CA -0.509 54.292 54.840 -0.064 0.000 0.819 631 L CB 1.763 43.795 42.059 -0.045 0.000 1.323 631 L HN 0.505 nan 8.230 nan 0.000 0.425 632 Q N 2.260 122.024 119.800 -0.060 0.000 2.268 632 Q HA 0.553 4.896 4.340 0.005 0.000 0.266 632 Q C -1.862 174.119 176.000 -0.032 0.000 1.006 632 Q CA -0.473 55.294 55.803 -0.060 0.000 0.824 632 Q CB 2.575 31.266 28.738 -0.079 0.000 1.306 632 Q HN 0.622 nan 8.270 nan 0.000 0.424 633 I N 4.300 124.854 120.570 -0.027 0.000 2.355 633 I HA 0.393 4.566 4.170 0.005 0.000 0.288 633 I C 0.422 176.511 176.117 -0.047 0.000 0.999 633 I CA -0.380 60.898 61.300 -0.037 0.000 1.163 633 I CB 1.243 39.209 38.000 -0.056 0.000 1.316 633 I HN 0.652 nan 8.210 nan 0.000 0.454 634 R N 3.424 123.898 120.500 -0.042 0.000 2.508 634 R HA 0.220 4.563 4.340 0.005 0.000 0.300 634 R C -0.094 176.180 176.300 -0.043 0.000 0.970 634 R CA -0.103 55.974 56.100 -0.040 0.000 1.102 634 R CB 0.629 30.911 30.300 -0.031 0.000 1.246 634 R HN 0.681 nan 8.270 nan 0.000 0.539 635 S N -1.672 113.998 115.700 -0.049 0.000 2.607 635 S HA 0.583 5.056 4.470 0.005 0.000 0.273 635 S C 0.607 175.172 174.600 -0.057 0.000 1.148 635 S CA -0.490 57.681 58.200 -0.048 0.000 0.833 635 S CB 1.861 65.039 63.200 -0.036 0.000 1.130 635 S HN -0.018 nan 8.310 nan 0.000 0.470 636 A N 0.870 123.656 122.820 -0.055 0.000 1.933 636 A HA -0.003 4.320 4.320 0.005 0.000 0.218 636 A C 1.764 179.326 177.584 -0.037 0.000 1.175 636 A CA 1.871 53.875 52.037 -0.055 0.000 0.628 636 A CB -1.188 17.777 19.000 -0.058 0.000 0.814 636 A HN 0.906 nan 8.150 nan 0.000 0.444 637 E N 0.211 120.393 120.200 -0.030 0.000 2.077 637 E HA -0.069 4.284 4.350 0.005 0.000 0.193 637 E C 2.209 178.801 176.600 -0.012 0.000 0.989 637 E CA 1.422 57.812 56.400 -0.017 0.000 0.800 637 E CB -0.414 29.277 29.700 -0.015 0.000 0.746 637 E HN 0.595 nan 8.360 nan 0.000 0.452 638 A N 0.568 123.375 122.820 -0.021 0.000 1.930 638 A HA -0.108 4.215 4.320 0.005 0.000 0.217 638 A C 2.143 179.714 177.584 -0.022 0.000 1.175 638 A CA 1.009 53.036 52.037 -0.015 0.000 0.627 638 A CB -0.543 18.444 19.000 -0.021 0.000 0.815 638 A HN 0.243 nan 8.150 nan 0.000 0.443 639 L N -0.057 121.126 121.223 -0.067 0.000 2.017 639 L HA -0.102 4.240 4.340 0.005 0.000 0.208 639 L C 2.373 179.218 176.870 -0.042 0.000 1.073 639 L CA 1.966 56.720 54.840 -0.142 0.000 0.745 639 L CB -0.465 41.481 42.059 -0.188 0.000 0.894 639 L HN 0.150 nan 8.230 nan 0.000 0.432 640 V N -0.033 119.884 119.914 0.004 0.000 2.515 640 V HA -0.155 3.968 4.120 0.005 0.000 0.250 640 V C 2.593 178.714 176.094 0.045 0.000 1.058 640 V CA 1.556 63.883 62.300 0.046 0.000 1.064 640 V CB -1.537 30.314 31.823 0.047 0.000 0.675 640 V HN 0.634 nan 8.190 nan 0.000 0.461 641 G N -0.168 108.653 108.800 0.034 0.000 2.422 641 G HA2 -0.206 3.757 3.960 0.005 0.000 0.218 641 G HA3 -0.206 3.757 3.960 0.005 0.000 0.218 641 G C 1.754 176.688 174.900 0.057 0.000 1.146 641 G CA 1.026 46.149 45.100 0.038 0.000 0.769 641 G HN 0.597 nan 8.290 nan 0.000 0.547 642 A N 0.151 123.023 122.820 0.087 0.000 1.902 642 A HA 0.086 4.409 4.320 0.005 0.000 0.217 642 A C 2.586 180.230 177.584 0.100 0.000 1.181 642 A CA 1.760 53.876 52.037 0.133 0.000 0.623 642 A CB -0.564 18.626 19.000 0.316 0.000 0.818 642 A HN 0.253 nan 8.150 nan 0.000 0.443 643 V N 0.254 120.228 119.914 0.100 0.000 2.427 643 V HA -0.272 3.851 4.120 0.005 0.000 0.248 643 V C 2.746 178.862 176.094 0.036 0.000 1.051 643 V CA 2.283 64.601 62.300 0.031 0.000 1.048 643 V CB -0.761 31.054 31.823 -0.012 0.000 0.666 643 V HN 0.772 nan 8.190 nan 0.000 0.456 644 Q N 0.013 119.841 119.800 0.048 0.000 2.181 644 Q HA -0.175 4.168 4.340 0.005 0.000 0.205 644 Q C 1.704 177.731 176.000 0.045 0.000 0.980 644 Q CA 1.809 57.641 55.803 0.049 0.000 0.862 644 Q CB -0.282 28.483 28.738 0.046 0.000 0.905 644 Q HN 0.454 nan 8.270 nan 0.000 0.429 645 M N -0.992 118.631 119.600 0.039 0.000 2.530 645 M HA 0.309 4.792 4.480 0.005 0.000 0.231 645 M C 0.826 177.141 176.300 0.024 0.000 1.180 645 M CA 0.807 56.129 55.300 0.036 0.000 0.985 645 M CB -0.102 32.522 32.600 0.039 0.000 1.623 645 M HN 0.479 nan 8.290 nan 0.000 0.475 646 G N -0.164 108.643 108.800 0.012 0.000 2.179 646 G HA2 -0.192 3.771 3.960 0.005 0.000 0.220 646 G HA3 -0.192 3.771 3.960 0.005 0.000 0.220 646 G C 0.237 175.104 174.900 -0.055 0.000 0.990 646 G CA 0.106 45.203 45.100 -0.005 0.000 0.646 646 G HN 0.441 nan 8.290 nan 0.000 0.517 647 S N -0.095 115.546 115.700 -0.099 0.000 2.549 647 S HA 0.544 5.017 4.470 0.005 0.000 0.283 647 S C 1.495 175.936 174.600 -0.264 0.000 1.320 647 S CA 0.428 58.468 58.200 -0.266 0.000 1.058 647 S CB 1.141 64.109 63.200 -0.385 0.000 0.882 647 S HN 0.346 nan 8.310 nan 0.000 0.498 648 I N 0.931 121.315 120.570 -0.310 0.000 4.033 648 I HA 0.195 4.368 4.170 0.005 0.000 0.296 648 I C 0.575 176.593 176.117 -0.164 0.000 1.210 648 I CA 0.304 61.514 61.300 -0.150 0.000 1.341 648 I CB 0.317 38.280 38.000 -0.060 0.000 1.369 648 I HN 0.494 nan 8.210 nan 0.000 0.453 649 E N 0.965 120.966 120.200 -0.332 0.000 2.244 649 E HA 0.544 4.897 4.350 0.005 0.000 0.266 649 E C -1.556 174.707 176.600 -0.560 0.000 0.914 649 E CA -0.647 55.645 56.400 -0.181 0.000 0.794 649 E CB 2.418 32.157 29.700 0.065 0.000 1.210 649 E HN -0.098 nan 8.360 nan 0.000 0.414 650 F N 0.953 121.031 119.950 0.214 0.000 2.536 650 F HA 0.321 4.850 4.527 0.005 0.000 0.322 650 F C -0.156 175.864 175.800 0.366 0.000 1.144 650 F CA -0.585 57.514 58.000 0.164 0.000 0.924 650 F CB 1.363 40.446 39.000 0.140 0.000 1.181 650 F HN 0.332 nan 8.300 nan 0.000 0.438 651 H N 0.868 120.023 119.070 0.141 0.000 2.529 651 H HA 0.563 5.121 4.556 0.004 0.000 0.348 651 H C -0.398 175.052 175.328 0.203 0.000 1.079 651 H CA -1.096 55.051 56.048 0.165 0.000 1.198 651 H CB 2.218 32.071 29.762 0.151 0.000 1.521 651 H HN 0.589 nan 8.280 nan 0.000 0.514 652 T N -0.460 114.297 114.554 0.338 0.000 2.945 652 T HA 0.228 4.581 4.350 0.005 0.000 0.286 652 T C -0.148 174.813 174.700 0.434 0.000 1.025 652 T CA -0.958 61.348 62.100 0.342 0.000 1.039 652 T CB 1.311 70.326 68.868 0.245 0.000 1.068 652 T HN 0.335 nan 8.240 nan 0.000 0.497 653 W N 1.182 122.584 121.300 0.169 0.000 2.126 653 W HA 0.336 5.000 4.660 0.007 0.000 0.346 653 W C 0.976 177.644 176.519 0.248 0.000 1.279 653 W CA -0.755 56.728 57.345 0.230 0.000 1.259 653 W CB -0.176 29.434 29.460 0.251 0.000 1.133 653 W HN 0.631 nan 8.180 nan 0.000 0.592 654 N N 1.356 120.387 118.700 0.550 0.000 2.416 654 N HA 0.293 5.036 4.740 0.005 0.000 0.215 654 N C -0.516 175.136 175.510 0.237 0.000 1.208 654 N CA 0.156 53.407 53.050 0.335 0.000 0.834 654 N CB -0.056 38.587 38.487 0.260 0.000 1.072 654 N HN 0.328 nan 8.380 nan 0.000 0.472 655 A N -1.029 122.032 122.820 0.401 0.000 2.556 655 A HA 0.776 5.099 4.320 0.005 0.000 0.294 655 A C -0.444 177.289 177.584 0.248 0.000 1.091 655 A CA -0.533 51.666 52.037 0.271 0.000 0.704 655 A CB 1.276 20.517 19.000 0.401 0.000 1.300 655 A HN 0.051 nan 8.150 nan 0.000 0.406 656 S N 0.516 116.303 115.700 0.144 0.000 2.664 656 S HA 0.444 4.917 4.470 0.005 0.000 0.304 656 S C 1.023 175.661 174.600 0.063 0.000 1.099 656 S CA -0.720 57.533 58.200 0.088 0.000 1.003 656 S CB 1.181 64.420 63.200 0.065 0.000 1.092 656 S HN 0.596 nan 8.310 nan 0.000 0.525 657 L N 1.369 122.605 121.223 0.022 0.000 2.263 657 L HA -0.191 4.152 4.340 0.005 0.000 0.216 657 L C 2.546 179.431 176.870 0.025 0.000 1.111 657 L CA 1.823 56.667 54.840 0.008 0.000 0.773 657 L CB -1.962 40.089 42.059 -0.013 0.000 0.906 657 L HN 0.901 nan 8.230 nan 0.000 0.439 658 A N -0.510 122.327 122.820 0.028 0.000 1.917 658 A HA -0.189 4.134 4.320 0.005 0.000 0.219 658 A C 1.226 178.831 177.584 0.035 0.000 1.182 658 A CA 1.765 53.817 52.037 0.025 0.000 0.633 658 A CB -0.232 18.781 19.000 0.021 0.000 0.819 658 A HN 0.523 nan 8.150 nan 0.000 0.448 659 N N -1.119 117.613 118.700 0.052 0.000 2.875 659 N HA 0.194 4.937 4.740 0.005 0.000 0.253 659 N C -0.303 175.280 175.510 0.122 0.000 1.296 659 N CA -0.246 52.846 53.050 0.070 0.000 0.816 659 N CB 0.470 38.981 38.487 0.041 0.000 1.504 659 N HN 0.125 nan 8.380 nan 0.000 0.582 660 L N 1.050 122.380 121.223 0.179 0.000 2.622 660 L HA 0.087 4.430 4.340 0.005 0.000 0.233 660 L C 0.930 178.123 176.870 0.540 0.000 1.156 660 L CA 0.706 55.750 54.840 0.340 0.000 0.866 660 L CB 0.169 42.397 42.059 0.281 0.000 0.980 660 L HN 0.304 nan 8.230 nan 0.000 0.448 661 E N -0.084 120.323 120.200 0.346 0.000 2.498 661 E HA 0.169 4.522 4.350 0.005 0.000 0.203 661 E C 0.071 176.716 176.600 0.075 0.000 1.013 661 E CA 0.156 56.791 56.400 0.393 0.000 0.927 661 E CB 0.510 30.376 29.700 0.276 0.000 1.012 661 E HN 0.172 nan 8.360 nan 0.000 0.482 662 R N 1.144 121.604 120.500 -0.067 0.000 2.472 662 R HA 0.358 4.701 4.340 0.005 0.000 0.294 662 R C -2.725 173.399 176.300 -0.292 0.000 1.243 662 R CA -2.179 53.808 56.100 -0.189 0.000 1.023 662 R CB 1.269 31.527 30.300 -0.070 0.000 1.157 662 R HN -0.106 nan 8.270 nan 0.000 0.530 663 P HA -0.046 nan 4.420 nan 0.000 0.266 663 P C 0.153 177.349 177.300 -0.173 0.000 1.193 663 P CA 0.282 63.070 63.100 -0.519 0.000 0.770 663 P CB 0.633 31.901 31.700 -0.720 0.000 0.836 664 D N 1.864 122.220 120.400 -0.074 0.000 2.424 664 D HA 0.109 4.752 4.640 0.005 0.000 0.220 664 D C 0.367 176.669 176.300 0.003 0.000 1.150 664 D CA -0.216 53.777 54.000 -0.011 0.000 0.831 664 D CB 0.072 40.885 40.800 0.021 0.000 0.981 664 D HN 0.407 nan 8.370 nan 0.000 0.500 665 R N -1.249 119.256 120.500 0.007 0.000 2.774 665 R HA 0.516 4.859 4.340 0.005 0.000 0.279 665 R C -1.782 174.585 176.300 0.112 0.000 1.022 665 R CA -1.125 54.984 56.100 0.015 0.000 0.855 665 R CB 0.319 30.646 30.300 0.046 0.000 1.279 665 R HN -0.006 nan 8.270 nan 0.000 0.485 666 F N -0.719 119.241 119.950 0.017 0.000 2.613 666 F HA 0.854 5.383 4.527 0.004 0.000 0.314 666 F C -1.648 174.182 175.800 0.050 0.000 1.075 666 F CA -1.227 56.797 58.000 0.040 0.000 0.945 666 F CB 1.856 40.886 39.000 0.050 0.000 1.310 666 F HN 0.250 nan 8.300 nan 0.000 0.467 667 V N 2.976 123.065 119.914 0.290 0.000 2.735 667 V HA 0.538 4.660 4.120 0.005 0.000 0.310 667 V C -0.698 175.510 176.094 0.190 0.000 1.061 667 V CA -0.829 61.546 62.300 0.124 0.000 0.913 667 V CB 1.955 33.801 31.823 0.039 0.000 1.005 667 V HN 0.799 nan 8.190 nan 0.000 0.428 668 L N 3.617 124.911 121.223 0.118 0.000 2.349 668 L HA 0.591 4.934 4.340 0.005 0.000 0.278 668 L C -0.944 175.949 176.870 0.038 0.000 0.996 668 L CA -0.343 54.550 54.840 0.088 0.000 0.825 668 L CB 1.905 44.031 42.059 0.112 0.000 1.243 668 L HN 0.592 nan 8.230 nan 0.000 0.412 669 D N 4.256 124.644 120.400 -0.020 0.000 2.381 669 D HA 0.315 4.957 4.640 0.005 0.000 0.235 669 D C -0.938 175.372 176.300 0.016 0.000 1.068 669 D CA -0.485 53.543 54.000 0.047 0.000 0.832 669 D CB 1.744 42.534 40.800 -0.017 0.000 1.101 669 D HN 0.176 nan 8.370 nan 0.000 0.515 670 L N 4.045 125.327 121.223 0.097 0.000 2.342 670 L HA 0.205 4.548 4.340 0.005 0.000 0.285 670 L C 0.283 177.219 176.870 0.110 0.000 1.095 670 L CA -0.088 54.804 54.840 0.088 0.000 0.843 670 L CB 0.700 42.830 42.059 0.119 0.000 1.201 670 L HN 0.252 nan 8.230 nan 0.000 0.445 671 D N 6.051 126.517 120.400 0.110 0.000 2.392 671 D HA 0.340 4.983 4.640 0.005 0.000 0.228 671 D C -2.517 173.882 176.300 0.166 0.000 1.074 671 D CA -1.823 52.271 54.000 0.157 0.000 0.838 671 D CB 1.635 42.560 40.800 0.208 0.000 1.067 671 D HN 0.165 nan 8.370 nan 0.000 0.511 672 P HA 0.196 nan 4.420 nan 0.000 0.280 672 P C -0.362 176.990 177.300 0.087 0.000 1.272 672 P CA -0.642 62.515 63.100 0.096 0.000 0.819 672 P CB 1.208 32.957 31.700 0.081 0.000 1.122 673 D N 1.319 121.755 120.400 0.061 0.000 2.351 673 D HA 0.054 4.697 4.640 0.005 0.000 0.251 673 D C -1.208 175.122 176.300 0.051 0.000 1.137 673 D CA -1.927 52.102 54.000 0.047 0.000 0.879 673 D CB 0.723 41.539 40.800 0.028 0.000 1.181 673 D HN 0.189 nan 8.370 nan 0.000 0.448 674 P HA -0.055 nan 4.420 nan 0.000 0.234 674 P C 0.115 177.439 177.300 0.039 0.000 1.162 674 P CA 0.456 63.584 63.100 0.046 0.000 0.759 674 P CB 0.195 31.917 31.700 0.036 0.000 0.813 675 A N -0.897 121.943 122.820 0.034 0.000 2.594 675 A HA 0.363 4.686 4.320 0.005 0.000 0.292 675 A C -0.104 177.497 177.584 0.027 0.000 1.026 675 A CA -0.244 51.809 52.037 0.027 0.000 0.983 675 A CB -0.145 18.865 19.000 0.017 0.000 1.233 675 A HN 0.142 nan 8.150 nan 0.000 0.519 676 L N 0.945 122.191 121.223 0.037 0.000 2.317 676 L HA 0.654 4.997 4.340 0.005 0.000 0.281 676 L C -2.526 174.376 176.870 0.053 0.000 1.024 676 L CA -1.894 52.963 54.840 0.028 0.000 0.810 676 L CB 1.012 43.078 42.059 0.012 0.000 1.240 676 L HN 0.007 nan 8.230 nan 0.000 0.427 677 P HA -0.064 nan 4.420 nan 0.000 0.266 677 P C 0.267 177.631 177.300 0.107 0.000 1.195 677 P CA 0.031 63.175 63.100 0.073 0.000 0.768 677 P CB 0.349 32.069 31.700 0.034 0.000 0.838 678 W N 3.366 124.654 121.300 -0.020 0.000 2.342 678 W HA -0.214 4.449 4.660 0.004 0.000 0.297 678 W C 0.948 177.458 176.519 -0.016 0.000 1.213 678 W CA 1.032 58.366 57.345 -0.019 0.000 1.251 678 W CB -0.045 29.401 29.460 -0.024 0.000 1.136 678 W HN 0.259 nan 8.180 nan 0.000 0.526 679 K N 0.540 120.891 120.400 -0.082 0.000 2.160 679 K HA -0.183 4.139 4.320 0.005 0.000 0.206 679 K C 1.800 178.254 176.600 -0.243 0.000 1.047 679 K CA 1.148 57.326 56.287 -0.183 0.000 0.930 679 K CB -0.614 31.857 32.500 -0.048 0.000 0.720 679 K HN 0.185 nan 8.250 nan 0.000 0.450 680 R N 0.450 120.834 120.500 -0.194 0.000 2.096 680 R HA -0.070 4.273 4.340 0.005 0.000 0.235 680 R C 2.221 178.360 176.300 -0.269 0.000 1.127 680 R CA 1.102 57.085 56.100 -0.195 0.000 0.968 680 R CB -0.577 29.640 30.300 -0.139 0.000 0.861 680 R HN 0.241 nan 8.270 nan 0.000 0.440 681 M N 0.556 119.928 119.600 -0.380 0.000 2.200 681 M HA -0.035 4.448 4.480 0.005 0.000 0.265 681 M C 1.884 177.895 176.300 -0.481 0.000 1.066 681 M CA 1.440 56.477 55.300 -0.440 0.000 1.127 681 M CB -0.255 31.963 32.600 -0.637 0.000 1.379 681 M HN 0.018 nan 8.290 nan 0.000 0.420 682 L N -0.300 120.547 121.223 -0.627 0.000 1.994 682 L HA -0.221 4.122 4.340 0.005 0.000 0.208 682 L C 2.273 179.022 176.870 -0.200 0.000 1.071 682 L CA 1.769 56.360 54.840 -0.415 0.000 0.745 682 L CB -0.965 40.866 42.059 -0.380 0.000 0.892 682 L HN 0.373 nan 8.230 nan 0.000 0.431 683 E N 0.223 120.316 120.200 -0.178 0.000 2.110 683 E HA -0.198 4.155 4.350 0.005 0.000 0.193 683 E C 2.266 178.842 176.600 -0.041 0.000 0.988 683 E CA 1.100 57.443 56.400 -0.095 0.000 0.804 683 E CB -0.209 29.430 29.700 -0.102 0.000 0.745 683 E HN 0.499 nan 8.360 nan 0.000 0.458 684 A N 1.073 123.847 122.820 -0.077 0.000 1.933 684 A HA -0.163 4.160 4.320 0.005 0.000 0.218 684 A C 2.344 180.047 177.584 0.198 0.000 1.175 684 A CA 1.772 53.856 52.037 0.078 0.000 0.628 684 A CB -0.760 18.206 19.000 -0.056 0.000 0.814 684 A HN 0.179 nan 8.150 nan 0.000 0.444 685 T N -0.097 114.485 114.554 0.048 0.000 2.737 685 T HA -0.135 4.218 4.350 0.005 0.000 0.265 685 T C 2.075 176.805 174.700 0.050 0.000 1.038 685 T CA 1.401 63.529 62.100 0.047 0.000 1.144 685 T CB -0.237 68.629 68.868 -0.002 0.000 0.866 685 T HN 0.447 nan 8.240 nan 0.000 0.434 686 Q N 0.855 120.674 119.800 0.032 0.000 2.084 686 Q HA 0.028 4.371 4.340 0.005 0.000 0.202 686 Q C 2.510 178.539 176.000 0.049 0.000 0.978 686 Q CA 1.117 56.940 55.803 0.032 0.000 0.844 686 Q CB -0.667 28.082 28.738 0.018 0.000 0.898 686 Q HN 0.494 nan 8.270 nan 0.000 0.426 687 L N 0.341 121.618 121.223 0.091 0.000 2.083 687 L HA -0.160 4.182 4.340 0.005 0.000 0.209 687 L C 2.449 179.353 176.870 0.057 0.000 1.083 687 L CA 0.933 55.840 54.840 0.112 0.000 0.752 687 L CB -0.309 41.894 42.059 0.240 0.000 0.899 687 L HN 0.096 nan 8.230 nan 0.000 0.433 688 S N -0.106 115.624 115.700 0.050 0.000 2.371 688 S HA -0.075 4.398 4.470 0.005 0.000 0.224 688 S C 1.951 176.539 174.600 -0.021 0.000 1.029 688 S CA 0.998 59.173 58.200 -0.041 0.000 0.978 688 S CB -0.197 62.986 63.200 -0.027 0.000 0.833 688 S HN 0.280 nan 8.310 nan 0.000 0.466 689 L N 1.068 122.291 121.223 0.000 0.000 2.093 689 L HA -0.096 4.246 4.340 0.005 0.000 0.208 689 L C 2.617 179.479 176.870 -0.013 0.000 1.085 689 L CA 1.053 55.885 54.840 -0.014 0.000 0.755 689 L CB -0.983 41.072 42.059 -0.008 0.000 0.904 689 L HN 0.288 nan 8.230 nan 0.000 0.435 690 T N 0.183 114.738 114.554 0.001 0.000 2.746 690 T HA -0.190 4.163 4.350 0.005 0.000 0.267 690 T C 1.810 176.510 174.700 0.000 0.000 1.039 690 T CA 1.348 63.450 62.100 0.004 0.000 1.142 690 T CB -0.214 68.663 68.868 0.016 0.000 0.866 690 T HN 0.133 nan 8.240 nan 0.000 0.444 691 L N 0.999 122.220 121.223 -0.003 0.000 2.046 691 L HA 0.068 4.411 4.340 0.005 0.000 0.208 691 L C 2.121 178.983 176.870 -0.014 0.000 1.077 691 L CA 1.576 56.413 54.840 -0.005 0.000 0.747 691 L CB -0.754 41.297 42.059 -0.014 0.000 0.896 691 L HN 0.238 nan 8.230 nan 0.000 0.432 692 L N -0.534 120.680 121.223 -0.015 0.000 2.083 692 L HA -0.212 4.131 4.340 0.005 0.000 0.209 692 L C 2.224 179.088 176.870 -0.010 0.000 1.083 692 L CA 1.239 56.078 54.840 -0.002 0.000 0.752 692 L CB -0.826 41.224 42.059 -0.015 0.000 0.899 692 L HN 0.320 nan 8.230 nan 0.000 0.433 693 D N 0.005 120.393 120.400 -0.021 0.000 2.117 693 D HA -0.171 4.472 4.640 0.005 0.000 0.198 693 D C 2.064 178.357 176.300 -0.011 0.000 0.982 693 D CA 1.108 55.094 54.000 -0.023 0.000 0.828 693 D CB -0.080 40.707 40.800 -0.021 0.000 0.967 693 D HN 0.411 nan 8.370 nan 0.000 0.464 694 E N 0.247 120.443 120.200 -0.006 0.000 2.153 694 E HA -0.082 4.271 4.350 0.005 0.000 0.194 694 E C 2.136 178.734 176.600 -0.004 0.000 0.988 694 E CA 0.359 56.757 56.400 -0.004 0.000 0.811 694 E CB -0.018 29.681 29.700 -0.001 0.000 0.746 694 E HN 0.295 nan 8.360 nan 0.000 0.466 695 L N -0.518 120.706 121.223 0.002 0.000 2.478 695 L HA 0.058 4.401 4.340 0.005 0.000 0.223 695 L C 1.407 178.295 176.870 0.029 0.000 1.140 695 L CA 0.509 55.364 54.840 0.023 0.000 0.842 695 L CB -0.128 41.967 42.059 0.061 0.000 0.953 695 L HN 0.294 nan 8.230 nan 0.000 0.452 696 G N 0.710 109.517 108.800 0.011 0.000 2.137 696 G HA2 -0.254 3.709 3.960 0.005 0.000 0.237 696 G HA3 -0.254 3.709 3.960 0.005 0.000 0.237 696 G C -0.082 174.817 174.900 -0.003 0.000 1.002 696 G CA -0.282 44.818 45.100 0.000 0.000 0.702 696 G HN 0.206 nan 8.290 nan 0.000 0.515 697 L N -0.064 121.161 121.223 0.003 0.000 2.296 697 L HA 0.641 4.984 4.340 0.005 0.000 0.286 697 L C 0.715 177.534 176.870 -0.085 0.000 1.023 697 L CA -1.302 53.531 54.840 -0.011 0.000 0.812 697 L CB 1.577 43.678 42.059 0.070 0.000 1.223 697 L HN 0.143 nan 8.230 nan 0.000 0.421 698 R N 2.871 123.292 120.500 -0.131 0.000 2.340 698 R HA 0.646 4.988 4.340 0.005 0.000 0.300 698 R C -0.774 175.295 176.300 -0.384 0.000 1.069 698 R CA 0.034 55.978 56.100 -0.259 0.000 0.984 698 R CB 1.089 31.260 30.300 -0.216 0.000 1.003 698 R HN 0.685 nan 8.270 nan 0.000 0.459 699 A N 4.208 126.700 122.820 -0.546 0.000 2.374 699 A HA 0.717 5.040 4.320 0.005 0.000 0.317 699 A C -1.498 175.571 177.584 -0.859 0.000 1.094 699 A CA -0.638 51.093 52.037 -0.511 0.000 0.765 699 A CB 0.876 19.715 19.000 -0.270 0.000 1.268 699 A HN 0.615 nan 8.150 nan 0.000 0.438 700 F N 1.137 120.900 119.950 -0.311 0.000 2.449 700 F HA 0.545 5.075 4.527 0.006 0.000 0.342 700 F C -0.183 175.554 175.800 -0.104 0.000 1.127 700 F CA -0.575 57.151 58.000 -0.457 0.000 0.975 700 F CB 1.956 40.212 39.000 -1.239 0.000 1.146 700 F HN 0.477 nan 8.300 nan 0.000 0.444 701 L N 5.429 126.856 121.223 0.339 0.000 2.334 701 L HA 0.672 5.015 4.340 0.005 0.000 0.275 701 L C -0.722 176.471 176.870 0.538 0.000 1.036 701 L CA -0.346 54.727 54.840 0.388 0.000 0.807 701 L CB 1.134 43.329 42.059 0.227 0.000 1.231 701 L HN 0.728 nan 8.230 nan 0.000 0.438 702 K N 1.073 121.694 120.400 0.369 0.000 2.546 702 K HA 0.569 4.892 4.320 0.005 0.000 0.264 702 K C -1.070 175.579 176.600 0.082 0.000 0.937 702 K CA -0.617 55.770 56.287 0.166 0.000 0.833 702 K CB 1.219 33.766 32.500 0.079 0.000 1.378 702 K HN 0.604 nan 8.250 nan 0.000 0.432 703 T N -0.949 113.630 114.554 0.042 0.000 2.898 703 T HA 0.060 4.413 4.350 0.005 0.000 0.301 703 T C 1.185 175.789 174.700 -0.160 0.000 1.049 703 T CA 0.002 62.118 62.100 0.026 0.000 1.095 703 T CB 1.139 70.081 68.868 0.123 0.000 0.976 703 T HN 0.727 nan 8.240 nan 0.000 0.539 704 S N 0.562 116.088 115.700 -0.290 0.000 2.478 704 S HA 0.316 4.789 4.470 0.005 0.000 0.222 704 S C 1.992 176.502 174.600 -0.150 0.000 1.008 704 S CA 0.360 58.264 58.200 -0.493 0.000 0.928 704 S CB -0.788 62.087 63.200 -0.540 0.000 0.781 704 S HN 2.023 nan 8.310 nan 0.000 0.518 705 G N 0.108 108.866 108.800 -0.071 0.000 2.175 705 G HA2 -0.141 3.822 3.960 0.005 0.000 0.244 705 G HA3 -0.141 3.822 3.960 0.005 0.000 0.244 705 G C 0.638 175.528 174.900 -0.016 0.000 0.982 705 G CA 0.194 45.281 45.100 -0.022 0.000 0.641 705 G HN 1.031 nan 8.290 nan 0.000 0.527 706 G N -0.545 108.246 108.800 -0.014 0.000 2.583 706 G HA2 0.527 4.490 3.960 0.005 0.000 0.214 706 G HA3 0.527 4.490 3.960 0.005 0.000 0.214 706 G C 0.913 175.825 174.900 0.019 0.000 2.072 706 G CA 0.918 46.026 45.100 0.014 0.000 0.745 706 G HN 0.418 nan 8.290 nan 0.000 0.762 707 K N -0.691 119.747 120.400 0.063 0.000 2.558 707 K HA 0.295 4.618 4.320 0.005 0.000 0.215 707 K C 0.585 177.312 176.600 0.213 0.000 1.298 707 K CA 0.202 56.560 56.287 0.118 0.000 1.008 707 K CB 1.946 34.509 32.500 0.105 0.000 1.073 707 K HN 0.393 nan 8.250 nan 0.000 0.606 708 G N 0.379 109.273 108.800 0.156 0.000 3.042 708 G HA2 0.598 4.561 3.960 0.005 0.000 0.278 708 G HA3 0.598 4.561 3.960 0.005 0.000 0.278 708 G C -0.888 174.076 174.900 0.107 0.000 1.371 708 G CA -0.547 44.651 45.100 0.163 0.000 1.009 708 G HN -0.192 nan 8.290 nan 0.000 0.523 709 M N 0.232 119.898 119.600 0.109 0.000 2.578 709 M HA 0.433 4.916 4.480 0.005 0.000 0.321 709 M C -0.827 175.587 176.300 0.190 0.000 1.182 709 M CA -0.541 54.815 55.300 0.093 0.000 0.965 709 M CB 1.586 34.251 32.600 0.109 0.000 1.694 709 M HN 0.580 nan 8.290 nan 0.000 0.461 710 H N 1.568 120.711 119.070 0.121 0.000 2.495 710 H HA 0.646 5.205 4.556 0.005 0.000 0.348 710 H C -1.043 174.359 175.328 0.123 0.000 1.113 710 H CA -0.796 55.318 56.048 0.111 0.000 1.195 710 H CB 2.169 32.005 29.762 0.124 0.000 1.521 710 H HN 0.437 nan 8.280 nan 0.000 0.509 711 L N 4.392 125.732 121.223 0.195 0.000 2.343 711 L HA 0.289 4.632 4.340 0.005 0.000 0.278 711 L C -1.193 175.678 176.870 0.002 0.000 0.996 711 L CA -0.787 54.105 54.840 0.087 0.000 0.831 711 L CB 1.341 43.421 42.059 0.036 0.000 1.232 711 L HN 0.298 nan 8.230 nan 0.000 0.413 712 L N 4.606 125.812 121.223 -0.028 0.000 2.296 712 L HA 0.521 4.864 4.340 0.005 0.000 0.286 712 L C -0.326 176.427 176.870 -0.195 0.000 1.023 712 L CA -0.286 54.495 54.840 -0.097 0.000 0.812 712 L CB 1.936 43.965 42.059 -0.050 0.000 1.223 712 L HN 0.196 nan 8.230 nan 0.000 0.421 713 V N 5.386 125.029 119.914 -0.451 0.000 2.349 713 V HA 0.417 4.540 4.120 0.005 0.000 0.284 713 V C -2.140 173.699 176.094 -0.425 0.000 1.014 713 V CA -1.524 60.432 62.300 -0.573 0.000 0.826 713 V CB 1.438 32.519 31.823 -1.237 0.000 1.009 713 V HN 0.594 nan 8.190 nan 0.000 0.431 714 P HA 0.376 nan 4.420 nan 0.000 0.272 714 P C -0.997 176.201 177.300 -0.170 0.000 1.223 714 P CA -0.091 62.832 63.100 -0.296 0.000 0.784 714 P CB 1.548 32.872 31.700 -0.626 0.000 0.923 715 L N 0.825 121.994 121.223 -0.089 0.000 2.434 715 L HA 0.373 4.715 4.340 0.005 0.000 0.260 715 L C 0.486 177.366 176.870 0.016 0.000 0.983 715 L CA -0.972 53.858 54.840 -0.016 0.000 0.820 715 L CB 2.375 44.437 42.059 0.006 0.000 1.361 715 L HN 0.302 nan 8.230 nan 0.000 0.410 716 E N 1.272 121.503 120.200 0.052 0.000 2.398 716 E HA 0.140 4.493 4.350 0.005 0.000 0.263 716 E C -0.425 176.190 176.600 0.025 0.000 1.046 716 E CA -0.367 56.041 56.400 0.013 0.000 0.908 716 E CB 0.667 30.356 29.700 -0.018 0.000 0.963 716 E HN 0.325 nan 8.360 nan 0.000 0.431 717 R N 2.843 123.327 120.500 -0.026 0.000 3.688 717 R HA 0.059 4.401 4.340 0.005 0.000 0.194 717 R C 0.415 176.639 176.300 -0.127 0.000 1.677 717 R CA 0.321 56.394 56.100 -0.045 0.000 1.351 717 R CB -0.081 30.197 30.300 -0.037 0.000 1.338 717 R HN 0.330 nan 8.270 nan 0.000 0.731 718 R N 0.190 120.518 120.500 -0.288 0.000 2.549 718 R HA 0.133 4.476 4.340 0.005 0.000 0.344 718 R C -0.578 175.332 176.300 -0.650 0.000 0.979 718 R CA -0.205 55.596 56.100 -0.499 0.000 1.140 718 R CB 0.665 30.601 30.300 -0.606 0.000 1.377 718 R HN 0.428 nan 8.270 nan 0.000 0.541 719 H N -1.180 117.831 119.070 -0.098 0.000 2.821 719 H HA 0.545 5.105 4.556 0.006 0.000 0.373 719 H C 0.301 175.562 175.328 -0.112 0.000 1.165 719 H CA -0.872 55.117 56.048 -0.098 0.000 1.154 719 H CB 1.273 30.963 29.762 -0.121 0.000 1.765 719 H HN 0.103 nan 8.280 nan 0.000 0.549 720 G N -0.377 108.460 108.800 0.062 0.000 2.580 720 G HA2 0.092 4.055 3.960 0.005 0.000 0.278 720 G HA3 0.092 4.055 3.960 0.005 0.000 0.278 720 G C -0.037 174.882 174.900 0.031 0.000 1.212 720 G CA -0.855 44.271 45.100 0.043 0.000 0.939 720 G HN 0.779 nan 8.290 nan 0.000 0.513 721 W N -0.794 120.552 121.300 0.076 0.000 2.335 721 W HA -0.066 4.595 4.660 0.002 0.000 0.311 721 W C 2.355 178.900 176.519 0.044 0.000 1.213 721 W CA 1.338 58.719 57.345 0.060 0.000 1.274 721 W CB 0.106 29.593 29.460 0.046 0.000 1.148 721 W HN 0.470 nan 8.180 nan 0.000 0.498 722 D N -0.248 120.316 120.400 0.274 0.000 2.117 722 D HA -0.209 4.434 4.640 0.005 0.000 0.197 722 D C 1.841 178.204 176.300 0.105 0.000 0.987 722 D CA 1.579 55.678 54.000 0.165 0.000 0.829 722 D CB -0.537 40.337 40.800 0.124 0.000 0.961 722 D HN 0.347 nan 8.370 nan 0.000 0.460 723 E N 0.588 120.839 120.200 0.084 0.000 2.058 723 E HA -0.148 4.205 4.350 0.005 0.000 0.194 723 E C 2.212 178.813 176.600 0.000 0.000 0.997 723 E CA 0.820 57.245 56.400 0.042 0.000 0.801 723 E CB 0.225 29.956 29.700 0.052 0.000 0.746 723 E HN 0.016 nan 8.360 nan 0.000 0.450 724 V N 1.331 121.233 119.914 -0.021 0.000 2.358 724 V HA -0.233 3.890 4.120 0.005 0.000 0.246 724 V C 2.511 178.594 176.094 -0.018 0.000 1.047 724 V CA 2.042 64.295 62.300 -0.079 0.000 1.035 724 V CB -0.512 31.254 31.823 -0.094 0.000 0.658 724 V HN 0.255 nan 8.190 nan 0.000 0.452 725 K N 0.057 120.499 120.400 0.070 0.000 2.057 725 K HA -0.227 4.096 4.320 0.005 0.000 0.207 725 K C 1.833 178.434 176.600 0.001 0.000 1.049 725 K CA 1.915 58.259 56.287 0.095 0.000 0.931 725 K CB -0.236 32.370 32.500 0.177 0.000 0.714 725 K HN 0.436 nan 8.250 nan 0.000 0.440 726 D N 0.124 120.522 120.400 -0.003 0.000 2.144 726 D HA -0.171 4.472 4.640 0.005 0.000 0.199 726 D C 1.630 177.858 176.300 -0.120 0.000 0.984 726 D CA 0.850 54.811 54.000 -0.065 0.000 0.834 726 D CB -0.241 40.549 40.800 -0.017 0.000 0.955 726 D HN 0.213 nan 8.370 nan 0.000 0.465 727 F N 1.744 121.540 119.950 -0.257 0.000 2.146 727 F HA -0.080 4.451 4.527 0.006 0.000 0.298 727 F C 2.237 177.768 175.800 -0.448 0.000 1.096 727 F CA 1.330 59.126 58.000 -0.341 0.000 1.275 727 F CB -0.293 38.466 39.000 -0.403 0.000 1.008 727 F HN -0.066 nan 8.300 nan 0.000 0.480 728 A N -0.119 122.400 122.820 -0.502 0.000 1.902 728 A HA -0.265 4.058 4.320 0.005 0.000 0.217 728 A C 2.250 179.574 177.584 -0.433 0.000 1.181 728 A CA 1.756 53.457 52.037 -0.559 0.000 0.623 728 A CB -1.081 17.751 19.000 -0.279 0.000 0.818 728 A HN 0.606 nan 8.150 nan 0.000 0.443 729 Q N -0.515 118.981 119.800 -0.507 0.000 2.124 729 Q HA -0.118 4.225 4.340 0.005 0.000 0.202 729 Q C 2.111 177.788 176.000 -0.539 0.000 0.977 729 Q CA 1.534 56.804 55.803 -0.889 0.000 0.850 729 Q CB -0.353 27.762 28.738 -1.038 0.000 0.901 729 Q HN 0.599 nan 8.270 nan 0.000 0.429 730 A N 0.627 123.179 122.820 -0.446 0.000 1.972 730 A HA -0.149 4.174 4.320 0.005 0.000 0.219 730 A C 1.939 179.308 177.584 -0.358 0.000 1.169 730 A CA 1.185 53.006 52.037 -0.360 0.000 0.635 730 A CB -0.534 18.250 19.000 -0.359 0.000 0.810 730 A HN 0.495 nan 8.150 nan 0.000 0.446 731 I N -1.153 119.130 120.570 -0.478 0.000 2.286 731 I HA -0.177 3.996 4.170 0.005 0.000 0.245 731 I C 2.826 178.811 176.117 -0.220 0.000 1.104 731 I CA 1.359 62.437 61.300 -0.370 0.000 1.397 731 I CB -0.273 37.475 38.000 -0.420 0.000 1.072 731 I HN 0.408 nan 8.210 nan 0.000 0.417 732 S N 0.449 116.021 115.700 -0.214 0.000 2.359 732 S HA -0.254 4.219 4.470 0.005 0.000 0.224 732 S C 2.023 176.576 174.600 -0.079 0.000 1.035 732 S CA 1.635 59.765 58.200 -0.117 0.000 1.018 732 S CB -0.179 63.025 63.200 0.006 0.000 0.876 732 S HN 0.432 nan 8.310 nan 0.000 0.448 733 Q N -0.842 118.898 119.800 -0.100 0.000 2.124 733 Q HA -0.182 4.161 4.340 0.005 0.000 0.202 733 Q C 2.095 178.074 176.000 -0.036 0.000 0.977 733 Q CA 1.760 57.532 55.803 -0.051 0.000 0.850 733 Q CB -0.361 28.329 28.738 -0.080 0.000 0.901 733 Q HN 0.754 nan 8.270 nan 0.000 0.429 734 H N 0.857 119.837 119.070 -0.150 0.000 2.321 734 H HA -0.079 4.481 4.556 0.005 0.000 0.300 734 H C 1.815 177.068 175.328 -0.125 0.000 1.087 734 H CA 1.521 57.488 56.048 -0.135 0.000 1.319 734 H CB -0.111 29.549 29.762 -0.169 0.000 1.379 734 H HN 0.108 nan 8.280 nan 0.000 0.501 735 L N -0.501 120.613 121.223 -0.181 0.000 2.093 735 L HA -0.109 4.233 4.340 0.005 0.000 0.208 735 L C 2.771 179.578 176.870 -0.105 0.000 1.085 735 L CA 0.925 55.578 54.840 -0.312 0.000 0.755 735 L CB -0.552 41.079 42.059 -0.713 0.000 0.904 735 L HN 0.413 nan 8.230 nan 0.000 0.435 736 A N -0.064 122.740 122.820 -0.027 0.000 1.969 736 A HA -0.154 4.169 4.320 0.005 0.000 0.218 736 A C 2.396 179.997 177.584 0.029 0.000 1.169 736 A CA 1.204 53.292 52.037 0.085 0.000 0.635 736 A CB -0.337 18.719 19.000 0.092 0.000 0.810 736 A HN 0.316 nan 8.150 nan 0.000 0.445 737 R N -0.719 119.752 120.500 -0.048 0.000 2.093 737 R HA 0.117 4.460 4.340 0.005 0.000 0.224 737 R C 1.981 178.229 176.300 -0.087 0.000 1.101 737 R CA 0.994 57.054 56.100 -0.065 0.000 0.979 737 R CB -0.386 29.860 30.300 -0.090 0.000 0.877 737 R HN 0.476 nan 8.270 nan 0.000 0.441 738 L N 0.024 121.153 121.223 -0.155 0.000 2.027 738 L HA -0.052 4.291 4.340 0.005 0.000 0.206 738 L C 1.119 177.979 176.870 -0.017 0.000 1.074 738 L CA 1.243 56.006 54.840 -0.129 0.000 0.745 738 L CB 0.009 41.941 42.059 -0.211 0.000 0.898 738 L HN 0.137 nan 8.230 nan 0.000 0.433 739 M N -0.053 119.585 119.600 0.063 0.000 2.067 739 M HA 0.206 4.689 4.480 0.005 0.000 0.214 739 M C -1.889 174.481 176.300 0.116 0.000 0.891 739 M CA -1.163 54.201 55.300 0.106 0.000 0.697 739 M CB 1.786 34.496 32.600 0.184 0.000 1.616 739 M HN -0.224 nan 8.290 nan 0.000 0.354 740 P HA -0.199 nan 4.420 nan 0.000 0.222 740 P C 0.777 178.092 177.300 0.025 0.000 1.147 740 P CA 1.443 64.576 63.100 0.055 0.000 0.790 740 P CB 0.067 31.784 31.700 0.028 0.000 0.780 741 E N 0.628 120.825 120.200 -0.004 0.000 2.435 741 E HA -0.090 4.263 4.350 0.005 0.000 0.195 741 E C 1.700 178.247 176.600 -0.089 0.000 1.029 741 E CA 0.616 56.995 56.400 -0.035 0.000 0.865 741 E CB -0.375 29.303 29.700 -0.036 0.000 0.833 741 E HN 0.288 nan 8.360 nan 0.000 0.510 742 R N -1.159 119.256 120.500 -0.142 0.000 2.194 742 R HA 0.288 4.631 4.340 0.005 0.000 0.194 742 R C 0.010 176.021 176.300 -0.481 0.000 0.985 742 R CA 0.136 56.007 56.100 -0.382 0.000 1.104 742 R CB 0.482 30.412 30.300 -0.617 0.000 1.092 742 R HN -0.004 nan 8.270 nan 0.000 0.555 743 F N -0.150 119.810 119.950 0.018 0.000 2.538 743 F HA 0.477 5.007 4.527 0.005 0.000 0.325 743 F C 0.172 176.016 175.800 0.072 0.000 1.066 743 F CA -0.914 57.113 58.000 0.046 0.000 0.946 743 F CB 2.053 41.071 39.000 0.029 0.000 1.199 743 F HN -0.260 nan 8.300 nan 0.000 0.473 744 S N 0.428 116.348 115.700 0.367 0.000 2.536 744 S HA 0.772 5.244 4.470 0.005 0.000 0.287 744 S C -0.225 174.643 174.600 0.447 0.000 1.101 744 S CA -0.182 58.197 58.200 0.297 0.000 0.950 744 S CB 1.587 64.918 63.200 0.218 0.000 1.056 744 S HN 0.814 nan 8.310 nan 0.000 0.481 745 A N 3.514 126.545 122.820 0.352 0.000 2.503 745 A HA 0.582 4.905 4.320 0.005 0.000 0.263 745 A C -0.398 177.492 177.584 0.509 0.000 1.258 745 A CA -0.121 52.194 52.037 0.463 0.000 0.936 745 A CB 0.165 19.298 19.000 0.223 0.000 1.070 745 A HN 0.659 nan 8.150 nan 0.000 0.522 746 V N 1.631 121.650 119.914 0.173 0.000 2.495 746 V HA 0.409 4.532 4.120 0.005 0.000 0.298 746 V C 0.644 176.247 176.094 -0.819 0.000 1.031 746 V CA -0.418 61.805 62.300 -0.127 0.000 0.871 746 V CB 1.631 33.407 31.823 -0.079 0.000 0.988 746 V HN 0.536 nan 8.190 nan 0.000 0.432 747 S N 3.374 118.551 115.700 -0.871 0.000 2.589 747 S HA 0.696 5.169 4.470 0.005 0.000 0.265 747 S C 0.348 174.625 174.600 -0.539 0.000 1.342 747 S CA 0.320 57.883 58.200 -1.062 0.000 1.005 747 S CB 1.134 64.087 63.200 -0.413 0.000 0.909 747 S HN 2.470 nan 8.310 nan 0.000 0.555 748 G N 1.854 110.422 108.800 -0.387 0.000 3.067 748 G HA2 0.017 3.980 3.960 0.005 0.000 0.686 748 G HA3 0.017 3.980 3.960 0.005 0.000 0.686 748 G C -2.250 172.556 174.900 -0.157 0.000 1.119 748 G CA -0.464 44.516 45.100 -0.199 0.000 0.790 748 G HN 0.517 nan 8.290 nan 0.000 0.605 749 P HA -0.095 nan 4.420 nan 0.000 0.216 749 P C 1.870 179.143 177.300 -0.044 0.000 1.150 749 P CA 1.213 64.288 63.100 -0.041 0.000 0.837 749 P CB 0.049 31.738 31.700 -0.018 0.000 0.786 750 R N -1.061 119.408 120.500 -0.052 0.000 2.316 750 R HA 0.017 4.360 4.340 0.005 0.000 0.202 750 R C 0.831 177.099 176.300 -0.052 0.000 1.029 750 R CA 0.804 56.878 56.100 -0.043 0.000 1.018 750 R CB -0.691 29.586 30.300 -0.039 0.000 0.888 750 R HN 0.361 nan 8.270 nan 0.000 0.471 751 N N 0.371 119.022 118.700 -0.081 0.000 2.214 751 N HA 0.034 4.777 4.740 0.005 0.000 0.214 751 N C 0.104 175.576 175.510 -0.065 0.000 1.132 751 N CA -0.125 52.872 53.050 -0.088 0.000 0.856 751 N CB 0.616 39.012 38.487 -0.150 0.000 1.020 751 N HN 0.160 nan 8.380 nan 0.000 0.509 752 R N -0.934 119.543 120.500 -0.037 0.000 2.599 752 R HA 0.244 4.587 4.340 0.005 0.000 0.451 752 R C -1.070 175.237 176.300 0.011 0.000 0.988 752 R CA -0.379 55.727 56.100 0.011 0.000 1.085 752 R CB -0.385 29.949 30.300 0.056 0.000 1.452 752 R HN -0.171 nan 8.270 nan 0.000 0.596 753 V N 1.960 121.872 119.914 -0.003 0.000 2.493 753 V HA 0.207 4.330 4.120 0.005 0.000 0.292 753 V C 1.502 177.593 176.094 -0.004 0.000 1.016 753 V CA 1.441 63.740 62.300 -0.002 0.000 1.097 753 V CB 0.657 32.475 31.823 -0.007 0.000 0.947 753 V HN 0.810 nan 8.190 nan 0.000 0.479 754 G N 4.067 112.865 108.800 -0.003 0.000 2.179 754 G HA2 -0.258 3.705 3.960 0.005 0.000 0.257 754 G HA3 -0.258 3.705 3.960 0.005 0.000 0.257 754 G C 0.103 174.986 174.900 -0.028 0.000 1.010 754 G CA 0.910 46.002 45.100 -0.014 0.000 0.736 754 G HN 0.680 nan 8.290 nan 0.000 0.513 755 K N -1.498 118.892 120.400 -0.016 0.000 2.318 755 K HA 0.803 5.126 4.320 0.005 0.000 0.265 755 K C -0.620 175.982 176.600 0.004 0.000 1.055 755 K CA -1.120 55.148 56.287 -0.031 0.000 0.896 755 K CB 1.618 34.115 32.500 -0.005 0.000 1.479 755 K HN 0.064 nan 8.250 nan 0.000 0.449 756 I N 1.699 122.276 120.570 0.012 0.000 2.466 756 I HA 0.262 4.435 4.170 0.005 0.000 0.289 756 I C -1.205 175.080 176.117 0.280 0.000 1.026 756 I CA -0.795 60.568 61.300 0.105 0.000 1.078 756 I CB 1.367 39.382 38.000 0.024 0.000 1.249 756 I HN 0.421 nan 8.210 nan 0.000 0.429 757 F N 7.915 127.935 119.950 0.116 0.000 2.411 757 F HA 0.382 4.912 4.527 0.005 0.000 0.355 757 F C -0.198 175.695 175.800 0.155 0.000 1.117 757 F CA -0.798 57.279 58.000 0.129 0.000 1.139 757 F CB 0.963 40.008 39.000 0.074 0.000 1.120 757 F HN 0.058 nan 8.300 nan 0.000 0.493 758 V N 6.548 126.411 119.914 -0.085 0.000 2.326 758 V HA 0.032 4.155 4.120 0.005 0.000 0.249 758 V C 0.050 175.706 176.094 -0.731 0.000 1.114 758 V CA -0.426 61.731 62.300 -0.240 0.000 1.028 758 V CB -0.141 31.631 31.823 -0.085 0.000 1.170 758 V HN 0.595 nan 8.190 nan 0.000 0.494 759 D N 3.916 123.710 120.400 -1.010 0.000 2.358 759 D HA 0.047 4.690 4.640 0.005 0.000 0.258 759 D C 0.500 176.548 176.300 -0.419 0.000 1.223 759 D CA -0.078 53.241 54.000 -1.135 0.000 0.886 759 D CB 0.880 41.274 40.800 -0.677 0.000 1.120 759 D HN 0.662 nan 8.370 nan 0.000 0.482 760 Y N 2.009 122.158 120.300 -0.252 0.000 2.481 760 Y HA 0.308 4.860 4.550 0.004 0.000 0.247 760 Y C 1.435 177.329 175.900 -0.010 0.000 1.151 760 Y CA -0.372 57.676 58.100 -0.087 0.000 1.238 760 Y CB -0.278 38.133 38.460 -0.082 0.000 1.179 760 Y HN 0.241 nan 8.280 nan 0.000 0.524 761 L N 0.263 121.211 121.223 -0.459 0.000 2.362 761 L HA -0.039 4.304 4.340 0.005 0.000 0.219 761 L C 1.790 178.613 176.870 -0.078 0.000 1.134 761 L CA 0.665 55.356 54.840 -0.249 0.000 0.807 761 L CB -0.266 41.641 42.059 -0.253 0.000 0.927 761 L HN 0.165 nan 8.230 nan 0.000 0.447 762 R N 0.234 120.703 120.500 -0.051 0.000 2.339 762 R HA 0.008 4.351 4.340 0.005 0.000 0.199 762 R C 0.891 177.231 176.300 0.065 0.000 1.018 762 R CA 0.358 56.453 56.100 -0.009 0.000 1.036 762 R CB -0.612 29.676 30.300 -0.020 0.000 0.899 762 R HN 0.462 nan 8.270 nan 0.000 0.473 763 N N 0.318 119.090 118.700 0.119 0.000 2.336 763 N HA 0.024 4.767 4.740 0.005 0.000 0.189 763 N C -0.244 175.425 175.510 0.265 0.000 1.113 763 N CA 0.112 53.304 53.050 0.237 0.000 0.858 763 N CB 0.510 39.144 38.487 0.245 0.000 0.970 763 N HN -0.049 nan 8.380 nan 0.000 0.471 764 S N 0.882 116.630 115.700 0.079 0.000 2.576 764 S HA 0.114 4.586 4.470 0.005 0.000 0.276 764 S C 0.674 175.066 174.600 -0.346 0.000 1.339 764 S CA -0.503 57.669 58.200 -0.047 0.000 1.039 764 S CB 1.609 64.748 63.200 -0.100 0.000 0.902 764 S HN 0.246 nan 8.310 nan 0.000 0.516 765 R N 0.817 120.907 120.500 -0.683 0.000 2.484 765 R HA 0.324 4.666 4.340 0.005 0.000 0.293 765 R C 1.291 176.924 176.300 -1.112 0.000 1.023 765 R CA 1.160 56.328 56.100 -1.554 0.000 1.037 765 R CB -0.394 28.958 30.300 -1.580 0.000 0.951 765 R HN 0.973 nan 8.270 nan 0.000 0.418 766 G N 2.058 109.900 108.800 -1.596 0.000 2.254 766 G HA2 -0.283 3.680 3.960 0.005 0.000 0.225 766 G HA3 -0.283 3.680 3.960 0.005 0.000 0.225 766 G C 0.103 174.539 174.900 -0.774 0.000 1.003 766 G CA -0.018 44.366 45.100 -1.194 0.000 0.622 766 G HN 0.918 nan 8.290 nan 0.000 0.507 767 A N -0.078 122.384 122.820 -0.597 0.000 2.280 767 A HA 0.906 5.229 4.320 0.005 0.000 0.268 767 A C 0.746 178.234 177.584 -0.160 0.000 1.111 767 A CA 1.109 52.990 52.037 -0.259 0.000 0.814 767 A CB 0.758 19.662 19.000 -0.160 0.000 1.093 767 A HN 2.123 nan 8.150 nan 0.000 0.498 768 S N -1.541 114.201 115.700 0.070 0.000 2.625 768 S HA 0.766 5.239 4.470 0.005 0.000 0.271 768 S C -0.799 173.913 174.600 0.187 0.000 1.161 768 S CA -0.583 57.740 58.200 0.204 0.000 0.820 768 S CB 1.491 64.909 63.200 0.363 0.000 1.137 768 S HN 0.844 nan 8.310 nan 0.000 0.470 769 T N 1.333 115.978 114.554 0.151 0.000 2.886 769 T HA 0.520 4.873 4.350 0.005 0.000 0.292 769 T C -0.348 174.326 174.700 -0.043 0.000 1.012 769 T CA -0.524 61.565 62.100 -0.018 0.000 0.982 769 T CB 1.515 70.350 68.868 -0.054 0.000 1.018 769 T HN 0.710 nan 8.240 nan 0.000 0.451 770 V N 2.967 122.713 119.914 -0.281 0.000 2.726 770 V HA 0.156 4.279 4.120 0.005 0.000 0.304 770 V C 1.042 177.182 176.094 0.077 0.000 1.115 770 V CA 0.032 62.220 62.300 -0.188 0.000 1.264 770 V CB -0.169 31.599 31.823 -0.093 0.000 0.867 770 V HN 1.083 nan 8.190 nan 0.000 0.498 771 A N 5.399 128.313 122.820 0.158 0.000 2.425 771 A HA 0.644 4.967 4.320 0.005 0.000 0.249 771 A C 0.758 178.390 177.584 0.080 0.000 1.084 771 A CA 0.113 52.241 52.037 0.152 0.000 0.781 771 A CB 0.242 19.358 19.000 0.192 0.000 1.019 771 A HN 1.538 nan 8.150 nan 0.000 0.490 772 A N 1.369 124.186 122.820 -0.005 0.000 2.540 772 A HA 0.420 4.743 4.320 0.005 0.000 0.239 772 A C 0.241 177.719 177.584 -0.177 0.000 1.061 772 A CA 0.751 52.614 52.037 -0.290 0.000 0.758 772 A CB -0.750 17.885 19.000 -0.609 0.000 0.991 772 A HN 1.613 nan 8.150 nan 0.000 0.502 773 Y N -0.089 120.130 120.300 -0.134 0.000 4.936 773 Y HA -0.286 4.267 4.550 0.004 0.000 0.260 773 Y C 1.302 177.240 175.900 0.063 0.000 0.928 773 Y CA 0.883 58.925 58.100 -0.096 0.000 1.869 773 Y CB -2.502 35.854 38.460 -0.174 0.000 1.344 773 Y HN 1.033 nan 8.280 nan 0.000 0.521 774 S N -0.453 115.368 115.700 0.202 0.000 2.669 774 S HA 0.740 5.213 4.470 0.005 0.000 0.270 774 S C 0.197 174.924 174.600 0.212 0.000 1.225 774 S CA -0.384 57.997 58.200 0.301 0.000 0.991 774 S CB 2.218 65.645 63.200 0.378 0.000 0.987 774 S HN 0.164 nan 8.310 nan 0.000 0.552 775 V N 1.645 121.701 119.914 0.237 0.000 2.617 775 V HA 0.536 4.659 4.120 0.005 0.000 0.298 775 V C 0.148 176.311 176.094 0.116 0.000 1.048 775 V CA -0.951 61.404 62.300 0.092 0.000 0.964 775 V CB 1.162 33.002 31.823 0.027 0.000 1.004 775 V HN 0.766 nan 8.190 nan 0.000 0.466 776 R N 2.305 122.842 120.500 0.061 0.000 2.532 776 R HA 0.585 4.928 4.340 0.005 0.000 0.295 776 R C 0.055 176.383 176.300 0.048 0.000 0.968 776 R CA -0.699 55.444 56.100 0.073 0.000 0.916 776 R CB 1.445 31.780 30.300 0.057 0.000 1.124 776 R HN 0.805 nan 8.270 nan 0.000 0.463 777 A N 4.488 127.342 122.820 0.056 0.000 3.077 777 A HA 0.211 4.534 4.320 0.005 0.000 0.255 777 A C 0.064 177.667 177.584 0.032 0.000 1.728 777 A CA -0.010 52.047 52.037 0.034 0.000 1.383 777 A CB -0.288 18.730 19.000 0.030 0.000 1.097 777 A HN 0.518 nan 8.150 nan 0.000 0.634 778 R N -0.072 120.441 120.500 0.022 0.000 2.836 778 R HA 0.352 4.695 4.340 0.005 0.000 0.269 778 R C -0.516 175.784 176.300 0.001 0.000 1.010 778 R CA -0.963 55.146 56.100 0.015 0.000 0.930 778 R CB 1.298 31.608 30.300 0.017 0.000 1.218 778 R HN 0.606 nan 8.270 nan 0.000 0.473 779 E N 0.381 120.580 120.200 -0.003 0.000 2.558 779 E HA -0.018 4.335 4.350 0.005 0.000 0.255 779 E C 0.507 177.096 176.600 -0.019 0.000 0.968 779 E CA 1.548 57.942 56.400 -0.010 0.000 0.939 779 E CB 0.250 29.943 29.700 -0.012 0.000 0.921 779 E HN 0.790 nan 8.360 nan 0.000 0.477 780 G N 3.974 112.763 108.800 -0.020 0.000 2.176 780 G HA2 -0.315 3.648 3.960 0.005 0.000 0.253 780 G HA3 -0.315 3.648 3.960 0.005 0.000 0.253 780 G C 0.556 175.437 174.900 -0.032 0.000 0.979 780 G CA -0.039 45.045 45.100 -0.026 0.000 0.641 780 G HN 0.732 nan 8.290 nan 0.000 0.530 781 L N -0.736 120.469 121.223 -0.031 0.000 3.823 781 L HA -0.129 4.213 4.340 0.005 0.000 0.525 781 L C -1.773 175.062 176.870 -0.059 0.000 1.247 781 L CA 0.305 55.117 54.840 -0.047 0.000 0.776 781 L CB -1.313 40.702 42.059 -0.073 0.000 1.443 781 L HN 0.260 nan 8.230 nan 0.000 0.831 782 P HA 0.218 nan 4.420 nan 0.000 0.269 782 P C -0.126 177.169 177.300 -0.010 0.000 1.215 782 P CA -0.133 62.958 63.100 -0.014 0.000 0.780 782 P CB 1.064 32.756 31.700 -0.014 0.000 0.898 783 V N 1.264 121.192 119.914 0.023 0.000 2.667 783 V HA 0.359 4.482 4.120 0.005 0.000 0.308 783 V C 0.310 176.418 176.094 0.022 0.000 1.048 783 V CA -0.510 61.805 62.300 0.024 0.000 0.928 783 V CB 1.877 33.725 31.823 0.041 0.000 1.004 783 V HN 0.496 nan 8.190 nan 0.000 0.444 784 S N 2.936 118.625 115.700 -0.020 0.000 2.439 784 S HA 0.511 4.984 4.470 0.005 0.000 0.282 784 S C -0.690 173.764 174.600 -0.245 0.000 1.170 784 S CA -0.395 57.755 58.200 -0.083 0.000 1.054 784 S CB 0.359 63.529 63.200 -0.050 0.000 0.956 784 S HN 0.489 nan 8.310 nan 0.000 0.490 785 V N 8.647 128.425 119.914 -0.228 0.000 2.409 785 V HA 0.419 4.542 4.120 0.005 0.000 0.291 785 V C -2.304 173.489 176.094 -0.501 0.000 1.020 785 V CA -2.104 59.919 62.300 -0.462 0.000 0.848 785 V CB 1.621 33.242 31.823 -0.337 0.000 0.990 785 V HN 0.697 nan 8.190 nan 0.000 0.430 786 P HA 0.209 nan 4.420 nan 0.000 0.268 786 P C -0.759 176.280 177.300 -0.435 0.000 1.204 786 P CA 0.269 62.841 63.100 -0.880 0.000 0.768 786 P CB 0.724 31.396 31.700 -1.714 0.000 0.842 787 V N 0.360 120.203 119.914 -0.119 0.000 3.078 787 V HA 0.561 4.684 4.120 0.005 0.000 0.311 787 V C -0.643 175.486 176.094 0.058 0.000 1.138 787 V CA -1.091 61.210 62.300 0.001 0.000 1.007 787 V CB 1.515 33.451 31.823 0.188 0.000 1.045 787 V HN 0.156 nan 8.190 nan 0.000 0.432 788 F N 1.353 121.400 119.950 0.162 0.000 2.418 788 F HA 0.541 5.072 4.527 0.005 0.000 0.341 788 F C 1.805 177.685 175.800 0.133 0.000 1.120 788 F CA 0.009 58.102 58.000 0.155 0.000 1.232 788 F CB 0.990 40.063 39.000 0.121 0.000 1.175 788 F HN 0.703 nan 8.300 nan 0.000 0.569 789 R N 1.009 121.690 120.500 0.300 0.000 2.120 789 R HA -0.157 4.186 4.340 0.005 0.000 0.234 789 R C 1.391 177.793 176.300 0.170 0.000 1.123 789 R CA 1.716 57.925 56.100 0.182 0.000 0.975 789 R CB 0.000 30.367 30.300 0.111 0.000 0.866 789 R HN 0.728 nan 8.270 nan 0.000 0.446 790 E N 0.323 120.635 120.200 0.187 0.000 2.265 790 E HA -0.189 4.164 4.350 0.005 0.000 0.196 790 E C 1.171 177.847 176.600 0.126 0.000 0.996 790 E CA 1.494 57.964 56.400 0.117 0.000 0.832 790 E CB 0.070 29.803 29.700 0.055 0.000 0.756 790 E HN 0.639 nan 8.360 nan 0.000 0.491 791 E N 0.153 120.469 120.200 0.194 0.000 2.476 791 E HA 0.023 4.375 4.350 0.005 0.000 0.196 791 E C 1.566 178.283 176.600 0.194 0.000 1.029 791 E CA -0.153 56.363 56.400 0.193 0.000 0.896 791 E CB 0.011 29.866 29.700 0.259 0.000 1.012 791 E HN 0.115 nan 8.360 nan 0.000 0.475 792 L N 2.200 123.528 121.223 0.176 0.000 1.989 792 L HA -0.178 4.165 4.340 0.005 0.000 0.211 792 L C 1.398 178.352 176.870 0.141 0.000 1.071 792 L CA 2.105 57.041 54.840 0.160 0.000 0.749 792 L CB -0.409 41.719 42.059 0.116 0.000 0.890 792 L HN 0.023 nan 8.230 nan 0.000 0.431 793 D N -1.115 119.346 120.400 0.102 0.000 2.378 793 D HA -0.083 4.560 4.640 0.005 0.000 0.222 793 D C 2.239 178.607 176.300 0.115 0.000 0.980 793 D CA 1.098 55.149 54.000 0.086 0.000 0.907 793 D CB -0.004 40.828 40.800 0.054 0.000 0.899 793 D HN 0.604 nan 8.370 nan 0.000 0.527 794 S N -0.594 115.182 115.700 0.127 0.000 2.524 794 S HA 0.053 4.526 4.470 0.005 0.000 0.216 794 S C 1.001 175.672 174.600 0.118 0.000 0.987 794 S CA -0.329 57.938 58.200 0.112 0.000 0.909 794 S CB -0.062 63.200 63.200 0.104 0.000 0.781 794 S HN 0.081 nan 8.310 nan 0.000 0.521 795 L N 1.642 122.976 121.223 0.184 0.000 2.439 795 L HA 0.244 4.587 4.340 0.005 0.000 0.269 795 L C 1.313 178.322 176.870 0.231 0.000 1.179 795 L CA -0.083 54.859 54.840 0.170 0.000 0.828 795 L CB 0.492 42.741 42.059 0.317 0.000 1.106 795 L HN 0.312 nan 8.230 nan 0.000 0.467 796 Q N 1.350 121.055 119.800 -0.157 0.000 2.246 796 Q HA 0.301 4.644 4.340 0.005 0.000 0.222 796 Q C 0.441 175.660 176.000 -1.301 0.000 0.851 796 Q CA 0.028 55.576 55.803 -0.424 0.000 0.945 796 Q CB 1.591 30.155 28.738 -0.291 0.000 1.122 796 Q HN 0.880 nan 8.270 nan 0.000 0.508 797 G N -0.397 107.556 108.800 -1.412 0.000 2.506 797 G HA2 0.446 4.409 3.960 0.005 0.000 0.292 797 G HA3 0.446 4.409 3.960 0.005 0.000 0.292 797 G C -0.901 173.347 174.900 -1.087 0.000 1.425 797 G CA -0.186 43.842 45.100 -1.787 0.000 0.788 797 G HN -0.064 nan 8.290 nan 0.000 0.490 798 A N -0.849 121.560 122.820 -0.685 0.000 2.275 798 A HA 0.295 4.617 4.320 0.005 0.000 0.212 798 A C 1.032 178.541 177.584 -0.125 0.000 1.201 798 A CA 0.905 52.865 52.037 -0.128 0.000 0.843 798 A CB -0.602 18.456 19.000 0.096 0.000 0.873 798 A HN 0.867 nan 8.150 nan 0.000 0.492 799 N N -0.938 117.629 118.700 -0.221 0.000 2.451 799 N HA 0.019 4.762 4.740 0.005 0.000 0.271 799 N C 1.019 176.409 175.510 -0.200 0.000 1.410 799 N CA 0.216 53.179 53.050 -0.145 0.000 0.884 799 N CB 0.017 38.436 38.487 -0.113 0.000 1.332 799 N HN 0.517 nan 8.380 nan 0.000 0.498 800 Q N 0.036 119.635 119.800 -0.335 0.000 2.167 800 Q HA -0.032 4.310 4.340 0.005 0.000 0.202 800 Q C -0.220 175.544 176.000 -0.393 0.000 0.970 800 Q CA 0.462 55.981 55.803 -0.474 0.000 0.855 800 Q CB 0.101 28.368 28.738 -0.785 0.000 0.911 800 Q HN 0.356 nan 8.270 nan 0.000 0.438 801 W N 2.656 123.908 121.300 -0.079 0.000 2.438 801 W HA 0.316 4.979 4.660 0.005 0.000 0.324 801 W C -0.111 176.367 176.519 -0.068 0.000 1.119 801 W CA -0.726 56.583 57.345 -0.060 0.000 1.221 801 W CB 0.956 30.386 29.460 -0.050 0.000 1.253 801 W HN 0.314 nan 8.180 nan 0.000 0.555 802 N N 0.181 118.986 118.700 0.175 0.000 2.761 802 N HA 0.347 5.090 4.740 0.005 0.000 0.283 802 N C 0.729 176.237 175.510 -0.005 0.000 1.377 802 N CA -0.828 52.247 53.050 0.042 0.000 0.791 802 N CB 0.527 39.016 38.487 0.003 0.000 1.540 802 N HN 0.341 nan 8.380 nan 0.000 0.539 803 L N -2.615 118.516 121.223 -0.154 0.000 2.261 803 L HA 0.094 4.437 4.340 0.005 0.000 0.216 803 L C 1.507 178.395 176.870 0.030 0.000 1.114 803 L CA 1.149 55.802 54.840 -0.312 0.000 0.777 803 L CB -0.168 41.456 42.059 -0.727 0.000 0.910 803 L HN 0.460 nan 8.230 nan 0.000 0.440 804 R N 0.484 121.012 120.500 0.046 0.000 2.189 804 R HA 0.046 4.388 4.340 0.005 0.000 0.203 804 R C 2.413 178.781 176.300 0.114 0.000 1.012 804 R CA 0.988 57.150 56.100 0.103 0.000 1.015 804 R CB 0.013 30.354 30.300 0.069 0.000 0.938 804 R HN 0.649 nan 8.270 nan 0.000 0.472 805 S N 0.277 116.049 115.700 0.119 0.000 2.548 805 S HA -0.007 4.466 4.470 0.005 0.000 0.215 805 S C 1.808 176.496 174.600 0.147 0.000 0.976 805 S CA -0.047 58.248 58.200 0.160 0.000 0.908 805 S CB 0.069 63.401 63.200 0.220 0.000 0.781 805 S HN 0.125 nan 8.310 nan 0.000 0.519 806 L N 2.971 124.244 121.223 0.082 0.000 2.042 806 L HA 0.104 4.447 4.340 0.005 0.000 0.210 806 L C -1.165 175.638 176.870 -0.113 0.000 1.076 806 L CA 1.806 56.602 54.840 -0.073 0.000 0.749 806 L CB -1.421 40.574 42.059 -0.108 0.000 0.893 806 L HN 0.138 nan 8.230 nan 0.000 0.432 807 P HA -0.235 nan 4.420 nan 0.000 0.216 807 P C 1.499 178.812 177.300 0.023 0.000 1.150 807 P CA 1.559 64.685 63.100 0.043 0.000 0.837 807 P CB -0.072 31.707 31.700 0.133 0.000 0.786 808 Q N -0.368 119.460 119.800 0.047 0.000 2.079 808 Q HA -0.234 4.109 4.340 0.005 0.000 0.200 808 Q C 2.358 178.382 176.000 0.040 0.000 0.974 808 Q CA 1.346 57.187 55.803 0.063 0.000 0.840 808 Q CB -0.210 28.593 28.738 0.108 0.000 0.898 808 Q HN -0.106 nan 8.270 nan 0.000 0.430 809 R N 0.564 121.052 120.500 -0.020 0.000 2.073 809 R HA -0.106 4.237 4.340 0.005 0.000 0.234 809 R C 2.060 178.279 176.300 -0.136 0.000 1.134 809 R CA 1.695 57.703 56.100 -0.154 0.000 0.952 809 R CB -0.759 29.176 30.300 -0.607 0.000 0.850 809 R HN 0.382 nan 8.270 nan 0.000 0.433 810 L N 0.316 121.455 121.223 -0.140 0.000 2.093 810 L HA -0.145 4.198 4.340 0.005 0.000 0.208 810 L C 1.887 178.731 176.870 -0.044 0.000 1.085 810 L CA 1.468 56.242 54.840 -0.111 0.000 0.755 810 L CB -0.558 41.422 42.059 -0.131 0.000 0.904 810 L HN 0.269 nan 8.230 nan 0.000 0.435 811 D N 0.092 120.482 120.400 -0.016 0.000 2.144 811 D HA -0.153 4.490 4.640 0.005 0.000 0.200 811 D C 2.058 178.370 176.300 0.019 0.000 0.978 811 D CA 1.089 55.093 54.000 0.007 0.000 0.833 811 D CB 0.046 40.858 40.800 0.020 0.000 0.961 811 D HN 0.438 nan 8.370 nan 0.000 0.470 812 E N 0.459 120.676 120.200 0.029 0.000 2.110 812 E HA -0.090 4.263 4.350 0.005 0.000 0.193 812 E C 2.367 178.997 176.600 0.049 0.000 0.988 812 E CA 0.388 56.817 56.400 0.048 0.000 0.804 812 E CB -0.001 29.747 29.700 0.080 0.000 0.745 812 E HN 0.261 nan 8.360 nan 0.000 0.458 813 L N 0.297 121.544 121.223 0.040 0.000 2.093 813 L HA -0.040 4.303 4.340 0.005 0.000 0.208 813 L C 1.166 178.069 176.870 0.054 0.000 1.085 813 L CA 0.397 55.277 54.840 0.068 0.000 0.755 813 L CB -0.453 41.642 42.059 0.061 0.000 0.904 813 L HN 0.105 nan 8.230 nan 0.000 0.435 814 A N 0.328 123.164 122.820 0.028 0.000 2.466 814 A HA -0.107 4.216 4.320 0.005 0.000 0.295 814 A C 1.325 178.926 177.584 0.028 0.000 1.465 814 A CA 0.890 52.940 52.037 0.021 0.000 0.744 814 A CB -1.777 17.237 19.000 0.022 0.000 1.098 814 A HN 0.925 nan 8.150 nan 0.000 0.402 815 G N -1.108 107.708 108.800 0.026 0.000 2.308 815 G HA2 -0.215 3.748 3.960 0.005 0.000 0.221 815 G HA3 -0.215 3.748 3.960 0.005 0.000 0.221 815 G C -0.061 174.884 174.900 0.075 0.000 1.032 815 G CA 0.398 45.519 45.100 0.035 0.000 0.623 815 G HN 1.075 nan 8.290 nan 0.000 0.506 816 D N 2.157 122.627 120.400 0.116 0.000 2.472 816 D HA 0.359 5.002 4.640 0.005 0.000 0.248 816 D C -0.512 175.938 176.300 0.251 0.000 1.174 816 D CA 0.739 54.878 54.000 0.232 0.000 0.883 816 D CB 1.175 42.140 40.800 0.275 0.000 1.149 816 D HN 0.314 nan 8.370 nan 0.000 0.488 817 D N 3.040 123.586 120.400 0.242 0.000 2.440 817 D HA 0.230 4.873 4.640 0.005 0.000 0.239 817 D C -1.919 174.346 176.300 -0.057 0.000 1.084 817 D CA -2.342 51.707 54.000 0.081 0.000 0.843 817 D CB 1.845 42.696 40.800 0.085 0.000 1.097 817 D HN -0.069 nan 8.370 nan 0.000 0.531 818 P HA -0.052 nan 4.420 nan 0.000 0.218 818 P C 0.308 177.686 177.300 0.129 0.000 1.148 818 P CA 0.877 63.414 63.100 -0.938 0.000 0.822 818 P CB 0.140 31.345 31.700 -0.826 0.000 0.784 819 W N -1.339 119.913 121.300 -0.080 0.000 3.015 819 W HA 0.536 5.199 4.660 0.004 0.000 0.429 819 W C 1.588 178.127 176.519 0.033 0.000 0.976 819 W CA -1.029 56.357 57.345 0.068 0.000 2.086 819 W CB -1.382 28.034 29.460 -0.074 0.000 1.125 819 W HN -0.062 nan 8.180 nan 0.000 0.721 820 A N 0.120 123.104 122.820 0.274 0.000 1.986 820 A HA -0.205 4.118 4.320 0.005 0.000 0.220 820 A C 1.587 179.274 177.584 0.172 0.000 1.171 820 A CA 2.050 54.203 52.037 0.193 0.000 0.640 820 A CB -0.194 18.921 19.000 0.192 0.000 0.811 820 A HN 0.090 nan 8.150 nan 0.000 0.451 821 D N -2.534 118.012 120.400 0.243 0.000 2.328 821 D HA 0.077 4.720 4.640 0.005 0.000 0.221 821 D C 1.080 177.419 176.300 0.064 0.000 1.072 821 D CA -0.005 54.118 54.000 0.204 0.000 0.850 821 D CB -0.187 40.783 40.800 0.283 0.000 0.922 821 D HN 0.636 nan 8.370 nan 0.000 0.516 822 Y N 2.443 122.485 120.300 -0.430 0.000 2.049 822 Y HA -0.267 4.285 4.550 0.004 0.000 0.277 822 Y C 2.471 178.145 175.900 -0.377 0.000 1.143 822 Y CA 2.269 59.808 58.100 -0.935 0.000 1.115 822 Y CB -0.167 37.651 38.460 -1.070 0.000 0.975 822 Y HN 0.009 nan 8.280 nan 0.000 0.487 823 A N -0.207 122.666 122.820 0.089 0.000 2.024 823 A HA -0.156 4.167 4.320 0.005 0.000 0.220 823 A C 2.245 179.813 177.584 -0.025 0.000 1.164 823 A CA 1.751 53.833 52.037 0.075 0.000 0.643 823 A CB -1.587 17.466 19.000 0.088 0.000 0.806 823 A HN 0.648 nan 8.150 nan 0.000 0.451 824 G N -1.579 107.203 108.800 -0.029 0.000 2.880 824 G HA2 0.234 4.197 3.960 0.005 0.000 0.209 824 G HA3 0.234 4.197 3.960 0.005 0.000 0.209 824 G C 0.555 175.431 174.900 -0.040 0.000 1.157 824 G CA 0.595 45.684 45.100 -0.019 0.000 0.779 824 G HN 0.363 nan 8.290 nan 0.000 0.539 825 T N 2.370 116.871 114.554 -0.089 0.000 2.834 825 T HA 0.335 4.688 4.350 0.005 0.000 0.298 825 T C -0.014 174.627 174.700 -0.098 0.000 0.966 825 T CA 0.163 62.215 62.100 -0.081 0.000 1.141 825 T CB 0.889 69.702 68.868 -0.091 0.000 0.905 825 T HN -0.020 nan 8.240 nan 0.000 0.535 826 R N 4.297 124.762 120.500 -0.059 0.000 2.358 826 R HA 0.294 4.637 4.340 0.005 0.000 0.309 826 R C -0.166 176.109 176.300 -0.041 0.000 1.026 826 R CA -0.526 55.543 56.100 -0.051 0.000 0.909 826 R CB 1.462 31.741 30.300 -0.035 0.000 1.153 826 R HN 0.821 nan 8.270 nan 0.000 0.515 827 Q N 2.086 121.860 119.800 -0.043 0.000 2.456 827 Q HA 0.685 5.028 4.340 0.005 0.000 0.284 827 Q C -0.820 175.176 176.000 -0.006 0.000 1.061 827 Q CA -1.206 54.580 55.803 -0.029 0.000 0.799 827 Q CB 2.991 31.706 28.738 -0.037 0.000 1.445 827 Q HN 0.543 nan 8.270 nan 0.000 0.411 828 R N 0.143 120.642 120.500 -0.001 0.000 2.817 828 R HA 0.622 4.964 4.340 0.005 0.000 0.268 828 R C -1.155 175.115 176.300 -0.050 0.000 1.027 828 R CA -0.956 55.180 56.100 0.059 0.000 0.928 828 R CB 1.133 31.481 30.300 0.080 0.000 1.228 828 R HN 0.633 nan 8.270 nan 0.000 0.469 829 I N 2.519 123.029 120.570 -0.101 0.000 2.471 829 I HA 0.129 4.301 4.170 0.005 0.000 0.286 829 I C 0.349 176.365 176.117 -0.168 0.000 1.079 829 I CA -0.000 61.047 61.300 -0.421 0.000 1.398 829 I CB 1.297 38.809 38.000 -0.814 0.000 1.403 829 I HN 0.784 nan 8.210 nan 0.000 0.530 830 S N 4.569 120.179 115.700 -0.151 0.000 2.689 830 S HA 0.650 5.123 4.470 0.005 0.000 0.306 830 S C 0.762 175.338 174.600 -0.040 0.000 1.104 830 S CA -0.305 57.856 58.200 -0.064 0.000 0.973 830 S CB 1.877 65.054 63.200 -0.038 0.000 1.121 830 S HN 0.649 nan 8.310 nan 0.000 0.523 831 A N 0.969 123.775 122.820 -0.022 0.000 1.930 831 A HA 0.229 4.552 4.320 0.005 0.000 0.217 831 A C 2.296 179.880 177.584 -0.001 0.000 1.175 831 A CA 1.699 53.731 52.037 -0.009 0.000 0.627 831 A CB -1.628 17.366 19.000 -0.010 0.000 0.815 831 A HN 1.373 nan 8.150 nan 0.000 0.443 832 A N -0.468 122.350 122.820 -0.003 0.000 1.933 832 A HA -0.142 4.181 4.320 0.005 0.000 0.218 832 A C 2.241 179.830 177.584 0.008 0.000 1.175 832 A CA 1.831 53.867 52.037 -0.001 0.000 0.628 832 A CB -0.538 18.459 19.000 -0.004 0.000 0.814 832 A HN 0.538 nan 8.150 nan 0.000 0.444 833 M N -1.201 118.417 119.600 0.031 0.000 2.117 833 M HA -0.142 4.341 4.480 0.005 0.000 0.262 833 M C 2.347 178.704 176.300 0.094 0.000 1.065 833 M CA 1.419 56.773 55.300 0.089 0.000 1.114 833 M CB -0.291 32.417 32.600 0.180 0.000 1.361 833 M HN 0.335 nan 8.290 nan 0.000 0.408 834 R N -0.396 120.160 120.500 0.093 0.000 2.148 834 R HA -0.051 4.291 4.340 0.005 0.000 0.227 834 R C 2.240 178.535 176.300 -0.008 0.000 1.103 834 R CA 0.941 57.078 56.100 0.061 0.000 0.983 834 R CB -0.213 30.120 30.300 0.055 0.000 0.874 834 R HN 0.424 nan 8.270 nan 0.000 0.451 835 R N 0.670 121.163 120.500 -0.011 0.000 2.075 835 R HA -0.116 4.227 4.340 0.005 0.000 0.232 835 R C 2.233 178.505 176.300 -0.048 0.000 1.126 835 R CA 1.316 57.403 56.100 -0.022 0.000 0.963 835 R CB -0.112 30.180 30.300 -0.013 0.000 0.858 835 R HN 0.357 nan 8.270 nan 0.000 0.435 836 Q N 0.249 120.007 119.800 -0.070 0.000 2.167 836 Q HA -0.022 4.321 4.340 0.005 0.000 0.202 836 Q C 0.873 176.700 176.000 -0.288 0.000 0.970 836 Q CA 0.701 56.429 55.803 -0.125 0.000 0.855 836 Q CB 0.027 28.695 28.738 -0.116 0.000 0.911 836 Q HN 0.267 nan 8.270 nan 0.000 0.438 837 L N 0.000 121.039 121.223 -0.307 0.000 2.949 837 L HA 0.000 4.343 4.340 0.005 0.000 0.249 837 L CA 0.000 54.570 54.840 -0.451 0.000 0.813 837 L CB 0.000 41.843 42.059 -0.361 0.000 0.961 837 L HN 0.000 nan 8.230 nan 0.000 0.502