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 3lco_1_A DATA FIRST_RESID 551 DATA SEQUENCE KIIEXXXXXX XXFIDPTQLP YNEKWEFPRN NLQFGKTLGA GAFGKVVEAT DATA SEQUENCE AFGLGKEDAV LKVAVKMLKS TAHADEKEAL MSELKIMSHL GQHENIVNLL DATA SEQUENCE GACTHGGPVL VITEYCCYGD LLNFLRRKAE AMLGPSXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXGRPL DATA SEQUENCE ELRDLLHFSS QVAQGMAFLA SKNCIHRDVA ARNVLLTNGH VAKIGDFGLA DATA SEQUENCE RDIMNDSNYI VXXXXRLPVK WMAPESIFDC VYTVQSDVWS YGILLWEIFS DATA SEQUENCE LGLNPYPGIL VNSKFYKLVK DGYQMAQPAF APKNIYSIMQ ACWALEPTHR DATA SEQUENCE PTFQQICSFL QEQAQ 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 551 K HA 0.000 nan 4.320 nan 0.000 0.191 551 K C 0.000 176.633 176.600 0.055 0.000 0.988 551 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 551 K CB 0.000 32.415 32.500 -0.142 0.000 1.064 552 I N 3.415 124.060 120.570 0.125 0.000 2.512 552 I HA 0.364 4.522 4.170 -0.020 0.000 0.287 552 I C -0.317 175.909 176.117 0.182 0.000 1.069 552 I CA -0.798 60.567 61.300 0.108 0.000 1.056 552 I CB 1.643 39.629 38.000 -0.023 0.000 1.229 552 I HN 0.412 nan 8.210 nan 0.000 0.429 553 I N 5.213 125.866 120.570 0.139 0.000 2.575 553 I HA 0.553 4.711 4.170 -0.020 0.000 0.285 553 I C 0.633 176.723 176.117 -0.045 0.000 1.085 553 I CA 0.439 61.735 61.300 -0.006 0.000 1.403 553 I CB 1.111 39.081 38.000 -0.050 0.000 1.409 553 I HN 0.827 nan 8.210 nan 0.000 0.557 564 I N 1.831 122.496 120.570 0.158 0.000 2.474 564 I HA 0.158 4.316 4.170 -0.020 0.000 0.287 564 I C -0.139 176.006 176.117 0.046 0.000 1.048 564 I CA -0.127 61.206 61.300 0.055 0.000 1.383 564 I CB 0.732 38.721 38.000 -0.018 0.000 1.412 564 I HN 0.460 nan 8.210 nan 0.000 0.531 565 D N 9.141 129.557 120.400 0.027 0.000 2.339 565 D HA 0.125 4.753 4.640 -0.020 0.000 0.256 565 D C -1.391 174.905 176.300 -0.006 0.000 1.214 565 D CA -2.037 51.971 54.000 0.012 0.000 0.877 565 D CB 1.149 41.958 40.800 0.015 0.000 1.111 565 D HN 0.235 nan 8.370 nan 0.000 0.478 566 P HA -0.129 nan 4.420 nan 0.000 0.223 566 P C 1.099 178.393 177.300 -0.010 0.000 1.151 566 P CA 0.968 64.053 63.100 -0.024 0.000 0.787 566 P CB -0.058 31.620 31.700 -0.037 0.000 0.788 567 T N -3.850 110.699 114.554 -0.007 0.000 2.904 567 T HA -0.123 4.215 4.350 -0.020 0.000 0.267 567 T C 2.288 176.997 174.700 0.015 0.000 1.059 567 T CA 1.660 63.761 62.100 0.001 0.000 1.137 567 T CB -1.409 67.457 68.868 -0.003 0.000 0.879 567 T HN 0.201 nan 8.240 nan 0.000 0.467 568 Q N 0.784 120.592 119.800 0.013 0.000 2.369 568 Q HA 0.427 4.755 4.340 -0.020 0.000 0.206 568 Q C 1.336 177.353 176.000 0.029 0.000 0.963 568 Q CA 0.510 56.325 55.803 0.020 0.000 0.894 568 Q CB -0.904 27.844 28.738 0.016 0.000 0.965 568 Q HN 0.772 nan 8.270 nan 0.000 0.475 569 L N 2.251 123.490 121.223 0.026 0.000 2.456 569 L HA 0.247 4.575 4.340 -0.020 0.000 0.272 569 L C -2.008 174.912 176.870 0.084 0.000 1.189 569 L CA -1.872 52.994 54.840 0.044 0.000 0.846 569 L CB 0.986 43.060 42.059 0.025 0.000 1.111 569 L HN 0.239 nan 8.230 nan 0.000 0.475 570 P HA 0.021 nan 4.420 nan 0.000 0.286 570 P C -1.207 176.201 177.300 0.181 0.000 1.269 570 P CA -0.326 62.847 63.100 0.122 0.000 0.787 570 P CB 0.603 32.358 31.700 0.091 0.000 0.920 571 Y N 4.098 124.445 120.300 0.078 0.000 2.436 571 Y HA 0.202 4.740 4.550 -0.019 0.000 0.336 571 Y C 0.206 176.188 175.900 0.138 0.000 1.049 571 Y CA -0.785 57.376 58.100 0.101 0.000 1.294 571 Y CB -0.016 38.482 38.460 0.064 0.000 1.179 571 Y HN 0.283 nan 8.280 nan 0.000 0.520 572 N N 5.185 123.738 118.700 -0.246 0.000 2.458 572 N HA 0.027 4.755 4.740 -0.020 0.000 0.270 572 N C 0.621 175.763 175.510 -0.612 0.000 1.102 572 N CA 0.092 52.979 53.050 -0.271 0.000 0.967 572 N CB 0.710 39.205 38.487 0.013 0.000 1.078 572 N HN 0.721 nan 8.380 nan 0.000 0.471 573 E N 3.087 123.027 120.200 -0.432 0.000 2.418 573 E HA -0.133 4.205 4.350 -0.020 0.000 0.197 573 E C 1.461 177.974 176.600 -0.145 0.000 1.026 573 E CA 0.562 56.792 56.400 -0.284 0.000 0.862 573 E CB -0.065 29.578 29.700 -0.095 0.000 0.799 573 E HN 0.748 nan 8.360 nan 0.000 0.518 574 K N 0.496 120.763 120.400 -0.222 0.000 2.152 574 K HA -0.178 4.130 4.320 -0.020 0.000 0.206 574 K C 1.635 178.088 176.600 -0.244 0.000 1.048 574 K CA 1.398 57.517 56.287 -0.281 0.000 0.933 574 K CB -1.379 30.846 32.500 -0.458 0.000 0.721 574 K HN 0.268 nan 8.250 nan 0.000 0.447 575 W N 0.777 122.078 121.300 0.001 0.000 2.678 575 W HA 0.166 4.815 4.660 -0.018 0.000 0.256 575 W C 0.924 177.552 176.519 0.182 0.000 1.280 575 W CA -0.211 57.193 57.345 0.099 0.000 1.345 575 W CB 0.196 29.747 29.460 0.151 0.000 1.118 575 W HN 0.305 nan 8.180 nan 0.000 0.629 576 E N 0.914 121.330 120.200 0.360 0.000 2.502 576 E HA 0.009 4.347 4.350 -0.020 0.000 0.261 576 E C -1.087 175.730 176.600 0.362 0.000 0.974 576 E CA 0.425 57.044 56.400 0.366 0.000 0.936 576 E CB 0.056 29.931 29.700 0.293 0.000 0.926 576 E HN 0.008 nan 8.360 nan 0.000 0.459 577 F N 4.675 124.735 119.950 0.182 0.000 2.578 577 F HA 0.483 4.999 4.527 -0.019 0.000 0.311 577 F C -2.374 173.496 175.800 0.117 0.000 1.094 577 F CA -2.602 55.478 58.000 0.133 0.000 0.923 577 F CB 1.943 41.017 39.000 0.123 0.000 1.230 577 F HN 0.364 nan 8.300 nan 0.000 0.450 578 P HA 0.202 nan 4.420 nan 0.000 0.270 578 P C -0.064 177.219 177.300 -0.027 0.000 1.242 578 P CA -0.161 62.794 63.100 -0.240 0.000 0.768 578 P CB 0.612 32.102 31.700 -0.348 0.000 0.820 579 R N 3.803 124.380 120.500 0.128 0.000 2.152 579 R HA -0.162 4.166 4.340 -0.020 0.000 0.232 579 R C 1.170 177.560 176.300 0.151 0.000 1.117 579 R CA 1.465 57.683 56.100 0.197 0.000 0.981 579 R CB -0.811 29.599 30.300 0.183 0.000 0.870 579 R HN 0.326 nan 8.270 nan 0.000 0.451 580 N N 1.087 119.840 118.700 0.089 0.000 2.512 580 N HA -0.129 4.599 4.740 -0.020 0.000 0.183 580 N C -0.016 175.546 175.510 0.087 0.000 1.073 580 N CA 0.763 53.855 53.050 0.071 0.000 0.911 580 N CB -0.406 38.100 38.487 0.030 0.000 0.964 580 N HN 0.254 nan 8.380 nan 0.000 0.447 581 N N 0.039 118.812 118.700 0.120 0.000 2.346 581 N HA 0.149 4.877 4.740 -0.020 0.000 0.225 581 N C -0.986 174.818 175.510 0.489 0.000 1.144 581 N CA -0.076 53.147 53.050 0.289 0.000 0.837 581 N CB 0.178 38.731 38.487 0.110 0.000 1.069 581 N HN 0.182 nan 8.380 nan 0.000 0.487 582 L N 0.550 121.916 121.223 0.238 0.000 2.356 582 L HA 0.382 4.710 4.340 -0.020 0.000 0.277 582 L C -0.498 176.261 176.870 -0.185 0.000 0.996 582 L CA -0.602 54.198 54.840 -0.067 0.000 0.822 582 L CB 2.157 44.043 42.059 -0.288 0.000 1.256 582 L HN -0.104 nan 8.230 nan 0.000 0.413 583 Q N 3.040 122.723 119.800 -0.196 0.000 2.363 583 Q HA 0.513 4.841 4.340 -0.020 0.000 0.265 583 Q C -1.373 174.509 176.000 -0.198 0.000 1.032 583 Q CA -0.142 55.609 55.803 -0.086 0.000 0.746 583 Q CB 0.791 29.634 28.738 0.174 0.000 1.237 583 Q HN 0.382 nan 8.270 nan 0.000 0.475 584 F N 1.216 121.186 119.950 0.034 0.000 2.410 584 F HA 0.632 5.147 4.527 -0.020 0.000 0.334 584 F C 1.387 177.179 175.800 -0.013 0.000 1.134 584 F CA 0.793 58.792 58.000 -0.002 0.000 1.227 584 F CB 1.078 40.082 39.000 0.007 0.000 1.194 584 F HN 0.635 nan 8.300 nan 0.000 0.571 585 G N -0.310 108.595 108.800 0.175 0.000 3.302 585 G HA2 0.552 4.500 3.960 -0.020 0.000 0.170 585 G HA3 0.552 4.500 3.960 -0.020 0.000 0.170 585 G C -0.757 174.182 174.900 0.066 0.000 1.119 585 G CA -0.444 44.700 45.100 0.073 0.000 0.826 585 G HN 0.649 nan 8.290 nan 0.000 0.646 586 K N 0.204 120.622 120.400 0.031 0.000 2.270 586 K HA 0.606 4.914 4.320 -0.020 0.000 0.276 586 K C 0.182 176.805 176.600 0.038 0.000 1.023 586 K CA -0.204 56.101 56.287 0.029 0.000 0.955 586 K CB 0.052 32.565 32.500 0.022 0.000 0.975 586 K HN 0.486 nan 8.250 nan 0.000 0.471 587 T N 3.345 117.915 114.554 0.027 0.000 2.779 587 T HA 0.196 4.534 4.350 -0.020 0.000 0.296 587 T C 1.550 176.274 174.700 0.040 0.000 0.938 587 T CA -0.245 61.871 62.100 0.027 0.000 1.119 587 T CB 0.103 68.972 68.868 0.001 0.000 0.891 587 T HN 0.484 nan 8.240 nan 0.000 0.526 588 L N 2.368 123.632 121.223 0.069 0.000 2.068 588 L HA 0.294 4.622 4.340 -0.020 0.000 0.204 588 L C 1.493 178.394 176.870 0.050 0.000 1.076 588 L CA 0.472 55.365 54.840 0.090 0.000 0.753 588 L CB -0.261 41.894 42.059 0.161 0.000 0.910 588 L HN 0.719 nan 8.230 nan 0.000 0.439 589 G N -1.259 107.567 108.800 0.042 0.000 2.684 589 G HA2 0.713 4.661 3.960 -0.020 0.000 0.290 589 G HA3 0.713 4.661 3.960 -0.020 0.000 0.290 589 G C -2.046 172.842 174.900 -0.020 0.000 1.425 589 G CA 0.100 45.189 45.100 -0.018 0.000 0.822 589 G HN 0.120 nan 8.290 nan 0.000 0.482 590 A N -0.665 122.120 122.820 -0.059 0.000 2.500 590 A HA 0.811 5.119 4.320 -0.020 0.000 0.291 590 A C 0.272 177.796 177.584 -0.100 0.000 1.048 590 A CA 0.382 52.381 52.037 -0.063 0.000 0.791 590 A CB 1.065 20.031 19.000 -0.057 0.000 1.309 590 A HN 1.856 nan 8.150 nan 0.000 0.397 591 G N 0.478 109.209 108.800 -0.114 0.000 2.975 591 G HA2 0.568 4.516 3.960 -0.020 0.000 0.159 591 G HA3 0.568 4.516 3.960 -0.020 0.000 0.159 591 G C 1.143 175.894 174.900 -0.248 0.000 1.525 591 G CA 0.579 45.576 45.100 -0.172 0.000 1.075 591 G HN 1.592 nan 8.290 nan 0.000 0.574 592 A N -1.325 121.243 122.820 -0.421 0.000 1.911 592 A HA 0.434 4.742 4.320 -0.020 0.000 0.212 592 A C 1.402 178.533 177.584 -0.754 0.000 1.189 592 A CA 0.762 52.355 52.037 -0.740 0.000 0.639 592 A CB -0.070 18.188 19.000 -1.236 0.000 0.839 592 A HN 0.457 nan 8.150 nan 0.000 0.449 593 F N -0.963 118.932 119.950 -0.091 0.000 2.775 593 F HA 0.501 5.018 4.527 -0.017 0.000 0.313 593 F C 0.834 176.579 175.800 -0.092 0.000 1.121 593 F CA -0.033 57.903 58.000 -0.108 0.000 1.206 593 F CB 0.901 39.822 39.000 -0.130 0.000 1.052 593 F HN 0.294 nan 8.300 nan 0.000 0.524 594 G N 1.171 109.978 108.800 0.011 0.000 2.690 594 G HA2 0.682 4.630 3.960 -0.020 0.000 0.291 594 G HA3 0.682 4.630 3.960 -0.020 0.000 0.291 594 G C -1.782 173.107 174.900 -0.018 0.000 1.403 594 G CA -0.903 44.200 45.100 0.005 0.000 0.864 594 G HN 0.090 nan 8.290 nan 0.000 0.480 595 K N -1.277 119.119 120.400 -0.005 0.000 2.575 595 K HA 0.702 5.010 4.320 -0.020 0.000 0.279 595 K C -1.888 174.729 176.600 0.028 0.000 0.969 595 K CA -0.980 55.306 56.287 -0.002 0.000 0.868 595 K CB 2.354 34.836 32.500 -0.030 0.000 1.457 595 K HN 0.360 nan 8.250 nan 0.000 0.426 596 V N 2.052 122.000 119.914 0.057 0.000 2.349 596 V HA 0.302 4.410 4.120 -0.020 0.000 0.284 596 V C -0.850 175.296 176.094 0.085 0.000 1.014 596 V CA -0.744 61.612 62.300 0.093 0.000 0.826 596 V CB 1.399 33.324 31.823 0.171 0.000 1.009 596 V HN 0.585 nan 8.190 nan 0.000 0.431 597 V N 5.137 125.100 119.914 0.082 0.000 2.483 597 V HA 0.395 4.503 4.120 -0.020 0.000 0.295 597 V C 0.438 176.619 176.094 0.146 0.000 1.035 597 V CA -0.743 61.618 62.300 0.102 0.000 0.896 597 V CB 1.884 33.748 31.823 0.067 0.000 0.986 597 V HN 1.004 nan 8.190 nan 0.000 0.447 598 E N 4.249 124.498 120.200 0.081 0.000 2.390 598 E HA 0.656 4.994 4.350 -0.020 0.000 0.261 598 E C -0.370 176.214 176.600 -0.027 0.000 1.076 598 E CA -0.426 55.950 56.400 -0.040 0.000 0.905 598 E CB 1.473 31.057 29.700 -0.194 0.000 0.984 598 E HN 0.805 nan 8.360 nan 0.000 0.427 599 A N 2.104 124.825 122.820 -0.164 0.000 2.608 599 A HA 0.446 4.754 4.320 -0.020 0.000 0.292 599 A C -0.949 176.438 177.584 -0.328 0.000 1.066 599 A CA -0.865 51.028 52.037 -0.240 0.000 0.676 599 A CB 1.918 20.681 19.000 -0.395 0.000 1.277 599 A HN 0.552 nan 8.150 nan 0.000 0.413 600 T N 1.896 116.226 114.554 -0.372 0.000 2.733 600 T HA 0.587 4.925 4.350 -0.020 0.000 0.294 600 T C 0.179 174.457 174.700 -0.703 0.000 0.956 600 T CA 0.450 62.235 62.100 -0.526 0.000 0.987 600 T CB 0.998 69.523 68.868 -0.572 0.000 0.920 600 T HN 1.314 nan 8.240 nan 0.000 0.470 601 A N 3.891 126.361 122.820 -0.584 0.000 2.260 601 A HA 0.692 5.000 4.320 -0.020 0.000 0.308 601 A C -0.510 176.869 177.584 -0.342 0.000 1.254 601 A CA -0.630 51.152 52.037 -0.425 0.000 0.874 601 A CB -0.096 18.620 19.000 -0.473 0.000 1.153 601 A HN 0.787 nan 8.150 nan 0.000 0.527 602 F N 1.917 121.991 119.950 0.207 0.000 2.371 602 F HA 0.506 5.021 4.527 -0.020 0.000 0.363 602 F C 1.302 177.245 175.800 0.238 0.000 1.122 602 F CA 0.568 58.664 58.000 0.161 0.000 1.129 602 F CB 1.387 40.440 39.000 0.088 0.000 1.173 602 F HN 0.940 nan 8.300 nan 0.000 0.489 603 G N 3.532 112.514 108.800 0.304 0.000 2.470 603 G HA2 -0.224 3.724 3.960 -0.020 0.000 0.286 603 G HA3 -0.224 3.724 3.960 -0.020 0.000 0.286 603 G C -1.124 173.977 174.900 0.334 0.000 1.115 603 G CA -0.795 44.449 45.100 0.240 0.000 1.122 603 G HN 0.595 nan 8.290 nan 0.000 0.522 604 L N 1.389 122.768 121.223 0.259 0.000 2.257 604 L HA 0.743 5.072 4.340 -0.020 0.000 0.290 604 L C 1.030 177.989 176.870 0.149 0.000 1.044 604 L CA 1.460 56.443 54.840 0.238 0.000 0.810 604 L CB 0.774 42.834 42.059 0.001 0.000 1.193 604 L HN 2.080 nan 8.230 nan 0.000 0.425 605 G N 2.637 111.540 108.800 0.172 0.000 2.615 605 G HA2 -0.126 3.822 3.960 -0.020 0.000 0.218 605 G HA3 -0.126 3.822 3.960 -0.020 0.000 0.218 605 G C 0.339 175.277 174.900 0.065 0.000 1.339 605 G CA 0.268 45.426 45.100 0.097 0.000 0.884 605 G HN 0.928 nan 8.290 nan 0.000 0.559 606 K N -0.763 119.656 120.400 0.031 0.000 2.217 606 K HA 0.118 4.426 4.320 -0.020 0.000 0.202 606 K C 2.119 178.734 176.600 0.025 0.000 1.051 606 K CA 2.265 58.562 56.287 0.018 0.000 0.952 606 K CB -0.480 32.020 32.500 0.000 0.000 0.736 606 K HN 0.648 nan 8.250 nan 0.000 0.453 607 E N 0.806 121.024 120.200 0.030 0.000 2.358 607 E HA -0.039 4.299 4.350 -0.020 0.000 0.195 607 E C -0.377 176.247 176.600 0.041 0.000 1.010 607 E CA 0.425 56.842 56.400 0.029 0.000 0.856 607 E CB 0.077 29.792 29.700 0.025 0.000 0.795 607 E HN 0.594 nan 8.360 nan 0.000 0.504 608 D N 0.272 120.707 120.400 0.059 0.000 2.697 608 D HA -0.176 4.452 4.640 -0.020 0.000 0.238 608 D C -0.422 175.923 176.300 0.074 0.000 1.152 608 D CA 1.010 55.059 54.000 0.081 0.000 0.666 608 D CB -1.448 39.393 40.800 0.069 0.000 1.037 608 D HN 0.222 nan 8.370 nan 0.000 0.423 609 A N 0.169 123.025 122.820 0.058 0.000 2.354 609 A HA 0.474 4.782 4.320 -0.020 0.000 0.281 609 A C 0.622 178.219 177.584 0.021 0.000 1.174 609 A CA -0.452 51.605 52.037 0.034 0.000 0.828 609 A CB 0.916 19.925 19.000 0.015 0.000 1.099 609 A HN 0.122 nan 8.150 nan 0.000 0.516 610 V N 4.640 124.566 119.914 0.020 0.000 2.427 610 V HA 0.392 4.500 4.120 -0.020 0.000 0.268 610 V C -0.181 175.859 176.094 -0.090 0.000 1.046 610 V CA 0.161 62.442 62.300 -0.032 0.000 0.970 610 V CB -0.450 31.402 31.823 0.048 0.000 1.001 610 V HN 0.799 nan 8.190 nan 0.000 0.476 611 L N 2.602 123.724 121.223 -0.168 0.000 2.568 611 L HA 0.647 4.975 4.340 -0.020 0.000 0.257 611 L C -0.700 176.036 176.870 -0.223 0.000 1.024 611 L CA -1.377 53.373 54.840 -0.151 0.000 0.854 611 L CB 1.758 43.764 42.059 -0.089 0.000 1.460 611 L HN 0.345 nan 8.230 nan 0.000 0.409 612 K N 0.985 121.268 120.400 -0.196 0.000 2.297 612 K HA 0.714 5.022 4.320 -0.020 0.000 0.286 612 K C -0.831 175.630 176.600 -0.232 0.000 1.053 612 K CA -0.499 55.620 56.287 -0.280 0.000 0.940 612 K CB 0.932 33.222 32.500 -0.351 0.000 1.019 612 K HN 0.770 nan 8.250 nan 0.000 0.475 613 V N 0.425 120.186 119.914 -0.256 0.000 2.962 613 V HA 0.773 4.881 4.120 -0.020 0.000 0.313 613 V C -0.635 175.394 176.094 -0.110 0.000 1.099 613 V CA -1.191 61.025 62.300 -0.139 0.000 0.971 613 V CB 1.555 33.274 31.823 -0.173 0.000 1.028 613 V HN 0.804 nan 8.190 nan 0.000 0.430 614 A N 2.877 125.714 122.820 0.029 0.000 2.309 614 A HA 0.749 5.057 4.320 -0.020 0.000 0.290 614 A C -0.308 177.292 177.584 0.026 0.000 1.206 614 A CA -0.467 51.615 52.037 0.075 0.000 0.850 614 A CB 0.611 19.706 19.000 0.159 0.000 1.118 614 A HN 1.372 nan 8.150 nan 0.000 0.523 615 V N 3.774 123.727 119.914 0.065 0.000 2.334 615 V HA 0.304 4.412 4.120 -0.020 0.000 0.281 615 V C 0.233 176.383 176.094 0.093 0.000 1.016 615 V CA -0.623 61.732 62.300 0.091 0.000 0.832 615 V CB 1.072 33.028 31.823 0.223 0.000 0.999 615 V HN 0.948 nan 8.190 nan 0.000 0.439 616 K N 6.493 126.919 120.400 0.043 0.000 2.143 616 K HA 0.830 5.138 4.320 -0.020 0.000 0.272 616 K C -0.406 176.206 176.600 0.019 0.000 1.001 616 K CA -0.436 55.869 56.287 0.030 0.000 0.915 616 K CB 0.974 33.476 32.500 0.004 0.000 1.047 616 K HN 0.842 nan 8.250 nan 0.000 0.458 617 M N 2.358 121.962 119.600 0.007 0.000 2.682 617 M HA 0.348 4.816 4.480 -0.020 0.000 0.272 617 M C -1.666 174.624 176.300 -0.017 0.000 1.232 617 M CA -1.091 54.203 55.300 -0.011 0.000 0.849 617 M CB 1.167 33.751 32.600 -0.027 0.000 1.695 617 M HN 0.322 nan 8.290 nan 0.000 0.481 618 L N 2.254 123.464 121.223 -0.021 0.000 2.331 618 L HA 0.425 4.753 4.340 -0.020 0.000 0.278 618 L C 0.385 177.242 176.870 -0.021 0.000 1.106 618 L CA -0.521 54.311 54.840 -0.013 0.000 0.824 618 L CB 0.748 42.794 42.059 -0.021 0.000 1.142 618 L HN 0.691 nan 8.230 nan 0.000 0.443 619 K N 1.274 121.670 120.400 -0.007 0.000 2.436 619 K HA -0.021 4.287 4.320 -0.020 0.000 0.275 619 K C 1.339 177.932 176.600 -0.012 0.000 0.999 619 K CA 0.241 56.519 56.287 -0.015 0.000 0.980 619 K CB 0.997 33.492 32.500 -0.008 0.000 0.919 619 K HN 0.823 nan 8.250 nan 0.000 0.484 620 S N 1.162 116.853 115.700 -0.015 0.000 2.400 620 S HA -0.210 4.248 4.470 -0.020 0.000 0.234 620 S C 1.284 175.886 174.600 0.005 0.000 1.049 620 S CA 1.988 60.188 58.200 -0.001 0.000 1.039 620 S CB -0.853 62.351 63.200 0.006 0.000 0.856 620 S HN 0.773 nan 8.310 nan 0.000 0.465 621 T N 0.121 114.677 114.554 0.003 0.000 4.320 621 T HA 0.678 5.016 4.350 -0.020 0.000 0.221 621 T C -0.155 174.413 174.700 -0.220 0.000 0.896 621 T CA -0.077 62.005 62.100 -0.030 0.000 0.928 621 T CB -0.675 68.230 68.868 0.063 0.000 1.369 621 T HN 0.745 nan 8.240 nan 0.000 0.836 622 A N 2.077 124.649 122.820 -0.414 0.000 2.459 622 A HA 0.702 5.010 4.320 -0.020 0.000 0.296 622 A C -0.676 176.623 177.584 -0.474 0.000 1.039 622 A CA -0.951 50.772 52.037 -0.524 0.000 0.698 622 A CB 1.314 20.219 19.000 -0.157 0.000 1.261 622 A HN 0.583 nan 8.150 nan 0.000 0.405 623 H N 0.782 119.760 119.070 -0.152 0.000 3.779 623 H HA 0.691 5.235 4.556 -0.019 0.000 0.320 623 H C 1.814 177.078 175.328 -0.108 0.000 1.666 623 H CA -0.011 55.968 56.048 -0.115 0.000 1.439 623 H CB 0.336 30.026 29.762 -0.120 0.000 1.281 623 H HN 0.675 nan 8.280 nan 0.000 0.809 624 A N 0.235 123.094 122.820 0.064 0.000 1.883 624 A HA -0.252 4.056 4.320 -0.020 0.000 0.217 624 A C 2.143 179.706 177.584 -0.035 0.000 1.186 624 A CA 3.119 55.155 52.037 -0.001 0.000 0.624 624 A CB -1.683 17.311 19.000 -0.009 0.000 0.822 624 A HN 0.814 nan 8.150 nan 0.000 0.444 625 D N -0.568 119.799 120.400 -0.055 0.000 2.144 625 D HA -0.127 4.501 4.640 -0.020 0.000 0.199 625 D C 1.817 178.064 176.300 -0.087 0.000 0.984 625 D CA 1.710 55.665 54.000 -0.075 0.000 0.834 625 D CB -0.457 40.285 40.800 -0.096 0.000 0.955 625 D HN 0.615 nan 8.370 nan 0.000 0.465 626 E N -0.171 119.960 120.200 -0.116 0.000 2.072 626 E HA 0.073 4.411 4.350 -0.020 0.000 0.191 626 E C 2.690 179.248 176.600 -0.069 0.000 0.985 626 E CA 1.841 58.181 56.400 -0.101 0.000 0.801 626 E CB -0.333 29.286 29.700 -0.136 0.000 0.750 626 E HN 0.574 nan 8.360 nan 0.000 0.452 627 K N 1.128 121.491 120.400 -0.062 0.000 2.063 627 K HA -0.192 4.116 4.320 -0.020 0.000 0.208 627 K C 1.991 178.556 176.600 -0.059 0.000 1.048 627 K CA 1.916 58.171 56.287 -0.054 0.000 0.928 627 K CB -0.820 31.657 32.500 -0.039 0.000 0.713 627 K HN 0.292 nan 8.250 nan 0.000 0.442 628 E N -0.766 119.401 120.200 -0.054 0.000 2.158 628 E HA 0.045 4.383 4.350 -0.020 0.000 0.191 628 E C 2.337 178.903 176.600 -0.057 0.000 0.982 628 E CA 0.684 57.053 56.400 -0.052 0.000 0.823 628 E CB -0.100 29.575 29.700 -0.042 0.000 0.766 628 E HN 0.552 nan 8.360 nan 0.000 0.468 629 A N 0.982 123.767 122.820 -0.058 0.000 1.902 629 A HA -0.164 4.144 4.320 -0.020 0.000 0.217 629 A C 2.080 179.627 177.584 -0.061 0.000 1.181 629 A CA 1.079 53.081 52.037 -0.058 0.000 0.623 629 A CB -0.529 18.438 19.000 -0.054 0.000 0.818 629 A HN 0.349 nan 8.150 nan 0.000 0.443 630 L N -1.090 120.096 121.223 -0.063 0.000 2.109 630 L HA -0.055 4.273 4.340 -0.020 0.000 0.207 630 L C 2.302 179.118 176.870 -0.091 0.000 1.086 630 L CA 1.717 56.515 54.840 -0.070 0.000 0.760 630 L CB -0.469 41.551 42.059 -0.064 0.000 0.910 630 L HN 0.280 nan 8.230 nan 0.000 0.437 631 M N -1.158 118.383 119.600 -0.098 0.000 2.159 631 M HA -0.138 4.330 4.480 -0.020 0.000 0.263 631 M C 2.323 178.571 176.300 -0.086 0.000 1.063 631 M CA 1.343 56.570 55.300 -0.122 0.000 1.110 631 M CB -1.029 31.499 32.600 -0.120 0.000 1.374 631 M HN 0.283 nan 8.290 nan 0.000 0.411 632 S N 0.121 115.781 115.700 -0.067 0.000 2.382 632 S HA -0.178 4.280 4.470 -0.020 0.000 0.228 632 S C 1.799 176.364 174.600 -0.059 0.000 1.027 632 S CA 1.318 59.486 58.200 -0.053 0.000 0.991 632 S CB -0.255 62.913 63.200 -0.054 0.000 0.823 632 S HN 0.524 nan 8.310 nan 0.000 0.469 633 E N 0.772 120.928 120.200 -0.073 0.000 2.152 633 E HA -0.036 4.302 4.350 -0.020 0.000 0.192 633 E C 2.022 178.569 176.600 -0.090 0.000 0.983 633 E CA 0.485 56.835 56.400 -0.083 0.000 0.818 633 E CB -0.097 29.550 29.700 -0.088 0.000 0.758 633 E HN 0.424 nan 8.360 nan 0.000 0.467 634 L N 0.664 121.829 121.223 -0.097 0.000 2.056 634 L HA -0.160 4.168 4.340 -0.020 0.000 0.207 634 L C 2.155 179.003 176.870 -0.037 0.000 1.078 634 L CA 1.339 56.113 54.840 -0.109 0.000 0.749 634 L CB -0.054 41.913 42.059 -0.153 0.000 0.901 634 L HN 0.035 nan 8.230 nan 0.000 0.433 635 K N -0.246 120.161 120.400 0.012 0.000 2.148 635 K HA -0.124 4.184 4.320 -0.020 0.000 0.204 635 K C 1.944 178.589 176.600 0.075 0.000 1.050 635 K CA 1.257 57.597 56.287 0.088 0.000 0.942 635 K CB -0.063 32.482 32.500 0.075 0.000 0.724 635 K HN 0.342 nan 8.250 nan 0.000 0.446 636 I N 0.656 121.236 120.570 0.017 0.000 2.233 636 I HA -0.247 3.911 4.170 -0.020 0.000 0.243 636 I C 2.281 178.426 176.117 0.047 0.000 1.093 636 I CA 1.200 62.513 61.300 0.021 0.000 1.380 636 I CB -0.111 37.871 38.000 -0.031 0.000 1.067 636 I HN 0.153 nan 8.210 nan 0.000 0.413 637 M N -0.394 119.193 119.600 -0.023 0.000 2.213 637 M HA -0.207 4.261 4.480 -0.020 0.000 0.263 637 M C 2.485 178.760 176.300 -0.043 0.000 1.062 637 M CA 1.525 56.787 55.300 -0.063 0.000 1.105 637 M CB -0.366 32.131 32.600 -0.172 0.000 1.385 637 M HN 0.179 nan 8.290 nan 0.000 0.417 638 S N -0.736 114.961 115.700 -0.005 0.000 2.371 638 S HA -0.189 4.269 4.470 -0.020 0.000 0.224 638 S C 1.789 176.558 174.600 0.283 0.000 1.029 638 S CA 1.315 59.622 58.200 0.178 0.000 0.978 638 S CB -0.241 63.135 63.200 0.293 0.000 0.833 638 S HN 0.607 nan 8.310 nan 0.000 0.466 639 H N 0.489 119.639 119.070 0.133 0.000 2.423 639 H HA 0.184 4.728 4.556 -0.020 0.000 0.297 639 H C 1.912 177.302 175.328 0.104 0.000 1.075 639 H CA 1.580 57.695 56.048 0.112 0.000 1.342 639 H CB -0.193 29.612 29.762 0.071 0.000 1.395 639 H HN 0.322 nan 8.280 nan 0.000 0.530 640 L N -0.581 120.762 121.223 0.199 0.000 2.093 640 L HA 0.020 4.348 4.340 -0.020 0.000 0.208 640 L C 1.644 178.650 176.870 0.226 0.000 1.085 640 L CA 0.740 55.683 54.840 0.172 0.000 0.755 640 L CB -0.546 41.627 42.059 0.191 0.000 0.904 640 L HN 0.709 nan 8.230 nan 0.000 0.435 641 G N -0.716 108.229 108.800 0.242 0.000 2.484 641 G HA2 -0.207 3.741 3.960 -0.020 0.000 0.225 641 G HA3 -0.207 3.741 3.960 -0.020 0.000 0.225 641 G C -0.595 174.470 174.900 0.277 0.000 1.250 641 G CA -0.489 44.787 45.100 0.293 0.000 0.926 641 G HN 0.242 nan 8.290 nan 0.000 0.581 642 Q N -0.452 119.478 119.800 0.216 0.000 2.389 642 Q HA 0.674 5.002 4.340 -0.020 0.000 0.277 642 Q C -0.810 175.050 176.000 -0.233 0.000 1.082 642 Q CA -0.848 54.971 55.803 0.027 0.000 0.810 642 Q CB 2.747 31.525 28.738 0.066 0.000 1.374 642 Q HN 0.757 nan 8.270 nan 0.000 0.422 643 H N -0.077 118.721 119.070 -0.453 0.000 3.037 643 H HA 0.217 4.761 4.556 -0.020 0.000 0.355 643 H C 0.068 175.223 175.328 -0.289 0.000 1.263 643 H CA 0.704 56.398 56.048 -0.590 0.000 1.129 643 H CB 2.025 31.080 29.762 -1.178 0.000 1.861 643 H HN 0.853 nan 8.280 nan 0.000 0.546 644 E N 1.867 121.689 120.200 -0.629 0.000 2.204 644 E HA -0.137 4.201 4.350 -0.020 0.000 0.195 644 E C 0.534 177.073 176.600 -0.102 0.000 0.990 644 E CA 1.625 57.840 56.400 -0.308 0.000 0.821 644 E CB -0.536 28.968 29.700 -0.326 0.000 0.750 644 E HN 0.692 nan 8.360 nan 0.000 0.477 645 N N -0.329 118.409 118.700 0.063 0.000 2.389 645 N HA 0.326 5.054 4.740 -0.020 0.000 0.260 645 N C -0.202 175.369 175.510 0.101 0.000 1.191 645 N CA -0.022 53.104 53.050 0.127 0.000 0.885 645 N CB 0.552 39.153 38.487 0.190 0.000 1.162 645 N HN 0.659 nan 8.380 nan 0.000 0.512 646 I N -4.031 116.566 120.570 0.045 0.000 2.865 646 I HA 0.491 4.649 4.170 -0.020 0.000 0.302 646 I C -0.596 175.506 176.117 -0.026 0.000 1.140 646 I CA -1.331 59.978 61.300 0.016 0.000 1.021 646 I CB 1.680 39.695 38.000 0.025 0.000 1.233 646 I HN -0.346 nan 8.210 nan 0.000 0.427 647 V N 4.979 124.865 119.914 -0.046 0.000 2.390 647 V HA 0.073 4.181 4.120 -0.020 0.000 0.260 647 V C 0.363 176.405 176.094 -0.086 0.000 1.043 647 V CA 0.025 62.275 62.300 -0.084 0.000 1.047 647 V CB -0.947 30.797 31.823 -0.133 0.000 1.066 647 V HN 0.645 nan 8.190 nan 0.000 0.481 648 N N 3.619 122.274 118.700 -0.075 0.000 2.530 648 N HA 0.230 4.958 4.740 -0.020 0.000 0.273 648 N C -0.305 175.128 175.510 -0.128 0.000 1.173 648 N CA -0.556 52.449 53.050 -0.074 0.000 0.967 648 N CB 1.639 40.107 38.487 -0.033 0.000 1.109 648 N HN 0.478 nan 8.380 nan 0.000 0.453 649 L N 2.459 123.547 121.223 -0.227 0.000 2.367 649 L HA 0.132 4.460 4.340 -0.020 0.000 0.275 649 L C 0.827 177.516 176.870 -0.301 0.000 1.129 649 L CA 0.354 54.947 54.840 -0.410 0.000 0.839 649 L CB 0.298 41.862 42.059 -0.825 0.000 1.133 649 L HN 0.549 nan 8.230 nan 0.000 0.453 650 L N 4.258 125.396 121.223 -0.143 0.000 2.388 650 L HA 0.509 4.837 4.340 -0.020 0.000 0.209 650 L C 0.997 178.007 176.870 0.234 0.000 1.061 650 L CA 0.426 55.313 54.840 0.079 0.000 0.834 650 L CB -0.181 41.864 42.059 -0.024 0.000 1.029 650 L HN 0.802 nan 8.230 nan 0.000 0.473 651 G N -0.801 108.045 108.800 0.076 0.000 2.488 651 G HA2 0.675 4.623 3.960 -0.020 0.000 0.301 651 G HA3 0.675 4.623 3.960 -0.020 0.000 0.301 651 G C -2.199 172.766 174.900 0.109 0.000 1.339 651 G CA 0.152 45.393 45.100 0.235 0.000 0.803 651 G HN 0.122 nan 8.290 nan 0.000 0.482 652 A N -1.719 121.244 122.820 0.239 0.000 2.609 652 A HA 0.692 5.000 4.320 -0.020 0.000 0.291 652 A C -1.218 176.505 177.584 0.232 0.000 1.096 652 A CA -0.360 51.775 52.037 0.163 0.000 0.684 652 A CB 1.209 20.276 19.000 0.111 0.000 1.282 652 A HN 1.651 nan 8.150 nan 0.000 0.412 653 C N 1.649 121.034 119.300 0.142 0.000 2.386 653 C HA 0.582 5.030 4.460 -0.020 0.000 0.318 653 C C 1.527 176.544 174.990 0.044 0.000 1.128 653 C CA 0.207 59.317 59.018 0.154 0.000 1.438 653 C CB -0.163 27.688 27.740 0.186 0.000 1.987 653 C HN 1.010 nan 8.230 nan 0.000 0.426 654 T N -1.955 112.593 114.554 -0.011 0.000 3.046 654 T HA 0.080 4.418 4.350 -0.020 0.000 0.242 654 T C 0.594 175.224 174.700 -0.117 0.000 1.018 654 T CA 0.573 62.580 62.100 -0.156 0.000 1.131 654 T CB -0.119 68.548 68.868 -0.334 0.000 0.904 654 T HN 0.680 nan 8.240 nan 0.000 0.459 655 H N 1.784 120.912 119.070 0.097 0.000 2.722 655 H HA 0.457 5.001 4.556 -0.019 0.000 0.328 655 H C 1.437 176.804 175.328 0.065 0.000 1.067 655 H CA 0.583 56.678 56.048 0.079 0.000 1.447 655 H CB 0.508 30.321 29.762 0.086 0.000 1.469 655 H HN 0.682 nan 8.280 nan 0.000 0.544 656 G N 2.092 110.998 108.800 0.176 0.000 2.289 656 G HA2 -0.017 3.931 3.960 -0.020 0.000 0.280 656 G HA3 -0.017 3.931 3.960 -0.020 0.000 0.280 656 G C 0.531 175.484 174.900 0.089 0.000 1.089 656 G CA 0.549 45.718 45.100 0.114 0.000 0.939 656 G HN 1.190 nan 8.290 nan 0.000 0.499 657 G N -1.109 107.734 108.800 0.072 0.000 2.350 657 G HA2 0.585 4.533 3.960 -0.020 0.000 0.276 657 G HA3 0.585 4.533 3.960 -0.020 0.000 0.276 657 G C -2.748 172.175 174.900 0.039 0.000 1.313 657 G CA 0.104 45.239 45.100 0.058 0.000 0.903 657 G HN 0.663 nan 8.290 nan 0.000 0.490 658 P HA 0.472 nan 4.420 nan 0.000 0.272 658 P C -0.152 177.153 177.300 0.008 0.000 1.230 658 P CA -0.518 62.590 63.100 0.014 0.000 0.788 658 P CB 0.890 32.596 31.700 0.010 0.000 0.949 659 V N 2.769 122.670 119.914 -0.022 0.000 2.405 659 V HA 0.118 4.226 4.120 -0.020 0.000 0.264 659 V C 0.398 176.477 176.094 -0.025 0.000 1.048 659 V CA 0.119 62.389 62.300 -0.050 0.000 0.966 659 V CB -0.586 31.181 31.823 -0.093 0.000 1.015 659 V HN 0.304 nan 8.190 nan 0.000 0.477 660 L N 5.480 126.705 121.223 0.004 0.000 2.331 660 L HA 0.694 5.022 4.340 -0.020 0.000 0.275 660 L C -0.541 176.329 176.870 0.000 0.000 1.022 660 L CA -0.832 54.029 54.840 0.036 0.000 0.812 660 L CB 2.137 44.266 42.059 0.117 0.000 1.257 660 L HN 0.294 nan 8.230 nan 0.000 0.435 661 V N 3.854 123.761 119.914 -0.011 0.000 2.380 661 V HA 0.386 4.494 4.120 -0.020 0.000 0.286 661 V C 0.013 176.073 176.094 -0.056 0.000 1.015 661 V CA -0.301 61.966 62.300 -0.055 0.000 0.834 661 V CB 1.570 33.341 31.823 -0.086 0.000 1.009 661 V HN 0.502 nan 8.190 nan 0.000 0.428 662 I N 5.185 125.710 120.570 -0.075 0.000 2.395 662 I HA 0.579 4.737 4.170 -0.020 0.000 0.289 662 I C 0.681 176.724 176.117 -0.122 0.000 1.023 662 I CA 0.222 61.459 61.300 -0.105 0.000 1.350 662 I CB 1.701 39.595 38.000 -0.176 0.000 1.409 662 I HN 0.751 nan 8.210 nan 0.000 0.507 663 T N 1.111 115.605 114.554 -0.101 0.000 2.838 663 T HA 0.403 4.741 4.350 -0.020 0.000 0.292 663 T C -0.435 174.229 174.700 -0.059 0.000 1.113 663 T CA -1.099 60.942 62.100 -0.099 0.000 1.008 663 T CB 1.256 70.057 68.868 -0.113 0.000 1.259 663 T HN 0.472 nan 8.240 nan 0.000 0.520 664 E N 0.073 120.242 120.200 -0.051 0.000 2.436 664 E HA 0.111 4.449 4.350 -0.020 0.000 0.262 664 E C -1.360 175.259 176.600 0.031 0.000 1.063 664 E CA -0.017 56.372 56.400 -0.018 0.000 0.944 664 E CB 0.254 29.931 29.700 -0.038 0.000 0.950 664 E HN 0.545 nan 8.360 nan 0.000 0.444 665 Y N 2.558 122.810 120.300 -0.081 0.000 2.342 665 Y HA 0.256 4.794 4.550 -0.020 0.000 0.338 665 Y C -0.996 174.864 175.900 -0.068 0.000 0.965 665 Y CA -1.256 56.800 58.100 -0.074 0.000 1.159 665 Y CB 0.606 39.019 38.460 -0.077 0.000 1.157 665 Y HN 0.444 nan 8.280 nan 0.000 0.486 666 C N 6.582 125.551 119.300 -0.552 0.000 2.239 666 C HA 0.204 4.652 4.460 -0.020 0.000 0.325 666 C C 1.822 176.358 174.990 -0.756 0.000 1.231 666 C CA -0.973 57.753 59.018 -0.488 0.000 1.652 666 C CB -1.281 26.303 27.740 -0.259 0.000 2.284 666 C HN 1.121 nan 8.230 nan 0.000 0.499 667 C N 0.620 119.503 119.300 -0.695 0.000 2.457 667 C HA -0.063 4.385 4.460 -0.020 0.000 0.278 667 C C 1.925 176.643 174.990 -0.453 0.000 1.309 667 C CA 0.619 59.234 59.018 -0.670 0.000 1.735 667 C CB -1.651 25.779 27.740 -0.516 0.000 1.992 667 C HN 0.848 nan 8.230 nan 0.000 0.493 668 Y N 2.666 122.836 120.300 -0.218 0.000 2.583 668 Y HA 0.353 4.891 4.550 -0.021 0.000 0.293 668 Y C 1.973 177.827 175.900 -0.077 0.000 1.157 668 Y CA 1.021 59.048 58.100 -0.121 0.000 1.315 668 Y CB -0.747 37.566 38.460 -0.244 0.000 1.021 668 Y HN 0.727 nan 8.280 nan 0.000 0.536 669 G N 0.777 109.563 108.800 -0.025 0.000 2.632 669 G HA2 -0.260 3.688 3.960 -0.020 0.000 0.224 669 G HA3 -0.260 3.688 3.960 -0.020 0.000 0.224 669 G C -0.904 174.013 174.900 0.027 0.000 1.341 669 G CA -0.448 44.662 45.100 0.018 0.000 0.880 669 G HN 0.307 nan 8.290 nan 0.000 0.566 670 D N -0.131 120.321 120.400 0.088 0.000 2.357 670 D HA 0.337 4.965 4.640 -0.020 0.000 0.242 670 D C 1.579 177.898 176.300 0.031 0.000 1.153 670 D CA -0.268 53.785 54.000 0.089 0.000 0.918 670 D CB 1.271 42.154 40.800 0.138 0.000 1.181 670 D HN 0.668 nan 8.370 nan 0.000 0.435 671 L N 1.093 122.305 121.223 -0.018 0.000 2.156 671 L HA -0.047 4.281 4.340 -0.020 0.000 0.208 671 L C 2.052 178.938 176.870 0.027 0.000 1.095 671 L CA 1.036 55.828 54.840 -0.081 0.000 0.770 671 L CB -0.893 41.075 42.059 -0.151 0.000 0.914 671 L HN 0.545 nan 8.230 nan 0.000 0.439 672 L N 0.489 121.742 121.223 0.050 0.000 1.994 672 L HA -0.173 4.155 4.340 -0.020 0.000 0.208 672 L C 2.590 179.496 176.870 0.059 0.000 1.071 672 L CA 2.531 57.411 54.840 0.067 0.000 0.745 672 L CB -1.450 40.655 42.059 0.077 0.000 0.892 672 L HN 0.477 nan 8.230 nan 0.000 0.431 673 N N -1.095 117.639 118.700 0.057 0.000 2.244 673 N HA -0.285 4.443 4.740 -0.020 0.000 0.183 673 N C 1.906 177.448 175.510 0.052 0.000 1.016 673 N CA 1.518 54.594 53.050 0.043 0.000 0.866 673 N CB -1.096 37.412 38.487 0.036 0.000 0.980 673 N HN 0.510 nan 8.380 nan 0.000 0.430 674 F N 0.935 120.845 119.950 -0.067 0.000 2.075 674 F HA 0.036 4.550 4.527 -0.022 0.000 0.297 674 F C 2.145 177.889 175.800 -0.094 0.000 1.113 674 F CA 1.323 59.267 58.000 -0.093 0.000 1.218 674 F CB -0.212 38.684 39.000 -0.173 0.000 0.984 674 F HN 0.200 nan 8.300 nan 0.000 0.472 675 L N -0.029 121.197 121.223 0.005 0.000 2.083 675 L HA -0.187 4.141 4.340 -0.020 0.000 0.209 675 L C 2.631 179.420 176.870 -0.135 0.000 1.083 675 L CA 1.329 56.117 54.840 -0.087 0.000 0.752 675 L CB -0.631 41.429 42.059 0.001 0.000 0.899 675 L HN 0.082 nan 8.230 nan 0.000 0.433 676 R N -0.654 119.798 120.500 -0.080 0.000 2.075 676 R HA -0.069 4.259 4.340 -0.020 0.000 0.232 676 R C 2.470 178.711 176.300 -0.099 0.000 1.126 676 R CA 0.775 56.837 56.100 -0.062 0.000 0.963 676 R CB -0.169 30.120 30.300 -0.018 0.000 0.858 676 R HN 0.236 nan 8.270 nan 0.000 0.435 677 R N 0.810 121.228 120.500 -0.136 0.000 2.075 677 R HA -0.029 4.299 4.340 -0.020 0.000 0.232 677 R C 2.047 178.223 176.300 -0.208 0.000 1.126 677 R CA 0.938 56.949 56.100 -0.150 0.000 0.963 677 R CB -0.263 29.950 30.300 -0.145 0.000 0.858 677 R HN 0.048 nan 8.270 nan 0.000 0.435 678 K N 0.716 120.911 120.400 -0.341 0.000 2.097 678 K HA 0.057 4.365 4.320 -0.020 0.000 0.205 678 K C 1.891 178.363 176.600 -0.214 0.000 1.050 678 K CA 1.176 57.252 56.287 -0.352 0.000 0.938 678 K CB -0.141 32.021 32.500 -0.564 0.000 0.718 678 K HN 0.101 nan 8.250 nan 0.000 0.442 679 A N 1.270 123.979 122.820 -0.185 0.000 1.902 679 A HA -0.183 4.125 4.320 -0.020 0.000 0.217 679 A C 1.981 179.510 177.584 -0.093 0.000 1.181 679 A CA 1.716 53.672 52.037 -0.136 0.000 0.623 679 A CB -0.404 18.530 19.000 -0.110 0.000 0.818 679 A HN 0.423 nan 8.150 nan 0.000 0.443 680 E N -0.306 119.844 120.200 -0.084 0.000 2.150 680 E HA -0.053 4.285 4.350 -0.020 0.000 0.193 680 E C 2.227 178.792 176.600 -0.059 0.000 0.985 680 E CA 0.817 57.183 56.400 -0.057 0.000 0.814 680 E CB -0.259 29.411 29.700 -0.049 0.000 0.752 680 E HN 0.631 nan 8.360 nan 0.000 0.466 681 A N 0.814 123.586 122.820 -0.080 0.000 1.930 681 A HA -0.150 4.158 4.320 -0.020 0.000 0.217 681 A C 2.088 179.636 177.584 -0.060 0.000 1.175 681 A CA 1.184 53.179 52.037 -0.069 0.000 0.627 681 A CB -0.338 18.609 19.000 -0.088 0.000 0.815 681 A HN 0.139 nan 8.150 nan 0.000 0.443 682 M N -0.758 118.798 119.600 -0.073 0.000 2.319 682 M HA 0.058 4.526 4.480 -0.020 0.000 0.265 682 M C 1.578 177.853 176.300 -0.043 0.000 1.068 682 M CA 0.920 56.183 55.300 -0.063 0.000 1.118 682 M CB -0.204 32.345 32.600 -0.085 0.000 1.395 682 M HN 0.311 nan 8.290 nan 0.000 0.435 683 L N -0.889 120.311 121.223 -0.038 0.000 2.492 683 L HA 0.087 4.415 4.340 -0.020 0.000 0.223 683 L C 2.490 179.349 176.870 -0.018 0.000 1.132 683 L CA 0.154 54.981 54.840 -0.021 0.000 0.850 683 L CB -0.951 41.100 42.059 -0.014 0.000 0.966 683 L HN 0.354 nan 8.230 nan 0.000 0.454 684 G N 1.658 110.444 108.800 -0.023 0.000 2.599 684 G HA2 -0.252 3.696 3.960 -0.020 0.000 0.219 684 G HA3 -0.252 3.696 3.960 -0.020 0.000 0.219 684 G C -0.320 174.572 174.900 -0.013 0.000 1.193 684 G CA 0.906 45.995 45.100 -0.018 0.000 0.778 684 G HN 0.322 nan 8.290 nan 0.000 0.589 685 P HA -0.039 nan 4.420 nan 0.000 0.216 685 P C 1.253 178.548 177.300 -0.007 0.000 1.157 685 P CA 1.181 64.275 63.100 -0.010 0.000 0.880 685 P CB -0.133 31.560 31.700 -0.011 0.000 0.791 748 R N 1.717 122.224 120.500 0.011 0.000 2.605 748 R HA 0.400 4.728 4.340 -0.020 0.000 0.291 748 R C -2.830 173.457 176.300 -0.021 0.000 1.226 748 R CA -1.237 54.859 56.100 -0.006 0.000 0.981 748 R CB 2.404 32.701 30.300 -0.004 0.000 1.215 748 R HN 0.330 nan 8.270 nan 0.000 0.428 749 P HA 0.090 nan 4.420 nan 0.000 0.271 749 P C -0.138 177.129 177.300 -0.055 0.000 1.216 749 P CA -0.224 62.845 63.100 -0.051 0.000 0.776 749 P CB 1.006 32.675 31.700 -0.052 0.000 0.881 750 L N 2.113 123.300 121.223 -0.059 0.000 2.439 750 L HA 0.210 4.538 4.340 -0.020 0.000 0.269 750 L C 1.380 178.201 176.870 -0.081 0.000 1.179 750 L CA 0.152 54.964 54.840 -0.046 0.000 0.828 750 L CB 0.179 42.227 42.059 -0.018 0.000 1.106 750 L HN 0.582 nan 8.230 nan 0.000 0.467 751 E N 1.426 121.576 120.200 -0.083 0.000 2.450 751 E HA 0.207 4.545 4.350 -0.020 0.000 0.272 751 E C 0.233 176.792 176.600 -0.069 0.000 0.967 751 E CA -0.902 55.452 56.400 -0.077 0.000 0.818 751 E CB 1.214 30.873 29.700 -0.067 0.000 1.401 751 E HN 0.266 nan 8.360 nan 0.000 0.450 752 L N 1.095 122.303 121.223 -0.025 0.000 2.079 752 L HA -0.068 4.260 4.340 -0.020 0.000 0.210 752 L C 2.571 179.447 176.870 0.009 0.000 1.081 752 L CA 2.065 56.925 54.840 0.033 0.000 0.752 752 L CB -0.638 41.467 42.059 0.077 0.000 0.896 752 L HN 0.765 nan 8.230 nan 0.000 0.433 753 R N -0.585 119.893 120.500 -0.036 0.000 2.120 753 R HA -0.164 4.164 4.340 -0.020 0.000 0.234 753 R C 1.824 178.042 176.300 -0.136 0.000 1.123 753 R CA 1.718 57.784 56.100 -0.057 0.000 0.975 753 R CB -0.251 30.012 30.300 -0.062 0.000 0.866 753 R HN 0.450 nan 8.270 nan 0.000 0.446 754 D N 0.340 120.599 120.400 -0.235 0.000 2.097 754 D HA -0.147 4.481 4.640 -0.020 0.000 0.197 754 D C 1.941 177.803 176.300 -0.731 0.000 0.984 754 D CA 1.206 54.895 54.000 -0.519 0.000 0.826 754 D CB -0.137 40.440 40.800 -0.372 0.000 0.973 754 D HN 0.293 nan 8.370 nan 0.000 0.460 755 L N 0.373 121.407 121.223 -0.316 0.000 2.046 755 L HA -0.114 4.214 4.340 -0.020 0.000 0.208 755 L C 2.591 179.360 176.870 -0.169 0.000 1.077 755 L CA 0.656 55.346 54.840 -0.250 0.000 0.747 755 L CB -0.430 41.372 42.059 -0.429 0.000 0.896 755 L HN 0.010 nan 8.230 nan 0.000 0.432 756 L N -1.202 120.035 121.223 0.023 0.000 2.141 756 L HA -0.220 4.108 4.340 -0.020 0.000 0.209 756 L C 2.740 179.638 176.870 0.045 0.000 1.094 756 L CA 0.850 55.789 54.840 0.165 0.000 0.763 756 L CB -0.748 41.387 42.059 0.127 0.000 0.908 756 L HN 0.360 nan 8.230 nan 0.000 0.437 757 H N 0.239 119.199 119.070 -0.184 0.000 2.326 757 H HA -0.140 4.403 4.556 -0.021 0.000 0.301 757 H C 2.294 177.569 175.328 -0.088 0.000 1.081 757 H CA 1.927 57.854 56.048 -0.201 0.000 1.334 757 H CB -0.103 29.439 29.762 -0.366 0.000 1.385 757 H HN 0.271 nan 8.280 nan 0.000 0.504 758 F N 0.617 120.666 119.950 0.165 0.000 2.095 758 F HA -0.219 4.297 4.527 -0.018 0.000 0.298 758 F C 3.019 178.888 175.800 0.114 0.000 1.104 758 F CA 1.003 59.064 58.000 0.102 0.000 1.232 758 F CB -0.263 38.747 39.000 0.016 0.000 0.987 758 F HN 0.096 nan 8.300 nan 0.000 0.475 759 S N -0.558 115.325 115.700 0.306 0.000 2.382 759 S HA -0.233 4.225 4.470 -0.020 0.000 0.228 759 S C 2.133 176.943 174.600 0.351 0.000 1.027 759 S CA 1.367 59.773 58.200 0.343 0.000 0.991 759 S CB -0.552 62.874 63.200 0.376 0.000 0.823 759 S HN 0.361 nan 8.310 nan 0.000 0.469 760 S N 1.105 116.924 115.700 0.198 0.000 2.382 760 S HA -0.142 4.316 4.470 -0.020 0.000 0.228 760 S C 1.981 176.636 174.600 0.092 0.000 1.027 760 S CA 1.100 59.360 58.200 0.100 0.000 0.991 760 S CB -0.267 62.892 63.200 -0.069 0.000 0.823 760 S HN 0.558 nan 8.310 nan 0.000 0.469 761 Q N 0.006 119.869 119.800 0.105 0.000 2.096 761 Q HA 0.009 4.337 4.340 -0.020 0.000 0.197 761 Q C 2.321 178.418 176.000 0.163 0.000 0.964 761 Q CA 1.388 57.265 55.803 0.124 0.000 0.838 761 Q CB -0.299 28.537 28.738 0.162 0.000 0.906 761 Q HN 0.458 nan 8.270 nan 0.000 0.444 762 V N 1.449 121.496 119.914 0.223 0.000 2.490 762 V HA -0.260 3.848 4.120 -0.020 0.000 0.250 762 V C 2.318 178.524 176.094 0.187 0.000 1.061 762 V CA 1.782 64.226 62.300 0.239 0.000 1.064 762 V CB -0.944 31.087 31.823 0.347 0.000 0.670 762 V HN 0.355 nan 8.190 nan 0.000 0.461 763 A N -0.744 122.193 122.820 0.194 0.000 1.898 763 A HA -0.274 4.034 4.320 -0.020 0.000 0.216 763 A C 2.192 179.772 177.584 -0.007 0.000 1.181 763 A CA 1.829 53.863 52.037 -0.006 0.000 0.620 763 A CB -0.462 18.568 19.000 0.050 0.000 0.819 763 A HN 0.589 nan 8.150 nan 0.000 0.442 764 Q N -0.743 119.093 119.800 0.060 0.000 2.084 764 Q HA -0.118 4.210 4.340 -0.020 0.000 0.202 764 Q C 2.186 178.167 176.000 -0.033 0.000 0.978 764 Q CA 1.287 57.132 55.803 0.070 0.000 0.844 764 Q CB -0.435 28.404 28.738 0.168 0.000 0.898 764 Q HN 0.697 nan 8.270 nan 0.000 0.426 765 G N 0.410 109.202 108.800 -0.013 0.000 2.402 765 G HA2 -0.222 3.726 3.960 -0.020 0.000 0.216 765 G HA3 -0.222 3.726 3.960 -0.020 0.000 0.216 765 G C 1.356 176.180 174.900 -0.127 0.000 1.162 765 G CA 0.616 45.673 45.100 -0.070 0.000 0.777 765 G HN 0.144 nan 8.290 nan 0.000 0.539 766 M N 1.164 120.606 119.600 -0.264 0.000 2.229 766 M HA 0.099 4.567 4.480 -0.020 0.000 0.264 766 M C 2.975 178.904 176.300 -0.618 0.000 1.063 766 M CA 1.104 56.030 55.300 -0.624 0.000 1.114 766 M CB -1.111 30.684 32.600 -1.342 0.000 1.387 766 M HN 0.321 nan 8.290 nan 0.000 0.420 767 A N -0.411 122.205 122.820 -0.339 0.000 1.933 767 A HA -0.192 4.116 4.320 -0.020 0.000 0.218 767 A C 2.100 179.643 177.584 -0.069 0.000 1.175 767 A CA 1.269 53.255 52.037 -0.085 0.000 0.628 767 A CB -1.000 18.018 19.000 0.031 0.000 0.814 767 A HN 0.444 nan 8.150 nan 0.000 0.444 768 F N 0.328 120.110 119.950 -0.280 0.000 2.206 768 F HA -0.040 4.474 4.527 -0.021 0.000 0.298 768 F C 1.835 177.534 175.800 -0.168 0.000 1.090 768 F CA 1.351 59.177 58.000 -0.289 0.000 1.323 768 F CB -0.140 38.478 39.000 -0.637 0.000 1.028 768 F HN 0.128 nan 8.300 nan 0.000 0.492 769 L N -0.083 121.090 121.223 -0.085 0.000 2.046 769 L HA -0.179 4.149 4.340 -0.020 0.000 0.208 769 L C 2.803 179.600 176.870 -0.122 0.000 1.077 769 L CA 1.193 55.975 54.840 -0.097 0.000 0.747 769 L CB -1.137 40.906 42.059 -0.027 0.000 0.896 769 L HN 0.226 nan 8.230 nan 0.000 0.432 770 A N 0.026 122.786 122.820 -0.101 0.000 1.972 770 A HA -0.201 4.107 4.320 -0.020 0.000 0.219 770 A C 2.483 180.042 177.584 -0.042 0.000 1.169 770 A CA 1.811 53.843 52.037 -0.009 0.000 0.635 770 A CB -0.627 18.429 19.000 0.095 0.000 0.810 770 A HN 0.534 nan 8.150 nan 0.000 0.446 771 S N -0.642 114.984 115.700 -0.123 0.000 2.447 771 S HA -0.047 4.411 4.470 -0.020 0.000 0.233 771 S C 1.188 175.687 174.600 -0.168 0.000 1.006 771 S CA 1.058 59.174 58.200 -0.140 0.000 0.957 771 S CB -0.093 62.996 63.200 -0.184 0.000 0.773 771 S HN 0.383 nan 8.310 nan 0.000 0.507 772 K N 1.738 122.008 120.400 -0.216 0.000 2.500 772 K HA 0.255 4.563 4.320 -0.020 0.000 0.206 772 K C -0.160 176.428 176.600 -0.019 0.000 1.034 772 K CA -0.197 56.010 56.287 -0.134 0.000 1.179 772 K CB -0.552 31.834 32.500 -0.190 0.000 0.884 772 K HN 0.335 nan 8.250 nan 0.000 0.493 773 N N 0.202 118.895 118.700 -0.010 0.000 2.708 773 N HA -0.202 4.526 4.740 -0.020 0.000 0.249 773 N C -0.283 175.263 175.510 0.060 0.000 1.097 773 N CA 0.729 53.799 53.050 0.033 0.000 0.710 773 N CB -2.106 36.400 38.487 0.032 0.000 1.032 773 N HN 0.381 nan 8.380 nan 0.000 0.551 774 C N 0.578 119.905 119.300 0.045 0.000 2.382 774 C HA 0.752 5.200 4.460 -0.020 0.000 0.327 774 C C 0.374 175.414 174.990 0.085 0.000 1.250 774 C CA -0.852 58.199 59.018 0.056 0.000 1.707 774 C CB 0.269 28.024 27.740 0.025 0.000 2.272 774 C HN 0.300 nan 8.230 nan 0.000 0.506 775 I N 5.810 126.443 120.570 0.105 0.000 2.441 775 I HA 0.297 4.455 4.170 -0.020 0.000 0.295 775 I C 0.982 177.173 176.117 0.123 0.000 0.994 775 I CA -0.512 60.878 61.300 0.151 0.000 1.144 775 I CB 1.540 39.653 38.000 0.188 0.000 1.314 775 I HN 0.802 nan 8.210 nan 0.000 0.445 776 H N 6.113 125.240 119.070 0.094 0.000 2.370 776 H HA 0.146 4.690 4.556 -0.020 0.000 0.304 776 H C 0.818 176.192 175.328 0.076 0.000 1.055 776 H CA 1.401 57.495 56.048 0.076 0.000 1.373 776 H CB 0.550 30.370 29.762 0.097 0.000 1.423 776 H HN 0.570 nan 8.280 nan 0.000 0.533 777 R N -0.211 120.499 120.500 0.351 0.000 3.954 777 R HA -0.195 4.133 4.340 -0.020 0.000 0.422 777 R C -0.711 175.774 176.300 0.309 0.000 1.091 777 R CA 1.145 57.410 56.100 0.275 0.000 1.168 777 R CB -1.884 28.416 30.300 0.001 0.000 1.752 777 R HN 0.373 nan 8.270 nan 0.000 0.547 778 D N 0.008 120.629 120.400 0.367 0.000 3.250 778 D HA 0.152 4.781 4.640 -0.020 0.000 0.252 778 D C -1.011 175.250 176.300 -0.065 0.000 1.342 778 D CA -0.207 53.922 54.000 0.216 0.000 0.807 778 D CB 0.796 41.755 40.800 0.265 0.000 1.449 778 D HN -0.006 nan 8.370 nan 0.000 0.610 779 V N 1.370 121.227 119.914 -0.094 0.000 2.455 779 V HA 0.869 4.977 4.120 -0.020 0.000 0.273 779 V C 0.684 176.803 176.094 0.042 0.000 1.045 779 V CA 0.184 62.391 62.300 -0.155 0.000 0.976 779 V CB 0.562 32.434 31.823 0.083 0.000 0.993 779 V HN 0.594 nan 8.190 nan 0.000 0.475 780 A N 3.987 126.796 122.820 -0.017 0.000 2.601 780 A HA 0.801 5.109 4.320 -0.020 0.000 0.291 780 A C 0.639 178.265 177.584 0.071 0.000 1.075 780 A CA 0.042 52.085 52.037 0.010 0.000 0.671 780 A CB 0.955 19.678 19.000 -0.463 0.000 1.277 780 A HN 1.038 nan 8.150 nan 0.000 0.417 781 A N 0.391 123.298 122.820 0.145 0.000 1.969 781 A HA -0.091 4.217 4.320 -0.020 0.000 0.218 781 A C 1.949 179.579 177.584 0.076 0.000 1.169 781 A CA 1.858 53.963 52.037 0.113 0.000 0.635 781 A CB -0.612 18.476 19.000 0.146 0.000 0.810 781 A HN 1.039 nan 8.150 nan 0.000 0.445 782 R N -0.530 119.997 120.500 0.045 0.000 2.120 782 R HA -0.070 4.258 4.340 -0.020 0.000 0.234 782 R C 1.026 177.428 176.300 0.170 0.000 1.123 782 R CA 1.679 57.804 56.100 0.042 0.000 0.975 782 R CB -0.515 29.756 30.300 -0.048 0.000 0.866 782 R HN 0.353 nan 8.270 nan 0.000 0.446 783 N N 0.639 119.435 118.700 0.161 0.000 2.422 783 N HA 0.060 4.788 4.740 -0.020 0.000 0.181 783 N C -0.384 175.209 175.510 0.139 0.000 1.080 783 N CA 0.315 53.508 53.050 0.238 0.000 0.893 783 N CB 0.603 39.195 38.487 0.175 0.000 0.973 783 N HN -0.002 nan 8.380 nan 0.000 0.456 784 V N 2.907 122.879 119.914 0.097 0.000 2.432 784 V HA 0.174 4.282 4.120 -0.020 0.000 0.271 784 V C 0.140 176.237 176.094 0.004 0.000 1.046 784 V CA -0.364 61.961 62.300 0.041 0.000 0.945 784 V CB 1.488 33.328 31.823 0.030 0.000 0.992 784 V HN 0.056 nan 8.190 nan 0.000 0.471 785 L N 6.234 127.436 121.223 -0.035 0.000 2.295 785 L HA 0.541 4.869 4.340 -0.020 0.000 0.285 785 L C -0.196 176.593 176.870 -0.135 0.000 1.035 785 L CA -0.255 54.541 54.840 -0.073 0.000 0.806 785 L CB 1.684 43.685 42.059 -0.098 0.000 1.214 785 L HN 0.504 nan 8.230 nan 0.000 0.426 786 L N 2.589 123.689 121.223 -0.205 0.000 2.272 786 L HA 0.401 4.729 4.340 -0.020 0.000 0.289 786 L C 0.577 177.362 176.870 -0.142 0.000 1.032 786 L CA 0.049 54.721 54.840 -0.280 0.000 0.810 786 L CB 1.924 43.592 42.059 -0.653 0.000 1.205 786 L HN 0.642 nan 8.230 nan 0.000 0.422 787 T N 1.939 116.444 114.554 -0.082 0.000 2.864 787 T HA 0.305 4.643 4.350 -0.020 0.000 0.276 787 T C 0.210 174.964 174.700 0.090 0.000 1.006 787 T CA -0.738 61.337 62.100 -0.041 0.000 0.970 787 T CB 0.806 69.632 68.868 -0.070 0.000 1.420 787 T HN 0.543 nan 8.240 nan 0.000 0.601 788 N N 0.740 119.473 118.700 0.055 0.000 2.356 788 N HA 0.136 4.864 4.740 -0.020 0.000 0.252 788 N C 0.991 176.593 175.510 0.153 0.000 1.241 788 N CA 1.327 54.456 53.050 0.132 0.000 0.861 788 N CB 0.408 38.928 38.487 0.054 0.000 1.075 788 N HN 0.997 nan 8.380 nan 0.000 0.461 789 G N 1.947 110.888 108.800 0.235 0.000 2.179 789 G HA2 -0.320 3.628 3.960 -0.020 0.000 0.257 789 G HA3 -0.320 3.628 3.960 -0.020 0.000 0.257 789 G C 0.010 175.036 174.900 0.210 0.000 1.010 789 G CA 0.444 45.661 45.100 0.195 0.000 0.736 789 G HN 1.017 nan 8.290 nan 0.000 0.513 790 H N -3.167 115.877 119.070 -0.043 0.000 2.765 790 H HA -0.141 4.403 4.556 -0.020 0.000 0.332 790 H C 0.043 175.388 175.328 0.028 0.000 1.180 790 H CA 0.793 56.796 56.048 -0.074 0.000 1.142 790 H CB -1.708 28.004 29.762 -0.083 0.000 1.576 790 H HN 0.501 nan 8.280 nan 0.000 0.420 791 V N 1.029 120.998 119.914 0.092 0.000 2.334 791 V HA 0.481 4.589 4.120 -0.020 0.000 0.281 791 V C 0.649 176.783 176.094 0.066 0.000 1.016 791 V CA -0.162 62.204 62.300 0.110 0.000 0.832 791 V CB 1.615 33.477 31.823 0.066 0.000 0.999 791 V HN 0.614 nan 8.190 nan 0.000 0.439 792 A N 5.847 128.748 122.820 0.135 0.000 2.404 792 A HA 0.565 4.873 4.320 -0.020 0.000 0.273 792 A C 0.136 177.753 177.584 0.055 0.000 1.144 792 A CA -0.205 51.872 52.037 0.066 0.000 0.806 792 A CB 0.091 19.183 19.000 0.154 0.000 1.080 792 A HN 0.806 nan 8.150 nan 0.000 0.509 793 K N 2.294 122.697 120.400 0.006 0.000 2.358 793 K HA 0.440 4.748 4.320 -0.020 0.000 0.260 793 K C -1.039 175.569 176.600 0.013 0.000 0.956 793 K CA -0.611 55.681 56.287 0.009 0.000 0.834 793 K CB 2.135 34.618 32.500 -0.029 0.000 1.102 793 K HN 0.628 nan 8.250 nan 0.000 0.431 794 I N 1.983 122.581 120.570 0.048 0.000 2.472 794 I HA 0.458 4.616 4.170 -0.020 0.000 0.290 794 I C 0.285 176.448 176.117 0.078 0.000 1.016 794 I CA 0.646 61.992 61.300 0.077 0.000 1.348 794 I CB 1.070 39.134 38.000 0.106 0.000 1.417 794 I HN 0.776 nan 8.210 nan 0.000 0.521 795 G N 4.345 113.212 108.800 0.112 0.000 2.772 795 G HA2 0.413 4.361 3.960 -0.020 0.000 0.284 795 G HA3 0.413 4.361 3.960 -0.020 0.000 0.284 795 G C -1.938 173.056 174.900 0.158 0.000 1.217 795 G CA -0.382 44.753 45.100 0.059 0.000 0.831 795 G HN 0.487 nan 8.290 nan 0.000 0.523 796 D N -1.218 119.171 120.400 -0.018 0.000 2.365 796 D HA 0.370 4.998 4.640 -0.020 0.000 0.235 796 D C 0.342 176.637 176.300 -0.008 0.000 1.368 796 D CA -0.685 53.352 54.000 0.061 0.000 1.001 796 D CB 0.761 41.559 40.800 -0.003 0.000 1.364 796 D HN 0.061 nan 8.370 nan 0.000 0.577 797 F N 2.550 122.511 119.950 0.019 0.000 2.087 797 F HA -0.032 4.486 4.527 -0.016 0.000 0.299 797 F C 2.296 178.077 175.800 -0.031 0.000 1.100 797 F CA 2.185 60.180 58.000 -0.009 0.000 1.226 797 F CB -0.301 38.694 39.000 -0.007 0.000 0.983 797 F HN 0.652 nan 8.300 nan 0.000 0.479 798 G N 0.287 109.178 108.800 0.152 0.000 2.543 798 G HA2 -0.361 3.587 3.960 -0.020 0.000 0.286 798 G HA3 -0.361 3.587 3.960 -0.020 0.000 0.286 798 G C 0.874 175.778 174.900 0.006 0.000 1.153 798 G CA 0.278 45.399 45.100 0.035 0.000 0.968 798 G HN 0.266 nan 8.290 nan 0.000 0.544 799 L N 1.588 122.815 121.223 0.007 0.000 2.275 799 L HA 0.255 4.583 4.340 -0.020 0.000 0.215 799 L C 2.703 179.572 176.870 -0.001 0.000 1.119 799 L CA 1.249 56.093 54.840 0.006 0.000 0.790 799 L CB -0.362 41.718 42.059 0.035 0.000 0.919 799 L HN 0.732 nan 8.230 nan 0.000 0.443 800 A N 0.460 123.308 122.820 0.048 0.000 3.117 800 A HA 0.123 4.431 4.320 -0.020 0.000 0.255 800 A C 0.768 178.373 177.584 0.035 0.000 1.583 800 A CA -0.236 51.840 52.037 0.065 0.000 1.234 800 A CB -0.573 18.520 19.000 0.155 0.000 1.076 800 A HN 0.182 nan 8.150 nan 0.000 0.653 801 R N 0.256 120.722 120.500 -0.057 0.000 2.707 801 R HA 0.367 4.695 4.340 -0.020 0.000 0.270 801 R C 0.039 176.227 176.300 -0.188 0.000 1.083 801 R CA 0.743 56.765 56.100 -0.130 0.000 1.182 801 R CB 0.406 30.613 30.300 -0.154 0.000 1.084 801 R HN 0.497 nan 8.270 nan 0.000 0.528 802 D N 0.778 121.046 120.400 -0.220 0.000 2.256 802 D HA 0.376 5.004 4.640 -0.020 0.000 0.250 802 D C 1.219 177.450 176.300 -0.115 0.000 1.093 802 D CA 0.259 54.149 54.000 -0.184 0.000 0.882 802 D CB 0.828 41.507 40.800 -0.201 0.000 1.185 802 D HN 0.569 nan 8.370 nan 0.000 0.437 803 I N 0.466 120.975 120.570 -0.103 0.000 2.493 803 I HA -0.041 4.117 4.170 -0.020 0.000 0.254 803 I C 2.254 178.341 176.117 -0.051 0.000 1.160 803 I CA 1.599 62.851 61.300 -0.081 0.000 1.445 803 I CB -0.813 37.140 38.000 -0.079 0.000 1.086 803 I HN 0.757 nan 8.210 nan 0.000 0.433 804 M N 0.241 119.811 119.600 -0.051 0.000 2.476 804 M HA -0.073 4.395 4.480 -0.020 0.000 0.262 804 M C 1.094 177.386 176.300 -0.012 0.000 1.079 804 M CA 1.234 56.517 55.300 -0.029 0.000 1.104 804 M CB -0.565 32.015 32.600 -0.033 0.000 1.409 804 M HN 0.586 nan 8.290 nan 0.000 0.467 805 N N 0.618 119.309 118.700 -0.015 0.000 2.268 805 N HA -0.037 4.691 4.740 -0.020 0.000 0.204 805 N C 0.623 176.194 175.510 0.101 0.000 1.124 805 N CA 0.256 53.320 53.050 0.023 0.000 0.838 805 N CB -0.042 38.448 38.487 0.005 0.000 0.994 805 N HN 0.330 nan 8.380 nan 0.000 0.489 806 D N 0.276 120.715 120.400 0.065 0.000 2.219 806 D HA 0.002 4.630 4.640 -0.020 0.000 0.205 806 D C 1.440 177.804 176.300 0.107 0.000 0.970 806 D CA 0.847 54.901 54.000 0.089 0.000 0.851 806 D CB 0.351 41.158 40.800 0.012 0.000 0.943 806 D HN -0.028 nan 8.370 nan 0.000 0.488 807 S N -0.044 115.696 115.700 0.067 0.000 2.368 807 S HA -0.163 4.295 4.470 -0.020 0.000 0.225 807 S C 1.686 176.318 174.600 0.054 0.000 1.030 807 S CA 1.260 59.491 58.200 0.051 0.000 0.999 807 S CB -0.508 62.715 63.200 0.039 0.000 0.844 807 S HN 0.430 nan 8.310 nan 0.000 0.459 808 N N -0.176 118.547 118.700 0.039 0.000 2.309 808 N HA -0.043 4.685 4.740 -0.020 0.000 0.182 808 N C -0.352 175.094 175.510 -0.108 0.000 1.018 808 N CA 0.665 53.708 53.050 -0.012 0.000 0.876 808 N CB -0.122 38.288 38.487 -0.129 0.000 0.972 808 N HN 0.402 nan 8.380 nan 0.000 0.434 809 Y N 0.952 121.269 120.300 0.030 0.000 2.600 809 Y HA 0.213 4.751 4.550 -0.020 0.000 0.351 809 Y C 0.019 175.936 175.900 0.027 0.000 1.042 809 Y CA -0.837 57.279 58.100 0.028 0.000 1.333 809 Y CB 0.061 38.521 38.460 -0.001 0.000 1.172 809 Y HN -0.064 nan 8.280 nan 0.000 0.517 810 I N 2.888 123.540 120.570 0.137 0.000 2.720 810 I HA 0.047 4.205 4.170 -0.020 0.000 0.287 810 I C 0.436 176.620 176.117 0.111 0.000 1.090 810 I CA -0.042 61.315 61.300 0.094 0.000 1.384 810 I CB 0.596 38.629 38.000 0.056 0.000 1.420 810 I HN 0.256 nan 8.210 nan 0.000 0.575 817 L N 2.411 123.779 121.223 0.241 0.000 2.371 817 L HA 0.592 4.920 4.340 -0.020 0.000 0.262 817 L C -2.224 174.819 176.870 0.288 0.000 1.006 817 L CA -2.193 52.826 54.840 0.298 0.000 0.818 817 L CB 2.824 45.007 42.059 0.205 0.000 1.354 817 L HN 0.400 nan 8.230 nan 0.000 0.415 818 P HA 0.084 nan 4.420 nan 0.000 0.247 818 P C 0.757 178.188 177.300 0.218 0.000 1.756 818 P CA -0.162 62.930 63.100 -0.013 0.000 1.117 818 P CB 0.751 32.325 31.700 -0.210 0.000 1.869 819 V N 3.806 123.820 119.914 0.166 0.000 2.332 819 V HA -0.249 3.859 4.120 -0.020 0.000 0.248 819 V C 2.376 178.586 176.094 0.192 0.000 1.055 819 V CA 1.876 64.266 62.300 0.150 0.000 1.038 819 V CB -0.902 30.951 31.823 0.050 0.000 0.651 819 V HN 0.430 nan 8.190 nan 0.000 0.450 820 K N -1.347 119.159 120.400 0.176 0.000 2.283 820 K HA -0.138 4.170 4.320 -0.020 0.000 0.202 820 K C 1.837 178.516 176.600 0.131 0.000 1.048 820 K CA 1.193 57.531 56.287 0.086 0.000 0.948 820 K CB -0.109 32.274 32.500 -0.196 0.000 0.742 820 K HN 0.579 nan 8.250 nan 0.000 0.458 821 W N 0.473 121.899 121.300 0.210 0.000 3.114 821 W HA 0.207 4.841 4.660 -0.044 0.000 0.279 821 W C 0.529 177.268 176.519 0.366 0.000 1.277 821 W CA -0.338 57.179 57.345 0.285 0.000 1.630 821 W CB 0.204 29.776 29.460 0.188 0.000 1.087 821 W HN 0.007 nan 8.180 nan 0.000 0.637 822 M N 0.247 120.103 119.600 0.426 0.000 2.255 822 M HA 0.363 4.831 4.480 -0.020 0.000 0.336 822 M C 0.627 176.825 176.300 -0.170 0.000 1.135 822 M CA -0.150 55.270 55.300 0.201 0.000 1.145 822 M CB 1.060 33.728 32.600 0.114 0.000 1.473 822 M HN -0.277 nan 8.290 nan 0.000 0.462 823 A N 2.881 125.400 122.820 -0.502 0.000 2.296 823 A HA 0.428 4.736 4.320 -0.020 0.000 0.264 823 A C -1.981 175.130 177.584 -0.789 0.000 1.097 823 A CA -1.374 49.905 52.037 -1.263 0.000 0.811 823 A CB -0.400 18.154 19.000 -0.742 0.000 1.072 823 A HN 0.612 nan 8.150 nan 0.000 0.495 824 P HA -0.189 nan 4.420 nan 0.000 0.215 824 P C 1.338 178.547 177.300 -0.151 0.000 1.157 824 P CA 1.657 64.567 63.100 -0.316 0.000 0.868 824 P CB 0.015 31.629 31.700 -0.143 0.000 0.788 825 E N -0.094 119.997 120.200 -0.181 0.000 2.153 825 E HA -0.131 4.207 4.350 -0.020 0.000 0.194 825 E C 1.596 178.051 176.600 -0.241 0.000 0.988 825 E CA 1.560 57.884 56.400 -0.126 0.000 0.811 825 E CB -1.264 28.368 29.700 -0.114 0.000 0.746 825 E HN 0.160 nan 8.360 nan 0.000 0.466 826 S N 0.725 116.195 115.700 -0.383 0.000 2.428 826 S HA 0.077 4.535 4.470 -0.020 0.000 0.230 826 S C 2.073 176.429 174.600 -0.407 0.000 1.014 826 S CA 0.719 58.554 58.200 -0.608 0.000 0.957 826 S CB -0.129 62.693 63.200 -0.630 0.000 0.784 826 S HN 0.248 nan 8.310 nan 0.000 0.499 827 I N -0.093 120.251 120.570 -0.378 0.000 2.339 827 I HA -0.062 4.096 4.170 -0.020 0.000 0.245 827 I C 1.630 177.462 176.117 -0.476 0.000 1.096 827 I CA 1.208 62.236 61.300 -0.453 0.000 1.408 827 I CB -0.157 37.434 38.000 -0.681 0.000 1.092 827 I HN 0.214 nan 8.210 nan 0.000 0.423 828 F N 0.569 120.436 119.950 -0.138 0.000 2.188 828 F HA -0.042 4.475 4.527 -0.016 0.000 0.289 828 F C 2.050 177.785 175.800 -0.107 0.000 1.082 828 F CA 0.804 58.728 58.000 -0.127 0.000 1.282 828 F CB -0.535 38.395 39.000 -0.118 0.000 1.060 828 F HN -0.022 nan 8.300 nan 0.000 0.493 829 D N -0.913 119.532 120.400 0.075 0.000 2.349 829 D HA 0.026 4.654 4.640 -0.020 0.000 0.215 829 D C 0.683 176.965 176.300 -0.030 0.000 1.016 829 D CA 0.680 54.689 54.000 0.016 0.000 0.870 829 D CB -0.195 40.608 40.800 0.005 0.000 0.917 829 D HN 0.269 nan 8.370 nan 0.000 0.524 830 C N 0.644 119.883 119.300 -0.101 0.000 4.356 830 C HA -0.142 4.306 4.460 -0.020 0.000 0.296 830 C C 0.602 175.490 174.990 -0.171 0.000 1.424 830 C CA -0.527 58.420 59.018 -0.120 0.000 2.000 830 C CB -3.098 24.671 27.740 0.047 0.000 1.262 830 C HN 0.071 nan 8.230 nan 0.000 0.789 831 V N 0.367 120.117 119.914 -0.274 0.000 2.407 831 V HA 0.472 4.580 4.120 -0.020 0.000 0.278 831 V C -0.108 175.785 176.094 -0.335 0.000 1.037 831 V CA 0.070 62.281 62.300 -0.148 0.000 0.900 831 V CB 0.956 32.747 31.823 -0.054 0.000 0.983 831 V HN 0.379 nan 8.190 nan 0.000 0.459 832 Y N 3.052 123.382 120.300 0.051 0.000 2.326 832 Y HA 0.614 5.150 4.550 -0.023 0.000 0.331 832 Y C 0.649 176.635 175.900 0.143 0.000 0.962 832 Y CA -0.607 57.531 58.100 0.063 0.000 1.167 832 Y CB 2.054 40.511 38.460 -0.006 0.000 1.148 832 Y HN 0.771 nan 8.280 nan 0.000 0.463 833 T N -2.563 112.149 114.554 0.262 0.000 2.858 833 T HA 0.385 4.723 4.350 -0.020 0.000 0.285 833 T C 0.650 175.504 174.700 0.257 0.000 1.052 833 T CA -0.781 61.468 62.100 0.249 0.000 1.009 833 T CB 1.021 69.993 68.868 0.175 0.000 1.241 833 T HN 0.180 nan 8.240 nan 0.000 0.542 834 V N 1.103 121.160 119.914 0.238 0.000 2.626 834 V HA -0.134 3.974 4.120 -0.020 0.000 0.252 834 V C 2.679 178.935 176.094 0.271 0.000 1.067 834 V CA 1.783 64.253 62.300 0.283 0.000 1.081 834 V CB -1.153 30.818 31.823 0.247 0.000 0.686 834 V HN 0.800 nan 8.190 nan 0.000 0.468 835 Q N 0.601 120.511 119.800 0.183 0.000 2.172 835 Q HA -0.110 4.218 4.340 -0.020 0.000 0.200 835 Q C 2.447 178.565 176.000 0.196 0.000 0.964 835 Q CA 1.591 57.475 55.803 0.136 0.000 0.855 835 Q CB -0.445 28.354 28.738 0.101 0.000 0.918 835 Q HN 0.794 nan 8.270 nan 0.000 0.444 836 S N 0.304 116.131 115.700 0.212 0.000 2.402 836 S HA -0.141 4.317 4.470 -0.020 0.000 0.229 836 S C 1.185 175.999 174.600 0.356 0.000 1.021 836 S CA 1.177 59.515 58.200 0.229 0.000 0.974 836 S CB -0.157 63.122 63.200 0.133 0.000 0.800 836 S HN 0.183 nan 8.310 nan 0.000 0.484 837 D N 1.503 122.138 120.400 0.391 0.000 2.219 837 D HA 0.018 4.646 4.640 -0.020 0.000 0.205 837 D C 1.989 178.625 176.300 0.561 0.000 0.970 837 D CA 0.711 55.011 54.000 0.499 0.000 0.851 837 D CB -0.353 40.778 40.800 0.551 0.000 0.943 837 D HN 0.358 nan 8.370 nan 0.000 0.488 838 V N 0.608 120.707 119.914 0.309 0.000 2.427 838 V HA -0.176 3.932 4.120 -0.020 0.000 0.248 838 V C 2.155 178.422 176.094 0.288 0.000 1.051 838 V CA 1.048 63.361 62.300 0.022 0.000 1.048 838 V CB -0.512 31.142 31.823 -0.282 0.000 0.666 838 V HN 0.401 nan 8.190 nan 0.000 0.456 839 W N 1.446 122.869 121.300 0.206 0.000 2.338 839 W HA -0.216 4.427 4.660 -0.027 0.000 0.304 839 W C 2.441 179.203 176.519 0.405 0.000 1.212 839 W CA 2.203 59.737 57.345 0.316 0.000 1.264 839 W CB -0.481 29.142 29.460 0.272 0.000 1.142 839 W HN 0.353 nan 8.180 nan 0.000 0.512 840 S N -0.209 115.912 115.700 0.701 0.000 2.383 840 S HA -0.258 4.200 4.470 -0.020 0.000 0.227 840 S C 1.485 176.404 174.600 0.531 0.000 1.026 840 S CA 1.533 60.113 58.200 0.633 0.000 0.981 840 S CB -1.110 62.431 63.200 0.569 0.000 0.818 840 S HN 0.413 nan 8.310 nan 0.000 0.472 841 Y N 2.631 123.162 120.300 0.385 0.000 2.274 841 Y HA -0.039 4.500 4.550 -0.018 0.000 0.290 841 Y C 2.295 178.326 175.900 0.219 0.000 1.145 841 Y CA 0.991 59.289 58.100 0.330 0.000 1.203 841 Y CB -0.851 37.850 38.460 0.402 0.000 0.984 841 Y HN 0.223 nan 8.280 nan 0.000 0.533 842 G N 0.610 109.485 108.800 0.125 0.000 2.418 842 G HA2 -0.224 3.724 3.960 -0.020 0.000 0.217 842 G HA3 -0.224 3.724 3.960 -0.020 0.000 0.217 842 G C 1.519 176.499 174.900 0.133 0.000 1.158 842 G CA 1.165 46.156 45.100 -0.181 0.000 0.771 842 G HN 0.389 nan 8.290 nan 0.000 0.545 843 I N 0.511 121.314 120.570 0.387 0.000 2.439 843 I HA -0.020 4.138 4.170 -0.020 0.000 0.251 843 I C 2.536 178.844 176.117 0.318 0.000 1.139 843 I CA 0.541 62.034 61.300 0.323 0.000 1.438 843 I CB -0.926 37.103 38.000 0.049 0.000 1.085 843 I HN 0.147 nan 8.210 nan 0.000 0.427 844 L N 0.926 122.318 121.223 0.282 0.000 2.083 844 L HA -0.123 4.205 4.340 -0.020 0.000 0.209 844 L C 2.309 179.250 176.870 0.118 0.000 1.083 844 L CA 1.690 56.667 54.840 0.229 0.000 0.752 844 L CB -0.660 41.487 42.059 0.147 0.000 0.899 844 L HN 0.100 nan 8.230 nan 0.000 0.433 845 L N -2.243 118.978 121.223 -0.003 0.000 2.056 845 L HA -0.229 4.099 4.340 -0.020 0.000 0.207 845 L C 2.373 179.448 176.870 0.342 0.000 1.078 845 L CA 1.607 56.526 54.840 0.132 0.000 0.749 845 L CB -0.713 41.347 42.059 0.002 0.000 0.901 845 L HN 0.458 nan 8.230 nan 0.000 0.433 846 W N 1.261 122.659 121.300 0.163 0.000 2.374 846 W HA -0.186 4.461 4.660 -0.022 0.000 0.288 846 W C 2.414 179.032 176.519 0.166 0.000 1.218 846 W CA 1.534 58.998 57.345 0.198 0.000 1.245 846 W CB 0.100 29.683 29.460 0.205 0.000 1.126 846 W HN 0.109 nan 8.180 nan 0.000 0.545 847 E N -0.029 120.413 120.200 0.403 0.000 2.051 847 E HA -0.247 4.091 4.350 -0.020 0.000 0.192 847 E C 2.107 178.758 176.600 0.084 0.000 0.991 847 E CA 1.811 58.372 56.400 0.268 0.000 0.799 847 E CB -0.466 29.439 29.700 0.342 0.000 0.748 847 E HN 0.345 nan 8.360 nan 0.000 0.449 848 I N 0.087 120.696 120.570 0.066 0.000 2.142 848 I HA -0.241 3.917 4.170 -0.020 0.000 0.240 848 I C 1.653 177.657 176.117 -0.188 0.000 1.078 848 I CA 1.180 62.424 61.300 -0.094 0.000 1.343 848 I CB -0.135 37.740 38.000 -0.208 0.000 1.046 848 I HN 0.036 nan 8.210 nan 0.000 0.405 849 F N 0.488 120.445 119.950 0.012 0.000 2.804 849 F HA -0.017 4.497 4.527 -0.022 0.000 0.303 849 F C 2.201 177.996 175.800 -0.008 0.000 1.154 849 F CA 0.367 58.386 58.000 0.032 0.000 1.401 849 F CB -0.313 38.702 39.000 0.024 0.000 1.106 849 F HN 0.082 nan 8.300 nan 0.000 0.568 850 S N -0.941 114.716 115.700 -0.071 0.000 2.539 850 S HA 0.198 4.656 4.470 -0.020 0.000 0.221 850 S C 0.694 175.311 174.600 0.029 0.000 0.987 850 S CA -0.198 57.891 58.200 -0.185 0.000 0.929 850 S CB -0.464 62.244 63.200 -0.820 0.000 0.832 850 S HN 0.283 nan 8.310 nan 0.000 0.492 851 L N 1.016 122.259 121.223 0.034 0.000 3.597 851 L HA -0.192 4.136 4.340 -0.020 0.000 0.440 851 L C 0.952 177.824 176.870 0.004 0.000 1.277 851 L CA 0.265 55.098 54.840 -0.012 0.000 0.852 851 L CB -2.247 39.789 42.059 -0.038 0.000 1.708 851 L HN 0.749 nan 8.230 nan 0.000 0.885 852 G N -0.266 108.544 108.800 0.017 0.000 2.204 852 G HA2 -0.255 3.693 3.960 -0.020 0.000 0.244 852 G HA3 -0.255 3.693 3.960 -0.020 0.000 0.244 852 G C 0.038 174.998 174.900 0.100 0.000 1.062 852 G CA 0.179 45.321 45.100 0.071 0.000 0.798 852 G HN 0.347 nan 8.290 nan 0.000 0.496 853 L N -0.417 120.857 121.223 0.085 0.000 2.439 853 L HA 0.363 4.691 4.340 -0.020 0.000 0.261 853 L C 0.750 177.840 176.870 0.367 0.000 1.153 853 L CA -0.975 53.971 54.840 0.176 0.000 0.808 853 L CB 0.518 42.636 42.059 0.098 0.000 1.126 853 L HN 0.150 nan 8.230 nan 0.000 0.460 854 N N 1.904 120.793 118.700 0.314 0.000 2.497 854 N HA 0.203 4.931 4.740 -0.020 0.000 0.271 854 N C -2.472 173.143 175.510 0.175 0.000 1.142 854 N CA -0.981 52.223 53.050 0.258 0.000 0.965 854 N CB 0.317 38.906 38.487 0.169 0.000 1.077 854 N HN 0.272 nan 8.380 nan 0.000 0.462 855 P HA -0.033 nan 4.420 nan 0.000 0.266 855 P C -0.689 176.386 177.300 -0.375 0.000 1.195 855 P CA 0.287 63.005 63.100 -0.636 0.000 0.768 855 P CB 0.048 31.265 31.700 -0.804 0.000 0.838 856 Y N 0.114 120.069 120.300 -0.575 0.000 3.001 856 Y HA -0.179 4.355 4.550 -0.028 0.000 0.199 856 Y C -1.548 174.289 175.900 -0.105 0.000 1.320 856 Y CA -0.489 57.466 58.100 -0.241 0.000 0.974 856 Y CB -2.305 36.134 38.460 -0.035 0.000 1.291 856 Y HN 0.382 nan 8.280 nan 0.000 0.465 857 P HA 0.205 nan 4.420 nan 0.000 0.267 857 P C 1.228 178.578 177.300 0.084 0.000 1.209 857 P CA 1.635 64.792 63.100 0.095 0.000 0.763 857 P CB 1.440 33.243 31.700 0.172 0.000 0.816 858 G N 3.429 112.264 108.800 0.058 0.000 2.299 858 G HA2 -0.239 3.709 3.960 -0.020 0.000 0.237 858 G HA3 -0.239 3.709 3.960 -0.020 0.000 0.237 858 G C 0.208 175.121 174.900 0.022 0.000 1.027 858 G CA -0.225 44.899 45.100 0.040 0.000 0.619 858 G HN 0.517 nan 8.290 nan 0.000 0.513 859 I N 1.581 122.173 120.570 0.036 0.000 2.529 859 I HA 0.453 4.611 4.170 -0.020 0.000 0.284 859 I C 0.504 176.579 176.117 -0.071 0.000 1.082 859 I CA -0.665 60.643 61.300 0.014 0.000 1.406 859 I CB 1.190 39.248 38.000 0.096 0.000 1.405 859 I HN 0.156 nan 8.210 nan 0.000 0.548 860 L N 7.209 128.376 121.223 -0.095 0.000 2.343 860 L HA 0.359 4.687 4.340 -0.020 0.000 0.275 860 L C -0.262 176.442 176.870 -0.276 0.000 1.056 860 L CA -0.340 54.407 54.840 -0.155 0.000 0.804 860 L CB 1.723 43.728 42.059 -0.090 0.000 1.203 860 L HN 0.252 nan 8.230 nan 0.000 0.440 861 V N 5.639 125.324 119.914 -0.382 0.000 2.397 861 V HA 0.346 4.454 4.120 -0.020 0.000 0.262 861 V C -0.250 175.672 176.094 -0.286 0.000 1.047 861 V CA -0.182 61.783 62.300 -0.560 0.000 1.003 861 V CB -0.504 30.998 31.823 -0.536 0.000 1.037 861 V HN 0.995 nan 8.190 nan 0.000 0.480 862 N N 2.374 120.923 118.700 -0.253 0.000 3.308 862 N HA 0.214 4.942 4.740 -0.020 0.000 0.276 862 N C 0.628 176.192 175.510 0.089 0.000 1.533 862 N CA -0.290 52.747 53.050 -0.021 0.000 0.878 862 N CB 0.793 39.280 38.487 0.001 0.000 1.566 862 N HN 0.032 nan 8.380 nan 0.000 0.546 863 S N -0.452 115.391 115.700 0.239 0.000 2.389 863 S HA -0.251 4.207 4.470 -0.020 0.000 0.231 863 S C 2.065 176.781 174.600 0.193 0.000 1.052 863 S CA 2.953 61.329 58.200 0.293 0.000 1.053 863 S CB -0.950 62.343 63.200 0.156 0.000 0.886 863 S HN 0.879 nan 8.310 nan 0.000 0.456 864 K N 0.808 121.254 120.400 0.078 0.000 2.097 864 K HA -0.014 4.294 4.320 -0.020 0.000 0.206 864 K C 1.720 178.299 176.600 -0.035 0.000 1.049 864 K CA 1.659 57.953 56.287 0.012 0.000 0.933 864 K CB -1.360 31.128 32.500 -0.019 0.000 0.717 864 K HN 0.466 nan 8.250 nan 0.000 0.442 865 F N 0.378 120.185 119.950 -0.238 0.000 2.134 865 F HA -0.105 4.436 4.527 0.023 0.000 0.299 865 F C 2.149 177.765 175.800 -0.306 0.000 1.097 865 F CA 1.534 59.309 58.000 -0.376 0.000 1.264 865 F CB -0.105 38.556 39.000 -0.565 0.000 1.001 865 F HN 0.326 nan 8.300 nan 0.000 0.479 866 Y N 0.858 121.187 120.300 0.048 0.000 2.242 866 Y HA -0.231 4.313 4.550 -0.010 0.000 0.291 866 Y C 2.559 178.505 175.900 0.078 0.000 1.137 866 Y CA 1.604 59.744 58.100 0.067 0.000 1.181 866 Y CB -0.632 37.955 38.460 0.212 0.000 0.989 866 Y HN 0.122 nan 8.280 nan 0.000 0.527 867 K N 0.851 121.335 120.400 0.141 0.000 2.057 867 K HA -0.150 4.158 4.320 -0.020 0.000 0.206 867 K C 1.760 178.336 176.600 -0.041 0.000 1.050 867 K CA 1.622 57.934 56.287 0.041 0.000 0.935 867 K CB -0.615 31.891 32.500 0.010 0.000 0.715 867 K HN 0.315 nan 8.250 nan 0.000 0.439 868 L N 1.358 122.491 121.223 -0.150 0.000 2.017 868 L HA -0.170 4.158 4.340 -0.020 0.000 0.208 868 L C 2.561 179.363 176.870 -0.114 0.000 1.073 868 L CA 0.994 55.720 54.840 -0.189 0.000 0.745 868 L CB -0.420 41.393 42.059 -0.409 0.000 0.894 868 L HN 0.048 nan 8.230 nan 0.000 0.432 869 V N -0.048 119.700 119.914 -0.277 0.000 2.343 869 V HA -0.306 3.802 4.120 -0.020 0.000 0.247 869 V C 2.521 178.642 176.094 0.044 0.000 1.051 869 V CA 1.985 64.184 62.300 -0.168 0.000 1.036 869 V CB -0.523 31.076 31.823 -0.372 0.000 0.654 869 V HN 0.430 nan 8.190 nan 0.000 0.451 870 K N 0.075 120.531 120.400 0.092 0.000 2.062 870 K HA -0.171 4.137 4.320 -0.020 0.000 0.205 870 K C 1.608 178.227 176.600 0.032 0.000 1.051 870 K CA 1.690 58.029 56.287 0.088 0.000 0.941 870 K CB -0.153 32.335 32.500 -0.019 0.000 0.719 870 K HN 0.391 nan 8.250 nan 0.000 0.440 871 D N -0.617 119.795 120.400 0.020 0.000 2.371 871 D HA 0.041 4.669 4.640 -0.020 0.000 0.221 871 D C 0.554 176.892 176.300 0.064 0.000 0.986 871 D CA 1.149 55.163 54.000 0.023 0.000 0.899 871 D CB 0.567 41.370 40.800 0.007 0.000 0.902 871 D HN 0.516 nan 8.370 nan 0.000 0.530 872 G N 0.397 109.256 108.800 0.100 0.000 2.226 872 G HA2 -0.259 3.689 3.960 -0.020 0.000 0.176 872 G HA3 -0.259 3.689 3.960 -0.020 0.000 0.176 872 G C -0.307 174.669 174.900 0.128 0.000 1.042 872 G CA -0.490 44.687 45.100 0.129 0.000 0.732 872 G HN 0.330 nan 8.290 nan 0.000 0.494 873 Y N 1.393 121.687 120.300 -0.011 0.000 2.359 873 Y HA 0.612 5.148 4.550 -0.023 0.000 0.330 873 Y C 0.431 176.295 175.900 -0.060 0.000 1.143 873 Y CA 0.049 58.127 58.100 -0.038 0.000 1.318 873 Y CB 0.811 39.219 38.460 -0.087 0.000 1.234 873 Y HN 0.406 nan 8.280 nan 0.000 0.522 874 Q N 5.375 124.716 119.800 -0.765 0.000 2.423 874 Q HA 0.437 4.765 4.340 -0.020 0.000 0.278 874 Q C -0.948 174.517 176.000 -0.892 0.000 1.097 874 Q CA -1.102 54.277 55.803 -0.707 0.000 0.809 874 Q CB 2.824 31.432 28.738 -0.215 0.000 1.391 874 Q HN 0.719 nan 8.270 nan 0.000 0.428 875 M N 1.132 120.264 119.600 -0.781 0.000 2.226 875 M HA 0.338 4.806 4.480 -0.020 0.000 0.324 875 M C 0.199 176.478 176.300 -0.036 0.000 1.112 875 M CA -0.165 54.821 55.300 -0.523 0.000 1.176 875 M CB 0.611 32.674 32.600 -0.896 0.000 1.430 875 M HN 0.731 nan 8.290 nan 0.000 0.462 876 A N 1.613 124.450 122.820 0.029 0.000 2.366 876 A HA 0.105 4.413 4.320 -0.020 0.000 0.249 876 A C -0.040 177.531 177.584 -0.021 0.000 1.084 876 A CA -0.394 51.661 52.037 0.031 0.000 0.794 876 A CB 0.187 19.195 19.000 0.013 0.000 1.034 876 A HN 0.806 nan 8.150 nan 0.000 0.491 877 Q N 1.477 120.977 119.800 -0.499 0.000 2.255 877 Q HA 0.178 4.506 4.340 -0.020 0.000 0.280 877 Q C -1.967 173.819 176.000 -0.356 0.000 1.068 877 Q CA -1.328 53.934 55.803 -0.902 0.000 0.911 877 Q CB 0.294 28.402 28.738 -1.050 0.000 1.157 877 Q HN 0.527 nan 8.270 nan 0.000 0.380 878 P HA 0.004 nan 4.420 nan 0.000 0.272 878 P C -0.330 176.762 177.300 -0.347 0.000 1.240 878 P CA 0.127 63.026 63.100 -0.335 0.000 0.791 878 P CB 0.753 32.126 31.700 -0.545 0.000 0.978 879 A N 1.017 123.537 122.820 -0.501 0.000 1.940 879 A HA -0.156 4.152 4.320 -0.020 0.000 0.219 879 A C 1.371 178.526 177.584 -0.715 0.000 1.176 879 A CA 1.483 53.074 52.037 -0.744 0.000 0.631 879 A CB -1.330 16.948 19.000 -1.204 0.000 0.814 879 A HN 0.565 nan 8.150 nan 0.000 0.446 880 F N -0.855 119.077 119.950 -0.030 0.000 2.708 880 F HA 0.542 5.055 4.527 -0.022 0.000 0.300 880 F C 0.817 176.686 175.800 0.114 0.000 1.118 880 F CA -0.053 57.978 58.000 0.051 0.000 1.307 880 F CB 0.287 39.337 39.000 0.083 0.000 0.986 880 F HN 0.170 nan 8.300 nan 0.000 0.522 881 A N 1.471 124.329 122.820 0.065 0.000 2.252 881 A HA 0.637 4.945 4.320 -0.020 0.000 0.309 881 A C -2.433 175.087 177.584 -0.108 0.000 1.285 881 A CA -1.708 50.261 52.037 -0.112 0.000 0.900 881 A CB 0.109 19.026 19.000 -0.139 0.000 1.157 881 A HN -0.059 nan 8.150 nan 0.000 0.536 882 P HA 0.268 nan 4.420 nan 0.000 0.270 882 P C 1.325 178.604 177.300 -0.035 0.000 1.223 882 P CA 0.381 63.445 63.100 -0.060 0.000 0.785 882 P CB 0.603 32.272 31.700 -0.052 0.000 0.923 883 K N 2.704 123.106 120.400 0.002 0.000 2.044 883 K HA -0.238 4.070 4.320 -0.020 0.000 0.210 883 K C 1.422 178.043 176.600 0.035 0.000 1.049 883 K CA 2.405 58.715 56.287 0.039 0.000 0.927 883 K CB -1.996 30.520 32.500 0.027 0.000 0.713 883 K HN 0.786 nan 8.250 nan 0.000 0.443 884 N N 0.804 119.524 118.700 0.033 0.000 2.309 884 N HA -0.105 4.623 4.740 -0.020 0.000 0.182 884 N C 1.562 177.098 175.510 0.043 0.000 1.018 884 N CA 1.732 54.815 53.050 0.055 0.000 0.876 884 N CB -0.171 38.432 38.487 0.193 0.000 0.972 884 N HN 0.406 nan 8.380 nan 0.000 0.434 885 I N 0.296 120.863 120.570 -0.003 0.000 2.333 885 I HA -0.146 4.012 4.170 -0.020 0.000 0.246 885 I C 2.234 178.251 176.117 -0.167 0.000 1.106 885 I CA 0.722 61.950 61.300 -0.120 0.000 1.411 885 I CB -1.273 36.460 38.000 -0.444 0.000 1.082 885 I HN 0.024 nan 8.210 nan 0.000 0.420 886 Y N 2.089 122.247 120.300 -0.237 0.000 2.242 886 Y HA -0.173 4.363 4.550 -0.022 0.000 0.291 886 Y C 2.732 178.500 175.900 -0.219 0.000 1.137 886 Y CA 1.408 59.384 58.100 -0.207 0.000 1.181 886 Y CB -0.306 38.076 38.460 -0.130 0.000 0.989 886 Y HN 0.039 nan 8.280 nan 0.000 0.527 887 S N 0.388 115.919 115.700 -0.282 0.000 2.399 887 S HA -0.179 4.279 4.470 -0.020 0.000 0.231 887 S C 2.063 176.416 174.600 -0.412 0.000 1.022 887 S CA 1.471 59.458 58.200 -0.355 0.000 0.983 887 S CB -0.482 62.600 63.200 -0.196 0.000 0.803 887 S HN 0.586 nan 8.310 nan 0.000 0.480 888 I N 0.938 121.286 120.570 -0.371 0.000 2.546 888 I HA -0.127 4.031 4.170 -0.020 0.000 0.255 888 I C 1.966 177.796 176.117 -0.479 0.000 1.163 888 I CA 0.888 61.971 61.300 -0.362 0.000 1.457 888 I CB -0.033 37.825 38.000 -0.237 0.000 1.092 888 I HN 0.329 nan 8.210 nan 0.000 0.434 889 M N -0.491 118.708 119.600 -0.668 0.000 2.132 889 M HA -0.241 4.227 4.480 -0.020 0.000 0.263 889 M C 2.167 177.570 176.300 -1.494 0.000 1.065 889 M CA 1.778 56.368 55.300 -1.184 0.000 1.122 889 M CB -0.438 31.386 32.600 -1.293 0.000 1.365 889 M HN 0.213 nan 8.290 nan 0.000 0.411 890 Q N 0.256 119.453 119.800 -1.005 0.000 2.124 890 Q HA -0.117 4.211 4.340 -0.020 0.000 0.202 890 Q C 2.298 178.081 176.000 -0.362 0.000 0.977 890 Q CA 1.576 57.044 55.803 -0.559 0.000 0.850 890 Q CB -0.321 28.148 28.738 -0.450 0.000 0.901 890 Q HN 0.587 nan 8.270 nan 0.000 0.429 891 A N 0.338 122.935 122.820 -0.372 0.000 1.902 891 A HA -0.188 4.120 4.320 -0.020 0.000 0.217 891 A C 2.276 179.737 177.584 -0.204 0.000 1.181 891 A CA 1.259 53.155 52.037 -0.234 0.000 0.623 891 A CB -0.885 17.974 19.000 -0.235 0.000 0.818 891 A HN 0.496 nan 8.150 nan 0.000 0.443 892 C N -2.181 116.909 119.300 -0.350 0.000 2.432 892 C HA -0.081 4.367 4.460 -0.020 0.000 0.280 892 C C 1.350 176.231 174.990 -0.181 0.000 1.353 892 C CA -0.220 58.631 59.018 -0.278 0.000 1.766 892 C CB -1.415 26.098 27.740 -0.379 0.000 1.924 892 C HN 0.794 nan 8.230 nan 0.000 0.509 893 W N 1.474 122.546 121.300 -0.380 0.000 3.314 893 W HA 0.534 5.186 4.660 -0.013 0.000 0.419 893 W C 0.707 177.163 176.519 -0.105 0.000 1.021 893 W CA -1.313 55.617 57.345 -0.691 0.000 1.935 893 W CB -1.389 27.530 29.460 -0.902 0.000 1.008 893 W HN 0.230 nan 8.180 nan 0.000 0.803 894 A N 0.835 123.802 122.820 0.244 0.000 2.450 894 A HA 0.222 4.530 4.320 -0.020 0.000 0.255 894 A C 1.190 179.002 177.584 0.381 0.000 1.096 894 A CA -0.137 52.053 52.037 0.255 0.000 0.778 894 A CB 0.624 19.733 19.000 0.182 0.000 1.031 894 A HN 0.348 nan 8.150 nan 0.000 0.494 895 L N 0.562 121.963 121.223 0.298 0.000 2.083 895 L HA -0.095 4.234 4.340 -0.020 0.000 0.209 895 L C 1.292 178.222 176.870 0.100 0.000 1.083 895 L CA 1.135 56.111 54.840 0.226 0.000 0.752 895 L CB -0.234 41.914 42.059 0.148 0.000 0.899 895 L HN 0.833 nan 8.230 nan 0.000 0.433 896 E N 0.475 120.698 120.200 0.038 0.000 2.180 896 E HA 0.066 4.404 4.350 -0.020 0.000 0.283 896 E C -1.793 174.760 176.600 -0.077 0.000 1.061 896 E CA -2.128 54.196 56.400 -0.126 0.000 0.861 896 E CB 1.143 30.571 29.700 -0.452 0.000 1.056 896 E HN -0.084 nan 8.360 nan 0.000 0.407 897 P HA -0.186 nan 4.420 nan 0.000 0.216 897 P C 0.973 178.280 177.300 0.012 0.000 1.153 897 P CA 2.029 65.142 63.100 0.022 0.000 0.858 897 P CB 0.000 31.707 31.700 0.011 0.000 0.789 898 T N -4.579 109.941 114.554 -0.058 0.000 2.962 898 T HA -0.167 4.171 4.350 -0.020 0.000 0.270 898 T C 1.476 176.245 174.700 0.115 0.000 1.088 898 T CA 1.204 63.307 62.100 0.005 0.000 1.127 898 T CB -1.415 67.448 68.868 -0.008 0.000 0.883 898 T HN 0.351 nan 8.240 nan 0.000 0.493 899 H N 0.349 119.436 119.070 0.030 0.000 2.551 899 H HA 0.270 4.814 4.556 -0.020 0.000 0.266 899 H C 0.938 176.266 175.328 0.000 0.000 0.977 899 H CA -0.599 55.457 56.048 0.014 0.000 1.163 899 H CB 0.278 30.051 29.762 0.019 0.000 1.381 899 H HN 0.279 nan 8.280 nan 0.000 0.581 900 R N 1.654 122.223 120.500 0.116 0.000 2.615 900 R HA 0.130 4.458 4.340 -0.020 0.000 0.270 900 R C -2.368 173.918 176.300 -0.023 0.000 1.081 900 R CA -1.790 54.335 56.100 0.041 0.000 1.154 900 R CB -0.061 30.274 30.300 0.058 0.000 1.063 900 R HN 0.044 nan 8.270 nan 0.000 0.519 901 P HA -0.005 nan 4.420 nan 0.000 0.268 901 P C -0.482 176.719 177.300 -0.164 0.000 1.205 901 P CA -0.157 62.872 63.100 -0.119 0.000 0.771 901 P CB 0.587 32.196 31.700 -0.152 0.000 0.858 902 T N -0.873 113.615 114.554 -0.110 0.000 2.899 902 T HA 0.206 4.544 4.350 -0.020 0.000 0.295 902 T C 0.904 175.528 174.700 -0.126 0.000 1.033 902 T CA -0.227 61.815 62.100 -0.097 0.000 1.084 902 T CB 0.051 68.919 68.868 -0.000 0.000 0.979 902 T HN 0.068 nan 8.240 nan 0.000 0.532 903 F N 0.742 120.674 119.950 -0.031 0.000 2.216 903 F HA -0.009 4.505 4.527 -0.022 0.000 0.300 903 F C 2.738 178.508 175.800 -0.050 0.000 1.085 903 F CA 1.240 59.189 58.000 -0.085 0.000 1.326 903 F CB -0.612 38.335 39.000 -0.088 0.000 1.027 903 F HN 0.572 nan 8.300 nan 0.000 0.497 904 Q N 0.508 120.400 119.800 0.152 0.000 2.119 904 Q HA -0.196 4.132 4.340 -0.020 0.000 0.201 904 Q C 2.008 178.054 176.000 0.077 0.000 0.972 904 Q CA 1.669 57.533 55.803 0.101 0.000 0.847 904 Q CB -0.349 28.438 28.738 0.081 0.000 0.903 904 Q HN 0.469 nan 8.270 nan 0.000 0.433 905 Q N -0.572 119.256 119.800 0.048 0.000 2.119 905 Q HA -0.061 4.267 4.340 -0.020 0.000 0.201 905 Q C 2.023 178.066 176.000 0.070 0.000 0.972 905 Q CA 1.416 57.240 55.803 0.037 0.000 0.847 905 Q CB -0.038 28.693 28.738 -0.012 0.000 0.903 905 Q HN 0.462 nan 8.270 nan 0.000 0.433 906 I N -0.238 120.364 120.570 0.054 0.000 2.394 906 I HA -0.292 3.866 4.170 -0.020 0.000 0.251 906 I C 2.150 178.377 176.117 0.182 0.000 1.136 906 I CA 0.412 61.783 61.300 0.117 0.000 1.425 906 I CB -0.209 37.807 38.000 0.026 0.000 1.079 906 I HN 0.332 nan 8.210 nan 0.000 0.425 907 C N 0.021 119.399 119.300 0.130 0.000 2.473 907 C HA -0.128 4.320 4.460 -0.020 0.000 0.279 907 C C 3.184 178.236 174.990 0.104 0.000 1.250 907 C CA 1.168 60.254 59.018 0.114 0.000 1.713 907 C CB -0.867 26.930 27.740 0.095 0.000 2.066 907 C HN 0.453 nan 8.230 nan 0.000 0.474 908 S N 0.534 116.298 115.700 0.107 0.000 2.387 908 S HA -0.199 4.259 4.470 -0.020 0.000 0.230 908 S C 1.498 176.168 174.600 0.117 0.000 1.035 908 S CA 1.772 60.027 58.200 0.092 0.000 1.014 908 S CB -0.517 62.736 63.200 0.088 0.000 0.836 908 S HN 0.612 nan 8.310 nan 0.000 0.466 909 F N 2.082 122.042 119.950 0.017 0.000 2.074 909 F HA 0.032 4.547 4.527 -0.021 0.000 0.293 909 F C 1.808 177.620 175.800 0.021 0.000 1.116 909 F CA 1.228 59.235 58.000 0.012 0.000 1.212 909 F CB -0.513 38.490 39.000 0.006 0.000 0.998 909 F HN 0.065 nan 8.300 nan 0.000 0.471 910 L N 0.002 121.190 121.223 -0.058 0.000 2.093 910 L HA -0.206 4.122 4.340 -0.020 0.000 0.208 910 L C 2.467 179.251 176.870 -0.143 0.000 1.085 910 L CA 1.287 56.038 54.840 -0.149 0.000 0.755 910 L CB -0.811 41.311 42.059 0.104 0.000 0.904 910 L HN 0.255 nan 8.230 nan 0.000 0.435 911 Q N -0.370 119.383 119.800 -0.078 0.000 2.170 911 Q HA -0.256 4.072 4.340 -0.020 0.000 0.203 911 Q C 2.057 177.995 176.000 -0.104 0.000 0.976 911 Q CA 1.514 57.267 55.803 -0.084 0.000 0.858 911 Q CB -0.010 28.705 28.738 -0.038 0.000 0.907 911 Q HN 0.494 nan 8.270 nan 0.000 0.433 912 E N 0.109 120.231 120.200 -0.130 0.000 2.072 912 E HA -0.171 4.167 4.350 -0.020 0.000 0.190 912 E C 1.892 178.381 176.600 -0.186 0.000 0.982 912 E CA 0.626 56.947 56.400 -0.133 0.000 0.803 912 E CB 0.298 29.930 29.700 -0.113 0.000 0.755 912 E HN 0.227 nan 8.360 nan 0.000 0.453 913 Q N -0.036 119.570 119.800 -0.322 0.000 2.291 913 Q HA -0.077 4.251 4.340 -0.020 0.000 0.205 913 Q C 1.878 177.783 176.000 -0.159 0.000 0.970 913 Q CA 1.094 56.717 55.803 -0.299 0.000 0.876 913 Q CB -0.123 28.319 28.738 -0.493 0.000 0.935 913 Q HN 0.328 nan 8.270 nan 0.000 0.455 914 A N 1.104 123.843 122.820 -0.135 0.000 1.841 914 A HA -0.056 4.252 4.320 -0.020 0.000 0.214 914 A C 1.743 179.294 177.584 -0.056 0.000 1.195 914 A CA 1.697 53.686 52.037 -0.080 0.000 0.611 914 A CB -0.902 18.030 19.000 -0.112 0.000 0.835 914 A HN 0.416 nan 8.150 nan 0.000 0.443 915 Q N 0.000 119.762 119.800 -0.063 0.000 2.315 915 Q HA 0.000 4.328 4.340 -0.020 0.000 0.214 915 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 915 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 915 Q HN 0.000 nan 8.270 nan 0.000 0.481