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 2gef_1_B DATA FIRST_RESID 559 DATA SEQUENCE DLPISLLQTL AYKQPLGRNS RIVHFTDGAL FPVVAFGDNH STSELYIAVR DATA SEQUENCE GDHRDLXSPD VRDSYALTGD DHKVWGATHX XXXXXXXXXX XLKFNVKTRT DATA SEQUENCE DLTILPVADV FWRADGSADV DVVWNDXPAV AGQSSSIALA LASSLPFVPK DATA SEQUENCE AAYTGCLSGT NVQPVQFGNL KARAAHKIGL PLVGXTQDGG EDTRICTLDD DATA SEQUENCE AADHAFDSXE STVTR 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 559 D HA 0.000 nan 4.640 nan 0.000 0.175 559 D C 0.000 176.285 176.300 -0.024 0.000 2.045 559 D CA 0.000 53.988 54.000 -0.021 0.000 0.868 559 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 560 L N -1.466 119.742 121.223 -0.025 0.000 2.309 560 L HA 0.954 5.294 4.340 -0.000 0.000 0.261 560 L C -2.572 174.278 176.870 -0.032 0.000 1.021 560 L CA -1.768 53.055 54.840 -0.029 0.000 0.823 560 L CB 0.702 42.746 42.059 -0.026 0.000 1.366 560 L HN 0.225 nan 8.230 nan 0.000 0.423 561 P HA 0.533 nan 4.420 nan 0.000 0.284 561 P C -1.000 176.275 177.300 -0.042 0.000 1.258 561 P CA -0.273 62.800 63.100 -0.044 0.000 0.824 561 P CB 1.654 33.320 31.700 -0.057 0.000 1.038 562 I N 0.704 121.249 120.570 -0.041 0.000 2.359 562 I HA 0.153 4.323 4.170 -0.000 0.000 0.294 562 I C 0.856 176.947 176.117 -0.044 0.000 0.987 562 I CA -0.612 60.666 61.300 -0.036 0.000 1.225 562 I CB 1.488 39.470 38.000 -0.031 0.000 1.366 562 I HN 0.327 nan 8.210 nan 0.000 0.466 563 S N 7.291 122.967 115.700 -0.041 0.000 2.531 563 S HA 0.561 5.031 4.470 -0.000 0.000 0.279 563 S C -0.574 174.003 174.600 -0.038 0.000 1.305 563 S CA -0.444 57.729 58.200 -0.046 0.000 1.058 563 S CB 0.084 63.260 63.200 -0.041 0.000 0.899 563 S HN 0.435 nan 8.310 nan 0.000 0.493 564 L N 3.220 124.417 121.223 -0.043 0.000 2.469 564 L HA 0.691 5.031 4.340 -0.000 0.000 0.256 564 L C -1.486 175.371 176.870 -0.022 0.000 1.006 564 L CA -0.986 53.837 54.840 -0.028 0.000 0.832 564 L CB 1.654 43.698 42.059 -0.025 0.000 1.421 564 L HN 0.545 nan 8.230 nan 0.000 0.410 565 L N 2.312 123.530 121.223 -0.010 0.000 2.257 565 L HA 0.579 4.919 4.340 -0.000 0.000 0.290 565 L C -0.907 175.970 176.870 0.011 0.000 1.044 565 L CA -0.179 54.662 54.840 0.001 0.000 0.810 565 L CB 1.187 43.248 42.059 0.003 0.000 1.193 565 L HN 0.860 nan 8.230 nan 0.000 0.425 566 Q N 3.162 122.976 119.800 0.024 0.000 2.290 566 Q HA 0.322 4.662 4.340 -0.000 0.000 0.269 566 Q C -0.879 175.152 176.000 0.051 0.000 1.016 566 Q CA -0.400 55.423 55.803 0.034 0.000 0.754 566 Q CB 1.867 30.628 28.738 0.039 0.000 1.247 566 Q HN 0.545 nan 8.270 nan 0.000 0.451 567 T N 4.384 118.966 114.554 0.048 0.000 2.901 567 T HA 0.389 4.739 4.350 -0.000 0.000 0.301 567 T C -0.139 174.609 174.700 0.080 0.000 1.012 567 T CA -0.016 62.120 62.100 0.060 0.000 1.135 567 T CB 0.165 69.062 68.868 0.050 0.000 0.936 567 T HN 0.470 nan 8.240 nan 0.000 0.539 568 L N 1.786 123.070 121.223 0.102 0.000 2.342 568 L HA 0.701 5.041 4.340 -0.000 0.000 0.271 568 L C 0.127 177.087 176.870 0.149 0.000 1.008 568 L CA -1.393 53.532 54.840 0.142 0.000 0.818 568 L CB 1.721 43.887 42.059 0.178 0.000 1.296 568 L HN 0.629 nan 8.230 nan 0.000 0.427 569 A N 2.191 125.111 122.820 0.168 0.000 2.280 569 A HA 0.394 4.714 4.320 -0.000 0.000 0.320 569 A C -1.140 176.576 177.584 0.219 0.000 1.366 569 A CA -0.241 51.895 52.037 0.164 0.000 0.938 569 A CB 0.016 19.097 19.000 0.135 0.000 1.157 569 A HN 0.551 nan 8.150 nan 0.000 0.536 570 Y N 2.401 122.728 120.300 0.044 0.000 2.310 570 Y HA 0.576 5.126 4.550 -0.000 0.000 0.326 570 Y C -0.007 175.859 175.900 -0.057 0.000 1.151 570 Y CA -0.152 57.957 58.100 0.015 0.000 1.195 570 Y CB 0.921 39.390 38.460 0.016 0.000 1.210 570 Y HN 0.609 nan 8.280 nan 0.000 0.483 571 K N 4.054 124.056 120.400 -0.664 0.000 2.375 571 K HA 0.322 4.642 4.320 -0.000 0.000 0.249 571 K C -1.182 174.893 176.600 -0.875 0.000 0.942 571 K CA -1.169 54.696 56.287 -0.702 0.000 0.806 571 K CB 1.715 33.800 32.500 -0.692 0.000 1.227 571 K HN 0.573 nan 8.250 nan 0.000 0.430 572 Q N 2.359 121.787 119.800 -0.619 0.000 2.295 572 Q HA 0.246 4.586 4.340 -0.000 0.000 0.259 572 Q C -2.243 173.611 176.000 -0.243 0.000 0.976 572 Q CA -1.860 53.700 55.803 -0.405 0.000 0.923 572 Q CB 0.395 29.002 28.738 -0.219 0.000 1.185 572 Q HN 0.327 nan 8.270 nan 0.000 0.410 573 P HA 0.115 nan 4.420 nan 0.000 0.275 573 P C -0.547 176.721 177.300 -0.054 0.000 1.228 573 P CA -0.730 62.319 63.100 -0.085 0.000 0.786 573 P CB 0.471 32.157 31.700 -0.023 0.000 0.927 574 L N 2.367 123.568 121.223 -0.036 0.000 2.349 574 L HA 0.617 4.957 4.340 -0.000 0.000 0.275 574 L C 0.470 177.343 176.870 0.004 0.000 1.115 574 L CA 0.407 55.235 54.840 -0.020 0.000 0.820 574 L CB 0.212 42.262 42.059 -0.016 0.000 1.135 574 L HN 0.586 nan 8.230 nan 0.000 0.445 575 G N 4.361 113.162 108.800 0.002 0.000 2.735 575 G HA2 0.794 4.754 3.960 -0.000 0.000 0.301 575 G HA3 0.794 4.754 3.960 -0.000 0.000 0.301 575 G C -1.100 173.809 174.900 0.014 0.000 1.279 575 G CA -0.713 44.398 45.100 0.019 0.000 1.019 575 G HN 0.634 nan 8.290 nan 0.000 0.497 576 R N -1.250 119.265 120.500 0.025 0.000 2.752 576 R HA 0.390 4.730 4.340 -0.000 0.000 0.271 576 R C -0.332 175.892 176.300 -0.127 0.000 1.026 576 R CA -0.843 55.233 56.100 -0.038 0.000 0.901 576 R CB 1.286 31.576 30.300 -0.017 0.000 1.243 576 R HN 0.565 nan 8.270 nan 0.000 0.463 577 N N 0.696 119.243 118.700 -0.255 0.000 2.727 577 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 577 N C -1.049 174.308 175.510 -0.255 0.000 1.048 577 N CA 1.114 53.910 53.050 -0.425 0.000 0.714 577 N CB -0.769 37.093 38.487 -1.042 0.000 0.959 577 N HN 0.547 nan 8.380 nan 0.000 0.544 578 S N 0.535 116.158 115.700 -0.129 0.000 2.626 578 S HA 0.089 4.559 4.470 -0.000 0.000 0.303 578 S C 0.403 174.967 174.600 -0.059 0.000 1.256 578 S CA 0.518 58.683 58.200 -0.058 0.000 1.069 578 S CB 0.259 63.439 63.200 -0.033 0.000 0.807 578 S HN 0.560 nan 8.310 nan 0.000 0.500 579 R N 4.158 124.643 120.500 -0.025 0.000 2.518 579 R HA 0.426 4.766 4.340 -0.000 0.000 0.287 579 R C -1.571 174.718 176.300 -0.017 0.000 1.135 579 R CA -0.726 55.357 56.100 -0.028 0.000 0.967 579 R CB 0.223 30.504 30.300 -0.031 0.000 1.212 579 R HN 0.509 nan 8.270 nan 0.000 0.422 580 I N 4.310 124.868 120.570 -0.020 0.000 2.581 580 I HA 0.093 4.263 4.170 -0.000 0.000 0.285 580 I C 0.454 176.518 176.117 -0.090 0.000 1.129 580 I CA 0.039 61.325 61.300 -0.022 0.000 1.397 580 I CB 1.012 39.004 38.000 -0.013 0.000 1.399 580 I HN 0.495 nan 8.210 nan 0.000 0.537 581 V N 6.041 125.846 119.914 -0.181 0.000 2.815 581 V HA 0.499 4.618 4.120 -0.000 0.000 0.314 581 V C -0.740 175.062 176.094 -0.486 0.000 1.064 581 V CA -0.749 61.336 62.300 -0.358 0.000 0.952 581 V CB 1.856 33.366 31.823 -0.522 0.000 1.020 581 V HN 0.748 nan 8.190 nan 0.000 0.439 582 H N 4.719 123.476 119.070 -0.522 0.000 2.652 582 H HA 0.554 5.110 4.556 -0.000 0.000 0.298 582 H C -1.222 173.819 175.328 -0.479 0.000 1.076 582 H CA -0.436 55.384 56.048 -0.380 0.000 1.360 582 H CB 0.446 30.099 29.762 -0.182 0.000 1.421 582 H HN 0.605 nan 8.280 nan 0.000 0.464 583 F N 2.884 122.546 119.950 -0.480 0.000 2.458 583 F HA 0.165 4.692 4.527 -0.000 0.000 0.336 583 F C 1.601 177.100 175.800 -0.502 0.000 1.114 583 F CA -0.549 57.213 58.000 -0.397 0.000 0.987 583 F CB 2.028 40.876 39.000 -0.253 0.000 1.130 583 F HN 0.631 nan 8.300 nan 0.000 0.458 584 T N -2.462 112.021 114.554 -0.119 0.000 3.043 584 T HA 0.049 4.399 4.350 -0.000 0.000 0.263 584 T C 0.022 174.759 174.700 0.061 0.000 1.094 584 T CA 0.588 62.669 62.100 -0.033 0.000 1.127 584 T CB -0.262 68.640 68.868 0.056 0.000 0.905 584 T HN 0.639 nan 8.240 nan 0.000 0.490 585 D N -1.068 119.363 120.400 0.052 0.000 2.677 585 D HA 0.555 5.195 4.640 -0.000 0.000 0.298 585 D C 0.117 176.387 176.300 -0.050 0.000 1.250 585 D CA -0.202 53.807 54.000 0.015 0.000 0.888 585 D CB 1.189 41.981 40.800 -0.014 0.000 1.397 585 D HN 0.537 nan 8.370 nan 0.000 0.461 586 G N -1.423 107.331 108.800 -0.077 0.000 2.371 586 G HA2 0.557 4.517 3.960 -0.000 0.000 0.663 586 G HA3 0.557 4.517 3.960 -0.000 0.000 0.663 586 G C -1.836 173.054 174.900 -0.016 0.000 1.311 586 G CA 0.020 45.063 45.100 -0.095 0.000 0.985 586 G HN 1.300 nan 8.290 nan 0.000 0.566 587 A N -0.667 122.177 122.820 0.040 0.000 2.513 587 A HA 0.781 5.101 4.320 -0.000 0.000 0.296 587 A C -0.379 177.350 177.584 0.242 0.000 1.052 587 A CA -0.473 51.662 52.037 0.163 0.000 0.714 587 A CB 1.009 20.087 19.000 0.130 0.000 1.279 587 A HN 1.466 nan 8.150 nan 0.000 0.397 588 L N 1.604 122.980 121.223 0.254 0.000 2.439 588 L HA 0.823 5.163 4.340 -0.000 0.000 0.261 588 L C -0.237 176.806 176.870 0.288 0.000 1.153 588 L CA -0.364 54.572 54.840 0.160 0.000 0.808 588 L CB 0.593 42.715 42.059 0.106 0.000 1.126 588 L HN 0.790 nan 8.230 nan 0.000 0.460 589 F N -0.206 119.825 119.950 0.134 0.000 2.672 589 F HA 0.631 5.158 4.527 -0.000 0.000 0.311 589 F C -3.072 172.788 175.800 0.101 0.000 1.113 589 F CA -2.388 55.685 58.000 0.121 0.000 0.996 589 F CB 0.857 39.934 39.000 0.129 0.000 1.286 589 F HN 0.111 nan 8.300 nan 0.000 0.441 590 P HA 0.368 nan 4.420 nan 0.000 0.284 590 P C -1.129 176.234 177.300 0.106 0.000 1.253 590 P CA -0.364 62.778 63.100 0.070 0.000 0.800 590 P CB 2.264 34.003 31.700 0.065 0.000 0.961 591 V N 3.967 123.873 119.914 -0.013 0.000 2.417 591 V HA 0.385 4.505 4.120 -0.000 0.000 0.291 591 V C 0.564 176.603 176.094 -0.091 0.000 1.024 591 V CA -0.731 61.514 62.300 -0.091 0.000 0.861 591 V CB 1.713 33.284 31.823 -0.421 0.000 0.985 591 V HN 0.490 nan 8.190 nan 0.000 0.436 592 V N 1.975 121.807 119.914 -0.136 0.000 2.715 592 V HA 1.084 5.204 4.120 -0.000 0.000 0.310 592 V C -0.157 175.654 176.094 -0.472 0.000 1.054 592 V CA -0.608 61.508 62.300 -0.307 0.000 0.928 592 V CB 1.608 33.230 31.823 -0.334 0.000 1.007 592 V HN 1.206 nan 8.190 nan 0.000 0.437 593 A N 3.042 125.427 122.820 -0.724 0.000 2.587 593 A HA 0.959 5.279 4.320 -0.000 0.000 0.293 593 A C -1.533 175.382 177.584 -1.116 0.000 1.087 593 A CA -0.596 50.994 52.037 -0.746 0.000 0.692 593 A CB 1.761 20.579 19.000 -0.303 0.000 1.291 593 A HN 0.969 nan 8.150 nan 0.000 0.407 594 F N 0.383 120.268 119.950 -0.108 0.000 2.557 594 F HA 0.658 5.185 4.527 0.000 0.000 0.316 594 F C 0.731 176.469 175.800 -0.103 0.000 1.141 594 F CA -0.142 57.794 58.000 -0.106 0.000 0.922 594 F CB 2.699 41.628 39.000 -0.118 0.000 1.194 594 F HN 0.885 nan 8.300 nan 0.000 0.443 595 G N 0.934 109.737 108.800 0.006 0.000 3.042 595 G HA2 0.461 4.421 3.960 -0.000 0.000 0.278 595 G HA3 0.461 4.421 3.960 -0.000 0.000 0.278 595 G C -1.471 173.405 174.900 -0.040 0.000 1.371 595 G CA -0.801 44.259 45.100 -0.067 0.000 1.009 595 G HN 0.371 nan 8.290 nan 0.000 0.523 596 D N 0.255 120.627 120.400 -0.047 0.000 2.399 596 D HA 0.168 4.808 4.640 -0.000 0.000 0.241 596 D C 1.128 177.409 176.300 -0.033 0.000 1.133 596 D CA 0.324 54.313 54.000 -0.019 0.000 0.890 596 D CB 1.420 42.211 40.800 -0.015 0.000 1.201 596 D HN 0.560 nan 8.370 nan 0.000 0.432 597 N N 0.371 119.078 118.700 0.012 0.000 2.012 597 N HA -0.240 4.500 4.740 -0.000 0.000 0.215 597 N C -0.204 175.380 175.510 0.122 0.000 0.432 597 N CA 1.913 54.986 53.050 0.038 0.000 4.284 597 N CB -0.768 37.728 38.487 0.014 0.000 0.750 597 N HN 0.801 nan 8.380 nan 0.000 0.228 598 H N -1.670 117.423 119.070 0.038 0.000 2.883 598 H HA 0.804 5.360 4.556 -0.000 0.000 0.287 598 H C -1.344 174.008 175.328 0.039 0.000 1.425 598 H CA 0.039 56.112 56.048 0.041 0.000 1.144 598 H CB 0.857 30.623 29.762 0.007 0.000 1.838 598 H HN 0.081 nan 8.280 nan 0.000 0.541 599 S N -0.287 115.609 115.700 0.325 0.000 2.568 599 S HA 0.704 5.174 4.470 -0.000 0.000 0.293 599 S C -0.962 173.734 174.600 0.159 0.000 1.089 599 S CA -0.322 57.959 58.200 0.134 0.000 0.945 599 S CB 1.776 65.093 63.200 0.195 0.000 1.077 599 S HN 1.016 nan 8.310 nan 0.000 0.485 600 T N -1.247 113.292 114.554 -0.025 0.000 2.906 600 T HA 0.809 5.159 4.350 -0.000 0.000 0.295 600 T C -0.821 173.912 174.700 0.056 0.000 1.061 600 T CA -0.806 61.305 62.100 0.019 0.000 1.000 600 T CB 1.729 70.583 68.868 -0.023 0.000 1.103 600 T HN 0.471 nan 8.240 nan 0.000 0.486 601 S N 0.932 116.788 115.700 0.259 0.000 2.619 601 S HA 0.601 5.071 4.470 -0.000 0.000 0.280 601 S C -1.399 173.294 174.600 0.156 0.000 1.150 601 S CA -0.577 57.724 58.200 0.170 0.000 0.978 601 S CB 1.310 64.615 63.200 0.174 0.000 1.041 601 S HN 0.847 nan 8.310 nan 0.000 0.485 602 E N 2.608 122.861 120.200 0.088 0.000 2.393 602 E HA 0.513 4.862 4.350 -0.000 0.000 0.273 602 E C -1.069 175.577 176.600 0.078 0.000 0.918 602 E CA -0.865 55.591 56.400 0.094 0.000 0.773 602 E CB 1.766 31.562 29.700 0.160 0.000 1.275 602 E HN 0.594 nan 8.360 nan 0.000 0.451 603 L N 2.364 123.610 121.223 0.039 0.000 2.350 603 L HA 0.392 4.732 4.340 -0.000 0.000 0.275 603 L C -0.874 175.983 176.870 -0.022 0.000 1.099 603 L CA -0.404 54.423 54.840 -0.022 0.000 0.808 603 L CB 0.171 42.200 42.059 -0.049 0.000 1.149 603 L HN 0.431 nan 8.230 nan 0.000 0.442 604 Y N 2.275 122.243 120.300 -0.554 0.000 2.509 604 Y HA 0.507 5.057 4.550 -0.000 0.000 0.341 604 Y C -0.061 175.486 175.900 -0.589 0.000 1.038 604 Y CA -0.920 56.823 58.100 -0.596 0.000 1.089 604 Y CB 2.076 40.033 38.460 -0.839 0.000 1.241 604 Y HN 0.353 nan 8.280 nan 0.000 0.468 605 I N 2.058 122.507 120.570 -0.202 0.000 2.377 605 I HA 0.694 4.864 4.170 -0.000 0.000 0.293 605 I C -0.678 175.469 176.117 0.050 0.000 0.987 605 I CA -0.677 60.562 61.300 -0.100 0.000 1.185 605 I CB 0.890 38.783 38.000 -0.180 0.000 1.341 605 I HN 0.731 nan 8.210 nan 0.000 0.455 606 A N 7.472 130.420 122.820 0.212 0.000 2.260 606 A HA 0.678 4.998 4.320 -0.000 0.000 0.308 606 A C -1.033 176.536 177.584 -0.025 0.000 1.254 606 A CA -0.359 51.791 52.037 0.188 0.000 0.874 606 A CB 0.693 19.852 19.000 0.265 0.000 1.153 606 A HN 0.486 nan 8.150 nan 0.000 0.527 607 V N 4.122 123.996 119.914 -0.066 0.000 2.577 607 V HA 0.401 4.520 4.120 -0.000 0.000 0.303 607 V C 0.336 176.433 176.094 0.005 0.000 1.042 607 V CA -0.954 61.270 62.300 -0.127 0.000 0.872 607 V CB 1.626 33.211 31.823 -0.397 0.000 0.998 607 V HN 1.117 nan 8.190 nan 0.000 0.423 608 R N 3.140 123.635 120.500 -0.010 0.000 2.698 608 R HA 0.568 4.908 4.340 -0.000 0.000 0.266 608 R C 0.392 176.711 176.300 0.031 0.000 1.026 608 R CA 0.748 56.840 56.100 -0.014 0.000 1.102 608 R CB 0.247 30.515 30.300 -0.054 0.000 0.978 608 R HN 1.541 nan 8.270 nan 0.000 0.436 609 G N 1.788 110.578 108.800 -0.016 0.000 2.663 609 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 609 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 609 G C -1.391 173.450 174.900 -0.099 0.000 1.288 609 G CA -0.251 44.803 45.100 -0.077 0.000 0.836 609 G HN 1.062 nan 8.290 nan 0.000 0.584 610 D N -0.778 119.530 120.400 -0.152 0.000 2.411 610 D HA 0.407 5.046 4.640 -0.000 0.000 0.225 610 D C 0.761 176.857 176.300 -0.340 0.000 1.156 610 D CA -0.621 53.276 54.000 -0.171 0.000 0.874 610 D CB 0.070 40.755 40.800 -0.191 0.000 1.034 610 D HN 0.534 nan 8.370 nan 0.000 0.502 611 H N 2.902 121.963 119.070 -0.015 0.000 2.610 611 H HA 0.170 4.725 4.556 -0.000 0.000 0.302 611 H C 0.789 176.085 175.328 -0.053 0.000 1.063 611 H CA -0.146 55.903 56.048 0.002 0.000 1.159 611 H CB 0.184 30.003 29.762 0.095 0.000 1.427 611 H HN 0.463 nan 8.280 nan 0.000 0.553 612 R N 0.951 121.371 120.500 -0.134 0.000 2.417 612 R HA -0.110 4.230 4.340 -0.000 0.000 0.220 612 R C 1.069 177.302 176.300 -0.112 0.000 1.128 612 R CA 1.355 57.330 56.100 -0.208 0.000 1.048 612 R CB 0.054 30.051 30.300 -0.505 0.000 0.835 612 R HN 0.546 nan 8.270 nan 0.000 0.483 613 D N -0.285 120.095 120.400 -0.032 0.000 2.366 613 D HA -0.025 4.615 4.640 -0.000 0.000 0.205 613 D C 0.858 177.211 176.300 0.088 0.000 1.022 613 D CA 0.104 54.113 54.000 0.015 0.000 0.868 613 D CB 0.090 40.904 40.800 0.023 0.000 0.953 613 D HN 0.127 nan 8.370 nan 0.000 0.514 617 P HA -0.146 nan 4.420 nan 0.000 0.214 617 P C 0.609 177.840 177.300 -0.114 0.000 1.169 617 P CA 2.089 65.065 63.100 -0.207 0.000 0.908 617 P CB -0.440 31.195 31.700 -0.109 0.000 0.791 618 D N -0.933 119.408 120.400 -0.098 0.000 2.392 618 D HA -0.058 4.582 4.640 -0.000 0.000 0.228 618 D C 1.292 177.572 176.300 -0.033 0.000 1.003 618 D CA 0.448 54.423 54.000 -0.041 0.000 0.917 618 D CB -0.687 40.103 40.800 -0.017 0.000 0.890 618 D HN 0.160 nan 8.370 nan 0.000 0.532 619 V N -0.983 118.890 119.914 -0.067 0.000 3.635 619 V HA 0.131 4.251 4.120 -0.000 0.000 0.266 619 V C 2.096 178.214 176.094 0.039 0.000 1.316 619 V CA -0.290 62.004 62.300 -0.010 0.000 1.060 619 V CB -0.242 31.583 31.823 0.002 0.000 0.820 619 V HN 0.009 nan 8.190 nan 0.000 0.447 620 R N 1.159 121.650 120.500 -0.014 0.000 2.185 620 R HA -0.206 4.134 4.340 -0.000 0.000 0.247 620 R C 1.686 178.062 176.300 0.127 0.000 1.159 620 R CA 1.959 58.062 56.100 0.006 0.000 0.988 620 R CB -0.287 29.969 30.300 -0.073 0.000 0.871 620 R HN 0.559 nan 8.270 nan 0.000 0.458 621 D N -0.040 120.445 120.400 0.141 0.000 2.162 621 D HA -0.030 4.610 4.640 -0.000 0.000 0.203 621 D C 0.644 177.118 176.300 0.289 0.000 0.967 621 D CA 0.695 54.815 54.000 0.200 0.000 0.840 621 D CB -0.107 40.753 40.800 0.100 0.000 0.972 621 D HN -0.073 nan 8.370 nan 0.000 0.482 622 S N -0.191 115.639 115.700 0.218 0.000 2.528 622 S HA 0.311 4.781 4.470 -0.000 0.000 0.277 622 S C -0.775 173.981 174.600 0.261 0.000 1.297 622 S CA -0.568 57.712 58.200 0.133 0.000 1.052 622 S CB -0.093 63.157 63.200 0.084 0.000 0.917 622 S HN 0.187 nan 8.310 nan 0.000 0.492 623 Y N 1.367 121.668 120.300 0.002 0.000 2.597 623 Y HA 0.831 5.381 4.550 -0.000 0.000 0.340 623 Y C -0.572 175.242 175.900 -0.142 0.000 1.097 623 Y CA -1.383 56.597 58.100 -0.199 0.000 1.037 623 Y CB 0.640 38.650 38.460 -0.750 0.000 1.305 623 Y HN 0.613 nan 8.280 nan 0.000 0.463 624 A N 2.509 125.368 122.820 0.065 0.000 2.309 624 A HA 0.859 5.178 4.320 -0.000 0.000 0.317 624 A C -1.430 176.234 177.584 0.134 0.000 1.134 624 A CA -1.125 50.976 52.037 0.106 0.000 0.866 624 A CB 1.136 20.290 19.000 0.256 0.000 1.329 624 A HN 0.816 nan 8.150 nan 0.000 0.477 625 L N 0.685 121.995 121.223 0.145 0.000 2.334 625 L HA 0.526 4.866 4.340 -0.000 0.000 0.275 625 L C 0.847 177.763 176.870 0.076 0.000 1.036 625 L CA -0.590 54.298 54.840 0.079 0.000 0.807 625 L CB 1.972 44.085 42.059 0.090 0.000 1.231 625 L HN 0.930 nan 8.230 nan 0.000 0.438 626 T N -1.784 112.757 114.554 -0.021 0.000 2.927 626 T HA 0.269 4.619 4.350 -0.000 0.000 0.281 626 T C 1.250 175.975 174.700 0.041 0.000 0.998 626 T CA -0.193 61.896 62.100 -0.019 0.000 1.019 626 T CB 1.564 70.385 68.868 -0.077 0.000 1.061 626 T HN 0.703 nan 8.240 nan 0.000 0.518 627 G N 0.464 109.299 108.800 0.059 0.000 2.564 627 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.216 627 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.216 627 G C 0.527 175.433 174.900 0.010 0.000 1.124 627 G CA 0.801 45.925 45.100 0.039 0.000 0.764 627 G HN 0.953 nan 8.290 nan 0.000 0.550 628 D N -1.353 119.048 120.400 0.001 0.000 2.571 628 D HA 0.156 4.796 4.640 -0.000 0.000 0.239 628 D C 0.220 176.438 176.300 -0.137 0.000 1.267 628 D CA -0.425 53.552 54.000 -0.038 0.000 0.823 628 D CB -0.008 40.800 40.800 0.012 0.000 1.056 628 D HN 0.045 nan 8.370 nan 0.000 0.494 629 D N 0.343 120.688 120.400 -0.092 0.000 2.911 629 D HA -0.204 4.436 4.640 -0.000 0.000 0.227 629 D C -0.273 175.901 176.300 -0.210 0.000 1.164 629 D CA 0.794 54.721 54.000 -0.122 0.000 0.782 629 D CB -1.518 39.214 40.800 -0.114 0.000 1.094 629 D HN 0.536 nan 8.370 nan 0.000 0.425 630 H N 0.437 119.438 119.070 -0.115 0.000 2.607 630 H HA 0.308 4.864 4.556 -0.000 0.000 0.367 630 H C 1.129 176.310 175.328 -0.245 0.000 1.181 630 H CA 0.225 56.176 56.048 -0.162 0.000 1.402 630 H CB 0.843 30.523 29.762 -0.137 0.000 1.474 630 H HN -0.024 nan 8.280 nan 0.000 0.596 631 K N 1.416 121.676 120.400 -0.232 0.000 2.183 631 K HA 0.294 4.614 4.320 -0.000 0.000 0.274 631 K C -0.706 175.596 176.600 -0.497 0.000 1.009 631 K CA -0.699 55.266 56.287 -0.536 0.000 0.888 631 K CB 1.587 33.388 32.500 -1.165 0.000 1.078 631 K HN 0.194 nan 8.250 nan 0.000 0.459 632 V N 3.232 122.906 119.914 -0.400 0.000 2.339 632 V HA 0.133 4.252 4.120 -0.000 0.000 0.261 632 V C -0.505 175.445 176.094 -0.241 0.000 1.058 632 V CA -0.995 61.121 62.300 -0.306 0.000 0.897 632 V CB -0.625 31.015 31.823 -0.306 0.000 1.052 632 V HN 0.642 nan 8.190 nan 0.000 0.480 633 W N 3.794 125.131 121.300 0.061 0.000 2.381 633 W HA 0.507 5.167 4.660 -0.000 0.000 0.321 633 W C 1.312 177.899 176.519 0.113 0.000 1.407 633 W CA 0.966 58.377 57.345 0.110 0.000 1.274 633 W CB 0.329 29.829 29.460 0.066 0.000 1.310 633 W HN 0.920 nan 8.180 nan 0.000 0.551 634 G N 1.066 110.071 108.800 0.342 0.000 2.179 634 G HA2 0.002 3.962 3.960 -0.000 0.000 0.220 634 G HA3 0.002 3.962 3.960 -0.000 0.000 0.220 634 G C -0.094 174.918 174.900 0.186 0.000 0.990 634 G CA -0.434 44.816 45.100 0.250 0.000 0.646 634 G HN 0.948 nan 8.290 nan 0.000 0.517 635 A N -0.774 122.135 122.820 0.148 0.000 2.311 635 A HA 1.105 5.425 4.320 -0.000 0.000 0.334 635 A C 0.415 178.048 177.584 0.081 0.000 1.139 635 A CA 1.027 53.141 52.037 0.127 0.000 0.830 635 A CB 1.309 20.399 19.000 0.151 0.000 1.234 635 A HN 1.822 nan 8.150 nan 0.000 0.483 636 T N -1.457 113.137 114.554 0.066 0.000 2.907 636 T HA 0.841 5.191 4.350 -0.000 0.000 0.290 636 T C 0.342 175.047 174.700 0.010 0.000 1.066 636 T CA 1.112 63.216 62.100 0.008 0.000 1.012 636 T CB -0.031 68.833 68.868 -0.006 0.000 1.184 636 T HN 2.749 nan 8.240 nan 0.000 0.522 651 K N 0.072 120.495 120.400 0.038 0.000 2.344 651 K HA 0.578 4.898 4.320 -0.000 0.000 0.260 651 K C -0.029 176.644 176.600 0.120 0.000 0.988 651 K CA 0.191 56.546 56.287 0.114 0.000 0.909 651 K CB -0.340 32.212 32.500 0.086 0.000 0.968 651 K HN 0.731 nan 8.250 nan 0.000 0.505 652 F N 1.150 121.076 119.950 -0.041 0.000 2.440 652 F HA 0.108 4.635 4.527 -0.000 0.000 0.323 652 F C 2.148 177.925 175.800 -0.039 0.000 1.192 652 F CA -0.062 57.910 58.000 -0.047 0.000 1.252 652 F CB 0.780 39.744 39.000 -0.060 0.000 1.214 652 F HN 0.817 nan 8.300 nan 0.000 0.578 653 N N 0.335 119.106 118.700 0.118 0.000 2.250 653 N HA -0.125 4.614 4.740 -0.000 0.000 0.181 653 N C 0.380 175.944 175.510 0.089 0.000 1.017 653 N CA 0.406 53.496 53.050 0.067 0.000 0.866 653 N CB 0.121 38.622 38.487 0.024 0.000 0.985 653 N HN 0.300 nan 8.380 nan 0.000 0.429 654 V N 2.330 122.326 119.914 0.137 0.000 2.673 654 V HA 0.040 4.159 4.120 -0.000 0.000 0.303 654 V C -0.266 175.847 176.094 0.033 0.000 1.046 654 V CA 0.115 62.456 62.300 0.069 0.000 1.126 654 V CB 0.375 32.228 31.823 0.051 0.000 0.934 654 V HN 0.145 nan 8.190 nan 0.000 0.487 655 K N 4.181 124.587 120.400 0.009 0.000 2.206 655 K HA 0.447 4.767 4.320 -0.000 0.000 0.264 655 K C 0.493 177.084 176.600 -0.015 0.000 0.967 655 K CA 0.129 56.421 56.287 0.008 0.000 0.844 655 K CB 1.697 34.207 32.500 0.017 0.000 1.099 655 K HN 0.832 nan 8.250 nan 0.000 0.441 656 T N -1.001 113.545 114.554 -0.013 0.000 3.004 656 T HA 0.025 4.375 4.350 -0.000 0.000 0.266 656 T C 0.895 175.540 174.700 -0.091 0.000 0.986 656 T CA -0.400 61.656 62.100 -0.073 0.000 0.902 656 T CB -0.164 68.623 68.868 -0.134 0.000 1.118 656 T HN 0.849 nan 8.240 nan 0.000 0.522 657 R N -0.034 120.466 120.500 0.001 0.000 3.989 657 R HA -0.198 4.142 4.340 -0.000 0.000 0.335 657 R C -0.238 175.809 176.300 -0.422 0.000 1.223 657 R CA 1.568 57.667 56.100 -0.002 0.000 0.962 657 R CB -3.036 27.266 30.300 0.002 0.000 1.393 657 R HN 0.507 nan 8.270 nan 0.000 0.554 658 T N -0.823 113.315 114.554 -0.694 0.000 2.843 658 T HA 0.389 4.739 4.350 -0.000 0.000 0.302 658 T C -1.402 172.891 174.700 -0.679 0.000 1.232 658 T CA -0.581 60.956 62.100 -0.938 0.000 1.009 658 T CB 1.899 70.536 68.868 -0.386 0.000 1.254 658 T HN 0.222 nan 8.240 nan 0.000 0.504 659 D N 1.197 121.366 120.400 -0.384 0.000 2.344 659 D HA 0.627 5.267 4.640 -0.000 0.000 0.244 659 D C -0.396 175.848 176.300 -0.093 0.000 1.134 659 D CA 0.192 54.118 54.000 -0.122 0.000 0.930 659 D CB 0.815 41.637 40.800 0.037 0.000 1.175 659 D HN 0.324 nan 8.370 nan 0.000 0.437 660 L N 0.101 121.297 121.223 -0.046 0.000 2.415 660 L HA 0.418 4.758 4.340 -0.000 0.000 0.256 660 L C -0.297 176.661 176.870 0.148 0.000 1.010 660 L CA -0.598 54.247 54.840 0.007 0.000 0.826 660 L CB 2.522 44.534 42.059 -0.078 0.000 1.405 660 L HN 0.217 nan 8.230 nan 0.000 0.410 661 T N 2.324 116.997 114.554 0.199 0.000 2.855 661 T HA 0.672 5.022 4.350 -0.000 0.000 0.281 661 T C -0.465 174.346 174.700 0.185 0.000 1.007 661 T CA -0.399 61.862 62.100 0.267 0.000 1.009 661 T CB 1.463 70.509 68.868 0.297 0.000 0.983 661 T HN 0.518 nan 8.240 nan 0.000 0.455 662 I N 0.907 121.619 120.570 0.237 0.000 2.460 662 I HA 0.816 4.986 4.170 -0.000 0.000 0.298 662 I C -1.583 174.679 176.117 0.241 0.000 0.989 662 I CA -1.166 60.318 61.300 0.306 0.000 1.173 662 I CB 1.170 39.484 38.000 0.523 0.000 1.338 662 I HN 0.500 nan 8.210 nan 0.000 0.456 663 L N 6.139 127.425 121.223 0.106 0.000 2.505 663 L HA 0.521 4.861 4.340 -0.000 0.000 0.266 663 L C -2.609 173.974 176.870 -0.478 0.000 0.954 663 L CA -1.648 53.128 54.840 -0.106 0.000 0.852 663 L CB 2.433 44.463 42.059 -0.049 0.000 1.282 663 L HN 0.446 nan 8.230 nan 0.000 0.403 664 P HA 0.160 nan 4.420 nan 0.000 0.271 664 P C -0.937 176.108 177.300 -0.425 0.000 1.216 664 P CA -0.253 62.202 63.100 -1.076 0.000 0.776 664 P CB 0.938 32.158 31.700 -0.800 0.000 0.881 665 V N -0.486 119.237 119.914 -0.318 0.000 2.769 665 V HA 0.827 4.947 4.120 -0.000 0.000 0.312 665 V C 0.667 176.690 176.094 -0.118 0.000 1.061 665 V CA -0.530 61.673 62.300 -0.162 0.000 0.931 665 V CB 1.476 33.214 31.823 -0.141 0.000 1.010 665 V HN 0.495 nan 8.190 nan 0.000 0.433 666 A N 1.471 124.241 122.820 -0.084 0.000 2.167 666 A HA 0.511 4.831 4.320 -0.000 0.000 0.208 666 A C 0.493 178.026 177.584 -0.086 0.000 1.198 666 A CA 0.871 52.873 52.037 -0.060 0.000 0.863 666 A CB -0.159 18.826 19.000 -0.024 0.000 0.904 666 A HN 1.007 nan 8.150 nan 0.000 0.484 667 D N -2.602 117.702 120.400 -0.161 0.000 2.798 667 D HA 0.382 5.022 4.640 -0.000 0.000 0.265 667 D C -2.019 173.952 176.300 -0.548 0.000 1.223 667 D CA -0.004 53.793 54.000 -0.338 0.000 0.743 667 D CB 1.564 42.152 40.800 -0.353 0.000 1.276 667 D HN 0.115 nan 8.370 nan 0.000 0.421 668 V N 1.370 120.770 119.914 -0.856 0.000 2.777 668 V HA 0.566 4.686 4.120 -0.000 0.000 0.306 668 V C -0.988 174.518 176.094 -0.980 0.000 1.112 668 V CA -0.763 61.046 62.300 -0.818 0.000 0.917 668 V CB 1.760 33.148 31.823 -0.725 0.000 1.018 668 V HN 0.417 nan 8.190 nan 0.000 0.426 669 F N 2.576 122.383 119.950 -0.238 0.000 2.434 669 F HA 0.497 5.024 4.527 -0.000 0.000 0.355 669 F C 0.246 175.993 175.800 -0.088 0.000 1.115 669 F CA -0.622 57.346 58.000 -0.053 0.000 1.010 669 F CB 1.005 40.007 39.000 0.002 0.000 1.234 669 F HN 0.399 nan 8.300 nan 0.000 0.439 670 W N 3.516 124.911 121.300 0.158 0.000 2.148 670 W HA 0.303 4.963 4.660 -0.000 0.000 0.347 670 W C 0.655 177.263 176.519 0.149 0.000 1.288 670 W CA -0.281 57.149 57.345 0.141 0.000 1.252 670 W CB 0.728 30.249 29.460 0.102 0.000 1.156 670 W HN 0.478 nan 8.180 nan 0.000 0.580 671 R N 0.612 121.315 120.500 0.338 0.000 2.944 671 R HA 0.444 4.784 4.340 -0.000 0.000 0.233 671 R C 1.152 177.586 176.300 0.223 0.000 1.346 671 R CA -0.254 55.989 56.100 0.239 0.000 1.082 671 R CB 0.837 31.267 30.300 0.216 0.000 1.434 671 R HN 0.520 nan 8.270 nan 0.000 0.510 672 A N 0.739 123.652 122.820 0.154 0.000 2.024 672 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 672 A C 0.926 178.577 177.584 0.113 0.000 1.164 672 A CA 2.147 54.253 52.037 0.114 0.000 0.643 672 A CB -0.428 18.620 19.000 0.081 0.000 0.806 672 A HN 0.773 nan 8.150 nan 0.000 0.451 673 D N -3.509 116.977 120.400 0.143 0.000 2.398 673 D HA 0.330 4.970 4.640 -0.000 0.000 0.210 673 D C 1.116 177.514 176.300 0.163 0.000 1.094 673 D CA 0.851 54.931 54.000 0.133 0.000 0.839 673 D CB -0.299 40.582 40.800 0.135 0.000 0.963 673 D HN 0.745 nan 8.370 nan 0.000 0.506 674 G N 0.411 109.343 108.800 0.222 0.000 2.176 674 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.232 674 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.232 674 G C 0.430 175.581 174.900 0.419 0.000 0.986 674 G CA 0.316 45.596 45.100 0.299 0.000 0.643 674 G HN 0.799 nan 8.290 nan 0.000 0.522 675 S N -0.131 115.748 115.700 0.298 0.000 2.645 675 S HA 0.850 5.320 4.470 -0.000 0.000 0.266 675 S C 0.143 174.814 174.600 0.118 0.000 1.258 675 S CA 0.743 59.054 58.200 0.185 0.000 0.990 675 S CB 2.081 65.332 63.200 0.085 0.000 0.967 675 S HN 2.029 nan 8.310 nan 0.000 0.556 676 A N 1.289 124.051 122.820 -0.097 0.000 2.427 676 A HA 0.525 4.845 4.320 -0.000 0.000 0.298 676 A C -1.125 176.405 177.584 -0.090 0.000 1.036 676 A CA -0.919 50.976 52.037 -0.236 0.000 0.701 676 A CB 0.955 19.517 19.000 -0.730 0.000 1.250 676 A HN 0.842 nan 8.150 nan 0.000 0.412 677 D N 2.541 122.978 120.400 0.062 0.000 2.342 677 D HA 0.292 4.932 4.640 -0.000 0.000 0.260 677 D C -0.264 176.079 176.300 0.071 0.000 1.278 677 D CA 0.495 54.570 54.000 0.126 0.000 0.910 677 D CB 1.105 42.011 40.800 0.176 0.000 1.079 677 D HN 0.159 nan 8.370 nan 0.000 0.496 678 V N 2.273 122.176 119.914 -0.018 0.000 2.398 678 V HA 0.029 4.149 4.120 -0.000 0.000 0.286 678 V C 0.606 176.716 176.094 0.026 0.000 1.026 678 V CA -0.893 61.401 62.300 -0.009 0.000 0.868 678 V CB 1.957 33.824 31.823 0.074 0.000 0.982 678 V HN 0.364 nan 8.190 nan 0.000 0.443 679 D N 4.149 124.574 120.400 0.041 0.000 2.597 679 D HA 0.074 4.714 4.640 -0.000 0.000 0.228 679 D C 0.063 176.377 176.300 0.022 0.000 1.120 679 D CA 0.241 54.280 54.000 0.066 0.000 1.083 679 D CB 0.186 41.046 40.800 0.099 0.000 1.116 679 D HN 0.273 nan 8.370 nan 0.000 0.487 680 V N 2.490 122.426 119.914 0.037 0.000 2.637 680 V HA 0.176 4.296 4.120 -0.000 0.000 0.296 680 V C 0.802 176.934 176.094 0.063 0.000 1.046 680 V CA -0.373 61.957 62.300 0.051 0.000 1.066 680 V CB 1.294 33.185 31.823 0.113 0.000 0.968 680 V HN 0.300 nan 8.190 nan 0.000 0.483 681 V N 1.491 121.437 119.914 0.054 0.000 3.046 681 V HA 0.689 4.809 4.120 -0.000 0.000 0.316 681 V C -1.360 174.898 176.094 0.273 0.000 1.104 681 V CA -1.164 61.202 62.300 0.110 0.000 1.006 681 V CB 2.100 33.940 31.823 0.027 0.000 1.058 681 V HN 0.733 nan 8.190 nan 0.000 0.440 682 W N 3.228 124.495 121.300 -0.055 0.000 2.335 682 W HA 0.635 5.295 4.660 -0.000 0.000 0.307 682 W C 0.142 176.639 176.519 -0.037 0.000 1.117 682 W CA -0.751 56.571 57.345 -0.039 0.000 1.228 682 W CB 0.690 30.141 29.460 -0.015 0.000 1.240 682 W HN 0.954 nan 8.180 nan 0.000 0.468 683 N N 1.117 119.909 118.700 0.154 0.000 2.643 683 N HA 0.412 5.152 4.740 -0.000 0.000 0.305 683 N C -0.544 175.040 175.510 0.123 0.000 1.283 683 N CA -0.482 52.633 53.050 0.108 0.000 0.946 683 N CB 0.935 39.466 38.487 0.073 0.000 1.149 683 N HN 0.215 nan 8.380 nan 0.000 0.600 687 A N 0.015 122.864 122.820 0.049 0.000 2.586 687 A HA 0.419 4.739 4.320 -0.000 0.000 0.231 687 A C 0.366 177.974 177.584 0.040 0.000 1.055 687 A CA 0.097 52.172 52.037 0.064 0.000 0.756 687 A CB -0.253 18.779 19.000 0.054 0.000 0.988 687 A HN 0.355 nan 8.150 nan 0.000 0.509 688 V N 2.115 122.056 119.914 0.044 0.000 2.465 688 V HA 0.513 4.633 4.120 -0.000 0.000 0.279 688 V C 0.875 176.988 176.094 0.031 0.000 1.045 688 V CA 0.184 62.480 62.300 -0.007 0.000 0.938 688 V CB 0.778 32.552 31.823 -0.081 0.000 0.986 688 V HN 1.175 nan 8.190 nan 0.000 0.467 689 A N 3.816 126.642 122.820 0.011 0.000 2.281 689 A HA 0.962 5.282 4.320 -0.000 0.000 0.329 689 A C 0.606 178.181 177.584 -0.014 0.000 1.122 689 A CA 0.164 52.204 52.037 0.005 0.000 0.850 689 A CB 0.800 19.800 19.000 0.001 0.000 1.207 689 A HN 2.103 nan 8.150 nan 0.000 0.495 690 G N -0.611 108.142 108.800 -0.078 0.000 2.796 690 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.571 690 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.571 690 G C -0.142 174.601 174.900 -0.260 0.000 1.370 690 G CA 0.296 45.312 45.100 -0.141 0.000 0.856 690 G HN 0.888 nan 8.290 nan 0.000 0.538 691 Q N -0.722 118.912 119.800 -0.276 0.000 2.118 691 Q HA 0.214 4.554 4.340 -0.000 0.000 0.219 691 Q C 2.182 178.102 176.000 -0.133 0.000 0.794 691 Q CA 0.624 56.170 55.803 -0.428 0.000 1.035 691 Q CB 0.645 29.029 28.738 -0.590 0.000 1.177 691 Q HN 0.982 nan 8.270 nan 0.000 0.478 692 S N -0.454 115.209 115.700 -0.061 0.000 2.595 692 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 692 S C 1.714 176.303 174.600 -0.018 0.000 0.974 692 S CA 1.004 59.203 58.200 -0.002 0.000 0.942 692 S CB -0.074 63.162 63.200 0.060 0.000 0.766 692 S HN 0.284 nan 8.310 nan 0.000 0.536 693 S N 0.191 115.816 115.700 -0.126 0.000 2.548 693 S HA 0.163 4.633 4.470 -0.000 0.000 0.215 693 S C 1.665 176.136 174.600 -0.215 0.000 0.976 693 S CA 0.338 58.269 58.200 -0.449 0.000 0.908 693 S CB -0.461 62.110 63.200 -1.049 0.000 0.781 693 S HN 0.398 nan 8.310 nan 0.000 0.519 694 S N 2.960 118.662 115.700 0.002 0.000 2.393 694 S HA -0.179 4.291 4.470 -0.000 0.000 0.235 694 S C 1.702 176.282 174.600 -0.032 0.000 1.061 694 S CA 2.068 60.300 58.200 0.054 0.000 1.129 694 S CB -0.757 62.499 63.200 0.093 0.000 1.011 694 S HN 0.624 nan 8.310 nan 0.000 0.436 695 I N 1.625 122.177 120.570 -0.031 0.000 2.091 695 I HA -0.334 3.836 4.170 -0.000 0.000 0.240 695 I C 2.676 178.726 176.117 -0.112 0.000 1.046 695 I CA 1.658 62.915 61.300 -0.072 0.000 1.306 695 I CB -0.737 37.242 38.000 -0.035 0.000 1.018 695 I HN 0.334 nan 8.210 nan 0.000 0.404 696 A N 0.601 123.403 122.820 -0.030 0.000 2.015 696 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 696 A C 2.289 179.854 177.584 -0.032 0.000 1.163 696 A CA 1.092 53.157 52.037 0.047 0.000 0.646 696 A CB -0.582 18.611 19.000 0.322 0.000 0.806 696 A HN 0.414 nan 8.150 nan 0.000 0.448 697 L N -0.998 120.155 121.223 -0.117 0.000 2.023 697 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 697 L C 3.085 179.876 176.870 -0.132 0.000 1.073 697 L CA 0.901 55.653 54.840 -0.147 0.000 0.745 697 L CB -0.968 40.949 42.059 -0.237 0.000 0.900 697 L HN 0.386 nan 8.230 nan 0.000 0.435 698 A N 1.089 123.835 122.820 -0.123 0.000 1.848 698 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 698 A C 2.263 179.763 177.584 -0.141 0.000 1.220 698 A CA 2.010 53.978 52.037 -0.116 0.000 0.645 698 A CB -1.162 17.778 19.000 -0.100 0.000 0.842 698 A HN 0.331 nan 8.150 nan 0.000 0.451 699 L N -1.030 120.082 121.223 -0.184 0.000 1.991 699 L HA -0.342 3.998 4.340 -0.000 0.000 0.221 699 L C 3.025 179.769 176.870 -0.211 0.000 1.079 699 L CA 1.824 56.522 54.840 -0.237 0.000 0.778 699 L CB -0.858 41.005 42.059 -0.327 0.000 0.893 699 L HN 0.523 nan 8.230 nan 0.000 0.437 700 A N -0.616 122.114 122.820 -0.150 0.000 2.125 700 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 700 A C 2.347 179.858 177.584 -0.122 0.000 1.156 700 A CA 1.841 53.803 52.037 -0.126 0.000 0.671 700 A CB -0.463 18.495 19.000 -0.069 0.000 0.794 700 A HN 0.589 nan 8.150 nan 0.000 0.459 701 S N -1.273 114.353 115.700 -0.124 0.000 2.524 701 S HA 0.079 4.549 4.470 -0.000 0.000 0.215 701 S C 1.309 175.848 174.600 -0.102 0.000 0.986 701 S CA 0.838 58.970 58.200 -0.113 0.000 0.911 701 S CB -0.154 62.973 63.200 -0.121 0.000 0.805 701 S HN 0.640 nan 8.310 nan 0.000 0.501 702 S N 0.554 116.182 115.700 -0.119 0.000 2.559 702 S HA 0.480 4.950 4.470 -0.000 0.000 0.226 702 S C 0.137 174.657 174.600 -0.134 0.000 1.030 702 S CA -0.613 57.527 58.200 -0.099 0.000 0.956 702 S CB -0.178 62.980 63.200 -0.070 0.000 0.900 702 S HN 0.403 nan 8.310 nan 0.000 0.510 703 L N 1.964 123.045 121.223 -0.237 0.000 2.331 703 L HA 0.498 4.838 4.340 -0.000 0.000 0.275 703 L C -2.283 174.431 176.870 -0.261 0.000 1.022 703 L CA -2.477 52.127 54.840 -0.393 0.000 0.812 703 L CB 1.318 42.846 42.059 -0.885 0.000 1.257 703 L HN -0.138 nan 8.230 nan 0.000 0.435 704 P HA 0.082 nan 4.420 nan 0.000 0.256 704 P C -0.862 176.604 177.300 0.275 0.000 1.335 704 P CA 0.468 63.644 63.100 0.127 0.000 0.808 704 P CB -0.313 31.537 31.700 0.250 0.000 1.305 705 F N -4.381 115.592 119.950 0.038 0.000 2.745 705 F HA 0.616 5.143 4.527 -0.000 0.000 0.316 705 F C -1.178 174.691 175.800 0.115 0.000 1.155 705 F CA -1.800 56.252 58.000 0.087 0.000 0.937 705 F CB 0.787 39.843 39.000 0.093 0.000 1.361 705 F HN -0.523 nan 8.300 nan 0.000 0.472 706 V N 1.946 122.156 119.914 0.494 0.000 2.311 706 V HA 0.395 4.515 4.120 -0.000 0.000 0.275 706 V C -2.390 174.150 176.094 0.744 0.000 1.022 706 V CA -1.926 60.659 62.300 0.476 0.000 0.830 706 V CB 0.647 32.701 31.823 0.385 0.000 1.012 706 V HN 0.490 nan 8.190 nan 0.000 0.452 707 P HA 0.114 nan 4.420 nan 0.000 0.266 707 P C -0.237 177.231 177.300 0.280 0.000 1.195 707 P CA -0.107 63.262 63.100 0.448 0.000 0.768 707 P CB 0.479 32.448 31.700 0.449 0.000 0.838 708 K N 2.071 122.403 120.400 -0.114 0.000 2.480 708 K HA 0.532 4.851 4.320 -0.000 0.000 0.241 708 K C -0.030 176.476 176.600 -0.156 0.000 1.261 708 K CA -0.066 55.922 56.287 -0.499 0.000 1.193 708 K CB -0.310 31.707 32.500 -0.805 0.000 1.598 708 K HN 0.522 nan 8.250 nan 0.000 0.278 709 A N 0.334 123.132 122.820 -0.037 0.000 2.522 709 A HA 0.705 5.025 4.320 -0.000 0.000 0.291 709 A C -1.811 175.623 177.584 -0.250 0.000 1.039 709 A CA -0.844 51.086 52.037 -0.177 0.000 0.643 709 A CB 0.888 19.665 19.000 -0.372 0.000 1.310 709 A HN 0.319 nan 8.150 nan 0.000 0.436 710 A N 0.052 122.677 122.820 -0.325 0.000 2.331 710 A HA 0.802 5.122 4.320 -0.000 0.000 0.320 710 A C -1.469 175.891 177.584 -0.372 0.000 1.138 710 A CA -0.291 51.620 52.037 -0.209 0.000 0.790 710 A CB 0.513 19.481 19.000 -0.053 0.000 1.206 710 A HN 1.039 nan 8.150 nan 0.000 0.470 711 Y N 0.113 120.478 120.300 0.108 0.000 2.468 711 Y HA 0.771 5.321 4.550 -0.000 0.000 0.342 711 Y C 0.631 176.599 175.900 0.114 0.000 1.021 711 Y CA -0.315 57.826 58.100 0.069 0.000 1.079 711 Y CB 2.721 41.217 38.460 0.060 0.000 1.226 711 Y HN 0.675 nan 8.280 nan 0.000 0.460 712 T N 1.010 115.702 114.554 0.230 0.000 3.012 712 T HA 0.704 5.053 4.350 -0.000 0.000 0.330 712 T C -1.039 173.727 174.700 0.110 0.000 1.321 712 T CA -0.129 62.070 62.100 0.166 0.000 1.067 712 T CB 1.135 70.087 68.868 0.140 0.000 1.235 712 T HN 1.238 nan 8.240 nan 0.000 0.479 713 G N 2.224 111.069 108.800 0.074 0.000 2.326 713 G HA2 0.291 4.251 3.960 -0.000 0.000 0.299 713 G HA3 0.291 4.251 3.960 -0.000 0.000 0.299 713 G C -0.321 174.590 174.900 0.018 0.000 1.643 713 G CA -0.449 44.674 45.100 0.040 0.000 0.916 713 G HN 1.026 nan 8.290 nan 0.000 0.700 714 C N 1.034 120.332 119.300 -0.004 0.000 2.553 714 C HA 0.777 5.236 4.460 -0.000 0.000 0.345 714 C C 0.795 175.777 174.990 -0.013 0.000 1.369 714 C CA -0.343 58.661 59.018 -0.024 0.000 2.447 714 C CB 0.332 28.042 27.740 -0.051 0.000 2.358 714 C HN 0.700 nan 8.230 nan 0.000 0.676 715 L N 1.548 122.763 121.223 -0.013 0.000 2.376 715 L HA 0.369 4.708 4.340 -0.000 0.000 0.275 715 L C -0.070 176.795 176.870 -0.008 0.000 0.987 715 L CA 0.269 55.107 54.840 -0.003 0.000 0.828 715 L CB 1.675 43.741 42.059 0.011 0.000 1.249 715 L HN 0.709 nan 8.230 nan 0.000 0.409 716 S N 2.652 118.346 115.700 -0.009 0.000 2.457 716 S HA 0.635 5.105 4.470 -0.000 0.000 0.216 716 S C 0.595 175.192 174.600 -0.004 0.000 1.392 716 S CA 0.300 58.494 58.200 -0.010 0.000 1.102 716 S CB 0.230 63.422 63.200 -0.015 0.000 1.114 716 S HN 1.031 nan 8.310 nan 0.000 0.484 717 G N 3.405 112.205 108.800 -0.000 0.000 2.609 717 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.288 717 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.288 717 G C 0.895 175.796 174.900 0.001 0.000 1.211 717 G CA 0.547 45.648 45.100 0.002 0.000 0.963 717 G HN 0.922 nan 8.290 nan 0.000 0.541 718 T N 1.346 115.900 114.554 0.000 0.000 3.069 718 T HA 0.303 4.653 4.350 -0.000 0.000 0.252 718 T C 0.671 175.371 174.700 0.000 0.000 1.053 718 T CA 0.837 62.937 62.100 0.000 0.000 0.964 718 T CB -0.502 68.368 68.868 0.003 0.000 1.005 718 T HN 0.457 nan 8.240 nan 0.000 0.532 719 N N 0.946 119.646 118.700 -0.000 0.000 2.422 719 N HA 0.405 5.145 4.740 -0.000 0.000 0.266 719 N C -0.836 174.673 175.510 -0.002 0.000 1.007 719 N CA -0.600 52.450 53.050 -0.000 0.000 0.941 719 N CB 1.799 40.285 38.487 -0.002 0.000 1.115 719 N HN 0.017 nan 8.380 nan 0.000 0.492 720 V N 2.447 122.362 119.914 0.001 0.000 2.637 720 V HA 0.042 4.162 4.120 -0.000 0.000 0.296 720 V C 0.276 176.368 176.094 -0.003 0.000 1.046 720 V CA 0.046 62.347 62.300 0.002 0.000 1.066 720 V CB 0.820 32.649 31.823 0.010 0.000 0.968 720 V HN 0.652 nan 8.190 nan 0.000 0.483 721 Q N 5.503 125.298 119.800 -0.008 0.000 2.337 721 Q HA 0.443 4.783 4.340 -0.000 0.000 0.266 721 Q C -2.545 173.446 176.000 -0.015 0.000 1.023 721 Q CA -1.874 53.919 55.803 -0.016 0.000 0.829 721 Q CB 2.523 31.245 28.738 -0.026 0.000 1.306 721 Q HN 0.530 nan 8.270 nan 0.000 0.449 722 P HA 0.119 nan 4.420 nan 0.000 0.279 722 P C -1.004 176.276 177.300 -0.033 0.000 1.239 722 P CA -0.164 62.923 63.100 -0.022 0.000 0.789 722 P CB 1.194 32.877 31.700 -0.029 0.000 0.933 723 V N 2.483 122.382 119.914 -0.026 0.000 2.919 723 V HA 0.291 4.411 4.120 -0.000 0.000 0.316 723 V C 0.064 176.113 176.094 -0.076 0.000 1.077 723 V CA -0.876 61.407 62.300 -0.028 0.000 0.977 723 V CB 2.103 33.941 31.823 0.025 0.000 1.039 723 V HN 0.548 nan 8.190 nan 0.000 0.441 724 Q N 1.713 121.422 119.800 -0.151 0.000 2.256 724 Q HA 0.388 4.727 4.340 -0.000 0.000 0.232 724 Q C -0.626 175.191 176.000 -0.304 0.000 0.965 724 Q CA -0.161 55.370 55.803 -0.453 0.000 0.908 724 Q CB 0.678 28.913 28.738 -0.837 0.000 1.209 724 Q HN 0.743 nan 8.270 nan 0.000 0.489 725 F N -1.120 118.849 119.950 0.031 0.000 2.844 725 F HA -0.218 4.308 4.527 -0.000 0.000 0.288 725 F C 1.141 176.953 175.800 0.020 0.000 0.732 725 F CA 0.589 58.621 58.000 0.054 0.000 1.378 725 F CB -2.130 36.955 39.000 0.141 0.000 1.597 725 F HN 0.787 nan 8.300 nan 0.000 0.376 726 G N 0.137 108.989 108.800 0.087 0.000 2.440 726 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 726 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 726 G C 1.582 176.489 174.900 0.011 0.000 1.154 726 G CA 1.125 46.251 45.100 0.043 0.000 0.767 726 G HN 0.504 nan 8.290 nan 0.000 0.552 727 N N 0.216 118.924 118.700 0.013 0.000 2.058 727 N HA -0.101 4.639 4.740 -0.000 0.000 0.191 727 N C 2.285 177.757 175.510 -0.063 0.000 1.037 727 N CA 1.431 54.465 53.050 -0.026 0.000 0.848 727 N CB -0.201 38.283 38.487 -0.004 0.000 1.021 727 N HN 0.237 nan 8.380 nan 0.000 0.422 728 L N 2.018 123.240 121.223 -0.002 0.000 2.079 728 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 728 L C 2.075 178.889 176.870 -0.094 0.000 1.081 728 L CA 1.700 56.492 54.840 -0.079 0.000 0.752 728 L CB -0.321 41.763 42.059 0.042 0.000 0.896 728 L HN 0.063 nan 8.230 nan 0.000 0.433 729 K N -0.706 119.690 120.400 -0.007 0.000 2.097 729 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 729 K C 2.143 178.684 176.600 -0.099 0.000 1.050 729 K CA 1.150 57.429 56.287 -0.013 0.000 0.938 729 K CB -0.402 32.129 32.500 0.050 0.000 0.718 729 K HN 0.471 nan 8.250 nan 0.000 0.442 730 A N 1.947 124.662 122.820 -0.175 0.000 1.892 730 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 730 A C 1.999 179.277 177.584 -0.509 0.000 1.188 730 A CA 1.413 53.209 52.037 -0.403 0.000 0.631 730 A CB -0.430 18.293 19.000 -0.461 0.000 0.822 730 A HN 0.164 nan 8.150 nan 0.000 0.447 731 R N -0.504 119.797 120.500 -0.330 0.000 2.113 731 R HA -0.235 4.105 4.340 -0.000 0.000 0.244 731 R C 2.452 178.717 176.300 -0.058 0.000 1.142 731 R CA 1.579 57.560 56.100 -0.199 0.000 0.953 731 R CB -1.060 29.066 30.300 -0.291 0.000 0.860 731 R HN 0.570 nan 8.270 nan 0.000 0.438 732 A N 1.222 124.017 122.820 -0.042 0.000 1.883 732 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 732 A C 2.466 180.064 177.584 0.023 0.000 1.186 732 A CA 2.058 54.112 52.037 0.029 0.000 0.624 732 A CB -0.666 18.348 19.000 0.023 0.000 0.822 732 A HN 0.415 nan 8.150 nan 0.000 0.444 733 A N -0.872 121.940 122.820 -0.013 0.000 1.858 733 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 733 A C 1.968 179.638 177.584 0.142 0.000 1.190 733 A CA 1.658 53.719 52.037 0.040 0.000 0.617 733 A CB -1.085 17.925 19.000 0.016 0.000 0.827 733 A HN 0.767 nan 8.150 nan 0.000 0.443 734 H N -1.119 117.957 119.070 0.010 0.000 2.457 734 H HA -0.046 4.510 4.556 -0.000 0.000 0.294 734 H C 2.114 177.456 175.328 0.024 0.000 1.064 734 H CA 0.924 56.980 56.048 0.012 0.000 1.330 734 H CB 0.160 29.926 29.762 0.007 0.000 1.395 734 H HN 0.421 nan 8.280 nan 0.000 0.541 735 K N 1.907 122.401 120.400 0.156 0.000 2.057 735 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 735 K C 1.531 178.176 176.600 0.075 0.000 1.049 735 K CA 1.390 57.741 56.287 0.106 0.000 0.931 735 K CB -0.039 32.518 32.500 0.095 0.000 0.714 735 K HN 0.446 nan 8.250 nan 0.000 0.440 736 I N -3.037 117.574 120.570 0.068 0.000 3.874 736 I HA 0.357 4.527 4.170 -0.000 0.000 0.331 736 I C 0.569 176.730 176.117 0.073 0.000 1.489 736 I CA 0.186 61.516 61.300 0.050 0.000 1.187 736 I CB 0.494 38.500 38.000 0.010 0.000 1.150 736 I HN 0.220 nan 8.210 nan 0.000 0.412 737 G N 1.345 110.191 108.800 0.077 0.000 2.143 737 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.249 737 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.249 737 G C -0.074 174.849 174.900 0.038 0.000 0.981 737 G CA 0.160 45.289 45.100 0.049 0.000 0.665 737 G HN 0.428 nan 8.290 nan 0.000 0.528 738 L N 1.543 122.810 121.223 0.074 0.000 2.344 738 L HA 0.556 4.896 4.340 -0.000 0.000 0.272 738 L C -1.607 175.319 176.870 0.094 0.000 1.035 738 L CA -2.508 52.365 54.840 0.054 0.000 0.807 738 L CB 1.669 43.772 42.059 0.075 0.000 1.237 738 L HN -0.079 nan 8.230 nan 0.000 0.442 739 P HA 0.101 nan 4.420 nan 0.000 0.275 739 P C -0.995 176.298 177.300 -0.013 0.000 1.228 739 P CA -0.487 62.648 63.100 0.058 0.000 0.786 739 P CB 1.337 33.057 31.700 0.032 0.000 0.927 740 L N 3.910 125.137 121.223 0.006 0.000 2.289 740 L HA 0.450 4.790 4.340 -0.000 0.000 0.285 740 L C -0.839 175.962 176.870 -0.114 0.000 1.049 740 L CA -0.304 54.488 54.840 -0.079 0.000 0.804 740 L CB 1.042 43.064 42.059 -0.061 0.000 1.195 740 L HN 0.114 nan 8.230 nan 0.000 0.428 741 V N 4.632 124.429 119.914 -0.194 0.000 2.808 741 V HA 0.996 5.116 4.120 -0.000 0.000 0.308 741 V C 0.143 176.234 176.094 -0.006 0.000 1.099 741 V CA 0.105 62.287 62.300 -0.196 0.000 0.920 741 V CB 1.252 32.759 31.823 -0.527 0.000 1.014 741 V HN 1.120 nan 8.190 nan 0.000 0.425 745 Q N 0.582 120.348 119.800 -0.057 0.000 2.226 745 Q HA -0.091 4.249 4.340 -0.000 0.000 0.204 745 Q C 1.140 177.105 176.000 -0.059 0.000 0.975 745 Q CA 2.003 57.765 55.803 -0.069 0.000 0.866 745 Q CB -0.081 28.592 28.738 -0.109 0.000 0.915 745 Q HN 0.848 nan 8.270 nan 0.000 0.440 746 D N -1.930 118.437 120.400 -0.055 0.000 2.395 746 D HA 0.084 4.724 4.640 -0.000 0.000 0.213 746 D C 0.814 177.101 176.300 -0.022 0.000 1.110 746 D CA 0.489 54.465 54.000 -0.041 0.000 0.835 746 D CB 0.168 40.942 40.800 -0.043 0.000 0.965 746 D HN 0.185 nan 8.370 nan 0.000 0.505 747 G N 0.201 108.991 108.800 -0.017 0.000 2.225 747 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.267 747 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.267 747 G C 0.979 175.880 174.900 0.002 0.000 1.024 747 G CA 0.223 45.320 45.100 -0.005 0.000 0.784 747 G HN 0.677 nan 8.290 nan 0.000 0.507 748 G N -0.265 108.534 108.800 -0.002 0.000 3.042 748 G HA2 0.369 4.329 3.960 -0.000 0.000 0.212 748 G HA3 0.369 4.329 3.960 -0.000 0.000 0.212 748 G C 0.661 175.560 174.900 -0.003 0.000 1.166 748 G CA 0.558 45.656 45.100 -0.003 0.000 0.767 748 G HN 0.844 nan 8.290 nan 0.000 0.546 749 E N 1.280 121.482 120.200 0.003 0.000 2.316 749 E HA 0.068 4.418 4.350 -0.000 0.000 0.275 749 E C -0.502 176.113 176.600 0.026 0.000 1.029 749 E CA -0.288 56.114 56.400 0.004 0.000 0.871 749 E CB 1.178 30.879 29.700 0.001 0.000 1.022 749 E HN 0.129 nan 8.360 nan 0.000 0.418 750 D N 2.417 122.846 120.400 0.048 0.000 2.224 750 D HA -0.036 4.604 4.640 -0.000 0.000 0.205 750 D C -0.144 176.181 176.300 0.042 0.000 0.965 750 D CA 1.127 55.167 54.000 0.067 0.000 0.852 750 D CB 0.326 41.184 40.800 0.097 0.000 0.947 750 D HN 0.423 nan 8.370 nan 0.000 0.494 751 T N 0.745 115.310 114.554 0.017 0.000 2.841 751 T HA 0.303 4.653 4.350 -0.000 0.000 0.285 751 T C -0.140 174.563 174.700 0.006 0.000 0.991 751 T CA -0.700 61.412 62.100 0.021 0.000 0.966 751 T CB 2.824 71.720 68.868 0.048 0.000 0.962 751 T HN -0.107 nan 8.240 nan 0.000 0.438 752 R N 3.159 123.676 120.500 0.029 0.000 2.349 752 R HA 0.581 4.921 4.340 -0.000 0.000 0.299 752 R C -1.080 175.246 176.300 0.043 0.000 1.027 752 R CA -0.556 55.561 56.100 0.029 0.000 0.958 752 R CB 0.417 30.733 30.300 0.027 0.000 1.047 752 R HN 0.408 nan 8.270 nan 0.000 0.468 753 I N 4.317 124.913 120.570 0.043 0.000 2.569 753 I HA 0.186 4.356 4.170 -0.000 0.000 0.290 753 I C 0.053 176.193 176.117 0.039 0.000 1.088 753 I CA -0.653 60.679 61.300 0.054 0.000 1.047 753 I CB 1.939 39.980 38.000 0.070 0.000 1.237 753 I HN 0.828 nan 8.210 nan 0.000 0.421 754 C N 2.575 121.896 119.300 0.034 0.000 3.403 754 C HA 0.205 4.665 4.460 -0.000 0.000 0.317 754 C C 1.129 176.130 174.990 0.018 0.000 1.346 754 C CA 0.054 59.086 59.018 0.022 0.000 1.743 754 C CB 0.148 27.900 27.740 0.020 0.000 2.308 754 C HN 0.836 nan 8.230 nan 0.000 0.675 755 T N -2.208 112.360 114.554 0.023 0.000 2.916 755 T HA 0.533 4.883 4.350 -0.000 0.000 0.292 755 T C 0.447 175.154 174.700 0.011 0.000 1.055 755 T CA -0.478 61.632 62.100 0.017 0.000 1.009 755 T CB 1.393 70.273 68.868 0.021 0.000 1.118 755 T HN -0.124 nan 8.240 nan 0.000 0.497 756 L N 1.106 122.329 121.223 -0.000 0.000 2.046 756 L HA 0.041 4.381 4.340 -0.000 0.000 0.208 756 L C 1.911 178.781 176.870 0.000 0.000 1.077 756 L CA 2.021 56.851 54.840 -0.017 0.000 0.747 756 L CB -0.878 41.168 42.059 -0.021 0.000 0.896 756 L HN 0.773 nan 8.230 nan 0.000 0.432 757 D N -0.369 120.045 120.400 0.022 0.000 2.133 757 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 757 D C 1.630 177.973 176.300 0.072 0.000 0.997 757 D CA 1.529 55.558 54.000 0.048 0.000 0.840 757 D CB -0.221 40.606 40.800 0.045 0.000 0.947 757 D HN 0.395 nan 8.370 nan 0.000 0.452 758 D N -0.541 119.898 120.400 0.065 0.000 2.333 758 D HA 0.129 4.769 4.640 -0.000 0.000 0.208 758 D C 1.893 178.266 176.300 0.121 0.000 0.984 758 D CA 0.526 54.582 54.000 0.095 0.000 0.873 758 D CB -0.072 40.776 40.800 0.080 0.000 0.935 758 D HN 0.104 nan 8.370 nan 0.000 0.521 759 A N 0.919 123.773 122.820 0.057 0.000 1.877 759 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 759 A C 2.246 179.836 177.584 0.009 0.000 1.186 759 A CA 2.035 54.066 52.037 -0.010 0.000 0.620 759 A CB -0.630 18.277 19.000 -0.155 0.000 0.822 759 A HN 0.233 nan 8.150 nan 0.000 0.443 760 A N -0.290 122.554 122.820 0.040 0.000 1.898 760 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 760 A C 1.733 179.477 177.584 0.267 0.000 1.183 760 A CA 1.621 53.695 52.037 0.062 0.000 0.622 760 A CB -0.535 18.547 19.000 0.138 0.000 0.824 760 A HN 0.416 nan 8.150 nan 0.000 0.444 761 D N -0.990 119.585 120.400 0.292 0.000 2.182 761 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 761 D C 1.737 178.198 176.300 0.269 0.000 0.986 761 D CA 1.505 55.688 54.000 0.305 0.000 0.847 761 D CB -0.418 40.494 40.800 0.187 0.000 0.942 761 D HN 0.671 nan 8.370 nan 0.000 0.467 762 H N 0.622 119.806 119.070 0.190 0.000 2.372 762 H HA 0.101 4.657 4.556 -0.000 0.000 0.301 762 H C 1.856 177.326 175.328 0.236 0.000 1.065 762 H CA 1.522 57.690 56.048 0.199 0.000 1.364 762 H CB 0.054 29.953 29.762 0.228 0.000 1.406 762 H HN 0.040 nan 8.280 nan 0.000 0.521 763 A N 0.951 123.994 122.820 0.372 0.000 1.841 763 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 763 A C 2.468 180.222 177.584 0.284 0.000 1.199 763 A CA 1.668 53.918 52.037 0.354 0.000 0.621 763 A CB -1.521 17.565 19.000 0.143 0.000 0.835 763 A HN 0.404 nan 8.150 nan 0.000 0.445 764 F N 0.673 120.838 119.950 0.358 0.000 2.087 764 F HA -0.297 4.230 4.527 -0.000 0.000 0.299 764 F C 2.196 177.958 175.800 -0.064 0.000 1.100 764 F CA 1.693 59.764 58.000 0.118 0.000 1.226 764 F CB -0.472 38.595 39.000 0.113 0.000 0.983 764 F HN 0.225 nan 8.300 nan 0.000 0.479 765 D N 0.172 120.641 120.400 0.115 0.000 2.178 765 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 765 D C 1.556 177.771 176.300 -0.142 0.000 0.980 765 D CA 1.196 55.168 54.000 -0.046 0.000 0.842 765 D CB -0.702 40.031 40.800 -0.112 0.000 0.948 765 D HN 0.291 nan 8.370 nan 0.000 0.472 769 S N 1.555 117.207 115.700 -0.079 0.000 3.432 769 S HA -0.172 4.298 4.470 -0.000 0.000 0.157 769 S C 0.701 175.281 174.600 -0.033 0.000 0.345 769 S CA 1.527 59.693 58.200 -0.055 0.000 1.548 769 S CB -1.736 61.427 63.200 -0.062 0.000 0.927 769 S HN 0.675 nan 8.310 nan 0.000 0.310 770 T N -0.998 113.540 114.554 -0.027 0.000 8.285 770 T HA -0.281 4.069 4.350 -0.000 0.000 0.317 770 T C 0.786 175.482 174.700 -0.006 0.000 2.029 770 T CA 1.477 63.568 62.100 -0.015 0.000 3.092 770 T CB -1.820 67.040 68.868 -0.013 0.000 2.254 770 T HN 0.448 nan 8.240 nan 0.000 1.172 771 V N 1.105 121.017 119.914 -0.003 0.000 4.373 771 V HA 0.381 4.501 4.120 -0.000 0.000 0.261 771 V C 2.007 178.102 176.094 0.003 0.000 0.886 771 V CA 0.937 63.240 62.300 0.005 0.000 0.736 771 V CB -0.342 31.488 31.823 0.012 0.000 1.107 771 V HN 0.801 nan 8.190 nan 0.000 0.347 772 T N -2.098 112.460 114.554 0.006 0.000 2.766 772 T HA 0.917 5.267 4.350 -0.000 0.000 0.245 772 T C -0.035 174.667 174.700 0.004 0.000 1.045 772 T CA 0.322 62.425 62.100 0.004 0.000 1.038 772 T CB 1.152 70.025 68.868 0.007 0.000 2.089 772 T HN 1.548 nan 8.240 nan 0.000 0.546 773 R N 0.000 120.503 120.500 0.005 0.000 2.786 773 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 773 R CA 0.000 56.104 56.100 0.006 0.000 0.921 773 R CB 0.000 30.302 30.300 0.003 0.000 0.687 773 R HN 0.000 nan 8.270 nan 0.000 0.535