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 1zxe_1_F DATA FIRST_RESID 592 DATA SEQUENCE SLRYASDFEE IAVLGQXXFG QVVKARNALD SRYYAIKKIR HTEEKLSTIL DATA SEQUENCE SEVXLLASLN HQYVVRYYAA WLEXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXRRNX XXXXXXXXXK STLFIQXEYC DATA SEQUENCE ENRTLYDLIH SENLNQQRDE YWRLFRQILE ALSYIHSQGI IHRNLKPXNI DATA SEQUENCE FIDESRNVKI GDFGLAKNXX XXXXXXXXXX XXXXXXXXXX XXXIGTAXYV DATA SEQUENCE ATEVLDXXXX YNEKIDXYSL GIIFFEXIYP FSTGXERVNI LKKLRSVSIE DATA SEQUENCE FPPDFDDNKX KVEKKIIRLL IDHDPNKRPG ARTLLNSGWL PVK 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 592 S HA 0.000 nan 4.470 nan 0.000 0.327 592 S C 0.000 174.600 174.600 -0.000 0.000 1.055 592 S CA 0.000 58.203 58.200 0.006 0.000 1.107 592 S CB 0.000 63.206 63.200 0.010 0.000 0.593 593 L N 1.170 122.405 121.223 0.020 0.000 2.376 593 L HA 0.609 4.993 4.340 0.074 0.000 0.267 593 L C 2.044 178.892 176.870 -0.035 0.000 1.035 593 L CA -1.082 53.764 54.840 0.009 0.000 0.800 593 L CB 0.729 42.834 42.059 0.077 0.000 1.290 593 L HN 0.913 nan 8.230 nan 0.000 0.462 594 R N -0.078 120.344 120.500 -0.129 0.000 2.168 594 R HA -0.315 4.069 4.340 0.074 0.000 0.242 594 R C 2.120 178.362 176.300 -0.097 0.000 1.123 594 R CA 2.548 58.483 56.100 -0.275 0.000 0.928 594 R CB -0.557 29.286 30.300 -0.762 0.000 0.873 594 R HN 0.614 nan 8.270 nan 0.000 0.434 595 Y N 0.483 120.738 120.300 -0.076 0.000 2.097 595 Y HA -0.249 4.345 4.550 0.074 0.000 0.282 595 Y C 2.184 178.148 175.900 0.106 0.000 1.152 595 Y CA 1.628 59.772 58.100 0.073 0.000 1.136 595 Y CB -0.895 37.381 38.460 -0.306 0.000 0.975 595 Y HN 0.301 nan 8.280 nan 0.000 0.498 596 A N -0.479 122.331 122.820 -0.017 0.000 1.892 596 A HA -0.268 4.096 4.320 0.074 0.000 0.218 596 A C 2.431 179.945 177.584 -0.118 0.000 1.188 596 A CA 3.005 54.995 52.037 -0.077 0.000 0.631 596 A CB -1.325 17.682 19.000 0.012 0.000 0.822 596 A HN 0.597 nan 8.150 nan 0.000 0.447 597 S N -1.444 114.192 115.700 -0.106 0.000 2.486 597 S HA 0.013 4.527 4.470 0.074 0.000 0.220 597 S C 0.951 175.434 174.600 -0.196 0.000 1.011 597 S CA 0.798 58.918 58.200 -0.133 0.000 0.921 597 S CB -0.027 63.103 63.200 -0.117 0.000 0.785 597 S HN 0.501 nan 8.310 nan 0.000 0.517 598 D N 0.113 120.369 120.400 -0.239 0.000 2.392 598 D HA 0.337 5.021 4.640 0.074 0.000 0.206 598 D C -0.522 175.366 176.300 -0.687 0.000 1.046 598 D CA 0.348 54.072 54.000 -0.460 0.000 0.865 598 D CB 0.225 40.674 40.800 -0.586 0.000 0.969 598 D HN 0.368 nan 8.370 nan 0.000 0.509 599 F N 0.517 120.310 119.950 -0.261 0.000 2.577 599 F HA 0.343 4.914 4.527 0.074 0.000 0.318 599 F C 0.306 175.933 175.800 -0.289 0.000 1.065 599 F CA -1.089 56.761 58.000 -0.250 0.000 0.929 599 F CB 2.082 40.957 39.000 -0.208 0.000 1.237 599 F HN -0.415 nan 8.300 nan 0.000 0.468 600 E N 1.702 121.923 120.200 0.035 0.000 2.141 600 E HA 0.150 4.544 4.350 0.074 0.000 0.259 600 E C -0.994 175.648 176.600 0.070 0.000 0.883 600 E CA -0.526 55.871 56.400 -0.005 0.000 0.744 600 E CB 0.987 30.677 29.700 -0.016 0.000 1.150 600 E HN 0.669 nan 8.360 nan 0.000 0.420 601 E N 4.419 124.658 120.200 0.064 0.000 2.415 601 E HA -0.027 4.367 4.350 0.074 0.000 0.260 601 E C 0.488 177.158 176.600 0.117 0.000 1.016 601 E CA 0.258 56.748 56.400 0.150 0.000 0.924 601 E CB 0.591 30.406 29.700 0.190 0.000 0.961 601 E HN 0.658 nan 8.360 nan 0.000 0.459 602 I N 3.037 123.684 120.570 0.127 0.000 2.729 602 I HA 0.195 4.409 4.170 0.074 0.000 0.256 602 I C 0.477 176.642 176.117 0.081 0.000 1.115 602 I CA 0.273 61.635 61.300 0.102 0.000 1.446 602 I CB 0.439 38.514 38.000 0.125 0.000 1.176 602 I HN 0.482 nan 8.210 nan 0.000 0.446 603 A N 0.145 123.015 122.820 0.084 0.000 2.566 603 A HA 0.568 4.932 4.320 0.074 0.000 0.297 603 A C -1.087 176.547 177.584 0.084 0.000 1.059 603 A CA -0.383 51.697 52.037 0.072 0.000 0.691 603 A CB 1.169 20.202 19.000 0.054 0.000 1.282 603 A HN -0.152 nan 8.150 nan 0.000 0.401 604 V N 3.546 123.505 119.914 0.076 0.000 2.488 604 V HA 0.168 4.332 4.120 0.074 0.000 0.277 604 V C 1.052 177.191 176.094 0.075 0.000 1.046 604 V CA 0.205 62.548 62.300 0.073 0.000 0.986 604 V CB 0.782 32.640 31.823 0.058 0.000 0.989 604 V HN 0.845 nan 8.190 nan 0.000 0.475 605 L N 3.752 125.026 121.223 0.086 0.000 2.316 605 L HA 0.486 4.870 4.340 0.074 0.000 0.207 605 L C 1.083 177.997 176.870 0.074 0.000 1.070 605 L CA 0.901 55.801 54.840 0.099 0.000 0.820 605 L CB 0.109 42.250 42.059 0.138 0.000 0.992 605 L HN 0.805 nan 8.230 nan 0.000 0.466 606 G N -1.232 107.603 108.800 0.057 0.000 2.623 606 G HA2 0.558 4.562 3.960 0.074 0.000 0.290 606 G HA3 0.558 4.562 3.960 0.074 0.000 0.290 606 G C -1.918 172.995 174.900 0.021 0.000 1.437 606 G CA -0.208 44.916 45.100 0.039 0.000 0.798 606 G HN -0.093 nan 8.290 nan 0.000 0.488 611 G N 0.298 109.148 108.800 0.083 0.000 2.645 611 G HA2 0.578 4.582 3.960 0.074 0.000 0.292 611 G HA3 0.578 4.582 3.960 0.074 0.000 0.292 611 G C -1.611 173.276 174.900 -0.023 0.000 1.415 611 G CA -0.763 44.338 45.100 0.002 0.000 0.785 611 G HN 0.126 nan 8.290 nan 0.000 0.483 612 Q N -1.408 118.364 119.800 -0.047 0.000 2.180 612 Q HA 0.770 5.155 4.340 0.074 0.000 0.241 612 Q C -1.096 174.881 176.000 -0.037 0.000 0.970 612 Q CA -0.975 54.809 55.803 -0.030 0.000 0.919 612 Q CB 2.412 31.138 28.738 -0.020 0.000 1.222 612 Q HN 0.728 nan 8.270 nan 0.000 0.482 613 V N 1.315 121.229 119.914 0.000 0.000 2.555 613 V HA 0.708 4.872 4.120 0.074 0.000 0.302 613 V C -1.282 174.841 176.094 0.048 0.000 1.038 613 V CA -0.535 61.776 62.300 0.017 0.000 0.887 613 V CB 1.833 33.686 31.823 0.050 0.000 0.991 613 V HN 0.722 nan 8.190 nan 0.000 0.434 614 V N 5.938 125.888 119.914 0.061 0.000 2.925 614 V HA 0.500 4.664 4.120 0.074 0.000 0.311 614 V C -0.380 175.795 176.094 0.134 0.000 1.104 614 V CA -1.019 61.342 62.300 0.101 0.000 0.954 614 V CB 2.262 34.154 31.823 0.115 0.000 1.022 614 V HN 0.926 nan 8.190 nan 0.000 0.427 615 K N 2.599 123.076 120.400 0.128 0.000 2.234 615 K HA 0.763 5.127 4.320 0.074 0.000 0.282 615 K C -0.550 176.138 176.600 0.147 0.000 1.039 615 K CA -0.077 56.265 56.287 0.090 0.000 0.928 615 K CB 1.226 33.688 32.500 -0.062 0.000 1.039 615 K HN 0.903 nan 8.250 nan 0.000 0.470 616 A N 4.277 127.224 122.820 0.212 0.000 2.475 616 A HA 0.448 4.812 4.320 0.074 0.000 0.301 616 A C -1.276 176.504 177.584 0.326 0.000 1.059 616 A CA -0.899 51.309 52.037 0.286 0.000 0.710 616 A CB 1.366 20.570 19.000 0.340 0.000 1.288 616 A HN 0.859 nan 8.150 nan 0.000 0.408 617 R N 2.102 122.722 120.500 0.200 0.000 2.255 617 R HA 0.249 4.634 4.340 0.074 0.000 0.326 617 R C -0.832 175.471 176.300 0.005 0.000 0.986 617 R CA -0.544 55.524 56.100 -0.053 0.000 0.847 617 R CB 0.603 30.739 30.300 -0.273 0.000 1.111 617 R HN 0.786 nan 8.270 nan 0.000 0.452 618 N N 3.236 121.913 118.700 -0.038 0.000 2.488 618 N HA 0.056 4.840 4.740 0.074 0.000 0.274 618 N C 0.415 175.713 175.510 -0.352 0.000 1.111 618 N CA 0.324 53.100 53.050 -0.457 0.000 0.974 618 N CB 1.771 40.012 38.487 -0.409 0.000 1.089 618 N HN 0.740 nan 8.380 nan 0.000 0.465 619 A N 4.288 126.862 122.820 -0.410 0.000 1.855 619 A HA -0.145 4.220 4.320 0.074 0.000 0.215 619 A C 1.975 179.421 177.584 -0.230 0.000 1.191 619 A CA 0.929 52.802 52.037 -0.274 0.000 0.613 619 A CB -0.720 18.126 19.000 -0.257 0.000 0.829 619 A HN 0.670 nan 8.150 nan 0.000 0.442 620 L N 0.903 121.968 121.223 -0.262 0.000 1.990 620 L HA -0.197 4.187 4.340 0.074 0.000 0.213 620 L C 1.676 178.457 176.870 -0.148 0.000 1.072 620 L CA 2.889 57.611 54.840 -0.196 0.000 0.755 620 L CB -0.480 41.452 42.059 -0.212 0.000 0.889 620 L HN 0.658 nan 8.230 nan 0.000 0.432 621 D N -3.142 117.172 120.400 -0.145 0.000 2.398 621 D HA 0.043 4.727 4.640 0.074 0.000 0.210 621 D C 0.772 177.028 176.300 -0.073 0.000 1.094 621 D CA 0.669 54.619 54.000 -0.083 0.000 0.839 621 D CB 0.042 40.814 40.800 -0.046 0.000 0.963 621 D HN 0.191 nan 8.370 nan 0.000 0.506 622 S N -0.163 115.466 115.700 -0.118 0.000 3.614 622 S HA -0.217 4.297 4.470 0.074 0.000 0.360 622 S C 0.079 174.566 174.600 -0.188 0.000 1.023 622 S CA 0.515 58.621 58.200 -0.156 0.000 1.114 622 S CB -1.186 61.944 63.200 -0.117 0.000 0.907 622 S HN 0.527 nan 8.310 nan 0.000 0.470 623 R N -0.845 119.574 120.500 -0.136 0.000 2.902 623 R HA 0.652 5.036 4.340 0.074 0.000 0.258 623 R C -0.881 175.241 176.300 -0.297 0.000 1.071 623 R CA -0.773 55.223 56.100 -0.174 0.000 1.024 623 R CB 0.716 30.943 30.300 -0.121 0.000 1.184 623 R HN 0.201 nan 8.270 nan 0.000 0.492 624 Y N 0.106 120.294 120.300 -0.186 0.000 2.352 624 Y HA 0.393 4.987 4.550 0.073 0.000 0.326 624 Y C -0.385 175.327 175.900 -0.313 0.000 1.166 624 Y CA -0.299 57.714 58.100 -0.145 0.000 1.182 624 Y CB 0.908 39.204 38.460 -0.273 0.000 1.216 624 Y HN 0.369 nan 8.280 nan 0.000 0.474 625 Y N -0.346 120.090 120.300 0.227 0.000 2.609 625 Y HA 0.705 5.299 4.550 0.073 0.000 0.342 625 Y C -0.563 175.467 175.900 0.216 0.000 1.058 625 Y CA -1.783 56.466 58.100 0.249 0.000 1.055 625 Y CB 1.826 40.431 38.460 0.242 0.000 1.292 625 Y HN 0.582 nan 8.280 nan 0.000 0.476 626 A N 2.729 125.772 122.820 0.371 0.000 2.322 626 A HA 0.623 4.987 4.320 0.074 0.000 0.327 626 A C -1.072 176.585 177.584 0.122 0.000 1.394 626 A CA -0.459 51.722 52.037 0.241 0.000 0.921 626 A CB -0.480 18.623 19.000 0.173 0.000 1.153 626 A HN 0.493 nan 8.150 nan 0.000 0.523 627 I N 1.946 122.560 120.570 0.074 0.000 2.365 627 I HA 0.295 4.509 4.170 0.074 0.000 0.291 627 I C 0.453 176.527 176.117 -0.071 0.000 1.004 627 I CA -0.088 61.188 61.300 -0.039 0.000 1.311 627 I CB 1.267 39.213 38.000 -0.090 0.000 1.401 627 I HN 0.596 nan 8.210 nan 0.000 0.491 628 K N 6.463 126.790 120.400 -0.122 0.000 2.235 628 K HA 0.412 4.776 4.320 0.074 0.000 0.266 628 K C -0.663 175.774 176.600 -0.272 0.000 0.980 628 K CA -0.642 55.567 56.287 -0.129 0.000 0.849 628 K CB 1.337 33.798 32.500 -0.066 0.000 1.098 628 K HN 0.513 nan 8.250 nan 0.000 0.445 629 K N 3.959 124.176 120.400 -0.306 0.000 2.156 629 K HA 0.516 4.880 4.320 0.074 0.000 0.254 629 K C -0.486 175.921 176.600 -0.322 0.000 0.950 629 K CA -0.671 55.306 56.287 -0.516 0.000 0.849 629 K CB 1.560 33.743 32.500 -0.527 0.000 1.100 629 K HN 0.460 nan 8.250 nan 0.000 0.434 630 I N 3.076 123.431 120.570 -0.358 0.000 2.563 630 I HA 0.225 4.439 4.170 0.074 0.000 0.281 630 I C -0.635 175.393 176.117 -0.149 0.000 1.110 630 I CA -0.587 60.615 61.300 -0.163 0.000 1.073 630 I CB 1.532 39.472 38.000 -0.099 0.000 1.215 630 I HN 0.384 nan 8.210 nan 0.000 0.460 631 R N 4.733 125.176 120.500 -0.097 0.000 2.357 631 R HA 0.634 5.019 4.340 0.074 0.000 0.296 631 R C -0.439 175.851 176.300 -0.016 0.000 1.052 631 R CA -0.449 55.604 56.100 -0.078 0.000 0.988 631 R CB 0.971 31.221 30.300 -0.083 0.000 1.025 631 R HN 0.499 nan 8.270 nan 0.000 0.469 632 H N -0.505 118.506 119.070 -0.099 0.000 2.831 632 H HA 0.068 4.668 4.556 0.074 0.000 0.263 632 H C -0.920 174.354 175.328 -0.089 0.000 1.457 632 H CA -0.448 55.530 56.048 -0.116 0.000 1.130 632 H CB 1.102 30.752 29.762 -0.188 0.000 1.789 632 H HN 0.599 nan 8.280 nan 0.000 0.511 633 T N 0.748 115.469 114.554 0.278 0.000 2.860 633 T HA 0.124 4.518 4.350 0.074 0.000 0.299 633 T C 1.363 176.079 174.700 0.026 0.000 1.045 633 T CA -0.445 61.716 62.100 0.102 0.000 1.071 633 T CB 0.802 69.722 68.868 0.088 0.000 0.985 633 T HN 0.433 nan 8.240 nan 0.000 0.537 634 E N 0.446 120.652 120.200 0.010 0.000 2.274 634 E HA -0.117 4.278 4.350 0.074 0.000 0.194 634 E C 1.683 178.266 176.600 -0.029 0.000 0.996 634 E CA 0.828 57.225 56.400 -0.005 0.000 0.840 634 E CB 0.056 29.761 29.700 0.009 0.000 0.772 634 E HN 0.660 nan 8.360 nan 0.000 0.491 635 E N 0.444 120.623 120.200 -0.035 0.000 2.230 635 E HA -0.046 4.348 4.350 0.074 0.000 0.192 635 E C 1.710 178.251 176.600 -0.099 0.000 0.987 635 E CA 0.548 56.917 56.400 -0.052 0.000 0.841 635 E CB 0.250 29.927 29.700 -0.038 0.000 0.783 635 E HN -0.052 nan 8.360 nan 0.000 0.481 636 K N 0.212 120.518 120.400 -0.156 0.000 2.243 636 K HA 0.080 4.444 4.320 0.074 0.000 0.201 636 K C 1.916 178.336 176.600 -0.300 0.000 1.051 636 K CA 0.475 56.578 56.287 -0.306 0.000 0.970 636 K CB 0.085 32.214 32.500 -0.620 0.000 0.755 636 K HN 0.212 nan 8.250 nan 0.000 0.465 637 L N 1.478 122.579 121.223 -0.203 0.000 2.217 637 L HA -0.109 4.275 4.340 0.074 0.000 0.211 637 L C 2.399 179.211 176.870 -0.096 0.000 1.107 637 L CA 0.987 55.741 54.840 -0.143 0.000 0.783 637 L CB -0.463 41.547 42.059 -0.082 0.000 0.919 637 L HN 0.160 nan 8.230 nan 0.000 0.442 638 S N -1.483 114.169 115.700 -0.080 0.000 2.419 638 S HA -0.185 4.329 4.470 0.074 0.000 0.233 638 S C 1.907 176.471 174.600 -0.059 0.000 1.016 638 S CA 1.520 59.689 58.200 -0.053 0.000 0.974 638 S CB -0.713 62.462 63.200 -0.042 0.000 0.786 638 S HN 0.347 nan 8.310 nan 0.000 0.492 639 T N 3.325 117.829 114.554 -0.084 0.000 2.721 639 T HA -0.087 4.307 4.350 0.074 0.000 0.268 639 T C 1.622 176.287 174.700 -0.059 0.000 1.038 639 T CA 1.839 63.892 62.100 -0.078 0.000 1.145 639 T CB -0.668 68.133 68.868 -0.111 0.000 0.858 639 T HN 0.841 nan 8.240 nan 0.000 0.459 640 I N -1.802 118.732 120.570 -0.061 0.000 3.956 640 I HA 0.300 4.514 4.170 0.074 0.000 0.333 640 I C 1.646 177.743 176.117 -0.033 0.000 1.302 640 I CA 0.063 61.339 61.300 -0.040 0.000 1.122 640 I CB -0.353 37.626 38.000 -0.034 0.000 1.013 640 I HN 0.089 nan 8.210 nan 0.000 0.405 641 L N 0.604 121.808 121.223 -0.032 0.000 2.083 641 L HA -0.124 4.261 4.340 0.074 0.000 0.209 641 L C 2.614 179.472 176.870 -0.019 0.000 1.083 641 L CA 1.324 56.153 54.840 -0.018 0.000 0.752 641 L CB -0.618 41.434 42.059 -0.011 0.000 0.899 641 L HN 0.325 nan 8.230 nan 0.000 0.433 642 S N -0.266 115.420 115.700 -0.024 0.000 2.368 642 S HA -0.185 4.329 4.470 0.074 0.000 0.224 642 S C 1.847 176.424 174.600 -0.038 0.000 1.029 642 S CA 1.279 59.464 58.200 -0.026 0.000 0.988 642 S CB -0.081 63.105 63.200 -0.024 0.000 0.838 642 S HN 0.384 nan 8.310 nan 0.000 0.462 643 E N 0.759 120.934 120.200 -0.042 0.000 2.077 643 E HA -0.029 4.365 4.350 0.074 0.000 0.193 643 E C 0.862 177.400 176.600 -0.104 0.000 0.989 643 E CA 0.365 56.728 56.400 -0.062 0.000 0.800 643 E CB -0.209 29.465 29.700 -0.043 0.000 0.746 643 E HN 0.193 nan 8.360 nan 0.000 0.452 647 L N 1.080 122.145 121.223 -0.263 0.000 2.141 647 L HA -0.062 4.323 4.340 0.074 0.000 0.209 647 L C 2.500 179.188 176.870 -0.304 0.000 1.094 647 L CA 1.578 56.138 54.840 -0.467 0.000 0.763 647 L CB -0.288 41.266 42.059 -0.840 0.000 0.908 647 L HN 0.382 nan 8.230 nan 0.000 0.437 648 A N -0.721 122.018 122.820 -0.136 0.000 2.209 648 A HA -0.112 4.252 4.320 0.074 0.000 0.212 648 A C 2.347 179.931 177.584 -0.001 0.000 1.158 648 A CA 1.306 53.340 52.037 -0.006 0.000 0.742 648 A CB -0.410 18.623 19.000 0.055 0.000 0.790 648 A HN 0.504 nan 8.150 nan 0.000 0.472 649 S N -0.797 114.884 115.700 -0.031 0.000 2.501 649 S HA 0.263 4.777 4.470 0.074 0.000 0.220 649 S C 0.588 175.209 174.600 0.034 0.000 0.997 649 S CA -0.320 57.881 58.200 0.001 0.000 0.919 649 S CB -0.452 62.737 63.200 -0.019 0.000 0.778 649 S HN 0.370 nan 8.310 nan 0.000 0.523 650 L N 2.603 123.841 121.223 0.025 0.000 2.397 650 L HA 0.430 4.814 4.340 0.074 0.000 0.271 650 L C 0.022 177.005 176.870 0.189 0.000 1.148 650 L CA -0.350 54.593 54.840 0.172 0.000 0.825 650 L CB 0.280 42.430 42.059 0.152 0.000 1.117 650 L HN 0.257 nan 8.230 nan 0.000 0.456 651 N N 1.925 120.796 118.700 0.285 0.000 2.664 651 N HA 0.254 5.038 4.740 0.074 0.000 0.268 651 N C -1.629 173.827 175.510 -0.089 0.000 1.222 651 N CA -0.539 52.566 53.050 0.092 0.000 0.805 651 N CB 0.788 39.323 38.487 0.080 0.000 1.399 651 N HN 0.695 nan 8.380 nan 0.000 0.547 652 H N 0.897 119.802 119.070 -0.275 0.000 2.954 652 H HA 0.180 4.781 4.556 0.075 0.000 0.361 652 H C 0.939 176.120 175.328 -0.245 0.000 1.122 652 H CA -0.461 55.304 56.048 -0.472 0.000 1.217 652 H CB 1.508 30.753 29.762 -0.861 0.000 1.776 652 H HN 0.405 nan 8.280 nan 0.000 0.533 653 Q N 2.651 122.117 119.800 -0.556 0.000 2.248 653 Q HA -0.205 4.180 4.340 0.074 0.000 0.208 653 Q C 0.145 176.151 176.000 0.009 0.000 0.984 653 Q CA 1.731 57.334 55.803 -0.332 0.000 0.875 653 Q CB -0.132 28.275 28.738 -0.551 0.000 0.910 653 Q HN 0.746 nan 8.270 nan 0.000 0.433 654 Y N 0.294 120.750 120.300 0.260 0.000 2.485 654 Y HA 0.365 4.959 4.550 0.073 0.000 0.260 654 Y C -0.029 176.009 175.900 0.230 0.000 1.173 654 Y CA -1.077 57.176 58.100 0.255 0.000 1.252 654 Y CB 1.265 39.881 38.460 0.260 0.000 1.123 654 Y HN -0.095 nan 8.280 nan 0.000 0.524 655 V N 0.708 120.844 119.914 0.370 0.000 2.656 655 V HA 0.201 4.365 4.120 0.074 0.000 0.307 655 V C -0.034 176.225 176.094 0.274 0.000 1.051 655 V CA -1.369 61.134 62.300 0.340 0.000 0.893 655 V CB 2.206 34.239 31.823 0.351 0.000 0.999 655 V HN -0.206 nan 8.190 nan 0.000 0.426 656 V N 5.212 125.313 119.914 0.311 0.000 2.599 656 V HA 0.110 4.275 4.120 0.074 0.000 0.300 656 V C 0.883 177.069 176.094 0.154 0.000 1.034 656 V CA 0.069 62.478 62.300 0.181 0.000 1.115 656 V CB 0.071 31.986 31.823 0.155 0.000 0.934 656 V HN 0.745 nan 8.190 nan 0.000 0.485 657 R N 3.539 124.016 120.500 -0.038 0.000 2.441 657 R HA 0.313 4.697 4.340 0.074 0.000 0.284 657 R C -1.347 174.741 176.300 -0.354 0.000 1.070 657 R CA -0.397 55.566 56.100 -0.228 0.000 1.047 657 R CB 0.700 30.645 30.300 -0.592 0.000 1.016 657 R HN 0.568 nan 8.270 nan 0.000 0.477 658 Y N 2.482 122.571 120.300 -0.351 0.000 2.417 658 Y HA 0.155 4.750 4.550 0.074 0.000 0.336 658 Y C 0.343 176.137 175.900 -0.176 0.000 0.961 658 Y CA -0.515 57.468 58.100 -0.194 0.000 1.215 658 Y CB 0.538 38.910 38.460 -0.148 0.000 1.120 658 Y HN 0.578 nan 8.280 nan 0.000 0.499 659 Y N 1.577 121.977 120.300 0.166 0.000 2.163 659 Y HA 0.318 4.912 4.550 0.075 0.000 0.288 659 Y C 1.321 177.317 175.900 0.159 0.000 1.112 659 Y CA 0.728 58.922 58.100 0.157 0.000 1.104 659 Y CB 0.085 38.631 38.460 0.143 0.000 1.016 659 Y HN 0.489 nan 8.280 nan 0.000 0.497 660 A N -0.573 122.467 122.820 0.368 0.000 2.532 660 A HA 0.904 5.269 4.320 0.074 0.000 0.290 660 A C -1.462 176.326 177.584 0.341 0.000 1.143 660 A CA -0.185 52.065 52.037 0.356 0.000 0.728 660 A CB 1.244 20.497 19.000 0.421 0.000 1.317 660 A HN 0.305 nan 8.150 nan 0.000 0.414 661 A N -0.544 122.508 122.820 0.387 0.000 2.555 661 A HA 0.745 5.109 4.320 0.074 0.000 0.297 661 A C -1.274 176.547 177.584 0.395 0.000 1.060 661 A CA -0.039 52.133 52.037 0.225 0.000 0.710 661 A CB 0.352 19.424 19.000 0.120 0.000 1.282 661 A HN 2.161 nan 8.150 nan 0.000 0.399 662 W N 0.576 121.956 121.300 0.133 0.000 3.042 662 W HA 0.763 5.467 4.660 0.074 0.000 0.342 662 W C -2.248 174.375 176.519 0.174 0.000 1.240 662 W CA -1.120 56.298 57.345 0.121 0.000 1.166 662 W CB 1.147 30.658 29.460 0.085 0.000 1.469 662 W HN 0.645 nan 8.180 nan 0.000 0.579 663 L N 2.646 124.071 121.223 0.338 0.000 2.345 663 L HA 0.462 4.846 4.340 0.074 0.000 0.274 663 L C -0.271 176.774 176.870 0.291 0.000 0.999 663 L CA -0.515 54.458 54.840 0.222 0.000 0.849 663 L CB 0.956 43.095 42.059 0.133 0.000 1.220 663 L HN 0.623 nan 8.230 nan 0.000 0.422 769 R N 1.993 122.537 120.500 0.073 0.000 2.404 769 R HA 0.356 4.741 4.340 0.074 0.000 0.291 769 R C -0.063 176.267 176.300 0.050 0.000 1.025 769 R CA -0.761 55.378 56.100 0.065 0.000 0.991 769 R CB 0.563 30.895 30.300 0.052 0.000 1.053 769 R HN 0.714 nan 8.270 nan 0.000 0.479 782 S N -0.171 115.538 115.700 0.015 0.000 2.661 782 S HA 0.730 5.244 4.470 0.074 0.000 0.285 782 S C -1.362 173.227 174.600 -0.019 0.000 1.138 782 S CA -0.312 57.901 58.200 0.022 0.000 0.855 782 S CB 1.887 65.109 63.200 0.037 0.000 1.136 782 S HN 0.424 nan 8.310 nan 0.000 0.484 783 T N 2.819 117.358 114.554 -0.025 0.000 2.792 783 T HA 0.507 4.901 4.350 0.074 0.000 0.280 783 T C -1.142 173.419 174.700 -0.232 0.000 0.990 783 T CA -0.346 61.638 62.100 -0.193 0.000 0.960 783 T CB 1.081 69.767 68.868 -0.304 0.000 0.939 783 T HN 0.476 nan 8.240 nan 0.000 0.439 784 L N 4.620 125.648 121.223 -0.327 0.000 2.264 784 L HA 0.659 5.043 4.340 0.074 0.000 0.289 784 L C -1.489 175.066 176.870 -0.525 0.000 1.044 784 L CA -0.510 54.165 54.840 -0.275 0.000 0.807 784 L CB -0.249 41.712 42.059 -0.163 0.000 1.192 784 L HN 0.467 nan 8.230 nan 0.000 0.425 785 F N 5.671 125.220 119.950 -0.668 0.000 2.422 785 F HA 0.600 5.171 4.527 0.074 0.000 0.333 785 F C 0.143 175.494 175.800 -0.747 0.000 1.095 785 F CA -0.440 57.007 58.000 -0.921 0.000 1.038 785 F CB 1.359 39.317 39.000 -1.738 0.000 1.156 785 F HN 0.245 nan 8.300 nan 0.000 0.483 786 I N 2.510 122.884 120.570 -0.327 0.000 2.468 786 I HA 0.227 4.441 4.170 0.074 0.000 0.284 786 I C -0.379 175.674 176.117 -0.107 0.000 1.038 786 I CA -0.566 60.649 61.300 -0.143 0.000 1.083 786 I CB 1.716 39.701 38.000 -0.025 0.000 1.223 786 I HN 0.619 nan 8.210 nan 0.000 0.443 790 Y N 3.384 123.673 120.300 -0.017 0.000 2.316 790 Y HA 0.534 5.128 4.550 0.074 0.000 0.331 790 Y C -0.943 174.893 175.900 -0.105 0.000 1.083 790 Y CA -0.268 57.793 58.100 -0.065 0.000 1.206 790 Y CB 0.891 39.335 38.460 -0.028 0.000 1.195 790 Y HN 0.562 nan 8.280 nan 0.000 0.497 791 C N 6.564 125.197 119.300 -1.111 0.000 2.547 791 C HA 0.347 4.851 4.460 0.074 0.000 0.313 791 C C -0.553 173.882 174.990 -0.924 0.000 1.191 791 C CA -1.151 57.365 59.018 -0.837 0.000 1.474 791 C CB 1.105 28.404 27.740 -0.735 0.000 2.081 791 C HN 0.755 nan 8.230 nan 0.000 0.476 792 E N 1.575 121.503 120.200 -0.452 0.000 2.436 792 E HA -0.061 4.333 4.350 0.074 0.000 0.262 792 E C 0.575 177.173 176.600 -0.004 0.000 1.063 792 E CA 0.210 56.508 56.400 -0.171 0.000 0.944 792 E CB 0.389 30.083 29.700 -0.009 0.000 0.950 792 E HN 0.611 nan 8.360 nan 0.000 0.444 793 N N 1.689 120.433 118.700 0.073 0.000 2.601 793 N HA -0.117 4.667 4.740 0.074 0.000 0.201 793 N C -0.068 175.514 175.510 0.120 0.000 1.355 793 N CA 0.250 53.384 53.050 0.140 0.000 0.880 793 N CB -0.113 38.444 38.487 0.117 0.000 1.071 793 N HN 0.190 nan 8.380 nan 0.000 0.454 794 R N 0.374 120.946 120.500 0.120 0.000 2.235 794 R HA 0.136 4.520 4.340 0.074 0.000 0.338 794 R C -0.239 176.107 176.300 0.076 0.000 1.087 794 R CA -0.042 56.111 56.100 0.089 0.000 0.948 794 R CB 0.256 30.602 30.300 0.076 0.000 1.099 794 R HN 0.064 nan 8.270 nan 0.000 0.483 795 T N 1.927 116.487 114.554 0.010 0.000 2.892 795 T HA 0.180 4.574 4.350 0.074 0.000 0.280 795 T C 0.957 175.643 174.700 -0.024 0.000 1.004 795 T CA -0.735 61.302 62.100 -0.106 0.000 0.950 795 T CB 0.996 69.725 68.868 -0.231 0.000 1.309 795 T HN 0.540 nan 8.240 nan 0.000 0.592 796 L N 0.784 121.975 121.223 -0.053 0.000 2.209 796 L HA 0.212 4.596 4.340 0.074 0.000 0.207 796 L C 2.096 178.990 176.870 0.040 0.000 1.094 796 L CA 1.496 56.330 54.840 -0.010 0.000 0.790 796 L CB -0.992 41.044 42.059 -0.038 0.000 0.932 796 L HN 0.829 nan 8.230 nan 0.000 0.447 797 Y N 0.323 120.598 120.300 -0.041 0.000 2.256 797 Y HA -0.274 4.320 4.550 0.073 0.000 0.288 797 Y C 2.061 178.019 175.900 0.096 0.000 1.155 797 Y CA 2.085 60.219 58.100 0.055 0.000 1.203 797 Y CB -0.342 38.148 38.460 0.050 0.000 0.980 797 Y HN 0.331 nan 8.280 nan 0.000 0.530 798 D N -0.063 120.502 120.400 0.275 0.000 2.224 798 D HA -0.105 4.579 4.640 0.074 0.000 0.205 798 D C 2.070 178.404 176.300 0.057 0.000 0.965 798 D CA 1.069 55.186 54.000 0.195 0.000 0.852 798 D CB -0.003 40.893 40.800 0.159 0.000 0.947 798 D HN 0.425 nan 8.370 nan 0.000 0.494 799 L N 0.418 121.651 121.223 0.015 0.000 2.313 799 L HA 0.017 4.401 4.340 0.074 0.000 0.214 799 L C 2.286 179.105 176.870 -0.085 0.000 1.119 799 L CA 0.328 55.157 54.840 -0.018 0.000 0.809 799 L CB 0.087 42.143 42.059 -0.004 0.000 0.933 799 L HN -0.017 nan 8.230 nan 0.000 0.449 800 I N -1.465 119.001 120.570 -0.173 0.000 2.585 800 I HA -0.161 4.053 4.170 0.074 0.000 0.254 800 I C 1.556 177.399 176.117 -0.456 0.000 1.129 800 I CA 0.891 61.984 61.300 -0.345 0.000 1.455 800 I CB 0.006 37.717 38.000 -0.482 0.000 1.111 800 I HN 0.246 nan 8.210 nan 0.000 0.433 801 H N -1.059 117.867 119.070 -0.241 0.000 2.586 801 H HA 0.244 4.844 4.556 0.074 0.000 0.273 801 H C 1.132 176.410 175.328 -0.082 0.000 0.997 801 H CA 0.105 56.034 56.048 -0.199 0.000 1.177 801 H CB 0.596 30.154 29.762 -0.340 0.000 1.471 801 H HN 0.031 nan 8.280 nan 0.000 0.538 802 S N -0.540 115.178 115.700 0.030 0.000 2.817 802 S HA 0.143 4.657 4.470 0.074 0.000 0.262 802 S C 0.604 175.212 174.600 0.014 0.000 1.051 802 S CA -0.229 57.997 58.200 0.042 0.000 1.185 802 S CB 0.873 64.119 63.200 0.076 0.000 1.152 802 S HN 0.367 nan 8.310 nan 0.000 0.653 803 E N 1.650 121.842 120.200 -0.013 0.000 2.835 803 E HA 0.073 4.467 4.350 0.074 0.000 0.183 803 E C -1.102 175.476 176.600 -0.036 0.000 0.934 803 E CA -0.287 56.103 56.400 -0.016 0.000 1.324 803 E CB 0.315 30.014 29.700 -0.003 0.000 1.038 803 E HN 0.520 nan 8.360 nan 0.000 0.481 804 N N 0.832 119.494 118.700 -0.064 0.000 2.664 804 N HA -0.248 4.536 4.740 0.074 0.000 0.296 804 N C 0.353 175.822 175.510 -0.067 0.000 1.153 804 N CA 0.261 53.258 53.050 -0.089 0.000 0.765 804 N CB -0.814 37.626 38.487 -0.080 0.000 0.962 804 N HN 0.177 nan 8.380 nan 0.000 0.564 805 L N 2.115 123.294 121.223 -0.074 0.000 2.109 805 L HA -0.061 4.323 4.340 0.074 0.000 0.207 805 L C 1.955 178.857 176.870 0.053 0.000 1.086 805 L CA 2.211 57.047 54.840 -0.006 0.000 0.760 805 L CB -0.746 41.306 42.059 -0.012 0.000 0.910 805 L HN 0.814 nan 8.230 nan 0.000 0.437 806 N N -1.523 117.142 118.700 -0.058 0.000 2.588 806 N HA -0.270 4.514 4.740 0.074 0.000 0.190 806 N C 1.736 177.253 175.510 0.012 0.000 1.094 806 N CA 1.236 54.247 53.050 -0.066 0.000 0.921 806 N CB -0.362 37.981 38.487 -0.240 0.000 0.959 806 N HN 0.640 nan 8.380 nan 0.000 0.448 807 Q N -0.157 119.636 119.800 -0.010 0.000 2.297 807 Q HA 0.037 4.421 4.340 0.074 0.000 0.203 807 Q C -0.002 175.982 176.000 -0.027 0.000 0.931 807 Q CA 0.355 56.142 55.803 -0.028 0.000 0.885 807 Q CB 0.310 29.022 28.738 -0.044 0.000 0.991 807 Q HN 0.537 nan 8.270 nan 0.000 0.498 808 Q N 1.254 121.040 119.800 -0.022 0.000 2.472 808 Q HA 0.116 4.500 4.340 0.074 0.000 0.227 808 Q C 0.389 176.224 176.000 -0.275 0.000 1.156 808 Q CA -0.273 55.481 55.803 -0.082 0.000 0.924 808 Q CB 1.082 29.795 28.738 -0.042 0.000 1.354 808 Q HN 0.195 nan 8.270 nan 0.000 0.525 809 R N 2.913 123.216 120.500 -0.329 0.000 2.127 809 R HA -0.226 4.158 4.340 0.074 0.000 0.228 809 R C 1.391 177.313 176.300 -0.631 0.000 1.125 809 R CA 2.469 58.191 56.100 -0.631 0.000 0.904 809 R CB -0.205 29.981 30.300 -0.190 0.000 0.831 809 R HN 0.799 nan 8.270 nan 0.000 0.431 810 D N -0.467 119.836 120.400 -0.163 0.000 2.263 810 D HA -0.202 4.483 4.640 0.074 0.000 0.208 810 D C 1.613 177.922 176.300 0.015 0.000 0.971 810 D CA 1.282 55.296 54.000 0.024 0.000 0.867 810 D CB -0.242 40.569 40.800 0.017 0.000 0.929 810 D HN 0.366 nan 8.370 nan 0.000 0.492 811 E N 0.409 120.560 120.200 -0.082 0.000 2.047 811 E HA -0.198 4.196 4.350 0.074 0.000 0.191 811 E C 1.932 178.584 176.600 0.086 0.000 0.987 811 E CA 1.165 57.568 56.400 0.004 0.000 0.799 811 E CB -0.684 29.014 29.700 -0.004 0.000 0.752 811 E HN 0.596 nan 8.360 nan 0.000 0.449 812 Y N -2.584 117.762 120.300 0.077 0.000 2.571 812 Y HA 0.098 4.693 4.550 0.075 0.000 0.294 812 Y C 1.482 177.478 175.900 0.159 0.000 1.141 812 Y CA -0.119 58.022 58.100 0.068 0.000 1.308 812 Y CB -1.191 37.246 38.460 -0.039 0.000 1.002 812 Y HN 0.071 nan 8.280 nan 0.000 0.551 813 W N 1.048 122.521 121.300 0.288 0.000 2.576 813 W HA 0.143 4.843 4.660 0.066 0.000 0.270 813 W C 2.666 179.313 176.519 0.213 0.000 1.255 813 W CA 0.465 57.998 57.345 0.313 0.000 1.314 813 W CB 0.124 29.672 29.460 0.146 0.000 1.101 813 W HN -0.083 nan 8.180 nan 0.000 0.595 814 R N -0.107 120.607 120.500 0.356 0.000 2.161 814 R HA -0.076 4.308 4.340 0.074 0.000 0.213 814 R C 1.657 178.035 176.300 0.130 0.000 1.055 814 R CA 0.885 57.106 56.100 0.202 0.000 0.996 814 R CB -0.212 30.164 30.300 0.126 0.000 0.901 814 R HN 0.162 nan 8.270 nan 0.000 0.456 815 L N -0.298 121.018 121.223 0.155 0.000 2.209 815 L HA 0.002 4.386 4.340 0.074 0.000 0.207 815 L C 1.832 178.755 176.870 0.088 0.000 1.094 815 L CA 1.092 55.977 54.840 0.074 0.000 0.790 815 L CB -0.615 41.504 42.059 0.099 0.000 0.932 815 L HN 0.122 nan 8.230 nan 0.000 0.447 816 F N 0.562 120.519 119.950 0.012 0.000 2.186 816 F HA -0.174 4.393 4.527 0.067 0.000 0.299 816 F C 2.723 178.491 175.800 -0.055 0.000 1.090 816 F CA 1.437 59.367 58.000 -0.117 0.000 1.307 816 F CB -0.225 38.575 39.000 -0.333 0.000 1.019 816 F HN 0.001 nan 8.300 nan 0.000 0.489 817 R N 0.107 120.614 120.500 0.012 0.000 2.075 817 R HA -0.156 4.228 4.340 0.074 0.000 0.232 817 R C 2.229 178.475 176.300 -0.089 0.000 1.126 817 R CA 1.812 57.881 56.100 -0.052 0.000 0.963 817 R CB -0.306 30.047 30.300 0.088 0.000 0.858 817 R HN 0.402 nan 8.270 nan 0.000 0.435 818 Q N 0.167 119.892 119.800 -0.124 0.000 2.084 818 Q HA -0.149 4.235 4.340 0.074 0.000 0.202 818 Q C 2.238 178.139 176.000 -0.166 0.000 0.978 818 Q CA 1.696 57.334 55.803 -0.275 0.000 0.844 818 Q CB -0.115 28.195 28.738 -0.713 0.000 0.898 818 Q HN 0.438 nan 8.270 nan 0.000 0.426 819 I N 0.717 121.176 120.570 -0.185 0.000 2.286 819 I HA -0.284 3.930 4.170 0.074 0.000 0.248 819 I C 2.170 178.171 176.117 -0.194 0.000 1.115 819 I CA 1.021 62.225 61.300 -0.159 0.000 1.392 819 I CB -0.228 37.683 38.000 -0.150 0.000 1.065 819 I HN 0.176 nan 8.210 nan 0.000 0.418 820 L N 0.014 121.065 121.223 -0.286 0.000 2.072 820 L HA -0.151 4.233 4.340 0.074 0.000 0.205 820 L C 2.689 179.479 176.870 -0.134 0.000 1.079 820 L CA 1.068 55.740 54.840 -0.279 0.000 0.752 820 L CB -0.535 41.290 42.059 -0.390 0.000 0.906 820 L HN 0.189 nan 8.230 nan 0.000 0.436 821 E N 0.278 120.459 120.200 -0.032 0.000 2.085 821 E HA -0.237 4.157 4.350 0.074 0.000 0.194 821 E C 2.246 178.833 176.600 -0.022 0.000 0.994 821 E CA 1.523 57.970 56.400 0.079 0.000 0.801 821 E CB -0.166 29.714 29.700 0.300 0.000 0.743 821 E HN 0.477 nan 8.360 nan 0.000 0.453 822 A N 1.038 123.838 122.820 -0.033 0.000 1.873 822 A HA -0.117 4.247 4.320 0.074 0.000 0.215 822 A C 2.405 179.903 177.584 -0.144 0.000 1.186 822 A CA 1.028 52.952 52.037 -0.189 0.000 0.616 822 A CB -0.686 18.324 19.000 0.016 0.000 0.823 822 A HN 0.181 nan 8.150 nan 0.000 0.442 823 L N -0.590 120.520 121.223 -0.189 0.000 2.083 823 L HA -0.149 4.236 4.340 0.074 0.000 0.209 823 L C 2.900 179.490 176.870 -0.467 0.000 1.083 823 L CA 1.424 56.021 54.840 -0.406 0.000 0.752 823 L CB -0.491 41.307 42.059 -0.435 0.000 0.899 823 L HN 0.520 nan 8.230 nan 0.000 0.433 824 S N -0.642 114.928 115.700 -0.218 0.000 2.370 824 S HA -0.270 4.244 4.470 0.074 0.000 0.226 824 S C 2.063 176.655 174.600 -0.014 0.000 1.033 824 S CA 1.345 59.492 58.200 -0.088 0.000 1.011 824 S CB -0.334 62.851 63.200 -0.025 0.000 0.852 824 S HN 0.484 nan 8.310 nan 0.000 0.457 825 Y N 1.691 121.897 120.300 -0.156 0.000 2.133 825 Y HA -0.012 4.582 4.550 0.073 0.000 0.287 825 Y C 1.962 177.831 175.900 -0.052 0.000 1.134 825 Y CA 1.754 59.788 58.100 -0.110 0.000 1.133 825 Y CB -0.530 37.774 38.460 -0.259 0.000 0.987 825 Y HN 0.280 nan 8.280 nan 0.000 0.502 826 I N -0.236 120.337 120.570 0.004 0.000 2.127 826 I HA -0.421 3.793 4.170 0.074 0.000 0.241 826 I C 2.321 178.477 176.117 0.065 0.000 1.075 826 I CA 2.141 63.460 61.300 0.031 0.000 1.334 826 I CB -0.691 37.420 38.000 0.186 0.000 1.040 826 I HN 0.374 nan 8.210 nan 0.000 0.405 827 H N -0.960 118.112 119.070 0.002 0.000 2.387 827 H HA -0.146 4.453 4.556 0.072 0.000 0.299 827 H C 2.476 177.778 175.328 -0.043 0.000 1.090 827 H CA 1.048 57.094 56.048 -0.003 0.000 1.332 827 H CB 0.002 29.772 29.762 0.014 0.000 1.386 827 H HN 0.237 nan 8.280 nan 0.000 0.516 828 S N 0.325 116.049 115.700 0.040 0.000 2.465 828 S HA -0.136 4.378 4.470 0.074 0.000 0.241 828 S C 1.644 176.195 174.600 -0.082 0.000 1.000 828 S CA 0.988 59.170 58.200 -0.030 0.000 0.964 828 S CB 0.029 63.187 63.200 -0.070 0.000 0.763 828 S HN 0.361 nan 8.310 nan 0.000 0.512 829 Q N -0.466 119.266 119.800 -0.114 0.000 2.247 829 Q HA 0.307 4.691 4.340 0.074 0.000 0.204 829 Q C 1.343 177.311 176.000 -0.053 0.000 0.872 829 Q CA 0.617 56.347 55.803 -0.122 0.000 0.951 829 Q CB 0.285 28.896 28.738 -0.211 0.000 1.099 829 Q HN 0.605 nan 8.270 nan 0.000 0.501 830 G N 1.291 110.085 108.800 -0.010 0.000 2.159 830 G HA2 -0.268 3.736 3.960 0.074 0.000 0.256 830 G HA3 -0.268 3.736 3.960 0.074 0.000 0.256 830 G C 0.213 175.127 174.900 0.022 0.000 0.977 830 G CA 0.086 45.187 45.100 0.003 0.000 0.652 830 G HN 0.346 nan 8.290 nan 0.000 0.531 831 I N 0.965 121.565 120.570 0.050 0.000 2.385 831 I HA 0.510 4.725 4.170 0.074 0.000 0.294 831 I C 0.577 176.805 176.117 0.185 0.000 0.988 831 I CA -0.839 60.514 61.300 0.088 0.000 1.265 831 I CB 1.314 39.352 38.000 0.063 0.000 1.388 831 I HN -0.035 nan 8.210 nan 0.000 0.480 832 I N 4.982 125.651 120.570 0.165 0.000 2.404 832 I HA 0.183 4.397 4.170 0.074 0.000 0.293 832 I C 1.172 177.425 176.117 0.227 0.000 0.992 832 I CA -0.602 60.801 61.300 0.172 0.000 1.149 832 I CB 1.665 39.715 38.000 0.084 0.000 1.315 832 I HN 0.666 nan 8.210 nan 0.000 0.446 833 H N 6.821 125.967 119.070 0.126 0.000 2.270 833 H HA -0.071 4.529 4.556 0.074 0.000 0.299 833 H C 1.035 176.348 175.328 -0.025 0.000 1.077 833 H CA 2.278 58.297 56.048 -0.048 0.000 1.294 833 H CB 0.412 30.007 29.762 -0.279 0.000 1.371 833 H HN 0.638 nan 8.280 nan 0.000 0.491 834 R N -1.405 119.203 120.500 0.180 0.000 3.653 834 R HA -0.209 4.175 4.340 0.074 0.000 0.485 834 R C 0.050 176.419 176.300 0.114 0.000 0.840 834 R CA 1.136 57.279 56.100 0.071 0.000 1.409 834 R CB -1.727 28.607 30.300 0.056 0.000 2.089 834 R HN 0.388 nan 8.270 nan 0.000 0.482 835 N N 0.163 119.038 118.700 0.290 0.000 2.545 835 N HA 0.173 4.957 4.740 0.074 0.000 0.283 835 N C -1.213 174.259 175.510 -0.064 0.000 1.596 835 N CA -0.307 52.837 53.050 0.156 0.000 0.862 835 N CB 0.597 39.200 38.487 0.192 0.000 1.422 835 N HN 0.081 nan 8.380 nan 0.000 0.489 836 L N 1.414 122.445 121.223 -0.320 0.000 2.513 836 L HA 0.293 4.677 4.340 0.074 0.000 0.272 836 L C -0.209 176.420 176.870 -0.402 0.000 1.187 836 L CA 1.027 55.544 54.840 -0.539 0.000 0.895 836 L CB 0.209 42.005 42.059 -0.438 0.000 1.147 836 L HN 0.148 nan 8.230 nan 0.000 0.483 837 K N 4.214 124.353 120.400 -0.434 0.000 2.556 837 K HA 0.484 4.848 4.320 0.074 0.000 0.274 837 K C -2.599 173.769 176.600 -0.386 0.000 0.966 837 K CA -1.758 54.184 56.287 -0.576 0.000 0.865 837 K CB 1.609 33.898 32.500 -0.352 0.000 1.444 837 K HN 0.201 nan 8.250 nan 0.000 0.433 841 I N 2.689 123.065 120.570 -0.323 0.000 2.282 841 I HA 0.298 4.512 4.170 0.074 0.000 0.290 841 I C -0.244 175.740 176.117 -0.221 0.000 1.090 841 I CA -0.149 61.053 61.300 -0.164 0.000 1.231 841 I CB -1.472 36.461 38.000 -0.112 0.000 1.434 841 I HN -0.031 nan 8.210 nan 0.000 0.487 842 F N 5.826 125.787 119.950 0.018 0.000 2.410 842 F HA 0.360 4.931 4.527 0.074 0.000 0.334 842 F C 0.749 176.555 175.800 0.010 0.000 1.134 842 F CA -0.213 57.793 58.000 0.011 0.000 1.227 842 F CB 0.748 39.748 39.000 -0.001 0.000 1.194 842 F HN 0.171 nan 8.300 nan 0.000 0.571 843 I N 2.626 123.294 120.570 0.164 0.000 2.410 843 I HA 0.179 4.393 4.170 0.074 0.000 0.286 843 I C -0.403 175.775 176.117 0.103 0.000 1.009 843 I CA -1.016 60.343 61.300 0.099 0.000 1.111 843 I CB 0.811 38.844 38.000 0.056 0.000 1.262 843 I HN 0.528 nan 8.210 nan 0.000 0.443 844 D N 4.963 125.418 120.400 0.091 0.000 2.433 844 D HA 0.091 4.775 4.640 0.074 0.000 0.255 844 D C 0.738 177.072 176.300 0.057 0.000 1.226 844 D CA -0.324 53.718 54.000 0.070 0.000 1.015 844 D CB 0.899 41.742 40.800 0.071 0.000 1.091 844 D HN 0.483 nan 8.370 nan 0.000 0.527 845 E N -0.937 119.291 120.200 0.048 0.000 2.284 845 E HA -0.170 4.224 4.350 0.074 0.000 0.200 845 E C 0.732 177.357 176.600 0.043 0.000 1.008 845 E CA 1.045 57.470 56.400 0.042 0.000 0.829 845 E CB -0.026 29.697 29.700 0.038 0.000 0.744 845 E HN 0.278 nan 8.360 nan 0.000 0.491 846 S N -0.772 114.958 115.700 0.049 0.000 2.574 846 S HA 0.154 4.668 4.470 0.074 0.000 0.242 846 S C -0.089 174.540 174.600 0.048 0.000 0.982 846 S CA -0.276 57.953 58.200 0.048 0.000 0.977 846 S CB -0.070 63.163 63.200 0.055 0.000 0.814 846 S HN 0.199 nan 8.310 nan 0.000 0.464 847 R N 0.864 121.391 120.500 0.044 0.000 3.758 847 R HA -0.125 4.259 4.340 0.074 0.000 0.299 847 R C -0.992 175.326 176.300 0.029 0.000 1.182 847 R CA 0.463 56.585 56.100 0.037 0.000 0.809 847 R CB -1.860 28.459 30.300 0.032 0.000 1.249 847 R HN 0.359 nan 8.270 nan 0.000 0.497 848 N N -0.138 118.587 118.700 0.042 0.000 2.456 848 N HA 0.313 5.098 4.740 0.074 0.000 0.296 848 N C 0.086 175.600 175.510 0.007 0.000 1.102 848 N CA -0.475 52.586 53.050 0.019 0.000 0.924 848 N CB 1.663 40.217 38.487 0.112 0.000 1.186 848 N HN -0.144 nan 8.380 nan 0.000 0.492 849 V N 1.570 121.410 119.914 -0.122 0.000 2.775 849 V HA 0.176 4.340 4.120 0.074 0.000 0.299 849 V C 0.428 176.578 176.094 0.093 0.000 1.062 849 V CA 0.198 62.456 62.300 -0.069 0.000 1.063 849 V CB 0.700 32.398 31.823 -0.208 0.000 0.994 849 V HN 0.564 nan 8.190 nan 0.000 0.483 850 K N 4.226 124.731 120.400 0.174 0.000 2.731 850 K HA 0.383 4.747 4.320 0.074 0.000 0.257 850 K C -1.225 175.570 176.600 0.324 0.000 1.032 850 K CA -0.584 55.861 56.287 0.262 0.000 0.983 850 K CB 0.868 33.504 32.500 0.227 0.000 1.248 850 K HN 0.436 nan 8.250 nan 0.000 0.484 851 I N 2.624 123.368 120.570 0.291 0.000 2.588 851 I HA 0.314 4.528 4.170 0.074 0.000 0.283 851 I C 1.024 177.413 176.117 0.453 0.000 1.119 851 I CA 0.302 61.774 61.300 0.288 0.000 1.419 851 I CB 0.657 38.762 38.000 0.176 0.000 1.394 851 I HN 0.779 nan 8.210 nan 0.000 0.562 852 G N 3.211 112.319 108.800 0.513 0.000 2.827 852 G HA2 0.411 4.415 3.960 0.074 0.000 0.296 852 G HA3 0.411 4.415 3.960 0.074 0.000 0.296 852 G C -0.728 174.491 174.900 0.532 0.000 1.362 852 G CA -0.475 44.980 45.100 0.592 0.000 0.809 852 G HN 0.575 nan 8.290 nan 0.000 0.522 853 D N -1.358 119.355 120.400 0.521 0.000 2.803 853 D HA -0.174 4.511 4.640 0.074 0.000 0.233 853 D C -0.431 176.008 176.300 0.231 0.000 1.182 853 D CA 0.328 54.561 54.000 0.389 0.000 0.726 853 D CB -1.254 39.739 40.800 0.322 0.000 0.987 853 D HN 0.262 nan 8.370 nan 0.000 0.412 854 F N 0.449 120.372 119.950 -0.045 0.000 2.506 854 F HA 0.404 4.975 4.527 0.075 0.000 0.351 854 F C 1.977 177.665 175.800 -0.187 0.000 1.136 854 F CA 0.540 58.256 58.000 -0.473 0.000 1.298 854 F CB 0.677 39.407 39.000 -0.450 0.000 1.145 854 F HN 0.181 nan 8.300 nan 0.000 0.593 855 G N 3.694 112.468 108.800 -0.043 0.000 2.354 855 G HA2 0.332 4.337 3.960 0.074 0.000 0.266 855 G HA3 0.332 4.337 3.960 0.074 0.000 0.266 855 G C 0.620 175.566 174.900 0.077 0.000 1.242 855 G CA -0.442 44.697 45.100 0.065 0.000 0.923 855 G HN 0.733 nan 8.290 nan 0.000 0.476 856 L N 1.983 123.256 121.223 0.083 0.000 2.130 856 L HA 0.220 4.604 4.340 0.074 0.000 0.200 856 L C 2.014 178.922 176.870 0.064 0.000 1.075 856 L CA 0.860 55.738 54.840 0.064 0.000 0.768 856 L CB -0.417 41.682 42.059 0.067 0.000 0.933 856 L HN 0.571 nan 8.230 nan 0.000 0.451 857 A N 0.581 123.452 122.820 0.085 0.000 2.248 857 A HA 0.456 4.821 4.320 0.074 0.000 0.316 857 A C -0.443 177.202 177.584 0.101 0.000 1.101 857 A CA -0.501 51.586 52.037 0.083 0.000 0.875 857 A CB 0.510 19.571 19.000 0.103 0.000 1.207 857 A HN 0.144 nan 8.150 nan 0.000 0.504 858 K N 2.108 122.571 120.400 0.106 0.000 2.354 858 K HA 0.301 4.665 4.320 0.074 0.000 0.257 858 K C -1.138 175.539 176.600 0.129 0.000 1.062 858 K CA -0.437 55.942 56.287 0.154 0.000 0.971 858 K CB 0.291 32.900 32.500 0.181 0.000 1.305 858 K HN 0.820 nan 8.250 nan 0.000 0.449 886 G N -0.086 108.687 108.800 -0.045 0.000 2.576 886 G HA2 -0.059 3.945 3.960 0.074 0.000 0.210 886 G HA3 -0.059 3.945 3.960 0.074 0.000 0.210 886 G C 1.335 176.215 174.900 -0.033 0.000 1.143 886 G CA 1.326 46.396 45.100 -0.049 0.000 0.819 886 G HN 0.225 nan 8.290 nan 0.000 0.534 887 T N 0.794 115.367 114.554 0.031 0.000 3.067 887 T HA 0.480 4.874 4.350 0.074 0.000 0.261 887 T C 1.439 176.189 174.700 0.084 0.000 1.110 887 T CA 0.975 63.155 62.100 0.133 0.000 1.113 887 T CB -0.399 68.535 68.868 0.111 0.000 0.917 887 T HN 0.335 nan 8.240 nan 0.000 0.499 891 V N 2.031 122.012 119.914 0.112 0.000 2.686 891 V HA 0.556 4.720 4.120 0.074 0.000 0.295 891 V C 0.866 176.806 176.094 -0.256 0.000 1.055 891 V CA -0.548 61.733 62.300 -0.031 0.000 1.050 891 V CB 1.113 32.898 31.823 -0.062 0.000 0.984 891 V HN 0.299 nan 8.190 nan 0.000 0.482 892 A N 3.247 125.825 122.820 -0.403 0.000 2.511 892 A HA 0.320 4.685 4.320 0.074 0.000 0.242 892 A C 1.539 178.727 177.584 -0.660 0.000 1.069 892 A CA 0.376 51.913 52.037 -0.833 0.000 0.763 892 A CB 0.067 18.767 19.000 -0.500 0.000 1.001 892 A HN 1.151 nan 8.150 nan 0.000 0.498 893 T N -0.084 113.946 114.554 -0.874 0.000 2.881 893 T HA -0.169 4.225 4.350 0.074 0.000 0.270 893 T C 1.218 175.749 174.700 -0.281 0.000 1.068 893 T CA 1.461 63.262 62.100 -0.499 0.000 1.131 893 T CB -0.203 68.301 68.868 -0.607 0.000 0.871 893 T HN 0.818 nan 8.240 nan 0.000 0.479 894 E N 1.345 121.395 120.200 -0.251 0.000 2.481 894 E HA 0.011 4.405 4.350 0.074 0.000 0.195 894 E C 1.861 178.445 176.600 -0.027 0.000 1.047 894 E CA 0.309 56.651 56.400 -0.096 0.000 0.867 894 E CB -0.445 29.230 29.700 -0.043 0.000 0.858 894 E HN 0.494 nan 8.360 nan 0.000 0.513 895 V N 1.559 121.434 119.914 -0.065 0.000 2.535 895 V HA -0.114 4.050 4.120 0.074 0.000 0.246 895 V C 2.334 178.437 176.094 0.015 0.000 1.045 895 V CA 0.877 63.199 62.300 0.037 0.000 1.058 895 V CB -0.455 31.329 31.823 -0.064 0.000 0.689 895 V HN 0.219 nan 8.190 nan 0.000 0.461 896 L N 0.434 121.629 121.223 -0.047 0.000 2.784 896 L HA -0.025 4.359 4.340 0.074 0.000 0.247 896 L C 0.387 177.246 176.870 -0.018 0.000 1.162 896 L CA 0.649 55.468 54.840 -0.036 0.000 0.881 896 L CB -0.837 41.184 42.059 -0.064 0.000 1.032 896 L HN 0.416 nan 8.230 nan 0.000 0.446 903 N N -1.263 117.644 118.700 0.346 0.000 3.439 903 N HA 0.256 5.041 4.740 0.074 0.000 0.343 903 N C 0.240 175.782 175.510 0.053 0.000 1.597 903 N CA -0.225 52.935 53.050 0.184 0.000 0.733 903 N CB 0.068 38.589 38.487 0.058 0.000 1.973 903 N HN 0.735 nan 8.380 nan 0.000 0.646 904 E N -0.159 119.983 120.200 -0.096 0.000 2.515 904 E HA -0.097 4.298 4.350 0.074 0.000 0.201 904 E C 0.073 176.524 176.600 -0.249 0.000 1.071 904 E CA 0.733 56.937 56.400 -0.327 0.000 0.880 904 E CB -0.262 28.973 29.700 -0.775 0.000 0.828 904 E HN 0.420 nan 8.360 nan 0.000 0.540 905 K N 1.008 121.356 120.400 -0.086 0.000 2.486 905 K HA 0.048 4.412 4.320 0.074 0.000 0.194 905 K C 2.122 178.742 176.600 0.033 0.000 1.033 905 K CA 0.637 56.926 56.287 0.005 0.000 1.004 905 K CB -0.306 32.220 32.500 0.044 0.000 0.798 905 K HN 0.514 nan 8.250 nan 0.000 0.495 906 I N -1.514 119.023 120.570 -0.055 0.000 2.439 906 I HA -0.077 4.137 4.170 0.074 0.000 0.251 906 I C 0.396 176.526 176.117 0.022 0.000 1.139 906 I CA 0.556 61.805 61.300 -0.085 0.000 1.438 906 I CB -0.172 37.640 38.000 -0.313 0.000 1.085 906 I HN -0.205 nan 8.210 nan 0.000 0.427 910 S N 1.540 117.415 115.700 0.292 0.000 2.353 910 S HA -0.217 4.297 4.470 0.074 0.000 0.222 910 S C 1.643 176.323 174.600 0.133 0.000 1.035 910 S CA 1.869 60.200 58.200 0.219 0.000 1.025 910 S CB -0.682 62.578 63.200 0.100 0.000 0.902 910 S HN 0.433 nan 8.310 nan 0.000 0.440 911 L N 2.245 123.529 121.223 0.102 0.000 2.129 911 L HA -0.050 4.334 4.340 0.074 0.000 0.212 911 L C 2.113 179.106 176.870 0.206 0.000 1.087 911 L CA 1.952 56.871 54.840 0.131 0.000 0.757 911 L CB -1.269 40.863 42.059 0.121 0.000 0.896 911 L HN 0.294 nan 8.230 nan 0.000 0.434 912 G N -0.213 108.668 108.800 0.135 0.000 2.414 912 G HA2 -0.193 3.811 3.960 0.074 0.000 0.215 912 G HA3 -0.193 3.811 3.960 0.074 0.000 0.215 912 G C 1.500 176.466 174.900 0.110 0.000 1.188 912 G CA 0.842 46.008 45.100 0.110 0.000 0.783 912 G HN 0.354 nan 8.290 nan 0.000 0.537 913 I N 1.131 121.727 120.570 0.043 0.000 2.286 913 I HA -0.103 4.111 4.170 0.074 0.000 0.248 913 I C 2.786 179.084 176.117 0.302 0.000 1.115 913 I CA 0.915 62.285 61.300 0.117 0.000 1.392 913 I CB -0.938 37.168 38.000 0.176 0.000 1.065 913 I HN 0.193 nan 8.210 nan 0.000 0.418 914 I N -0.105 120.636 120.570 0.286 0.000 2.202 914 I HA -0.321 3.893 4.170 0.074 0.000 0.242 914 I C 2.518 178.770 176.117 0.225 0.000 1.091 914 I CA 1.240 62.679 61.300 0.233 0.000 1.368 914 I CB -0.472 37.580 38.000 0.087 0.000 1.058 914 I HN 0.052 nan 8.210 nan 0.000 0.410 915 F N 1.093 121.058 119.950 0.026 0.000 2.216 915 F HA -0.255 4.311 4.527 0.065 0.000 0.300 915 F C 2.165 177.872 175.800 -0.155 0.000 1.085 915 F CA 1.041 58.950 58.000 -0.152 0.000 1.326 915 F CB -0.618 38.204 39.000 -0.297 0.000 1.027 915 F HN 0.014 nan 8.300 nan 0.000 0.497 916 F N 1.146 121.020 119.950 -0.127 0.000 2.102 916 F HA -0.075 4.497 4.527 0.075 0.000 0.298 916 F C 1.581 177.298 175.800 -0.139 0.000 1.105 916 F CA 1.127 59.025 58.000 -0.171 0.000 1.239 916 F CB -0.580 38.387 39.000 -0.056 0.000 0.991 916 F HN -0.079 nan 8.300 nan 0.000 0.474 920 Y N 5.660 125.488 120.300 -0.788 0.000 2.322 920 Y HA 0.708 5.305 4.550 0.079 0.000 0.324 920 Y C -2.796 172.604 175.900 -0.833 0.000 1.027 920 Y CA -2.625 54.982 58.100 -0.822 0.000 1.179 920 Y CB 1.891 39.666 38.460 -1.143 0.000 1.136 920 Y HN -0.031 nan 8.280 nan 0.000 0.449 921 P HA 0.241 nan 4.420 nan 0.000 0.274 921 P C -1.223 175.474 177.300 -1.005 0.000 1.237 921 P CA 0.195 62.830 63.100 -0.776 0.000 0.793 921 P CB 1.270 32.675 31.700 -0.491 0.000 0.977 922 F N -0.307 119.482 119.950 -0.268 0.000 2.508 922 F HA 0.201 4.770 4.527 0.070 0.000 0.325 922 F C 1.814 177.555 175.800 -0.099 0.000 1.090 922 F CA -0.319 57.586 58.000 -0.158 0.000 0.945 922 F CB 1.760 40.741 39.000 -0.032 0.000 1.156 922 F HN 0.194 nan 8.300 nan 0.000 0.463 923 S N 0.195 115.967 115.700 0.119 0.000 2.335 923 S HA -0.060 4.454 4.470 0.074 0.000 0.216 923 S C 0.733 175.377 174.600 0.072 0.000 1.032 923 S CA 1.455 59.690 58.200 0.057 0.000 1.000 923 S CB -0.312 62.916 63.200 0.046 0.000 0.928 923 S HN 0.785 nan 8.310 nan 0.000 0.434 924 T N -1.319 113.284 114.554 0.082 0.000 2.888 924 T HA 0.698 5.092 4.350 0.074 0.000 0.288 924 T C 0.376 175.088 174.700 0.020 0.000 1.063 924 T CA -0.510 61.615 62.100 0.043 0.000 1.010 924 T CB 1.313 70.193 68.868 0.021 0.000 1.214 924 T HN 0.286 nan 8.240 nan 0.000 0.533 928 R N 1.639 121.857 120.500 -0.471 0.000 2.094 928 R HA -0.114 4.270 4.340 0.074 0.000 0.239 928 R C 2.171 178.167 176.300 -0.507 0.000 1.137 928 R CA 2.196 57.596 56.100 -1.167 0.000 0.943 928 R CB -0.234 29.426 30.300 -1.065 0.000 0.850 928 R HN -0.006 nan 8.270 nan 0.000 0.433 929 V N 1.725 121.460 119.914 -0.298 0.000 2.287 929 V HA -0.282 3.882 4.120 0.074 0.000 0.248 929 V C 1.934 177.952 176.094 -0.126 0.000 1.053 929 V CA 2.070 64.256 62.300 -0.189 0.000 1.027 929 V CB -0.647 31.097 31.823 -0.133 0.000 0.646 929 V HN 0.438 nan 8.190 nan 0.000 0.447 930 N N 0.092 118.745 118.700 -0.078 0.000 2.142 930 N HA -0.050 4.734 4.740 0.074 0.000 0.186 930 N C 1.778 177.285 175.510 -0.005 0.000 1.023 930 N CA 1.529 54.562 53.050 -0.028 0.000 0.852 930 N CB -0.290 38.202 38.487 0.009 0.000 0.998 930 N HN 0.441 nan 8.380 nan 0.000 0.424 931 I N 0.821 121.427 120.570 0.061 0.000 2.233 931 I HA -0.174 4.041 4.170 0.074 0.000 0.243 931 I C 1.910 177.994 176.117 -0.056 0.000 1.093 931 I CA 0.804 62.183 61.300 0.131 0.000 1.380 931 I CB -0.188 38.129 38.000 0.527 0.000 1.067 931 I HN 0.035 nan 8.210 nan 0.000 0.413 932 L N 0.370 121.532 121.223 -0.101 0.000 2.217 932 L HA -0.153 4.231 4.340 0.074 0.000 0.211 932 L C 2.507 179.253 176.870 -0.205 0.000 1.107 932 L CA 0.900 55.602 54.840 -0.230 0.000 0.783 932 L CB -0.540 41.388 42.059 -0.219 0.000 0.919 932 L HN 0.165 nan 8.230 nan 0.000 0.442 933 K N 1.102 121.415 120.400 -0.146 0.000 2.026 933 K HA -0.181 4.184 4.320 0.074 0.000 0.208 933 K C 2.051 178.591 176.600 -0.101 0.000 1.048 933 K CA 1.511 57.733 56.287 -0.108 0.000 0.929 933 K CB 0.060 32.510 32.500 -0.082 0.000 0.713 933 K HN 0.121 nan 8.250 nan 0.000 0.439 934 K N 0.086 120.417 120.400 -0.114 0.000 2.148 934 K HA -0.066 4.298 4.320 0.074 0.000 0.204 934 K C 2.004 178.501 176.600 -0.171 0.000 1.050 934 K CA 1.179 57.397 56.287 -0.114 0.000 0.942 934 K CB -0.066 32.372 32.500 -0.103 0.000 0.724 934 K HN 0.125 nan 8.250 nan 0.000 0.446 935 L N 0.489 121.545 121.223 -0.277 0.000 2.056 935 L HA -0.124 4.260 4.340 0.074 0.000 0.207 935 L C 2.109 178.876 176.870 -0.173 0.000 1.078 935 L CA 1.200 55.806 54.840 -0.390 0.000 0.749 935 L CB -0.217 41.452 42.059 -0.650 0.000 0.901 935 L HN 0.097 nan 8.230 nan 0.000 0.433 936 R N -0.009 120.437 120.500 -0.089 0.000 2.323 936 R HA 0.005 4.390 4.340 0.074 0.000 0.198 936 R C 1.173 177.576 176.300 0.172 0.000 0.988 936 R CA 0.230 56.371 56.100 0.069 0.000 1.041 936 R CB -0.208 30.107 30.300 0.025 0.000 0.926 936 R HN 0.402 nan 8.270 nan 0.000 0.476 937 S N -0.107 115.650 115.700 0.094 0.000 2.617 937 S HA 0.036 4.551 4.470 0.074 0.000 0.259 937 S C 1.683 176.329 174.600 0.076 0.000 1.301 937 S CA -0.387 57.869 58.200 0.093 0.000 0.984 937 S CB 1.270 64.467 63.200 -0.004 0.000 0.954 937 S HN 0.028 nan 8.310 nan 0.000 0.572 938 V N -0.883 119.013 119.914 -0.030 0.000 2.626 938 V HA -0.042 4.122 4.120 0.074 0.000 0.252 938 V C 2.080 178.029 176.094 -0.241 0.000 1.067 938 V CA 1.718 63.866 62.300 -0.252 0.000 1.081 938 V CB -1.682 30.075 31.823 -0.111 0.000 0.686 938 V HN 0.993 nan 8.190 nan 0.000 0.468 939 S N 0.154 115.779 115.700 -0.124 0.000 2.558 939 S HA 0.238 4.752 4.470 0.074 0.000 0.217 939 S C 1.157 175.710 174.600 -0.077 0.000 0.975 939 S CA 0.228 58.374 58.200 -0.089 0.000 0.912 939 S CB -0.701 62.465 63.200 -0.055 0.000 0.776 939 S HN 0.898 nan 8.310 nan 0.000 0.526 940 I N 1.691 122.204 120.570 -0.095 0.000 4.891 940 I HA -0.252 3.962 4.170 0.074 0.000 0.126 940 I C -0.247 175.809 176.117 -0.102 0.000 1.208 940 I CA 0.481 61.716 61.300 -0.108 0.000 2.657 940 I CB -0.459 37.505 38.000 -0.060 0.000 1.997 940 I HN 0.508 nan 8.210 nan 0.000 0.324 941 E N 5.496 125.606 120.200 -0.150 0.000 2.227 941 E HA 0.454 4.848 4.350 0.074 0.000 0.282 941 E C -0.764 175.693 176.600 -0.239 0.000 1.015 941 E CA -0.648 55.694 56.400 -0.098 0.000 0.823 941 E CB 0.829 30.488 29.700 -0.068 0.000 1.081 941 E HN 0.404 nan 8.360 nan 0.000 0.396 942 F N 4.827 124.631 119.950 -0.243 0.000 2.397 942 F HA 0.332 4.889 4.527 0.050 0.000 0.331 942 F C -1.484 174.209 175.800 -0.177 0.000 1.090 942 F CA -1.949 55.847 58.000 -0.340 0.000 1.065 942 F CB 0.950 39.559 39.000 -0.651 0.000 1.184 942 F HN 0.397 nan 8.300 nan 0.000 0.499 943 P HA -0.032 nan 4.420 nan 0.000 0.267 943 P C -2.219 175.163 177.300 0.136 0.000 1.201 943 P CA -0.881 62.294 63.100 0.124 0.000 0.775 943 P CB 0.428 32.235 31.700 0.179 0.000 0.854 944 P HA -0.165 nan 4.420 nan 0.000 0.216 944 P C 0.531 177.908 177.300 0.127 0.000 1.153 944 P CA 1.478 64.644 63.100 0.110 0.000 0.848 944 P CB -0.043 31.711 31.700 0.089 0.000 0.787 945 D N -1.029 119.465 120.400 0.157 0.000 2.358 945 D HA 0.003 4.688 4.640 0.074 0.000 0.241 945 D C 0.299 176.670 176.300 0.118 0.000 1.094 945 D CA 0.062 54.154 54.000 0.153 0.000 0.907 945 D CB -1.208 39.721 40.800 0.214 0.000 0.893 945 D HN 0.124 nan 8.370 nan 0.000 0.528 946 F N 1.559 121.447 119.950 -0.104 0.000 2.578 946 F HA -0.026 4.550 4.527 0.082 0.000 0.381 946 F C 1.056 176.781 175.800 -0.126 0.000 1.069 946 F CA -0.273 57.594 58.000 -0.222 0.000 1.231 946 F CB 0.534 39.435 39.000 -0.164 0.000 1.086 946 F HN -0.159 nan 8.300 nan 0.000 0.564 947 D N 6.063 126.079 120.400 -0.641 0.000 2.671 947 D HA -0.075 4.609 4.640 0.074 0.000 0.228 947 D C 0.758 176.808 176.300 -0.417 0.000 1.102 947 D CA 0.293 54.038 54.000 -0.425 0.000 1.044 947 D CB -0.117 40.450 40.800 -0.388 0.000 1.113 947 D HN 0.609 nan 8.370 nan 0.000 0.480 948 D N 0.631 120.934 120.400 -0.162 0.000 2.393 948 D HA -0.184 4.501 4.640 0.074 0.000 0.220 948 D C 1.414 177.678 176.300 -0.060 0.000 0.974 948 D CA 0.787 54.780 54.000 -0.011 0.000 0.931 948 D CB 0.419 41.256 40.800 0.062 0.000 0.889 948 D HN 0.416 nan 8.370 nan 0.000 0.512 949 N N -0.161 118.484 118.700 -0.092 0.000 2.511 949 N HA -0.049 4.735 4.740 0.074 0.000 0.190 949 N C 0.685 176.154 175.510 -0.069 0.000 1.037 949 N CA 0.223 53.233 53.050 -0.067 0.000 0.895 949 N CB 0.437 38.891 38.487 -0.054 0.000 1.149 949 N HN -0.185 nan 8.380 nan 0.000 0.437 953 V N 1.688 121.637 119.914 0.059 0.000 2.358 953 V HA -0.134 4.030 4.120 0.074 0.000 0.246 953 V C 1.321 177.552 176.094 0.228 0.000 1.047 953 V CA 2.644 65.000 62.300 0.093 0.000 1.035 953 V CB -0.077 31.844 31.823 0.164 0.000 0.658 953 V HN 0.421 nan 8.190 nan 0.000 0.452 954 E N 0.542 120.913 120.200 0.284 0.000 2.058 954 E HA -0.245 4.149 4.350 0.074 0.000 0.194 954 E C 2.266 178.965 176.600 0.165 0.000 0.997 954 E CA 1.954 58.474 56.400 0.199 0.000 0.801 954 E CB -0.419 29.214 29.700 -0.112 0.000 0.746 954 E HN 0.668 nan 8.360 nan 0.000 0.450 955 K N 1.120 121.612 120.400 0.153 0.000 2.103 955 K HA -0.246 4.118 4.320 0.074 0.000 0.207 955 K C 2.123 178.737 176.600 0.023 0.000 1.048 955 K CA 1.438 57.786 56.287 0.102 0.000 0.930 955 K CB -0.014 32.482 32.500 -0.006 0.000 0.716 955 K HN -0.040 nan 8.250 nan 0.000 0.444 956 K N 0.969 121.372 120.400 0.005 0.000 2.002 956 K HA -0.145 4.219 4.320 0.074 0.000 0.209 956 K C 2.148 178.805 176.600 0.095 0.000 1.048 956 K CA 1.631 57.896 56.287 -0.036 0.000 0.930 956 K CB -0.196 32.185 32.500 -0.197 0.000 0.714 956 K HN 0.175 nan 8.250 nan 0.000 0.438 957 I N 1.311 121.999 120.570 0.198 0.000 2.099 957 I HA -0.341 3.873 4.170 0.074 0.000 0.239 957 I C 2.463 178.760 176.117 0.300 0.000 1.066 957 I CA 1.469 62.975 61.300 0.344 0.000 1.324 957 I CB -0.376 37.883 38.000 0.432 0.000 1.037 957 I HN 0.207 nan 8.210 nan 0.000 0.401 958 I N 0.024 120.771 120.570 0.294 0.000 2.151 958 I HA -0.319 3.895 4.170 0.074 0.000 0.243 958 I C 2.821 179.066 176.117 0.213 0.000 1.080 958 I CA 1.159 62.620 61.300 0.268 0.000 1.339 958 I CB -0.564 37.625 38.000 0.315 0.000 1.039 958 I HN 0.269 nan 8.210 nan 0.000 0.409 959 R N 1.394 122.046 120.500 0.254 0.000 2.083 959 R HA -0.153 4.231 4.340 0.074 0.000 0.237 959 R C 2.194 178.583 176.300 0.149 0.000 1.137 959 R CA 1.734 57.965 56.100 0.219 0.000 0.951 959 R CB -0.732 29.658 30.300 0.150 0.000 0.851 959 R HN 0.384 nan 8.270 nan 0.000 0.434 960 L N 0.433 121.756 121.223 0.166 0.000 2.201 960 L HA -0.125 4.259 4.340 0.074 0.000 0.212 960 L C 2.402 179.370 176.870 0.163 0.000 1.105 960 L CA 0.692 55.638 54.840 0.176 0.000 0.775 960 L CB -0.226 41.977 42.059 0.239 0.000 0.913 960 L HN 0.152 nan 8.230 nan 0.000 0.440 961 L N -0.765 120.549 121.223 0.152 0.000 2.131 961 L HA -0.119 4.265 4.340 0.074 0.000 0.206 961 L C 1.952 178.816 176.870 -0.009 0.000 1.087 961 L CA 0.521 55.426 54.840 0.108 0.000 0.767 961 L CB -0.167 41.968 42.059 0.128 0.000 0.917 961 L HN 0.200 nan 8.230 nan 0.000 0.441 962 I N -0.221 120.295 120.570 -0.090 0.000 3.564 962 I HA -0.042 4.172 4.170 0.074 0.000 0.294 962 I C 0.549 176.730 176.117 0.106 0.000 1.289 962 I CA 0.167 61.306 61.300 -0.269 0.000 1.325 962 I CB -1.560 36.267 38.000 -0.290 0.000 1.039 962 I HN 0.185 nan 8.210 nan 0.000 0.474 963 D N 0.553 121.060 120.400 0.179 0.000 2.449 963 D HA -0.079 4.605 4.640 0.074 0.000 0.236 963 D C 1.384 177.924 176.300 0.400 0.000 1.149 963 D CA 0.493 54.649 54.000 0.260 0.000 0.878 963 D CB 0.574 41.482 40.800 0.181 0.000 1.198 963 D HN 0.267 nan 8.370 nan 0.000 0.446 964 H N 1.041 120.194 119.070 0.138 0.000 2.539 964 H HA 0.034 4.631 4.556 0.068 0.000 0.267 964 H C -0.222 175.153 175.328 0.079 0.000 0.982 964 H CA -0.082 56.037 56.048 0.119 0.000 1.146 964 H CB 0.535 30.342 29.762 0.074 0.000 1.382 964 H HN 0.319 nan 8.280 nan 0.000 0.577 965 D N 0.640 121.158 120.400 0.197 0.000 2.454 965 D HA 0.129 4.813 4.640 0.074 0.000 0.225 965 D C -1.815 174.552 176.300 0.112 0.000 1.081 965 D CA -2.644 51.431 54.000 0.125 0.000 0.864 965 D CB 1.515 42.375 40.800 0.100 0.000 1.040 965 D HN -0.090 nan 8.370 nan 0.000 0.517 966 P HA -0.242 nan 4.420 nan 0.000 0.219 966 P C 0.443 177.791 177.300 0.080 0.000 1.159 966 P CA 1.601 64.751 63.100 0.084 0.000 0.944 966 P CB 0.074 31.813 31.700 0.064 0.000 0.792 967 N N -1.349 117.391 118.700 0.067 0.000 2.588 967 N HA -0.126 4.658 4.740 0.074 0.000 0.190 967 N C 1.335 176.886 175.510 0.069 0.000 1.094 967 N CA 0.753 53.839 53.050 0.059 0.000 0.921 967 N CB -0.326 38.190 38.487 0.048 0.000 0.959 967 N HN 0.192 nan 8.380 nan 0.000 0.448 968 K N 0.284 120.735 120.400 0.085 0.000 2.352 968 K HA 0.144 4.508 4.320 0.074 0.000 0.194 968 K C 0.188 176.855 176.600 0.111 0.000 1.038 968 K CA 0.060 56.403 56.287 0.094 0.000 1.023 968 K CB 0.406 32.965 32.500 0.098 0.000 0.840 968 K HN 0.128 nan 8.250 nan 0.000 0.519 969 R N 2.304 122.874 120.500 0.117 0.000 2.298 969 R HA 0.101 4.485 4.340 0.074 0.000 0.310 969 R C -2.368 174.000 176.300 0.114 0.000 1.068 969 R CA -1.523 54.656 56.100 0.131 0.000 0.957 969 R CB 0.664 31.051 30.300 0.145 0.000 1.003 969 R HN -0.022 nan 8.270 nan 0.000 0.454 970 P HA 0.057 nan 4.420 nan 0.000 0.276 970 P C -0.015 177.343 177.300 0.097 0.000 1.235 970 P CA -0.183 62.977 63.100 0.100 0.000 0.772 970 P CB 1.227 32.996 31.700 0.115 0.000 0.871 971 G N 2.370 111.217 108.800 0.078 0.000 2.712 971 G HA2 0.225 4.229 3.960 0.074 0.000 0.258 971 G HA3 0.225 4.229 3.960 0.074 0.000 0.258 971 G C 1.197 176.142 174.900 0.076 0.000 1.241 971 G CA 0.138 45.297 45.100 0.099 0.000 0.923 971 G HN 0.504 nan 8.290 nan 0.000 0.548 972 A N -0.175 122.693 122.820 0.081 0.000 1.854 972 A HA -0.008 4.356 4.320 0.074 0.000 0.214 972 A C 2.410 179.975 177.584 -0.032 0.000 1.192 972 A CA 2.080 54.108 52.037 -0.014 0.000 0.611 972 A CB -0.522 18.430 19.000 -0.081 0.000 0.832 972 A HN 0.561 nan 8.150 nan 0.000 0.442 973 R N 0.512 121.008 120.500 -0.007 0.000 2.083 973 R HA -0.137 4.247 4.340 0.074 0.000 0.237 973 R C 2.309 178.591 176.300 -0.031 0.000 1.137 973 R CA 2.855 58.948 56.100 -0.013 0.000 0.951 973 R CB -1.542 28.763 30.300 0.008 0.000 0.851 973 R HN 0.603 nan 8.270 nan 0.000 0.434 974 T N -1.570 112.966 114.554 -0.029 0.000 2.881 974 T HA -0.084 4.310 4.350 0.074 0.000 0.270 974 T C 1.988 176.618 174.700 -0.116 0.000 1.068 974 T CA 1.255 63.316 62.100 -0.065 0.000 1.131 974 T CB -0.303 68.537 68.868 -0.047 0.000 0.871 974 T HN 0.258 nan 8.240 nan 0.000 0.479 975 L N -0.284 120.893 121.223 -0.075 0.000 2.217 975 L HA 0.235 4.620 4.340 0.074 0.000 0.211 975 L C 2.440 179.264 176.870 -0.077 0.000 1.107 975 L CA 0.805 55.602 54.840 -0.072 0.000 0.783 975 L CB -0.191 41.882 42.059 0.024 0.000 0.919 975 L HN 0.319 nan 8.230 nan 0.000 0.442 976 L N -0.549 120.632 121.223 -0.070 0.000 2.395 976 L HA -0.091 4.293 4.340 0.074 0.000 0.218 976 L C 1.396 178.227 176.870 -0.066 0.000 1.130 976 L CA 0.434 55.243 54.840 -0.052 0.000 0.826 976 L CB -0.235 41.800 42.059 -0.040 0.000 0.941 976 L HN 0.314 nan 8.230 nan 0.000 0.451 977 N N -1.155 117.484 118.700 -0.103 0.000 2.236 977 N HA -0.016 4.768 4.740 0.074 0.000 0.196 977 N C 1.822 177.214 175.510 -0.196 0.000 1.114 977 N CA 0.752 53.735 53.050 -0.112 0.000 0.859 977 N CB 0.467 38.902 38.487 -0.087 0.000 0.982 977 N HN 0.251 nan 8.380 nan 0.000 0.493 978 S N -0.272 115.235 115.700 -0.322 0.000 2.428 978 S HA 0.068 4.582 4.470 0.074 0.000 0.230 978 S C 1.647 175.970 174.600 -0.462 0.000 1.014 978 S CA 0.940 58.751 58.200 -0.647 0.000 0.957 978 S CB -0.233 62.197 63.200 -1.283 0.000 0.784 978 S HN 0.329 nan 8.310 nan 0.000 0.499 979 G N -0.091 108.592 108.800 -0.194 0.000 2.159 979 G HA2 -0.210 3.794 3.960 0.074 0.000 0.256 979 G HA3 -0.210 3.794 3.960 0.074 0.000 0.256 979 G C 0.349 175.337 174.900 0.146 0.000 0.977 979 G CA 0.320 45.406 45.100 -0.023 0.000 0.652 979 G HN 0.486 nan 8.290 nan 0.000 0.531 980 W N 0.116 121.427 121.300 0.018 0.000 2.770 980 W HA 0.454 5.143 4.660 0.048 0.000 0.256 980 W C 1.282 177.752 176.519 -0.082 0.000 1.291 980 W CA 0.146 57.499 57.345 0.014 0.000 1.396 980 W CB -0.557 28.964 29.460 0.101 0.000 1.114 980 W HN 0.260 nan 8.180 nan 0.000 0.637 981 L N 0.621 121.915 121.223 0.119 0.000 2.421 981 L HA 0.368 4.752 4.340 0.074 0.000 0.263 981 L C -1.647 175.082 176.870 -0.236 0.000 1.122 981 L CA -1.827 52.936 54.840 -0.129 0.000 0.804 981 L CB -0.948 41.174 42.059 0.105 0.000 1.150 981 L HN -0.432 nan 8.230 nan 0.000 0.457 982 P HA 0.042 nan 4.420 nan 0.000 0.269 982 P C -0.999 176.228 177.300 -0.121 0.000 1.217 982 P CA -0.445 62.478 63.100 -0.296 0.000 0.783 982 P CB 0.300 31.785 31.700 -0.359 0.000 0.898 983 V N 2.191 122.054 119.914 -0.086 0.000 2.485 983 V HA 0.025 4.189 4.120 0.074 0.000 0.287 983 V C 1.079 177.161 176.094 -0.021 0.000 1.022 983 V CA 0.030 62.306 62.300 -0.040 0.000 1.067 983 V CB -0.404 31.399 31.823 -0.032 0.000 0.967 983 V HN 0.482 nan 8.190 nan 0.000 0.479 984 K N 0.000 120.399 120.400 -0.001 0.000 2.780 984 K HA 0.000 4.364 4.320 0.074 0.000 0.191 984 K CA 0.000 56.298 56.287 0.018 0.000 0.838 984 K CB 0.000 32.520 32.500 0.033 0.000 1.064 984 K HN 0.000 nan 8.250 nan 0.000 0.543