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_A DATA FIRST_RESID 592 DATA SEQUENCE SLRYASDFEE IAVLGQGAFG QVVKARNALD SRYYAIKKIR HTEEKLSTIL DATA SEQUENCE SEVXLLASLN HQYVVRYYAA WLEXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXRRNF VXXXXXXKKK STLFIQXEYC DATA SEQUENCE ENRTLYDLIH SENLNQQRDE YWRLFRQILE ALSYIHSQGI IHRNLKPXNI DATA SEQUENCE FIDESRNVKI GDFGLAKNXX XXXXXXXXXX XXXXXXXXXX XXAIGTAXYV DATA SEQUENCE ATEVLDXXGH YNEKIDXYSL GIIFFEXIYP FSTGXERVNI LKKLRSVSIE DATA SEQUENCE FPPDFDDNKX KVEKKIIRLL IDHDPNKRPG ARTLLNSGWL PVKHQDEVIK DATA SEQUENCE EALK 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 0.000 174.589 174.600 -0.019 0.000 1.055 592 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 592 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 593 L N 1.497 122.719 121.223 -0.002 0.000 2.488 593 L HA 0.550 4.889 4.340 -0.000 0.000 0.249 593 L C 2.306 179.126 176.870 -0.082 0.000 1.151 593 L CA -1.033 53.789 54.840 -0.029 0.000 0.806 593 L CB 0.209 42.288 42.059 0.033 0.000 1.261 593 L HN 0.961 nan 8.230 nan 0.000 0.484 594 R N -0.493 119.887 120.500 -0.200 0.000 2.113 594 R HA -0.273 4.067 4.340 -0.000 0.000 0.244 594 R C 2.148 178.393 176.300 -0.093 0.000 1.142 594 R CA 2.108 58.004 56.100 -0.339 0.000 0.953 594 R CB -0.398 29.344 30.300 -0.930 0.000 0.860 594 R HN 0.598 nan 8.270 nan 0.000 0.438 595 Y N 0.447 120.662 120.300 -0.141 0.000 2.089 595 Y HA -0.168 4.382 4.550 -0.000 0.000 0.282 595 Y C 2.169 178.140 175.900 0.117 0.000 1.139 595 Y CA 1.496 59.611 58.100 0.025 0.000 1.123 595 Y CB -0.926 37.299 38.460 -0.390 0.000 0.980 595 Y HN 0.204 nan 8.280 nan 0.000 0.493 596 A N -0.605 122.192 122.820 -0.038 0.000 1.978 596 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 596 A C 2.429 179.950 177.584 -0.106 0.000 1.170 596 A CA 2.506 54.471 52.037 -0.120 0.000 0.636 596 A CB -1.205 17.784 19.000 -0.019 0.000 0.810 596 A HN 0.597 nan 8.150 nan 0.000 0.448 597 S N -1.247 114.404 115.700 -0.081 0.000 2.458 597 S HA -0.016 4.454 4.470 -0.000 0.000 0.223 597 S C 1.091 175.600 174.600 -0.153 0.000 1.019 597 S CA 1.023 59.158 58.200 -0.107 0.000 0.937 597 S CB -0.118 63.017 63.200 -0.107 0.000 0.788 597 S HN 0.421 nan 8.310 nan 0.000 0.511 598 D N -0.011 120.294 120.400 -0.159 0.000 2.388 598 D HA 0.371 5.011 4.640 -0.000 0.000 0.208 598 D C -0.550 175.382 176.300 -0.613 0.000 1.035 598 D CA 0.314 54.085 54.000 -0.381 0.000 0.875 598 D CB 0.218 40.734 40.800 -0.474 0.000 0.984 598 D HN 0.369 nan 8.370 nan 0.000 0.508 599 F N 0.496 120.350 119.950 -0.160 0.000 2.561 599 F HA 0.371 4.898 4.527 -0.000 0.000 0.321 599 F C 0.337 176.006 175.800 -0.218 0.000 1.065 599 F CA -1.128 56.785 58.000 -0.144 0.000 0.934 599 F CB 1.742 40.715 39.000 -0.044 0.000 1.215 599 F HN -0.411 nan 8.300 nan 0.000 0.471 600 E N 1.837 122.075 120.200 0.063 0.000 2.114 600 E HA 0.152 4.502 4.350 -0.000 0.000 0.266 600 E C -1.036 175.620 176.600 0.093 0.000 0.896 600 E CA -0.493 55.916 56.400 0.014 0.000 0.750 600 E CB 1.084 30.783 29.700 -0.002 0.000 1.121 600 E HN 0.711 nan 8.360 nan 0.000 0.413 601 E N 4.405 124.644 120.200 0.065 0.000 2.324 601 E HA 0.064 4.413 4.350 -0.000 0.000 0.271 601 E C 0.443 177.116 176.600 0.122 0.000 1.028 601 E CA 0.129 56.618 56.400 0.150 0.000 0.890 601 E CB 0.717 30.522 29.700 0.174 0.000 1.004 601 E HN 0.640 nan 8.360 nan 0.000 0.431 602 I N 2.876 123.528 120.570 0.137 0.000 3.300 602 I HA 0.301 4.471 4.170 -0.000 0.000 0.279 602 I C 0.573 176.738 176.117 0.080 0.000 1.172 602 I CA 0.129 61.492 61.300 0.106 0.000 1.431 602 I CB 0.531 38.607 38.000 0.127 0.000 1.240 602 I HN 0.490 nan 8.210 nan 0.000 0.453 603 A N 0.082 122.951 122.820 0.083 0.000 2.586 603 A HA 0.606 4.926 4.320 -0.000 0.000 0.291 603 A C -1.391 176.240 177.584 0.078 0.000 1.062 603 A CA -0.396 51.682 52.037 0.069 0.000 0.666 603 A CB 1.097 20.126 19.000 0.048 0.000 1.281 603 A HN -0.192 nan 8.150 nan 0.000 0.421 604 V N 2.271 122.225 119.914 0.068 0.000 2.385 604 V HA 0.230 4.350 4.120 -0.000 0.000 0.269 604 V C 1.035 177.169 176.094 0.067 0.000 1.043 604 V CA 0.004 62.343 62.300 0.065 0.000 0.906 604 V CB 0.716 32.569 31.823 0.049 0.000 0.995 604 V HN 0.786 nan 8.190 nan 0.000 0.467 605 L N 3.911 125.183 121.223 0.080 0.000 2.209 605 L HA 0.401 4.741 4.340 -0.000 0.000 0.207 605 L C 1.150 178.062 176.870 0.069 0.000 1.094 605 L CA 1.077 55.974 54.840 0.095 0.000 0.790 605 L CB -0.028 42.111 42.059 0.135 0.000 0.932 605 L HN 0.807 nan 8.230 nan 0.000 0.447 606 G N -1.423 107.407 108.800 0.051 0.000 2.559 606 G HA2 0.437 4.397 3.960 -0.000 0.000 0.291 606 G HA3 0.437 4.397 3.960 -0.000 0.000 0.291 606 G C -1.826 173.081 174.900 0.012 0.000 1.424 606 G CA -0.489 44.629 45.100 0.031 0.000 0.786 606 G HN -0.202 nan 8.290 nan 0.000 0.485 607 Q N -0.139 119.659 119.800 -0.003 0.000 2.325 607 Q HA 0.574 4.914 4.340 -0.000 0.000 0.270 607 Q C 0.099 176.077 176.000 -0.036 0.000 1.020 607 Q CA -0.580 55.211 55.803 -0.020 0.000 0.785 607 Q CB 2.130 30.852 28.738 -0.026 0.000 1.259 607 Q HN 0.819 nan 8.270 nan 0.000 0.452 608 G N 0.426 109.198 108.800 -0.047 0.000 2.552 608 G HA2 0.495 4.455 3.960 -0.000 0.000 0.318 608 G HA3 0.495 4.455 3.960 -0.000 0.000 0.318 608 G C 0.578 175.389 174.900 -0.149 0.000 1.240 608 G CA 0.002 45.059 45.100 -0.071 0.000 1.002 608 G HN 0.582 nan 8.290 nan 0.000 0.493 609 A N -0.803 121.846 122.820 -0.285 0.000 1.930 609 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 609 A C 1.331 178.542 177.584 -0.622 0.000 1.175 609 A CA 1.048 52.743 52.037 -0.570 0.000 0.627 609 A CB -0.325 18.095 19.000 -0.968 0.000 0.815 609 A HN 0.530 nan 8.150 nan 0.000 0.443 610 F N -0.915 119.030 119.950 -0.007 0.000 2.708 610 F HA 0.523 5.050 4.527 -0.000 0.000 0.300 610 F C 0.921 176.685 175.800 -0.061 0.000 1.118 610 F CA 0.300 58.289 58.000 -0.018 0.000 1.307 610 F CB 0.619 39.636 39.000 0.028 0.000 0.986 610 F HN 0.365 nan 8.300 nan 0.000 0.522 611 G N 0.135 108.955 108.800 0.033 0.000 2.347 611 G HA2 0.220 4.180 3.960 -0.000 0.000 0.303 611 G HA3 0.220 4.180 3.960 -0.000 0.000 0.303 611 G C -1.762 173.112 174.900 -0.044 0.000 1.481 611 G CA -1.162 43.924 45.100 -0.024 0.000 0.914 611 G HN -0.007 nan 8.290 nan 0.000 0.638 612 Q N -0.866 118.903 119.800 -0.053 0.000 2.260 612 Q HA 0.631 4.971 4.340 -0.000 0.000 0.238 612 Q C -0.448 175.525 176.000 -0.046 0.000 0.948 612 Q CA -0.835 54.948 55.803 -0.033 0.000 0.895 612 Q CB 2.579 31.313 28.738 -0.007 0.000 1.218 612 Q HN 0.323 nan 8.270 nan 0.000 0.470 613 V N 2.383 122.290 119.914 -0.012 0.000 2.370 613 V HA 0.352 4.472 4.120 -0.000 0.000 0.283 613 V C -0.104 176.011 176.094 0.035 0.000 1.023 613 V CA -0.507 61.791 62.300 -0.003 0.000 0.857 613 V CB 1.286 33.124 31.823 0.024 0.000 0.985 613 V HN 0.617 nan 8.190 nan 0.000 0.443 614 V N 2.552 122.493 119.914 0.045 0.000 3.046 614 V HA 0.695 4.815 4.120 -0.000 0.000 0.316 614 V C -0.415 175.753 176.094 0.122 0.000 1.104 614 V CA -1.157 61.198 62.300 0.093 0.000 1.006 614 V CB 1.934 33.832 31.823 0.126 0.000 1.058 614 V HN 0.782 nan 8.190 nan 0.000 0.440 615 K N 1.696 122.167 120.400 0.118 0.000 2.156 615 K HA 0.817 5.137 4.320 -0.000 0.000 0.271 615 K C -0.541 176.153 176.600 0.157 0.000 0.995 615 K CA -0.029 56.304 56.287 0.077 0.000 0.890 615 K CB 1.397 33.855 32.500 -0.069 0.000 1.073 615 K HN 1.330 nan 8.250 nan 0.000 0.454 616 A N 3.975 126.941 122.820 0.244 0.000 2.549 616 A HA 0.424 4.743 4.320 -0.000 0.000 0.297 616 A C -1.389 176.441 177.584 0.410 0.000 1.061 616 A CA -0.891 51.358 52.037 0.353 0.000 0.690 616 A CB 1.403 20.672 19.000 0.449 0.000 1.287 616 A HN 0.860 nan 8.150 nan 0.000 0.402 617 R N 1.979 122.628 120.500 0.249 0.000 2.312 617 R HA 0.244 4.584 4.340 -0.000 0.000 0.311 617 R C -0.626 175.693 176.300 0.031 0.000 1.004 617 R CA -0.550 55.545 56.100 -0.009 0.000 0.902 617 R CB 0.666 30.810 30.300 -0.259 0.000 1.073 617 R HN 0.827 nan 8.270 nan 0.000 0.457 618 N N 2.931 121.617 118.700 -0.023 0.000 2.488 618 N HA 0.037 4.777 4.740 -0.000 0.000 0.274 618 N C 0.355 175.685 175.510 -0.300 0.000 1.111 618 N CA 0.310 53.143 53.050 -0.361 0.000 0.974 618 N CB 1.773 40.152 38.487 -0.180 0.000 1.089 618 N HN 0.732 nan 8.380 nan 0.000 0.465 619 A N 4.803 127.402 122.820 -0.368 0.000 1.969 619 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 619 A C 2.132 179.597 177.584 -0.197 0.000 1.169 619 A CA 0.955 52.845 52.037 -0.244 0.000 0.635 619 A CB -0.258 18.602 19.000 -0.232 0.000 0.810 619 A HN 0.743 nan 8.150 nan 0.000 0.445 620 L N 0.016 121.109 121.223 -0.217 0.000 1.971 620 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 620 L C 2.325 179.124 176.870 -0.118 0.000 1.083 620 L CA 1.631 56.377 54.840 -0.157 0.000 0.753 620 L CB -0.786 41.174 42.059 -0.165 0.000 0.893 620 L HN 0.552 nan 8.230 nan 0.000 0.436 621 D N -1.724 118.615 120.400 -0.101 0.000 2.347 621 D HA -0.113 4.527 4.640 -0.000 0.000 0.215 621 D C 1.203 177.460 176.300 -0.071 0.000 0.976 621 D CA 0.776 54.741 54.000 -0.058 0.000 0.884 621 D CB 0.147 40.944 40.800 -0.005 0.000 0.915 621 D HN 0.151 nan 8.370 nan 0.000 0.526 622 S N -1.175 114.458 115.700 -0.113 0.000 3.127 622 S HA -0.225 4.244 4.470 -0.000 0.000 0.281 622 S C 0.294 174.746 174.600 -0.246 0.000 1.293 622 S CA 0.659 58.757 58.200 -0.171 0.000 1.156 622 S CB -0.929 62.191 63.200 -0.133 0.000 1.389 622 S HN 0.555 nan 8.310 nan 0.000 0.672 623 R N -0.557 119.847 120.500 -0.160 0.000 2.543 623 R HA 0.506 4.846 4.340 -0.000 0.000 0.268 623 R C -0.301 175.780 176.300 -0.365 0.000 1.067 623 R CA -0.267 55.693 56.100 -0.233 0.000 1.142 623 R CB 0.358 30.543 30.300 -0.192 0.000 1.110 623 R HN 0.256 nan 8.270 nan 0.000 0.549 624 Y N -0.018 120.106 120.300 -0.295 0.000 2.335 624 Y HA 0.317 4.867 4.550 -0.000 0.000 0.323 624 Y C -0.254 175.339 175.900 -0.512 0.000 1.224 624 Y CA -0.049 57.883 58.100 -0.280 0.000 1.241 624 Y CB 0.988 39.234 38.460 -0.357 0.000 1.235 624 Y HN 0.385 nan 8.280 nan 0.000 0.492 625 Y N -0.495 119.966 120.300 0.267 0.000 2.625 625 Y HA 0.683 5.232 4.550 -0.000 0.000 0.338 625 Y C -0.739 175.294 175.900 0.221 0.000 1.123 625 Y CA -1.669 56.608 58.100 0.294 0.000 1.046 625 Y CB 1.733 40.395 38.460 0.338 0.000 1.299 625 Y HN 0.539 nan 8.280 nan 0.000 0.464 626 A N 2.435 125.481 122.820 0.377 0.000 2.267 626 A HA 0.705 5.024 4.320 -0.000 0.000 0.315 626 A C -1.303 176.340 177.584 0.097 0.000 1.297 626 A CA -0.510 51.661 52.037 0.224 0.000 0.865 626 A CB -0.028 19.083 19.000 0.185 0.000 1.165 626 A HN 0.499 nan 8.150 nan 0.000 0.513 627 I N 2.337 122.932 120.570 0.042 0.000 2.321 627 I HA 0.300 4.469 4.170 -0.000 0.000 0.291 627 I C 0.354 176.393 176.117 -0.130 0.000 0.998 627 I CA -0.196 61.047 61.300 -0.094 0.000 1.227 627 I CB 1.268 39.172 38.000 -0.160 0.000 1.368 627 I HN 0.684 nan 8.210 nan 0.000 0.466 628 K N 6.936 127.225 120.400 -0.185 0.000 2.240 628 K HA 0.373 4.693 4.320 -0.000 0.000 0.271 628 K C -0.637 175.771 176.600 -0.320 0.000 1.018 628 K CA -0.587 55.592 56.287 -0.180 0.000 0.874 628 K CB 0.990 33.421 32.500 -0.115 0.000 1.098 628 K HN 0.474 nan 8.250 nan 0.000 0.458 629 K N 5.118 125.312 120.400 -0.342 0.000 2.265 629 K HA 0.390 4.710 4.320 -0.000 0.000 0.267 629 K C -0.624 175.791 176.600 -0.309 0.000 0.994 629 K CA -0.457 55.507 56.287 -0.539 0.000 0.860 629 K CB 1.352 33.510 32.500 -0.570 0.000 1.099 629 K HN 0.482 nan 8.250 nan 0.000 0.448 630 I N 3.258 123.643 120.570 -0.310 0.000 2.411 630 I HA 0.305 4.474 4.170 -0.000 0.000 0.284 630 I C -0.307 175.731 176.117 -0.132 0.000 1.012 630 I CA -0.680 60.551 61.300 -0.115 0.000 1.119 630 I CB 1.468 39.427 38.000 -0.068 0.000 1.261 630 I HN 0.422 nan 8.210 nan 0.000 0.448 631 R N 5.825 126.296 120.500 -0.048 0.000 2.338 631 R HA 0.589 4.929 4.340 -0.000 0.000 0.317 631 R C -1.014 175.264 176.300 -0.037 0.000 0.968 631 R CA -0.255 55.809 56.100 -0.059 0.000 0.849 631 R CB 0.821 31.087 30.300 -0.057 0.000 1.128 631 R HN 0.629 nan 8.270 nan 0.000 0.448 632 H N 0.438 119.419 119.070 -0.148 0.000 2.868 632 H HA 0.064 4.619 4.556 -0.000 0.000 0.278 632 H C -1.049 174.201 175.328 -0.130 0.000 1.454 632 H CA -0.006 55.927 56.048 -0.193 0.000 1.145 632 H CB 1.234 30.757 29.762 -0.397 0.000 1.808 632 H HN 0.754 nan 8.280 nan 0.000 0.500 633 T N -0.460 114.284 114.554 0.318 0.000 2.903 633 T HA 0.061 4.411 4.350 -0.000 0.000 0.314 633 T C 1.185 175.913 174.700 0.047 0.000 1.078 633 T CA 0.112 62.290 62.100 0.131 0.000 1.114 633 T CB 0.700 69.642 68.868 0.124 0.000 0.987 633 T HN 0.558 nan 8.240 nan 0.000 0.548 634 E N 0.896 121.113 120.200 0.027 0.000 2.106 634 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 634 E C 2.203 178.794 176.600 -0.015 0.000 0.984 634 E CA 1.169 57.576 56.400 0.011 0.000 0.806 634 E CB 0.019 29.740 29.700 0.035 0.000 0.750 634 E HN 0.767 nan 8.360 nan 0.000 0.458 635 E N 0.839 121.029 120.200 -0.016 0.000 2.085 635 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 635 E C 1.957 178.510 176.600 -0.079 0.000 0.994 635 E CA 1.048 57.427 56.400 -0.035 0.000 0.801 635 E CB -0.045 29.638 29.700 -0.028 0.000 0.743 635 E HN 0.014 nan 8.360 nan 0.000 0.453 636 K N 0.622 120.945 120.400 -0.128 0.000 2.155 636 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 636 K C 2.056 178.523 176.600 -0.222 0.000 1.052 636 K CA 0.434 56.571 56.287 -0.249 0.000 0.948 636 K CB 0.005 32.178 32.500 -0.545 0.000 0.728 636 K HN 0.046 nan 8.250 nan 0.000 0.448 637 L N 0.481 121.611 121.223 -0.155 0.000 2.156 637 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 637 L C 2.188 179.010 176.870 -0.080 0.000 1.095 637 L CA 1.316 56.085 54.840 -0.119 0.000 0.770 637 L CB -0.593 41.422 42.059 -0.073 0.000 0.914 637 L HN 0.262 nan 8.230 nan 0.000 0.439 638 S N -0.961 114.702 115.700 -0.061 0.000 2.419 638 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 638 S C 1.998 176.570 174.600 -0.048 0.000 1.016 638 S CA 1.425 59.600 58.200 -0.040 0.000 0.974 638 S CB -0.996 62.187 63.200 -0.027 0.000 0.786 638 S HN 0.583 nan 8.310 nan 0.000 0.492 639 T N 0.814 115.327 114.554 -0.067 0.000 2.977 639 T HA 0.068 4.418 4.350 -0.000 0.000 0.271 639 T C 1.564 176.229 174.700 -0.058 0.000 1.105 639 T CA 0.972 63.032 62.100 -0.066 0.000 1.116 639 T CB -0.887 67.931 68.868 -0.083 0.000 0.878 639 T HN 0.842 nan 8.240 nan 0.000 0.509 640 I N -2.861 117.673 120.570 -0.059 0.000 4.154 640 I HA 0.396 4.566 4.170 -0.000 0.000 0.334 640 I C 1.653 177.747 176.117 -0.038 0.000 1.371 640 I CA -0.410 60.862 61.300 -0.046 0.000 1.110 640 I CB -0.112 37.861 38.000 -0.045 0.000 1.085 640 I HN 0.051 nan 8.210 nan 0.000 0.398 641 L N 0.697 121.900 121.223 -0.034 0.000 2.056 641 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 641 L C 2.805 179.663 176.870 -0.021 0.000 1.078 641 L CA 1.738 56.566 54.840 -0.021 0.000 0.749 641 L CB -0.561 41.492 42.059 -0.011 0.000 0.901 641 L HN 0.450 nan 8.230 nan 0.000 0.433 642 S N -0.116 115.568 115.700 -0.026 0.000 2.359 642 S HA -0.219 4.251 4.470 -0.000 0.000 0.224 642 S C 1.822 176.398 174.600 -0.039 0.000 1.035 642 S CA 1.597 59.780 58.200 -0.028 0.000 1.018 642 S CB -0.123 63.059 63.200 -0.029 0.000 0.876 642 S HN 0.435 nan 8.310 nan 0.000 0.448 643 E N 0.416 120.589 120.200 -0.044 0.000 2.051 643 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 643 E C 1.156 177.702 176.600 -0.090 0.000 0.991 643 E CA 0.923 57.286 56.400 -0.061 0.000 0.799 643 E CB -0.415 29.256 29.700 -0.048 0.000 0.748 643 E HN 0.352 nan 8.360 nan 0.000 0.449 647 L N 0.724 121.806 121.223 -0.235 0.000 2.141 647 L HA -0.077 4.262 4.340 -0.000 0.000 0.209 647 L C 2.519 179.239 176.870 -0.251 0.000 1.094 647 L CA 1.436 56.029 54.840 -0.412 0.000 0.763 647 L CB -0.329 41.264 42.059 -0.777 0.000 0.908 647 L HN 0.345 nan 8.230 nan 0.000 0.437 648 A N -0.265 122.491 122.820 -0.107 0.000 2.019 648 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 648 A C 2.425 180.019 177.584 0.017 0.000 1.164 648 A CA 1.723 53.765 52.037 0.009 0.000 0.644 648 A CB -0.538 18.492 19.000 0.051 0.000 0.805 648 A HN 0.499 nan 8.150 nan 0.000 0.449 649 S N -0.658 115.034 115.700 -0.013 0.000 2.607 649 S HA 0.219 4.689 4.470 -0.000 0.000 0.224 649 S C 0.492 175.117 174.600 0.041 0.000 0.969 649 S CA -0.263 57.946 58.200 0.014 0.000 0.927 649 S CB -0.685 62.510 63.200 -0.009 0.000 0.772 649 S HN 0.374 nan 8.310 nan 0.000 0.533 650 L N 1.986 123.229 121.223 0.033 0.000 2.350 650 L HA 0.538 4.877 4.340 -0.000 0.000 0.275 650 L C -0.105 176.896 176.870 0.219 0.000 1.099 650 L CA -0.633 54.306 54.840 0.165 0.000 0.808 650 L CB 0.639 42.784 42.059 0.144 0.000 1.149 650 L HN 0.169 nan 8.230 nan 0.000 0.442 651 N N 1.150 120.046 118.700 0.327 0.000 2.558 651 N HA 0.357 5.097 4.740 -0.000 0.000 0.285 651 N C -1.417 174.102 175.510 0.014 0.000 1.112 651 N CA -0.490 52.656 53.050 0.159 0.000 0.857 651 N CB 0.806 39.363 38.487 0.116 0.000 1.376 651 N HN 0.661 nan 8.380 nan 0.000 0.526 652 H N 0.718 119.700 119.070 -0.147 0.000 3.026 652 H HA 0.168 4.724 4.556 -0.000 0.000 0.352 652 H C 0.765 175.979 175.328 -0.189 0.000 1.090 652 H CA -0.551 55.275 56.048 -0.370 0.000 1.268 652 H CB 1.492 30.873 29.762 -0.635 0.000 1.816 652 H HN 0.490 nan 8.280 nan 0.000 0.518 653 Q N 2.950 122.480 119.800 -0.451 0.000 2.248 653 Q HA -0.209 4.131 4.340 -0.000 0.000 0.208 653 Q C 0.024 176.057 176.000 0.056 0.000 0.984 653 Q CA 1.688 57.331 55.803 -0.267 0.000 0.875 653 Q CB -0.133 28.291 28.738 -0.524 0.000 0.910 653 Q HN 0.763 nan 8.270 nan 0.000 0.433 654 Y N 0.531 121.037 120.300 0.344 0.000 2.571 654 Y HA 0.393 4.943 4.550 -0.000 0.000 0.275 654 Y C -0.146 175.879 175.900 0.207 0.000 1.179 654 Y CA -1.079 57.173 58.100 0.252 0.000 1.242 654 Y CB 1.162 39.752 38.460 0.217 0.000 1.126 654 Y HN -0.103 nan 8.280 nan 0.000 0.524 655 V N 0.572 120.704 119.914 0.363 0.000 2.638 655 V HA 0.195 4.315 4.120 -0.000 0.000 0.306 655 V C -0.081 176.195 176.094 0.304 0.000 1.052 655 V CA -1.336 61.172 62.300 0.347 0.000 0.885 655 V CB 2.212 34.257 31.823 0.369 0.000 0.999 655 V HN -0.184 nan 8.190 nan 0.000 0.424 656 V N 5.354 125.479 119.914 0.351 0.000 2.599 656 V HA 0.142 4.262 4.120 -0.000 0.000 0.300 656 V C 0.829 177.063 176.094 0.233 0.000 1.034 656 V CA -0.129 62.322 62.300 0.252 0.000 1.115 656 V CB 0.357 32.344 31.823 0.273 0.000 0.934 656 V HN 0.698 nan 8.190 nan 0.000 0.485 657 R N 3.462 123.974 120.500 0.021 0.000 2.438 657 R HA 0.220 4.560 4.340 -0.000 0.000 0.287 657 R C -1.099 175.039 176.300 -0.270 0.000 1.077 657 R CA -0.196 55.803 56.100 -0.168 0.000 1.034 657 R CB 0.476 30.469 30.300 -0.513 0.000 0.993 657 R HN 0.550 nan 8.270 nan 0.000 0.459 658 Y N 3.321 123.425 120.300 -0.326 0.000 2.593 658 Y HA 0.145 4.695 4.550 -0.000 0.000 0.331 658 Y C 0.751 176.561 175.900 -0.149 0.000 0.986 658 Y CA -0.560 57.412 58.100 -0.212 0.000 1.262 658 Y CB 0.302 38.662 38.460 -0.167 0.000 1.098 658 Y HN 0.563 nan 8.280 nan 0.000 0.506 659 Y N 1.558 121.947 120.300 0.147 0.000 2.153 659 Y HA 0.196 4.746 4.550 -0.000 0.000 0.289 659 Y C 1.307 177.287 175.900 0.134 0.000 1.127 659 Y CA 0.693 58.873 58.100 0.134 0.000 1.131 659 Y CB 0.242 38.769 38.460 0.111 0.000 0.995 659 Y HN 0.467 nan 8.280 nan 0.000 0.505 660 A N -0.795 122.213 122.820 0.313 0.000 2.604 660 A HA 0.823 5.143 4.320 -0.000 0.000 0.295 660 A C -1.597 176.139 177.584 0.253 0.000 1.067 660 A CA -0.218 51.997 52.037 0.297 0.000 0.683 660 A CB 0.786 20.004 19.000 0.363 0.000 1.281 660 A HN 0.208 nan 8.150 nan 0.000 0.407 661 A N 0.062 123.033 122.820 0.251 0.000 2.498 661 A HA 0.968 5.288 4.320 -0.000 0.000 0.298 661 A C -1.156 176.614 177.584 0.310 0.000 1.075 661 A CA -0.173 51.923 52.037 0.099 0.000 0.714 661 A CB 0.873 19.891 19.000 0.031 0.000 1.299 661 A HN 2.170 nan 8.150 nan 0.000 0.407 662 W N 0.154 121.520 121.300 0.109 0.000 3.146 662 W HA 0.666 5.326 4.660 -0.000 0.000 0.319 662 W C -2.389 174.224 176.519 0.155 0.000 1.258 662 W CA -0.956 56.450 57.345 0.101 0.000 1.189 662 W CB 0.951 30.453 29.460 0.070 0.000 1.412 662 W HN 0.662 nan 8.180 nan 0.000 0.567 663 L N 2.486 123.918 121.223 0.348 0.000 2.333 663 L HA 0.575 4.915 4.340 -0.000 0.000 0.280 663 L C -0.268 176.804 176.870 0.336 0.000 1.004 663 L CA -0.500 54.489 54.840 0.249 0.000 0.820 663 L CB 1.386 43.534 42.059 0.148 0.000 1.247 663 L HN 0.677 nan 8.230 nan 0.000 0.416 769 R N 1.665 122.261 120.500 0.160 0.000 2.621 769 R HA 0.357 4.697 4.340 -0.000 0.000 0.284 769 R C -0.738 175.637 176.300 0.125 0.000 0.998 769 R CA -0.884 55.299 56.100 0.138 0.000 0.895 769 R CB 1.581 31.954 30.300 0.122 0.000 1.195 769 R HN 0.806 nan 8.270 nan 0.000 0.450 770 N N 1.613 120.386 118.700 0.123 0.000 2.727 770 N HA -0.252 4.488 4.740 -0.000 0.000 0.251 770 N C -0.549 175.032 175.510 0.118 0.000 1.040 770 N CA 0.617 53.729 53.050 0.104 0.000 0.712 770 N CB -1.006 37.517 38.487 0.059 0.000 0.912 770 N HN 0.510 nan 8.380 nan 0.000 0.545 771 F N 1.095 121.064 119.950 0.031 0.000 2.533 771 F HA 0.224 4.751 4.527 -0.000 0.000 0.378 771 F C 1.091 176.904 175.800 0.021 0.000 1.070 771 F CA -0.448 57.568 58.000 0.027 0.000 1.172 771 F CB 0.513 39.530 39.000 0.029 0.000 1.085 771 F HN 0.058 nan 8.300 nan 0.000 0.552 780 K N 2.066 122.452 120.400 -0.023 0.000 2.205 780 K HA 0.313 4.632 4.320 -0.000 0.000 0.279 780 K C -0.524 176.074 176.600 -0.003 0.000 1.027 780 K CA -0.290 55.985 56.287 -0.020 0.000 0.932 780 K CB 0.846 33.326 32.500 -0.033 0.000 1.032 780 K HN 0.379 nan 8.250 nan 0.000 0.466 781 K N 1.110 121.504 120.400 -0.010 0.000 2.118 781 K HA 0.352 4.672 4.320 -0.000 0.000 0.267 781 K C -0.049 176.561 176.600 0.017 0.000 0.991 781 K CA -0.368 55.913 56.287 -0.010 0.000 0.916 781 K CB 1.230 33.694 32.500 -0.060 0.000 1.041 781 K HN 0.455 nan 8.250 nan 0.000 0.455 782 S N 0.067 115.782 115.700 0.024 0.000 2.709 782 S HA 0.468 4.938 4.470 -0.000 0.000 0.302 782 S C -0.820 173.784 174.600 0.008 0.000 1.127 782 S CA -0.769 57.460 58.200 0.049 0.000 0.905 782 S CB 2.034 65.281 63.200 0.078 0.000 1.151 782 S HN 0.490 nan 8.310 nan 0.000 0.510 783 T N 2.015 116.580 114.554 0.019 0.000 2.812 783 T HA 0.486 4.836 4.350 -0.000 0.000 0.282 783 T C -1.136 173.468 174.700 -0.161 0.000 0.990 783 T CA -0.358 61.663 62.100 -0.133 0.000 0.960 783 T CB 0.970 69.697 68.868 -0.235 0.000 0.948 783 T HN 0.326 nan 8.240 nan 0.000 0.438 784 L N 4.476 125.541 121.223 -0.263 0.000 2.276 784 L HA 0.633 4.973 4.340 -0.000 0.000 0.286 784 L C -1.347 175.214 176.870 -0.514 0.000 1.061 784 L CA -0.271 54.425 54.840 -0.239 0.000 0.807 784 L CB -0.080 41.882 42.059 -0.162 0.000 1.177 784 L HN 0.484 nan 8.230 nan 0.000 0.429 785 F N 5.544 125.104 119.950 -0.650 0.000 2.425 785 F HA 0.588 5.115 4.527 -0.000 0.000 0.331 785 F C 0.145 175.417 175.800 -0.880 0.000 1.085 785 F CA -0.451 56.981 58.000 -0.946 0.000 1.028 785 F CB 1.348 39.358 39.000 -1.651 0.000 1.177 785 F HN 0.209 nan 8.300 nan 0.000 0.487 786 I N 2.657 122.941 120.570 -0.478 0.000 2.500 786 I HA 0.228 4.398 4.170 -0.000 0.000 0.286 786 I C -0.489 175.476 176.117 -0.252 0.000 1.063 786 I CA -0.576 60.549 61.300 -0.291 0.000 1.062 786 I CB 1.876 39.791 38.000 -0.142 0.000 1.223 786 I HN 0.609 nan 8.210 nan 0.000 0.435 790 Y N 2.894 123.213 120.300 0.033 0.000 2.342 790 Y HA 0.628 5.177 4.550 -0.000 0.000 0.334 790 Y C -1.095 174.728 175.900 -0.128 0.000 1.067 790 Y CA -0.444 57.622 58.100 -0.056 0.000 1.128 790 Y CB 1.153 39.604 38.460 -0.015 0.000 1.200 790 Y HN 0.630 nan 8.280 nan 0.000 0.464 791 C N 6.283 124.951 119.300 -1.054 0.000 2.455 791 C HA 0.406 4.866 4.460 -0.000 0.000 0.320 791 C C -0.527 173.828 174.990 -1.058 0.000 1.226 791 C CA -1.069 57.410 59.018 -0.900 0.000 1.569 791 C CB 1.047 28.230 27.740 -0.928 0.000 2.200 791 C HN 0.783 nan 8.230 nan 0.000 0.491 792 E N 1.351 121.212 120.200 -0.566 0.000 2.438 792 E HA -0.079 4.271 4.350 -0.000 0.000 0.261 792 E C 0.356 176.894 176.600 -0.104 0.000 1.103 792 E CA 0.154 56.385 56.400 -0.281 0.000 0.959 792 E CB 0.355 30.013 29.700 -0.070 0.000 0.958 792 E HN 0.678 nan 8.360 nan 0.000 0.447 793 N N 1.767 120.477 118.700 0.016 0.000 2.878 793 N HA -0.047 4.693 4.740 -0.000 0.000 0.282 793 N C -0.520 175.070 175.510 0.132 0.000 1.284 793 N CA -0.026 53.103 53.050 0.132 0.000 1.053 793 N CB 0.152 38.701 38.487 0.104 0.000 1.382 793 N HN 0.033 nan 8.380 nan 0.000 0.529 794 R N 1.272 121.864 120.500 0.152 0.000 2.265 794 R HA 0.209 4.549 4.340 -0.000 0.000 0.328 794 R C -0.165 176.209 176.300 0.122 0.000 0.969 794 R CA -0.083 56.087 56.100 0.117 0.000 0.832 794 R CB 1.605 31.960 30.300 0.093 0.000 1.139 794 R HN 0.322 nan 8.270 nan 0.000 0.457 795 T N -0.904 113.685 114.554 0.058 0.000 2.773 795 T HA 0.202 4.552 4.350 -0.000 0.000 0.278 795 T C 0.891 175.604 174.700 0.021 0.000 1.011 795 T CA -0.865 61.210 62.100 -0.042 0.000 1.014 795 T CB 0.761 69.500 68.868 -0.215 0.000 1.293 795 T HN 0.291 nan 8.240 nan 0.000 0.554 796 L N -0.025 121.185 121.223 -0.020 0.000 2.191 796 L HA 0.101 4.441 4.340 -0.000 0.000 0.212 796 L C 2.193 179.102 176.870 0.064 0.000 1.103 796 L CA 1.590 56.435 54.840 0.009 0.000 0.769 796 L CB -1.411 40.635 42.059 -0.022 0.000 0.908 796 L HN 0.808 nan 8.230 nan 0.000 0.438 797 Y N 0.379 120.666 120.300 -0.021 0.000 2.165 797 Y HA -0.288 4.261 4.550 -0.000 0.000 0.286 797 Y C 2.227 178.215 175.900 0.146 0.000 1.155 797 Y CA 2.198 60.351 58.100 0.089 0.000 1.164 797 Y CB -0.267 38.227 38.460 0.057 0.000 0.978 797 Y HN 0.332 nan 8.280 nan 0.000 0.513 798 D N 0.224 120.783 120.400 0.265 0.000 2.117 798 D HA -0.195 4.445 4.640 -0.000 0.000 0.197 798 D C 2.331 178.657 176.300 0.044 0.000 0.987 798 D CA 1.575 55.675 54.000 0.167 0.000 0.829 798 D CB -0.342 40.549 40.800 0.151 0.000 0.961 798 D HN 0.410 nan 8.370 nan 0.000 0.460 799 L N 0.651 121.885 121.223 0.019 0.000 2.083 799 L HA -0.134 4.205 4.340 -0.000 0.000 0.209 799 L C 2.557 179.374 176.870 -0.088 0.000 1.083 799 L CA 0.818 55.648 54.840 -0.018 0.000 0.752 799 L CB -0.362 41.695 42.059 -0.003 0.000 0.899 799 L HN 0.040 nan 8.230 nan 0.000 0.433 800 I N -1.040 119.428 120.570 -0.170 0.000 2.286 800 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 800 I C 2.099 177.933 176.117 -0.472 0.000 1.104 800 I CA 1.325 62.413 61.300 -0.352 0.000 1.397 800 I CB -0.248 37.454 38.000 -0.496 0.000 1.072 800 I HN 0.281 nan 8.210 nan 0.000 0.417 801 H N -1.258 117.683 119.070 -0.214 0.000 2.595 801 H HA 0.180 4.736 4.556 -0.000 0.000 0.265 801 H C 1.781 177.052 175.328 -0.095 0.000 0.953 801 H CA 0.478 56.414 56.048 -0.187 0.000 1.197 801 H CB 0.507 30.070 29.762 -0.331 0.000 1.438 801 H HN 0.065 nan 8.280 nan 0.000 0.531 802 S N -0.548 115.163 115.700 0.018 0.000 2.632 802 S HA 0.114 4.584 4.470 -0.000 0.000 0.237 802 S C 0.762 175.362 174.600 0.001 0.000 1.037 802 S CA -0.149 58.066 58.200 0.026 0.000 1.009 802 S CB 0.834 64.066 63.200 0.054 0.000 0.974 802 S HN 0.373 nan 8.310 nan 0.000 0.544 803 E N 1.716 121.903 120.200 -0.022 0.000 2.758 803 E HA 0.231 4.581 4.350 -0.000 0.000 0.215 803 E C -0.813 175.762 176.600 -0.041 0.000 0.985 803 E CA -0.318 56.069 56.400 -0.022 0.000 1.102 803 E CB 0.270 29.966 29.700 -0.007 0.000 1.042 803 E HN 0.202 nan 8.360 nan 0.000 0.480 804 N N 1.771 120.431 118.700 -0.067 0.000 2.699 804 N HA -0.210 4.530 4.740 -0.000 0.000 0.256 804 N C 0.799 176.265 175.510 -0.072 0.000 0.993 804 N CA 0.319 53.318 53.050 -0.086 0.000 0.759 804 N CB -0.731 37.714 38.487 -0.071 0.000 0.906 804 N HN 0.269 nan 8.380 nan 0.000 0.541 805 L N 1.483 122.659 121.223 -0.079 0.000 2.275 805 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 805 L C 1.923 178.784 176.870 -0.015 0.000 1.119 805 L CA 2.191 57.013 54.840 -0.031 0.000 0.790 805 L CB -0.390 41.644 42.059 -0.042 0.000 0.919 805 L HN 0.466 nan 8.230 nan 0.000 0.443 806 N N -1.265 117.358 118.700 -0.129 0.000 2.381 806 N HA -0.227 4.512 4.740 -0.000 0.000 0.182 806 N C 1.483 176.960 175.510 -0.056 0.000 1.025 806 N CA 1.280 54.217 53.050 -0.189 0.000 0.888 806 N CB -0.546 37.749 38.487 -0.320 0.000 0.965 806 N HN 0.562 nan 8.380 nan 0.000 0.438 807 Q N -0.566 119.205 119.800 -0.047 0.000 2.365 807 Q HA 0.135 4.475 4.340 -0.000 0.000 0.203 807 Q C -0.342 175.657 176.000 -0.002 0.000 0.929 807 Q CA 0.218 56.001 55.803 -0.034 0.000 0.948 807 Q CB 0.251 28.953 28.738 -0.060 0.000 1.043 807 Q HN 0.589 nan 8.270 nan 0.000 0.505 808 Q N -0.170 119.660 119.800 0.050 0.000 2.932 808 Q HA 0.255 4.595 4.340 -0.000 0.000 0.248 808 Q C 0.070 175.977 176.000 -0.156 0.000 0.982 808 Q CA -0.217 55.578 55.803 -0.013 0.000 0.730 808 Q CB 1.101 29.838 28.738 -0.001 0.000 1.249 808 Q HN 0.095 nan 8.270 nan 0.000 0.476 809 R N 1.111 121.441 120.500 -0.284 0.000 2.117 809 R HA -0.208 4.131 4.340 -0.000 0.000 0.243 809 R C 0.585 176.524 176.300 -0.601 0.000 1.143 809 R CA 1.908 57.538 56.100 -0.783 0.000 0.968 809 R CB 0.372 30.533 30.300 -0.230 0.000 0.863 809 R HN 0.507 nan 8.270 nan 0.000 0.444 810 D N -0.294 119.970 120.400 -0.227 0.000 2.123 810 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 810 D C 1.688 177.968 176.300 -0.033 0.000 0.976 810 D CA 1.024 54.981 54.000 -0.071 0.000 0.831 810 D CB -0.125 40.625 40.800 -0.082 0.000 0.974 810 D HN 0.214 nan 8.370 nan 0.000 0.469 811 E N -0.145 120.020 120.200 -0.058 0.000 2.204 811 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 811 E C 1.894 178.557 176.600 0.104 0.000 0.989 811 E CA 0.864 57.279 56.400 0.025 0.000 0.824 811 E CB -0.251 29.464 29.700 0.026 0.000 0.756 811 E HN 0.626 nan 8.360 nan 0.000 0.477 812 Y N -3.718 116.614 120.300 0.053 0.000 2.448 812 Y HA 0.143 4.693 4.550 -0.000 0.000 0.289 812 Y C 1.728 177.686 175.900 0.097 0.000 1.114 812 Y CA -0.167 57.954 58.100 0.035 0.000 1.235 812 Y CB -0.792 37.631 38.460 -0.062 0.000 1.045 812 Y HN -0.030 nan 8.280 nan 0.000 0.554 813 W N 1.737 123.140 121.300 0.172 0.000 2.418 813 W HA -0.005 4.655 4.660 -0.000 0.000 0.292 813 W C 2.795 179.418 176.519 0.173 0.000 1.213 813 W CA 1.190 58.661 57.345 0.210 0.000 1.283 813 W CB -0.035 29.456 29.460 0.051 0.000 1.119 813 W HN -0.039 nan 8.180 nan 0.000 0.542 814 R N 0.636 121.331 120.500 0.325 0.000 2.070 814 R HA -0.178 4.162 4.340 -0.000 0.000 0.233 814 R C 2.026 178.411 176.300 0.143 0.000 1.137 814 R CA 1.743 57.963 56.100 0.200 0.000 0.945 814 R CB -0.796 29.581 30.300 0.128 0.000 0.845 814 R HN 0.209 nan 8.270 nan 0.000 0.430 815 L N -0.056 121.249 121.223 0.137 0.000 2.046 815 L HA -0.192 4.147 4.340 -0.000 0.000 0.208 815 L C 2.429 179.346 176.870 0.078 0.000 1.077 815 L CA 1.217 56.098 54.840 0.068 0.000 0.747 815 L CB -0.545 41.570 42.059 0.092 0.000 0.896 815 L HN 0.226 nan 8.230 nan 0.000 0.432 816 F N 0.823 120.764 119.950 -0.015 0.000 2.126 816 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 816 F C 2.718 178.478 175.800 -0.067 0.000 1.096 816 F CA 1.535 59.450 58.000 -0.142 0.000 1.255 816 F CB -0.238 38.524 39.000 -0.397 0.000 0.997 816 F HN -0.130 nan 8.300 nan 0.000 0.479 817 R N -0.090 120.448 120.500 0.063 0.000 2.073 817 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 817 R C 2.332 178.583 176.300 -0.081 0.000 1.134 817 R CA 2.010 58.107 56.100 -0.005 0.000 0.952 817 R CB -0.502 29.873 30.300 0.124 0.000 0.850 817 R HN 0.452 nan 8.270 nan 0.000 0.433 818 Q N 0.158 119.880 119.800 -0.130 0.000 2.096 818 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 818 Q C 2.193 178.055 176.000 -0.230 0.000 0.982 818 Q CA 1.515 57.121 55.803 -0.327 0.000 0.850 818 Q CB -0.204 28.053 28.738 -0.802 0.000 0.901 818 Q HN 0.424 nan 8.270 nan 0.000 0.422 819 I N 0.629 121.055 120.570 -0.240 0.000 2.226 819 I HA -0.290 3.879 4.170 -0.000 0.000 0.245 819 I C 2.253 178.228 176.117 -0.236 0.000 1.100 819 I CA 1.045 62.211 61.300 -0.224 0.000 1.374 819 I CB -0.270 37.589 38.000 -0.235 0.000 1.057 819 I HN 0.192 nan 8.210 nan 0.000 0.413 820 L N 0.205 121.238 121.223 -0.316 0.000 2.083 820 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 820 L C 2.716 179.513 176.870 -0.121 0.000 1.083 820 L CA 1.195 55.870 54.840 -0.275 0.000 0.752 820 L CB -0.537 41.313 42.059 -0.349 0.000 0.899 820 L HN 0.271 nan 8.230 nan 0.000 0.433 821 E N 0.136 120.319 120.200 -0.028 0.000 2.051 821 E HA -0.208 4.141 4.350 -0.000 0.000 0.192 821 E C 2.277 178.857 176.600 -0.034 0.000 0.991 821 E CA 1.385 57.831 56.400 0.076 0.000 0.799 821 E CB -0.214 29.660 29.700 0.291 0.000 0.748 821 E HN 0.468 nan 8.360 nan 0.000 0.449 822 A N 1.644 124.435 122.820 -0.048 0.000 1.865 822 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 822 A C 2.415 179.898 177.584 -0.168 0.000 1.191 822 A CA 1.355 53.282 52.037 -0.184 0.000 0.623 822 A CB -0.887 18.097 19.000 -0.026 0.000 0.826 822 A HN 0.180 nan 8.150 nan 0.000 0.444 823 L N -0.527 120.566 121.223 -0.217 0.000 2.131 823 L HA -0.164 4.175 4.340 -0.000 0.000 0.210 823 L C 2.905 179.525 176.870 -0.416 0.000 1.092 823 L CA 1.415 55.996 54.840 -0.432 0.000 0.759 823 L CB -0.532 41.267 42.059 -0.433 0.000 0.903 823 L HN 0.547 nan 8.230 nan 0.000 0.435 824 S N -0.560 115.047 115.700 -0.155 0.000 2.348 824 S HA -0.269 4.201 4.470 -0.000 0.000 0.221 824 S C 2.068 176.692 174.600 0.039 0.000 1.033 824 S CA 1.344 59.533 58.200 -0.017 0.000 1.010 824 S CB -0.370 62.846 63.200 0.028 0.000 0.891 824 S HN 0.465 nan 8.310 nan 0.000 0.442 825 Y N 1.937 122.166 120.300 -0.119 0.000 2.070 825 Y HA -0.107 4.443 4.550 -0.000 0.000 0.280 825 Y C 2.030 177.908 175.900 -0.036 0.000 1.148 825 Y CA 1.935 59.989 58.100 -0.078 0.000 1.125 825 Y CB -0.684 37.650 38.460 -0.210 0.000 0.975 825 Y HN 0.305 nan 8.280 nan 0.000 0.492 826 I N -0.407 120.137 120.570 -0.043 0.000 2.194 826 I HA -0.420 3.750 4.170 -0.000 0.000 0.246 826 I C 2.226 178.363 176.117 0.034 0.000 1.093 826 I CA 2.105 63.381 61.300 -0.041 0.000 1.355 826 I CB -0.638 37.413 38.000 0.085 0.000 1.046 826 I HN 0.387 nan 8.210 nan 0.000 0.413 827 H N -0.372 118.700 119.070 0.003 0.000 2.462 827 H HA -0.094 4.462 4.556 -0.000 0.000 0.292 827 H C 2.472 177.785 175.328 -0.025 0.000 1.049 827 H CA 1.010 57.063 56.048 0.007 0.000 1.334 827 H CB 0.098 29.877 29.762 0.028 0.000 1.404 827 H HN 0.392 nan 8.280 nan 0.000 0.544 828 S N 0.550 116.285 115.700 0.060 0.000 2.447 828 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 828 S C 1.667 176.237 174.600 -0.051 0.000 1.006 828 S CA 0.676 58.877 58.200 0.002 0.000 0.957 828 S CB 0.136 63.326 63.200 -0.016 0.000 0.773 828 S HN 0.321 nan 8.310 nan 0.000 0.507 829 Q N 0.621 120.359 119.800 -0.102 0.000 2.320 829 Q HA 0.298 4.638 4.340 -0.000 0.000 0.201 829 Q C 1.371 177.341 176.000 -0.050 0.000 0.910 829 Q CA 0.574 56.308 55.803 -0.114 0.000 0.946 829 Q CB -0.040 28.571 28.738 -0.211 0.000 1.062 829 Q HN 0.783 nan 8.270 nan 0.000 0.503 830 G N 1.339 110.136 108.800 -0.006 0.000 2.148 830 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 830 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 830 G C 0.184 175.099 174.900 0.026 0.000 0.981 830 G CA 0.091 45.195 45.100 0.006 0.000 0.670 830 G HN 0.363 nan 8.290 nan 0.000 0.528 831 I N 0.756 121.361 120.570 0.059 0.000 2.396 831 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 831 I C 0.623 176.876 176.117 0.227 0.000 0.999 831 I CA -0.819 60.541 61.300 0.100 0.000 1.310 831 I CB 1.298 39.335 38.000 0.062 0.000 1.404 831 I HN -0.032 nan 8.210 nan 0.000 0.496 832 I N 5.371 126.068 120.570 0.211 0.000 2.362 832 I HA 0.152 4.322 4.170 -0.000 0.000 0.289 832 I C 1.196 177.491 176.117 0.296 0.000 0.994 832 I CA -0.527 60.928 61.300 0.259 0.000 1.158 832 I CB 1.446 39.571 38.000 0.208 0.000 1.315 832 I HN 0.695 nan 8.210 nan 0.000 0.451 833 H N 7.609 126.795 119.070 0.192 0.000 2.293 833 H HA -0.076 4.480 4.556 -0.000 0.000 0.300 833 H C 1.014 176.358 175.328 0.025 0.000 1.082 833 H CA 2.202 58.251 56.048 0.002 0.000 1.308 833 H CB 0.450 30.026 29.762 -0.309 0.000 1.375 833 H HN 0.638 nan 8.280 nan 0.000 0.495 834 R N -1.259 119.374 120.500 0.223 0.000 3.653 834 R HA -0.198 4.142 4.340 -0.000 0.000 0.485 834 R C 0.072 176.444 176.300 0.120 0.000 0.840 834 R CA 1.156 57.322 56.100 0.110 0.000 1.409 834 R CB -1.788 28.551 30.300 0.065 0.000 2.089 834 R HN 0.385 nan 8.270 nan 0.000 0.482 835 N N 0.308 119.199 118.700 0.318 0.000 2.471 835 N HA 0.140 4.880 4.740 -0.000 0.000 0.270 835 N C -1.137 174.483 175.510 0.182 0.000 1.490 835 N CA -0.282 52.882 53.050 0.191 0.000 0.850 835 N CB 0.553 39.094 38.487 0.090 0.000 1.411 835 N HN 0.076 nan 8.380 nan 0.000 0.488 836 L N 1.506 122.732 121.223 0.005 0.000 2.513 836 L HA 0.307 4.647 4.340 -0.000 0.000 0.272 836 L C -0.331 176.358 176.870 -0.302 0.000 1.187 836 L CA 1.007 55.655 54.840 -0.320 0.000 0.895 836 L CB 0.051 41.883 42.059 -0.377 0.000 1.147 836 L HN 0.120 nan 8.230 nan 0.000 0.483 837 K N 4.553 124.721 120.400 -0.386 0.000 2.556 837 K HA 0.501 4.821 4.320 -0.000 0.000 0.274 837 K C -2.630 173.725 176.600 -0.407 0.000 0.966 837 K CA -1.765 54.151 56.287 -0.619 0.000 0.865 837 K CB 1.631 33.836 32.500 -0.493 0.000 1.444 837 K HN 0.236 nan 8.250 nan 0.000 0.433 841 I N 2.103 122.402 120.570 -0.452 0.000 2.347 841 I HA 0.328 4.498 4.170 -0.000 0.000 0.283 841 I C -0.494 175.443 176.117 -0.300 0.000 1.058 841 I CA -0.467 60.677 61.300 -0.260 0.000 1.202 841 I CB -0.107 37.788 38.000 -0.175 0.000 1.386 841 I HN -0.199 nan 8.210 nan 0.000 0.475 842 F N 5.909 125.861 119.950 0.002 0.000 2.382 842 F HA 0.389 4.916 4.527 -0.000 0.000 0.331 842 F C 0.504 176.308 175.800 0.007 0.000 1.121 842 F CA -0.417 57.585 58.000 0.003 0.000 1.183 842 F CB 0.723 39.718 39.000 -0.009 0.000 1.207 842 F HN 0.153 nan 8.300 nan 0.000 0.555 843 I N 2.204 122.879 120.570 0.175 0.000 2.418 843 I HA 0.203 4.373 4.170 -0.000 0.000 0.287 843 I C -0.572 175.610 176.117 0.108 0.000 1.008 843 I CA -0.886 60.477 61.300 0.105 0.000 1.104 843 I CB 1.192 39.231 38.000 0.065 0.000 1.264 843 I HN 0.559 nan 8.210 nan 0.000 0.438 844 D N 4.180 124.636 120.400 0.094 0.000 2.509 844 D HA 0.129 4.769 4.640 -0.000 0.000 0.268 844 D C 0.907 177.244 176.300 0.062 0.000 1.180 844 D CA -0.404 53.641 54.000 0.074 0.000 1.055 844 D CB 0.929 41.775 40.800 0.077 0.000 1.126 844 D HN 0.447 nan 8.370 nan 0.000 0.580 845 E N -0.290 119.942 120.200 0.053 0.000 2.136 845 E HA -0.213 4.136 4.350 -0.000 0.000 0.202 845 E C 1.260 177.890 176.600 0.049 0.000 1.019 845 E CA 1.943 58.372 56.400 0.048 0.000 0.819 845 E CB -0.397 29.330 29.700 0.044 0.000 0.739 845 E HN 0.370 nan 8.360 nan 0.000 0.458 846 S N -0.297 115.437 115.700 0.057 0.000 2.701 846 S HA 0.159 4.629 4.470 -0.000 0.000 0.220 846 S C 0.330 174.965 174.600 0.059 0.000 0.954 846 S CA 0.401 58.636 58.200 0.059 0.000 0.936 846 S CB -0.143 63.099 63.200 0.068 0.000 0.777 846 S HN 0.308 nan 8.310 nan 0.000 0.518 847 R N 0.885 121.418 120.500 0.055 0.000 3.875 847 R HA -0.131 4.209 4.340 -0.000 0.000 0.321 847 R C -1.070 175.257 176.300 0.044 0.000 1.196 847 R CA 0.448 56.577 56.100 0.048 0.000 0.868 847 R CB -1.598 28.727 30.300 0.041 0.000 1.333 847 R HN 0.378 nan 8.270 nan 0.000 0.522 848 N N -0.274 118.463 118.700 0.062 0.000 2.456 848 N HA 0.260 5.000 4.740 -0.000 0.000 0.296 848 N C 0.200 175.731 175.510 0.035 0.000 1.102 848 N CA -0.460 52.620 53.050 0.049 0.000 0.924 848 N CB 1.535 40.115 38.487 0.155 0.000 1.186 848 N HN -0.154 nan 8.380 nan 0.000 0.492 849 V N 1.451 121.313 119.914 -0.088 0.000 3.096 849 V HA 0.039 4.159 4.120 -0.000 0.000 0.306 849 V C 0.371 176.534 176.094 0.116 0.000 1.088 849 V CA 0.473 62.743 62.300 -0.051 0.000 1.129 849 V CB 0.576 32.271 31.823 -0.214 0.000 1.014 849 V HN 0.654 nan 8.190 nan 0.000 0.486 850 K N 3.504 124.004 120.400 0.166 0.000 2.762 850 K HA 0.450 4.770 4.320 -0.000 0.000 0.272 850 K C -1.154 175.620 176.600 0.291 0.000 1.093 850 K CA -0.125 56.315 56.287 0.255 0.000 1.048 850 K CB 0.780 33.426 32.500 0.243 0.000 1.304 850 K HN 0.518 nan 8.250 nan 0.000 0.511 851 I N 3.065 123.779 120.570 0.240 0.000 2.416 851 I HA 0.405 4.575 4.170 -0.000 0.000 0.288 851 I C 0.915 177.265 176.117 0.388 0.000 1.051 851 I CA 0.049 61.465 61.300 0.194 0.000 1.375 851 I CB 1.199 39.211 38.000 0.020 0.000 1.407 851 I HN 0.707 nan 8.210 nan 0.000 0.516 852 G N 3.007 112.084 108.800 0.460 0.000 3.135 852 G HA2 0.337 4.297 3.960 -0.000 0.000 0.278 852 G HA3 0.337 4.297 3.960 -0.000 0.000 0.278 852 G C -0.474 174.760 174.900 0.557 0.000 1.302 852 G CA -0.384 45.080 45.100 0.606 0.000 0.880 852 G HN 0.590 nan 8.290 nan 0.000 0.574 853 D N -1.588 119.141 120.400 0.547 0.000 2.689 853 D HA -0.176 4.464 4.640 -0.000 0.000 0.237 853 D C -0.265 176.143 176.300 0.180 0.000 1.148 853 D CA 0.276 54.500 54.000 0.373 0.000 0.656 853 D CB -1.407 39.566 40.800 0.289 0.000 1.050 853 D HN 0.226 nan 8.370 nan 0.000 0.426 854 F N 0.026 119.950 119.950 -0.044 0.000 2.595 854 F HA 0.347 4.874 4.527 -0.000 0.000 0.359 854 F C 1.998 177.630 175.800 -0.280 0.000 1.147 854 F CA 0.901 58.565 58.000 -0.559 0.000 1.341 854 F CB 0.584 39.330 39.000 -0.423 0.000 1.104 854 F HN 0.126 nan 8.300 nan 0.000 0.603 855 G N 3.925 112.624 108.800 -0.168 0.000 2.393 855 G HA2 0.415 4.375 3.960 -0.000 0.000 0.311 855 G HA3 0.415 4.375 3.960 -0.000 0.000 0.311 855 G C 0.606 175.528 174.900 0.037 0.000 1.067 855 G CA -0.490 44.601 45.100 -0.015 0.000 1.000 855 G HN 0.732 nan 8.290 nan 0.000 0.422 856 L N 2.306 123.565 121.223 0.060 0.000 2.131 856 L HA 0.104 4.443 4.340 -0.000 0.000 0.206 856 L C 2.154 179.055 176.870 0.052 0.000 1.087 856 L CA 0.498 55.366 54.840 0.047 0.000 0.767 856 L CB -0.364 41.722 42.059 0.046 0.000 0.917 856 L HN 0.520 nan 8.230 nan 0.000 0.441 857 A N 0.863 123.728 122.820 0.075 0.000 2.520 857 A HA 0.061 4.381 4.320 -0.000 0.000 0.245 857 A C 0.663 178.300 177.584 0.088 0.000 1.072 857 A CA -0.045 52.044 52.037 0.086 0.000 0.761 857 A CB 0.012 19.092 19.000 0.134 0.000 1.004 857 A HN 0.267 nan 8.150 nan 0.000 0.499 858 K N 2.090 122.539 120.400 0.081 0.000 2.790 858 K HA 0.000 4.320 4.320 -0.000 0.000 0.229 858 K C 0.207 176.903 176.600 0.161 0.000 1.040 858 K CA 0.180 56.543 56.287 0.126 0.000 1.211 858 K CB -0.607 31.921 32.500 0.046 0.000 1.002 858 K HN 0.884 nan 8.250 nan 0.000 0.479 885 I N 2.015 122.571 120.570 -0.023 0.000 2.778 885 I HA 0.369 4.539 4.170 -0.000 0.000 0.285 885 I C 1.237 177.341 176.117 -0.022 0.000 1.236 885 I CA 0.120 61.410 61.300 -0.018 0.000 1.089 885 I CB 1.169 39.156 38.000 -0.021 0.000 1.601 885 I HN 0.448 nan 8.210 nan 0.000 0.573 886 G N 1.723 110.517 108.800 -0.010 0.000 2.848 886 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.208 886 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.208 886 G C 1.193 176.114 174.900 0.035 0.000 1.152 886 G CA 0.462 45.550 45.100 -0.019 0.000 0.789 886 G HN 0.422 nan 8.290 nan 0.000 0.531 887 T N 1.153 115.744 114.554 0.062 0.000 2.857 887 T HA 0.289 4.639 4.350 -0.000 0.000 0.266 887 T C 1.838 176.601 174.700 0.105 0.000 1.048 887 T CA 0.699 62.876 62.100 0.129 0.000 1.139 887 T CB 0.038 68.945 68.868 0.064 0.000 0.874 887 T HN 0.406 nan 8.240 nan 0.000 0.455 891 V N 1.964 121.957 119.914 0.132 0.000 2.498 891 V HA 0.656 4.776 4.120 -0.000 0.000 0.279 891 V C 0.841 176.770 176.094 -0.275 0.000 1.048 891 V CA -0.773 61.515 62.300 -0.020 0.000 0.967 891 V CB 1.040 32.826 31.823 -0.061 0.000 0.988 891 V HN 0.294 nan 8.190 nan 0.000 0.473 892 A N 3.962 126.541 122.820 -0.402 0.000 2.531 892 A HA 0.226 4.546 4.320 -0.000 0.000 0.236 892 A C 1.550 178.787 177.584 -0.578 0.000 1.062 892 A CA 0.502 52.043 52.037 -0.827 0.000 0.760 892 A CB -0.133 18.637 19.000 -0.384 0.000 0.995 892 A HN 0.977 nan 8.150 nan 0.000 0.501 893 T N 1.394 115.575 114.554 -0.622 0.000 2.684 893 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 893 T C 1.790 176.410 174.700 -0.134 0.000 1.036 893 T CA 1.777 63.737 62.100 -0.234 0.000 1.148 893 T CB -0.268 68.608 68.868 0.014 0.000 0.863 893 T HN 0.910 nan 8.240 nan 0.000 0.436 894 E N 1.599 121.743 120.200 -0.094 0.000 2.265 894 E HA -0.089 4.261 4.350 -0.000 0.000 0.196 894 E C 2.144 178.736 176.600 -0.013 0.000 0.996 894 E CA 0.780 57.167 56.400 -0.021 0.000 0.832 894 E CB -0.815 28.905 29.700 0.034 0.000 0.756 894 E HN 0.387 nan 8.360 nan 0.000 0.491 895 V N 1.500 121.364 119.914 -0.082 0.000 2.548 895 V HA -0.164 3.956 4.120 -0.000 0.000 0.249 895 V C 2.487 178.546 176.094 -0.059 0.000 1.055 895 V CA 1.182 63.428 62.300 -0.090 0.000 1.065 895 V CB -0.395 31.283 31.823 -0.242 0.000 0.681 895 V HN 0.229 nan 8.190 nan 0.000 0.462 896 L N -0.738 120.437 121.223 -0.080 0.000 2.418 896 L HA 0.059 4.399 4.340 -0.000 0.000 0.218 896 L C 0.828 177.674 176.870 -0.039 0.000 1.125 896 L CA 0.340 55.143 54.840 -0.061 0.000 0.835 896 L CB -0.344 41.668 42.059 -0.078 0.000 0.953 896 L HN 0.363 nan 8.230 nan 0.000 0.454 901 H N 0.509 119.625 119.070 0.076 0.000 2.489 901 H HA 0.731 5.287 4.556 -0.000 0.000 0.343 901 H C -0.714 174.650 175.328 0.060 0.000 1.086 901 H CA -0.893 55.145 56.048 -0.017 0.000 1.198 901 H CB 1.416 31.158 29.762 -0.033 0.000 1.490 901 H HN 0.441 nan 8.280 nan 0.000 0.504 902 Y N 2.347 122.736 120.300 0.148 0.000 2.638 902 Y HA 0.411 4.961 4.550 -0.000 0.000 0.335 902 Y C -1.421 174.528 175.900 0.083 0.000 1.155 902 Y CA -1.348 56.817 58.100 0.110 0.000 1.046 902 Y CB 0.586 39.069 38.460 0.038 0.000 1.303 902 Y HN 0.731 nan 8.280 nan 0.000 0.460 903 N N -0.827 118.031 118.700 0.264 0.000 3.100 903 N HA 0.224 4.963 4.740 -0.000 0.000 0.344 903 N C 0.442 176.033 175.510 0.136 0.000 1.413 903 N CA -0.290 52.842 53.050 0.138 0.000 0.752 903 N CB 0.165 38.690 38.487 0.062 0.000 1.519 903 N HN 0.741 nan 8.380 nan 0.000 0.620 904 E N -0.309 119.872 120.200 -0.032 0.000 2.516 904 E HA -0.086 4.264 4.350 -0.000 0.000 0.199 904 E C 0.221 176.722 176.600 -0.164 0.000 1.069 904 E CA 0.715 56.983 56.400 -0.220 0.000 0.876 904 E CB -0.225 29.044 29.700 -0.718 0.000 0.843 904 E HN 0.427 nan 8.360 nan 0.000 0.530 905 K N 1.034 121.424 120.400 -0.017 0.000 2.365 905 K HA 0.001 4.321 4.320 -0.000 0.000 0.199 905 K C 2.208 178.875 176.600 0.111 0.000 1.045 905 K CA 0.892 57.212 56.287 0.055 0.000 0.962 905 K CB -0.462 32.085 32.500 0.077 0.000 0.759 905 K HN 0.513 nan 8.250 nan 0.000 0.469 906 I N -1.235 119.393 120.570 0.096 0.000 2.614 906 I HA -0.083 4.087 4.170 -0.000 0.000 0.258 906 I C 0.339 176.535 176.117 0.132 0.000 1.189 906 I CA 0.628 61.974 61.300 0.077 0.000 1.462 906 I CB -0.075 37.892 38.000 -0.054 0.000 1.092 906 I HN -0.198 nan 8.210 nan 0.000 0.442 910 S N 1.567 117.472 115.700 0.342 0.000 2.374 910 S HA -0.231 4.238 4.470 -0.000 0.000 0.227 910 S C 1.623 176.338 174.600 0.192 0.000 1.037 910 S CA 1.929 60.302 58.200 0.288 0.000 1.024 910 S CB -0.621 62.694 63.200 0.191 0.000 0.861 910 S HN 0.424 nan 8.310 nan 0.000 0.456 911 L N 2.131 123.436 121.223 0.136 0.000 2.079 911 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 911 L C 2.255 179.264 176.870 0.231 0.000 1.081 911 L CA 1.989 56.915 54.840 0.144 0.000 0.752 911 L CB -1.336 40.779 42.059 0.093 0.000 0.896 911 L HN 0.311 nan 8.230 nan 0.000 0.433 912 G N -0.373 108.514 108.800 0.145 0.000 2.408 912 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 912 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 912 G C 1.510 176.471 174.900 0.102 0.000 1.150 912 G CA 0.810 45.987 45.100 0.129 0.000 0.776 912 G HN 0.356 nan 8.290 nan 0.000 0.542 913 I N 0.984 121.567 120.570 0.023 0.000 2.252 913 I HA -0.056 4.113 4.170 -0.000 0.000 0.245 913 I C 2.753 179.029 176.117 0.265 0.000 1.102 913 I CA 0.865 62.206 61.300 0.069 0.000 1.385 913 I CB -0.854 37.181 38.000 0.058 0.000 1.064 913 I HN 0.179 nan 8.210 nan 0.000 0.414 914 I N -0.153 120.608 120.570 0.319 0.000 2.315 914 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 914 I C 2.492 178.774 176.117 0.276 0.000 1.117 914 I CA 1.130 62.617 61.300 0.312 0.000 1.404 914 I CB -0.386 37.734 38.000 0.201 0.000 1.071 914 I HN 0.066 nan 8.210 nan 0.000 0.419 915 F N 1.092 121.099 119.950 0.094 0.000 2.186 915 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 915 F C 2.156 177.886 175.800 -0.117 0.000 1.090 915 F CA 1.026 58.997 58.000 -0.049 0.000 1.307 915 F CB -0.657 38.275 39.000 -0.113 0.000 1.019 915 F HN 0.028 nan 8.300 nan 0.000 0.489 916 F N 1.294 121.156 119.950 -0.145 0.000 2.216 916 F HA -0.056 4.471 4.527 -0.000 0.000 0.300 916 F C 1.486 177.201 175.800 -0.142 0.000 1.085 916 F CA 0.991 58.856 58.000 -0.226 0.000 1.326 916 F CB -0.555 38.347 39.000 -0.163 0.000 1.027 916 F HN -0.051 nan 8.300 nan 0.000 0.497 920 Y N 6.952 126.729 120.300 -0.871 0.000 2.356 920 Y HA 0.696 5.246 4.550 -0.000 0.000 0.334 920 Y C -2.567 172.745 175.900 -0.980 0.000 0.958 920 Y CA -2.427 55.135 58.100 -0.898 0.000 1.196 920 Y CB 1.387 39.072 38.460 -1.293 0.000 1.137 920 Y HN -0.032 nan 8.280 nan 0.000 0.485 921 P HA 0.126 nan 4.420 nan 0.000 0.275 921 P C -1.259 175.513 177.300 -0.881 0.000 1.227 921 P CA 0.319 62.951 63.100 -0.781 0.000 0.781 921 P CB 0.918 32.295 31.700 -0.538 0.000 0.906 922 F N 0.600 120.439 119.950 -0.186 0.000 2.443 922 F HA 0.168 4.695 4.527 -0.000 0.000 0.335 922 F C 2.073 177.846 175.800 -0.044 0.000 1.104 922 F CA -0.199 57.776 58.000 -0.042 0.000 1.013 922 F CB 1.605 40.641 39.000 0.061 0.000 1.136 922 F HN 0.299 nan 8.300 nan 0.000 0.470 923 S N 0.296 116.098 115.700 0.169 0.000 2.345 923 S HA -0.006 4.464 4.470 -0.000 0.000 0.219 923 S C 0.755 175.415 174.600 0.099 0.000 1.031 923 S CA 1.039 59.291 58.200 0.087 0.000 0.984 923 S CB -0.470 62.772 63.200 0.070 0.000 0.874 923 S HN 0.737 nan 8.310 nan 0.000 0.451 924 T N -2.062 112.565 114.554 0.121 0.000 2.865 924 T HA 0.714 5.064 4.350 -0.000 0.000 0.294 924 T C 0.414 175.150 174.700 0.061 0.000 1.119 924 T CA -0.422 61.724 62.100 0.077 0.000 1.007 924 T CB 1.169 70.065 68.868 0.048 0.000 1.225 924 T HN 0.430 nan 8.240 nan 0.000 0.515 928 R N 1.746 122.201 120.500 -0.076 0.000 2.096 928 R HA -0.086 4.253 4.340 -0.000 0.000 0.240 928 R C 2.047 178.143 176.300 -0.340 0.000 1.139 928 R CA 2.114 57.883 56.100 -0.552 0.000 0.952 928 R CB -0.214 29.600 30.300 -0.810 0.000 0.854 928 R HN -0.024 nan 8.270 nan 0.000 0.436 929 V N 1.929 121.721 119.914 -0.202 0.000 2.295 929 V HA -0.247 3.872 4.120 -0.000 0.000 0.246 929 V C 1.969 178.002 176.094 -0.102 0.000 1.049 929 V CA 2.023 64.234 62.300 -0.149 0.000 1.024 929 V CB -0.670 31.090 31.823 -0.104 0.000 0.648 929 V HN 0.441 nan 8.190 nan 0.000 0.447 930 N N 0.281 118.946 118.700 -0.057 0.000 2.069 930 N HA -0.107 4.633 4.740 -0.000 0.000 0.191 930 N C 1.759 177.247 175.510 -0.038 0.000 1.031 930 N CA 1.682 54.711 53.050 -0.035 0.000 0.852 930 N CB -0.394 38.092 38.487 -0.002 0.000 1.018 930 N HN 0.432 nan 8.380 nan 0.000 0.423 931 I N 0.867 121.443 120.570 0.010 0.000 2.286 931 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 931 I C 1.993 178.037 176.117 -0.121 0.000 1.115 931 I CA 0.766 62.073 61.300 0.011 0.000 1.392 931 I CB -0.159 37.991 38.000 0.249 0.000 1.065 931 I HN 0.071 nan 8.210 nan 0.000 0.418 932 L N 0.204 121.356 121.223 -0.118 0.000 2.156 932 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 932 L C 2.531 179.278 176.870 -0.205 0.000 1.095 932 L CA 1.119 55.836 54.840 -0.205 0.000 0.770 932 L CB -0.516 41.422 42.059 -0.202 0.000 0.914 932 L HN 0.194 nan 8.230 nan 0.000 0.439 933 K N 0.210 120.519 120.400 -0.150 0.000 2.097 933 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 933 K C 2.148 178.672 176.600 -0.126 0.000 1.050 933 K CA 1.124 57.340 56.287 -0.118 0.000 0.938 933 K CB 0.060 32.507 32.500 -0.088 0.000 0.718 933 K HN -0.005 nan 8.250 nan 0.000 0.442 934 K N 1.272 121.582 120.400 -0.151 0.000 2.057 934 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 934 K C 1.903 178.356 176.600 -0.245 0.000 1.050 934 K CA 0.818 57.007 56.287 -0.163 0.000 0.935 934 K CB -0.150 32.256 32.500 -0.156 0.000 0.715 934 K HN 0.031 nan 8.250 nan 0.000 0.439 935 L N 0.016 121.010 121.223 -0.382 0.000 2.131 935 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 935 L C 1.832 178.505 176.870 -0.328 0.000 1.092 935 L CA 1.284 55.795 54.840 -0.549 0.000 0.759 935 L CB -0.108 41.470 42.059 -0.802 0.000 0.903 935 L HN 0.124 nan 8.230 nan 0.000 0.435 936 R N -0.569 119.827 120.500 -0.173 0.000 2.317 936 R HA 0.046 4.386 4.340 -0.000 0.000 0.208 936 R C 0.998 177.369 176.300 0.118 0.000 0.914 936 R CA 0.027 56.139 56.100 0.020 0.000 1.060 936 R CB 0.069 30.393 30.300 0.039 0.000 1.015 936 R HN 0.321 nan 8.270 nan 0.000 0.498 937 S N -0.096 115.617 115.700 0.021 0.000 2.600 937 S HA 0.026 4.496 4.470 -0.000 0.000 0.265 937 S C 1.842 176.526 174.600 0.140 0.000 1.325 937 S CA -0.409 57.808 58.200 0.029 0.000 1.002 937 S CB 1.353 64.534 63.200 -0.032 0.000 0.921 937 S HN 0.033 nan 8.310 nan 0.000 0.554 938 V N -0.449 119.476 119.914 0.019 0.000 2.317 938 V HA -0.182 3.937 4.120 -0.000 0.000 0.251 938 V C 2.098 178.261 176.094 0.116 0.000 1.065 938 V CA 2.218 64.518 62.300 -0.000 0.000 1.049 938 V CB -2.093 29.694 31.823 -0.060 0.000 0.651 938 V HN 1.075 nan 8.190 nan 0.000 0.450 939 S N 0.049 115.783 115.700 0.056 0.000 2.605 939 S HA 0.335 4.805 4.470 -0.000 0.000 0.217 939 S C 0.743 175.348 174.600 0.008 0.000 0.958 939 S CA 0.079 58.300 58.200 0.035 0.000 0.919 939 S CB -1.044 62.160 63.200 0.007 0.000 0.780 939 S HN 0.742 nan 8.310 nan 0.000 0.507 940 I N 1.385 121.951 120.570 -0.008 0.000 6.400 940 I HA -0.223 3.947 4.170 -0.000 0.000 0.126 940 I C 0.045 176.056 176.117 -0.177 0.000 1.494 940 I CA 0.437 61.651 61.300 -0.144 0.000 2.484 940 I CB -1.168 36.737 38.000 -0.157 0.000 2.837 940 I HN 0.461 nan 8.210 nan 0.000 0.286 941 E N 4.492 124.564 120.200 -0.214 0.000 2.130 941 E HA 0.474 4.824 4.350 -0.000 0.000 0.284 941 E C -0.286 176.117 176.600 -0.327 0.000 1.018 941 E CA -0.610 55.688 56.400 -0.171 0.000 0.817 941 E CB 0.752 30.386 29.700 -0.110 0.000 1.078 941 E HN 0.250 nan 8.360 nan 0.000 0.396 942 F N 5.342 125.130 119.950 -0.271 0.000 2.382 942 F HA 0.263 4.790 4.527 -0.000 0.000 0.331 942 F C -1.440 174.233 175.800 -0.212 0.000 1.121 942 F CA -1.724 56.054 58.000 -0.370 0.000 1.183 942 F CB 0.564 39.306 39.000 -0.429 0.000 1.207 942 F HN 0.419 nan 8.300 nan 0.000 0.555 943 P HA 0.030 nan 4.420 nan 0.000 0.271 943 P C -2.178 175.220 177.300 0.164 0.000 1.216 943 P CA -1.144 61.984 63.100 0.046 0.000 0.771 943 P CB 0.532 32.228 31.700 -0.007 0.000 0.864 944 P HA -0.209 nan 4.420 nan 0.000 0.217 944 P C 0.754 178.145 177.300 0.151 0.000 1.151 944 P CA 1.640 64.814 63.100 0.123 0.000 0.849 944 P CB -0.091 31.660 31.700 0.085 0.000 0.787 945 D N -1.267 119.247 120.400 0.189 0.000 2.352 945 D HA -0.046 4.594 4.640 -0.000 0.000 0.236 945 D C -0.149 176.285 176.300 0.222 0.000 1.148 945 D CA -0.779 53.322 54.000 0.169 0.000 0.844 945 D CB -1.053 39.833 40.800 0.144 0.000 0.933 945 D HN 0.084 nan 8.370 nan 0.000 0.507 946 F N 1.887 121.918 119.950 0.135 0.000 2.438 946 F HA 0.153 4.680 4.527 -0.000 0.000 0.356 946 F C 0.603 176.425 175.800 0.038 0.000 1.099 946 F CA -0.936 57.143 58.000 0.132 0.000 1.185 946 F CB 0.823 39.892 39.000 0.115 0.000 1.115 946 F HN -0.216 nan 8.300 nan 0.000 0.526 947 D N 5.396 125.457 120.400 -0.565 0.000 2.482 947 D HA -0.051 4.589 4.640 -0.000 0.000 0.244 947 D C 0.748 176.863 176.300 -0.309 0.000 1.242 947 D CA 0.355 54.130 54.000 -0.376 0.000 1.097 947 D CB 0.125 40.702 40.800 -0.372 0.000 1.109 947 D HN 0.633 nan 8.370 nan 0.000 0.510 948 D N 1.336 121.695 120.400 -0.068 0.000 2.228 948 D HA -0.186 4.454 4.640 -0.000 0.000 0.203 948 D C 1.606 177.889 176.300 -0.029 0.000 0.988 948 D CA 0.848 54.856 54.000 0.013 0.000 0.864 948 D CB 0.263 41.074 40.800 0.017 0.000 0.928 948 D HN 0.416 nan 8.370 nan 0.000 0.469 949 N N 0.108 118.774 118.700 -0.057 0.000 2.349 949 N HA -0.073 4.667 4.740 -0.000 0.000 0.180 949 N C 0.804 176.286 175.510 -0.046 0.000 1.024 949 N CA 0.213 53.238 53.050 -0.043 0.000 0.869 949 N CB 0.286 38.751 38.487 -0.038 0.000 1.022 949 N HN 0.074 nan 8.380 nan 0.000 0.433 953 V N 1.247 121.229 119.914 0.114 0.000 2.323 953 V HA -0.082 4.038 4.120 -0.000 0.000 0.244 953 V C 1.870 178.124 176.094 0.266 0.000 1.041 953 V CA 1.898 64.288 62.300 0.150 0.000 1.025 953 V CB -0.540 31.396 31.823 0.189 0.000 0.656 953 V HN 0.419 nan 8.190 nan 0.000 0.451 954 E N 1.973 122.405 120.200 0.387 0.000 2.160 954 E HA -0.321 4.029 4.350 -0.000 0.000 0.195 954 E C 2.123 178.807 176.600 0.140 0.000 0.991 954 E CA 2.004 58.591 56.400 0.311 0.000 0.810 954 E CB -0.522 29.182 29.700 0.008 0.000 0.742 954 E HN 0.788 nan 8.360 nan 0.000 0.466 955 K N 1.641 122.087 120.400 0.076 0.000 2.155 955 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 955 K C 2.300 178.823 176.600 -0.129 0.000 1.052 955 K CA 1.184 57.378 56.287 -0.155 0.000 0.948 955 K CB 0.039 32.374 32.500 -0.275 0.000 0.728 955 K HN 0.034 nan 8.250 nan 0.000 0.448 956 K N 0.522 120.883 120.400 -0.066 0.000 2.025 956 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 956 K C 1.921 178.497 176.600 -0.041 0.000 1.049 956 K CA 1.138 57.359 56.287 -0.111 0.000 0.933 956 K CB 0.035 32.417 32.500 -0.196 0.000 0.714 956 K HN 0.069 nan 8.250 nan 0.000 0.438 957 I N 1.749 122.365 120.570 0.077 0.000 2.142 957 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 957 I C 2.401 178.635 176.117 0.194 0.000 1.078 957 I CA 1.376 62.791 61.300 0.192 0.000 1.343 957 I CB -1.044 37.147 38.000 0.319 0.000 1.046 957 I HN 0.232 nan 8.210 nan 0.000 0.405 958 I N 0.453 121.147 120.570 0.207 0.000 2.264 958 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 958 I C 2.718 178.903 176.117 0.112 0.000 1.111 958 I CA 1.188 62.602 61.300 0.190 0.000 1.382 958 I CB -0.402 37.734 38.000 0.227 0.000 1.060 958 I HN 0.186 nan 8.210 nan 0.000 0.418 959 R N 1.321 121.895 120.500 0.123 0.000 2.115 959 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 959 R C 1.999 178.314 176.300 0.024 0.000 1.111 959 R CA 1.477 57.626 56.100 0.082 0.000 0.976 959 R CB -0.608 29.729 30.300 0.060 0.000 0.870 959 R HN 0.309 nan 8.270 nan 0.000 0.445 960 L N -0.380 120.872 121.223 0.049 0.000 2.005 960 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 960 L C 2.217 179.133 176.870 0.076 0.000 1.072 960 L CA 1.160 56.044 54.840 0.073 0.000 0.744 960 L CB -0.404 41.732 42.059 0.129 0.000 0.895 960 L HN 0.170 nan 8.230 nan 0.000 0.433 961 L N 0.126 121.403 121.223 0.089 0.000 2.131 961 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 961 L C 2.058 178.884 176.870 -0.074 0.000 1.092 961 L CA 1.124 56.003 54.840 0.066 0.000 0.759 961 L CB -0.341 41.789 42.059 0.118 0.000 0.903 961 L HN 0.403 nan 8.230 nan 0.000 0.435 962 I N -3.956 116.493 120.570 -0.202 0.000 3.884 962 I HA 0.179 4.348 4.170 -0.000 0.000 0.330 962 I C 0.464 176.439 176.117 -0.237 0.000 1.451 962 I CA -0.465 60.544 61.300 -0.485 0.000 1.165 962 I CB -0.289 37.284 38.000 -0.711 0.000 1.097 962 I HN 0.003 nan 8.210 nan 0.000 0.404 963 D N 1.871 122.221 120.400 -0.084 0.000 2.423 963 D HA -0.080 4.560 4.640 -0.000 0.000 0.238 963 D C 0.824 177.121 176.300 -0.006 0.000 1.142 963 D CA 0.312 54.270 54.000 -0.070 0.000 0.884 963 D CB 0.659 41.473 40.800 0.024 0.000 1.199 963 D HN 0.332 nan 8.370 nan 0.000 0.438 964 H N 1.140 120.282 119.070 0.121 0.000 2.546 964 H HA -0.033 4.523 4.556 -0.000 0.000 0.277 964 H C -0.031 175.335 175.328 0.064 0.000 1.004 964 H CA 0.521 56.626 56.048 0.095 0.000 1.231 964 H CB 0.301 30.092 29.762 0.047 0.000 1.382 964 H HN 0.344 nan 8.280 nan 0.000 0.580 965 D N 1.134 121.630 120.400 0.160 0.000 2.414 965 D HA 0.089 4.729 4.640 -0.000 0.000 0.232 965 D C -1.579 174.783 176.300 0.104 0.000 1.070 965 D CA -2.534 51.533 54.000 0.112 0.000 0.839 965 D CB 1.865 42.718 40.800 0.089 0.000 1.079 965 D HN -0.008 nan 8.370 nan 0.000 0.521 966 P HA -0.180 nan 4.420 nan 0.000 0.217 966 P C 0.754 178.105 177.300 0.085 0.000 1.148 966 P CA 0.887 64.048 63.100 0.100 0.000 0.828 966 P CB 0.380 32.135 31.700 0.092 0.000 0.783 967 N N 0.191 118.933 118.700 0.070 0.000 2.443 967 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 967 N C 1.463 177.015 175.510 0.070 0.000 1.037 967 N CA 1.078 54.163 53.050 0.059 0.000 0.896 967 N CB -0.197 38.317 38.487 0.046 0.000 0.959 967 N HN 0.350 nan 8.380 nan 0.000 0.442 968 K N 0.154 120.602 120.400 0.080 0.000 2.358 968 K HA 0.167 4.487 4.320 -0.000 0.000 0.197 968 K C 0.118 176.781 176.600 0.105 0.000 1.025 968 K CA -0.113 56.227 56.287 0.087 0.000 1.104 968 K CB 0.521 33.068 32.500 0.078 0.000 0.855 968 K HN -0.049 nan 8.250 nan 0.000 0.531 969 R N 2.000 122.566 120.500 0.109 0.000 2.265 969 R HA 0.151 4.490 4.340 -0.000 0.000 0.314 969 R C -2.443 173.935 176.300 0.131 0.000 1.053 969 R CA -1.908 54.267 56.100 0.125 0.000 0.931 969 R CB 0.645 31.024 30.300 0.132 0.000 1.024 969 R HN -0.005 nan 8.270 nan 0.000 0.457 970 P HA 0.058 nan 4.420 nan 0.000 0.271 970 P C -0.146 177.234 177.300 0.133 0.000 1.218 970 P CA -0.246 62.947 63.100 0.155 0.000 0.780 970 P CB 1.062 32.895 31.700 0.222 0.000 0.901 971 G N 1.031 109.894 108.800 0.105 0.000 2.599 971 G HA2 0.331 4.291 3.960 -0.000 0.000 0.264 971 G HA3 0.331 4.291 3.960 -0.000 0.000 0.264 971 G C 1.199 176.164 174.900 0.107 0.000 1.200 971 G CA 0.005 45.172 45.100 0.112 0.000 0.896 971 G HN 0.505 nan 8.290 nan 0.000 0.536 972 A N 0.356 123.249 122.820 0.121 0.000 1.865 972 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 972 A C 2.420 180.021 177.584 0.029 0.000 1.191 972 A CA 2.184 54.248 52.037 0.046 0.000 0.623 972 A CB -0.476 18.526 19.000 0.003 0.000 0.826 972 A HN 0.548 nan 8.150 nan 0.000 0.444 973 R N -0.173 120.355 120.500 0.045 0.000 2.081 973 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 973 R C 2.120 178.425 176.300 0.008 0.000 1.131 973 R CA 2.424 58.541 56.100 0.029 0.000 0.960 973 R CB -1.585 28.739 30.300 0.040 0.000 0.856 973 R HN 0.476 nan 8.270 nan 0.000 0.436 974 T N 1.206 115.768 114.554 0.013 0.000 2.699 974 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 974 T C 1.771 176.441 174.700 -0.050 0.000 1.036 974 T CA 1.615 63.701 62.100 -0.023 0.000 1.147 974 T CB -0.231 68.640 68.868 0.005 0.000 0.862 974 T HN 0.148 nan 8.240 nan 0.000 0.446 975 L N 0.144 121.379 121.223 0.021 0.000 2.027 975 L HA -0.024 4.315 4.340 -0.000 0.000 0.206 975 L C 2.496 179.386 176.870 0.032 0.000 1.074 975 L CA 1.133 56.015 54.840 0.070 0.000 0.745 975 L CB -0.457 41.699 42.059 0.160 0.000 0.898 975 L HN 0.261 nan 8.230 nan 0.000 0.433 976 L N -0.143 121.091 121.223 0.019 0.000 2.079 976 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 976 L C 1.701 178.563 176.870 -0.014 0.000 1.081 976 L CA 1.098 55.947 54.840 0.015 0.000 0.752 976 L CB -0.441 41.626 42.059 0.013 0.000 0.896 976 L HN 0.397 nan 8.230 nan 0.000 0.433 977 N N -1.256 117.414 118.700 -0.049 0.000 2.280 977 N HA -0.035 4.705 4.740 -0.000 0.000 0.192 977 N C 1.911 177.326 175.510 -0.158 0.000 1.109 977 N CA 0.846 53.849 53.050 -0.077 0.000 0.855 977 N CB 0.239 38.688 38.487 -0.063 0.000 0.974 977 N HN 0.297 nan 8.380 nan 0.000 0.482 978 S N -0.313 115.240 115.700 -0.245 0.000 2.368 978 S HA -0.000 4.470 4.470 -0.000 0.000 0.225 978 S C 1.701 176.028 174.600 -0.456 0.000 1.030 978 S CA 1.613 59.499 58.200 -0.524 0.000 0.999 978 S CB -0.235 62.414 63.200 -0.918 0.000 0.844 978 S HN 0.374 nan 8.310 nan 0.000 0.459 979 G N -0.421 108.242 108.800 -0.229 0.000 2.259 979 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 979 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 979 G C 0.681 175.612 174.900 0.051 0.000 1.001 979 G CA 0.233 45.276 45.100 -0.095 0.000 0.627 979 G HN 0.387 nan 8.290 nan 0.000 0.501 980 W N 1.522 122.834 121.300 0.019 0.000 2.350 980 W HA 0.292 4.952 4.660 -0.000 0.000 0.289 980 W C 1.575 178.076 176.519 -0.031 0.000 1.215 980 W CA 0.694 58.051 57.345 0.019 0.000 1.236 980 W CB -0.886 28.618 29.460 0.073 0.000 1.130 980 W HN 0.249 nan 8.180 nan 0.000 0.541 981 L N 2.751 124.082 121.223 0.179 0.000 2.371 981 L HA 0.222 4.561 4.340 -0.000 0.000 0.272 981 L C -1.323 175.412 176.870 -0.226 0.000 1.124 981 L CA -2.023 52.791 54.840 -0.044 0.000 0.816 981 L CB -0.480 41.656 42.059 0.128 0.000 1.129 981 L HN -0.399 nan 8.230 nan 0.000 0.448 982 P HA 0.047 nan 4.420 nan 0.000 0.271 982 P C -0.489 176.685 177.300 -0.211 0.000 1.233 982 P CA -0.314 62.540 63.100 -0.410 0.000 0.789 982 P CB 0.825 32.121 31.700 -0.673 0.000 0.951 983 V N -1.401 118.442 119.914 -0.118 0.000 2.785 983 V HA 0.310 4.430 4.120 -0.000 0.000 0.300 983 V C 0.379 176.466 176.094 -0.012 0.000 1.062 983 V CA -0.974 61.298 62.300 -0.047 0.000 1.029 983 V CB 0.088 31.889 31.823 -0.036 0.000 1.024 983 V HN 0.348 nan 8.190 nan 0.000 0.477 984 K N 2.240 122.654 120.400 0.024 0.000 2.484 984 K HA 0.056 4.376 4.320 -0.000 0.000 0.280 984 K C 0.053 176.692 176.600 0.065 0.000 1.013 984 K CA 0.185 56.509 56.287 0.062 0.000 1.029 984 K CB -0.032 32.505 32.500 0.062 0.000 0.902 984 K HN 0.958 nan 8.250 nan 0.000 0.481 985 H N 2.175 121.249 119.070 0.008 0.000 2.836 985 H HA -0.081 4.475 4.556 -0.000 0.000 0.368 985 H C 1.416 176.749 175.328 0.008 0.000 1.164 985 H CA 0.681 56.730 56.048 0.001 0.000 1.425 985 H CB 0.954 30.719 29.762 0.005 0.000 1.414 985 H HN 0.631 nan 8.280 nan 0.000 0.614 986 Q N 1.780 121.287 119.800 -0.488 0.000 2.167 986 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 986 Q C 0.880 176.848 176.000 -0.052 0.000 0.970 986 Q CA 1.549 57.209 55.803 -0.239 0.000 0.855 986 Q CB 0.094 28.666 28.738 -0.278 0.000 0.911 986 Q HN 0.661 nan 8.270 nan 0.000 0.438 987 D N 1.227 121.706 120.400 0.132 0.000 2.221 987 D HA -0.188 4.452 4.640 -0.000 0.000 0.204 987 D C 1.659 178.046 176.300 0.145 0.000 0.982 987 D CA 1.322 55.455 54.000 0.220 0.000 0.857 987 D CB -0.089 40.917 40.800 0.343 0.000 0.934 987 D HN 0.548 nan 8.370 nan 0.000 0.475 988 E N 0.341 120.635 120.200 0.156 0.000 2.028 988 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 988 E C 2.080 178.726 176.600 0.076 0.000 0.988 988 E CA 0.698 57.164 56.400 0.110 0.000 0.799 988 E CB 0.197 29.969 29.700 0.120 0.000 0.755 988 E HN -0.004 nan 8.360 nan 0.000 0.447 989 V N 1.750 121.698 119.914 0.056 0.000 2.332 989 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 989 V C 2.419 178.532 176.094 0.032 0.000 1.055 989 V CA 1.659 63.980 62.300 0.036 0.000 1.038 989 V CB -0.475 31.355 31.823 0.013 0.000 0.651 989 V HN 0.364 nan 8.190 nan 0.000 0.450 990 I N -0.693 119.896 120.570 0.032 0.000 2.286 990 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 990 I C 2.646 178.785 176.117 0.037 0.000 1.115 990 I CA 1.300 62.617 61.300 0.029 0.000 1.392 990 I CB -0.463 37.556 38.000 0.032 0.000 1.065 990 I HN 0.269 nan 8.210 nan 0.000 0.418 991 K N 0.994 121.424 120.400 0.049 0.000 2.002 991 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 991 K C 1.919 178.547 176.600 0.046 0.000 1.048 991 K CA 1.494 57.811 56.287 0.051 0.000 0.930 991 K CB -0.386 32.151 32.500 0.062 0.000 0.714 991 K HN 0.403 nan 8.250 nan 0.000 0.438 992 E N 0.454 120.684 120.200 0.050 0.000 2.160 992 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 992 E C 1.919 178.535 176.600 0.027 0.000 0.991 992 E CA 0.998 57.423 56.400 0.043 0.000 0.810 992 E CB -0.054 29.673 29.700 0.044 0.000 0.742 992 E HN 0.305 nan 8.360 nan 0.000 0.466 993 A N 1.200 124.034 122.820 0.024 0.000 1.855 993 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 993 A C 2.029 179.623 177.584 0.017 0.000 1.191 993 A CA 0.919 52.965 52.037 0.016 0.000 0.613 993 A CB -0.663 18.346 19.000 0.015 0.000 0.829 993 A HN 0.174 nan 8.150 nan 0.000 0.442 994 L N -0.941 120.295 121.223 0.021 0.000 2.740 994 L HA -0.041 4.298 4.340 -0.000 0.000 0.242 994 L C 1.080 177.962 176.870 0.021 0.000 1.175 994 L CA 0.703 55.556 54.840 0.021 0.000 0.859 994 L CB -0.606 41.468 42.059 0.025 0.000 0.992 994 L HN 0.320 nan 8.230 nan 0.000 0.454 995 K N 0.000 120.412 120.400 0.019 0.000 2.780 995 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 995 K CA 0.000 56.297 56.287 0.018 0.000 0.838 995 K CB 0.000 32.514 32.500 0.023 0.000 1.064 995 K HN 0.000 nan 8.250 nan 0.000 0.543