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 3bx3_1_A DATA FIRST_RESID 562 DATA SEQUENCE DQYIGSIHSL CKDQHGCRFL QKQLDILGSK AADAIFEETK DYTVELMTDS DATA SEQUENCE FGNYLIQKLL EEVTTEQRIV LTKISSPHFV EISLNPHGCR ALQKLIECIK DATA SEQUENCE TDEEAQIVVD SLRPYTVQLS KDLNGNHVIQ KCLQRLKPEN FQFIFDAISD DATA SEQUENCE SCIDIATHRH GCRVLQRCLD HGTTEQCDNL CDKLLALVDK LTLDPFGNYV DATA SEQUENCE VQYIITKEAE KNKYDYTHKI VHLLKPRAIE LSIHKFGSNV IEKILKTAIV DATA SEQUENCE SEPMILEILN NGGETGIQSL LNDSYGNYVL QTALDISHKQ NDYLYKRLSE DATA SEQUENCE IVAPLLVGPI RNTPHGKRII GMLHL 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 562 D HA 0.000 nan 4.640 nan 0.000 0.175 562 D C 0.000 176.353 176.300 0.088 0.000 2.045 562 D CA 0.000 54.036 54.000 0.060 0.000 0.868 562 D CB 0.000 40.828 40.800 0.046 0.000 0.688 563 Q N 0.344 120.214 119.800 0.118 0.000 0.602 563 Q HA -0.040 4.301 4.340 0.001 0.000 0.919 563 Q C 0.446 176.611 176.000 0.275 0.000 0.845 563 Q CA 0.690 56.609 55.803 0.193 0.000 0.882 563 Q CB -0.446 28.445 28.738 0.254 0.000 1.220 563 Q HN 0.425 nan 8.270 nan 0.000 0.127 564 Y N -2.268 118.069 120.300 0.061 0.000 3.050 564 Y HA 0.490 5.040 4.550 0.001 0.000 0.281 564 Y C -0.923 175.018 175.900 0.069 0.000 1.866 564 Y CA -1.921 56.212 58.100 0.055 0.000 1.068 564 Y CB -0.014 38.471 38.460 0.042 0.000 2.212 564 Y HN 0.370 nan 8.280 nan 0.000 0.410 565 I N 1.654 121.796 120.570 -0.714 0.000 8.325 565 I HA 0.100 4.271 4.170 0.001 0.000 0.126 565 I C 0.593 176.536 176.117 -0.291 0.000 1.788 565 I CA 1.127 61.944 61.300 -0.805 0.000 2.146 565 I CB -0.827 36.286 38.000 -1.477 0.000 3.690 565 I HN 1.177 nan 8.210 nan 0.000 0.201 566 G N 4.170 112.886 108.800 -0.139 0.000 2.580 566 G HA2 0.430 4.391 3.960 0.001 0.000 0.225 566 G HA3 0.430 4.391 3.960 0.001 0.000 0.225 566 G C 0.879 175.750 174.900 -0.049 0.000 1.521 566 G CA 0.334 45.401 45.100 -0.055 0.000 1.068 566 G HN 1.443 nan 8.290 nan 0.000 0.564 567 S N -1.775 113.923 115.700 -0.003 0.000 2.981 567 S HA -0.234 4.237 4.470 0.001 0.000 0.274 567 S C 1.892 176.526 174.600 0.058 0.000 1.297 567 S CA 0.992 59.203 58.200 0.019 0.000 1.266 567 S CB -1.380 61.816 63.200 -0.005 0.000 1.542 567 S HN 0.548 nan 8.310 nan 0.000 0.674 568 I N 1.220 121.822 120.570 0.054 0.000 2.253 568 I HA -0.444 3.726 4.170 0.001 0.000 0.234 568 I C 2.242 178.414 176.117 0.091 0.000 0.978 568 I CA 2.526 63.873 61.300 0.079 0.000 1.271 568 I CB -0.974 37.071 38.000 0.075 0.000 0.978 568 I HN 0.629 nan 8.210 nan 0.000 0.394 569 H N 1.873 120.944 119.070 0.002 0.000 2.275 569 H HA -0.331 4.226 4.556 0.001 0.000 0.279 569 H C 2.228 177.503 175.328 -0.087 0.000 1.121 569 H CA 3.114 59.125 56.048 -0.062 0.000 1.175 569 H CB -0.669 29.017 29.762 -0.127 0.000 1.390 569 H HN 0.532 nan 8.280 nan 0.000 0.521 570 S N 1.075 116.924 115.700 0.248 0.000 2.603 570 S HA 0.060 4.530 4.470 0.001 0.000 0.229 570 S C 2.371 176.968 174.600 -0.005 0.000 0.972 570 S CA 0.609 58.892 58.200 0.139 0.000 0.935 570 S CB -0.386 62.937 63.200 0.204 0.000 0.769 570 S HN 0.455 nan 8.310 nan 0.000 0.536 571 L N 0.494 121.717 121.223 -0.001 0.000 2.376 571 L HA 0.063 4.404 4.340 0.001 0.000 0.219 571 L C 0.666 177.520 176.870 -0.026 0.000 1.133 571 L CA 0.144 54.992 54.840 0.013 0.000 0.816 571 L CB -0.872 41.242 42.059 0.092 0.000 0.933 571 L HN 0.419 nan 8.230 nan 0.000 0.449 572 C N 1.405 120.641 119.300 -0.105 0.000 2.861 572 C HA 0.204 4.664 4.460 0.001 0.000 0.542 572 C C 1.402 176.316 174.990 -0.126 0.000 1.074 572 C CA -0.239 58.704 59.018 -0.126 0.000 1.232 572 C CB -1.649 25.964 27.740 -0.213 0.000 1.433 572 C HN 0.467 nan 8.230 nan 0.000 0.606 573 K N -0.667 119.684 120.400 -0.083 0.000 2.473 573 K HA 0.042 4.363 4.320 0.001 0.000 0.183 573 K C -0.146 176.372 176.600 -0.137 0.000 1.854 573 K CA -0.158 56.091 56.287 -0.064 0.000 1.084 573 K CB 0.244 32.711 32.500 -0.054 0.000 1.684 573 K HN 0.325 nan 8.250 nan 0.000 0.565 574 D N 0.931 121.231 120.400 -0.167 0.000 2.315 574 D HA -0.013 4.627 4.640 0.001 0.000 0.275 574 D C 1.064 176.898 176.300 -0.777 0.000 1.218 574 D CA 0.255 54.102 54.000 -0.254 0.000 1.040 574 D CB 0.385 41.186 40.800 0.002 0.000 1.123 574 D HN 0.057 nan 8.370 nan 0.000 0.541 575 Q N -1.454 117.714 119.800 -1.054 0.000 2.157 575 Q HA 0.078 4.418 4.340 0.001 0.000 0.235 575 Q C 0.587 176.195 176.000 -0.654 0.000 0.803 575 Q CA 0.656 55.828 55.803 -1.050 0.000 0.967 575 Q CB 0.197 28.218 28.738 -1.194 0.000 1.150 575 Q HN 0.504 nan 8.270 nan 0.000 0.482 576 H N -0.895 118.074 119.070 -0.169 0.000 2.393 576 H HA 0.343 4.900 4.556 0.001 0.000 0.307 576 H C 1.594 176.927 175.328 0.008 0.000 1.038 576 H CA 0.723 56.729 56.048 -0.070 0.000 1.351 576 H CB -0.226 29.485 29.762 -0.086 0.000 1.464 576 H HN 0.356 nan 8.280 nan 0.000 0.575 577 G N 0.029 108.911 108.800 0.136 0.000 2.744 577 G HA2 -0.131 3.830 3.960 0.001 0.000 0.211 577 G HA3 -0.131 3.830 3.960 0.001 0.000 0.211 577 G C 1.460 176.453 174.900 0.154 0.000 1.143 577 G CA 0.494 45.677 45.100 0.137 0.000 0.788 577 G HN 0.409 nan 8.290 nan 0.000 0.534 578 C N -0.834 118.492 119.300 0.042 0.000 2.674 578 C HA 0.378 4.839 4.460 0.001 0.000 0.276 578 C C 2.350 177.364 174.990 0.041 0.000 1.300 578 C CA -0.078 58.955 59.018 0.024 0.000 1.732 578 C CB -0.392 27.323 27.740 -0.041 0.000 2.076 578 C HN 0.456 nan 8.230 nan 0.000 0.548 579 R N -0.803 119.709 120.500 0.021 0.000 2.334 579 R HA 0.068 4.409 4.340 0.001 0.000 0.216 579 R C 1.639 177.982 176.300 0.071 0.000 0.905 579 R CA 0.255 56.362 56.100 0.012 0.000 1.064 579 R CB -0.225 30.049 30.300 -0.043 0.000 1.046 579 R HN 0.581 nan 8.270 nan 0.000 0.508 580 F N 0.995 120.941 119.950 -0.008 0.000 2.118 580 F HA -0.022 4.505 4.527 0.001 0.000 0.293 580 F C 1.518 177.324 175.800 0.011 0.000 1.102 580 F CA 1.136 59.139 58.000 0.006 0.000 1.247 580 F CB -0.333 38.673 39.000 0.010 0.000 1.017 580 F HN -0.102 nan 8.300 nan 0.000 0.475 581 L N 0.323 121.360 121.223 -0.310 0.000 2.197 581 L HA -0.283 4.058 4.340 0.001 0.000 0.215 581 L C 2.346 179.033 176.870 -0.305 0.000 1.095 581 L CA 1.617 56.226 54.840 -0.384 0.000 0.764 581 L CB -1.013 40.993 42.059 -0.090 0.000 0.897 581 L HN 0.362 nan 8.230 nan 0.000 0.436 582 Q N -0.203 119.488 119.800 -0.182 0.000 2.123 582 Q HA -0.158 4.182 4.340 0.001 0.000 0.196 582 Q C 2.214 178.136 176.000 -0.130 0.000 0.958 582 Q CA 0.719 56.459 55.803 -0.104 0.000 0.841 582 Q CB -0.083 28.638 28.738 -0.029 0.000 0.915 582 Q HN 0.372 nan 8.270 nan 0.000 0.455 583 K N 0.655 120.966 120.400 -0.149 0.000 2.127 583 K HA -0.232 4.089 4.320 0.001 0.000 0.208 583 K C 2.058 178.550 176.600 -0.180 0.000 1.047 583 K CA 1.216 57.438 56.287 -0.109 0.000 0.927 583 K CB 0.200 32.695 32.500 -0.008 0.000 0.716 583 K HN 0.103 nan 8.250 nan 0.000 0.450 584 Q N 0.118 119.692 119.800 -0.377 0.000 2.172 584 Q HA -0.022 4.319 4.340 0.001 0.000 0.200 584 Q C 1.963 177.865 176.000 -0.163 0.000 0.964 584 Q CA 0.943 56.543 55.803 -0.338 0.000 0.855 584 Q CB 0.150 28.553 28.738 -0.559 0.000 0.918 584 Q HN 0.392 nan 8.270 nan 0.000 0.444 585 L N 0.062 121.204 121.223 -0.135 0.000 2.477 585 L HA -0.020 4.321 4.340 0.001 0.000 0.220 585 L C 1.775 178.619 176.870 -0.043 0.000 1.106 585 L CA 0.277 55.076 54.840 -0.070 0.000 0.851 585 L CB -0.058 41.970 42.059 -0.051 0.000 0.994 585 L HN 0.087 nan 8.230 nan 0.000 0.462 586 D N 1.724 122.097 120.400 -0.045 0.000 2.144 586 D HA -0.151 4.490 4.640 0.001 0.000 0.199 586 D C 1.301 177.592 176.300 -0.015 0.000 0.984 586 D CA 1.053 55.039 54.000 -0.023 0.000 0.834 586 D CB 0.136 40.924 40.800 -0.019 0.000 0.955 586 D HN 0.439 nan 8.370 nan 0.000 0.465 587 I N -1.596 118.963 120.570 -0.020 0.000 3.261 587 I HA 0.396 4.567 4.170 0.001 0.000 0.341 587 I C -0.159 175.953 176.117 -0.008 0.000 1.355 587 I CA -0.444 60.851 61.300 -0.007 0.000 1.070 587 I CB 0.061 38.062 38.000 0.001 0.000 1.742 587 I HN -0.038 nan 8.210 nan 0.000 0.498 588 L N 0.337 121.554 121.223 -0.011 0.000 2.774 588 L HA 0.222 4.563 4.340 0.001 0.000 0.317 588 L C -0.359 176.502 176.870 -0.014 0.000 0.742 588 L CA -0.703 54.130 54.840 -0.011 0.000 1.140 588 L CB 0.590 42.637 42.059 -0.019 0.000 1.752 588 L HN 0.244 nan 8.230 nan 0.000 0.344 589 G N -0.060 108.731 108.800 -0.015 0.000 3.986 589 G HA2 0.369 4.330 3.960 0.001 0.000 0.343 589 G HA3 0.369 4.330 3.960 0.001 0.000 0.343 589 G C 0.609 175.505 174.900 -0.007 0.000 1.413 589 G CA 0.629 45.722 45.100 -0.011 0.000 1.143 589 G HN 0.523 nan 8.290 nan 0.000 0.488 590 S N 1.487 117.184 115.700 -0.005 0.000 2.392 590 S HA -0.156 4.315 4.470 0.001 0.000 0.232 590 S C 2.041 176.637 174.600 -0.007 0.000 1.041 590 S CA 1.741 59.937 58.200 -0.008 0.000 1.026 590 S CB 0.088 63.285 63.200 -0.004 0.000 0.845 590 S HN 0.352 nan 8.310 nan 0.000 0.465 591 K N -0.737 119.664 120.400 0.002 0.000 2.438 591 K HA 0.537 4.857 4.320 0.001 0.000 0.206 591 K C 1.205 177.816 176.600 0.018 0.000 1.081 591 K CA 0.580 56.872 56.287 0.008 0.000 1.053 591 K CB 0.441 32.948 32.500 0.012 0.000 0.908 591 K HN 0.257 nan 8.250 nan 0.000 0.556 592 A N 0.245 123.074 122.820 0.015 0.000 1.984 592 A HA 0.245 4.565 4.320 0.001 0.000 0.214 592 A C 1.898 179.500 177.584 0.030 0.000 1.173 592 A CA 1.042 53.090 52.037 0.019 0.000 0.673 592 A CB -0.204 18.799 19.000 0.005 0.000 0.830 592 A HN 0.160 nan 8.150 nan 0.000 0.453 593 A N -0.119 122.715 122.820 0.023 0.000 2.255 593 A HA 0.067 4.387 4.320 0.001 0.000 0.206 593 A C 1.081 178.708 177.584 0.073 0.000 1.193 593 A CA 1.161 53.224 52.037 0.042 0.000 0.794 593 A CB -0.365 18.643 19.000 0.013 0.000 0.794 593 A HN 0.398 nan 8.150 nan 0.000 0.481 594 D N -0.050 120.391 120.400 0.068 0.000 2.277 594 D HA 0.147 4.787 4.640 0.001 0.000 0.209 594 D C 2.123 178.531 176.300 0.179 0.000 0.970 594 D CA 1.122 55.188 54.000 0.109 0.000 0.874 594 D CB -0.217 40.617 40.800 0.057 0.000 0.982 594 D HN 0.378 nan 8.370 nan 0.000 0.504 595 A N 1.434 124.323 122.820 0.116 0.000 1.822 595 A HA -0.099 4.222 4.320 0.001 0.000 0.214 595 A C 2.229 179.880 177.584 0.111 0.000 1.245 595 A CA 0.976 53.071 52.037 0.096 0.000 0.608 595 A CB -1.079 17.956 19.000 0.060 0.000 0.896 595 A HN 0.121 nan 8.150 nan 0.000 0.457 596 I N -1.272 119.355 120.570 0.095 0.000 2.237 596 I HA -0.405 3.765 4.170 0.001 0.000 0.245 596 I C 2.334 178.531 176.117 0.134 0.000 1.013 596 I CA 2.481 63.840 61.300 0.100 0.000 1.298 596 I CB -0.680 37.369 38.000 0.083 0.000 0.995 596 I HN 0.517 nan 8.210 nan 0.000 0.422 597 F N 2.002 121.968 119.950 0.027 0.000 2.010 597 F HA -0.237 4.291 4.527 0.001 0.000 0.296 597 F C 2.570 178.384 175.800 0.024 0.000 1.146 597 F CA 1.954 59.968 58.000 0.024 0.000 1.181 597 F CB -0.453 38.555 39.000 0.014 0.000 0.965 597 F HN 0.004 nan 8.300 nan 0.000 0.480 598 E N 0.341 120.492 120.200 -0.081 0.000 2.463 598 E HA -0.172 4.179 4.350 0.001 0.000 0.201 598 E C 1.870 178.370 176.600 -0.168 0.000 1.045 598 E CA 1.026 57.298 56.400 -0.213 0.000 0.872 598 E CB -0.206 29.504 29.700 0.018 0.000 0.797 598 E HN 0.699 nan 8.360 nan 0.000 0.538 599 E N -0.264 119.886 120.200 -0.083 0.000 2.083 599 E HA -0.044 4.307 4.350 0.001 0.000 0.193 599 E C 2.042 178.670 176.600 0.047 0.000 0.950 599 E CA 1.130 57.538 56.400 0.013 0.000 0.849 599 E CB 0.046 29.800 29.700 0.090 0.000 0.827 599 E HN 0.208 nan 8.360 nan 0.000 0.465 600 T N 0.867 115.469 114.554 0.079 0.000 3.072 600 T HA -0.085 4.266 4.350 0.001 0.000 0.266 600 T C 1.635 176.315 174.700 -0.035 0.000 1.127 600 T CA 0.863 63.071 62.100 0.179 0.000 1.107 600 T CB -0.376 68.583 68.868 0.152 0.000 0.910 600 T HN 0.144 nan 8.240 nan 0.000 0.513 601 K N 1.183 121.430 120.400 -0.256 0.000 2.589 601 K HA -0.114 4.207 4.320 0.001 0.000 0.195 601 K C 0.970 177.384 176.600 -0.310 0.000 1.042 601 K CA 1.361 57.426 56.287 -0.369 0.000 0.940 601 K CB -0.107 31.929 32.500 -0.773 0.000 0.776 601 K HN 0.224 nan 8.250 nan 0.000 0.487 602 D N -0.402 119.740 120.400 -0.430 0.000 2.423 602 D HA 0.030 4.670 4.640 0.001 0.000 0.208 602 D C 0.195 176.139 176.300 -0.594 0.000 1.068 602 D CA 0.477 54.119 54.000 -0.598 0.000 0.860 602 D CB 0.319 40.600 40.800 -0.866 0.000 0.992 602 D HN 0.365 nan 8.370 nan 0.000 0.504 603 Y N 0.021 120.322 120.300 0.001 0.000 2.612 603 Y HA 0.098 4.648 4.550 0.001 0.000 0.250 603 Y C 2.091 177.993 175.900 0.004 0.000 1.175 603 Y CA -0.155 57.956 58.100 0.018 0.000 1.205 603 Y CB -0.289 38.204 38.460 0.055 0.000 1.201 603 Y HN -0.156 nan 8.280 nan 0.000 0.532 604 T N -3.014 111.587 114.554 0.078 0.000 2.737 604 T HA -0.201 4.149 4.350 0.001 0.000 0.269 604 T C 1.859 176.601 174.700 0.070 0.000 1.040 604 T CA 1.684 63.826 62.100 0.070 0.000 1.142 604 T CB -0.909 67.985 68.868 0.044 0.000 0.861 604 T HN 0.200 nan 8.240 nan 0.000 0.456 605 V N 1.604 121.556 119.914 0.063 0.000 2.379 605 V HA -0.039 4.081 4.120 0.001 0.000 0.245 605 V C 2.569 178.681 176.094 0.029 0.000 1.044 605 V CA 1.937 64.268 62.300 0.051 0.000 1.036 605 V CB -0.591 31.249 31.823 0.028 0.000 0.664 605 V HN 0.553 nan 8.190 nan 0.000 0.453 606 E N -0.599 119.625 120.200 0.039 0.000 2.474 606 E HA 0.068 4.419 4.350 0.001 0.000 0.194 606 E C 2.001 178.610 176.600 0.015 0.000 1.041 606 E CA -0.002 56.410 56.400 0.020 0.000 0.874 606 E CB 0.148 29.860 29.700 0.020 0.000 0.914 606 E HN 0.533 nan 8.360 nan 0.000 0.498 607 L N -0.033 121.213 121.223 0.039 0.000 2.095 607 L HA -0.062 4.278 4.340 0.001 0.000 0.204 607 L C 2.439 179.310 176.870 0.002 0.000 1.080 607 L CA 0.697 55.549 54.840 0.019 0.000 0.759 607 L CB -0.290 41.799 42.059 0.050 0.000 0.914 607 L HN 0.311 nan 8.230 nan 0.000 0.439 608 M N -0.057 119.556 119.600 0.021 0.000 2.073 608 M HA -0.203 4.278 4.480 0.001 0.000 0.258 608 M C 2.047 178.348 176.300 0.000 0.000 1.070 608 M CA 2.468 57.779 55.300 0.017 0.000 1.103 608 M CB -0.542 32.087 32.600 0.050 0.000 1.321 608 M HN 0.360 nan 8.290 nan 0.000 0.405 609 T N -2.443 112.112 114.554 0.002 0.000 3.361 609 T HA 0.029 4.380 4.350 0.001 0.000 0.251 609 T C -0.064 174.601 174.700 -0.058 0.000 1.131 609 T CA -0.130 61.973 62.100 0.006 0.000 1.001 609 T CB -0.648 68.222 68.868 0.004 0.000 1.003 609 T HN 0.195 nan 8.240 nan 0.000 0.558 610 D N 0.142 120.460 120.400 -0.137 0.000 2.253 610 D HA 0.379 5.020 4.640 0.001 0.000 0.249 610 D C 0.972 176.833 176.300 -0.732 0.000 1.049 610 D CA -0.597 53.237 54.000 -0.276 0.000 0.929 610 D CB 1.662 42.384 40.800 -0.130 0.000 1.176 610 D HN -0.020 nan 8.370 nan 0.000 0.437 611 S N 1.136 116.259 115.700 -0.963 0.000 2.481 611 S HA -0.003 4.468 4.470 0.001 0.000 0.231 611 S C 0.578 174.422 174.600 -1.260 0.000 0.996 611 S CA 0.638 57.877 58.200 -1.601 0.000 0.942 611 S CB -0.193 62.208 63.200 -1.332 0.000 0.768 611 S HN 0.548 nan 8.310 nan 0.000 0.520 612 F N -1.098 118.766 119.950 -0.143 0.000 2.925 612 F HA 0.376 4.903 4.527 0.001 0.000 0.359 612 F C 2.040 177.890 175.800 0.083 0.000 1.038 612 F CA -0.285 57.770 58.000 0.091 0.000 1.130 612 F CB -0.539 38.456 39.000 -0.009 0.000 1.093 612 F HN 0.117 nan 8.300 nan 0.000 0.561 613 G N 1.511 110.365 108.800 0.089 0.000 2.394 613 G HA2 -0.263 3.697 3.960 0.001 0.000 0.214 613 G HA3 -0.263 3.697 3.960 0.001 0.000 0.214 613 G C 1.345 176.261 174.900 0.027 0.000 1.176 613 G CA 1.095 46.226 45.100 0.052 0.000 0.786 613 G HN 0.500 nan 8.290 nan 0.000 0.533 614 N N -0.661 118.002 118.700 -0.061 0.000 2.184 614 N HA -0.263 4.478 4.740 0.001 0.000 0.190 614 N C 1.841 177.290 175.510 -0.101 0.000 1.011 614 N CA 1.626 54.613 53.050 -0.105 0.000 0.867 614 N CB -0.547 37.825 38.487 -0.192 0.000 0.993 614 N HN 0.403 nan 8.380 nan 0.000 0.433 615 Y N 0.310 120.626 120.300 0.026 0.000 2.089 615 Y HA -0.112 4.439 4.550 0.001 0.000 0.282 615 Y C 2.396 178.312 175.900 0.027 0.000 1.139 615 Y CA 1.226 59.345 58.100 0.032 0.000 1.123 615 Y CB -0.948 37.539 38.460 0.045 0.000 0.980 615 Y HN 0.154 nan 8.280 nan 0.000 0.493 616 L N 0.013 121.353 121.223 0.195 0.000 1.997 616 L HA -0.257 4.084 4.340 0.001 0.000 0.216 616 L C 2.078 178.997 176.870 0.082 0.000 1.074 616 L CA 1.834 56.737 54.840 0.106 0.000 0.763 616 L CB -0.956 41.150 42.059 0.079 0.000 0.890 616 L HN 0.153 nan 8.230 nan 0.000 0.434 617 I N -0.278 120.334 120.570 0.071 0.000 2.127 617 I HA -0.327 3.844 4.170 0.001 0.000 0.241 617 I C 2.651 178.800 176.117 0.053 0.000 1.075 617 I CA 1.651 62.987 61.300 0.061 0.000 1.334 617 I CB -1.509 36.521 38.000 0.049 0.000 1.040 617 I HN 0.523 nan 8.210 nan 0.000 0.405 618 Q N 0.596 120.419 119.800 0.038 0.000 2.029 618 Q HA -0.243 4.097 4.340 0.001 0.000 0.209 618 Q C 2.150 178.178 176.000 0.047 0.000 0.999 618 Q CA 1.717 57.539 55.803 0.032 0.000 0.857 618 Q CB -0.167 28.583 28.738 0.020 0.000 0.926 618 Q HN 0.445 nan 8.270 nan 0.000 0.415 619 K N 0.517 120.955 120.400 0.064 0.000 2.155 619 K HA -0.097 4.224 4.320 0.001 0.000 0.203 619 K C 1.996 178.620 176.600 0.039 0.000 1.052 619 K CA 0.501 56.819 56.287 0.051 0.000 0.948 619 K CB -0.510 32.023 32.500 0.054 0.000 0.728 619 K HN 0.156 nan 8.250 nan 0.000 0.448 620 L N 1.453 122.706 121.223 0.049 0.000 2.191 620 L HA -0.077 4.264 4.340 0.001 0.000 0.212 620 L C 1.745 178.643 176.870 0.046 0.000 1.103 620 L CA 1.424 56.296 54.840 0.053 0.000 0.769 620 L CB -0.325 41.782 42.059 0.079 0.000 0.908 620 L HN 0.054 nan 8.230 nan 0.000 0.438 621 L N -1.652 119.598 121.223 0.044 0.000 2.509 621 L HA 0.040 4.381 4.340 0.001 0.000 0.222 621 L C 2.077 178.956 176.870 0.015 0.000 1.123 621 L CA 0.350 55.210 54.840 0.033 0.000 0.856 621 L CB -0.780 41.305 42.059 0.043 0.000 0.985 621 L HN 0.327 nan 8.230 nan 0.000 0.456 622 E N 0.731 120.941 120.200 0.017 0.000 2.112 622 E HA -0.179 4.171 4.350 0.001 0.000 0.190 622 E C 1.619 178.219 176.600 -0.000 0.000 0.979 622 E CA 0.838 57.244 56.400 0.010 0.000 0.814 622 E CB 0.179 29.887 29.700 0.015 0.000 0.762 622 E HN 0.347 nan 8.360 nan 0.000 0.460 623 E N 0.714 120.914 120.200 -0.001 0.000 2.190 623 E HA 0.041 4.391 4.350 0.001 0.000 0.191 623 E C 0.662 177.245 176.600 -0.029 0.000 0.978 623 E CA -0.043 56.351 56.400 -0.010 0.000 0.839 623 E CB 0.435 30.133 29.700 -0.004 0.000 0.787 623 E HN -0.089 nan 8.360 nan 0.000 0.473 624 V N 0.827 120.718 119.914 -0.038 0.000 3.503 624 V HA 0.084 4.205 4.120 0.001 0.000 0.300 624 V C 0.668 176.697 176.094 -0.108 0.000 1.099 624 V CA 0.443 62.687 62.300 -0.093 0.000 1.117 624 V CB 1.226 32.983 31.823 -0.110 0.000 1.122 624 V HN 0.475 nan 8.190 nan 0.000 0.476 625 T N 0.069 114.521 114.554 -0.171 0.000 2.902 625 T HA 0.197 4.548 4.350 0.001 0.000 0.280 625 T C 1.083 175.708 174.700 -0.125 0.000 0.992 625 T CA 0.269 62.288 62.100 -0.135 0.000 1.015 625 T CB 1.215 69.992 68.868 -0.151 0.000 1.044 625 T HN 0.699 nan 8.240 nan 0.000 0.520 626 T N 1.211 115.716 114.554 -0.081 0.000 2.635 626 T HA -0.137 4.214 4.350 0.001 0.000 0.267 626 T C 1.780 176.439 174.700 -0.068 0.000 1.040 626 T CA 2.138 64.203 62.100 -0.058 0.000 1.156 626 T CB -0.579 68.266 68.868 -0.038 0.000 0.863 626 T HN 0.780 nan 8.240 nan 0.000 0.430 627 E N 1.023 121.174 120.200 -0.083 0.000 2.097 627 E HA -0.138 4.213 4.350 0.001 0.000 0.196 627 E C 2.390 178.927 176.600 -0.106 0.000 1.000 627 E CA 1.305 57.660 56.400 -0.074 0.000 0.804 627 E CB -0.230 29.426 29.700 -0.074 0.000 0.740 627 E HN 0.584 nan 8.360 nan 0.000 0.454 628 Q N -0.531 119.118 119.800 -0.253 0.000 2.187 628 Q HA -0.024 4.317 4.340 0.001 0.000 0.199 628 Q C 2.241 178.159 176.000 -0.136 0.000 0.957 628 Q CA 0.910 56.420 55.803 -0.488 0.000 0.857 628 Q CB -0.045 28.011 28.738 -1.137 0.000 0.929 628 Q HN 0.118 nan 8.270 nan 0.000 0.453 629 R N 0.912 121.360 120.500 -0.086 0.000 2.092 629 R HA -0.085 4.256 4.340 0.001 0.000 0.231 629 R C 2.042 178.369 176.300 0.045 0.000 1.119 629 R CA 1.033 57.137 56.100 0.007 0.000 0.970 629 R CB -0.076 30.221 30.300 -0.006 0.000 0.864 629 R HN 0.227 nan 8.270 nan 0.000 0.440 630 I N 0.327 120.912 120.570 0.024 0.000 2.286 630 I HA -0.234 3.936 4.170 0.001 0.000 0.248 630 I C 2.158 178.310 176.117 0.057 0.000 1.115 630 I CA 0.887 62.209 61.300 0.036 0.000 1.392 630 I CB -0.225 37.785 38.000 0.017 0.000 1.065 630 I HN 0.059 nan 8.210 nan 0.000 0.418 631 V N 1.321 121.290 119.914 0.092 0.000 2.295 631 V HA -0.256 3.864 4.120 0.001 0.000 0.246 631 V C 2.453 178.616 176.094 0.114 0.000 1.049 631 V CA 1.605 63.982 62.300 0.129 0.000 1.024 631 V CB -0.439 31.549 31.823 0.276 0.000 0.648 631 V HN 0.360 nan 8.190 nan 0.000 0.447 632 L N -0.263 121.057 121.223 0.162 0.000 2.017 632 L HA -0.185 4.156 4.340 0.001 0.000 0.208 632 L C 2.662 179.574 176.870 0.071 0.000 1.073 632 L CA 2.175 57.090 54.840 0.125 0.000 0.745 632 L CB -1.428 40.731 42.059 0.166 0.000 0.894 632 L HN 0.382 nan 8.230 nan 0.000 0.432 633 T N -0.245 114.360 114.554 0.085 0.000 2.699 633 T HA -0.236 4.115 4.350 0.001 0.000 0.268 633 T C 1.874 176.564 174.700 -0.017 0.000 1.036 633 T CA 1.454 63.606 62.100 0.086 0.000 1.147 633 T CB -0.170 68.761 68.868 0.106 0.000 0.862 633 T HN 0.331 nan 8.240 nan 0.000 0.446 634 K N 0.351 120.739 120.400 -0.021 0.000 2.155 634 K HA 0.142 4.462 4.320 0.001 0.000 0.203 634 K C 2.219 178.748 176.600 -0.119 0.000 1.052 634 K CA 0.795 57.041 56.287 -0.069 0.000 0.948 634 K CB -0.204 32.275 32.500 -0.035 0.000 0.728 634 K HN 0.369 nan 8.250 nan 0.000 0.448 635 I N 1.064 121.585 120.570 -0.082 0.000 2.353 635 I HA -0.229 3.942 4.170 0.001 0.000 0.248 635 I C 2.372 178.406 176.117 -0.138 0.000 1.119 635 I CA 1.236 62.482 61.300 -0.090 0.000 1.417 635 I CB -0.180 37.794 38.000 -0.042 0.000 1.078 635 I HN 0.147 nan 8.210 nan 0.000 0.421 636 S N -0.118 115.479 115.700 -0.172 0.000 2.458 636 S HA -0.056 4.415 4.470 0.001 0.000 0.223 636 S C 2.067 176.191 174.600 -0.794 0.000 1.019 636 S CA 0.470 58.507 58.200 -0.272 0.000 0.937 636 S CB -0.421 62.727 63.200 -0.086 0.000 0.788 636 S HN 0.434 nan 8.310 nan 0.000 0.511 637 S N 3.635 118.800 115.700 -0.892 0.000 2.389 637 S HA -0.084 4.387 4.470 0.001 0.000 0.231 637 S C -1.022 173.132 174.600 -0.744 0.000 1.052 637 S CA 1.430 58.962 58.200 -1.114 0.000 1.053 637 S CB -2.275 60.652 63.200 -0.454 0.000 0.886 637 S HN 0.501 nan 8.310 nan 0.000 0.456 638 P HA 0.120 nan 4.420 nan 0.000 0.249 638 P C -0.066 176.898 177.300 -0.560 0.000 1.241 638 P CA 0.810 63.563 63.100 -0.579 0.000 0.781 638 P CB -0.251 31.021 31.700 -0.714 0.000 1.088 639 H N -4.170 114.771 119.070 -0.215 0.000 3.007 639 H HA 0.241 4.797 4.556 0.001 0.000 0.251 639 H C 0.714 176.038 175.328 -0.006 0.000 1.188 639 H CA -0.370 55.614 56.048 -0.105 0.000 1.017 639 H CB 0.004 29.711 29.762 -0.092 0.000 1.805 639 H HN -0.102 nan 8.280 nan 0.000 0.659 640 F N 0.789 120.778 119.950 0.065 0.000 2.202 640 F HA -0.202 4.326 4.527 0.001 0.000 0.301 640 F C 2.104 177.906 175.800 0.003 0.000 1.082 640 F CA 0.940 58.964 58.000 0.039 0.000 1.313 640 F CB -0.467 38.561 39.000 0.047 0.000 1.024 640 F HN 0.061 nan 8.300 nan 0.000 0.495 641 V N -0.001 119.996 119.914 0.138 0.000 2.237 641 V HA -0.273 3.848 4.120 0.001 0.000 0.245 641 V C 2.066 178.145 176.094 -0.025 0.000 1.046 641 V CA 2.115 64.389 62.300 -0.044 0.000 1.007 641 V CB -0.753 30.880 31.823 -0.315 0.000 0.638 641 V HN 0.188 nan 8.190 nan 0.000 0.445 642 E N 0.104 120.298 120.200 -0.009 0.000 2.265 642 E HA -0.152 4.199 4.350 0.001 0.000 0.196 642 E C 1.902 178.510 176.600 0.013 0.000 0.996 642 E CA 1.216 57.608 56.400 -0.013 0.000 0.832 642 E CB -0.279 29.405 29.700 -0.026 0.000 0.756 642 E HN 0.609 nan 8.360 nan 0.000 0.491 643 I N 0.120 120.729 120.570 0.065 0.000 2.296 643 I HA -0.186 3.984 4.170 0.001 0.000 0.242 643 I C 2.062 178.207 176.117 0.047 0.000 1.087 643 I CA 0.674 62.024 61.300 0.082 0.000 1.393 643 I CB -0.126 37.983 38.000 0.181 0.000 1.093 643 I HN -0.009 nan 8.210 nan 0.000 0.421 644 S N 1.219 116.949 115.700 0.050 0.000 2.374 644 S HA -0.132 4.339 4.470 0.001 0.000 0.227 644 S C 1.846 176.427 174.600 -0.032 0.000 1.037 644 S CA 1.331 59.529 58.200 -0.003 0.000 1.024 644 S CB -0.453 62.743 63.200 -0.005 0.000 0.861 644 S HN 0.347 nan 8.310 nan 0.000 0.456 645 L N 1.361 122.564 121.223 -0.034 0.000 2.622 645 L HA 0.092 4.433 4.340 0.001 0.000 0.233 645 L C 0.936 177.774 176.870 -0.054 0.000 1.156 645 L CA 0.106 54.915 54.840 -0.051 0.000 0.866 645 L CB -0.614 41.416 42.059 -0.050 0.000 0.980 645 L HN 0.273 nan 8.230 nan 0.000 0.448 646 N N 0.336 119.008 118.700 -0.046 0.000 2.443 646 N HA 0.173 4.914 4.740 0.001 0.000 0.295 646 N C -1.984 173.463 175.510 -0.104 0.000 1.076 646 N CA -1.644 51.375 53.050 -0.052 0.000 0.919 646 N CB 2.400 40.880 38.487 -0.011 0.000 1.176 646 N HN -0.294 nan 8.380 nan 0.000 0.487 647 P HA -0.175 nan 4.420 nan 0.000 0.214 647 P C 0.866 177.924 177.300 -0.403 0.000 1.169 647 P CA 1.773 64.672 63.100 -0.335 0.000 0.908 647 P CB 0.056 31.467 31.700 -0.482 0.000 0.791 648 H N -2.127 116.855 119.070 -0.146 0.000 2.384 648 H HA 0.121 4.678 4.556 0.001 0.000 0.300 648 H C 2.227 177.466 175.328 -0.149 0.000 1.057 648 H CA 1.339 57.275 56.048 -0.187 0.000 1.370 648 H CB -1.045 28.590 29.762 -0.212 0.000 1.417 648 H HN 0.149 nan 8.280 nan 0.000 0.527 649 G N 1.755 110.568 108.800 0.021 0.000 2.529 649 G HA2 -0.375 3.586 3.960 0.001 0.000 0.219 649 G HA3 -0.375 3.586 3.960 0.001 0.000 0.219 649 G C 2.123 177.013 174.900 -0.018 0.000 1.177 649 G CA 1.940 47.045 45.100 0.009 0.000 0.773 649 G HN 0.627 nan 8.290 nan 0.000 0.573 650 C N 0.203 119.472 119.300 -0.052 0.000 2.413 650 C HA 0.101 4.562 4.460 0.001 0.000 0.277 650 C C 2.708 177.653 174.990 -0.075 0.000 1.265 650 C CA 1.030 60.010 59.018 -0.064 0.000 1.752 650 C CB -1.087 26.603 27.740 -0.084 0.000 1.998 650 C HN 0.430 nan 8.230 nan 0.000 0.489 651 R N 1.284 121.722 120.500 -0.103 0.000 2.153 651 R HA 0.114 4.454 4.340 0.001 0.000 0.218 651 R C 2.571 178.818 176.300 -0.087 0.000 1.072 651 R CA 1.250 57.283 56.100 -0.113 0.000 0.990 651 R CB -0.432 29.768 30.300 -0.166 0.000 0.889 651 R HN 0.686 nan 8.270 nan 0.000 0.452 652 A N 1.473 124.251 122.820 -0.069 0.000 1.854 652 A HA -0.117 4.204 4.320 0.001 0.000 0.214 652 A C 2.045 179.628 177.584 -0.001 0.000 1.192 652 A CA 0.738 52.755 52.037 -0.033 0.000 0.611 652 A CB -0.453 18.539 19.000 -0.013 0.000 0.832 652 A HN 0.192 nan 8.150 nan 0.000 0.442 653 L N 0.044 121.271 121.223 0.006 0.000 2.187 653 L HA -0.193 4.148 4.340 0.001 0.000 0.213 653 L C 2.352 179.194 176.870 -0.047 0.000 1.100 653 L CA 2.006 56.844 54.840 -0.002 0.000 0.765 653 L CB -0.638 41.410 42.059 -0.018 0.000 0.904 653 L HN 0.504 nan 8.230 nan 0.000 0.437 654 Q N -0.913 118.860 119.800 -0.045 0.000 2.046 654 Q HA -0.249 4.092 4.340 0.001 0.000 0.200 654 Q C 2.217 178.201 176.000 -0.027 0.000 0.975 654 Q CA 1.611 57.389 55.803 -0.043 0.000 0.836 654 Q CB -0.082 28.633 28.738 -0.039 0.000 0.896 654 Q HN 0.283 nan 8.270 nan 0.000 0.428 655 K N 1.271 121.660 120.400 -0.018 0.000 2.103 655 K HA -0.148 4.173 4.320 0.001 0.000 0.207 655 K C 1.840 178.443 176.600 0.006 0.000 1.048 655 K CA 0.851 57.136 56.287 -0.003 0.000 0.930 655 K CB -0.522 31.979 32.500 0.002 0.000 0.716 655 K HN 0.187 nan 8.250 nan 0.000 0.444 656 L N 0.415 121.645 121.223 0.012 0.000 2.013 656 L HA -0.201 4.140 4.340 0.001 0.000 0.212 656 L C 1.947 178.827 176.870 0.016 0.000 1.073 656 L CA 1.678 56.536 54.840 0.030 0.000 0.753 656 L CB -0.232 41.862 42.059 0.059 0.000 0.890 656 L HN 0.233 nan 8.230 nan 0.000 0.432 657 I N -0.638 119.925 120.570 -0.011 0.000 2.394 657 I HA -0.235 3.936 4.170 0.001 0.000 0.251 657 I C 2.255 178.372 176.117 0.001 0.000 1.136 657 I CA 1.060 62.352 61.300 -0.013 0.000 1.425 657 I CB -0.698 37.280 38.000 -0.036 0.000 1.079 657 I HN 0.371 nan 8.210 nan 0.000 0.425 658 E N 0.577 120.777 120.200 -0.000 0.000 2.204 658 E HA -0.192 4.159 4.350 0.001 0.000 0.195 658 E C 2.091 178.698 176.600 0.010 0.000 0.990 658 E CA 1.326 57.729 56.400 0.006 0.000 0.821 658 E CB -0.064 29.640 29.700 0.005 0.000 0.750 658 E HN 0.570 nan 8.360 nan 0.000 0.477 659 C N 0.614 119.921 119.300 0.012 0.000 2.865 659 C HA 0.188 4.649 4.460 0.001 0.000 0.280 659 C C 1.339 176.336 174.990 0.012 0.000 1.255 659 C CA -0.794 58.232 59.018 0.012 0.000 1.705 659 C CB -0.665 27.083 27.740 0.014 0.000 2.080 659 C HN 0.345 nan 8.230 nan 0.000 0.591 660 I N 0.477 121.056 120.570 0.015 0.000 2.671 660 I HA 0.095 4.266 4.170 0.001 0.000 0.285 660 I C 0.444 176.567 176.117 0.010 0.000 1.148 660 I CA 0.967 62.277 61.300 0.016 0.000 1.386 660 I CB 0.133 38.146 38.000 0.022 0.000 1.406 660 I HN 0.133 nan 8.210 nan 0.000 0.540 661 K N 4.830 125.234 120.400 0.005 0.000 2.498 661 K HA 0.178 4.498 4.320 0.001 0.000 0.207 661 K C 0.176 176.775 176.600 -0.002 0.000 1.033 661 K CA -0.032 56.255 56.287 0.001 0.000 1.138 661 K CB 0.309 32.807 32.500 -0.002 0.000 0.860 661 K HN 0.902 nan 8.250 nan 0.000 0.490 662 T N -2.974 111.580 114.554 0.000 0.000 2.900 662 T HA 0.217 4.568 4.350 0.001 0.000 0.303 662 T C -0.451 174.248 174.700 -0.003 0.000 1.142 662 T CA -0.795 61.303 62.100 -0.003 0.000 1.007 662 T CB 1.816 70.682 68.868 -0.003 0.000 1.156 662 T HN -0.176 nan 8.240 nan 0.000 0.490 663 D N 0.688 121.083 120.400 -0.007 0.000 2.395 663 D HA 0.174 4.815 4.640 0.001 0.000 0.250 663 D C 1.043 177.338 176.300 -0.008 0.000 1.203 663 D CA 0.367 54.361 54.000 -0.010 0.000 0.872 663 D CB 0.280 41.071 40.800 -0.015 0.000 0.941 663 D HN 0.731 nan 8.370 nan 0.000 0.504 664 E N -0.300 119.898 120.200 -0.003 0.000 2.629 664 E HA -0.017 4.334 4.350 0.001 0.000 0.197 664 E C 1.283 177.887 176.600 0.007 0.000 0.955 664 E CA -0.081 56.318 56.400 -0.001 0.000 1.191 664 E CB 0.283 29.982 29.700 -0.002 0.000 1.175 664 E HN 0.068 nan 8.360 nan 0.000 0.501 665 E N 1.088 121.296 120.200 0.013 0.000 2.086 665 E HA -0.290 4.061 4.350 0.001 0.000 0.205 665 E C 2.007 178.625 176.600 0.030 0.000 1.027 665 E CA 1.517 57.934 56.400 0.028 0.000 0.830 665 E CB -0.189 29.527 29.700 0.026 0.000 0.751 665 E HN 0.334 nan 8.360 nan 0.000 0.456 666 A N 1.236 124.066 122.820 0.017 0.000 1.855 666 A HA -0.186 4.135 4.320 0.001 0.000 0.215 666 A C 2.094 179.677 177.584 -0.001 0.000 1.191 666 A CA 1.084 53.129 52.037 0.013 0.000 0.613 666 A CB -0.365 18.641 19.000 0.010 0.000 0.829 666 A HN 0.103 nan 8.150 nan 0.000 0.442 667 Q N -0.602 119.193 119.800 -0.008 0.000 2.561 667 Q HA 0.001 4.342 4.340 0.001 0.000 0.217 667 Q C 1.626 177.611 176.000 -0.026 0.000 0.980 667 Q CA 0.682 56.471 55.803 -0.023 0.000 0.927 667 Q CB -0.161 28.566 28.738 -0.019 0.000 0.980 667 Q HN 0.799 nan 8.270 nan 0.000 0.525 668 I N -1.701 118.870 120.570 0.001 0.000 2.947 668 I HA -0.146 4.024 4.170 0.001 0.000 0.263 668 I C 1.966 178.120 176.117 0.062 0.000 1.130 668 I CA 0.222 61.535 61.300 0.023 0.000 1.448 668 I CB 0.069 38.095 38.000 0.044 0.000 1.222 668 I HN -0.111 nan 8.210 nan 0.000 0.453 669 V N 1.455 121.421 119.914 0.087 0.000 2.282 669 V HA -0.289 3.831 4.120 0.001 0.000 0.249 669 V C 2.600 178.639 176.094 -0.093 0.000 1.057 669 V CA 2.274 64.617 62.300 0.071 0.000 1.032 669 V CB -0.821 30.988 31.823 -0.022 0.000 0.645 669 V HN 0.495 nan 8.190 nan 0.000 0.447 670 V N -0.025 119.767 119.914 -0.204 0.000 2.594 670 V HA -0.238 3.882 4.120 0.001 0.000 0.253 670 V C 1.830 177.618 176.094 -0.510 0.000 1.069 670 V CA 2.622 64.579 62.300 -0.571 0.000 1.082 670 V CB -0.850 30.659 31.823 -0.523 0.000 0.680 670 V HN 0.592 nan 8.190 nan 0.000 0.469 671 D N 0.487 120.748 120.400 -0.232 0.000 2.194 671 D HA -0.018 4.623 4.640 0.001 0.000 0.204 671 D C 2.339 178.572 176.300 -0.111 0.000 0.964 671 D CA 1.435 55.333 54.000 -0.170 0.000 0.846 671 D CB -0.145 40.597 40.800 -0.095 0.000 0.962 671 D HN 0.509 nan 8.370 nan 0.000 0.490 672 S N 0.037 115.736 115.700 -0.002 0.000 2.371 672 S HA 0.035 4.506 4.470 0.001 0.000 0.224 672 S C 1.906 176.626 174.600 0.199 0.000 1.029 672 S CA 0.529 58.830 58.200 0.169 0.000 0.978 672 S CB -0.078 63.399 63.200 0.462 0.000 0.833 672 S HN 0.212 nan 8.310 nan 0.000 0.466 673 L N 0.999 122.257 121.223 0.059 0.000 2.341 673 L HA 0.110 4.450 4.340 0.001 0.000 0.214 673 L C 2.526 179.415 176.870 0.031 0.000 1.115 673 L CA 0.502 55.395 54.840 0.089 0.000 0.820 673 L CB -0.347 41.737 42.059 0.040 0.000 0.944 673 L HN 0.239 nan 8.230 nan 0.000 0.452 674 R N 1.337 121.710 120.500 -0.212 0.000 2.083 674 R HA -0.148 4.193 4.340 0.001 0.000 0.237 674 R C -0.632 175.603 176.300 -0.109 0.000 1.137 674 R CA 1.682 57.710 56.100 -0.120 0.000 0.951 674 R CB -1.132 29.025 30.300 -0.239 0.000 0.851 674 R HN 0.190 nan 8.270 nan 0.000 0.434 675 P HA -0.087 nan 4.420 nan 0.000 0.228 675 P C -0.458 176.547 177.300 -0.491 0.000 1.151 675 P CA 1.161 63.932 63.100 -0.548 0.000 0.770 675 P CB 0.102 31.249 31.700 -0.922 0.000 0.786 676 Y N -2.466 117.869 120.300 0.059 0.000 2.698 676 Y HA 0.248 4.799 4.550 0.001 0.000 0.261 676 Y C 1.724 177.649 175.900 0.042 0.000 1.104 676 Y CA -0.251 57.874 58.100 0.043 0.000 1.145 676 Y CB -1.001 37.483 38.460 0.041 0.000 1.191 676 Y HN -0.203 nan 8.280 nan 0.000 0.564 677 T N -1.096 113.548 114.554 0.151 0.000 2.701 677 T HA -0.142 4.209 4.350 0.001 0.000 0.263 677 T C 2.157 176.864 174.700 0.012 0.000 1.040 677 T CA 1.583 63.747 62.100 0.107 0.000 1.147 677 T CB -0.408 68.518 68.868 0.096 0.000 0.865 677 T HN 0.164 nan 8.240 nan 0.000 0.426 678 V N 1.776 121.687 119.914 -0.005 0.000 2.219 678 V HA -0.312 3.809 4.120 0.001 0.000 0.248 678 V C 2.740 178.795 176.094 -0.065 0.000 1.053 678 V CA 2.363 64.629 62.300 -0.057 0.000 1.009 678 V CB -0.888 30.913 31.823 -0.038 0.000 0.636 678 V HN 0.532 nan 8.190 nan 0.000 0.445 679 Q N -0.613 119.185 119.800 -0.003 0.000 2.103 679 Q HA -0.308 4.033 4.340 0.001 0.000 0.213 679 Q C 2.102 178.079 176.000 -0.037 0.000 1.008 679 Q CA 2.645 58.449 55.803 0.000 0.000 0.879 679 Q CB -0.330 28.452 28.738 0.074 0.000 0.946 679 Q HN 0.635 nan 8.270 nan 0.000 0.413 680 L N -0.118 121.098 121.223 -0.011 0.000 2.291 680 L HA -0.067 4.274 4.340 0.001 0.000 0.214 680 L C 2.319 179.127 176.870 -0.103 0.000 1.120 680 L CA 0.723 55.541 54.840 -0.037 0.000 0.799 680 L CB 0.020 42.091 42.059 0.019 0.000 0.925 680 L HN 0.160 nan 8.230 nan 0.000 0.446 681 S N -0.612 115.003 115.700 -0.141 0.000 2.446 681 S HA -0.045 4.426 4.470 0.001 0.000 0.225 681 S C 1.782 176.223 174.600 -0.265 0.000 1.016 681 S CA 0.554 58.632 58.200 -0.203 0.000 0.943 681 S CB 0.082 63.152 63.200 -0.216 0.000 0.786 681 S HN 0.368 nan 8.310 nan 0.000 0.508 682 K N 1.297 121.499 120.400 -0.330 0.000 2.211 682 K HA -0.006 4.315 4.320 0.001 0.000 0.203 682 K C 0.418 176.982 176.600 -0.060 0.000 1.050 682 K CA 0.589 56.623 56.287 -0.422 0.000 0.945 682 K CB -0.144 32.074 32.500 -0.471 0.000 0.732 682 K HN 0.296 nan 8.250 nan 0.000 0.451 683 D N 0.966 121.286 120.400 -0.134 0.000 2.390 683 D HA -0.026 4.615 4.640 0.001 0.000 0.249 683 D C 1.045 177.118 176.300 -0.378 0.000 1.144 683 D CA -0.312 53.602 54.000 -0.145 0.000 0.880 683 D CB 0.928 41.663 40.800 -0.108 0.000 1.182 683 D HN -0.090 nan 8.370 nan 0.000 0.451 684 L N 4.297 125.271 121.223 -0.416 0.000 2.103 684 L HA -0.228 4.113 4.340 0.001 0.000 0.215 684 L C 0.925 177.611 176.870 -0.308 0.000 1.080 684 L CA 1.877 56.352 54.840 -0.608 0.000 0.764 684 L CB -0.508 41.469 42.059 -0.136 0.000 0.890 684 L HN 0.518 nan 8.230 nan 0.000 0.435 685 N N -0.560 118.035 118.700 -0.174 0.000 2.368 685 N HA 0.093 4.833 4.740 0.001 0.000 0.178 685 N C 1.734 177.212 175.510 -0.054 0.000 1.076 685 N CA 0.889 53.885 53.050 -0.092 0.000 0.889 685 N CB -0.051 38.371 38.487 -0.110 0.000 1.040 685 N HN 0.543 nan 8.380 nan 0.000 0.463 686 G N 2.346 111.086 108.800 -0.099 0.000 2.408 686 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 686 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 686 G C 1.475 176.316 174.900 -0.099 0.000 1.150 686 G CA 1.010 46.059 45.100 -0.086 0.000 0.776 686 G HN 0.493 nan 8.290 nan 0.000 0.542 687 N N 0.198 118.800 118.700 -0.163 0.000 2.104 687 N HA -0.185 4.555 4.740 0.001 0.000 0.190 687 N C 1.787 177.165 175.510 -0.220 0.000 1.024 687 N CA 1.641 54.553 53.050 -0.231 0.000 0.853 687 N CB -0.899 37.392 38.487 -0.328 0.000 1.008 687 N HN 0.405 nan 8.380 nan 0.000 0.424 688 H N -0.896 118.085 119.070 -0.148 0.000 2.518 688 H HA 0.014 4.571 4.556 0.001 0.000 0.292 688 H C 1.460 176.721 175.328 -0.111 0.000 1.068 688 H CA 1.074 57.048 56.048 -0.122 0.000 1.275 688 H CB 0.268 29.961 29.762 -0.116 0.000 1.375 688 H HN 0.201 nan 8.280 nan 0.000 0.563 689 V N 0.644 120.549 119.914 -0.016 0.000 2.492 689 V HA -0.129 3.992 4.120 0.001 0.000 0.241 689 V C 2.438 178.493 176.094 -0.066 0.000 1.041 689 V CA 0.435 62.705 62.300 -0.051 0.000 1.057 689 V CB 0.056 31.837 31.823 -0.069 0.000 0.711 689 V HN 0.230 nan 8.190 nan 0.000 0.468 690 I N 0.222 120.746 120.570 -0.076 0.000 2.208 690 I HA -0.287 3.884 4.170 0.001 0.000 0.245 690 I C 2.541 178.574 176.117 -0.139 0.000 1.097 690 I CA 1.690 62.938 61.300 -0.086 0.000 1.363 690 I CB -1.240 36.692 38.000 -0.114 0.000 1.051 690 I HN 0.457 nan 8.210 nan 0.000 0.413 691 Q N 0.368 120.070 119.800 -0.164 0.000 2.135 691 Q HA -0.269 4.071 4.340 0.001 0.000 0.204 691 Q C 2.205 178.111 176.000 -0.157 0.000 0.981 691 Q CA 1.824 57.516 55.803 -0.185 0.000 0.856 691 Q CB -0.137 28.483 28.738 -0.196 0.000 0.902 691 Q HN 0.302 nan 8.270 nan 0.000 0.425 692 K N 0.364 120.703 120.400 -0.102 0.000 2.167 692 K HA -0.058 4.263 4.320 0.001 0.000 0.203 692 K C 1.848 178.417 176.600 -0.051 0.000 1.052 692 K CA 0.981 57.221 56.287 -0.079 0.000 0.956 692 K CB -0.282 32.189 32.500 -0.047 0.000 0.735 692 K HN 0.165 nan 8.250 nan 0.000 0.451 693 C N 0.641 119.929 119.300 -0.020 0.000 2.411 693 C HA -0.069 4.392 4.460 0.001 0.000 0.279 693 C C 2.356 177.422 174.990 0.128 0.000 1.288 693 C CA 0.616 59.680 59.018 0.078 0.000 1.764 693 C CB -1.047 26.783 27.740 0.151 0.000 1.974 693 C HN 0.458 nan 8.230 nan 0.000 0.498 694 L N 0.003 121.180 121.223 -0.077 0.000 2.023 694 L HA -0.167 4.173 4.340 0.001 0.000 0.205 694 L C 2.790 179.554 176.870 -0.176 0.000 1.073 694 L CA 1.498 56.183 54.840 -0.257 0.000 0.745 694 L CB -0.791 41.008 42.059 -0.433 0.000 0.900 694 L HN 0.354 nan 8.230 nan 0.000 0.435 695 Q N -0.439 119.137 119.800 -0.374 0.000 2.030 695 Q HA -0.188 4.153 4.340 0.001 0.000 0.204 695 Q C 2.331 178.269 176.000 -0.104 0.000 0.986 695 Q CA 1.429 56.937 55.803 -0.491 0.000 0.843 695 Q CB -0.029 28.509 28.738 -0.332 0.000 0.904 695 Q HN 0.307 nan 8.270 nan 0.000 0.420 696 R N -0.209 120.286 120.500 -0.009 0.000 2.146 696 R HA 0.201 4.542 4.340 0.001 0.000 0.206 696 R C 0.935 177.278 176.300 0.072 0.000 1.049 696 R CA 0.263 56.385 56.100 0.036 0.000 1.029 696 R CB -0.339 29.972 30.300 0.019 0.000 0.949 696 R HN 0.211 nan 8.270 nan 0.000 0.471 697 L N 2.050 123.347 121.223 0.123 0.000 2.473 697 L HA 0.106 4.447 4.340 0.001 0.000 0.268 697 L C 0.559 177.416 176.870 -0.022 0.000 1.215 697 L CA -0.001 54.893 54.840 0.091 0.000 0.823 697 L CB 0.199 42.362 42.059 0.173 0.000 1.099 697 L HN -0.088 nan 8.230 nan 0.000 0.483 698 K N 2.118 122.431 120.400 -0.144 0.000 2.295 698 K HA 0.124 4.444 4.320 0.001 0.000 0.270 698 K C -1.630 174.525 176.600 -0.743 0.000 1.011 698 K CA -1.465 54.648 56.287 -0.291 0.000 0.953 698 K CB 0.549 32.943 32.500 -0.176 0.000 0.956 698 K HN 0.273 nan 8.250 nan 0.000 0.477 699 P HA -0.209 nan 4.420 nan 0.000 0.217 699 P C 0.219 177.119 177.300 -0.667 0.000 1.148 699 P CA 1.417 63.749 63.100 -1.279 0.000 0.828 699 P CB 0.250 31.670 31.700 -0.466 0.000 0.783 700 E N -1.271 118.708 120.200 -0.369 0.000 2.152 700 E HA -0.125 4.226 4.350 0.001 0.000 0.192 700 E C 1.713 178.245 176.600 -0.113 0.000 0.983 700 E CA 0.853 57.146 56.400 -0.178 0.000 0.818 700 E CB -0.872 28.756 29.700 -0.119 0.000 0.758 700 E HN 0.287 nan 8.360 nan 0.000 0.467 701 N N 0.912 119.514 118.700 -0.164 0.000 2.081 701 N HA -0.095 4.646 4.740 0.001 0.000 0.191 701 N C 1.711 177.346 175.510 0.208 0.000 1.053 701 N CA 1.312 54.359 53.050 -0.004 0.000 0.846 701 N CB -0.679 37.796 38.487 -0.021 0.000 1.032 701 N HN 0.405 nan 8.380 nan 0.000 0.431 702 F N 1.517 121.589 119.950 0.203 0.000 2.664 702 F HA -0.034 4.494 4.527 0.001 0.000 0.297 702 F C 2.171 177.999 175.800 0.048 0.000 1.164 702 F CA 0.150 58.250 58.000 0.167 0.000 1.472 702 F CB -0.352 38.689 39.000 0.069 0.000 1.108 702 F HN -0.034 nan 8.300 nan 0.000 0.596 703 Q N 2.398 122.428 119.800 0.383 0.000 2.224 703 Q HA -0.297 4.044 4.340 0.001 0.000 0.213 703 Q C 1.889 178.029 176.000 0.233 0.000 0.998 703 Q CA 2.974 58.941 55.803 0.273 0.000 0.895 703 Q CB -0.884 27.940 28.738 0.143 0.000 0.926 703 Q HN 0.739 nan 8.270 nan 0.000 0.417 704 F N -1.272 118.784 119.950 0.177 0.000 2.126 704 F HA -0.132 4.396 4.527 0.001 0.000 0.299 704 F C 1.752 177.615 175.800 0.106 0.000 1.096 704 F CA 1.201 59.267 58.000 0.111 0.000 1.255 704 F CB -0.765 38.275 39.000 0.067 0.000 0.997 704 F HN 0.097 nan 8.300 nan 0.000 0.479 705 I N -0.416 119.497 120.570 -1.094 0.000 2.127 705 I HA -0.293 3.878 4.170 0.001 0.000 0.241 705 I C 2.407 178.335 176.117 -0.314 0.000 1.075 705 I CA 1.712 62.558 61.300 -0.757 0.000 1.334 705 I CB -0.696 36.809 38.000 -0.825 0.000 1.040 705 I HN 0.096 nan 8.210 nan 0.000 0.405 706 F N 1.352 121.155 119.950 -0.245 0.000 2.161 706 F HA -0.267 4.261 4.527 0.001 0.000 0.300 706 F C 2.295 178.046 175.800 -0.081 0.000 1.089 706 F CA 1.667 59.590 58.000 -0.129 0.000 1.282 706 F CB -0.436 38.536 39.000 -0.046 0.000 1.010 706 F HN 0.189 nan 8.300 nan 0.000 0.485 707 D N -0.295 120.173 120.400 0.114 0.000 2.162 707 D HA -0.065 4.575 4.640 0.001 0.000 0.203 707 D C 2.347 178.661 176.300 0.024 0.000 0.967 707 D CA 1.189 55.235 54.000 0.076 0.000 0.840 707 D CB -0.676 40.181 40.800 0.095 0.000 0.972 707 D HN 0.266 nan 8.370 nan 0.000 0.482 708 A N 1.402 124.218 122.820 -0.006 0.000 1.858 708 A HA -0.130 4.190 4.320 0.001 0.000 0.216 708 A C 2.363 179.910 177.584 -0.062 0.000 1.190 708 A CA 0.882 52.906 52.037 -0.022 0.000 0.617 708 A CB -0.666 18.317 19.000 -0.027 0.000 0.827 708 A HN 0.119 nan 8.150 nan 0.000 0.443 709 I N -0.693 119.805 120.570 -0.121 0.000 2.133 709 I HA -0.210 3.960 4.170 0.001 0.000 0.238 709 I C 2.684 178.743 176.117 -0.096 0.000 1.074 709 I CA 1.498 62.711 61.300 -0.146 0.000 1.342 709 I CB -0.756 37.093 38.000 -0.252 0.000 1.053 709 I HN 0.253 nan 8.210 nan 0.000 0.404 710 S N 0.738 116.397 115.700 -0.069 0.000 2.409 710 S HA -0.274 4.197 4.470 0.001 0.000 0.237 710 S C 1.452 176.041 174.600 -0.020 0.000 1.060 710 S CA 2.061 60.246 58.200 -0.025 0.000 1.052 710 S CB -0.424 62.790 63.200 0.023 0.000 0.871 710 S HN 0.443 nan 8.310 nan 0.000 0.465 711 D N 0.796 121.185 120.400 -0.019 0.000 2.103 711 D HA 0.026 4.667 4.640 0.001 0.000 0.199 711 D C 0.978 177.267 176.300 -0.018 0.000 0.978 711 D CA 0.891 54.885 54.000 -0.011 0.000 0.829 711 D CB -0.249 40.548 40.800 -0.004 0.000 0.981 711 D HN 0.298 nan 8.370 nan 0.000 0.464 712 S N 0.238 115.919 115.700 -0.031 0.000 2.979 712 S HA 0.128 4.598 4.470 0.001 0.000 0.210 712 S C 1.203 175.776 174.600 -0.046 0.000 1.364 712 S CA -0.532 57.648 58.200 -0.033 0.000 1.208 712 S CB 0.056 63.232 63.200 -0.040 0.000 1.167 712 S HN 0.255 nan 8.310 nan 0.000 0.519 713 C N 0.914 120.190 119.300 -0.039 0.000 2.436 713 C HA -0.075 4.386 4.460 0.001 0.000 0.277 713 C C 2.403 177.369 174.990 -0.040 0.000 1.241 713 C CA 0.714 59.703 59.018 -0.048 0.000 1.721 713 C CB -0.790 26.928 27.740 -0.036 0.000 2.043 713 C HN 0.732 nan 8.230 nan 0.000 0.472 714 I N 1.903 122.459 120.570 -0.023 0.000 2.286 714 I HA -0.131 4.039 4.170 0.001 0.000 0.248 714 I C 1.805 177.921 176.117 -0.001 0.000 1.115 714 I CA 2.087 63.381 61.300 -0.011 0.000 1.392 714 I CB -0.528 37.470 38.000 -0.003 0.000 1.065 714 I HN 0.489 nan 8.210 nan 0.000 0.418 715 D N -0.640 119.759 120.400 -0.002 0.000 2.289 715 D HA -0.054 4.587 4.640 0.001 0.000 0.207 715 D C 2.156 178.463 176.300 0.013 0.000 0.966 715 D CA 0.879 54.892 54.000 0.021 0.000 0.868 715 D CB -0.527 40.291 40.800 0.030 0.000 0.943 715 D HN 0.375 nan 8.370 nan 0.000 0.514 716 I N 0.887 121.427 120.570 -0.050 0.000 2.500 716 I HA -0.052 4.118 4.170 0.001 0.000 0.252 716 I C 2.374 178.450 176.117 -0.069 0.000 1.142 716 I CA 0.741 61.977 61.300 -0.107 0.000 1.451 716 I CB -0.171 37.739 38.000 -0.150 0.000 1.093 716 I HN -0.011 nan 8.210 nan 0.000 0.430 717 A N 0.657 123.450 122.820 -0.045 0.000 1.930 717 A HA -0.139 4.182 4.320 0.001 0.000 0.217 717 A C 1.979 179.580 177.584 0.028 0.000 1.175 717 A CA 1.919 53.941 52.037 -0.024 0.000 0.627 717 A CB -0.873 18.112 19.000 -0.025 0.000 0.815 717 A HN 0.470 nan 8.150 nan 0.000 0.443 718 T N -2.969 111.617 114.554 0.052 0.000 3.240 718 T HA 0.287 4.638 4.350 0.001 0.000 0.248 718 T C -0.133 174.643 174.700 0.128 0.000 0.929 718 T CA -0.355 61.809 62.100 0.106 0.000 0.939 718 T CB -0.513 68.396 68.868 0.068 0.000 1.114 718 T HN 0.404 nan 8.240 nan 0.000 0.558 719 H N 0.838 119.822 119.070 -0.144 0.000 2.840 719 H HA 0.391 4.948 4.556 0.001 0.000 0.340 719 H C 1.073 175.849 175.328 -0.920 0.000 1.004 719 H CA -0.791 55.035 56.048 -0.370 0.000 1.288 719 H CB 1.954 31.584 29.762 -0.220 0.000 1.607 719 H HN 0.227 nan 8.280 nan 0.000 0.522 720 R N 2.524 121.996 120.500 -1.713 0.000 2.208 720 R HA -0.250 4.091 4.340 0.001 0.000 0.262 720 R C 0.450 176.206 176.300 -0.905 0.000 1.166 720 R CA 2.270 57.194 56.100 -1.959 0.000 0.987 720 R CB 0.015 29.538 30.300 -1.295 0.000 0.887 720 R HN 0.615 nan 8.270 nan 0.000 0.459 721 H N -2.622 116.350 119.070 -0.163 0.000 2.338 721 H HA 0.217 4.773 4.556 0.001 0.000 0.291 721 H C 1.894 177.102 175.328 -0.199 0.000 0.989 721 H CA 0.788 56.755 56.048 -0.134 0.000 1.281 721 H CB -0.757 28.979 29.762 -0.042 0.000 1.484 721 H HN 0.377 nan 8.280 nan 0.000 0.576 722 G N 1.151 109.888 108.800 -0.105 0.000 2.562 722 G HA2 -0.332 3.629 3.960 0.001 0.000 0.223 722 G HA3 -0.332 3.629 3.960 0.001 0.000 0.223 722 G C 1.987 176.779 174.900 -0.180 0.000 1.102 722 G CA 1.632 46.583 45.100 -0.248 0.000 0.742 722 G HN 0.592 nan 8.290 nan 0.000 0.587 723 C N 0.046 119.255 119.300 -0.152 0.000 2.453 723 C HA 0.178 4.638 4.460 0.001 0.000 0.277 723 C C 2.676 177.558 174.990 -0.179 0.000 1.262 723 C CA 0.823 59.757 59.018 -0.140 0.000 1.718 723 C CB -0.929 26.755 27.740 -0.093 0.000 2.031 723 C HN 0.397 nan 8.230 nan 0.000 0.480 724 R N 1.112 121.489 120.500 -0.204 0.000 2.117 724 R HA -0.101 4.240 4.340 0.001 0.000 0.243 724 R C 2.310 178.466 176.300 -0.240 0.000 1.143 724 R CA 1.661 57.621 56.100 -0.232 0.000 0.968 724 R CB -0.960 29.203 30.300 -0.228 0.000 0.863 724 R HN 0.594 nan 8.270 nan 0.000 0.444 725 V N 1.797 121.568 119.914 -0.240 0.000 2.220 725 V HA -0.299 3.822 4.120 0.001 0.000 0.250 725 V C 2.474 178.408 176.094 -0.267 0.000 1.056 725 V CA 1.998 64.142 62.300 -0.260 0.000 1.016 725 V CB -0.559 31.104 31.823 -0.266 0.000 0.639 725 V HN 0.198 nan 8.190 nan 0.000 0.446 726 L N -0.576 120.498 121.223 -0.248 0.000 2.103 726 L HA -0.325 4.016 4.340 0.001 0.000 0.215 726 L C 2.610 179.379 176.870 -0.168 0.000 1.080 726 L CA 2.141 56.843 54.840 -0.229 0.000 0.764 726 L CB -0.640 41.320 42.059 -0.165 0.000 0.890 726 L HN 0.425 nan 8.230 nan 0.000 0.435 727 Q N -1.513 118.176 119.800 -0.185 0.000 2.046 727 Q HA -0.229 4.112 4.340 0.001 0.000 0.200 727 Q C 2.361 178.324 176.000 -0.063 0.000 0.975 727 Q CA 1.359 57.043 55.803 -0.198 0.000 0.836 727 Q CB -0.169 28.224 28.738 -0.576 0.000 0.896 727 Q HN 0.246 nan 8.270 nan 0.000 0.428 728 R N 0.379 120.807 120.500 -0.119 0.000 2.152 728 R HA -0.095 4.246 4.340 0.001 0.000 0.232 728 R C 1.977 178.265 176.300 -0.020 0.000 1.117 728 R CA 1.298 57.380 56.100 -0.029 0.000 0.981 728 R CB -0.577 29.657 30.300 -0.110 0.000 0.870 728 R HN 0.315 nan 8.270 nan 0.000 0.451 729 C N -0.274 118.928 119.300 -0.164 0.000 2.429 729 C HA -0.019 4.441 4.460 0.001 0.000 0.277 729 C C 2.349 177.396 174.990 0.096 0.000 1.262 729 C CA 0.500 59.402 59.018 -0.193 0.000 1.733 729 C CB -1.022 26.338 27.740 -0.633 0.000 2.010 729 C HN 0.463 nan 8.230 nan 0.000 0.483 730 L N 0.743 122.020 121.223 0.090 0.000 2.275 730 L HA -0.104 4.237 4.340 0.001 0.000 0.215 730 L C 2.020 178.960 176.870 0.116 0.000 1.119 730 L CA 1.142 56.067 54.840 0.142 0.000 0.790 730 L CB -0.678 41.480 42.059 0.164 0.000 0.919 730 L HN 0.352 nan 8.230 nan 0.000 0.443 731 D N -1.087 119.391 120.400 0.129 0.000 2.277 731 D HA -0.090 4.551 4.640 0.001 0.000 0.208 731 D C 1.648 177.782 176.300 -0.277 0.000 0.962 731 D CA 1.176 55.164 54.000 -0.020 0.000 0.865 731 D CB 0.211 41.053 40.800 0.070 0.000 0.939 731 D HN 0.474 nan 8.370 nan 0.000 0.510 732 H N -1.659 117.459 119.070 0.081 0.000 3.680 732 H HA 0.251 4.808 4.556 0.001 0.000 0.260 732 H C 1.214 176.675 175.328 0.223 0.000 1.183 732 H CA 0.016 56.137 56.048 0.121 0.000 1.159 732 H CB 1.076 30.888 29.762 0.084 0.000 1.567 732 H HN -0.035 nan 8.280 nan 0.000 0.648 733 G N 0.718 109.699 108.800 0.301 0.000 2.525 733 G HA2 0.187 4.148 3.960 0.001 0.000 0.276 733 G HA3 0.187 4.148 3.960 0.001 0.000 0.276 733 G C -0.066 174.902 174.900 0.114 0.000 1.388 733 G CA -0.008 45.245 45.100 0.255 0.000 1.050 733 G HN 0.050 nan 8.290 nan 0.000 0.520 734 T N -0.863 113.662 114.554 -0.049 0.000 2.929 734 T HA 0.374 4.725 4.350 0.001 0.000 0.284 734 T C 1.675 176.362 174.700 -0.022 0.000 1.014 734 T CA -0.178 61.898 62.100 -0.040 0.000 1.051 734 T CB 1.470 70.279 68.868 -0.098 0.000 1.028 734 T HN 0.371 nan 8.240 nan 0.000 0.485 735 T N 1.597 116.151 114.554 -0.000 0.000 2.822 735 T HA -0.141 4.210 4.350 0.001 0.000 0.270 735 T C 1.774 176.486 174.700 0.021 0.000 1.064 735 T CA 1.386 63.498 62.100 0.020 0.000 1.131 735 T CB -0.030 68.846 68.868 0.012 0.000 0.858 735 T HN 0.641 nan 8.240 nan 0.000 0.483 736 E N 0.502 120.695 120.200 -0.013 0.000 2.051 736 E HA -0.099 4.251 4.350 0.001 0.000 0.189 736 E C 2.289 178.870 176.600 -0.031 0.000 0.979 736 E CA 0.631 57.022 56.400 -0.014 0.000 0.803 736 E CB 0.046 29.726 29.700 -0.033 0.000 0.761 736 E HN 0.548 nan 8.360 nan 0.000 0.451 737 Q N -0.015 119.710 119.800 -0.125 0.000 1.993 737 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 737 Q C 2.493 178.488 176.000 -0.008 0.000 0.984 737 Q CA 1.748 57.393 55.803 -0.264 0.000 0.837 737 Q CB -0.240 27.994 28.738 -0.840 0.000 0.902 737 Q HN 0.400 nan 8.270 nan 0.000 0.423 738 C N 0.978 120.315 119.300 0.062 0.000 2.401 738 C HA -0.150 4.311 4.460 0.001 0.000 0.286 738 C C 1.926 176.988 174.990 0.121 0.000 1.332 738 C CA 0.748 59.875 59.018 0.182 0.000 1.795 738 C CB -0.902 26.921 27.740 0.137 0.000 1.922 738 C HN 0.488 nan 8.230 nan 0.000 0.520 739 D N 0.690 121.165 120.400 0.125 0.000 2.162 739 D HA -0.036 4.605 4.640 0.001 0.000 0.205 739 D C 1.883 178.256 176.300 0.122 0.000 0.964 739 D CA 0.931 55.042 54.000 0.184 0.000 0.847 739 D CB -0.394 40.523 40.800 0.195 0.000 0.988 739 D HN 0.395 nan 8.370 nan 0.000 0.480 740 N N 0.305 119.062 118.700 0.095 0.000 2.309 740 N HA -0.086 4.655 4.740 0.001 0.000 0.182 740 N C 1.561 177.103 175.510 0.053 0.000 1.018 740 N CA 0.247 53.343 53.050 0.077 0.000 0.876 740 N CB -0.177 38.353 38.487 0.071 0.000 0.972 740 N HN 0.153 nan 8.380 nan 0.000 0.434 741 L N 0.413 121.675 121.223 0.064 0.000 2.023 741 L HA 0.006 4.347 4.340 0.001 0.000 0.205 741 L C 1.792 178.610 176.870 -0.087 0.000 1.073 741 L CA 1.477 56.331 54.840 0.023 0.000 0.745 741 L CB -0.957 41.151 42.059 0.082 0.000 0.900 741 L HN 0.121 nan 8.230 nan 0.000 0.435 742 C N 0.397 119.575 119.300 -0.204 0.000 2.410 742 C HA -0.121 4.340 4.460 0.001 0.000 0.281 742 C C 2.195 176.938 174.990 -0.412 0.000 1.318 742 C CA 0.812 59.529 59.018 -0.502 0.000 1.776 742 C CB -1.199 25.840 27.740 -1.169 0.000 1.942 742 C HN 0.588 nan 8.230 nan 0.000 0.508 743 D N 0.562 120.867 120.400 -0.159 0.000 2.269 743 D HA -0.061 4.579 4.640 0.001 0.000 0.208 743 D C 2.084 178.380 176.300 -0.007 0.000 0.963 743 D CA 0.961 54.967 54.000 0.009 0.000 0.864 743 D CB -0.207 40.649 40.800 0.093 0.000 0.936 743 D HN 0.521 nan 8.370 nan 0.000 0.505 744 K N 0.044 120.425 120.400 -0.031 0.000 2.098 744 K HA 0.117 4.438 4.320 0.001 0.000 0.203 744 K C 2.196 178.775 176.600 -0.035 0.000 1.051 744 K CA 0.283 56.557 56.287 -0.021 0.000 0.957 744 K CB 0.091 32.580 32.500 -0.019 0.000 0.738 744 K HN 0.043 nan 8.250 nan 0.000 0.447 745 L N 0.560 121.742 121.223 -0.068 0.000 2.093 745 L HA -0.134 4.207 4.340 0.001 0.000 0.208 745 L C 2.161 179.005 176.870 -0.044 0.000 1.085 745 L CA 0.642 55.444 54.840 -0.064 0.000 0.755 745 L CB -0.208 41.794 42.059 -0.094 0.000 0.904 745 L HN 0.159 nan 8.230 nan 0.000 0.435 746 L N -0.228 120.966 121.223 -0.049 0.000 2.465 746 L HA -0.004 4.336 4.340 0.001 0.000 0.224 746 L C 2.225 179.112 176.870 0.027 0.000 1.145 746 L CA 0.862 55.705 54.840 0.005 0.000 0.834 746 L CB -0.261 41.830 42.059 0.054 0.000 0.944 746 L HN 0.113 nan 8.230 nan 0.000 0.451 747 A N -1.116 121.714 122.820 0.016 0.000 2.278 747 A HA 0.263 4.584 4.320 0.001 0.000 0.212 747 A C 1.146 178.739 177.584 0.014 0.000 1.213 747 A CA 0.403 52.453 52.037 0.022 0.000 0.840 747 A CB -0.371 18.641 19.000 0.021 0.000 0.866 747 A HN 0.431 nan 8.150 nan 0.000 0.489 748 L N -1.860 119.367 121.223 0.006 0.000 3.510 748 L HA 0.207 4.548 4.340 0.001 0.000 0.324 748 L C 1.240 178.108 176.870 -0.003 0.000 1.307 748 L CA -0.125 54.715 54.840 0.000 0.000 1.011 748 L CB 0.637 42.693 42.059 -0.005 0.000 1.422 748 L HN 0.050 nan 8.230 nan 0.000 0.617 749 V N -0.121 119.795 119.914 0.003 0.000 2.970 749 V HA -0.144 3.976 4.120 0.001 0.000 0.260 749 V C 1.856 177.942 176.094 -0.013 0.000 1.100 749 V CA 1.784 64.085 62.300 0.000 0.000 1.122 749 V CB 0.057 31.890 31.823 0.017 0.000 0.721 749 V HN 0.432 nan 8.190 nan 0.000 0.483 750 D N 0.703 121.096 120.400 -0.012 0.000 2.137 750 D HA -0.222 4.418 4.640 0.001 0.000 0.193 750 D C 2.127 178.400 176.300 -0.045 0.000 0.993 750 D CA 1.950 55.934 54.000 -0.028 0.000 0.846 750 D CB -0.256 40.533 40.800 -0.017 0.000 0.990 750 D HN 0.441 nan 8.370 nan 0.000 0.448 751 K N 0.174 120.556 120.400 -0.031 0.000 2.152 751 K HA -0.087 4.234 4.320 0.001 0.000 0.206 751 K C 2.341 178.917 176.600 -0.041 0.000 1.048 751 K CA 0.607 56.874 56.287 -0.033 0.000 0.933 751 K CB -0.142 32.348 32.500 -0.016 0.000 0.721 751 K HN 0.150 nan 8.250 nan 0.000 0.447 752 L N 0.317 121.521 121.223 -0.032 0.000 2.179 752 L HA -0.113 4.228 4.340 0.001 0.000 0.208 752 L C 2.204 179.049 176.870 -0.041 0.000 1.096 752 L CA 1.024 55.847 54.840 -0.028 0.000 0.779 752 L CB -0.474 41.577 42.059 -0.013 0.000 0.922 752 L HN 0.191 nan 8.230 nan 0.000 0.443 753 T N 0.204 114.728 114.554 -0.050 0.000 2.857 753 T HA -0.076 4.275 4.350 0.001 0.000 0.266 753 T C 1.948 176.599 174.700 -0.082 0.000 1.048 753 T CA 1.021 63.086 62.100 -0.059 0.000 1.139 753 T CB -0.150 68.685 68.868 -0.056 0.000 0.874 753 T HN 0.182 nan 8.240 nan 0.000 0.455 754 L N 0.689 121.826 121.223 -0.144 0.000 2.109 754 L HA 0.072 4.412 4.340 0.001 0.000 0.207 754 L C 1.234 178.111 176.870 0.012 0.000 1.086 754 L CA 0.465 55.193 54.840 -0.187 0.000 0.760 754 L CB -0.684 41.203 42.059 -0.286 0.000 0.910 754 L HN 0.256 nan 8.230 nan 0.000 0.437 755 D N 0.154 120.486 120.400 -0.114 0.000 2.478 755 D HA -0.043 4.598 4.640 0.001 0.000 0.234 755 D C -1.739 174.173 176.300 -0.648 0.000 1.154 755 D CA -0.959 52.887 54.000 -0.257 0.000 0.874 755 D CB 1.032 41.758 40.800 -0.124 0.000 1.198 755 D HN -0.103 nan 8.370 nan 0.000 0.455 756 P HA 0.057 nan 4.420 nan 0.000 0.237 756 P C -0.101 176.661 177.300 -0.897 0.000 1.178 756 P CA 0.756 62.910 63.100 -1.577 0.000 0.766 756 P CB 0.204 31.049 31.700 -1.425 0.000 0.876 757 F N -1.473 118.367 119.950 -0.183 0.000 2.495 757 F HA 0.333 4.861 4.527 0.001 0.000 0.272 757 F C 2.503 178.339 175.800 0.059 0.000 0.919 757 F CA 0.618 58.606 58.000 -0.020 0.000 1.178 757 F CB -1.333 37.594 39.000 -0.121 0.000 1.030 757 F HN -0.197 nan 8.300 nan 0.000 0.777 758 G N 0.850 109.744 108.800 0.157 0.000 2.450 758 G HA2 -0.359 3.602 3.960 0.001 0.000 0.220 758 G HA3 -0.359 3.602 3.960 0.001 0.000 0.220 758 G C 1.245 176.178 174.900 0.056 0.000 1.130 758 G CA 1.372 46.521 45.100 0.082 0.000 0.760 758 G HN 0.498 nan 8.290 nan 0.000 0.557 759 N N -1.057 117.641 118.700 -0.002 0.000 2.585 759 N HA -0.087 4.654 4.740 0.001 0.000 0.188 759 N C 1.457 176.914 175.510 -0.089 0.000 1.102 759 N CA 0.887 53.901 53.050 -0.060 0.000 0.920 759 N CB -0.415 38.004 38.487 -0.115 0.000 0.963 759 N HN 0.469 nan 8.380 nan 0.000 0.447 760 Y N -0.854 119.446 120.300 0.000 0.000 2.436 760 Y HA 0.215 4.766 4.550 0.001 0.000 0.288 760 Y C 2.164 178.089 175.900 0.041 0.000 1.112 760 Y CA 0.162 58.276 58.100 0.023 0.000 1.220 760 Y CB 0.253 38.722 38.460 0.014 0.000 1.073 760 Y HN -0.011 nan 8.280 nan 0.000 0.552 761 V N -0.944 119.077 119.914 0.178 0.000 2.244 761 V HA -0.263 3.858 4.120 0.001 0.000 0.244 761 V C 2.180 178.348 176.094 0.123 0.000 1.042 761 V CA 1.731 64.103 62.300 0.121 0.000 1.006 761 V CB -0.900 30.958 31.823 0.058 0.000 0.641 761 V HN 0.178 nan 8.190 nan 0.000 0.446 762 V N -0.159 119.798 119.914 0.072 0.000 2.317 762 V HA -0.388 3.733 4.120 0.001 0.000 0.251 762 V C 2.462 178.599 176.094 0.072 0.000 1.065 762 V CA 2.324 64.656 62.300 0.052 0.000 1.049 762 V CB -0.862 30.974 31.823 0.022 0.000 0.651 762 V HN 0.619 nan 8.190 nan 0.000 0.450 763 Q N -1.929 117.921 119.800 0.083 0.000 2.230 763 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 763 Q C 2.168 178.257 176.000 0.148 0.000 0.963 763 Q CA 1.581 57.435 55.803 0.085 0.000 0.866 763 Q CB -0.177 28.594 28.738 0.055 0.000 0.931 763 Q HN 0.735 nan 8.270 nan 0.000 0.452 764 Y N 1.401 121.723 120.300 0.036 0.000 2.133 764 Y HA -0.217 4.334 4.550 0.001 0.000 0.287 764 Y C 1.952 177.865 175.900 0.023 0.000 1.134 764 Y CA 1.044 59.164 58.100 0.034 0.000 1.133 764 Y CB -0.321 38.158 38.460 0.032 0.000 0.987 764 Y HN 0.006 nan 8.280 nan 0.000 0.502 765 I N -0.023 120.595 120.570 0.079 0.000 2.132 765 I HA -0.469 3.702 4.170 0.001 0.000 0.238 765 I C 2.326 178.427 176.117 -0.027 0.000 1.012 765 I CA 2.347 63.651 61.300 0.007 0.000 1.288 765 I CB -0.923 37.101 38.000 0.041 0.000 0.997 765 I HN 0.196 nan 8.210 nan 0.000 0.402 766 I N 0.209 120.787 120.570 0.014 0.000 2.208 766 I HA -0.291 3.880 4.170 0.001 0.000 0.245 766 I C 2.600 178.702 176.117 -0.024 0.000 1.097 766 I CA 1.825 63.140 61.300 0.025 0.000 1.363 766 I CB -0.743 37.280 38.000 0.039 0.000 1.051 766 I HN 0.332 nan 8.210 nan 0.000 0.413 767 T N 0.411 114.915 114.554 -0.084 0.000 2.788 767 T HA -0.170 4.181 4.350 0.001 0.000 0.268 767 T C 2.024 176.584 174.700 -0.232 0.000 1.044 767 T CA 1.194 63.210 62.100 -0.140 0.000 1.139 767 T CB -0.063 68.700 68.868 -0.174 0.000 0.867 767 T HN 0.198 nan 8.240 nan 0.000 0.454 768 K N 0.898 121.087 120.400 -0.351 0.000 2.044 768 K HA 0.027 4.348 4.320 0.001 0.000 0.204 768 K C 2.379 178.848 176.600 -0.218 0.000 1.049 768 K CA 0.895 56.980 56.287 -0.337 0.000 0.945 768 K CB -0.184 32.076 32.500 -0.401 0.000 0.724 768 K HN 0.459 nan 8.250 nan 0.000 0.440 769 E N 0.555 120.644 120.200 -0.185 0.000 2.086 769 E HA -0.204 4.147 4.350 0.001 0.000 0.200 769 E C 1.702 178.046 176.600 -0.427 0.000 1.012 769 E CA 1.416 57.655 56.400 -0.269 0.000 0.812 769 E CB -0.154 29.427 29.700 -0.197 0.000 0.743 769 E HN 0.256 nan 8.360 nan 0.000 0.453 770 A N 0.950 123.630 122.820 -0.233 0.000 2.239 770 A HA -0.138 4.183 4.320 0.001 0.000 0.209 770 A C 1.674 179.201 177.584 -0.096 0.000 1.171 770 A CA 0.705 52.680 52.037 -0.103 0.000 0.768 770 A CB -0.239 18.862 19.000 0.169 0.000 0.790 770 A HN 0.193 nan 8.150 nan 0.000 0.478 771 E N -0.047 120.069 120.200 -0.140 0.000 2.086 771 E HA -0.072 4.279 4.350 0.001 0.000 0.190 771 E C 1.570 178.096 176.600 -0.123 0.000 0.975 771 E CA 0.804 57.140 56.400 -0.108 0.000 0.813 771 E CB -0.068 29.564 29.700 -0.113 0.000 0.768 771 E HN 0.547 nan 8.360 nan 0.000 0.457 772 K N 0.549 120.842 120.400 -0.178 0.000 2.365 772 K HA -0.018 4.303 4.320 0.001 0.000 0.199 772 K C 0.124 176.600 176.600 -0.207 0.000 1.045 772 K CA 0.530 56.712 56.287 -0.174 0.000 0.962 772 K CB -0.119 32.270 32.500 -0.186 0.000 0.759 772 K HN 0.119 nan 8.250 nan 0.000 0.469 773 N N 0.805 119.324 118.700 -0.302 0.000 2.714 773 N HA -0.212 4.529 4.740 0.001 0.000 0.250 773 N C -0.606 174.655 175.510 -0.416 0.000 1.117 773 N CA 0.724 53.596 53.050 -0.298 0.000 0.719 773 N CB -0.663 37.801 38.487 -0.038 0.000 1.081 773 N HN 0.155 nan 8.380 nan 0.000 0.557 774 K N 1.177 121.179 120.400 -0.662 0.000 2.664 774 K HA 0.263 4.583 4.320 0.001 0.000 0.234 774 K C -1.610 174.779 176.600 -0.351 0.000 0.980 774 K CA -0.580 55.503 56.287 -0.340 0.000 0.996 774 K CB 0.529 32.932 32.500 -0.162 0.000 1.190 774 K HN 0.039 nan 8.250 nan 0.000 0.479 775 Y N 2.188 122.502 120.300 0.023 0.000 2.335 775 Y HA 0.229 4.780 4.550 0.001 0.000 0.339 775 Y C 0.663 176.597 175.900 0.057 0.000 0.987 775 Y CA -0.677 57.425 58.100 0.003 0.000 1.140 775 Y CB 1.526 39.929 38.460 -0.095 0.000 1.173 775 Y HN 0.658 nan 8.280 nan 0.000 0.486 776 D N 1.068 121.524 120.400 0.094 0.000 2.760 776 D HA -0.063 4.578 4.640 0.001 0.000 0.285 776 D C 0.984 177.178 176.300 -0.178 0.000 1.178 776 D CA 0.707 54.657 54.000 -0.084 0.000 1.031 776 D CB -0.157 40.481 40.800 -0.271 0.000 1.544 776 D HN 0.458 nan 8.370 nan 0.000 0.468 777 Y N 0.851 121.194 120.300 0.072 0.000 2.347 777 Y HA 0.143 4.694 4.550 0.001 0.000 0.294 777 Y C 2.445 178.371 175.900 0.044 0.000 1.117 777 Y CA 1.373 59.506 58.100 0.055 0.000 1.184 777 Y CB -0.524 37.959 38.460 0.037 0.000 1.047 777 Y HN -0.038 nan 8.280 nan 0.000 0.546 778 T N -0.588 114.052 114.554 0.142 0.000 2.653 778 T HA -0.292 4.058 4.350 0.001 0.000 0.268 778 T C 1.415 176.089 174.700 -0.044 0.000 1.035 778 T CA 2.407 64.521 62.100 0.023 0.000 1.154 778 T CB -0.558 68.298 68.868 -0.020 0.000 0.862 778 T HN 0.497 nan 8.240 nan 0.000 0.441 779 H N 1.027 120.150 119.070 0.087 0.000 2.293 779 H HA 0.026 4.583 4.556 0.001 0.000 0.300 779 H C 2.468 177.843 175.328 0.077 0.000 1.082 779 H CA 1.309 57.388 56.048 0.052 0.000 1.308 779 H CB -0.044 29.727 29.762 0.014 0.000 1.375 779 H HN 0.320 nan 8.280 nan 0.000 0.495 780 K N 0.385 120.892 120.400 0.178 0.000 2.113 780 K HA -0.165 4.156 4.320 0.001 0.000 0.208 780 K C 2.096 178.805 176.600 0.181 0.000 1.047 780 K CA 1.523 57.897 56.287 0.145 0.000 0.928 780 K CB -0.161 32.417 32.500 0.130 0.000 0.716 780 K HN 0.297 nan 8.250 nan 0.000 0.446 781 I N 0.742 121.410 120.570 0.164 0.000 2.163 781 I HA -0.268 3.903 4.170 0.001 0.000 0.240 781 I C 2.276 178.459 176.117 0.109 0.000 1.081 781 I CA 1.069 62.444 61.300 0.126 0.000 1.353 781 I CB -0.230 37.829 38.000 0.098 0.000 1.054 781 I HN -0.086 nan 8.210 nan 0.000 0.407 782 V N 0.318 120.294 119.914 0.105 0.000 2.407 782 V HA -0.348 3.772 4.120 0.001 0.000 0.248 782 V C 2.453 178.615 176.094 0.114 0.000 1.055 782 V CA 2.412 64.765 62.300 0.089 0.000 1.049 782 V CB -1.037 30.836 31.823 0.083 0.000 0.662 782 V HN 0.537 nan 8.190 nan 0.000 0.455 783 H N -0.621 118.484 119.070 0.059 0.000 2.456 783 H HA -0.080 4.476 4.556 0.001 0.000 0.296 783 H C 2.037 177.388 175.328 0.037 0.000 1.079 783 H CA 1.597 57.674 56.048 0.048 0.000 1.322 783 H CB 0.030 29.825 29.762 0.054 0.000 1.388 783 H HN 0.337 nan 8.280 nan 0.000 0.538 784 L N -0.484 120.816 121.223 0.128 0.000 2.168 784 L HA -0.035 4.306 4.340 0.001 0.000 0.203 784 L C 2.134 179.007 176.870 0.005 0.000 1.078 784 L CA 0.396 55.277 54.840 0.070 0.000 0.780 784 L CB -0.110 42.017 42.059 0.113 0.000 0.939 784 L HN 0.348 nan 8.230 nan 0.000 0.451 785 L N -0.226 121.008 121.223 0.018 0.000 1.982 785 L HA -0.216 4.125 4.340 0.001 0.000 0.206 785 L C 2.529 179.390 176.870 -0.015 0.000 1.078 785 L CA 1.207 56.048 54.840 0.002 0.000 0.749 785 L CB -0.640 41.427 42.059 0.013 0.000 0.894 785 L HN 0.209 nan 8.230 nan 0.000 0.436 786 K N 0.296 120.689 120.400 -0.012 0.000 2.108 786 K HA -0.255 4.066 4.320 0.001 0.000 0.219 786 K C -0.456 176.127 176.600 -0.029 0.000 1.054 786 K CA 2.621 58.898 56.287 -0.016 0.000 0.945 786 K CB -1.094 31.397 32.500 -0.015 0.000 0.728 786 K HN 0.139 nan 8.250 nan 0.000 0.462 787 P HA -0.194 nan 4.420 nan 0.000 0.218 787 P C -0.058 177.225 177.300 -0.029 0.000 1.152 787 P CA 1.670 64.739 63.100 -0.051 0.000 0.857 787 P CB -0.012 31.643 31.700 -0.075 0.000 0.787 788 R N -1.335 119.151 120.500 -0.023 0.000 2.893 788 R HA 0.388 4.729 4.340 0.001 0.000 0.317 788 R C 1.557 177.854 176.300 -0.005 0.000 1.239 788 R CA -0.073 56.019 56.100 -0.013 0.000 1.128 788 R CB -0.118 30.172 30.300 -0.016 0.000 1.377 788 R HN 0.100 nan 8.270 nan 0.000 0.583 789 A N 1.211 124.029 122.820 -0.003 0.000 1.883 789 A HA -0.162 4.159 4.320 0.001 0.000 0.217 789 A C 1.896 179.489 177.584 0.015 0.000 1.186 789 A CA 1.130 53.171 52.037 0.006 0.000 0.624 789 A CB -0.106 18.898 19.000 0.006 0.000 0.822 789 A HN 0.189 nan 8.150 nan 0.000 0.444 790 I N -0.197 120.381 120.570 0.014 0.000 2.202 790 I HA -0.201 3.969 4.170 0.001 0.000 0.242 790 I C 2.432 178.568 176.117 0.032 0.000 1.091 790 I CA 1.802 63.114 61.300 0.021 0.000 1.368 790 I CB -1.476 36.532 38.000 0.014 0.000 1.058 790 I HN 0.584 nan 8.210 nan 0.000 0.410 791 E N 0.958 121.174 120.200 0.027 0.000 2.147 791 E HA -0.235 4.116 4.350 0.001 0.000 0.199 791 E C 2.227 178.863 176.600 0.059 0.000 1.005 791 E CA 1.355 57.778 56.400 0.037 0.000 0.810 791 E CB -0.023 29.690 29.700 0.020 0.000 0.736 791 E HN 0.466 nan 8.360 nan 0.000 0.460 792 L N -0.218 121.029 121.223 0.040 0.000 2.446 792 L HA 0.043 4.384 4.340 0.001 0.000 0.219 792 L C 2.307 179.221 176.870 0.075 0.000 1.116 792 L CA 0.184 55.049 54.840 0.042 0.000 0.844 792 L CB 0.209 42.266 42.059 -0.004 0.000 0.970 792 L HN 0.016 nan 8.230 nan 0.000 0.457 793 S N 0.621 116.362 115.700 0.068 0.000 2.436 793 S HA -0.012 4.458 4.470 0.001 0.000 0.228 793 S C 1.842 176.514 174.600 0.120 0.000 1.014 793 S CA 0.990 59.236 58.200 0.077 0.000 0.950 793 S CB -0.023 63.212 63.200 0.060 0.000 0.784 793 S HN 0.527 nan 8.310 nan 0.000 0.504 794 I N -1.552 119.096 120.570 0.131 0.000 3.427 794 I HA 0.199 4.370 4.170 0.001 0.000 0.288 794 I C 0.882 177.153 176.117 0.256 0.000 1.249 794 I CA 0.029 61.440 61.300 0.185 0.000 1.421 794 I CB -0.338 37.727 38.000 0.107 0.000 1.086 794 I HN 0.149 nan 8.210 nan 0.000 0.448 795 H N 4.481 123.579 119.070 0.046 0.000 2.848 795 H HA 0.089 4.646 4.556 0.002 0.000 0.341 795 H C 0.653 175.741 175.328 -0.401 0.000 1.060 795 H CA 0.461 56.461 56.048 -0.080 0.000 1.444 795 H CB 1.306 31.035 29.762 -0.054 0.000 1.446 795 H HN 0.332 nan 8.280 nan 0.000 0.583 796 K N 3.731 123.313 120.400 -1.362 0.000 2.074 796 K HA -0.168 4.153 4.320 0.001 0.000 0.209 796 K C 1.226 177.151 176.600 -1.126 0.000 1.048 796 K CA 1.623 56.804 56.287 -1.844 0.000 0.926 796 K CB -0.051 31.402 32.500 -1.745 0.000 0.713 796 K HN 0.310 nan 8.250 nan 0.000 0.444 797 F N 0.964 120.793 119.950 -0.202 0.000 2.390 797 F HA 0.244 4.772 4.527 0.001 0.000 0.281 797 F C 2.832 178.618 175.800 -0.024 0.000 1.016 797 F CA 0.481 58.439 58.000 -0.071 0.000 1.286 797 F CB -1.245 37.757 39.000 0.002 0.000 1.134 797 F HN 0.092 nan 8.300 nan 0.000 0.597 798 G N 0.434 109.399 108.800 0.275 0.000 2.597 798 G HA2 -0.399 3.561 3.960 0.001 0.000 0.222 798 G HA3 -0.399 3.561 3.960 0.001 0.000 0.222 798 G C 1.713 176.635 174.900 0.036 0.000 1.135 798 G CA 1.802 46.936 45.100 0.057 0.000 0.759 798 G HN 0.444 nan 8.290 nan 0.000 0.595 799 S N -0.093 115.629 115.700 0.036 0.000 2.571 799 S HA -0.075 4.395 4.470 0.001 0.000 0.245 799 S C 1.739 176.331 174.600 -0.013 0.000 0.976 799 S CA 1.650 59.859 58.200 0.015 0.000 0.954 799 S CB -0.388 62.824 63.200 0.020 0.000 0.756 799 S HN 0.575 nan 8.310 nan 0.000 0.535 800 N N -0.194 118.482 118.700 -0.040 0.000 2.454 800 N HA 0.210 4.951 4.740 0.001 0.000 0.177 800 N C 1.403 176.882 175.510 -0.053 0.000 1.049 800 N CA 0.543 53.552 53.050 -0.069 0.000 0.887 800 N CB 0.202 38.609 38.487 -0.133 0.000 1.095 800 N HN 0.174 nan 8.380 nan 0.000 0.446 801 V N 1.679 121.569 119.914 -0.040 0.000 2.307 801 V HA -0.176 3.944 4.120 0.001 0.000 0.245 801 V C 2.066 178.157 176.094 -0.005 0.000 1.045 801 V CA 1.191 63.477 62.300 -0.023 0.000 1.024 801 V CB -0.381 31.431 31.823 -0.019 0.000 0.651 801 V HN 0.338 nan 8.190 nan 0.000 0.449 802 I N -0.064 120.508 120.570 0.002 0.000 2.264 802 I HA -0.240 3.931 4.170 0.001 0.000 0.248 802 I C 2.485 178.613 176.117 0.019 0.000 1.111 802 I CA 1.749 63.057 61.300 0.014 0.000 1.382 802 I CB -0.921 37.092 38.000 0.022 0.000 1.060 802 I HN 0.474 nan 8.210 nan 0.000 0.418 803 E N 0.559 120.769 120.200 0.017 0.000 2.204 803 E HA -0.237 4.114 4.350 0.001 0.000 0.194 803 E C 2.047 178.659 176.600 0.019 0.000 0.989 803 E CA 0.803 57.218 56.400 0.025 0.000 0.824 803 E CB 0.124 29.837 29.700 0.022 0.000 0.756 803 E HN 0.197 nan 8.360 nan 0.000 0.477 804 K N 1.352 121.758 120.400 0.009 0.000 1.984 804 K HA -0.116 4.204 4.320 0.001 0.000 0.209 804 K C 1.778 178.387 176.600 0.015 0.000 1.046 804 K CA 1.223 57.518 56.287 0.013 0.000 0.934 804 K CB -0.449 32.056 32.500 0.008 0.000 0.717 804 K HN 0.034 nan 8.250 nan 0.000 0.438 805 I N 0.877 121.454 120.570 0.012 0.000 2.151 805 I HA -0.341 3.830 4.170 0.001 0.000 0.243 805 I C 2.206 178.329 176.117 0.010 0.000 1.080 805 I CA 1.322 62.626 61.300 0.007 0.000 1.339 805 I CB -0.364 37.641 38.000 0.008 0.000 1.039 805 I HN 0.156 nan 8.210 nan 0.000 0.409 806 L N 0.423 121.657 121.223 0.020 0.000 2.043 806 L HA -0.256 4.085 4.340 0.001 0.000 0.212 806 L C 2.433 179.320 176.870 0.028 0.000 1.075 806 L CA 1.658 56.515 54.840 0.028 0.000 0.752 806 L CB -0.676 41.406 42.059 0.038 0.000 0.891 806 L HN 0.306 nan 8.230 nan 0.000 0.432 807 K N -0.991 119.426 120.400 0.028 0.000 2.432 807 K HA 0.017 4.338 4.320 0.001 0.000 0.196 807 K C 0.490 177.105 176.600 0.024 0.000 1.038 807 K CA 0.309 56.615 56.287 0.030 0.000 0.986 807 K CB 0.043 32.563 32.500 0.033 0.000 0.782 807 K HN 0.150 nan 8.250 nan 0.000 0.485 808 T N 1.334 115.896 114.554 0.013 0.000 2.794 808 T HA 0.243 4.594 4.350 0.001 0.000 0.304 808 T C 1.110 175.793 174.700 -0.029 0.000 0.973 808 T CA -0.254 61.846 62.100 0.001 0.000 0.972 808 T CB 1.270 70.137 68.868 -0.002 0.000 0.952 808 T HN 0.164 nan 8.240 nan 0.000 0.509 809 A N 4.294 127.103 122.820 -0.018 0.000 1.940 809 A HA -0.168 4.153 4.320 0.001 0.000 0.221 809 A C 1.975 179.517 177.584 -0.070 0.000 1.190 809 A CA 2.090 54.111 52.037 -0.027 0.000 0.647 809 A CB -0.773 18.224 19.000 -0.005 0.000 0.821 809 A HN 0.962 nan 8.150 nan 0.000 0.457 810 I N -2.020 118.453 120.570 -0.162 0.000 3.444 810 I HA 0.071 4.242 4.170 0.001 0.000 0.287 810 I C 1.112 177.149 176.117 -0.134 0.000 1.302 810 I CA 1.153 62.328 61.300 -0.207 0.000 1.368 810 I CB 0.272 37.978 38.000 -0.491 0.000 1.048 810 I HN 0.132 nan 8.210 nan 0.000 0.487 811 V N -4.506 115.346 119.914 -0.103 0.000 3.426 811 V HA 0.272 4.393 4.120 0.001 0.000 0.279 811 V C 1.955 178.041 176.094 -0.012 0.000 1.544 811 V CA 0.452 62.724 62.300 -0.047 0.000 1.017 811 V CB -0.329 31.454 31.823 -0.067 0.000 0.821 811 V HN 0.272 nan 8.190 nan 0.000 0.432 812 S N 2.015 117.709 115.700 -0.010 0.000 2.427 812 S HA -0.313 4.158 4.470 0.001 0.000 0.231 812 S C 1.778 176.391 174.600 0.022 0.000 1.045 812 S CA 2.684 60.892 58.200 0.013 0.000 1.154 812 S CB -0.525 62.687 63.200 0.021 0.000 1.093 812 S HN 0.792 nan 8.310 nan 0.000 0.422 813 E N 1.189 121.403 120.200 0.023 0.000 2.065 813 E HA -0.180 4.171 4.350 0.001 0.000 0.201 813 E C -0.546 176.072 176.600 0.030 0.000 1.016 813 E CA 1.597 58.016 56.400 0.032 0.000 0.818 813 E CB -1.402 28.313 29.700 0.025 0.000 0.749 813 E HN 0.437 nan 8.360 nan 0.000 0.453 814 P HA -0.171 nan 4.420 nan 0.000 0.218 814 P C 1.398 178.712 177.300 0.024 0.000 1.148 814 P CA 1.172 64.286 63.100 0.025 0.000 0.822 814 P CB 0.014 31.731 31.700 0.029 0.000 0.784 815 M N -0.962 118.652 119.600 0.024 0.000 2.123 815 M HA -0.039 4.442 4.480 0.001 0.000 0.263 815 M C 1.886 178.200 176.300 0.024 0.000 1.069 815 M CA 1.686 56.999 55.300 0.022 0.000 1.133 815 M CB -1.224 31.388 32.600 0.020 0.000 1.356 815 M HN -0.230 nan 8.290 nan 0.000 0.415 816 I N -0.213 120.375 120.570 0.030 0.000 2.151 816 I HA -0.350 3.821 4.170 0.001 0.000 0.243 816 I C 2.216 178.352 176.117 0.032 0.000 1.080 816 I CA 1.437 62.757 61.300 0.034 0.000 1.339 816 I CB -0.756 37.272 38.000 0.047 0.000 1.039 816 I HN 0.319 nan 8.210 nan 0.000 0.409 817 L N 0.465 121.710 121.223 0.037 0.000 2.261 817 L HA -0.226 4.115 4.340 0.001 0.000 0.216 817 L C 2.535 179.419 176.870 0.023 0.000 1.114 817 L CA 1.110 55.971 54.840 0.036 0.000 0.777 817 L CB -0.416 41.665 42.059 0.036 0.000 0.910 817 L HN 0.297 nan 8.230 nan 0.000 0.440 818 E N 0.924 121.134 120.200 0.017 0.000 2.046 818 E HA -0.168 4.182 4.350 0.001 0.000 0.190 818 E C 2.059 178.663 176.600 0.008 0.000 0.982 818 E CA 1.228 57.633 56.400 0.009 0.000 0.800 818 E CB -0.159 29.544 29.700 0.005 0.000 0.756 818 E HN 0.399 nan 8.360 nan 0.000 0.449 819 I N 0.445 121.021 120.570 0.010 0.000 2.163 819 I HA -0.291 3.880 4.170 0.001 0.000 0.243 819 I C 2.364 178.482 176.117 0.002 0.000 1.085 819 I CA 1.054 62.358 61.300 0.006 0.000 1.347 819 I CB -0.313 37.692 38.000 0.008 0.000 1.044 819 I HN 0.177 nan 8.210 nan 0.000 0.408 820 L N 0.197 121.423 121.223 0.005 0.000 1.976 820 L HA -0.253 4.088 4.340 0.001 0.000 0.209 820 L C 2.425 179.297 176.870 0.004 0.000 1.071 820 L CA 1.977 56.818 54.840 0.001 0.000 0.746 820 L CB -0.893 41.172 42.059 0.011 0.000 0.890 820 L HN 0.398 nan 8.230 nan 0.000 0.432 821 N N -0.171 118.536 118.700 0.010 0.000 2.025 821 N HA -0.213 4.528 4.740 0.001 0.000 0.194 821 N C 1.477 176.989 175.510 0.003 0.000 1.044 821 N CA 1.869 54.924 53.050 0.009 0.000 0.851 821 N CB 0.111 38.605 38.487 0.011 0.000 1.036 821 N HN 0.278 nan 8.380 nan 0.000 0.422 822 N N -0.652 118.049 118.700 0.001 0.000 2.414 822 N HA 0.074 4.814 4.740 0.001 0.000 0.177 822 N C 0.960 176.469 175.510 -0.002 0.000 1.062 822 N CA 0.370 53.420 53.050 -0.001 0.000 0.890 822 N CB -0.055 38.430 38.487 -0.003 0.000 1.070 822 N HN 0.226 nan 8.380 nan 0.000 0.454 823 G N 0.441 109.241 108.800 -0.001 0.000 3.262 823 G HA2 0.278 4.239 3.960 0.001 0.000 0.222 823 G HA3 0.278 4.239 3.960 0.001 0.000 0.222 823 G C 1.051 175.948 174.900 -0.005 0.000 1.269 823 G CA 0.286 45.385 45.100 -0.002 0.000 1.032 823 G HN 0.388 nan 8.290 nan 0.000 0.502 824 G N 0.656 109.453 108.800 -0.005 0.000 2.477 824 G HA2 -0.377 3.583 3.960 0.001 0.000 0.740 824 G HA3 -0.377 3.583 3.960 0.001 0.000 0.740 824 G C 0.971 175.863 174.900 -0.013 0.000 1.399 824 G CA 0.579 45.674 45.100 -0.008 0.000 0.902 824 G HN 0.464 nan 8.290 nan 0.000 0.507 825 E N -1.260 118.932 120.200 -0.014 0.000 2.400 825 E HA 0.009 4.360 4.350 0.001 0.000 0.195 825 E C 2.438 179.028 176.600 -0.016 0.000 1.012 825 E CA 1.112 57.500 56.400 -0.019 0.000 0.875 825 E CB -0.053 29.635 29.700 -0.020 0.000 0.859 825 E HN 0.536 nan 8.360 nan 0.000 0.498 826 T N -0.015 114.532 114.554 -0.012 0.000 2.639 826 T HA -0.074 4.277 4.350 0.001 0.000 0.261 826 T C 1.847 176.542 174.700 -0.009 0.000 1.053 826 T CA 1.323 63.417 62.100 -0.010 0.000 1.158 826 T CB -0.856 68.007 68.868 -0.007 0.000 0.863 826 T HN 0.362 nan 8.240 nan 0.000 0.413 827 G N 1.656 110.452 108.800 -0.007 0.000 2.517 827 G HA2 -0.206 3.755 3.960 0.001 0.000 0.222 827 G HA3 -0.206 3.755 3.960 0.001 0.000 0.222 827 G C 1.419 176.315 174.900 -0.006 0.000 1.109 827 G CA 0.901 45.999 45.100 -0.004 0.000 0.746 827 G HN 0.592 nan 8.290 nan 0.000 0.576 828 I N -0.609 119.954 120.570 -0.012 0.000 3.059 828 I HA -0.032 4.139 4.170 0.001 0.000 0.270 828 I C 2.684 178.791 176.117 -0.017 0.000 1.238 828 I CA 0.375 61.665 61.300 -0.016 0.000 1.478 828 I CB -0.211 37.775 38.000 -0.024 0.000 1.097 828 I HN 0.104 nan 8.210 nan 0.000 0.455 829 Q N 1.379 121.170 119.800 -0.015 0.000 2.049 829 Q HA -0.117 4.224 4.340 0.001 0.000 0.198 829 Q C 2.463 178.454 176.000 -0.016 0.000 0.971 829 Q CA 1.924 57.718 55.803 -0.015 0.000 0.833 829 Q CB -0.051 28.679 28.738 -0.013 0.000 0.896 829 Q HN 0.482 nan 8.270 nan 0.000 0.434 830 S N 1.365 117.057 115.700 -0.014 0.000 2.365 830 S HA -0.201 4.270 4.470 0.001 0.000 0.225 830 S C 2.053 176.639 174.600 -0.023 0.000 1.039 830 S CA 1.267 59.457 58.200 -0.016 0.000 1.033 830 S CB -0.463 62.733 63.200 -0.006 0.000 0.887 830 S HN 0.192 nan 8.310 nan 0.000 0.447 831 L N 0.871 122.085 121.223 -0.015 0.000 2.042 831 L HA -0.068 4.273 4.340 0.001 0.000 0.210 831 L C 2.306 179.153 176.870 -0.040 0.000 1.076 831 L CA 1.180 56.010 54.840 -0.017 0.000 0.749 831 L CB -0.875 41.180 42.059 -0.006 0.000 0.893 831 L HN 0.259 nan 8.230 nan 0.000 0.432 832 L N -0.479 120.727 121.223 -0.029 0.000 2.012 832 L HA -0.223 4.118 4.340 0.001 0.000 0.210 832 L C 2.148 179.004 176.870 -0.024 0.000 1.073 832 L CA 1.890 56.722 54.840 -0.013 0.000 0.748 832 L CB -0.860 41.200 42.059 0.002 0.000 0.891 832 L HN 0.372 nan 8.230 nan 0.000 0.431 833 N N -0.779 117.894 118.700 -0.046 0.000 2.395 833 N HA -0.041 4.700 4.740 0.001 0.000 0.175 833 N C 0.198 175.596 175.510 -0.187 0.000 1.029 833 N CA 0.336 53.354 53.050 -0.054 0.000 0.897 833 N CB -0.101 38.374 38.487 -0.020 0.000 0.991 833 N HN 0.454 nan 8.380 nan 0.000 0.441 834 D N -0.271 120.019 120.400 -0.184 0.000 2.344 834 D HA 0.110 4.750 4.640 0.001 0.000 0.244 834 D C 1.092 177.176 176.300 -0.359 0.000 1.134 834 D CA -0.132 53.728 54.000 -0.234 0.000 0.930 834 D CB 1.017 41.732 40.800 -0.141 0.000 1.175 834 D HN 0.011 nan 8.370 nan 0.000 0.437 835 S N 1.281 116.690 115.700 -0.484 0.000 2.447 835 S HA -0.146 4.325 4.470 0.001 0.000 0.233 835 S C 1.281 175.627 174.600 -0.423 0.000 1.006 835 S CA 0.781 58.640 58.200 -0.569 0.000 0.957 835 S CB -0.397 62.384 63.200 -0.699 0.000 0.773 835 S HN 0.570 nan 8.310 nan 0.000 0.507 836 Y N 1.748 122.039 120.300 -0.016 0.000 2.333 836 Y HA 0.428 4.979 4.550 0.001 0.000 0.287 836 Y C 2.925 178.868 175.900 0.072 0.000 1.149 836 Y CA -0.411 57.720 58.100 0.051 0.000 1.193 836 Y CB -1.349 37.084 38.460 -0.044 0.000 1.175 836 Y HN 0.241 nan 8.280 nan 0.000 0.518 837 G N 1.122 110.009 108.800 0.145 0.000 2.597 837 G HA2 -0.461 3.500 3.960 0.001 0.000 0.222 837 G HA3 -0.461 3.500 3.960 0.001 0.000 0.222 837 G C 1.611 176.530 174.900 0.031 0.000 1.135 837 G CA 1.791 46.935 45.100 0.074 0.000 0.759 837 G HN 0.473 nan 8.290 nan 0.000 0.595 838 N N 0.592 119.256 118.700 -0.061 0.000 2.064 838 N HA -0.280 4.461 4.740 0.001 0.000 0.200 838 N C 1.914 177.355 175.510 -0.116 0.000 1.028 838 N CA 2.477 55.428 53.050 -0.164 0.000 0.880 838 N CB -0.851 37.400 38.487 -0.394 0.000 1.062 838 N HN 0.481 nan 8.380 nan 0.000 0.454 839 Y N -0.106 120.193 120.300 -0.002 0.000 2.200 839 Y HA -0.044 4.506 4.550 0.001 0.000 0.290 839 Y C 2.623 178.536 175.900 0.022 0.000 1.137 839 Y CA 1.159 59.270 58.100 0.019 0.000 1.163 839 Y CB -0.652 37.825 38.460 0.029 0.000 0.988 839 Y HN -0.069 nan 8.280 nan 0.000 0.518 840 V N 0.210 120.233 119.914 0.182 0.000 2.220 840 V HA -0.360 3.761 4.120 0.001 0.000 0.250 840 V C 2.408 178.544 176.094 0.070 0.000 1.056 840 V CA 2.072 64.435 62.300 0.105 0.000 1.016 840 V CB -1.019 30.853 31.823 0.083 0.000 0.639 840 V HN 0.387 nan 8.190 nan 0.000 0.446 841 L N 0.222 121.471 121.223 0.043 0.000 2.089 841 L HA -0.262 4.079 4.340 0.001 0.000 0.213 841 L C 2.503 179.384 176.870 0.018 0.000 1.079 841 L CA 2.629 57.478 54.840 0.016 0.000 0.758 841 L CB -0.987 41.068 42.059 -0.007 0.000 0.891 841 L HN 0.632 nan 8.230 nan 0.000 0.433 842 Q N -1.958 117.858 119.800 0.026 0.000 2.187 842 Q HA -0.144 4.197 4.340 0.001 0.000 0.199 842 Q C 1.746 177.783 176.000 0.061 0.000 0.957 842 Q CA 1.823 57.644 55.803 0.030 0.000 0.857 842 Q CB -0.116 28.633 28.738 0.018 0.000 0.929 842 Q HN 0.518 nan 8.270 nan 0.000 0.453 843 T N 1.172 115.773 114.554 0.079 0.000 2.737 843 T HA -0.025 4.325 4.350 0.001 0.000 0.265 843 T C 1.920 176.664 174.700 0.073 0.000 1.038 843 T CA 1.306 63.454 62.100 0.080 0.000 1.144 843 T CB -0.418 68.499 68.868 0.082 0.000 0.866 843 T HN 0.494 nan 8.240 nan 0.000 0.434 844 A N 1.533 124.390 122.820 0.062 0.000 1.884 844 A HA -0.119 4.201 4.320 0.001 0.000 0.219 844 A C 2.309 179.942 177.584 0.083 0.000 1.197 844 A CA 1.586 53.659 52.037 0.060 0.000 0.637 844 A CB -1.062 17.960 19.000 0.037 0.000 0.827 844 A HN 0.482 nan 8.150 nan 0.000 0.450 845 L N -0.859 120.406 121.223 0.070 0.000 2.017 845 L HA -0.214 4.127 4.340 0.001 0.000 0.208 845 L C 2.487 179.498 176.870 0.236 0.000 1.073 845 L CA 1.880 56.787 54.840 0.112 0.000 0.745 845 L CB -0.684 41.398 42.059 0.037 0.000 0.894 845 L HN 0.577 nan 8.230 nan 0.000 0.432 846 D N 0.086 120.573 120.400 0.145 0.000 2.123 846 D HA -0.219 4.422 4.640 0.001 0.000 0.196 846 D C 2.038 178.421 176.300 0.140 0.000 0.992 846 D CA 1.325 55.395 54.000 0.117 0.000 0.833 846 D CB 0.204 41.046 40.800 0.070 0.000 0.954 846 D HN 0.026 nan 8.370 nan 0.000 0.455 847 I N 0.892 121.540 120.570 0.130 0.000 2.130 847 I HA -0.211 3.959 4.170 0.001 0.000 0.232 847 I C 2.737 178.944 176.117 0.150 0.000 1.064 847 I CA 1.486 62.854 61.300 0.114 0.000 1.338 847 I CB -1.651 36.399 38.000 0.083 0.000 1.084 847 I HN 0.231 nan 8.210 nan 0.000 0.404 848 S N 0.134 115.935 115.700 0.169 0.000 2.408 848 S HA -0.415 4.055 4.470 0.001 0.000 0.241 848 S C 2.056 176.783 174.600 0.212 0.000 1.080 848 S CA 2.254 60.569 58.200 0.193 0.000 1.109 848 S CB -1.470 61.858 63.200 0.213 0.000 0.966 848 S HN 0.633 nan 8.310 nan 0.000 0.449 849 H N 2.272 121.462 119.070 0.200 0.000 2.255 849 H HA -0.174 4.383 4.556 0.002 0.000 0.290 849 H C 2.128 177.364 175.328 -0.154 0.000 1.087 849 H CA 2.583 58.491 56.048 -0.235 0.000 1.213 849 H CB -0.257 29.331 29.762 -0.290 0.000 1.349 849 H HN 0.539 nan 8.280 nan 0.000 0.487 850 K N -0.297 120.190 120.400 0.145 0.000 2.057 850 K HA -0.141 4.180 4.320 0.001 0.000 0.207 850 K C 2.541 179.159 176.600 0.030 0.000 1.049 850 K CA 1.478 57.812 56.287 0.080 0.000 0.931 850 K CB -0.042 32.511 32.500 0.088 0.000 0.714 850 K HN 0.427 nan 8.250 nan 0.000 0.440 851 Q N 0.228 120.057 119.800 0.048 0.000 2.062 851 Q HA -0.017 4.324 4.340 0.001 0.000 0.196 851 Q C 0.364 176.381 176.000 0.028 0.000 0.967 851 Q CA 0.837 56.663 55.803 0.038 0.000 0.832 851 Q CB 0.262 29.031 28.738 0.052 0.000 0.899 851 Q HN 0.160 nan 8.270 nan 0.000 0.442 852 N N 0.675 119.401 118.700 0.042 0.000 2.607 852 N HA 0.014 4.755 4.740 0.001 0.000 0.271 852 N C -0.332 175.218 175.510 0.066 0.000 1.142 852 N CA 0.034 53.117 53.050 0.055 0.000 0.810 852 N CB 0.830 39.368 38.487 0.085 0.000 1.306 852 N HN 0.011 nan 8.380 nan 0.000 0.536 853 D N 1.325 121.730 120.400 0.008 0.000 5.512 853 D HA -0.324 4.317 4.640 0.001 0.000 0.218 853 D C 0.840 177.205 176.300 0.109 0.000 1.637 853 D CA 2.170 56.171 54.000 0.002 0.000 0.824 853 D CB -0.023 40.788 40.800 0.018 0.000 0.855 853 D HN 0.694 nan 8.370 nan 0.000 0.741 854 Y N 0.492 120.801 120.300 0.016 0.000 2.500 854 Y HA 0.214 4.765 4.550 0.001 0.000 0.284 854 Y C 2.264 178.195 175.900 0.050 0.000 1.118 854 Y CA 0.083 58.202 58.100 0.032 0.000 1.241 854 Y CB -0.367 38.100 38.460 0.012 0.000 1.171 854 Y HN -0.123 nan 8.280 nan 0.000 0.540 855 L N -0.307 121.129 121.223 0.355 0.000 2.046 855 L HA -0.241 4.100 4.340 0.001 0.000 0.208 855 L C 2.309 179.235 176.870 0.093 0.000 1.077 855 L CA 2.104 57.069 54.840 0.209 0.000 0.747 855 L CB -0.790 41.386 42.059 0.195 0.000 0.896 855 L HN 0.373 nan 8.230 nan 0.000 0.432 856 Y N 1.100 121.402 120.300 0.004 0.000 2.014 856 Y HA -0.380 4.171 4.550 0.001 0.000 0.272 856 Y C 2.701 178.557 175.900 -0.073 0.000 1.164 856 Y CA 1.893 59.981 58.100 -0.020 0.000 1.114 856 Y CB -0.215 38.228 38.460 -0.029 0.000 0.961 856 Y HN -0.024 nan 8.280 nan 0.000 0.489 857 K N -0.315 120.145 120.400 0.100 0.000 2.015 857 K HA -0.327 3.994 4.320 0.001 0.000 0.220 857 K C 2.187 178.651 176.600 -0.227 0.000 1.055 857 K CA 2.170 58.409 56.287 -0.079 0.000 0.951 857 K CB -0.474 31.983 32.500 -0.072 0.000 0.725 857 K HN 0.143 nan 8.250 nan 0.000 0.449 858 R N 1.126 121.439 120.500 -0.311 0.000 2.170 858 R HA -0.070 4.270 4.340 0.001 0.000 0.242 858 R C 2.082 178.269 176.300 -0.189 0.000 1.145 858 R CA 1.040 56.960 56.100 -0.299 0.000 0.984 858 R CB -0.451 29.616 30.300 -0.389 0.000 0.869 858 R HN 0.315 nan 8.270 nan 0.000 0.455 859 L N -1.274 119.839 121.223 -0.183 0.000 2.130 859 L HA 0.007 4.348 4.340 0.001 0.000 0.200 859 L C 1.792 178.530 176.870 -0.220 0.000 1.075 859 L CA 1.173 55.916 54.840 -0.162 0.000 0.768 859 L CB -0.521 41.460 42.059 -0.130 0.000 0.933 859 L HN 0.216 nan 8.230 nan 0.000 0.451 860 S N 0.059 115.540 115.700 -0.365 0.000 2.559 860 S HA -0.218 4.253 4.470 0.001 0.000 0.250 860 S C 1.465 175.904 174.600 -0.268 0.000 0.977 860 S CA 1.605 59.542 58.200 -0.438 0.000 0.958 860 S CB -0.364 62.318 63.200 -0.864 0.000 0.751 860 S HN 0.748 nan 8.310 nan 0.000 0.534 861 E N -0.487 119.593 120.200 -0.200 0.000 2.447 861 E HA 0.173 4.524 4.350 0.001 0.000 0.204 861 E C 1.497 178.038 176.600 -0.098 0.000 0.977 861 E CA 0.030 56.349 56.400 -0.134 0.000 0.950 861 E CB -0.198 29.429 29.700 -0.122 0.000 0.975 861 E HN 0.612 nan 8.360 nan 0.000 0.496 862 I N 1.111 121.621 120.570 -0.100 0.000 3.603 862 I HA -0.019 4.152 4.170 0.001 0.000 0.297 862 I C 1.707 177.784 176.117 -0.066 0.000 1.269 862 I CA 0.010 61.267 61.300 -0.072 0.000 1.361 862 I CB 0.509 38.470 38.000 -0.064 0.000 1.063 862 I HN -0.004 nan 8.210 nan 0.000 0.448 863 V N 1.019 120.882 119.914 -0.085 0.000 2.300 863 V HA -0.096 4.025 4.120 0.001 0.000 0.241 863 V C 2.800 178.860 176.094 -0.057 0.000 1.034 863 V CA 1.638 63.894 62.300 -0.073 0.000 1.021 863 V CB -0.854 30.911 31.823 -0.096 0.000 0.662 863 V HN 0.427 nan 8.190 nan 0.000 0.458 864 A N 0.964 123.745 122.820 -0.064 0.000 1.929 864 A HA -0.246 4.074 4.320 0.001 0.000 0.221 864 A C 0.479 178.052 177.584 -0.019 0.000 1.211 864 A CA 2.830 54.847 52.037 -0.034 0.000 0.657 864 A CB -2.156 16.827 19.000 -0.027 0.000 0.827 864 A HN 0.581 nan 8.150 nan 0.000 0.462 865 P HA 0.072 nan 4.420 nan 0.000 0.236 865 P C 0.901 178.189 177.300 -0.020 0.000 1.177 865 P CA 0.547 63.636 63.100 -0.019 0.000 0.773 865 P CB 0.032 31.719 31.700 -0.022 0.000 0.878 866 L N -1.756 119.453 121.223 -0.023 0.000 2.585 866 L HA 0.137 4.478 4.340 0.001 0.000 0.226 866 L C 0.975 177.832 176.870 -0.021 0.000 1.113 866 L CA 0.054 54.882 54.840 -0.021 0.000 0.876 866 L CB -0.198 41.848 42.059 -0.022 0.000 1.072 866 L HN -0.082 nan 8.230 nan 0.000 0.468 867 L N 2.358 123.568 121.223 -0.022 0.000 2.583 867 L HA 0.172 4.513 4.340 0.001 0.000 0.239 867 L C -0.262 176.593 176.870 -0.025 0.000 1.347 867 L CA -0.301 54.523 54.840 -0.026 0.000 1.246 867 L CB 0.005 42.049 42.059 -0.025 0.000 1.496 867 L HN 0.021 nan 8.230 nan 0.000 0.413 868 V N -2.421 117.478 119.914 -0.024 0.000 2.789 868 V HA 1.052 5.173 4.120 0.001 0.000 0.311 868 V C 0.311 176.389 176.094 -0.025 0.000 1.073 868 V CA 0.119 62.406 62.300 -0.023 0.000 0.921 868 V CB 1.424 33.236 31.823 -0.018 0.000 1.009 868 V HN 0.536 nan 8.190 nan 0.000 0.426 869 G N 4.704 113.488 108.800 -0.026 0.000 2.466 869 G HA2 -0.098 3.863 3.960 0.001 0.000 0.218 869 G HA3 -0.098 3.863 3.960 0.001 0.000 0.218 869 G C -1.983 172.896 174.900 -0.035 0.000 1.237 869 G CA 0.065 45.149 45.100 -0.027 0.000 0.954 869 G HN 0.774 nan 8.290 nan 0.000 0.580 870 P HA 0.127 nan 4.420 nan 0.000 0.223 870 P C 2.102 179.361 177.300 -0.069 0.000 1.151 870 P CA 1.312 64.385 63.100 -0.044 0.000 0.787 870 P CB -0.102 31.578 31.700 -0.033 0.000 0.788 871 I N -0.437 120.093 120.570 -0.067 0.000 2.208 871 I HA -0.248 3.923 4.170 0.001 0.000 0.245 871 I C 2.234 178.266 176.117 -0.142 0.000 1.097 871 I CA 1.418 62.657 61.300 -0.102 0.000 1.363 871 I CB -0.848 37.118 38.000 -0.057 0.000 1.051 871 I HN -0.077 nan 8.210 nan 0.000 0.413 872 R N 1.129 121.573 120.500 -0.094 0.000 2.211 872 R HA -0.135 4.205 4.340 0.001 0.000 0.240 872 R C 1.808 178.047 176.300 -0.102 0.000 1.144 872 R CA 1.149 57.196 56.100 -0.088 0.000 0.992 872 R CB -0.472 29.794 30.300 -0.057 0.000 0.869 872 R HN 0.573 nan 8.270 nan 0.000 0.462 873 N N 0.276 118.909 118.700 -0.110 0.000 2.258 873 N HA -0.074 4.667 4.740 0.001 0.000 0.183 873 N C 1.074 176.501 175.510 -0.138 0.000 1.029 873 N CA 1.086 54.076 53.050 -0.101 0.000 0.857 873 N CB -0.558 37.884 38.487 -0.075 0.000 1.008 873 N HN 0.233 nan 8.380 nan 0.000 0.433 874 T N 0.974 115.404 114.554 -0.206 0.000 2.779 874 T HA -0.032 4.319 4.350 0.001 0.000 0.348 874 T C -1.676 172.862 174.700 -0.270 0.000 1.090 874 T CA -0.768 61.167 62.100 -0.275 0.000 1.111 874 T CB 0.728 69.277 68.868 -0.532 0.000 1.026 874 T HN -0.065 nan 8.240 nan 0.000 0.547 875 P HA -0.192 nan 4.420 nan 0.000 0.214 875 P C 1.691 178.925 177.300 -0.110 0.000 1.163 875 P CA 1.877 64.930 63.100 -0.079 0.000 0.883 875 P CB -0.302 31.406 31.700 0.013 0.000 0.788 876 H N -1.448 117.553 119.070 -0.115 0.000 2.387 876 H HA 0.028 4.585 4.556 0.001 0.000 0.299 876 H C 2.057 177.313 175.328 -0.120 0.000 1.090 876 H CA 1.762 57.712 56.048 -0.163 0.000 1.332 876 H CB -1.478 28.149 29.762 -0.225 0.000 1.386 876 H HN 0.101 nan 8.280 nan 0.000 0.516 877 G N 1.359 109.900 108.800 -0.431 0.000 2.402 877 G HA2 -0.219 3.742 3.960 0.001 0.000 0.216 877 G HA3 -0.219 3.742 3.960 0.001 0.000 0.216 877 G C 1.826 176.645 174.900 -0.135 0.000 1.162 877 G CA 0.658 45.616 45.100 -0.238 0.000 0.777 877 G HN 0.380 nan 8.290 nan 0.000 0.539 878 K N 0.142 120.460 120.400 -0.136 0.000 2.074 878 K HA -0.096 4.225 4.320 0.001 0.000 0.209 878 K C 2.776 179.345 176.600 -0.051 0.000 1.048 878 K CA 1.143 57.382 56.287 -0.079 0.000 0.926 878 K CB -0.092 32.366 32.500 -0.070 0.000 0.713 878 K HN 0.143 nan 8.250 nan 0.000 0.444 879 R N 0.691 121.160 120.500 -0.052 0.000 2.062 879 R HA -0.001 4.339 4.340 0.001 0.000 0.229 879 R C 2.294 178.579 176.300 -0.025 0.000 1.128 879 R CA 0.925 57.006 56.100 -0.031 0.000 0.960 879 R CB -0.766 29.513 30.300 -0.034 0.000 0.855 879 R HN 0.202 nan 8.270 nan 0.000 0.432 880 I N 1.512 122.061 120.570 -0.035 0.000 2.236 880 I HA -0.265 3.905 4.170 0.001 0.000 0.249 880 I C 2.342 178.449 176.117 -0.016 0.000 1.102 880 I CA 1.526 62.810 61.300 -0.026 0.000 1.365 880 I CB -0.553 37.430 38.000 -0.029 0.000 1.051 880 I HN 0.103 nan 8.210 nan 0.000 0.420 881 I N 0.195 120.755 120.570 -0.016 0.000 2.617 881 I HA -0.094 4.077 4.170 0.001 0.000 0.256 881 I C 2.649 178.782 176.117 0.027 0.000 1.167 881 I CA 0.972 62.275 61.300 0.005 0.000 1.469 881 I CB -0.712 37.287 38.000 -0.002 0.000 1.098 881 I HN 0.164 nan 8.210 nan 0.000 0.436 882 G N 1.506 110.314 108.800 0.014 0.000 2.442 882 G HA2 -0.224 3.737 3.960 0.001 0.000 0.219 882 G HA3 -0.224 3.737 3.960 0.001 0.000 0.219 882 G C 1.663 176.583 174.900 0.033 0.000 1.141 882 G CA 0.584 45.697 45.100 0.022 0.000 0.763 882 G HN 0.135 nan 8.290 nan 0.000 0.554 883 M N 0.199 119.816 119.600 0.029 0.000 2.213 883 M HA 0.113 4.594 4.480 0.001 0.000 0.263 883 M C 2.556 178.919 176.300 0.106 0.000 1.062 883 M CA 0.726 56.055 55.300 0.049 0.000 1.105 883 M CB -1.142 31.481 32.600 0.038 0.000 1.385 883 M HN 0.185 nan 8.290 nan 0.000 0.417 884 L N -1.023 120.240 121.223 0.068 0.000 2.046 884 L HA -0.173 4.168 4.340 0.001 0.000 0.208 884 L C 0.996 177.882 176.870 0.027 0.000 1.077 884 L CA 1.067 55.918 54.840 0.019 0.000 0.747 884 L CB -0.449 41.612 42.059 0.003 0.000 0.896 884 L HN 0.340 nan 8.230 nan 0.000 0.432 885 H N 0.239 119.391 119.070 0.136 0.000 2.486 885 H HA 0.325 4.881 4.556 0.001 0.000 0.239 885 H C -0.638 174.780 175.328 0.149 0.000 1.480 885 H CA -0.437 55.701 56.048 0.150 0.000 1.324 885 H CB 0.633 30.444 29.762 0.082 0.000 1.486 885 H HN 0.008 nan 8.280 nan 0.000 0.544 886 L N 0.000 121.392 121.223 0.281 0.000 2.949 886 L HA 0.000 4.341 4.340 0.001 0.000 0.249 886 L CA 0.000 54.971 54.840 0.219 0.000 0.813 886 L CB 0.000 41.951 42.059 -0.180 0.000 0.961 886 L HN 0.000 nan 8.230 nan 0.000 0.502