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 3itu_1_A DATA FIRST_RESID 579 DATA SEQUENCE DDEYTKLLHD GIQPVAAIDS NFASFTYTPR SLPEDDTSMA ILSMLQDMNF DATA SEQUENCE INNYKIDCPT LARFCLMVKK GYRDPPYHNW MHAFSVSHFC YLLYKNLELT DATA SEQUENCE NYLEDIEIFA LFISCMCHDL DHRGTNNSFQ VASKSVLAAL YSSEGSVMER DATA SEQUENCE HHFAQAIAIL NTHGCNIFDH FSRKDYQRML DLMRDIILAT DLAHHLRIFK DATA SEQUENCE DLQKMAEVGY DRNNKQHHRL LLCLLMTSCD LSDQTKGWKT TRKIAELIYK DATA SEQUENCE EFFSQGDLEK AMGNRPMEMM DREKAYIPEL QISFMEHIAM PIYKLLQDLF DATA SEQUENCE PKAAELYERV ASNREHWTKV SHKFTIRGLP SNNSLDFL 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 579 D HA 0.000 nan 4.640 nan 0.000 0.175 579 D C 0.000 176.386 176.300 0.143 0.000 2.045 579 D CA 0.000 54.048 54.000 0.081 0.000 0.868 579 D CB 0.000 40.819 40.800 0.032 0.000 0.688 580 D N 0.910 121.360 120.400 0.083 0.000 2.144 580 D HA -0.064 4.180 4.640 -0.661 0.000 0.200 580 D C 1.681 178.022 176.300 0.069 0.000 0.978 580 D CA 1.143 55.186 54.000 0.072 0.000 0.833 580 D CB 0.231 41.052 40.800 0.035 0.000 0.961 580 D HN 0.252 nan 8.370 nan 0.000 0.470 581 E N -1.065 119.172 120.200 0.062 0.000 2.077 581 E HA -0.217 3.736 4.350 -0.661 0.000 0.193 581 E C 1.781 178.420 176.600 0.065 0.000 0.989 581 E CA 0.730 57.155 56.400 0.041 0.000 0.800 581 E CB -0.231 29.482 29.700 0.021 0.000 0.746 581 E HN 0.466 nan 8.360 nan 0.000 0.452 582 Y N 1.686 121.982 120.300 -0.007 0.000 2.097 582 Y HA -0.261 3.891 4.550 -0.663 0.000 0.282 582 Y C 2.437 178.358 175.900 0.034 0.000 1.152 582 Y CA 2.133 60.234 58.100 0.002 0.000 1.136 582 Y CB -0.660 37.800 38.460 -0.000 0.000 0.975 582 Y HN -0.096 nan 8.280 nan 0.000 0.498 583 T N 0.936 115.515 114.554 0.041 0.000 2.699 583 T HA -0.215 3.739 4.350 -0.661 0.000 0.268 583 T C 1.754 176.455 174.700 0.001 0.000 1.036 583 T CA 2.120 64.239 62.100 0.030 0.000 1.147 583 T CB -0.208 68.730 68.868 0.116 0.000 0.862 583 T HN 0.366 nan 8.240 nan 0.000 0.446 584 K N 0.171 120.560 120.400 -0.018 0.000 2.116 584 K HA 0.106 4.030 4.320 -0.661 0.000 0.203 584 K C 2.106 178.668 176.600 -0.064 0.000 1.052 584 K CA 0.535 56.810 56.287 -0.019 0.000 0.952 584 K CB -0.243 32.250 32.500 -0.011 0.000 0.729 584 K HN 0.129 nan 8.250 nan 0.000 0.446 585 L N 1.175 122.333 121.223 -0.108 0.000 2.201 585 L HA -0.093 3.850 4.340 -0.661 0.000 0.212 585 L C 1.891 178.645 176.870 -0.193 0.000 1.105 585 L CA 1.180 55.950 54.840 -0.117 0.000 0.775 585 L CB -0.229 41.780 42.059 -0.084 0.000 0.913 585 L HN 0.100 nan 8.230 nan 0.000 0.440 586 L N -2.014 119.003 121.223 -0.343 0.000 2.145 586 L HA -0.032 3.911 4.340 -0.661 0.000 0.201 586 L C 2.264 178.888 176.870 -0.410 0.000 1.075 586 L CA 1.584 56.140 54.840 -0.474 0.000 0.773 586 L CB -0.650 40.907 42.059 -0.837 0.000 0.936 586 L HN 0.295 nan 8.230 nan 0.000 0.451 587 H N -1.242 117.730 119.070 -0.164 0.000 2.595 587 H HA 0.134 4.294 4.556 -0.660 0.000 0.265 587 H C 0.908 176.192 175.328 -0.075 0.000 0.953 587 H CA 0.717 56.703 56.048 -0.103 0.000 1.197 587 H CB 0.396 30.105 29.762 -0.088 0.000 1.438 587 H HN 0.370 nan 8.280 nan 0.000 0.531 588 D N 0.513 120.926 120.400 0.022 0.000 2.312 588 D HA 0.089 4.333 4.640 -0.661 0.000 0.211 588 D C 1.196 177.485 176.300 -0.018 0.000 0.964 588 D CA 0.964 54.965 54.000 0.001 0.000 0.877 588 D CB 0.368 41.161 40.800 -0.012 0.000 0.924 588 D HN 0.494 nan 8.370 nan 0.000 0.515 589 G N 0.172 108.950 108.800 -0.036 0.000 2.675 589 G HA2 -0.182 3.381 3.960 -0.661 0.000 0.686 589 G HA3 -0.182 3.381 3.960 -0.661 0.000 0.686 589 G C -0.588 174.287 174.900 -0.042 0.000 1.215 589 G CA -0.825 44.252 45.100 -0.039 0.000 0.777 589 G HN 0.139 nan 8.290 nan 0.000 0.638 590 I N 1.880 122.426 120.570 -0.040 0.000 2.337 590 I HA 0.189 3.962 4.170 -0.661 0.000 0.291 590 I C 1.151 177.242 176.117 -0.044 0.000 1.046 590 I CA -0.316 60.962 61.300 -0.038 0.000 1.324 590 I CB 1.375 39.356 38.000 -0.032 0.000 1.409 590 I HN 0.722 nan 8.210 nan 0.000 0.494 591 Q N 8.641 128.411 119.800 -0.051 0.000 2.361 591 Q HA 0.143 4.086 4.340 -0.661 0.000 0.276 591 Q C -2.231 173.723 176.000 -0.075 0.000 1.022 591 Q CA -1.256 54.509 55.803 -0.062 0.000 0.898 591 Q CB 0.692 29.386 28.738 -0.073 0.000 1.246 591 Q HN 0.304 nan 8.270 nan 0.000 0.410 592 P HA -0.119 nan 4.420 nan 0.000 0.264 592 P C 0.320 177.553 177.300 -0.110 0.000 1.193 592 P CA 0.071 63.129 63.100 -0.070 0.000 0.763 592 P CB 0.754 32.421 31.700 -0.054 0.000 0.810 593 V N 3.951 123.798 119.914 -0.112 0.000 2.469 593 V HA -0.282 3.441 4.120 -0.661 0.000 0.251 593 V C 1.905 177.882 176.094 -0.196 0.000 1.064 593 V CA 2.666 64.851 62.300 -0.191 0.000 1.066 593 V CB -1.121 30.644 31.823 -0.097 0.000 0.667 593 V HN 0.666 nan 8.190 nan 0.000 0.461 594 A N -0.666 122.106 122.820 -0.081 0.000 2.168 594 A HA 0.198 4.121 4.320 -0.661 0.000 0.215 594 A C 2.236 179.774 177.584 -0.078 0.000 1.152 594 A CA 1.381 53.388 52.037 -0.050 0.000 0.716 594 A CB -0.565 18.428 19.000 -0.012 0.000 0.794 594 A HN 0.802 nan 8.150 nan 0.000 0.465 595 A N -0.287 122.469 122.820 -0.107 0.000 2.167 595 A HA 0.170 4.093 4.320 -0.661 0.000 0.214 595 A C 1.846 179.351 177.584 -0.131 0.000 1.151 595 A CA 0.785 52.765 52.037 -0.096 0.000 0.735 595 A CB -0.475 18.477 19.000 -0.081 0.000 0.802 595 A HN 0.504 nan 8.150 nan 0.000 0.467 596 I N -0.833 119.591 120.570 -0.244 0.000 2.233 596 I HA -0.025 3.749 4.170 -0.661 0.000 0.243 596 I C 0.577 176.609 176.117 -0.142 0.000 1.093 596 I CA 1.011 62.131 61.300 -0.300 0.000 1.380 596 I CB 0.145 37.678 38.000 -0.777 0.000 1.067 596 I HN 0.298 nan 8.210 nan 0.000 0.413 597 D N -0.946 119.388 120.400 -0.110 0.000 2.734 597 D HA 0.017 4.261 4.640 -0.661 0.000 0.224 597 D C 0.443 176.756 176.300 0.020 0.000 1.222 597 D CA 0.209 54.214 54.000 0.008 0.000 0.761 597 D CB 1.485 42.325 40.800 0.066 0.000 1.569 597 D HN 0.013 nan 8.370 nan 0.000 0.477 598 S N 2.515 118.242 115.700 0.045 0.000 2.442 598 S HA -0.163 3.910 4.470 -0.661 0.000 0.236 598 S C 1.116 175.750 174.600 0.057 0.000 1.007 598 S CA 0.979 59.206 58.200 0.045 0.000 0.965 598 S CB -0.022 63.206 63.200 0.047 0.000 0.773 598 S HN 0.441 nan 8.310 nan 0.000 0.504 599 N N -0.234 118.508 118.700 0.070 0.000 2.204 599 N HA 0.304 4.648 4.740 -0.661 0.000 0.219 599 N C 0.495 175.999 175.510 -0.011 0.000 1.151 599 N CA -0.525 52.576 53.050 0.084 0.000 0.867 599 N CB -0.506 38.097 38.487 0.193 0.000 1.043 599 N HN 0.337 nan 8.380 nan 0.000 0.516 600 F N 1.126 120.890 119.950 -0.310 0.000 2.250 600 F HA -0.025 4.109 4.527 -0.655 0.000 0.301 600 F C 1.628 177.407 175.800 -0.034 0.000 1.077 600 F CA 1.304 58.985 58.000 -0.531 0.000 1.348 600 F CB 0.131 38.929 39.000 -0.336 0.000 1.040 600 F HN 0.125 nan 8.300 nan 0.000 0.509 601 A N -1.096 121.751 122.820 0.046 0.000 2.460 601 A HA 0.319 4.242 4.320 -0.661 0.000 0.258 601 A C 0.808 178.262 177.584 -0.216 0.000 1.300 601 A CA 0.257 52.255 52.037 -0.066 0.000 0.913 601 A CB -0.507 18.495 19.000 0.004 0.000 1.031 601 A HN 0.178 nan 8.150 nan 0.000 0.512 602 S N -1.169 114.473 115.700 -0.097 0.000 2.541 602 S HA 0.503 4.577 4.470 -0.661 0.000 0.283 602 S C 0.596 175.197 174.600 0.002 0.000 1.196 602 S CA -0.565 57.581 58.200 -0.089 0.000 1.062 602 S CB 0.041 63.269 63.200 0.046 0.000 1.009 602 S HN 0.258 nan 8.310 nan 0.000 0.502 603 F N 2.631 122.593 119.950 0.019 0.000 2.287 603 F HA -0.088 4.035 4.527 -0.673 0.000 0.301 603 F C 2.756 178.620 175.800 0.107 0.000 1.069 603 F CA 1.686 59.721 58.000 0.058 0.000 1.372 603 F CB -1.141 37.876 39.000 0.027 0.000 1.056 603 F HN 0.762 nan 8.300 nan 0.000 0.523 604 T N -3.852 110.858 114.554 0.261 0.000 3.113 604 T HA -0.077 3.877 4.350 -0.661 0.000 0.256 604 T C 0.599 175.411 174.700 0.187 0.000 1.131 604 T CA -0.048 62.164 62.100 0.187 0.000 1.074 604 T CB -0.866 68.085 68.868 0.138 0.000 0.944 604 T HN 0.135 nan 8.240 nan 0.000 0.516 605 Y N 3.954 124.314 120.300 0.100 0.000 2.411 605 Y HA 0.361 4.511 4.550 -0.667 0.000 0.333 605 Y C 0.355 176.273 175.900 0.030 0.000 1.186 605 Y CA -0.675 57.461 58.100 0.060 0.000 1.381 605 Y CB 0.718 39.207 38.460 0.047 0.000 1.273 605 Y HN 0.190 nan 8.280 nan 0.000 0.546 606 T N 6.533 120.660 114.554 -0.711 0.000 2.929 606 T HA 0.271 4.225 4.350 -0.661 0.000 0.331 606 T C -2.012 172.191 174.700 -0.829 0.000 1.120 606 T CA -2.047 59.722 62.100 -0.551 0.000 0.973 606 T CB 1.116 69.789 68.868 -0.325 0.000 1.036 606 T HN 0.540 nan 8.240 nan 0.000 0.502 607 P HA -0.107 nan 4.420 nan 0.000 0.222 607 P C 1.208 178.466 177.300 -0.071 0.000 1.147 607 P CA 0.672 63.585 63.100 -0.311 0.000 0.790 607 P CB 0.181 31.677 31.700 -0.340 0.000 0.780 608 R N -0.255 120.161 120.500 -0.140 0.000 2.293 608 R HA -0.010 3.933 4.340 -0.661 0.000 0.219 608 R C 2.330 178.573 176.300 -0.096 0.000 1.091 608 R CA 0.948 56.993 56.100 -0.091 0.000 1.004 608 R CB -0.601 29.632 30.300 -0.112 0.000 0.865 608 R HN 0.208 nan 8.270 nan 0.000 0.469 609 S N 0.779 116.390 115.700 -0.149 0.000 2.402 609 S HA -0.057 4.017 4.470 -0.661 0.000 0.229 609 S C 0.648 175.244 174.600 -0.006 0.000 1.021 609 S CA 0.213 58.354 58.200 -0.098 0.000 0.974 609 S CB -0.047 63.062 63.200 -0.152 0.000 0.800 609 S HN 0.127 nan 8.310 nan 0.000 0.484 610 L N 3.709 124.966 121.223 0.058 0.000 2.513 610 L HA 0.219 4.162 4.340 -0.661 0.000 0.272 610 L C -2.502 174.357 176.870 -0.018 0.000 1.187 610 L CA -1.888 53.004 54.840 0.087 0.000 0.895 610 L CB -0.222 41.947 42.059 0.184 0.000 1.147 610 L HN -0.072 nan 8.230 nan 0.000 0.483 611 P HA -0.008 nan 4.420 nan 0.000 0.266 611 P C 0.348 177.606 177.300 -0.070 0.000 1.195 611 P CA 0.057 63.134 63.100 -0.037 0.000 0.768 611 P CB 0.513 32.199 31.700 -0.024 0.000 0.838 612 E N 1.392 121.561 120.200 -0.052 0.000 2.160 612 E HA -0.249 3.705 4.350 -0.661 0.000 0.195 612 E C 0.747 177.333 176.600 -0.022 0.000 0.991 612 E CA 1.270 57.652 56.400 -0.030 0.000 0.810 612 E CB -0.023 29.694 29.700 0.028 0.000 0.742 612 E HN 0.412 nan 8.360 nan 0.000 0.466 613 D N 0.313 120.696 120.400 -0.029 0.000 2.312 613 D HA -0.095 4.148 4.640 -0.661 0.000 0.211 613 D C 0.696 176.971 176.300 -0.042 0.000 0.964 613 D CA 0.667 54.649 54.000 -0.030 0.000 0.877 613 D CB -0.024 40.761 40.800 -0.025 0.000 0.924 613 D HN 0.185 nan 8.370 nan 0.000 0.515 614 D N -1.123 119.240 120.400 -0.061 0.000 2.339 614 D HA -0.021 4.222 4.640 -0.661 0.000 0.217 614 D C 1.969 178.206 176.300 -0.106 0.000 1.050 614 D CA 0.439 54.398 54.000 -0.069 0.000 0.856 614 D CB 0.151 40.914 40.800 -0.061 0.000 0.922 614 D HN 0.270 nan 8.370 nan 0.000 0.518 615 T N -2.299 112.157 114.554 -0.163 0.000 2.851 615 T HA -0.047 3.906 4.350 -0.661 0.000 0.262 615 T C 2.119 176.846 174.700 0.045 0.000 1.043 615 T CA 0.791 62.680 62.100 -0.352 0.000 1.140 615 T CB -0.248 68.257 68.868 -0.605 0.000 0.872 615 T HN -0.133 nan 8.240 nan 0.000 0.446 616 S N 1.601 117.357 115.700 0.094 0.000 2.370 616 S HA -0.065 4.009 4.470 -0.661 0.000 0.226 616 S C 1.986 176.662 174.600 0.127 0.000 1.033 616 S CA 1.592 59.867 58.200 0.124 0.000 1.011 616 S CB -0.522 62.675 63.200 -0.004 0.000 0.852 616 S HN 0.388 nan 8.310 nan 0.000 0.457 617 M N 2.359 121.993 119.600 0.058 0.000 2.175 617 M HA 0.109 4.193 4.480 -0.661 0.000 0.264 617 M C 1.997 178.333 176.300 0.061 0.000 1.063 617 M CA 1.305 56.627 55.300 0.037 0.000 1.119 617 M CB -1.080 31.514 32.600 -0.010 0.000 1.377 617 M HN 0.234 nan 8.290 nan 0.000 0.415 618 A N 0.370 123.242 122.820 0.087 0.000 1.933 618 A HA -0.128 3.796 4.320 -0.661 0.000 0.218 618 A C 2.078 179.848 177.584 0.309 0.000 1.175 618 A CA 1.649 53.777 52.037 0.152 0.000 0.628 618 A CB -0.943 18.225 19.000 0.280 0.000 0.814 618 A HN 0.527 nan 8.150 nan 0.000 0.444 619 I N 0.055 120.893 120.570 0.447 0.000 2.142 619 I HA -0.235 3.539 4.170 -0.661 0.000 0.240 619 I C 2.513 178.816 176.117 0.310 0.000 1.078 619 I CA 1.341 62.954 61.300 0.523 0.000 1.343 619 I CB -1.344 37.004 38.000 0.580 0.000 1.046 619 I HN 0.317 nan 8.210 nan 0.000 0.405 620 L N 0.017 121.367 121.223 0.212 0.000 2.079 620 L HA -0.213 3.730 4.340 -0.661 0.000 0.210 620 L C 2.631 179.525 176.870 0.041 0.000 1.081 620 L CA 1.160 56.073 54.840 0.122 0.000 0.752 620 L CB -0.685 41.423 42.059 0.081 0.000 0.896 620 L HN 0.190 nan 8.230 nan 0.000 0.433 621 S N -0.173 115.532 115.700 0.008 0.000 2.359 621 S HA -0.201 3.873 4.470 -0.661 0.000 0.224 621 S C 1.997 176.523 174.600 -0.123 0.000 1.035 621 S CA 1.572 59.731 58.200 -0.068 0.000 1.018 621 S CB -0.241 62.884 63.200 -0.125 0.000 0.876 621 S HN 0.331 nan 8.310 nan 0.000 0.448 622 M N 0.659 120.162 119.600 -0.163 0.000 2.086 622 M HA -0.051 4.033 4.480 -0.661 0.000 0.261 622 M C 2.084 178.199 176.300 -0.308 0.000 1.067 622 M CA 1.344 56.414 55.300 -0.384 0.000 1.116 622 M CB -0.627 31.716 32.600 -0.428 0.000 1.348 622 M HN 0.244 nan 8.290 nan 0.000 0.407 623 L N -0.162 120.938 121.223 -0.205 0.000 2.083 623 L HA -0.247 3.696 4.340 -0.661 0.000 0.209 623 L C 2.677 179.474 176.870 -0.121 0.000 1.083 623 L CA 1.199 55.964 54.840 -0.125 0.000 0.752 623 L CB -0.602 41.502 42.059 0.076 0.000 0.899 623 L HN 0.326 nan 8.230 nan 0.000 0.433 624 Q N 0.436 120.184 119.800 -0.087 0.000 2.050 624 Q HA -0.258 3.685 4.340 -0.661 0.000 0.202 624 Q C 1.722 177.646 176.000 -0.127 0.000 0.980 624 Q CA 2.120 57.873 55.803 -0.085 0.000 0.840 624 Q CB -0.271 28.434 28.738 -0.054 0.000 0.898 624 Q HN 0.384 nan 8.270 nan 0.000 0.424 625 D N -1.087 119.244 120.400 -0.115 0.000 2.219 625 D HA -0.089 4.155 4.640 -0.661 0.000 0.205 625 D C 1.339 177.557 176.300 -0.138 0.000 0.970 625 D CA 0.968 54.935 54.000 -0.055 0.000 0.851 625 D CB 0.055 40.904 40.800 0.081 0.000 0.943 625 D HN 0.367 nan 8.370 nan 0.000 0.488 626 M N -0.622 118.747 119.600 -0.385 0.000 2.618 626 M HA 0.090 4.173 4.480 -0.661 0.000 0.240 626 M C -0.018 175.764 176.300 -0.863 0.000 1.123 626 M CA 0.340 55.101 55.300 -0.899 0.000 1.060 626 M CB -0.195 31.497 32.600 -1.513 0.000 1.535 626 M HN -0.009 nan 8.290 nan 0.000 0.507 627 N N -2.108 116.316 118.700 -0.460 0.000 2.828 627 N HA -0.217 4.126 4.740 -0.661 0.000 0.248 627 N C 0.293 175.661 175.510 -0.237 0.000 1.044 627 N CA 0.589 53.466 53.050 -0.287 0.000 0.851 627 N CB -1.538 36.821 38.487 -0.214 0.000 1.136 627 N HN 0.244 nan 8.380 nan 0.000 0.572 628 F N 0.416 120.251 119.950 -0.192 0.000 2.293 628 F HA 0.102 4.229 4.527 -0.667 0.000 0.300 628 F C 2.155 177.868 175.800 -0.146 0.000 1.086 628 F CA 0.531 58.379 58.000 -0.253 0.000 1.375 628 F CB -0.290 38.395 39.000 -0.524 0.000 1.045 628 F HN 0.195 nan 8.300 nan 0.000 0.516 629 I N -0.172 120.452 120.570 0.090 0.000 2.163 629 I HA -0.302 3.472 4.170 -0.661 0.000 0.240 629 I C 2.135 178.292 176.117 0.067 0.000 1.081 629 I CA 1.205 62.560 61.300 0.091 0.000 1.353 629 I CB -0.505 37.527 38.000 0.052 0.000 1.054 629 I HN 0.078 nan 8.210 nan 0.000 0.407 630 N N 1.031 119.736 118.700 0.008 0.000 2.106 630 N HA -0.190 4.154 4.740 -0.661 0.000 0.188 630 N C 1.679 177.161 175.510 -0.048 0.000 1.029 630 N CA 1.390 54.429 53.050 -0.018 0.000 0.848 630 N CB -0.721 37.739 38.487 -0.045 0.000 1.007 630 N HN 0.297 nan 8.380 nan 0.000 0.423 631 N N 0.038 118.670 118.700 -0.114 0.000 2.120 631 N HA -0.137 4.207 4.740 -0.661 0.000 0.188 631 N C 0.642 175.885 175.510 -0.444 0.000 1.024 631 N CA 1.250 54.117 53.050 -0.305 0.000 0.852 631 N CB -0.143 38.088 38.487 -0.426 0.000 1.003 631 N HN 0.242 nan 8.380 nan 0.000 0.424 632 Y N 0.524 120.881 120.300 0.095 0.000 2.485 632 Y HA 0.339 4.494 4.550 -0.658 0.000 0.260 632 Y C 0.217 176.358 175.900 0.401 0.000 1.173 632 Y CA -0.228 58.010 58.100 0.230 0.000 1.252 632 Y CB 0.306 38.968 38.460 0.336 0.000 1.123 632 Y HN -0.169 nan 8.280 nan 0.000 0.524 633 K N 0.397 120.962 120.400 0.276 0.000 3.156 633 K HA -0.189 3.734 4.320 -0.661 0.000 0.266 633 K C -0.514 176.171 176.600 0.142 0.000 0.966 633 K CA 0.386 56.779 56.287 0.177 0.000 0.719 633 K CB -1.717 30.870 32.500 0.145 0.000 1.333 633 K HN 0.272 nan 8.250 nan 0.000 0.468 634 I N 1.037 121.740 120.570 0.223 0.000 2.588 634 I HA -0.020 3.753 4.170 -0.661 0.000 0.283 634 I C 1.139 177.269 176.117 0.021 0.000 1.119 634 I CA -0.371 61.034 61.300 0.175 0.000 1.419 634 I CB 0.386 38.520 38.000 0.223 0.000 1.394 634 I HN 0.144 nan 8.210 nan 0.000 0.562 635 D N 4.383 124.755 120.400 -0.047 0.000 2.417 635 D HA 0.055 4.298 4.640 -0.661 0.000 0.250 635 D C 1.004 177.297 176.300 -0.013 0.000 1.166 635 D CA -0.089 53.880 54.000 -0.052 0.000 0.881 635 D CB 0.977 41.735 40.800 -0.071 0.000 1.164 635 D HN 0.538 nan 8.370 nan 0.000 0.467 636 C N 5.000 124.289 119.300 -0.020 0.000 2.413 636 C HA -0.085 3.979 4.460 -0.661 0.000 0.277 636 C C -0.409 174.573 174.990 -0.013 0.000 1.228 636 C CA 0.499 59.502 59.018 -0.024 0.000 1.731 636 C CB -1.240 26.461 27.740 -0.065 0.000 2.042 636 C HN 0.742 nan 8.230 nan 0.000 0.468 637 P HA -0.088 nan 4.420 nan 0.000 0.215 637 P C 1.528 178.925 177.300 0.161 0.000 1.153 637 P CA 1.969 65.128 63.100 0.098 0.000 0.853 637 P CB -0.280 31.486 31.700 0.111 0.000 0.788 638 T N -0.148 114.447 114.554 0.068 0.000 2.777 638 T HA -0.127 3.827 4.350 -0.661 0.000 0.266 638 T C 1.661 176.417 174.700 0.094 0.000 1.040 638 T CA 0.913 63.041 62.100 0.046 0.000 1.141 638 T CB -0.930 67.925 68.868 -0.021 0.000 0.868 638 T HN -0.019 nan 8.240 nan 0.000 0.444 639 L N 1.518 122.787 121.223 0.077 0.000 2.083 639 L HA 0.088 4.031 4.340 -0.661 0.000 0.209 639 L C 2.577 179.568 176.870 0.201 0.000 1.083 639 L CA 1.741 56.657 54.840 0.126 0.000 0.752 639 L CB -1.186 40.933 42.059 0.100 0.000 0.899 639 L HN 0.232 nan 8.230 nan 0.000 0.433 640 A N -0.536 122.378 122.820 0.157 0.000 1.902 640 A HA -0.196 3.728 4.320 -0.661 0.000 0.217 640 A C 2.399 180.131 177.584 0.247 0.000 1.181 640 A CA 1.581 53.714 52.037 0.161 0.000 0.623 640 A CB -0.484 18.530 19.000 0.023 0.000 0.818 640 A HN 0.477 nan 8.150 nan 0.000 0.443 641 R N -1.831 118.853 120.500 0.306 0.000 2.083 641 R HA -0.150 3.794 4.340 -0.661 0.000 0.237 641 R C 2.062 178.419 176.300 0.095 0.000 1.137 641 R CA 1.688 57.882 56.100 0.157 0.000 0.951 641 R CB -0.632 29.681 30.300 0.022 0.000 0.851 641 R HN 0.614 nan 8.270 nan 0.000 0.434 642 F N 1.173 121.117 119.950 -0.010 0.000 2.095 642 F HA -0.273 3.852 4.527 -0.669 0.000 0.298 642 F C 2.307 178.090 175.800 -0.028 0.000 1.104 642 F CA 1.376 59.350 58.000 -0.043 0.000 1.232 642 F CB -0.430 38.529 39.000 -0.067 0.000 0.987 642 F HN -0.021 nan 8.300 nan 0.000 0.475 643 C N 0.792 120.154 119.300 0.104 0.000 2.413 643 C HA -0.166 3.897 4.460 -0.661 0.000 0.276 643 C C 2.815 177.667 174.990 -0.230 0.000 1.248 643 C CA 1.168 60.171 59.018 -0.026 0.000 1.742 643 C CB -1.453 26.371 27.740 0.139 0.000 2.017 643 C HN 0.535 nan 8.230 nan 0.000 0.481 644 L N -0.368 120.769 121.223 -0.144 0.000 2.141 644 L HA -0.138 3.805 4.340 -0.661 0.000 0.209 644 L C 2.776 179.498 176.870 -0.247 0.000 1.094 644 L CA 1.093 55.819 54.840 -0.191 0.000 0.763 644 L CB -0.546 41.471 42.059 -0.071 0.000 0.908 644 L HN 0.345 nan 8.230 nan 0.000 0.437 645 M N -0.821 118.632 119.600 -0.244 0.000 2.132 645 M HA -0.138 3.946 4.480 -0.661 0.000 0.263 645 M C 2.414 178.522 176.300 -0.320 0.000 1.065 645 M CA 1.355 56.501 55.300 -0.255 0.000 1.122 645 M CB -0.635 31.825 32.600 -0.233 0.000 1.365 645 M HN 0.105 nan 8.290 nan 0.000 0.411 646 V N 0.624 120.261 119.914 -0.463 0.000 2.287 646 V HA -0.302 3.421 4.120 -0.661 0.000 0.248 646 V C 2.465 178.415 176.094 -0.240 0.000 1.053 646 V CA 1.957 64.034 62.300 -0.372 0.000 1.027 646 V CB -0.821 30.729 31.823 -0.455 0.000 0.646 646 V HN 0.479 nan 8.190 nan 0.000 0.447 647 K N 0.551 120.604 120.400 -0.578 0.000 2.032 647 K HA -0.271 3.652 4.320 -0.661 0.000 0.209 647 K C 2.260 178.674 176.600 -0.310 0.000 1.048 647 K CA 2.134 57.907 56.287 -0.857 0.000 0.927 647 K CB -0.234 31.579 32.500 -1.145 0.000 0.712 647 K HN 0.409 nan 8.250 nan 0.000 0.441 648 K N -0.402 119.850 120.400 -0.248 0.000 2.362 648 K HA -0.060 3.863 4.320 -0.661 0.000 0.200 648 K C 1.593 178.153 176.600 -0.066 0.000 1.046 648 K CA 1.237 57.449 56.287 -0.125 0.000 0.952 648 K CB -0.087 32.336 32.500 -0.128 0.000 0.753 648 K HN 0.315 nan 8.250 nan 0.000 0.466 649 G N -0.156 108.594 108.800 -0.084 0.000 2.920 649 G HA2 -0.064 3.500 3.960 -0.661 0.000 0.208 649 G HA3 -0.064 3.500 3.960 -0.661 0.000 0.208 649 G C -0.300 174.486 174.900 -0.189 0.000 1.159 649 G CA -0.036 44.981 45.100 -0.139 0.000 0.784 649 G HN 0.167 nan 8.290 nan 0.000 0.535 650 Y N 0.509 120.820 120.300 0.018 0.000 2.323 650 Y HA 0.492 4.639 4.550 -0.672 0.000 0.331 650 Y C 1.263 177.210 175.900 0.078 0.000 1.092 650 Y CA -0.943 57.210 58.100 0.088 0.000 1.150 650 Y CB 1.199 39.762 38.460 0.173 0.000 1.200 650 Y HN -0.086 nan 8.280 nan 0.000 0.472 651 R N 0.392 121.024 120.500 0.219 0.000 2.650 651 R HA 0.126 4.070 4.340 -0.661 0.000 0.232 651 R C -0.580 175.828 176.300 0.180 0.000 1.247 651 R CA -0.539 55.661 56.100 0.167 0.000 1.061 651 R CB 0.206 30.591 30.300 0.142 0.000 1.279 651 R HN 0.546 nan 8.270 nan 0.000 0.549 652 D N 0.960 121.435 120.400 0.126 0.000 3.010 652 D HA 0.236 4.480 4.640 -0.661 0.000 0.347 652 D C -2.150 174.199 176.300 0.081 0.000 1.340 652 D CA -1.688 52.371 54.000 0.098 0.000 0.858 652 D CB 0.150 40.992 40.800 0.070 0.000 1.111 652 D HN 0.210 nan 8.370 nan 0.000 0.482 653 P HA 0.244 nan 4.420 nan 0.000 0.274 653 P C -2.102 175.220 177.300 0.037 0.000 1.256 653 P CA -1.059 62.092 63.100 0.086 0.000 0.795 653 P CB 0.793 32.580 31.700 0.145 0.000 1.038 654 P HA -0.126 nan 4.420 nan 0.000 0.216 654 P C 1.399 178.672 177.300 -0.045 0.000 1.153 654 P CA 1.415 64.502 63.100 -0.023 0.000 0.848 654 P CB -0.201 31.473 31.700 -0.043 0.000 0.787 655 Y N -1.319 118.831 120.300 -0.251 0.000 2.382 655 Y HA 0.139 4.290 4.550 -0.665 0.000 0.292 655 Y C 1.020 176.639 175.900 -0.468 0.000 1.151 655 Y CA 0.758 58.598 58.100 -0.434 0.000 1.198 655 Y CB -0.658 37.399 38.460 -0.671 0.000 1.195 655 Y HN -0.088 nan 8.280 nan 0.000 0.530 656 H N 1.835 120.755 119.070 -0.250 0.000 3.319 656 H HA 0.163 4.310 4.556 -0.682 0.000 0.213 656 H C -0.705 174.591 175.328 -0.054 0.000 1.782 656 H CA -0.097 55.753 56.048 -0.330 0.000 1.339 656 H CB -0.997 28.370 29.762 -0.659 0.000 1.651 656 H HN 0.408 nan 8.280 nan 0.000 0.622 657 N N -1.715 116.962 118.700 -0.038 0.000 2.890 657 N HA -0.015 4.328 4.740 -0.661 0.000 0.317 657 N C 0.804 176.220 175.510 -0.157 0.000 1.355 657 N CA -1.154 51.939 53.050 0.072 0.000 0.803 657 N CB 0.248 38.749 38.487 0.023 0.000 1.465 657 N HN 0.314 nan 8.380 nan 0.000 0.591 658 W N 0.173 121.292 121.300 -0.301 0.000 2.374 658 W HA -0.132 4.156 4.660 -0.621 0.000 0.288 658 W C 0.513 176.836 176.519 -0.326 0.000 1.218 658 W CA 1.009 58.028 57.345 -0.543 0.000 1.245 658 W CB -0.002 29.303 29.460 -0.259 0.000 1.126 658 W HN 0.340 nan 8.180 nan 0.000 0.545 659 M N 0.155 119.509 119.600 -0.410 0.000 2.213 659 M HA -0.190 3.893 4.480 -0.661 0.000 0.263 659 M C 1.942 177.992 176.300 -0.416 0.000 1.062 659 M CA 1.919 56.966 55.300 -0.421 0.000 1.105 659 M CB -1.967 30.513 32.600 -0.200 0.000 1.385 659 M HN 0.193 nan 8.290 nan 0.000 0.417 660 H N 0.742 119.490 119.070 -0.537 0.000 2.326 660 H HA 0.026 4.267 4.556 -0.524 0.000 0.301 660 H C 1.899 176.935 175.328 -0.487 0.000 1.081 660 H CA 2.433 58.140 56.048 -0.569 0.000 1.334 660 H CB -0.072 29.204 29.762 -0.810 0.000 1.385 660 H HN 0.258 nan 8.280 nan 0.000 0.504 661 A N 0.123 122.451 122.820 -0.821 0.000 1.902 661 A HA -0.139 3.784 4.320 -0.661 0.000 0.217 661 A C 2.379 179.471 177.584 -0.820 0.000 1.181 661 A CA 1.515 53.084 52.037 -0.779 0.000 0.623 661 A CB -1.245 17.245 19.000 -0.850 0.000 0.818 661 A HN 0.571 nan 8.150 nan 0.000 0.443 662 F N 2.038 121.213 119.950 -1.290 0.000 2.113 662 F HA -0.163 3.983 4.527 -0.635 0.000 0.297 662 F C 2.739 178.261 175.800 -0.464 0.000 1.103 662 F CA 1.955 59.320 58.000 -1.059 0.000 1.248 662 F CB -0.615 37.721 39.000 -1.108 0.000 0.999 662 F HN 0.305 nan 8.300 nan 0.000 0.475 663 S N -0.332 115.058 115.700 -0.517 0.000 2.399 663 S HA -0.135 3.938 4.470 -0.661 0.000 0.231 663 S C 2.046 176.481 174.600 -0.275 0.000 1.022 663 S CA 1.311 59.289 58.200 -0.370 0.000 0.983 663 S CB -1.255 61.825 63.200 -0.200 0.000 0.803 663 S HN 0.213 nan 8.310 nan 0.000 0.480 664 V N 2.085 121.780 119.914 -0.365 0.000 2.307 664 V HA -0.131 3.593 4.120 -0.661 0.000 0.245 664 V C 2.898 178.882 176.094 -0.183 0.000 1.045 664 V CA 2.096 64.242 62.300 -0.258 0.000 1.024 664 V CB -1.159 30.434 31.823 -0.383 0.000 0.651 664 V HN 0.560 nan 8.190 nan 0.000 0.449 665 S N -1.135 114.359 115.700 -0.343 0.000 2.370 665 S HA -0.258 3.816 4.470 -0.661 0.000 0.226 665 S C 1.977 176.497 174.600 -0.133 0.000 1.033 665 S CA 1.636 59.578 58.200 -0.431 0.000 1.011 665 S CB -0.549 62.257 63.200 -0.656 0.000 0.852 665 S HN 0.737 nan 8.310 nan 0.000 0.457 666 H N -0.123 118.750 119.070 -0.328 0.000 2.353 666 H HA -0.090 4.061 4.556 -0.674 0.000 0.300 666 H C 2.058 177.431 175.328 0.074 0.000 1.090 666 H CA 1.522 57.472 56.048 -0.163 0.000 1.327 666 H CB -0.348 29.165 29.762 -0.414 0.000 1.383 666 H HN 0.441 nan 8.280 nan 0.000 0.508 667 F N 0.953 120.863 119.950 -0.068 0.000 2.171 667 F HA -0.185 3.935 4.527 -0.679 0.000 0.300 667 F C 2.985 178.791 175.800 0.011 0.000 1.090 667 F CA 1.339 59.327 58.000 -0.019 0.000 1.293 667 F CB -0.975 38.048 39.000 0.037 0.000 1.013 667 F HN 0.285 nan 8.300 nan 0.000 0.486 668 C N -0.051 119.345 119.300 0.159 0.000 2.401 668 C HA -0.279 3.784 4.460 -0.661 0.000 0.276 668 C C 2.736 177.826 174.990 0.166 0.000 1.233 668 C CA 1.643 60.766 59.018 0.177 0.000 1.753 668 C CB -1.657 26.247 27.740 0.273 0.000 2.029 668 C HN 0.646 nan 8.230 nan 0.000 0.478 669 Y N 1.203 121.538 120.300 0.058 0.000 2.181 669 Y HA -0.058 4.088 4.550 -0.673 0.000 0.288 669 Y C 2.162 177.947 175.900 -0.191 0.000 1.146 669 Y CA 1.821 59.902 58.100 -0.031 0.000 1.164 669 Y CB -0.661 37.764 38.460 -0.058 0.000 0.982 669 Y HN 0.319 nan 8.280 nan 0.000 0.515 670 L N -0.521 120.403 121.223 -0.497 0.000 2.042 670 L HA -0.287 3.656 4.340 -0.661 0.000 0.210 670 L C 2.511 179.003 176.870 -0.631 0.000 1.076 670 L CA 1.569 55.982 54.840 -0.712 0.000 0.749 670 L CB -0.756 40.887 42.059 -0.693 0.000 0.893 670 L HN 0.318 nan 8.230 nan 0.000 0.432 671 L N -1.663 119.287 121.223 -0.456 0.000 2.027 671 L HA -0.268 3.675 4.340 -0.661 0.000 0.206 671 L C 2.631 179.338 176.870 -0.271 0.000 1.074 671 L CA 1.333 55.974 54.840 -0.330 0.000 0.745 671 L CB -0.674 41.222 42.059 -0.272 0.000 0.898 671 L HN 0.191 nan 8.230 nan 0.000 0.433 672 Y N 1.089 121.205 120.300 -0.308 0.000 2.165 672 Y HA -0.283 3.869 4.550 -0.664 0.000 0.286 672 Y C 2.513 178.207 175.900 -0.344 0.000 1.155 672 Y CA 1.643 59.591 58.100 -0.253 0.000 1.164 672 Y CB 0.032 38.384 38.460 -0.180 0.000 0.978 672 Y HN -0.036 nan 8.280 nan 0.000 0.513 673 K N 0.020 120.173 120.400 -0.412 0.000 2.228 673 K HA -0.035 3.888 4.320 -0.661 0.000 0.202 673 K C 1.241 177.569 176.600 -0.453 0.000 1.051 673 K CA 1.134 57.128 56.287 -0.489 0.000 0.960 673 K CB -0.246 31.881 32.500 -0.623 0.000 0.743 673 K HN 0.511 nan 8.250 nan 0.000 0.458 674 N N -0.015 118.395 118.700 -0.484 0.000 2.294 674 N HA 0.109 4.452 4.740 -0.661 0.000 0.186 674 N C 1.182 176.559 175.510 -0.222 0.000 1.107 674 N CA 0.217 53.027 53.050 -0.400 0.000 0.884 674 N CB 0.826 38.901 38.487 -0.686 0.000 1.030 674 N HN 0.087 nan 8.380 nan 0.000 0.482 675 L N 0.710 121.780 121.223 -0.255 0.000 2.858 675 L HA 0.242 4.186 4.340 -0.661 0.000 0.251 675 L C -0.537 176.258 176.870 -0.124 0.000 1.149 675 L CA 0.049 54.764 54.840 -0.208 0.000 0.955 675 L CB 0.080 41.861 42.059 -0.464 0.000 1.289 675 L HN -0.116 nan 8.230 nan 0.000 0.542 676 E N 0.165 120.269 120.200 -0.160 0.000 2.252 676 E HA -0.229 3.724 4.350 -0.661 0.000 0.218 676 E C 1.018 177.681 176.600 0.105 0.000 1.253 676 E CA 0.172 56.546 56.400 -0.044 0.000 0.705 676 E CB -1.802 27.938 29.700 0.066 0.000 1.172 676 E HN 0.425 nan 8.360 nan 0.000 0.369 677 L N -0.369 120.839 121.223 -0.024 0.000 2.187 677 L HA -0.210 3.734 4.340 -0.661 0.000 0.213 677 L C 2.568 179.581 176.870 0.238 0.000 1.100 677 L CA 2.043 56.946 54.840 0.105 0.000 0.765 677 L CB -0.872 41.226 42.059 0.065 0.000 0.904 677 L HN 0.569 nan 8.230 nan 0.000 0.437 678 T N -3.959 110.682 114.554 0.145 0.000 2.929 678 T HA -0.105 3.848 4.350 -0.661 0.000 0.271 678 T C 1.518 176.318 174.700 0.166 0.000 1.085 678 T CA 0.954 63.150 62.100 0.160 0.000 1.125 678 T CB -0.374 68.545 68.868 0.086 0.000 0.874 678 T HN 0.266 nan 8.240 nan 0.000 0.494 679 N N 0.376 119.189 118.700 0.188 0.000 2.550 679 N HA 0.075 4.419 4.740 -0.661 0.000 0.186 679 N C 0.570 176.031 175.510 -0.081 0.000 1.110 679 N CA 0.702 53.779 53.050 0.045 0.000 0.912 679 N CB -0.164 38.294 38.487 -0.048 0.000 0.968 679 N HN 0.643 nan 8.380 nan 0.000 0.448 680 Y N -0.782 119.552 120.300 0.057 0.000 2.652 680 Y HA 0.371 4.529 4.550 -0.654 0.000 0.275 680 Y C 0.669 176.581 175.900 0.020 0.000 1.133 680 Y CA -0.214 57.867 58.100 -0.032 0.000 1.246 680 Y CB 0.972 39.249 38.460 -0.305 0.000 1.334 680 Y HN -0.184 nan 8.280 nan 0.000 0.493 681 L N 0.419 121.815 121.223 0.288 0.000 2.333 681 L HA 0.402 4.346 4.340 -0.661 0.000 0.263 681 L C -0.584 176.498 176.870 0.354 0.000 1.014 681 L CA -1.103 53.928 54.840 0.318 0.000 0.820 681 L CB 2.353 44.578 42.059 0.275 0.000 1.352 681 L HN -0.018 nan 8.230 nan 0.000 0.421 682 E N 0.139 120.567 120.200 0.379 0.000 2.390 682 E HA -0.041 3.913 4.350 -0.661 0.000 0.261 682 E C -0.119 176.662 176.600 0.302 0.000 1.076 682 E CA -0.120 56.454 56.400 0.289 0.000 0.905 682 E CB 1.134 30.967 29.700 0.222 0.000 0.984 682 E HN 0.562 nan 8.360 nan 0.000 0.427 683 D N 1.973 122.559 120.400 0.309 0.000 2.133 683 D HA -0.218 4.025 4.640 -0.661 0.000 0.195 683 D C 1.559 178.118 176.300 0.432 0.000 0.997 683 D CA 1.090 55.345 54.000 0.424 0.000 0.840 683 D CB 0.053 41.092 40.800 0.399 0.000 0.947 683 D HN 0.531 nan 8.370 nan 0.000 0.452 684 I N 0.064 120.835 120.570 0.335 0.000 2.394 684 I HA -0.196 3.578 4.170 -0.661 0.000 0.251 684 I C 1.857 178.046 176.117 0.120 0.000 1.136 684 I CA 1.160 62.582 61.300 0.204 0.000 1.425 684 I CB -0.050 38.019 38.000 0.114 0.000 1.079 684 I HN 0.102 nan 8.210 nan 0.000 0.425 685 E N 0.738 121.042 120.200 0.174 0.000 2.051 685 E HA -0.226 3.728 4.350 -0.661 0.000 0.192 685 E C 2.209 178.919 176.600 0.184 0.000 0.991 685 E CA 1.690 58.189 56.400 0.165 0.000 0.799 685 E CB -0.106 29.736 29.700 0.237 0.000 0.748 685 E HN 0.539 nan 8.360 nan 0.000 0.449 686 I N 0.546 121.281 120.570 0.276 0.000 2.226 686 I HA -0.250 3.523 4.170 -0.661 0.000 0.245 686 I C 2.320 178.612 176.117 0.292 0.000 1.100 686 I CA 0.727 62.243 61.300 0.360 0.000 1.374 686 I CB -0.245 38.072 38.000 0.529 0.000 1.057 686 I HN 0.102 nan 8.210 nan 0.000 0.413 687 F N 2.113 121.926 119.950 -0.229 0.000 2.102 687 F HA -0.174 3.957 4.527 -0.660 0.000 0.298 687 F C 2.498 178.165 175.800 -0.221 0.000 1.105 687 F CA 1.222 58.767 58.000 -0.759 0.000 1.239 687 F CB -0.818 37.546 39.000 -1.060 0.000 0.991 687 F HN 0.013 nan 8.300 nan 0.000 0.474 688 A N 0.305 123.012 122.820 -0.187 0.000 1.933 688 A HA -0.174 3.749 4.320 -0.661 0.000 0.218 688 A C 2.177 179.750 177.584 -0.019 0.000 1.175 688 A CA 1.669 53.587 52.037 -0.199 0.000 0.628 688 A CB -1.307 17.602 19.000 -0.151 0.000 0.814 688 A HN 0.460 nan 8.150 nan 0.000 0.444 689 L N -1.594 119.676 121.223 0.079 0.000 2.042 689 L HA -0.108 3.836 4.340 -0.661 0.000 0.210 689 L C 2.191 179.160 176.870 0.165 0.000 1.076 689 L CA 2.267 57.181 54.840 0.122 0.000 0.749 689 L CB -0.721 41.439 42.059 0.169 0.000 0.893 689 L HN 0.447 nan 8.230 nan 0.000 0.432 690 F N -0.520 119.498 119.950 0.113 0.000 2.113 690 F HA -0.198 3.968 4.527 -0.603 0.000 0.297 690 F C 2.237 178.129 175.800 0.154 0.000 1.103 690 F CA 1.490 59.592 58.000 0.170 0.000 1.248 690 F CB -0.091 39.088 39.000 0.297 0.000 0.999 690 F HN 0.008 nan 8.300 nan 0.000 0.475 691 I N -0.090 120.634 120.570 0.257 0.000 2.226 691 I HA -0.268 3.505 4.170 -0.661 0.000 0.245 691 I C 2.471 178.670 176.117 0.136 0.000 1.100 691 I CA 1.387 62.804 61.300 0.195 0.000 1.374 691 I CB -1.711 36.314 38.000 0.043 0.000 1.057 691 I HN 0.143 nan 8.210 nan 0.000 0.413 692 S N 0.262 116.016 115.700 0.090 0.000 2.368 692 S HA -0.183 3.891 4.470 -0.661 0.000 0.225 692 S C 2.270 176.941 174.600 0.119 0.000 1.030 692 S CA 1.405 59.674 58.200 0.116 0.000 0.999 692 S CB -0.453 62.797 63.200 0.083 0.000 0.844 692 S HN 0.461 nan 8.310 nan 0.000 0.459 693 C N 1.697 121.003 119.300 0.009 0.000 2.413 693 C HA -0.094 3.969 4.460 -0.661 0.000 0.276 693 C C 2.680 177.709 174.990 0.066 0.000 1.248 693 C CA 0.890 59.879 59.018 -0.049 0.000 1.742 693 C CB -1.319 26.287 27.740 -0.223 0.000 2.017 693 C HN 0.590 nan 8.230 nan 0.000 0.481 694 M N -0.626 118.960 119.600 -0.024 0.000 2.108 694 M HA -0.180 3.904 4.480 -0.661 0.000 0.261 694 M C 1.966 178.453 176.300 0.311 0.000 1.066 694 M CA 1.658 57.043 55.300 0.141 0.000 1.107 694 M CB -0.534 32.203 32.600 0.229 0.000 1.356 694 M HN 0.419 nan 8.290 nan 0.000 0.406 695 C N -0.351 119.104 119.300 0.259 0.000 2.791 695 C HA 0.056 4.120 4.460 -0.661 0.000 0.270 695 C C 2.391 177.474 174.990 0.155 0.000 1.257 695 C CA -0.147 58.999 59.018 0.213 0.000 1.699 695 C CB -1.722 26.122 27.740 0.172 0.000 1.904 695 C HN 0.567 nan 8.230 nan 0.000 0.603 696 H N -0.722 118.426 119.070 0.130 0.000 2.547 696 H HA 0.039 4.492 4.556 -0.171 0.000 0.272 696 H C -0.035 175.211 175.328 -0.137 0.000 0.989 696 H CA 0.954 57.043 56.048 0.068 0.000 1.214 696 H CB -0.188 29.612 29.762 0.064 0.000 1.389 696 H HN 0.319 nan 8.280 nan 0.000 0.577 697 D N 1.090 121.044 120.400 -0.743 0.000 2.623 697 D HA 0.211 4.454 4.640 -0.661 0.000 0.252 697 D C 0.118 176.012 176.300 -0.677 0.000 1.294 697 D CA -0.317 53.113 54.000 -0.951 0.000 0.824 697 D CB 0.454 41.072 40.800 -0.303 0.000 1.070 697 D HN 0.243 nan 8.370 nan 0.000 0.487 698 L N 0.959 121.822 121.223 -0.600 0.000 2.540 698 L HA -0.058 3.886 4.340 -0.661 0.000 0.276 698 L C 0.996 177.723 176.870 -0.238 0.000 1.212 698 L CA 0.606 54.999 54.840 -0.745 0.000 0.893 698 L CB 0.239 42.051 42.059 -0.413 0.000 1.138 698 L HN 0.063 nan 8.230 nan 0.000 0.491 699 D N 0.472 120.698 120.400 -0.289 0.000 3.041 699 D HA -0.263 3.981 4.640 -0.661 0.000 0.220 699 D C 0.228 176.643 176.300 0.192 0.000 1.157 699 D CA 0.885 54.889 54.000 0.007 0.000 0.876 699 D CB -1.254 39.593 40.800 0.079 0.000 1.107 699 D HN 0.678 nan 8.370 nan 0.000 0.422 700 H N -0.534 118.613 119.070 0.129 0.000 2.848 700 H HA 0.324 4.485 4.556 -0.657 0.000 0.341 700 H C 1.073 176.486 175.328 0.142 0.000 1.060 700 H CA 0.315 56.486 56.048 0.205 0.000 1.444 700 H CB 0.597 30.455 29.762 0.161 0.000 1.446 700 H HN -0.023 nan 8.280 nan 0.000 0.583 701 R N 2.831 123.394 120.500 0.106 0.000 2.466 701 R HA 0.207 4.151 4.340 -0.661 0.000 0.279 701 R C 1.147 177.563 176.300 0.194 0.000 0.976 701 R CA 0.500 56.680 56.100 0.134 0.000 1.081 701 R CB 0.460 30.786 30.300 0.044 0.000 1.215 701 R HN 0.952 nan 8.270 nan 0.000 0.546 702 G N 0.415 109.504 108.800 0.481 0.000 2.148 702 G HA2 -0.319 3.245 3.960 -0.661 0.000 0.254 702 G HA3 -0.319 3.245 3.960 -0.661 0.000 0.254 702 G C 0.230 175.245 174.900 0.192 0.000 0.981 702 G CA 0.720 46.032 45.100 0.353 0.000 0.670 702 G HN 0.456 nan 8.290 nan 0.000 0.528 703 T N -1.913 112.697 114.554 0.093 0.000 2.916 703 T HA 0.697 4.651 4.350 -0.661 0.000 0.292 703 T C 0.014 174.740 174.700 0.043 0.000 1.064 703 T CA -0.121 61.953 62.100 -0.044 0.000 1.011 703 T CB 2.229 70.908 68.868 -0.316 0.000 1.152 703 T HN 0.706 nan 8.240 nan 0.000 0.510 704 N N 0.845 119.588 118.700 0.071 0.000 2.566 704 N HA 0.333 4.676 4.740 -0.661 0.000 0.299 704 N C 0.642 176.206 175.510 0.090 0.000 1.277 704 N CA -0.864 52.233 53.050 0.079 0.000 0.965 704 N CB -0.201 38.315 38.487 0.047 0.000 1.142 704 N HN 0.479 nan 8.380 nan 0.000 0.596 705 N N -0.379 118.361 118.700 0.066 0.000 2.084 705 N HA -0.169 4.174 4.740 -0.661 0.000 0.190 705 N C 1.504 177.050 175.510 0.060 0.000 1.030 705 N CA 1.342 54.424 53.050 0.053 0.000 0.849 705 N CB -0.817 37.700 38.487 0.050 0.000 1.012 705 N HN 0.687 nan 8.380 nan 0.000 0.423 706 S N 0.303 116.041 115.700 0.064 0.000 2.372 706 S HA -0.189 3.884 4.470 -0.661 0.000 0.227 706 S C 1.843 176.487 174.600 0.074 0.000 1.044 706 S CA 1.060 59.294 58.200 0.056 0.000 1.050 706 S CB -0.520 62.710 63.200 0.050 0.000 0.901 706 S HN 0.346 nan 8.310 nan 0.000 0.447 707 F N 2.132 122.067 119.950 -0.026 0.000 2.234 707 F HA -0.010 4.121 4.527 -0.661 0.000 0.299 707 F C 2.532 178.315 175.800 -0.028 0.000 1.087 707 F CA 1.517 59.504 58.000 -0.022 0.000 1.340 707 F CB -0.392 38.598 39.000 -0.016 0.000 1.031 707 F HN 0.232 nan 8.300 nan 0.000 0.500 708 Q N 0.027 119.864 119.800 0.061 0.000 2.084 708 Q HA -0.141 3.803 4.340 -0.661 0.000 0.202 708 Q C 2.566 178.484 176.000 -0.135 0.000 0.978 708 Q CA 1.751 57.527 55.803 -0.046 0.000 0.844 708 Q CB -1.132 27.605 28.738 -0.002 0.000 0.898 708 Q HN 0.375 nan 8.270 nan 0.000 0.426 709 V N 1.304 121.160 119.914 -0.097 0.000 2.244 709 V HA -0.220 3.503 4.120 -0.661 0.000 0.244 709 V C 2.436 178.439 176.094 -0.152 0.000 1.042 709 V CA 1.788 64.030 62.300 -0.095 0.000 1.006 709 V CB -1.242 30.552 31.823 -0.048 0.000 0.641 709 V HN 0.337 nan 8.190 nan 0.000 0.446 710 A N 0.748 123.454 122.820 -0.189 0.000 1.948 710 A HA -0.233 3.691 4.320 -0.661 0.000 0.220 710 A C 2.418 179.816 177.584 -0.311 0.000 1.177 710 A CA 2.517 54.422 52.037 -0.220 0.000 0.636 710 A CB -0.725 18.157 19.000 -0.197 0.000 0.815 710 A HN 0.715 nan 8.150 nan 0.000 0.449 711 S N -1.598 113.799 115.700 -0.505 0.000 2.593 711 S HA 0.114 4.187 4.470 -0.661 0.000 0.217 711 S C 0.626 175.069 174.600 -0.262 0.000 0.966 711 S CA 0.593 58.496 58.200 -0.495 0.000 0.914 711 S CB -0.369 62.293 63.200 -0.896 0.000 0.776 711 S HN 0.494 nan 8.310 nan 0.000 0.523 712 K N 2.004 122.280 120.400 -0.207 0.000 3.148 712 K HA -0.141 3.782 4.320 -0.661 0.000 0.267 712 K C 0.097 176.625 176.600 -0.121 0.000 0.996 712 K CA 0.586 56.792 56.287 -0.134 0.000 0.737 712 K CB -2.460 29.976 32.500 -0.106 0.000 1.308 712 K HN 0.794 nan 8.250 nan 0.000 0.470 713 S N -1.197 114.424 115.700 -0.130 0.000 2.600 713 S HA 0.184 4.258 4.470 -0.661 0.000 0.265 713 S C 1.362 175.899 174.600 -0.105 0.000 1.325 713 S CA -0.306 57.833 58.200 -0.103 0.000 1.002 713 S CB 1.906 65.055 63.200 -0.085 0.000 0.921 713 S HN 0.254 nan 8.310 nan 0.000 0.554 714 V N 2.194 122.045 119.914 -0.106 0.000 2.332 714 V HA -0.141 3.583 4.120 -0.661 0.000 0.248 714 V C 2.029 178.020 176.094 -0.172 0.000 1.055 714 V CA 2.002 64.227 62.300 -0.126 0.000 1.038 714 V CB -1.083 30.674 31.823 -0.111 0.000 0.651 714 V HN 0.859 nan 8.190 nan 0.000 0.450 715 L N 0.371 121.487 121.223 -0.178 0.000 2.042 715 L HA -0.125 3.819 4.340 -0.661 0.000 0.210 715 L C 2.873 179.674 176.870 -0.115 0.000 1.076 715 L CA 1.778 56.514 54.840 -0.175 0.000 0.749 715 L CB -1.029 40.929 42.059 -0.168 0.000 0.893 715 L HN 0.458 nan 8.230 nan 0.000 0.432 716 A N 0.080 122.847 122.820 -0.087 0.000 1.930 716 A HA -0.104 3.819 4.320 -0.661 0.000 0.217 716 A C 2.577 180.105 177.584 -0.093 0.000 1.175 716 A CA 1.496 53.498 52.037 -0.058 0.000 0.627 716 A CB -0.640 18.320 19.000 -0.066 0.000 0.815 716 A HN 0.386 nan 8.150 nan 0.000 0.443 717 A N -0.149 122.596 122.820 -0.125 0.000 1.948 717 A HA -0.107 3.817 4.320 -0.661 0.000 0.220 717 A C 2.150 179.625 177.584 -0.182 0.000 1.177 717 A CA 1.685 53.645 52.037 -0.129 0.000 0.636 717 A CB -0.554 18.372 19.000 -0.122 0.000 0.815 717 A HN 0.498 nan 8.150 nan 0.000 0.449 718 L N -3.290 117.739 121.223 -0.323 0.000 2.095 718 L HA -0.044 3.900 4.340 -0.661 0.000 0.204 718 L C 1.756 178.365 176.870 -0.434 0.000 1.080 718 L CA 1.045 55.552 54.840 -0.555 0.000 0.759 718 L CB -0.205 41.166 42.059 -1.146 0.000 0.914 718 L HN 0.494 nan 8.230 nan 0.000 0.439 719 Y N -1.949 118.343 120.300 -0.013 0.000 2.563 719 Y HA 0.098 4.255 4.550 -0.655 0.000 0.250 719 Y C 2.518 178.415 175.900 -0.005 0.000 1.126 719 Y CA -0.110 57.990 58.100 -0.000 0.000 1.231 719 Y CB -0.409 38.054 38.460 0.006 0.000 1.288 719 Y HN 0.079 nan 8.280 nan 0.000 0.537 720 S N 0.017 115.770 115.700 0.087 0.000 2.387 720 S HA -0.246 3.828 4.470 -0.661 0.000 0.230 720 S C 2.145 176.775 174.600 0.049 0.000 1.035 720 S CA 1.668 59.900 58.200 0.052 0.000 1.014 720 S CB -0.858 62.347 63.200 0.008 0.000 0.836 720 S HN 0.457 nan 8.310 nan 0.000 0.466 721 S N 1.050 116.778 115.700 0.046 0.000 2.442 721 S HA -0.016 4.058 4.470 -0.661 0.000 0.236 721 S C 1.587 176.218 174.600 0.052 0.000 1.007 721 S CA 1.094 59.318 58.200 0.040 0.000 0.965 721 S CB -0.392 62.827 63.200 0.032 0.000 0.773 721 S HN 0.576 nan 8.310 nan 0.000 0.504 722 E N 0.771 121.017 120.200 0.076 0.000 2.364 722 E HA 0.442 4.396 4.350 -0.661 0.000 0.196 722 E C 0.986 177.622 176.600 0.060 0.000 0.990 722 E CA 0.704 57.145 56.400 0.069 0.000 0.886 722 E CB 0.756 30.508 29.700 0.085 0.000 0.866 722 E HN 0.705 nan 8.360 nan 0.000 0.493 723 G N -0.224 108.617 108.800 0.067 0.000 2.710 723 G HA2 -0.170 3.393 3.960 -0.661 0.000 0.668 723 G HA3 -0.170 3.393 3.960 -0.661 0.000 0.668 723 G C -0.081 174.848 174.900 0.048 0.000 1.320 723 G CA -0.549 44.584 45.100 0.056 0.000 0.860 723 G HN 0.323 nan 8.290 nan 0.000 0.538 724 S N -1.809 113.919 115.700 0.047 0.000 3.550 724 S HA -0.222 3.852 4.470 -0.661 0.000 0.372 724 S C 1.876 176.478 174.600 0.003 0.000 0.966 724 S CA 1.259 59.479 58.200 0.033 0.000 1.229 724 S CB -1.455 61.758 63.200 0.022 0.000 0.917 724 S HN 1.876 nan 8.310 nan 0.000 0.496 725 V N 0.762 120.693 119.914 0.030 0.000 2.231 725 V HA -0.303 3.421 4.120 -0.661 0.000 0.248 725 V C 2.533 178.605 176.094 -0.036 0.000 1.054 725 V CA 2.321 64.654 62.300 0.055 0.000 1.015 725 V CB -0.418 31.448 31.823 0.073 0.000 0.638 725 V HN 0.647 nan 8.190 nan 0.000 0.444 726 M N -0.531 119.013 119.600 -0.094 0.000 2.117 726 M HA -0.155 3.929 4.480 -0.661 0.000 0.262 726 M C 2.174 178.166 176.300 -0.513 0.000 1.065 726 M CA 1.659 56.775 55.300 -0.306 0.000 1.114 726 M CB -1.345 31.108 32.600 -0.245 0.000 1.361 726 M HN 0.382 nan 8.290 nan 0.000 0.408 727 E N -0.271 119.838 120.200 -0.152 0.000 2.110 727 E HA -0.104 3.850 4.350 -0.661 0.000 0.193 727 E C 2.156 178.720 176.600 -0.061 0.000 0.988 727 E CA 0.970 57.382 56.400 0.020 0.000 0.804 727 E CB -0.233 29.530 29.700 0.104 0.000 0.745 727 E HN 0.399 nan 8.360 nan 0.000 0.458 728 R N -0.510 119.872 120.500 -0.196 0.000 2.081 728 R HA -0.164 3.780 4.340 -0.661 0.000 0.235 728 R C 2.276 178.352 176.300 -0.373 0.000 1.131 728 R CA 1.608 57.490 56.100 -0.363 0.000 0.960 728 R CB -0.368 29.465 30.300 -0.778 0.000 0.856 728 R HN 0.295 nan 8.270 nan 0.000 0.436 729 H N 0.144 118.948 119.070 -0.442 0.000 2.357 729 H HA -0.090 4.070 4.556 -0.661 0.000 0.301 729 H C 1.641 176.895 175.328 -0.123 0.000 1.082 729 H CA 2.139 58.073 56.048 -0.190 0.000 1.342 729 H CB -0.182 29.506 29.762 -0.124 0.000 1.389 729 H HN 0.377 nan 8.280 nan 0.000 0.511 730 H N -1.591 117.439 119.070 -0.067 0.000 2.289 730 H HA -0.183 3.993 4.556 -0.635 0.000 0.294 730 H C 2.013 177.290 175.328 -0.085 0.000 1.095 730 H CA 1.300 57.279 56.048 -0.114 0.000 1.256 730 H CB -0.432 29.340 29.762 0.016 0.000 1.359 730 H HN 0.372 nan 8.280 nan 0.000 0.487 731 F N 1.624 121.572 119.950 -0.003 0.000 2.095 731 F HA -0.242 3.883 4.527 -0.671 0.000 0.298 731 F C 2.486 178.249 175.800 -0.061 0.000 1.104 731 F CA 1.215 59.196 58.000 -0.031 0.000 1.232 731 F CB -0.602 38.364 39.000 -0.055 0.000 0.987 731 F HN 0.131 nan 8.300 nan 0.000 0.475 732 A N 0.134 122.782 122.820 -0.287 0.000 1.898 732 A HA -0.184 3.739 4.320 -0.661 0.000 0.216 732 A C 2.151 179.561 177.584 -0.289 0.000 1.181 732 A CA 1.514 53.368 52.037 -0.305 0.000 0.620 732 A CB -0.771 18.200 19.000 -0.049 0.000 0.819 732 A HN 0.516 nan 8.150 nan 0.000 0.442 733 Q N -0.321 119.294 119.800 -0.308 0.000 2.096 733 Q HA -0.197 3.747 4.340 -0.661 0.000 0.204 733 Q C 2.443 178.319 176.000 -0.208 0.000 0.982 733 Q CA 1.716 57.350 55.803 -0.281 0.000 0.850 733 Q CB -0.788 27.731 28.738 -0.366 0.000 0.901 733 Q HN 0.666 nan 8.270 nan 0.000 0.422 734 A N 1.059 123.761 122.820 -0.196 0.000 1.908 734 A HA -0.174 3.750 4.320 -0.661 0.000 0.218 734 A C 2.057 179.574 177.584 -0.113 0.000 1.181 734 A CA 1.312 53.283 52.037 -0.110 0.000 0.627 734 A CB -0.451 18.521 19.000 -0.046 0.000 0.818 734 A HN 0.246 nan 8.150 nan 0.000 0.445 735 I N -0.032 120.372 120.570 -0.277 0.000 2.252 735 I HA -0.188 3.585 4.170 -0.661 0.000 0.245 735 I C 2.915 178.970 176.117 -0.104 0.000 1.102 735 I CA 1.209 62.371 61.300 -0.231 0.000 1.385 735 I CB -1.619 36.137 38.000 -0.407 0.000 1.064 735 I HN 0.357 nan 8.210 nan 0.000 0.414 736 A N 0.806 123.556 122.820 -0.117 0.000 1.933 736 A HA -0.172 3.752 4.320 -0.661 0.000 0.218 736 A C 2.393 179.954 177.584 -0.039 0.000 1.175 736 A CA 1.366 53.364 52.037 -0.064 0.000 0.628 736 A CB -0.704 18.253 19.000 -0.072 0.000 0.814 736 A HN 0.381 nan 8.150 nan 0.000 0.444 737 I N -0.533 120.008 120.570 -0.049 0.000 2.202 737 I HA -0.250 3.524 4.170 -0.661 0.000 0.242 737 I C 2.349 178.505 176.117 0.065 0.000 1.091 737 I CA 1.110 62.396 61.300 -0.024 0.000 1.368 737 I CB -0.306 37.633 38.000 -0.102 0.000 1.058 737 I HN 0.288 nan 8.210 nan 0.000 0.410 738 L N 0.464 121.749 121.223 0.104 0.000 2.079 738 L HA -0.214 3.729 4.340 -0.661 0.000 0.210 738 L C 1.702 178.616 176.870 0.073 0.000 1.081 738 L CA 1.158 56.060 54.840 0.103 0.000 0.752 738 L CB -0.569 41.549 42.059 0.100 0.000 0.896 738 L HN 0.334 nan 8.230 nan 0.000 0.433 739 N N -0.880 117.853 118.700 0.056 0.000 2.449 739 N HA -0.001 4.343 4.740 -0.661 0.000 0.191 739 N C 0.108 175.646 175.510 0.047 0.000 1.161 739 N CA 0.297 53.380 53.050 0.054 0.000 0.863 739 N CB 0.090 38.602 38.487 0.042 0.000 0.980 739 N HN 0.171 nan 8.380 nan 0.000 0.458 740 T N 0.559 115.137 114.554 0.039 0.000 2.780 740 T HA 0.015 3.969 4.350 -0.661 0.000 0.294 740 T C 0.027 174.758 174.700 0.052 0.000 0.949 740 T CA -0.313 61.811 62.100 0.040 0.000 1.074 740 T CB 0.763 69.638 68.868 0.011 0.000 0.910 740 T HN 0.181 nan 8.240 nan 0.000 0.501 741 H N 1.774 120.839 119.070 -0.009 0.000 3.167 741 H HA 0.275 4.435 4.556 -0.660 0.000 0.306 741 H C 1.474 176.793 175.328 -0.016 0.000 0.965 741 H CA 1.677 57.719 56.048 -0.011 0.000 1.408 741 H CB -0.207 29.545 29.762 -0.017 0.000 1.406 741 H HN 0.922 nan 8.280 nan 0.000 0.576 742 G N 2.322 110.805 108.800 -0.529 0.000 2.176 742 G HA2 -0.299 3.264 3.960 -0.661 0.000 0.253 742 G HA3 -0.299 3.264 3.960 -0.661 0.000 0.253 742 G C 1.014 175.829 174.900 -0.140 0.000 0.979 742 G CA 0.337 45.221 45.100 -0.359 0.000 0.641 742 G HN 0.722 nan 8.290 nan 0.000 0.530 743 C N 0.440 119.695 119.300 -0.074 0.000 3.336 743 C HA 0.411 4.474 4.460 -0.661 0.000 0.291 743 C C 0.917 175.917 174.990 0.018 0.000 1.363 743 C CA -0.551 58.489 59.018 0.037 0.000 1.737 743 C CB -0.519 27.278 27.740 0.095 0.000 2.274 743 C HN 0.532 nan 8.230 nan 0.000 0.663 744 N N 2.587 121.252 118.700 -0.057 0.000 2.663 744 N HA 0.144 4.488 4.740 -0.661 0.000 0.250 744 N C 1.058 176.436 175.510 -0.220 0.000 1.129 744 N CA -0.194 52.792 53.050 -0.106 0.000 0.995 744 N CB 0.026 38.508 38.487 -0.009 0.000 1.324 744 N HN 0.651 nan 8.380 nan 0.000 0.512 745 I N -1.346 118.911 120.570 -0.521 0.000 2.850 745 I HA -0.088 3.686 4.170 -0.661 0.000 0.266 745 I C 0.015 175.850 176.117 -0.469 0.000 1.257 745 I CA 1.112 62.068 61.300 -0.573 0.000 1.465 745 I CB -0.352 37.108 38.000 -0.901 0.000 1.091 745 I HN 0.079 nan 8.210 nan 0.000 0.467 746 F N 1.758 121.533 119.950 -0.293 0.000 2.661 746 F HA 0.156 4.282 4.527 -0.668 0.000 0.306 746 F C 1.487 177.130 175.800 -0.262 0.000 1.094 746 F CA -0.905 56.668 58.000 -0.712 0.000 1.254 746 F CB -0.478 38.042 39.000 -0.801 0.000 1.040 746 F HN 0.186 nan 8.300 nan 0.000 0.562 747 D N -0.921 119.556 120.400 0.128 0.000 2.363 747 D HA -0.168 4.076 4.640 -0.661 0.000 0.220 747 D C 1.642 178.038 176.300 0.160 0.000 0.994 747 D CA 0.988 55.025 54.000 0.062 0.000 0.890 747 D CB -1.009 39.794 40.800 0.005 0.000 0.906 747 D HN 0.438 nan 8.370 nan 0.000 0.530 748 H N -1.417 117.754 119.070 0.169 0.000 2.539 748 H HA 0.121 4.280 4.556 -0.662 0.000 0.267 748 H C 0.006 175.549 175.328 0.358 0.000 0.982 748 H CA -0.487 55.691 56.048 0.217 0.000 1.146 748 H CB -0.746 29.145 29.762 0.215 0.000 1.382 748 H HN -0.047 nan 8.280 nan 0.000 0.577 749 F N 3.240 123.074 119.950 -0.195 0.000 2.490 749 F HA 0.118 4.248 4.527 -0.662 0.000 0.336 749 F C 1.394 177.196 175.800 0.003 0.000 1.178 749 F CA -0.679 57.256 58.000 -0.108 0.000 1.301 749 F CB 0.754 39.772 39.000 0.030 0.000 1.175 749 F HN 0.149 nan 8.300 nan 0.000 0.593 750 S N 2.408 118.191 115.700 0.137 0.000 2.580 750 S HA 0.111 4.184 4.470 -0.661 0.000 0.266 750 S C 1.466 176.153 174.600 0.145 0.000 1.354 750 S CA -0.463 57.797 58.200 0.100 0.000 1.008 750 S CB 0.552 63.779 63.200 0.045 0.000 0.898 750 S HN 0.746 nan 8.310 nan 0.000 0.555 751 R N 1.255 121.816 120.500 0.103 0.000 2.083 751 R HA -0.120 3.824 4.340 -0.661 0.000 0.237 751 R C 2.095 178.484 176.300 0.148 0.000 1.137 751 R CA 1.703 57.875 56.100 0.119 0.000 0.951 751 R CB -0.366 29.978 30.300 0.074 0.000 0.851 751 R HN 0.750 nan 8.270 nan 0.000 0.434 752 K N 0.060 120.518 120.400 0.096 0.000 2.063 752 K HA -0.153 3.771 4.320 -0.661 0.000 0.208 752 K C 1.638 178.285 176.600 0.078 0.000 1.048 752 K CA 1.724 58.054 56.287 0.072 0.000 0.928 752 K CB -0.115 32.409 32.500 0.040 0.000 0.713 752 K HN 0.315 nan 8.250 nan 0.000 0.442 753 D N -0.303 120.150 120.400 0.088 0.000 2.194 753 D HA -0.132 4.111 4.640 -0.661 0.000 0.204 753 D C 1.781 178.210 176.300 0.215 0.000 0.964 753 D CA 0.818 54.857 54.000 0.066 0.000 0.846 753 D CB -0.211 40.516 40.800 -0.122 0.000 0.962 753 D HN 0.179 nan 8.370 nan 0.000 0.490 754 Y N 1.778 122.184 120.300 0.177 0.000 2.163 754 Y HA -0.199 3.957 4.550 -0.656 0.000 0.288 754 Y C 2.501 178.407 175.900 0.010 0.000 1.136 754 Y CA 1.821 59.991 58.100 0.116 0.000 1.147 754 Y CB -0.176 38.347 38.460 0.105 0.000 0.987 754 Y HN -0.100 nan 8.280 nan 0.000 0.509 755 Q N -0.063 119.822 119.800 0.141 0.000 2.096 755 Q HA -0.291 3.652 4.340 -0.661 0.000 0.204 755 Q C 2.352 178.323 176.000 -0.048 0.000 0.982 755 Q CA 1.875 57.701 55.803 0.038 0.000 0.850 755 Q CB -0.203 28.590 28.738 0.092 0.000 0.901 755 Q HN 0.332 nan 8.270 nan 0.000 0.422 756 R N 0.302 120.781 120.500 -0.035 0.000 2.070 756 R HA -0.168 3.775 4.340 -0.661 0.000 0.233 756 R C 2.165 178.382 176.300 -0.138 0.000 1.137 756 R CA 2.045 58.108 56.100 -0.060 0.000 0.945 756 R CB -0.671 29.607 30.300 -0.035 0.000 0.845 756 R HN 0.399 nan 8.270 nan 0.000 0.430 757 M N -0.255 119.207 119.600 -0.231 0.000 2.080 757 M HA -0.089 3.995 4.480 -0.661 0.000 0.260 757 M C 1.520 177.597 176.300 -0.371 0.000 1.068 757 M CA 1.708 56.748 55.300 -0.434 0.000 1.109 757 M CB -0.463 31.599 32.600 -0.896 0.000 1.342 757 M HN 0.249 nan 8.290 nan 0.000 0.405 758 L N 0.003 121.013 121.223 -0.355 0.000 2.109 758 L HA -0.111 3.833 4.340 -0.661 0.000 0.207 758 L C 2.098 178.951 176.870 -0.027 0.000 1.086 758 L CA 1.890 56.636 54.840 -0.157 0.000 0.760 758 L CB -1.316 40.636 42.059 -0.177 0.000 0.910 758 L HN 0.384 nan 8.230 nan 0.000 0.437 759 D N -0.663 119.690 120.400 -0.079 0.000 2.097 759 D HA -0.193 4.050 4.640 -0.661 0.000 0.195 759 D C 2.331 178.567 176.300 -0.107 0.000 0.989 759 D CA 1.153 55.102 54.000 -0.086 0.000 0.827 759 D CB -0.001 40.763 40.800 -0.061 0.000 0.966 759 D HN 0.205 nan 8.370 nan 0.000 0.456 760 L N -0.334 120.833 121.223 -0.092 0.000 2.013 760 L HA -0.222 3.721 4.340 -0.661 0.000 0.212 760 L C 2.686 179.514 176.870 -0.071 0.000 1.073 760 L CA 1.210 56.007 54.840 -0.072 0.000 0.753 760 L CB -0.388 41.623 42.059 -0.079 0.000 0.890 760 L HN 0.195 nan 8.230 nan 0.000 0.432 761 M N -1.251 118.320 119.600 -0.049 0.000 2.108 761 M HA -0.238 3.846 4.480 -0.661 0.000 0.261 761 M C 2.471 178.755 176.300 -0.027 0.000 1.066 761 M CA 1.549 56.878 55.300 0.049 0.000 1.107 761 M CB -0.503 32.202 32.600 0.175 0.000 1.356 761 M HN 0.195 nan 8.290 nan 0.000 0.406 762 R N 0.771 121.093 120.500 -0.296 0.000 2.080 762 R HA -0.190 3.754 4.340 -0.661 0.000 0.236 762 R C 1.416 177.461 176.300 -0.425 0.000 1.137 762 R CA 2.207 57.761 56.100 -0.910 0.000 0.943 762 R CB -0.363 29.344 30.300 -0.988 0.000 0.846 762 R HN 0.307 nan 8.270 nan 0.000 0.431 763 D N 0.368 120.618 120.400 -0.250 0.000 2.117 763 D HA -0.116 4.128 4.640 -0.661 0.000 0.197 763 D C 1.993 178.215 176.300 -0.130 0.000 0.987 763 D CA 1.257 55.159 54.000 -0.164 0.000 0.829 763 D CB -0.149 40.602 40.800 -0.081 0.000 0.961 763 D HN 0.346 nan 8.370 nan 0.000 0.460 764 I N 0.361 120.886 120.570 -0.075 0.000 2.233 764 I HA -0.169 3.605 4.170 -0.661 0.000 0.243 764 I C 2.305 178.413 176.117 -0.014 0.000 1.093 764 I CA 0.703 61.988 61.300 -0.025 0.000 1.380 764 I CB -0.067 37.940 38.000 0.013 0.000 1.067 764 I HN -0.066 nan 8.210 nan 0.000 0.413 765 I N 0.426 121.001 120.570 0.009 0.000 2.353 765 I HA -0.237 3.537 4.170 -0.661 0.000 0.248 765 I C 2.347 178.483 176.117 0.032 0.000 1.119 765 I CA 1.154 62.510 61.300 0.093 0.000 1.417 765 I CB -0.168 37.948 38.000 0.193 0.000 1.078 765 I HN 0.191 nan 8.210 nan 0.000 0.421 766 L N 0.610 121.775 121.223 -0.096 0.000 2.191 766 L HA -0.168 3.775 4.340 -0.661 0.000 0.212 766 L C 2.777 179.510 176.870 -0.229 0.000 1.103 766 L CA 0.993 55.747 54.840 -0.143 0.000 0.769 766 L CB -0.685 41.241 42.059 -0.222 0.000 0.908 766 L HN 0.237 nan 8.230 nan 0.000 0.438 767 A N 0.163 122.812 122.820 -0.284 0.000 2.076 767 A HA -0.204 3.720 4.320 -0.661 0.000 0.220 767 A C 2.326 179.916 177.584 0.010 0.000 1.160 767 A CA 1.972 53.847 52.037 -0.270 0.000 0.653 767 A CB -0.842 18.098 19.000 -0.100 0.000 0.801 767 A HN 0.538 nan 8.150 nan 0.000 0.455 768 T N -2.251 112.334 114.554 0.052 0.000 3.113 768 T HA -0.024 3.929 4.350 -0.661 0.000 0.263 768 T C 0.510 175.323 174.700 0.188 0.000 1.143 768 T CA 0.557 62.740 62.100 0.138 0.000 1.090 768 T CB -0.457 68.542 68.868 0.218 0.000 0.922 768 T HN 0.344 nan 8.240 nan 0.000 0.521 769 D N 0.927 121.424 120.400 0.163 0.000 2.339 769 D HA 0.137 4.381 4.640 -0.661 0.000 0.256 769 D C 1.063 177.499 176.300 0.227 0.000 1.214 769 D CA -0.497 53.615 54.000 0.187 0.000 0.877 769 D CB 0.520 41.411 40.800 0.152 0.000 1.111 769 D HN 0.195 nan 8.370 nan 0.000 0.478 770 L N 3.452 124.806 121.223 0.218 0.000 2.265 770 L HA -0.143 3.800 4.340 -0.661 0.000 0.215 770 L C 2.302 179.309 176.870 0.229 0.000 1.117 770 L CA 1.028 56.012 54.840 0.241 0.000 0.782 770 L CB -0.214 41.982 42.059 0.228 0.000 0.914 770 L HN 0.524 nan 8.230 nan 0.000 0.441 771 A N -0.952 121.977 122.820 0.182 0.000 1.930 771 A HA -0.255 3.669 4.320 -0.661 0.000 0.217 771 A C 2.276 179.947 177.584 0.145 0.000 1.175 771 A CA 1.443 53.560 52.037 0.134 0.000 0.627 771 A CB -0.715 18.352 19.000 0.111 0.000 0.815 771 A HN 0.492 nan 8.150 nan 0.000 0.443 772 H N -0.815 118.317 119.070 0.103 0.000 2.326 772 H HA -0.212 3.949 4.556 -0.658 0.000 0.301 772 H C 2.080 177.476 175.328 0.113 0.000 1.081 772 H CA 2.298 58.402 56.048 0.093 0.000 1.334 772 H CB -0.494 29.322 29.762 0.091 0.000 1.385 772 H HN 0.691 nan 8.280 nan 0.000 0.504 773 H N 0.751 119.951 119.070 0.217 0.000 2.319 773 H HA -0.107 4.061 4.556 -0.647 0.000 0.299 773 H C 2.652 178.033 175.328 0.088 0.000 1.092 773 H CA 2.154 58.296 56.048 0.157 0.000 1.302 773 H CB -0.574 29.277 29.762 0.148 0.000 1.373 773 H HN 0.295 nan 8.280 nan 0.000 0.497 774 L N -0.153 121.031 121.223 -0.066 0.000 2.079 774 L HA -0.187 3.757 4.340 -0.661 0.000 0.210 774 L C 2.834 179.645 176.870 -0.098 0.000 1.081 774 L CA 1.615 56.376 54.840 -0.132 0.000 0.752 774 L CB -0.413 41.627 42.059 -0.032 0.000 0.896 774 L HN 0.292 nan 8.230 nan 0.000 0.433 775 R N 0.400 120.841 120.500 -0.099 0.000 2.092 775 R HA -0.105 3.839 4.340 -0.661 0.000 0.231 775 R C 2.135 178.351 176.300 -0.140 0.000 1.119 775 R CA 1.647 57.682 56.100 -0.109 0.000 0.970 775 R CB -0.340 29.884 30.300 -0.128 0.000 0.864 775 R HN 0.515 nan 8.270 nan 0.000 0.440 776 I N -2.727 117.715 120.570 -0.212 0.000 3.793 776 I HA 0.057 3.831 4.170 -0.661 0.000 0.315 776 I C 1.649 177.698 176.117 -0.114 0.000 1.275 776 I CA 0.174 61.373 61.300 -0.168 0.000 1.214 776 I CB -0.193 37.692 38.000 -0.191 0.000 1.018 776 I HN -0.111 nan 8.210 nan 0.000 0.439 777 F N 3.043 122.827 119.950 -0.277 0.000 2.087 777 F HA -0.248 3.880 4.527 -0.666 0.000 0.299 777 F C 2.305 178.027 175.800 -0.131 0.000 1.100 777 F CA 1.881 59.720 58.000 -0.268 0.000 1.226 777 F CB -0.152 38.658 39.000 -0.317 0.000 0.983 777 F HN -0.049 nan 8.300 nan 0.000 0.479 778 K N 0.436 120.742 120.400 -0.157 0.000 2.057 778 K HA -0.144 3.780 4.320 -0.661 0.000 0.207 778 K C 1.837 178.324 176.600 -0.189 0.000 1.049 778 K CA 1.580 57.758 56.287 -0.181 0.000 0.931 778 K CB -1.011 31.453 32.500 -0.060 0.000 0.714 778 K HN 0.362 nan 8.250 nan 0.000 0.440 779 D N 0.946 121.265 120.400 -0.136 0.000 2.144 779 D HA -0.118 4.126 4.640 -0.661 0.000 0.199 779 D C 2.116 178.335 176.300 -0.134 0.000 0.984 779 D CA 0.790 54.730 54.000 -0.100 0.000 0.834 779 D CB -0.098 40.668 40.800 -0.057 0.000 0.955 779 D HN 0.133 nan 8.370 nan 0.000 0.465 780 L N 0.655 121.765 121.223 -0.189 0.000 2.017 780 L HA -0.193 3.751 4.340 -0.661 0.000 0.208 780 L C 2.642 179.355 176.870 -0.262 0.000 1.073 780 L CA 1.132 55.855 54.840 -0.197 0.000 0.745 780 L CB -0.499 41.460 42.059 -0.166 0.000 0.894 780 L HN -0.030 nan 8.230 nan 0.000 0.432 781 Q N 0.085 119.641 119.800 -0.407 0.000 2.096 781 Q HA -0.275 3.668 4.340 -0.661 0.000 0.204 781 Q C 2.284 178.168 176.000 -0.192 0.000 0.982 781 Q CA 1.703 57.300 55.803 -0.343 0.000 0.850 781 Q CB -0.161 28.321 28.738 -0.426 0.000 0.901 781 Q HN 0.384 nan 8.270 nan 0.000 0.422 782 K N 0.762 121.067 120.400 -0.159 0.000 2.057 782 K HA -0.167 3.756 4.320 -0.661 0.000 0.207 782 K C 2.140 178.696 176.600 -0.073 0.000 1.049 782 K CA 1.194 57.428 56.287 -0.089 0.000 0.931 782 K CB -0.114 32.351 32.500 -0.059 0.000 0.714 782 K HN 0.163 nan 8.250 nan 0.000 0.440 783 M N 0.331 119.861 119.600 -0.116 0.000 2.082 783 M HA -0.227 3.857 4.480 -0.661 0.000 0.258 783 M C 2.013 178.224 176.300 -0.148 0.000 1.069 783 M CA 2.094 57.266 55.300 -0.215 0.000 1.102 783 M CB -0.174 32.196 32.600 -0.383 0.000 1.336 783 M HN 0.272 nan 8.290 nan 0.000 0.404 784 A N -0.388 122.357 122.820 -0.125 0.000 1.930 784 A HA -0.217 3.707 4.320 -0.661 0.000 0.217 784 A C 2.014 179.561 177.584 -0.063 0.000 1.175 784 A CA 1.925 53.906 52.037 -0.093 0.000 0.627 784 A CB -0.868 18.070 19.000 -0.105 0.000 0.815 784 A HN 0.722 nan 8.150 nan 0.000 0.443 785 E N 0.143 120.304 120.200 -0.064 0.000 2.072 785 E HA -0.123 3.831 4.350 -0.661 0.000 0.190 785 E C 1.973 178.562 176.600 -0.019 0.000 0.982 785 E CA 1.723 58.098 56.400 -0.042 0.000 0.803 785 E CB -0.093 29.580 29.700 -0.046 0.000 0.755 785 E HN 0.535 nan 8.360 nan 0.000 0.453 786 V N -2.244 117.668 119.914 -0.005 0.000 2.951 786 V HA 0.295 4.018 4.120 -0.661 0.000 0.255 786 V C 0.804 176.921 176.094 0.038 0.000 1.088 786 V CA 0.806 63.119 62.300 0.021 0.000 1.109 786 V CB -0.187 31.660 31.823 0.040 0.000 0.724 786 V HN 0.316 nan 8.190 nan 0.000 0.471 787 G N -0.707 108.118 108.800 0.042 0.000 3.069 787 G HA2 -0.158 3.405 3.960 -0.661 0.000 0.686 787 G HA3 -0.158 3.405 3.960 -0.661 0.000 0.686 787 G C -0.861 174.125 174.900 0.144 0.000 1.161 787 G CA -0.257 44.882 45.100 0.065 0.000 0.804 787 G HN 0.928 nan 8.290 nan 0.000 0.608 788 Y N 2.259 122.563 120.300 0.006 0.000 2.632 788 Y HA 0.399 4.554 4.550 -0.659 0.000 0.329 788 Y C 0.442 176.454 175.900 0.186 0.000 1.174 788 Y CA 0.722 58.868 58.100 0.076 0.000 1.469 788 Y CB 1.030 39.502 38.460 0.019 0.000 1.242 788 Y HN 0.581 nan 8.280 nan 0.000 0.540 789 D N 6.354 126.717 120.400 -0.061 0.000 2.427 789 D HA 0.176 4.420 4.640 -0.661 0.000 0.226 789 D C 0.917 176.976 176.300 -0.401 0.000 1.076 789 D CA -0.389 53.482 54.000 -0.214 0.000 0.849 789 D CB 0.733 41.360 40.800 -0.288 0.000 1.052 789 D HN 0.764 nan 8.370 nan 0.000 0.515 790 R N 3.015 123.410 120.500 -0.176 0.000 2.200 790 R HA -0.066 3.877 4.340 -0.661 0.000 0.234 790 R C 0.433 176.839 176.300 0.177 0.000 1.127 790 R CA 0.781 56.929 56.100 0.080 0.000 0.989 790 R CB 0.210 30.615 30.300 0.175 0.000 0.869 790 R HN 0.386 nan 8.270 nan 0.000 0.459 791 N N 0.692 119.396 118.700 0.007 0.000 2.322 791 N HA -0.069 4.275 4.740 -0.661 0.000 0.194 791 N C -0.428 175.037 175.510 -0.075 0.000 1.126 791 N CA 0.217 53.255 53.050 -0.021 0.000 0.845 791 N CB 0.099 38.562 38.487 -0.041 0.000 0.976 791 N HN 0.138 nan 8.380 nan 0.000 0.475 792 N N 1.292 119.930 118.700 -0.105 0.000 2.469 792 N HA 0.139 4.482 4.740 -0.661 0.000 0.253 792 N C 0.630 176.132 175.510 -0.012 0.000 0.970 792 N CA -0.126 52.821 53.050 -0.171 0.000 0.940 792 N CB 1.180 39.368 38.487 -0.498 0.000 1.128 792 N HN -0.109 nan 8.380 nan 0.000 0.503 793 K N 2.023 122.401 120.400 -0.038 0.000 2.097 793 K HA -0.175 3.749 4.320 -0.661 0.000 0.205 793 K C 1.380 178.036 176.600 0.093 0.000 1.050 793 K CA 1.139 57.417 56.287 -0.015 0.000 0.938 793 K CB 0.200 32.666 32.500 -0.057 0.000 0.718 793 K HN 0.480 nan 8.250 nan 0.000 0.442 794 Q N 0.684 120.525 119.800 0.069 0.000 2.124 794 Q HA -0.174 3.769 4.340 -0.661 0.000 0.202 794 Q C 1.571 177.712 176.000 0.236 0.000 0.977 794 Q CA 1.712 57.589 55.803 0.123 0.000 0.850 794 Q CB -0.188 28.598 28.738 0.079 0.000 0.901 794 Q HN 0.511 nan 8.270 nan 0.000 0.429 795 H N -1.353 117.741 119.070 0.040 0.000 2.352 795 H HA -0.145 4.015 4.556 -0.659 0.000 0.299 795 H C 1.959 177.421 175.328 0.224 0.000 1.097 795 H CA 1.205 57.264 56.048 0.018 0.000 1.311 795 H CB 0.038 29.599 29.762 -0.336 0.000 1.377 795 H HN 0.503 nan 8.280 nan 0.000 0.504 796 H N 0.509 119.735 119.070 0.260 0.000 2.319 796 H HA -0.094 4.065 4.556 -0.661 0.000 0.299 796 H C 2.486 177.956 175.328 0.237 0.000 1.092 796 H CA 1.002 57.239 56.048 0.316 0.000 1.302 796 H CB 0.124 30.021 29.762 0.226 0.000 1.373 796 H HN 0.334 nan 8.280 nan 0.000 0.497 797 R N 0.469 121.153 120.500 0.307 0.000 2.083 797 R HA -0.117 3.826 4.340 -0.661 0.000 0.237 797 R C 2.659 179.075 176.300 0.193 0.000 1.137 797 R CA 0.980 57.204 56.100 0.206 0.000 0.951 797 R CB -0.338 30.054 30.300 0.155 0.000 0.851 797 R HN 0.245 nan 8.270 nan 0.000 0.434 798 L N 0.443 121.781 121.223 0.192 0.000 2.046 798 L HA -0.206 3.737 4.340 -0.661 0.000 0.208 798 L C 2.472 179.438 176.870 0.160 0.000 1.077 798 L CA 0.759 55.691 54.840 0.154 0.000 0.747 798 L CB -0.443 41.676 42.059 0.099 0.000 0.896 798 L HN 0.185 nan 8.230 nan 0.000 0.432 799 L N -0.333 121.012 121.223 0.202 0.000 2.083 799 L HA -0.185 3.758 4.340 -0.661 0.000 0.209 799 L C 2.276 179.232 176.870 0.144 0.000 1.083 799 L CA 1.631 56.572 54.840 0.169 0.000 0.752 799 L CB -0.392 41.782 42.059 0.193 0.000 0.899 799 L HN 0.102 nan 8.230 nan 0.000 0.433 800 L N -1.597 119.723 121.223 0.162 0.000 2.046 800 L HA -0.292 3.652 4.340 -0.661 0.000 0.208 800 L C 2.619 179.557 176.870 0.113 0.000 1.077 800 L CA 1.497 56.417 54.840 0.133 0.000 0.747 800 L CB -0.692 41.451 42.059 0.139 0.000 0.896 800 L HN 0.397 nan 8.230 nan 0.000 0.432 801 C N -0.617 118.763 119.300 0.135 0.000 2.413 801 C HA -0.209 3.855 4.460 -0.661 0.000 0.277 801 C C 2.701 177.774 174.990 0.139 0.000 1.228 801 C CA 0.699 59.808 59.018 0.151 0.000 1.731 801 C CB -0.866 27.017 27.740 0.238 0.000 2.042 801 C HN 0.488 nan 8.230 nan 0.000 0.468 802 L N 0.716 122.024 121.223 0.141 0.000 2.042 802 L HA -0.141 3.803 4.340 -0.661 0.000 0.210 802 L C 2.300 179.199 176.870 0.049 0.000 1.076 802 L CA 1.857 56.760 54.840 0.104 0.000 0.749 802 L CB -0.762 41.358 42.059 0.103 0.000 0.893 802 L HN 0.339 nan 8.230 nan 0.000 0.432 803 L N -1.632 119.632 121.223 0.067 0.000 2.046 803 L HA -0.224 3.719 4.340 -0.661 0.000 0.208 803 L C 2.541 179.447 176.870 0.059 0.000 1.077 803 L CA 1.553 56.429 54.840 0.060 0.000 0.747 803 L CB -0.590 41.502 42.059 0.055 0.000 0.896 803 L HN 0.403 nan 8.230 nan 0.000 0.432 804 M N -0.238 119.388 119.600 0.044 0.000 2.117 804 M HA -0.155 3.928 4.480 -0.661 0.000 0.262 804 M C 2.204 178.484 176.300 -0.034 0.000 1.065 804 M CA 2.040 57.341 55.300 0.002 0.000 1.114 804 M CB -0.628 31.973 32.600 0.001 0.000 1.361 804 M HN 0.052 nan 8.290 nan 0.000 0.408 805 T N 0.028 114.565 114.554 -0.028 0.000 2.720 805 T HA -0.130 3.823 4.350 -0.661 0.000 0.268 805 T C 1.904 176.525 174.700 -0.132 0.000 1.037 805 T CA 1.921 63.963 62.100 -0.096 0.000 1.144 805 T CB -0.504 68.254 68.868 -0.184 0.000 0.864 805 T HN 0.470 nan 8.240 nan 0.000 0.444 806 S N 0.541 116.164 115.700 -0.128 0.000 2.382 806 S HA -0.122 3.952 4.470 -0.661 0.000 0.228 806 S C 2.481 177.072 174.600 -0.014 0.000 1.027 806 S CA 1.045 59.163 58.200 -0.137 0.000 0.991 806 S CB -0.625 62.591 63.200 0.026 0.000 0.823 806 S HN 0.614 nan 8.310 nan 0.000 0.469 807 C N 1.423 120.772 119.300 0.083 0.000 2.429 807 C HA -0.069 3.995 4.460 -0.661 0.000 0.277 807 C C 2.525 177.448 174.990 -0.111 0.000 1.262 807 C CA 0.527 59.575 59.018 0.050 0.000 1.733 807 C CB -1.204 26.599 27.740 0.104 0.000 2.010 807 C HN 0.554 nan 8.230 nan 0.000 0.483 808 D N 0.414 120.762 120.400 -0.088 0.000 2.219 808 D HA -0.033 4.211 4.640 -0.661 0.000 0.205 808 D C 1.655 178.035 176.300 0.134 0.000 0.970 808 D CA 0.902 54.905 54.000 0.004 0.000 0.851 808 D CB -0.124 40.686 40.800 0.017 0.000 0.943 808 D HN 0.443 nan 8.370 nan 0.000 0.488 809 L N 0.237 121.498 121.223 0.065 0.000 2.667 809 L HA 0.104 4.048 4.340 -0.661 0.000 0.232 809 L C 2.000 178.903 176.870 0.054 0.000 1.138 809 L CA 0.201 55.127 54.840 0.142 0.000 0.921 809 L CB 0.011 42.193 42.059 0.204 0.000 1.180 809 L HN -0.018 nan 8.230 nan 0.000 0.487 810 S N -1.368 114.219 115.700 -0.189 0.000 2.440 810 S HA -0.198 3.876 4.470 -0.661 0.000 0.238 810 S C 1.312 175.729 174.600 -0.306 0.000 1.010 810 S CA 0.992 58.861 58.200 -0.551 0.000 0.972 810 S CB -0.276 62.136 63.200 -1.313 0.000 0.774 810 S HN 0.395 nan 8.310 nan 0.000 0.501 811 D N 1.540 121.863 120.400 -0.127 0.000 2.271 811 D HA -0.092 4.151 4.640 -0.661 0.000 0.207 811 D C 1.734 177.975 176.300 -0.098 0.000 0.983 811 D CA 0.953 54.904 54.000 -0.082 0.000 0.878 811 D CB -0.202 40.592 40.800 -0.009 0.000 0.920 811 D HN 0.447 nan 8.370 nan 0.000 0.479 812 Q N -0.426 119.318 119.800 -0.093 0.000 2.451 812 Q HA -0.005 3.939 4.340 -0.661 0.000 0.206 812 Q C 1.647 177.540 176.000 -0.179 0.000 0.947 812 Q CA 0.552 56.315 55.803 -0.067 0.000 0.937 812 Q CB -0.038 28.723 28.738 0.039 0.000 1.025 812 Q HN 0.415 nan 8.270 nan 0.000 0.511 813 T N -2.752 111.632 114.554 -0.283 0.000 3.145 813 T HA 0.212 4.165 4.350 -0.661 0.000 0.255 813 T C 0.692 175.302 174.700 -0.149 0.000 1.039 813 T CA -0.360 61.542 62.100 -0.330 0.000 0.928 813 T CB 0.444 69.021 68.868 -0.485 0.000 1.029 813 T HN -0.168 nan 8.240 nan 0.000 0.554 814 K N 1.145 121.482 120.400 -0.105 0.000 2.651 814 K HA 0.656 4.580 4.320 -0.661 0.000 0.283 814 K C 0.970 177.540 176.600 -0.050 0.000 1.018 814 K CA -0.591 55.663 56.287 -0.055 0.000 1.127 814 K CB -0.334 32.125 32.500 -0.068 0.000 1.501 814 K HN 0.216 nan 8.250 nan 0.000 0.608 815 G N -0.305 108.468 108.800 -0.045 0.000 2.562 815 G HA2 -0.020 3.544 3.960 -0.661 0.000 0.275 815 G HA3 -0.020 3.544 3.960 -0.661 0.000 0.275 815 G C 0.560 175.431 174.900 -0.048 0.000 1.196 815 G CA -0.516 44.572 45.100 -0.020 0.000 0.908 815 G HN 0.684 nan 8.290 nan 0.000 0.524 816 W N 0.918 122.090 121.300 -0.212 0.000 2.325 816 W HA -0.175 4.092 4.660 -0.655 0.000 0.299 816 W C 2.057 178.398 176.519 -0.297 0.000 1.215 816 W CA 1.803 58.938 57.345 -0.351 0.000 1.244 816 W CB 0.109 29.200 29.460 -0.614 0.000 1.140 816 W HN 0.682 nan 8.180 nan 0.000 0.523 817 K N -0.004 120.213 120.400 -0.305 0.000 2.057 817 K HA -0.178 3.746 4.320 -0.661 0.000 0.207 817 K C 2.006 178.370 176.600 -0.395 0.000 1.049 817 K CA 2.456 58.522 56.287 -0.368 0.000 0.931 817 K CB -0.511 31.897 32.500 -0.154 0.000 0.714 817 K HN -0.077 nan 8.250 nan 0.000 0.440 818 T N 0.447 114.830 114.554 -0.284 0.000 2.684 818 T HA -0.135 3.819 4.350 -0.661 0.000 0.267 818 T C 1.778 176.296 174.700 -0.304 0.000 1.036 818 T CA 1.939 63.891 62.100 -0.246 0.000 1.148 818 T CB -0.541 68.225 68.868 -0.170 0.000 0.863 818 T HN 0.379 nan 8.240 nan 0.000 0.436 819 T N 1.513 115.839 114.554 -0.380 0.000 2.665 819 T HA -0.163 3.791 4.350 -0.661 0.000 0.268 819 T C 2.037 176.460 174.700 -0.461 0.000 1.035 819 T CA 1.498 63.384 62.100 -0.357 0.000 1.151 819 T CB -0.222 68.418 68.868 -0.381 0.000 0.862 819 T HN 0.349 nan 8.240 nan 0.000 0.438 820 R N 0.789 120.725 120.500 -0.939 0.000 2.073 820 R HA -0.123 3.820 4.340 -0.661 0.000 0.234 820 R C 2.444 178.553 176.300 -0.319 0.000 1.134 820 R CA 1.730 57.357 56.100 -0.787 0.000 0.952 820 R CB -0.161 29.501 30.300 -1.063 0.000 0.850 820 R HN 0.113 nan 8.270 nan 0.000 0.433 821 K N 0.652 120.868 120.400 -0.307 0.000 2.057 821 K HA -0.082 3.842 4.320 -0.661 0.000 0.207 821 K C 1.857 178.367 176.600 -0.150 0.000 1.049 821 K CA 1.328 57.504 56.287 -0.186 0.000 0.931 821 K CB -0.224 32.173 32.500 -0.172 0.000 0.714 821 K HN 0.167 nan 8.250 nan 0.000 0.440 822 I N 1.004 121.475 120.570 -0.165 0.000 2.286 822 I HA -0.157 3.617 4.170 -0.661 0.000 0.248 822 I C 2.241 178.203 176.117 -0.259 0.000 1.115 822 I CA 1.465 62.666 61.300 -0.166 0.000 1.392 822 I CB -1.615 36.301 38.000 -0.141 0.000 1.065 822 I HN 0.234 nan 8.210 nan 0.000 0.418 823 A N 0.755 123.483 122.820 -0.154 0.000 1.902 823 A HA -0.205 3.718 4.320 -0.661 0.000 0.217 823 A C 2.210 179.765 177.584 -0.049 0.000 1.181 823 A CA 1.527 53.515 52.037 -0.082 0.000 0.623 823 A CB -0.614 18.511 19.000 0.208 0.000 0.818 823 A HN 0.512 nan 8.150 nan 0.000 0.443 824 E N 0.007 120.186 120.200 -0.035 0.000 2.085 824 E HA -0.184 3.770 4.350 -0.661 0.000 0.194 824 E C 1.916 178.441 176.600 -0.125 0.000 0.994 824 E CA 1.331 57.714 56.400 -0.028 0.000 0.801 824 E CB -0.353 29.331 29.700 -0.026 0.000 0.743 824 E HN 0.638 nan 8.360 nan 0.000 0.453 825 L N 0.518 121.630 121.223 -0.185 0.000 2.072 825 L HA -0.122 3.821 4.340 -0.661 0.000 0.205 825 L C 2.492 179.122 176.870 -0.399 0.000 1.079 825 L CA 0.763 55.481 54.840 -0.202 0.000 0.752 825 L CB -0.310 41.689 42.059 -0.099 0.000 0.906 825 L HN 0.132 nan 8.230 nan 0.000 0.436 826 I N -1.161 118.983 120.570 -0.710 0.000 2.142 826 I HA -0.338 3.436 4.170 -0.661 0.000 0.240 826 I C 2.429 177.713 176.117 -1.387 0.000 1.078 826 I CA 1.685 62.226 61.300 -1.265 0.000 1.343 826 I CB -0.380 36.610 38.000 -1.683 0.000 1.046 826 I HN 0.137 nan 8.210 nan 0.000 0.405 827 Y N 0.755 120.528 120.300 -0.878 0.000 2.293 827 Y HA -0.208 3.951 4.550 -0.652 0.000 0.291 827 Y C 2.549 177.930 175.900 -0.865 0.000 1.137 827 Y CA 1.247 58.720 58.100 -1.045 0.000 1.202 827 Y CB -0.517 37.355 38.460 -0.981 0.000 0.990 827 Y HN 0.088 nan 8.280 nan 0.000 0.537 828 K N 0.732 120.939 120.400 -0.321 0.000 2.063 828 K HA -0.272 3.651 4.320 -0.661 0.000 0.208 828 K C 2.101 178.646 176.600 -0.093 0.000 1.048 828 K CA 1.892 58.113 56.287 -0.110 0.000 0.928 828 K CB -0.145 32.321 32.500 -0.057 0.000 0.713 828 K HN 0.400 nan 8.250 nan 0.000 0.442 829 E N -0.635 119.457 120.200 -0.181 0.000 2.072 829 E HA -0.171 3.782 4.350 -0.661 0.000 0.191 829 E C 1.839 178.486 176.600 0.078 0.000 0.985 829 E CA 0.998 57.365 56.400 -0.054 0.000 0.801 829 E CB -0.040 29.613 29.700 -0.079 0.000 0.750 829 E HN 0.226 nan 8.360 nan 0.000 0.452 830 F N 0.140 119.934 119.950 -0.260 0.000 2.102 830 F HA -0.153 3.975 4.527 -0.665 0.000 0.298 830 F C 2.081 177.890 175.800 0.014 0.000 1.105 830 F CA 0.893 58.781 58.000 -0.187 0.000 1.239 830 F CB -0.951 37.849 39.000 -0.332 0.000 0.991 830 F HN 0.115 nan 8.300 nan 0.000 0.474 831 F N -0.161 119.925 119.950 0.226 0.000 2.293 831 F HA -0.091 4.044 4.527 -0.654 0.000 0.300 831 F C 2.579 178.422 175.800 0.073 0.000 1.086 831 F CA 0.663 58.746 58.000 0.139 0.000 1.375 831 F CB -1.809 37.270 39.000 0.132 0.000 1.045 831 F HN -0.145 nan 8.300 nan 0.000 0.516 832 S N -0.347 115.477 115.700 0.208 0.000 2.368 832 S HA -0.260 3.814 4.470 -0.661 0.000 0.225 832 S C 2.084 176.698 174.600 0.023 0.000 1.030 832 S CA 1.367 59.625 58.200 0.097 0.000 0.999 832 S CB -0.406 62.828 63.200 0.056 0.000 0.844 832 S HN 0.494 nan 8.310 nan 0.000 0.459 833 Q N 0.729 120.518 119.800 -0.019 0.000 2.020 833 Q HA -0.126 3.818 4.340 -0.661 0.000 0.202 833 Q C 2.278 178.251 176.000 -0.045 0.000 0.982 833 Q CA 1.721 57.413 55.803 -0.185 0.000 0.838 833 Q CB -0.677 27.922 28.738 -0.232 0.000 0.899 833 Q HN 0.559 nan 8.270 nan 0.000 0.423 834 G N 0.635 109.483 108.800 0.080 0.000 2.469 834 G HA2 -0.297 3.266 3.960 -0.661 0.000 0.219 834 G HA3 -0.297 3.266 3.960 -0.661 0.000 0.219 834 G C 0.937 175.898 174.900 0.101 0.000 1.150 834 G CA 1.147 46.316 45.100 0.116 0.000 0.763 834 G HN 0.414 nan 8.290 nan 0.000 0.561 835 D N 0.535 120.993 120.400 0.096 0.000 2.117 835 D HA -0.075 4.168 4.640 -0.661 0.000 0.197 835 D C 2.634 178.984 176.300 0.084 0.000 0.987 835 D CA 0.512 54.559 54.000 0.079 0.000 0.829 835 D CB -0.343 40.502 40.800 0.074 0.000 0.961 835 D HN 0.323 nan 8.370 nan 0.000 0.460 836 L N 0.595 121.868 121.223 0.085 0.000 2.131 836 L HA -0.138 3.805 4.340 -0.661 0.000 0.210 836 L C 2.302 179.308 176.870 0.226 0.000 1.092 836 L CA 1.074 56.004 54.840 0.150 0.000 0.759 836 L CB -0.328 41.816 42.059 0.141 0.000 0.903 836 L HN 0.018 nan 8.230 nan 0.000 0.435 837 E N 0.225 120.566 120.200 0.235 0.000 2.028 837 E HA -0.195 3.759 4.350 -0.661 0.000 0.191 837 E C 2.185 178.859 176.600 0.124 0.000 0.988 837 E CA 0.941 57.478 56.400 0.229 0.000 0.799 837 E CB 0.043 29.870 29.700 0.211 0.000 0.755 837 E HN 0.351 nan 8.360 nan 0.000 0.447 838 K N 0.550 121.008 120.400 0.097 0.000 2.034 838 K HA -0.212 3.712 4.320 -0.661 0.000 0.214 838 K C 2.160 178.796 176.600 0.060 0.000 1.051 838 K CA 1.420 57.746 56.287 0.065 0.000 0.931 838 K CB -0.276 32.256 32.500 0.054 0.000 0.715 838 K HN 0.075 nan 8.250 nan 0.000 0.446 839 A N 1.479 124.341 122.820 0.070 0.000 2.125 839 A HA -0.128 3.796 4.320 -0.661 0.000 0.219 839 A C 1.887 179.504 177.584 0.055 0.000 1.156 839 A CA 1.480 53.554 52.037 0.060 0.000 0.671 839 A CB -0.589 18.452 19.000 0.068 0.000 0.794 839 A HN 0.514 nan 8.150 nan 0.000 0.459 840 M N -3.767 115.869 119.600 0.061 0.000 2.404 840 M HA 0.497 4.580 4.480 -0.661 0.000 0.271 840 M C 0.930 177.243 176.300 0.021 0.000 1.128 840 M CA 0.618 55.939 55.300 0.035 0.000 0.982 840 M CB 0.313 32.929 32.600 0.027 0.000 1.445 840 M HN 0.561 nan 8.290 nan 0.000 0.495 841 G N 1.381 110.199 108.800 0.029 0.000 2.143 841 G HA2 -0.222 3.342 3.960 -0.661 0.000 0.249 841 G HA3 -0.222 3.342 3.960 -0.661 0.000 0.249 841 G C -0.799 174.113 174.900 0.020 0.000 0.981 841 G CA -0.041 45.071 45.100 0.020 0.000 0.665 841 G HN 0.551 nan 8.290 nan 0.000 0.528 842 N N 0.258 118.976 118.700 0.030 0.000 2.466 842 N HA 0.578 4.922 4.740 -0.661 0.000 0.294 842 N C 0.178 175.712 175.510 0.040 0.000 1.129 842 N CA -0.564 52.504 53.050 0.031 0.000 0.931 842 N CB 0.702 39.209 38.487 0.032 0.000 1.193 842 N HN 0.176 nan 8.380 nan 0.000 0.500 843 R N 1.646 122.166 120.500 0.033 0.000 2.202 843 R HA 0.385 4.328 4.340 -0.661 0.000 0.334 843 R C -2.121 174.204 176.300 0.042 0.000 1.036 843 R CA -1.401 54.719 56.100 0.034 0.000 0.878 843 R CB -0.019 30.296 30.300 0.024 0.000 1.067 843 R HN 0.412 nan 8.270 nan 0.000 0.457 844 P HA 0.038 nan 4.420 nan 0.000 0.270 844 P C 0.383 177.710 177.300 0.045 0.000 1.223 844 P CA -0.148 62.988 63.100 0.059 0.000 0.785 844 P CB 0.537 32.281 31.700 0.074 0.000 0.923 845 M N 0.700 120.321 119.600 0.034 0.000 2.247 845 M HA -0.083 4.000 4.480 -0.661 0.000 0.318 845 M C 1.802 178.136 176.300 0.056 0.000 1.054 845 M CA 0.691 56.007 55.300 0.027 0.000 1.117 845 M CB -0.062 32.532 32.600 -0.011 0.000 1.515 845 M HN 0.545 nan 8.290 nan 0.000 0.442 846 E N 2.400 122.637 120.200 0.062 0.000 2.118 846 E HA -0.247 3.706 4.350 -0.661 0.000 0.195 846 E C 1.778 178.470 176.600 0.153 0.000 0.992 846 E CA 2.001 58.452 56.400 0.085 0.000 0.804 846 E CB -0.029 29.715 29.700 0.073 0.000 0.741 846 E HN 0.785 nan 8.360 nan 0.000 0.458 847 M N -0.773 118.925 119.600 0.163 0.000 2.374 847 M HA -0.050 4.034 4.480 -0.661 0.000 0.264 847 M C 1.309 177.869 176.300 0.433 0.000 1.067 847 M CA 1.223 56.704 55.300 0.302 0.000 1.103 847 M CB 0.032 32.779 32.600 0.245 0.000 1.402 847 M HN 0.050 nan 8.290 nan 0.000 0.444 848 M N -0.471 119.277 119.600 0.247 0.000 2.428 848 M HA 0.282 4.365 4.480 -0.661 0.000 0.239 848 M C -0.283 176.237 176.300 0.366 0.000 1.121 848 M CA 0.232 55.717 55.300 0.308 0.000 1.019 848 M CB -0.885 31.759 32.600 0.074 0.000 1.485 848 M HN 0.156 nan 8.290 nan 0.000 0.484 849 D N 2.112 122.643 120.400 0.218 0.000 2.349 849 D HA 0.205 4.449 4.640 -0.661 0.000 0.232 849 D C 1.158 177.319 176.300 -0.231 0.000 1.071 849 D CA -0.158 53.862 54.000 0.035 0.000 0.832 849 D CB 1.342 42.156 40.800 0.025 0.000 1.086 849 D HN 0.308 nan 8.370 nan 0.000 0.504 850 R N 2.627 122.832 120.500 -0.492 0.000 2.285 850 R HA 0.002 3.946 4.340 -0.661 0.000 0.213 850 R C 0.386 176.431 176.300 -0.426 0.000 1.068 850 R CA 0.707 56.235 56.100 -0.953 0.000 1.004 850 R CB 0.169 30.014 30.300 -0.758 0.000 0.873 850 R HN 0.198 nan 8.270 nan 0.000 0.467 851 E N 1.181 121.251 120.200 -0.216 0.000 2.400 851 E HA 0.032 3.985 4.350 -0.661 0.000 0.195 851 E C 0.909 177.470 176.600 -0.064 0.000 1.012 851 E CA 0.726 57.065 56.400 -0.103 0.000 0.875 851 E CB 0.463 30.130 29.700 -0.055 0.000 0.859 851 E HN 0.482 nan 8.360 nan 0.000 0.498 852 K N -0.109 120.250 120.400 -0.068 0.000 2.424 852 K HA 0.300 4.224 4.320 -0.661 0.000 0.198 852 K C 0.721 177.337 176.600 0.027 0.000 1.190 852 K CA 0.212 56.493 56.287 -0.010 0.000 0.935 852 K CB 0.850 33.355 32.500 0.007 0.000 1.087 852 K HN -0.095 nan 8.250 nan 0.000 0.524 853 A N 1.671 124.499 122.820 0.012 0.000 2.546 853 A HA -0.012 3.911 4.320 -0.661 0.000 0.243 853 A C -0.998 176.649 177.584 0.106 0.000 1.063 853 A CA 0.489 52.579 52.037 0.089 0.000 0.757 853 A CB -0.300 18.845 19.000 0.243 0.000 0.991 853 A HN 0.318 nan 8.150 nan 0.000 0.503 854 Y N 4.733 124.990 120.300 -0.072 0.000 2.464 854 Y HA 0.383 4.538 4.550 -0.659 0.000 0.326 854 Y C 0.556 176.289 175.900 -0.278 0.000 0.969 854 Y CA -1.493 56.528 58.100 -0.132 0.000 1.270 854 Y CB 0.338 38.736 38.460 -0.103 0.000 1.103 854 Y HN 0.587 nan 8.280 nan 0.000 0.491 855 I N 7.442 127.617 120.570 -0.659 0.000 2.113 855 I HA -0.205 3.569 4.170 -0.661 0.000 0.242 855 I C -0.605 174.889 176.117 -1.039 0.000 1.064 855 I CA 1.056 61.830 61.300 -0.876 0.000 1.320 855 I CB -2.007 35.587 38.000 -0.677 0.000 1.028 855 I HN 0.500 nan 8.210 nan 0.000 0.406 856 P HA -0.208 nan 4.420 nan 0.000 0.215 856 P C 1.789 178.744 177.300 -0.574 0.000 1.157 856 P CA 1.683 64.255 63.100 -0.879 0.000 0.874 856 P CB -0.002 31.171 31.700 -0.878 0.000 0.790 857 E N -0.387 119.541 120.200 -0.454 0.000 2.072 857 E HA -0.143 3.811 4.350 -0.661 0.000 0.191 857 E C 1.923 178.448 176.600 -0.125 0.000 0.985 857 E CA 0.831 57.164 56.400 -0.112 0.000 0.801 857 E CB -0.562 29.220 29.700 0.137 0.000 0.750 857 E HN 0.113 nan 8.360 nan 0.000 0.452 858 L N 0.715 121.824 121.223 -0.191 0.000 2.017 858 L HA -0.220 3.724 4.340 -0.661 0.000 0.208 858 L C 2.866 179.677 176.870 -0.098 0.000 1.073 858 L CA 1.042 55.836 54.840 -0.077 0.000 0.745 858 L CB -0.484 41.547 42.059 -0.046 0.000 0.894 858 L HN 0.189 nan 8.230 nan 0.000 0.432 859 Q N 0.012 119.584 119.800 -0.380 0.000 2.084 859 Q HA -0.142 3.801 4.340 -0.661 0.000 0.202 859 Q C 2.342 178.193 176.000 -0.249 0.000 0.978 859 Q CA 1.602 57.126 55.803 -0.465 0.000 0.844 859 Q CB -0.274 27.679 28.738 -1.310 0.000 0.898 859 Q HN 0.562 nan 8.270 nan 0.000 0.426 860 I N 0.447 120.869 120.570 -0.246 0.000 2.286 860 I HA -0.267 3.506 4.170 -0.661 0.000 0.248 860 I C 2.287 178.359 176.117 -0.075 0.000 1.115 860 I CA 0.879 62.130 61.300 -0.081 0.000 1.392 860 I CB -0.218 37.764 38.000 -0.031 0.000 1.065 860 I HN 0.053 nan 8.210 nan 0.000 0.418 861 S N 0.618 116.300 115.700 -0.030 0.000 2.356 861 S HA -0.194 3.879 4.470 -0.661 0.000 0.223 861 S C 1.892 176.530 174.600 0.064 0.000 1.032 861 S CA 1.377 59.594 58.200 0.029 0.000 1.005 861 S CB -0.463 62.853 63.200 0.193 0.000 0.867 861 S HN 0.408 nan 8.310 nan 0.000 0.449 862 F N 2.553 122.500 119.950 -0.005 0.000 2.095 862 F HA -0.162 3.960 4.527 -0.676 0.000 0.298 862 F C 2.165 177.958 175.800 -0.010 0.000 1.104 862 F CA 1.454 59.460 58.000 0.010 0.000 1.232 862 F CB -0.326 38.666 39.000 -0.014 0.000 0.987 862 F HN 0.108 nan 8.300 nan 0.000 0.475 863 M N -0.034 119.528 119.600 -0.064 0.000 2.086 863 M HA -0.186 3.898 4.480 -0.661 0.000 0.261 863 M C 2.091 178.285 176.300 -0.177 0.000 1.067 863 M CA 1.703 56.932 55.300 -0.117 0.000 1.116 863 M CB -1.372 31.253 32.600 0.042 0.000 1.348 863 M HN 0.255 nan 8.290 nan 0.000 0.407 864 E N -0.704 119.358 120.200 -0.229 0.000 2.072 864 E HA -0.178 3.776 4.350 -0.661 0.000 0.191 864 E C 1.782 178.213 176.600 -0.282 0.000 0.985 864 E CA 1.207 57.429 56.400 -0.297 0.000 0.801 864 E CB -0.169 29.235 29.700 -0.493 0.000 0.750 864 E HN 0.691 nan 8.360 nan 0.000 0.452 865 H N -0.937 118.065 119.070 -0.114 0.000 2.520 865 H HA 0.143 4.302 4.556 -0.663 0.000 0.279 865 H C 1.666 176.851 175.328 -0.239 0.000 0.990 865 H CA 0.487 56.448 56.048 -0.145 0.000 1.288 865 H CB 0.617 30.321 29.762 -0.096 0.000 1.446 865 H HN 0.060 nan 8.280 nan 0.000 0.538 866 I N -0.786 119.628 120.570 -0.260 0.000 3.534 866 I HA 0.123 3.897 4.170 -0.661 0.000 0.251 866 I C 2.358 178.249 176.117 -0.377 0.000 1.136 866 I CA 0.569 61.640 61.300 -0.382 0.000 1.475 866 I CB -0.101 37.549 38.000 -0.583 0.000 1.526 866 I HN 0.131 nan 8.210 nan 0.000 0.454 867 A N 1.193 123.689 122.820 -0.539 0.000 1.858 867 A HA -0.197 3.726 4.320 -0.661 0.000 0.216 867 A C 2.337 179.972 177.584 0.085 0.000 1.190 867 A CA 1.831 53.755 52.037 -0.189 0.000 0.617 867 A CB -0.724 18.216 19.000 -0.100 0.000 0.827 867 A HN 0.327 nan 8.150 nan 0.000 0.443 868 M N -0.725 118.912 119.600 0.062 0.000 2.117 868 M HA -0.098 3.985 4.480 -0.661 0.000 0.262 868 M C -0.651 175.828 176.300 0.298 0.000 1.065 868 M CA 1.858 57.300 55.300 0.236 0.000 1.114 868 M CB -1.194 31.509 32.600 0.172 0.000 1.361 868 M HN 0.188 nan 8.290 nan 0.000 0.408 869 P HA -0.104 nan 4.420 nan 0.000 0.218 869 P C 1.324 178.770 177.300 0.243 0.000 1.149 869 P CA 1.267 64.492 63.100 0.209 0.000 0.817 869 P CB -0.133 31.625 31.700 0.096 0.000 0.785 870 I N -2.511 118.119 120.570 0.100 0.000 2.202 870 I HA -0.251 3.523 4.170 -0.661 0.000 0.242 870 I C 2.008 178.024 176.117 -0.168 0.000 1.091 870 I CA 1.507 62.768 61.300 -0.065 0.000 1.368 870 I CB -0.558 37.202 38.000 -0.400 0.000 1.058 870 I HN -0.068 nan 8.210 nan 0.000 0.410 871 Y N 0.598 120.988 120.300 0.150 0.000 2.373 871 Y HA -0.168 3.973 4.550 -0.681 0.000 0.293 871 Y C 2.414 178.421 175.900 0.179 0.000 1.129 871 Y CA 0.915 59.120 58.100 0.174 0.000 1.226 871 Y CB -0.381 38.185 38.460 0.177 0.000 1.000 871 Y HN 0.008 nan 8.280 nan 0.000 0.549 872 K N 0.942 121.490 120.400 0.247 0.000 2.057 872 K HA -0.098 3.825 4.320 -0.661 0.000 0.206 872 K C 1.780 178.371 176.600 -0.016 0.000 1.050 872 K CA 1.364 57.609 56.287 -0.070 0.000 0.935 872 K CB -0.757 31.655 32.500 -0.147 0.000 0.715 872 K HN 0.320 nan 8.250 nan 0.000 0.439 873 L N 0.080 121.329 121.223 0.043 0.000 2.046 873 L HA -0.159 3.785 4.340 -0.661 0.000 0.208 873 L C 2.283 179.177 176.870 0.039 0.000 1.077 873 L CA 0.672 55.523 54.840 0.017 0.000 0.747 873 L CB -0.460 41.616 42.059 0.029 0.000 0.896 873 L HN 0.171 nan 8.230 nan 0.000 0.432 874 L N -0.076 121.198 121.223 0.084 0.000 2.042 874 L HA -0.273 3.670 4.340 -0.661 0.000 0.210 874 L C 2.642 179.636 176.870 0.206 0.000 1.076 874 L CA 1.820 56.764 54.840 0.175 0.000 0.749 874 L CB -0.570 41.588 42.059 0.165 0.000 0.893 874 L HN 0.302 nan 8.230 nan 0.000 0.432 875 Q N -1.031 118.849 119.800 0.134 0.000 2.124 875 Q HA -0.232 3.711 4.340 -0.661 0.000 0.202 875 Q C 1.632 177.656 176.000 0.041 0.000 0.977 875 Q CA 1.916 57.775 55.803 0.093 0.000 0.850 875 Q CB -0.062 28.700 28.738 0.040 0.000 0.901 875 Q HN 0.528 nan 8.270 nan 0.000 0.429 876 D N 0.343 120.741 120.400 -0.004 0.000 2.144 876 D HA -0.129 4.115 4.640 -0.661 0.000 0.199 876 D C 1.815 178.071 176.300 -0.074 0.000 0.984 876 D CA 1.006 54.981 54.000 -0.042 0.000 0.834 876 D CB 0.001 40.766 40.800 -0.057 0.000 0.955 876 D HN 0.336 nan 8.370 nan 0.000 0.465 877 L N -1.426 119.725 121.223 -0.121 0.000 2.307 877 L HA 0.083 4.027 4.340 -0.661 0.000 0.211 877 L C 0.058 176.572 176.870 -0.594 0.000 1.099 877 L CA 0.409 55.019 54.840 -0.382 0.000 0.816 877 L CB 0.202 41.931 42.059 -0.550 0.000 0.952 877 L HN -0.138 nan 8.230 nan 0.000 0.455 878 F N -1.307 118.607 119.950 -0.059 0.000 2.810 878 F HA 0.327 4.462 4.527 -0.654 0.000 0.373 878 F C -1.914 173.880 175.800 -0.010 0.000 1.174 878 F CA -1.720 56.247 58.000 -0.055 0.000 1.141 878 F CB 0.829 39.754 39.000 -0.126 0.000 1.420 878 F HN -0.282 nan 8.300 nan 0.000 0.518 879 P HA -0.180 nan 4.420 nan 0.000 0.217 879 P C 1.171 178.540 177.300 0.114 0.000 1.148 879 P CA 1.501 64.659 63.100 0.098 0.000 0.828 879 P CB 0.234 31.976 31.700 0.070 0.000 0.783 880 K N -0.793 119.690 120.400 0.140 0.000 2.574 880 K HA 0.059 3.982 4.320 -0.661 0.000 0.193 880 K C 1.701 178.385 176.600 0.139 0.000 1.035 880 K CA 0.704 57.069 56.287 0.130 0.000 0.982 880 K CB -0.273 32.300 32.500 0.122 0.000 0.795 880 K HN 0.080 nan 8.250 nan 0.000 0.491 881 A N 0.629 123.517 122.820 0.113 0.000 2.251 881 A HA 0.164 4.087 4.320 -0.661 0.000 0.209 881 A C 2.110 179.708 177.584 0.023 0.000 1.187 881 A CA 0.803 52.850 52.037 0.016 0.000 0.823 881 A CB -0.197 18.846 19.000 0.072 0.000 0.846 881 A HN 0.265 nan 8.150 nan 0.000 0.486 882 A N 1.509 124.373 122.820 0.073 0.000 1.948 882 A HA -0.251 3.673 4.320 -0.661 0.000 0.220 882 A C 1.949 179.591 177.584 0.096 0.000 1.177 882 A CA 1.788 53.886 52.037 0.101 0.000 0.636 882 A CB -0.595 18.459 19.000 0.088 0.000 0.815 882 A HN 0.799 nan 8.150 nan 0.000 0.449 883 E N 0.133 120.355 120.200 0.036 0.000 2.204 883 E HA -0.170 3.783 4.350 -0.661 0.000 0.195 883 E C 1.818 178.376 176.600 -0.070 0.000 0.990 883 E CA 1.240 57.644 56.400 0.006 0.000 0.821 883 E CB -0.526 29.191 29.700 0.028 0.000 0.750 883 E HN 0.629 nan 8.360 nan 0.000 0.477 884 L N -0.045 121.085 121.223 -0.154 0.000 2.027 884 L HA -0.159 3.784 4.340 -0.661 0.000 0.206 884 L C 2.733 179.491 176.870 -0.186 0.000 1.074 884 L CA 1.584 56.272 54.840 -0.254 0.000 0.745 884 L CB -0.685 41.209 42.059 -0.276 0.000 0.898 884 L HN 0.166 nan 8.230 nan 0.000 0.433 885 Y N 1.085 121.346 120.300 -0.066 0.000 2.181 885 Y HA -0.231 3.921 4.550 -0.664 0.000 0.288 885 Y C 2.572 178.465 175.900 -0.011 0.000 1.146 885 Y CA 1.507 59.623 58.100 0.026 0.000 1.164 885 Y CB -0.029 38.485 38.460 0.090 0.000 0.982 885 Y HN 0.124 nan 8.280 nan 0.000 0.515 886 E N 0.552 120.717 120.200 -0.058 0.000 2.110 886 E HA -0.180 3.773 4.350 -0.661 0.000 0.193 886 E C 2.229 178.728 176.600 -0.169 0.000 0.988 886 E CA 1.182 57.506 56.400 -0.127 0.000 0.804 886 E CB -0.271 29.441 29.700 0.020 0.000 0.745 886 E HN 0.590 nan 8.360 nan 0.000 0.458 887 R N 0.455 120.864 120.500 -0.152 0.000 2.073 887 R HA -0.061 3.882 4.340 -0.661 0.000 0.234 887 R C 2.524 178.727 176.300 -0.162 0.000 1.134 887 R CA 1.137 57.158 56.100 -0.132 0.000 0.952 887 R CB -0.736 29.487 30.300 -0.129 0.000 0.850 887 R HN 0.064 nan 8.270 nan 0.000 0.433 888 V N 1.508 121.267 119.914 -0.259 0.000 2.295 888 V HA -0.249 3.474 4.120 -0.661 0.000 0.246 888 V C 2.613 178.598 176.094 -0.181 0.000 1.049 888 V CA 1.990 64.165 62.300 -0.208 0.000 1.024 888 V CB -0.884 30.804 31.823 -0.225 0.000 0.648 888 V HN 0.380 nan 8.190 nan 0.000 0.447 889 A N -0.405 122.201 122.820 -0.356 0.000 1.940 889 A HA -0.218 3.705 4.320 -0.661 0.000 0.219 889 A C 2.486 180.007 177.584 -0.104 0.000 1.176 889 A CA 2.316 54.187 52.037 -0.277 0.000 0.631 889 A CB -0.684 18.039 19.000 -0.462 0.000 0.814 889 A HN 0.512 nan 8.150 nan 0.000 0.446 890 S N 0.510 116.158 115.700 -0.087 0.000 2.368 890 S HA -0.139 3.935 4.470 -0.661 0.000 0.224 890 S C 1.874 176.505 174.600 0.052 0.000 1.029 890 S CA 1.242 59.431 58.200 -0.017 0.000 0.988 890 S CB -0.436 62.757 63.200 -0.012 0.000 0.838 890 S HN 0.671 nan 8.310 nan 0.000 0.462 891 N N 1.386 120.133 118.700 0.078 0.000 2.166 891 N HA -0.084 4.259 4.740 -0.661 0.000 0.186 891 N C 1.755 177.441 175.510 0.294 0.000 1.019 891 N CA 0.640 53.814 53.050 0.207 0.000 0.856 891 N CB -0.385 38.214 38.487 0.187 0.000 0.993 891 N HN 0.301 nan 8.380 nan 0.000 0.426 892 R N 1.506 122.142 120.500 0.225 0.000 2.081 892 R HA -0.083 3.861 4.340 -0.661 0.000 0.235 892 R C 1.173 177.596 176.300 0.206 0.000 1.131 892 R CA 1.145 57.405 56.100 0.266 0.000 0.960 892 R CB 0.005 30.377 30.300 0.118 0.000 0.856 892 R HN 0.133 nan 8.270 nan 0.000 0.436 893 E N -0.296 119.959 120.200 0.093 0.000 2.150 893 E HA -0.186 3.768 4.350 -0.661 0.000 0.193 893 E C 1.862 178.443 176.600 -0.031 0.000 0.985 893 E CA 1.071 57.485 56.400 0.025 0.000 0.814 893 E CB -0.437 29.252 29.700 -0.019 0.000 0.752 893 E HN 0.588 nan 8.360 nan 0.000 0.466 894 H N -1.286 117.686 119.070 -0.163 0.000 2.387 894 H HA -0.135 4.026 4.556 -0.659 0.000 0.299 894 H C 1.703 176.731 175.328 -0.499 0.000 1.090 894 H CA 1.670 57.427 56.048 -0.485 0.000 1.332 894 H CB -0.022 29.251 29.762 -0.816 0.000 1.386 894 H HN 0.155 nan 8.280 nan 0.000 0.516 895 W N -0.057 121.278 121.300 0.058 0.000 2.388 895 W HA -0.145 4.115 4.660 -0.666 0.000 0.294 895 W C 2.632 179.142 176.519 -0.016 0.000 1.212 895 W CA 1.399 58.792 57.345 0.080 0.000 1.271 895 W CB -0.355 29.170 29.460 0.107 0.000 1.126 895 W HN 0.079 nan 8.180 nan 0.000 0.535 896 T N 0.151 114.821 114.554 0.194 0.000 2.788 896 T HA -0.264 3.690 4.350 -0.661 0.000 0.268 896 T C 1.727 176.460 174.700 0.054 0.000 1.044 896 T CA 1.717 63.881 62.100 0.106 0.000 1.139 896 T CB -0.285 68.624 68.868 0.069 0.000 0.867 896 T HN 0.153 nan 8.240 nan 0.000 0.454 897 K N 1.238 121.603 120.400 -0.057 0.000 2.097 897 K HA -0.059 3.865 4.320 -0.661 0.000 0.205 897 K C 2.120 178.698 176.600 -0.036 0.000 1.050 897 K CA 1.295 57.514 56.287 -0.113 0.000 0.938 897 K CB -0.062 32.222 32.500 -0.361 0.000 0.718 897 K HN 0.391 nan 8.250 nan 0.000 0.442 898 V N -2.204 117.649 119.914 -0.100 0.000 3.608 898 V HA 0.094 3.817 4.120 -0.661 0.000 0.269 898 V C 1.496 177.579 176.094 -0.018 0.000 1.245 898 V CA 0.794 63.028 62.300 -0.110 0.000 1.138 898 V CB 0.469 32.261 31.823 -0.052 0.000 0.841 898 V HN 0.105 nan 8.190 nan 0.000 0.451 899 S N 1.725 117.490 115.700 0.108 0.000 2.399 899 S HA -0.193 3.880 4.470 -0.661 0.000 0.231 899 S C 1.873 176.626 174.600 0.255 0.000 1.022 899 S CA 1.799 60.099 58.200 0.167 0.000 0.983 899 S CB -0.698 62.596 63.200 0.158 0.000 0.803 899 S HN 1.000 nan 8.310 nan 0.000 0.480 900 H N 1.536 120.738 119.070 0.220 0.000 2.456 900 H HA 0.061 4.221 4.556 -0.660 0.000 0.296 900 H C 1.304 176.757 175.328 0.208 0.000 1.079 900 H CA 1.176 57.333 56.048 0.182 0.000 1.322 900 H CB -0.369 29.452 29.762 0.098 0.000 1.388 900 H HN 0.355 nan 8.280 nan 0.000 0.538 901 K N 0.230 120.454 120.400 -0.293 0.000 2.442 901 K HA -0.039 3.885 4.320 -0.661 0.000 0.198 901 K C 1.354 177.977 176.600 0.039 0.000 1.042 901 K CA 0.805 57.017 56.287 -0.125 0.000 0.958 901 K CB -0.103 32.244 32.500 -0.256 0.000 0.766 901 K HN 0.258 nan 8.250 nan 0.000 0.474 902 F N 0.897 120.876 119.950 0.048 0.000 2.780 902 F HA -0.017 4.113 4.527 -0.662 0.000 0.299 902 F C 0.798 176.681 175.800 0.138 0.000 1.146 902 F CA 0.251 58.330 58.000 0.131 0.000 1.428 902 F CB 0.389 39.547 39.000 0.263 0.000 1.115 902 F HN -0.223 nan 8.300 nan 0.000 0.583 903 T N 2.518 117.228 114.554 0.259 0.000 2.767 903 T HA 0.310 4.264 4.350 -0.661 0.000 0.284 903 T C 0.209 174.973 174.700 0.107 0.000 0.973 903 T CA -0.436 61.766 62.100 0.170 0.000 0.996 903 T CB 1.119 70.083 68.868 0.159 0.000 0.927 903 T HN -0.201 nan 8.240 nan 0.000 0.456 904 I N 5.121 125.735 120.570 0.073 0.000 2.406 904 I HA 0.150 3.924 4.170 -0.661 0.000 0.293 904 I C 0.720 176.874 176.117 0.061 0.000 1.101 904 I CA -0.114 61.206 61.300 0.033 0.000 1.334 904 I CB -0.174 37.828 38.000 0.004 0.000 1.421 904 I HN 0.334 nan 8.210 nan 0.000 0.513 905 R N 4.273 124.805 120.500 0.054 0.000 2.404 905 R HA 0.561 4.505 4.340 -0.661 0.000 0.291 905 R C 0.750 177.076 176.300 0.043 0.000 1.025 905 R CA 0.050 56.183 56.100 0.055 0.000 0.991 905 R CB 1.176 31.512 30.300 0.060 0.000 1.053 905 R HN 0.860 nan 8.270 nan 0.000 0.479 906 G N 1.756 110.583 108.800 0.045 0.000 2.569 906 G HA2 -0.301 3.263 3.960 -0.661 0.000 0.259 906 G HA3 -0.301 3.263 3.960 -0.661 0.000 0.259 906 G C -0.519 174.413 174.900 0.054 0.000 1.263 906 G CA -0.390 44.735 45.100 0.041 0.000 0.928 906 G HN 0.449 nan 8.290 nan 0.000 0.572 907 L N 1.796 123.047 121.223 0.047 0.000 2.360 907 L HA 0.489 4.432 4.340 -0.661 0.000 0.271 907 L C -1.540 175.348 176.870 0.029 0.000 1.057 907 L CA -1.864 53.013 54.840 0.062 0.000 0.803 907 L CB 1.434 43.527 42.059 0.057 0.000 1.207 907 L HN 0.426 nan 8.230 nan 0.000 0.445 908 P HA 0.034 nan 4.420 nan 0.000 0.269 908 P C 0.426 177.714 177.300 -0.021 0.000 1.211 908 P CA -0.034 63.036 63.100 -0.050 0.000 0.781 908 P CB 0.491 32.135 31.700 -0.094 0.000 0.877 909 S N 0.885 116.563 115.700 -0.037 0.000 2.407 909 S HA -0.201 3.872 4.470 -0.661 0.000 0.235 909 S C 1.321 175.918 174.600 -0.005 0.000 1.036 909 S CA 1.783 59.972 58.200 -0.019 0.000 1.013 909 S CB -0.952 62.232 63.200 -0.026 0.000 0.820 909 S HN 0.707 nan 8.310 nan 0.000 0.476 910 N N 1.272 119.972 118.700 -0.000 0.000 2.521 910 N HA -0.013 4.331 4.740 -0.661 0.000 0.188 910 N C -0.091 175.435 175.510 0.027 0.000 1.146 910 N CA 0.409 53.467 53.050 0.014 0.000 0.893 910 N CB -1.284 37.214 38.487 0.018 0.000 0.975 910 N HN 0.534 nan 8.380 nan 0.000 0.451 911 N N -1.658 117.060 118.700 0.030 0.000 2.714 911 N HA -0.219 4.124 4.740 -0.661 0.000 0.250 911 N C -1.213 174.331 175.510 0.057 0.000 1.117 911 N CA 0.768 53.842 53.050 0.040 0.000 0.719 911 N CB -1.084 37.419 38.487 0.028 0.000 1.081 911 N HN 0.371 nan 8.380 nan 0.000 0.557 912 S N -0.137 115.612 115.700 0.082 0.000 2.513 912 S HA 0.577 4.651 4.470 -0.661 0.000 0.299 912 S C 0.327 175.042 174.600 0.192 0.000 1.087 912 S CA -0.775 57.487 58.200 0.103 0.000 1.012 912 S CB 1.390 64.642 63.200 0.086 0.000 1.044 912 S HN 0.263 nan 8.310 nan 0.000 0.485 913 L N 3.230 124.533 121.223 0.134 0.000 2.741 913 L HA 0.254 4.198 4.340 -0.661 0.000 0.237 913 L C 0.804 177.648 176.870 -0.044 0.000 1.178 913 L CA -0.061 54.825 54.840 0.076 0.000 0.973 913 L CB -0.078 41.968 42.059 -0.022 0.000 1.255 913 L HN 0.608 nan 8.230 nan 0.000 0.498 914 D N 1.020 121.464 120.400 0.073 0.000 2.182 914 D HA -0.242 4.002 4.640 -0.661 0.000 0.201 914 D C 1.951 178.266 176.300 0.025 0.000 0.986 914 D CA 1.350 55.370 54.000 0.034 0.000 0.847 914 D CB -0.057 40.784 40.800 0.069 0.000 0.942 914 D HN 0.483 nan 8.370 nan 0.000 0.467 915 F N 0.283 120.235 119.950 0.003 0.000 2.373 915 F HA -0.032 4.099 4.527 -0.660 0.000 0.300 915 F C 0.768 176.570 175.800 0.003 0.000 1.080 915 F CA 0.226 58.228 58.000 0.003 0.000 1.417 915 F CB -0.592 38.410 39.000 0.003 0.000 1.070 915 F HN -0.168 nan 8.300 nan 0.000 0.546 916 L N 0.000 120.792 121.223 -0.719 0.000 2.949 916 L HA 0.000 3.944 4.340 -0.661 0.000 0.249 916 L CA 0.000 54.488 54.840 -0.586 0.000 0.813 916 L CB 0.000 41.724 42.059 -0.558 0.000 0.961 916 L HN 0.000 nan 8.230 nan 0.000 0.502